NAME: 11,12-EET; LC-ESI-QIT; MS2; CE PRECURSORMZ: 319.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC(O1)C(CC=CCC=CCCCC(O)=O)1 INCHI: InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10- INCHIKEY: InChIKey=MALFODICFSIXPO-KFKQDBFTSA-N COLLISIONENERGY: 20 FORMULA: C20H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000001; CAYMAN 55051; LIPIDBANK XPR6302; NIKKAJI J428.163B; Comment: PrecursorMz=319.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=20 V Num Peaks: 66 123.12 1 135.2 3 139.2 3 145.18 2 147.04 1 149.136 39 149.92 1 150.32 2 150.56 1 150.88 1 151.28 1 153.36 1 155.04 2 155.296 2 159.1 1 161.28 5 162.64 1 163.155 43 167.145 230 167.808 4 168.4 5 169.06 7 169.68 1 175.177 8 175.52 1 177.12 4 179.114 92 179.509 5 179.74 1 179.92 2 180.168 5 181.04 1 181.44 1 189.28 2 191.12 1 195.04 3 195.28 2 203.235 23 203.44 3 205.2 1 205.68 1 206.96 4 207.2 4 207.36 1 208.088 13 219.232 14 220.88 1 221.12 4 223.28 1 229.12 5 257.283 254 257.92 4 258.32 2 258.733 3 259.32 1 273.12 3 275.268 97 282.88 1 283.23 4 291.251 9 291.52 3 301.242 254 302 3 302.4 2 319.155 999 319.8 2 NAME: 11,12-EET; LC-ESI-QIT; MS2; CE PRECURSORMZ: 319.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC(O1)C(CC=CCC=CCCCC(O)=O)1 INCHI: InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10- INCHIKEY: InChIKey=QASFUMOKHFSJGL-LAFRSMQTSA-N COLLISIONENERGY: 25 FORMULA: C20H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000002; CAYMAN 55051; LIPIDBANK XPR6302; NIKKAJI J428.163B; Comment: PrecursorMz=319.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=25 V Num Peaks: 62 116.96 2 119.04 3 127.04 3 127.2 4 131.12 4 135.056 9 139.15 11 145.12 5 147.027 6 149.102 114 150.88 3 151.12 5 153.111 21 155.12 8 155.28 4 159.08 5 161.04 15 163.112 80 165.04 4 165.22 3 167.116 459 169.048 19 169.2 6 175.167 16 177.091 38 179.175 141 180.8 2 181.144 23 189.12 8 191.12 5 193.12 5 195.15 5 201.12 5 203.163 45 203.36 7 205.067 8 207.105 19 207.28 4 208.107 4 211.072 11 213.12 5 214.96 2 219.14 20 221.131 28 223.12 8 229.149 36 231.12 5 231.76 4 255.2 2 256.8 4 257.211 507 259.12 3 263.2 5 273.2 7 275.207 181 275.68 2 283.12 13 283.307 8 291.183 58 301.177 397 319.155 999 319.68 8 NAME: 11,12-EET; LC-ESI-QIT; MS2; CE PRECURSORMZ: 319.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC(O1)C(CC=CCC=CCCCC(O)=O)1 INCHI: InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10- INCHIKEY: InChIKey=OSOOWXRUSUHLOX-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C20H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000003; CAYMAN 55051; LIPIDBANK XPR6302; NIKKAJI J428.163B; Comment: PrecursorMz=319.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=30 V Num Peaks: 35 127.2 34 139.28 20 147.2 34 149.163 243 151.04 20 153.2 54 159.04 13 161.2 40 163.112 169 167.064 999 169.02 20 177.096 88 179.12 135 181.12 27 191.12 20 193.2 27 201.28 20 203.12 121 207.04 13 219.36 27 221.04 27 223.28 13 229.176 142 247.2 20 255.12 13 257.196 803 262.96 13 275.127 189 275.28 68 283.04 20 283.2 13 291.154 68 301.064 351 301.248 101 319.189 965 NAME: 11,12-EET; LC-ESI-QIT; MS2; CE PRECURSORMZ: 319.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC(O1)C(CC=CCC=CCCCC(O)=O)1 INCHI: InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10- INCHIKEY: InChIKey=OSOOWXRUSUHLOX-PBFVMIKGSA-N COLLISIONENERGY: 35 FORMULA: C20H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000004; CAYMAN 55051; LIPIDBANK XPR6302; NIKKAJI J428.163B; Comment: PrecursorMz=319.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=35 V Num Peaks: 14 147.12 143 148.96 500 149.138 856 159.04 214 163.04 285 167.12 856 181.04 214 203.08 214 221.12 143 255.04 143 257.2 500 275.22 214 301.2 357 319.08 999 NAME: 11,12-EET; LC-ESI-QIT; MS2; CE PRECURSORMZ: 319.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC(O1)C(CC=CCC=CCCCC(O)=O)1 INCHI: InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10- INCHIKEY: InChIKey=OUSYWCQYMPDAEO-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C20H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000005; CAYMAN 55051; LIPIDBANK XPR6302; NIKKAJI J428.163B; Comment: PrecursorMz=319.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=40 V Num Peaks: 3 149.04 666 167.2 999 319.04 666 NAME: 11,12-EET; LC-ESI-QIT; MS2; CE PRECURSORMZ: 319.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC(O1)C(CC=CCC=CCCCC(O)=O)1 INCHI: InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10- INCHIKEY: InChIKey=OUSYWCQYMPDAEO-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C20H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000006; CAYMAN 55051; LIPIDBANK XPR6302; NIKKAJI J428.163B; Comment: PrecursorMz=319.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=45 V Num Peaks: 19 120.96 500 129.12 999 131.36 500 147.12 500 148.8 500 149.2 500 153.2 500 161.2 500 163.28 500 167.04 500 185.04 500 189.04 500 195.76 999 215.04 500 229.2 500 232.08 500 257.12 999 277.92 500 319.04 500 NAME: 11,12-EET; LC-ESI-QIT; MS2; CE PRECURSORMZ: 319.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC(O1)C(CC=CCC=CCCCC(O)=O)1 INCHI: InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10- INCHIKEY: InChIKey=OUSYWCQYMPDAEO-UHFFFAOYSA-N COLLISIONENERGY: 50 FORMULA: C20H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000007; CAYMAN 55051; LIPIDBANK XPR6302; NIKKAJI J428.163B; Comment: PrecursorMz=319.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=50 V Num Peaks: 19 51.6 999 67.28 666 70.8 666 101.12 333 107.2 333 128.08 333 128.96 333 129.04 333 129.28 666 130.96 999 131.12 333 133.04 333 147.04 999 148.96 333 149.2 999 152.96 333 159.2 333 273.12 333 288.16 333 NAME: 11,12-EET; LC-ESI-QIT; MS2; CE PRECURSORMZ: 319.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC(O1)C(CC=CCC=CCCCC(O)=O)1 INCHI: InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10- INCHIKEY: InChIKey=OUSYWCQYMPDAEO-UHFFFAOYSA-N COLLISIONENERGY: 55 FORMULA: C20H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000008; CAYMAN 55051; LIPIDBANK XPR6302; NIKKAJI J428.163B; Comment: PrecursorMz=319.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=55 V Num Peaks: 9 71.2 333 97.36 999 115.12 333 146.8 666 149.12 333 161.12 333 163.12 333 163.2 666 257.2 333 NAME: 11,12-EET; LC-ESI-QIT; MS2; CE PRECURSORMZ: 319.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC(O1)C(CC=CCC=CCCCC(O)=O)1 INCHI: InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10- INCHIKEY: InChIKey=OUSYWCQYMPDAEO-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C20H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000009; CAYMAN 55051; LIPIDBANK XPR6302; NIKKAJI J428.163B; Comment: PrecursorMz=319.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=60 V Num Peaks: 1 66.72 999 NAME: 12,13-EODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 295.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O1)C(CC=CCCCCCCCC(O)=O)1 INCHI: InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8+ INCHIKEY: InChIKey=OUSYWCQYMPDAEO-UHFFFAOYSA-N COLLISIONENERGY: 10 FORMULA: C18H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000010; CAYMAN 52450; LIPIDBANK DFA8008; Comment: PrecursorMz=295.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=10 V Num Peaks: 13 195.247 22 196.44 1 233.341 3 277.395 59 278.009 1 278.24 1 278.383 1 278.733 2 295.164 999 296.044 13 296.57 4 296.778 1 297.173 1 NAME: 12,13-EODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 295.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O1)C(CC=CCCCCCCCC(O)=O)1 INCHI: InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8+ INCHIKEY: InChIKey=OUSYWCQYMPDAEO-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C18H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000011; CAYMAN 52450; LIPIDBANK DFA8008; Comment: PrecursorMz=295.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=15 V Num Peaks: 17 183.28 2 195.26 37 196.007 1 196.337 4 197.03 1 233.343 4 277.364 77 278.106 5 278.32 1 278.503 1 278.782 2 293.68 1 295.157 999 295.932 16 296.32 8 296.56 3 296.96 1 NAME: 12,13-EODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 295.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O1)C(CC=CCCCCCCCC(O)=O)1 INCHI: InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8+ INCHIKEY: InChIKey=OUSYWCQYMPDAEO-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C18H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000012; CAYMAN 52450; LIPIDBANK DFA8008; Comment: PrecursorMz=295.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=20 V Num Peaks: 36 177.12 1 177.316 1 177.52 1 179.248 2 181.376 1 182.8 1 183.244 20 183.988 2 194.4 1 194.573 1 195.251 162 196.137 14 197.063 2 197.43 1 197.72 1 198.64 1 199.063 1 227.44 1 233.352 5 251.12 1 251.28 1 251.528 1 259.44 1 267.303 1 277.338 211 277.996 18 278.16 14 278.391 14 278.72 9 278.997 3 279.45 1 293.366 7 295.164 999 295.975 10 296.625 2 296.862 1 NAME: 12,13-EODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 295.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O1)C(CC=CCCCCCCCC(O)=O)1 INCHI: InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8+ INCHIKEY: InChIKey=OUSYWCQYMPDAEO-UHFFFAOYSA-N COLLISIONENERGY: 25 FORMULA: C18H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000013; CAYMAN 52450; LIPIDBANK DFA8008; Comment: PrecursorMz=295.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=25 V Num Peaks: 53 113.12 1 129.072 1 171.187 2 177.195 9 179.19 11 179.44 1 180.24 1 181.2 4 181.36 1 182.83 1 183.205 56 183.84 1 184.127 1 184.384 1 184.56 1 188 1 194.08 1 195.203 296 196.188 15 196.4 6 196.565 1 196.888 3 197.225 4 197.47 2 197.76 1 198.16 2 198.32 1 211.17 1 223.32 1 227.12 1 227.405 2 233.273 18 234.24 1 251.366 12 259.04 1 259.36 3 261.12 1 267.4 1 275.309 2 276.56 1 277.252 458 277.981 17 278.318 5 278.594 6 279.157 3 279.76 1 280.48 1 293.237 14 295.158 999 295.92 1 296.08 2 296.24 1 296.54 1 NAME: 12,13-EODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 295.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O1)C(CC=CCCCCCCCC(O)=O)1 INCHI: InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8+ INCHIKEY: InChIKey=OUSYWCQYMPDAEO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C18H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000014; CAYMAN 52450; LIPIDBANK DFA8008; Comment: PrecursorMz=295.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=30 V Num Peaks: 56 99.12 1 113.1 2 127.24 1 129.053 2 151.36 2 167.04 1 169.12 1 171.04 2 171.2 2 177.18 18 179.178 29 179.84 1 181.083 13 181.52 2 182.38 1 183.19 109 184 1 184.24 1 185.44 1 194.64 1 195.146 418 195.848 5 196.08 2 196.583 5 197.233 5 205.088 4 205.28 1 211.28 1 219.12 1 220.4 1 221.12 2 223.303 5 227.12 1 227.28 3 233.237 26 233.92 1 238.24 1 249.24 3 251.251 20 251.5 2 253.2 1 257.2 1 259.221 13 267.28 2 274.88 1 275.2 4 275.36 6 277.21 803 277.98 4 278.349 8 278.96 1 293.195 23 295.167 999 295.84 3 296.56 1 296.8 1 NAME: 12,13-EODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 295.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O1)C(CC=CCCCCCCCC(O)=O)1 INCHI: InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8+ INCHIKEY: InChIKey=OUSYWCQYMPDAEO-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C18H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000015; CAYMAN 52450; LIPIDBANK DFA8008; Comment: PrecursorMz=295.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=35 V Num Peaks: 35 99.12 6 111.04 3 113.07 10 127.12 5 167.04 2 169.04 2 169.2 3 175.12 5 176.96 6 177.14 20 179.12 29 179.28 13 181.2 7 183.116 186 195.118 515 197.24 3 203.12 7 205.25 12 220.08 17 227.04 11 227.36 3 233.18 35 238.08 3 241.2 4 249.04 6 251.227 19 259.12 50 259.28 11 275.143 6 276.8 2 277.168 999 277.84 2 293.194 35 295.155 768 295.98 5 NAME: 12,13-EODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 295.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O1)C(CC=CCCCCCCCC(O)=O)1 INCHI: InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8+ INCHIKEY: InChIKey=OUSYWCQYMPDAEO-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C18H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000016; CAYMAN 52450; LIPIDBANK DFA8008; Comment: PrecursorMz=295.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=40 V Num Peaks: 17 98.96 30 99.28 22 112.96 30 162.96 22 177.04 59 179.04 30 183.098 259 195.078 363 205.12 22 222.08 22 223.04 15 233.04 52 233.18 52 259.223 22 277.188 999 293.28 44 295.208 511 NAME: 12,13-EODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 295.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O1)C(CC=CCCCCCCCC(O)=O)1 INCHI: InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8+ INCHIKEY: InChIKey=OUSYWCQYMPDAEO-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C18H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000017; CAYMAN 52450; LIPIDBANK DFA8008; Comment: PrecursorMz=295.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=45 V Num Peaks: 6 113.04 231 183.12 384 195.132 999 221.12 307 227.2 231 277.102 768 NAME: 12,13-EODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 295.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O1)C(CC=CCCCCCCCC(O)=O)1 INCHI: InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8+ INCHIKEY: InChIKey=OUSYWCQYMPDAEO-UHFFFAOYSA-N COLLISIONENERGY: 50 FORMULA: C18H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000018; CAYMAN 52450; LIPIDBANK DFA8008; Comment: PrecursorMz=295.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=50 V Num Peaks: 4 113.12 666 179.12 999 183.12 666 194.88 666 NAME: 12-HEPE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC(O)C=CC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h3-4,7-11,13-14,17,19,21H,2,5-6,12,15-16,18H2,1H3,(H,22,23)/b4-3-,9-7-,11-8-,13-10-,17-14+/t19-/m0/s1 INCHIKEY: InChIKey=LRTFPLFDLJYEKT-UHFFFAOYSA-N COLLISIONENERGY: 10 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000019; CAS 81187-21-5; CAYMAN 32540; LIPIDBANK DFA8125; NIKKAJI J343.413C; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=10 V Num Peaks: 17 135.28 1 153.12 1 163.185 10 177.06 2 179.118 30 207.12 3 208.267 9 223.28 1 255.219 47 255.92 1 256.08 1 273.2 9 281.2 1 299.224 44 299.92 1 317.132 999 318 1 NAME: 12-HEPE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC(O)C=CC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h3-4,7-11,13-14,17,19,21H,2,5-6,12,15-16,18H2,1H3,(H,22,23)/b4-3-,9-7-,11-8-,13-10-,17-14+/t19-/m0/s1 INCHIKEY: InChIKey=LRTFPLFDLJYEKT-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000020; CAS 81187-21-5; CAYMAN 32540; LIPIDBANK DFA8125; NIKKAJI J343.413C; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=15 V Num Peaks: 17 163.132 13 177.12 1 179.113 40 180.08 1 201.04 1 207.107 2 208.172 5 255.221 89 255.68 1 255.943 1 273.24 11 273.58 1 281.2 1 299.198 44 299.76 1 317.129 999 318.32 1 NAME: 12-HEPE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC(O)C=CC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h3-4,7-11,13-14,17,19,21H,2,5-6,12,15-16,18H2,1H3,(H,22,23)/b4-3-,9-7-,11-8-,13-10-,17-14+/t19-/m0/s1 INCHIKEY: InChIKey=LRTFPLFDLJYEKT-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000021; CAS 81187-21-5; CAYMAN 32540; LIPIDBANK DFA8125; NIKKAJI J343.413C; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=20 V Num Peaks: 32 135.08 3 136.94 1 145.2 1 145.36 1 153.14 1 161.04 5 162.88 2 163.2 21 163.36 3 177.04 5 178.8 5 179.096 95 180.16 3 181.12 2 189.1 2 189.28 2 201.227 9 205.28 1 207.087 15 208.08 3 223.12 2 225.12 1 231.12 1 255.182 225 273.168 39 273.52 1 289.12 3 299.183 129 300.24 1 316.64 1 317.137 999 317.65 2 NAME: 12-HEPE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC(O)C=CC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h3-4,7-11,13-14,17,19,21H,2,5-6,12,15-16,18H2,1H3,(H,22,23)/b4-3-,9-7-,11-8-,13-10-,17-14+/t19-/m0/s1 INCHIKEY: InChIKey=LRTFPLFDLJYEKT-UHFFFAOYSA-N COLLISIONENERGY: 25 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000022; CAS 81187-21-5; CAYMAN 32540; LIPIDBANK DFA8125; NIKKAJI J343.413C; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=25 V Num Peaks: 27 135.2 3 145.12 10 161.08 10 161.28 3 163.068 91 173.2 3 175.2 5 177.12 7 179.086 257 181.04 7 188.96 5 201.04 20 207.149 25 208.16 12 213.2 7 223.12 5 227.12 5 227.28 7 231.2 7 255.17 451 255.52 15 273.16 140 281.04 3 289.12 3 299.123 188 317.16 999 317.76 3 NAME: 12-HEPE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC(O)C=CC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h3-4,7-11,13-14,17,19,21H,2,5-6,12,15-16,18H2,1H3,(H,22,23)/b4-3-,9-7-,11-8-,13-10-,17-14+/t19-/m0/s1 INCHIKEY: InChIKey=LRTFPLFDLJYEKT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000023; CAS 81187-21-5; CAYMAN 32540; LIPIDBANK DFA8125; NIKKAJI J343.413C; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=30 V Num Peaks: 16 152.96 10 159.04 10 161.12 20 163.2 39 177.04 69 179.1 147 189.24 10 191.12 39 201.13 34 207.12 15 213.2 20 243.12 24 255.163 402 273.091 108 299.12 98 317.209 999 NAME: 12-HEPE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC(O)C=CC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h3-4,7-11,13-14,17,19,21H,2,5-6,12,15-16,18H2,1H3,(H,22,23)/b4-3-,9-7-,11-8-,13-10-,17-14+/t19-/m0/s1 INCHIKEY: InChIKey=LRTFPLFDLJYEKT-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000024; CAS 81187-21-5; CAYMAN 32540; LIPIDBANK DFA8125; NIKKAJI J343.413C; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=35 V Num Peaks: 9 147.28 21 161.093 41 178.96 34 179.12 55 187.12 28 201.12 28 255.04 124 255.28 34 317.223 999 NAME: 12-HEPE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC(O)C=CC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h3-4,7-11,13-14,17,19,21H,2,5-6,12,15-16,18H2,1H3,(H,22,23)/b4-3-,9-7-,11-8-,13-10-,17-14+/t19-/m0/s1 INCHIKEY: InChIKey=LRTFPLFDLJYEKT-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000025; CAS 81187-21-5; CAYMAN 32540; LIPIDBANK DFA8125; NIKKAJI J343.413C; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=40 V Num Peaks: 8 119.04 36 119.2 36 163.04 48 173.04 24 179.04 24 245.04 36 317.214 999 317.6 36 NAME: 12-HEPE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC(O)C=CC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h3-4,7-11,13-14,17,19,21H,2,5-6,12,15-16,18H2,1H3,(H,22,23)/b4-3-,9-7-,11-8-,13-10-,17-14+/t19-/m0/s1 INCHIKEY: InChIKey=LRTFPLFDLJYEKT-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000026; CAS 81187-21-5; CAYMAN 32540; LIPIDBANK DFA8125; NIKKAJI J343.413C; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=45 V Num Peaks: 2 245.12 100 317.156 999 NAME: 12-HEPE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC(O)C=CC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h3-4,7-11,13-14,17,19,21H,2,5-6,12,15-16,18H2,1H3,(H,22,23)/b4-3-,9-7-,11-8-,13-10-,17-14+/t19-/m0/s1 INCHIKEY: InChIKey=LRTFPLFDLJYEKT-UHFFFAOYSA-N COLLISIONENERGY: 50 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000027; CAS 81187-21-5; CAYMAN 32540; LIPIDBANK DFA8125; NIKKAJI J343.413C; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=50 V Num Peaks: 2 245.12 999 317.2 749 NAME: 12-HETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 319.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC(O)C=CC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1 INCHIKEY: InChIKey=LRTFPLFDLJYEKT-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C20H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000028; CAS 54397-83-0; CAYMAN 34570; CHEBI 34146; KEGG C14777; LIPIDBANK XPR6102; NIKKAJI J356.364B; Comment: PrecursorMz=319.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=20 V Num Peaks: 66 117.04 1 135.301 15 135.703 1 139.258 7 139.44 3 145.34 3 153.25 2 153.76 1 159.52 1 161.058 5 161.42 1 163.245 45 163.81 1 164.08 1 164.48 1 166.8 1 166.98 1 177.12 8 177.28 2 178.56 1 179.215 180 179.84 3 180.16 14 180.848 3 181.27 6 181.52 2 181.776 2 182.64 1 183.12 1 189.2 1 189.44 2 190.4 1 191.44 1 203.275 16 203.44 5 203.564 2 206.72 1 207.237 5 208.32 12 209.28 1 215.32 1 215.52 1 223.24 2 229.227 1 229.44 1 256.72 1 257.373 370 258.027 20 258.32 6 258.64 10 259.36 1 275.36 29 275.84 1 276.64 1 283.52 1 291.52 1 301.325 291 301.98 18 302.313 6 302.64 3 302.88 1 303.52 1 304.64 1 319.169 999 319.84 1 320 2 NAME: 12-HETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 319.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC(O)C=CC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1 INCHIKEY: InChIKey=LRTFPLFDLJYEKT-UHFFFAOYSA-N COLLISIONENERGY: 25 FORMULA: C20H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000029; CAS 54397-83-0; CAYMAN 34570; CHEBI 34146; KEGG C14777; LIPIDBANK XPR6102; NIKKAJI J356.364B; Comment: PrecursorMz=319.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=25 V Num Peaks: 106 107.08 1 117.2 2 121.12 1 129.2 1 135.144 22 138.64 1 138.96 5 139.28 8 140.16 1 145.155 7 145.52 1 149.143 1 153.233 22 155.04 5 155.2 2 155.52 1 159.2 3 159.36 2 161.14 20 161.76 1 162 1 162.88 10 163.203 68 163.68 1 163.92 1 164.08 3 164.72 2 165.06 1 165.44 1 166 1 167.52 1 175.2 1 176.96 6 177.184 15 178.08 1 179.161 342 180.11 39 181.138 24 181.52 2 181.68 1 182.08 1 182.28 1 183.04 1 183.92 2 185.12 1 186.56 1 187.28 1 189.213 8 189.44 1 190.16 1 191.155 7 193.2 3 193.44 1 203.215 102 204.4 1 205.18 2 205.36 1 205.6 1 207.132 20 208.154 21 209.2 1 210.88 1 213.06 1 215.269 8 215.52 2 217.223 1 219.28 2 221.2 1 221.36 1 223.136 13 223.52 1 225.12 1 229.314 40 229.84 1 230.4 1 231.02 1 231.3 1 231.52 1 237.12 2 237.36 1 247.12 2 247.28 1 249.2 1 255.2 1 257.259 820 257.946 22 258.16 4 258.4 5 258.56 2 258.88 1 263.2 1 271.2 1 271.6 1 273.2 1 275.284 112 275.95 1 283.317 23 291.324 25 292.56 1 301.226 559 301.816 3 302.16 3 302.64 2 303.04 1 319.159 999 320 2 NAME: 12-HETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 319.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC(O)C=CC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1 INCHIKEY: InChIKey=LRTFPLFDLJYEKT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C20H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000030; CAS 54397-83-0; CAYMAN 34570; CHEBI 34146; KEGG C14777; LIPIDBANK XPR6102; NIKKAJI J356.364B; Comment: PrecursorMz=319.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=30 V Num Peaks: 49 95.12 2 117.2 2 133.12 3 135.227 5 139.152 30 143.12 2 144.88 3 145.12 3 153.14 34 155.04 3 159.12 12 161.112 38 163.058 107 177.138 52 179.11 365 179.84 3 180.16 3 181.108 47 188.72 3 189.156 32 191.04 5 191.2 5 201.28 3 203.159 166 205.12 7 205.28 3 207.04 28 208.16 5 211.12 5 215.133 26 217.12 6 219.2 3 223.12 5 223.28 6 225.12 3 229.186 129 231.44 2 233.28 2 255.12 11 257.193 999 257.84 6 265.2 5 275.251 106 283.141 76 291.228 38 299.12 3 301.159 551 301.6 2 319.154 531 NAME: 12-HETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 319.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC(O)C=CC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1 INCHIKEY: InChIKey=LRTFPLFDLJYEKT-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C20H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000031; CAS 54397-83-0; CAYMAN 34570; CHEBI 34146; KEGG C14777; LIPIDBANK XPR6102; NIKKAJI J356.364B; Comment: PrecursorMz=319.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=35 V Num Peaks: 29 56.64 14 81.12 21 119.12 14 139.04 21 139.2 28 153.2 41 161.12 83 163.138 227 175.2 28 177.04 48 177.2 69 179.112 365 181.04 28 187.04 28 189.16 28 203.169 303 203.44 28 205.2 21 215.16 41 229.125 324 257.182 999 257.52 28 275.04 28 275.2 55 283.2 34 283.36 28 301.16 248 301.44 14 319.18 165 NAME: 12-HETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 319.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC(O)C=CC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1 INCHIKEY: InChIKey=LRTFPLFDLJYEKT-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C20H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000032; CAS 54397-83-0; CAYMAN 34570; CHEBI 34146; KEGG C14777; LIPIDBANK XPR6102; NIKKAJI J356.364B; Comment: PrecursorMz=319.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=40 V Num Peaks: 7 160.96 250 163.04 500 189.12 999 203.12 999 229.12 749 229.36 250 257.04 749 NAME: 12-HETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 319.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC(O)C=CC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1 INCHIKEY: InChIKey=VHCNQEUWZYOAEV-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C20H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000033; CAS 54397-83-0; CAYMAN 34570; CHEBI 34146; KEGG C14777; LIPIDBANK XPR6102; NIKKAJI J356.364B; Comment: PrecursorMz=319.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=45 V Num Peaks: 1 203.12 999 NAME: 12-HETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 319.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC(O)C=CC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1 INCHIKEY: InChIKey=VHCNQEUWZYOAEV-UHFFFAOYSA-N COLLISIONENERGY: 50 FORMULA: C20H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000034; CAS 54397-83-0; CAYMAN 34570; CHEBI 34146; KEGG C14777; LIPIDBANK XPR6102; NIKKAJI J356.364B; Comment: PrecursorMz=319.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=50 V Num Peaks: 1 109.2 999 NAME: 12-HETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 319.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC(O)C=CC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1 INCHIKEY: InChIKey=VHCNQEUWZYOAEV-UHFFFAOYSA-N COLLISIONENERGY: 55 FORMULA: C20H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000035; CAS 54397-83-0; CAYMAN 34570; CHEBI 34146; KEGG C14777; LIPIDBANK XPR6102; NIKKAJI J356.364B; Comment: PrecursorMz=319.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=55 V Num Peaks: 1 56 999 NAME: 12-HETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 319.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC(O)C=CC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1 INCHIKEY: InChIKey=VHCNQEUWZYOAEV-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C20H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000036; CAS 54397-83-0; CAYMAN 34570; CHEBI 34146; KEGG C14777; LIPIDBANK XPR6102; NIKKAJI J356.364B; Comment: PrecursorMz=319.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=60 V Num Peaks: 1 157.04 999 NAME: 13-HODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 295.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7+,15-12+ INCHIKEY: InChIKey=VHCNQEUWZYOAEV-UHFFFAOYSA-N COLLISIONENERGY: 10 FORMULA: C18H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000037; CAS 29623-28-7; CAYMAN 38610; LIPIDBANK DFA8023; NIKKAJI J360.977D; Comment: PrecursorMz=295.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=10 V Num Peaks: 7 195.12 2 195.28 1 277.291 7 295.161 999 295.866 3 296.295 3 296.713 2 NAME: 13-HODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 295.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7+,15-12+ INCHIKEY: InChIKey=VHCNQEUWZYOAEV-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C18H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000038; CAS 29623-28-7; CAYMAN 38610; LIPIDBANK DFA8023; NIKKAJI J360.977D; Comment: PrecursorMz=295.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=15 V Num Peaks: 9 195.177 8 233.2 1 277.275 19 278 1 295.162 999 296.006 7 296.24 1 296.6 2 297.12 1 NAME: 13-HODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 295.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7+,15-12+ INCHIKEY: InChIKey=VHCNQEUWZYOAEV-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C18H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000039; CAS 29623-28-7; CAYMAN 38610; LIPIDBANK DFA8023; NIKKAJI J360.977D; Comment: PrecursorMz=295.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=20 V Num Peaks: 18 195.211 56 195.87 1 196.257 3 196.82 1 197.52 1 233.12 1 233.28 2 238.267 1 251.28 1 277.293 94 278.02 1 278.342 2 278.606 1 278.976 1 279.24 1 295.16 999 296.006 4 296.768 1 NAME: 13-HODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 295.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7+,15-12+ INCHIKEY: InChIKey=VHCNQEUWZYOAEV-UHFFFAOYSA-N COLLISIONENERGY: 25 FORMULA: C18H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000040; CAS 29623-28-7; CAYMAN 38610; LIPIDBANK DFA8023; NIKKAJI J360.977D; Comment: PrecursorMz=295.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=25 V Num Peaks: 38 113.08 1 171.173 1 177.12 2 177.28 1 179.224 4 181.12 1 181.26 1 194.48 1 194.75 1 195.167 187 195.76 7 196.023 4 196.353 7 196.603 3 196.94 1 197.234 1 197.84 1 223.232 1 227.2 1 227.6 1 233.247 10 251.3 5 259.305 2 277.251 294 278.034 13 278.24 3 278.4 1 278.61 4 278.88 1 279.16 1 280.48 1 293.329 3 295.161 999 295.845 4 296.057 1 296.336 1 296.58 1 296.96 1 NAME: 13-HODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 295.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7+,15-12+ INCHIKEY: InChIKey=VHCNQEUWZYOAEV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C18H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000041; CAS 29623-28-7; CAYMAN 38610; LIPIDBANK DFA8023; NIKKAJI J360.977D; Comment: PrecursorMz=295.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=30 V Num Peaks: 39 113.102 3 169.12 2 177.155 10 179.204 15 180.56 1 180.88 1 181.096 2 181.28 3 194.64 1 195.152 309 195.88 4 196.56 1 196.91 1 205.36 1 222.16 1 222.48 1 227.2 2 227.44 1 231.36 1 233.29 17 239.44 1 249.28 1 251.04 6 251.304 5 259.172 5 259.36 2 259.6 1 267.28 1 275.12 2 275.44 1 277.207 566 277.975 5 278.24 6 278.56 2 293.12 9 293.28 2 295.163 999 295.98 2 296.56 2 NAME: 13-HODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 295.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7+,15-12+ INCHIKEY: InChIKey=VHCNQEUWZYOAEV-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C18H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000042; CAS 29623-28-7; CAYMAN 38610; LIPIDBANK DFA8023; NIKKAJI J360.977D; Comment: PrecursorMz=295.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=35 V Num Peaks: 26 99.013 4 113.152 13 159.12 2 169.04 7 169.2 3 171.06 3 177.145 38 179.12 44 181.104 13 187.12 3 195.111 465 196.96 3 197.12 6 205.132 13 222.16 3 223.16 14 227.18 10 233.214 33 251.229 13 259.184 19 267.2 3 275.166 15 277.18 999 292.96 5 293.14 6 295.154 960 NAME: 13-HODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 295.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7+,15-12+ INCHIKEY: InChIKey=VHCNQEUWZYOAEV-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C18H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000043; CAS 29623-28-7; CAYMAN 38610; LIPIDBANK DFA8023; NIKKAJI J360.977D; Comment: PrecursorMz=295.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=40 V Num Peaks: 21 113.04 9 171.04 9 177.138 30 179.12 26 181.12 13 194.72 9 195.137 715 197.12 17 205.2 17 220.16 22 223.04 17 223.2 17 233.12 13 251.2 13 259.12 47 259.28 22 267.2 9 275.2 13 277.142 999 293.12 9 295.125 534 NAME: 13-HODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 295.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7+,15-12+ INCHIKEY: InChIKey=VHCNQEUWZYOAEV-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C18H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000044; CAS 29623-28-7; CAYMAN 38610; LIPIDBANK DFA8023; NIKKAJI J360.977D; Comment: PrecursorMz=295.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=45 V Num Peaks: 8 195.2 343 205.12 143 221.12 114 222.08 171 223.04 114 233.12 86 259.28 114 277.156 999 NAME: 13-HODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 295.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7+,15-12+ INCHIKEY: InChIKey=VHCNQEUWZYOAEV-UHFFFAOYSA-N COLLISIONENERGY: 50 FORMULA: C18H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000045; CAS 29623-28-7; CAYMAN 38610; LIPIDBANK DFA8023; NIKKAJI J360.977D; Comment: PrecursorMz=295.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=50 V Num Peaks: 1 195.04 999 NAME: 13-HOTrE(r); LC-ESI-QIT; MS2; CE PRECURSORMZ: 293.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC=CCC=CCCCCC(O)=O INCHI: InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h4,6-7,9,12,15,17,19H,2-3,5,8,10-11,13-14,16H2,1H3,(H,20,21)/b6-4-,9-7-,15-12+/t17-/m0/s1 INCHIKEY: InChIKey=VHCNQEUWZYOAEV-UHFFFAOYSA-N COLLISIONENERGY: 10 FORMULA: C18H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000046; CAS 74784-20-6; CAYMAN 39610; LIPIDBANK DFA8146; Comment: PrecursorMz=293.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=10 V Num Peaks: 22 149.239 8 193.231 60 194.051 4 194.587 1 221.256 11 222.16 1 222.56 1 231.335 33 232.24 1 235.92 2 236.24 21 237.16 2 238.08 1 249.28 1 257.36 1 275.306 150 275.932 3 276.36 5 276.674 2 293.152 999 294.062 1 294.32 1 NAME: 13-HOTrE(r); LC-ESI-QIT; MS2; CE PRECURSORMZ: 293.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC=CCC=CCCCCC(O)=O INCHI: InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h4,6-7,9,12,15,17,19H,2-3,5,8,10-11,13-14,16H2,1H3,(H,20,21)/b6-4-,9-7-,15-12+/t17-/m0/s1 INCHIKEY: InChIKey=DVBDYPDVNRJKNJ-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C18H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000047; CAS 74784-20-6; CAYMAN 39610; LIPIDBANK DFA8146; Comment: PrecursorMz=293.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=15 V Num Peaks: 42 149.194 13 175.04 1 177.233 1 177.6 1 191.12 1 191.36 1 192.32 1 192.693 1 193.214 78 194.08 1 194.379 4 194.88 2 195.136 1 195.36 1 220.32 1 221.26 20 221.6 1 221.92 1 222.12 1 222.436 1 231.325 75 231.92 1 232.176 1 232.528 2 236.198 38 236.813 1 237.44 1 237.68 1 238.64 1 249.2 3 275.286 208 275.936 10 276.328 5 276.64 1 276.88 1 277.12 1 277.28 1 277.48 1 293.148 999 293.971 3 294.59 1 294.8 1 NAME: 13-HOTrE(r); LC-ESI-QIT; MS2; CE PRECURSORMZ: 293.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC=CCC=CCCCCC(O)=O INCHI: InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h4,6-7,9,12,15,17,19H,2-3,5,8,10-11,13-14,16H2,1H3,(H,20,21)/b6-4-,9-7-,15-12+/t17-/m0/s1 INCHIKEY: InChIKey=DVBDYPDVNRJKNJ-UHFFFAOYNA-N COLLISIONENERGY: 20 FORMULA: C18H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000048; CAS 74784-20-6; CAYMAN 39610; LIPIDBANK DFA8146; Comment: PrecursorMz=293.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=20 V Num Peaks: 52 112.96 1 149.209 45 150.08 1 154.8 1 162.96 1 173.2 1 175.113 6 177.24 9 191.32 3 192.72 1 193.188 187 194.06 3 194.393 9 195.14 3 195.36 1 196.587 1 197.04 1 220.205 12 221.206 59 221.92 1 222.08 1 222.24 1 222.4 1 223.04 2 223.331 2 224.8 1 225.6 1 231.286 185 231.737 7 231.92 7 232.235 4 232.56 2 232.96 1 233.867 1 236.118 77 236.8 2 237.1 2 237.449 3 238.72 1 249.28 18 257.12 2 257.371 1 275.227 448 275.966 7 276.32 2 276.531 4 276.8 2 276.96 1 277.872 1 292.64 1 293.149 999 293.938 1 NAME: 13-HOTrE(r); LC-ESI-QIT; MS2; CE PRECURSORMZ: 293.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC=CCC=CCCCCC(O)=O INCHI: InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h4,6-7,9,12,15,17,19H,2-3,5,8,10-11,13-14,16H2,1H3,(H,20,21)/b6-4-,9-7-,15-12+/t17-/m0/s1 INCHIKEY: InChIKey=DVBDYPDVNRJKNJ-UHFFFAOYNA-N COLLISIONENERGY: 25 FORMULA: C18H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000049; CAS 74784-20-6; CAYMAN 39610; LIPIDBANK DFA8146; Comment: PrecursorMz=293.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=25 V Num Peaks: 71 83.02 1 85.12 1 99.08 1 113.084 9 113.36 1 139.12 1 141.12 2 149.165 66 149.68 1 155.28 1 156.8 1 159.04 1 163.04 1 163.38 1 166.96 1 167.16 1 173.04 1 175.142 19 176.32 1 177.202 29 179.16 3 180.32 1 189.1 1 191.147 17 191.52 2 192.32 5 193.164 388 194.48 6 194.8 2 195.257 10 195.76 3 196.08 2 203.096 5 203.38 1 220.16 55 220.64 1 221.176 179 221.92 8 222.56 4 223.12 2 223.44 1 223.867 3 224.8 1 225.36 1 225.52 1 229.16 1 231.24 399 231.857 6 232.116 7 232.48 4 232.773 2 236.073 141 236.829 4 237.04 1 237.36 1 237.76 1 239.28 1 247.12 1 249.245 46 249.84 1 255.44 1 257.194 19 275.184 753 275.76 2 275.92 3 276.08 2 276.253 2 291.12 1 291.28 1 293.146 999 293.92 2 NAME: 13-HOTrE(r); LC-ESI-QIT; MS2; CE PRECURSORMZ: 293.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC=CCC=CCCCCC(O)=O INCHI: InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h4,6-7,9,12,15,17,19H,2-3,5,8,10-11,13-14,16H2,1H3,(H,20,21)/b6-4-,9-7-,15-12+/t17-/m0/s1 INCHIKEY: InChIKey=DVBDYPDVNRJKNJ-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C18H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000050; CAS 74784-20-6; CAYMAN 39610; LIPIDBANK DFA8146; Comment: PrecursorMz=293.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=30 V Num Peaks: 42 98.88 3 113.12 36 135.12 3 149.129 44 155.18 4 157.12 2 159.12 3 162.96 6 163.213 5 167.12 14 173.04 11 175.148 55 175.52 3 177.164 64 191.04 26 191.292 5 192.16 20 193.127 393 193.84 3 195.102 29 197.12 4 203.151 40 217.2 4 218.16 6 220.121 234 221.143 466 221.84 2 222 3 229.04 3 231.181 441 232.8 2 235.04 2 236.087 284 236.48 4 239.12 6 249.155 41 255.12 5 257.14 74 257.44 5 273.08 10 275.142 999 293.132 628 NAME: 13-HOTrE(r); LC-ESI-QIT; MS2; CE PRECURSORMZ: 293.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC=CCC=CCCCCC(O)=O INCHI: InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h4,6-7,9,12,15,17,19H,2-3,5,8,10-11,13-14,16H2,1H3,(H,20,21)/b6-4-,9-7-,15-12+/t17-/m0/s1 INCHIKEY: InChIKey=DVBDYPDVNRJKNJ-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C18H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000051; CAS 74784-20-6; CAYMAN 39610; LIPIDBANK DFA8146; Comment: PrecursorMz=293.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=35 V Num Peaks: 37 82.96 5 97.12 9 113.12 50 139.12 9 149.12 23 157.1 9 163.12 11 173.04 11 175.04 27 177.12 77 189.04 7 190.94 7 191.24 7 192.08 56 192.72 5 193.079 253 193.41 11 194.96 36 195.138 36 203.152 79 204.88 7 205.12 7 216.96 5 218.24 9 220.133 564 221.122 999 223.04 5 229.28 5 231.174 262 236.052 273 249.12 11 249.28 11 255.04 7 257.108 63 275.124 383 293.138 167 293.36 38 NAME: 13-HOTrE(r); LC-ESI-QIT; MS2; CE PRECURSORMZ: 293.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC=CCC=CCCCCC(O)=O INCHI: InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h4,6-7,9,12,15,17,19H,2-3,5,8,10-11,13-14,16H2,1H3,(H,20,21)/b6-4-,9-7-,15-12+/t17-/m0/s1 INCHIKEY: InChIKey=DVBDYPDVNRJKNJ-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C18H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000052; CAS 74784-20-6; CAYMAN 39610; LIPIDBANK DFA8146; Comment: PrecursorMz=293.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=40 V Num Peaks: 30 97.093 24 113.12 10 119.2 10 146.96 5 147.12 5 163.12 5 164.08 7 173.12 10 174.8 12 175.12 17 177.063 72 191.2 7 192.135 129 193.132 84 201.2 7 203.12 24 205.08 48 218 12 218.16 7 220.117 661 221.118 999 221.76 7 222 5 231.04 41 231.177 65 236.04 65 255.04 7 257.053 26 275.04 46 293.213 14 NAME: 13-HOTrE(r); LC-ESI-QIT; MS2; CE PRECURSORMZ: 293.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC=CCC=CCCCCC(O)=O INCHI: InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h4,6-7,9,12,15,17,19H,2-3,5,8,10-11,13-14,16H2,1H3,(H,20,21)/b6-4-,9-7-,15-12+/t17-/m0/s1 INCHIKEY: InChIKey=DVBDYPDVNRJKNJ-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C18H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000053; CAS 74784-20-6; CAYMAN 39610; LIPIDBANK DFA8146; Comment: PrecursorMz=293.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=45 V Num Peaks: 18 96.96 20 139.04 7 148 31 149.12 7 164.08 24 177.077 153 192.113 153 193.04 20 203.2 20 205.08 228 217.04 10 217.92 10 220.096 693 220.56 10 221.118 999 222.48 14 229.2 7 236 14 NAME: 13-HOTrE(r); LC-ESI-QIT; MS2; CE PRECURSORMZ: 293.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC=CCC=CCCCCC(O)=O INCHI: InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h4,6-7,9,12,15,17,19H,2-3,5,8,10-11,13-14,16H2,1H3,(H,20,21)/b6-4-,9-7-,15-12+/t17-/m0/s1 INCHIKEY: InChIKey=DVBDYPDVNRJKNJ-UHFFFAOYNA-N COLLISIONENERGY: 50 FORMULA: C18H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000054; CAS 74784-20-6; CAYMAN 39610; LIPIDBANK DFA8146; Comment: PrecursorMz=293.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=50 V Num Peaks: 13 97.063 37 99.28 11 113.04 11 148.023 74 156.96 11 165.04 11 177.029 211 190 11 192.08 127 192.32 21 205.059 761 220.107 862 221.133 999 NAME: 13-HOTrE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 293.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC(O)C=CC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+/t17-/m0/s1 INCHIKEY: InChIKey=DVBDYPDVNRJKNJ-UHFFFAOYNA-N COLLISIONENERGY: 10 FORMULA: C18H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000055; CAS 87984-82-5; CAYMAN 39620; NIKKAJI J532.646J; Comment: PrecursorMz=293.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=10 V Num Peaks: 16 195.04 1 195.36 1 221.333 9 222.613 1 224.16 2 224.303 4 231.12 1 231.395 2 236.145 25 237.44 1 239.04 1 249.2 1 275.271 12 293.149 999 293.947 2 294.203 2 NAME: 13-HOTrE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 293.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC(O)C=CC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+/t17-/m0/s1 INCHIKEY: InChIKey=DVBDYPDVNRJKNJ-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C18H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000056; CAS 87984-82-5; CAYMAN 39620; NIKKAJI J532.646J; Comment: PrecursorMz=293.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=15 V Num Peaks: 27 193.12 1 195.238 5 196.255 4 196.56 1 205.2 1 205.36 1 220.253 1 221.176 19 222 1 223.112 4 223.44 1 223.733 1 224.139 3 230.48 1 231.24 2 231.44 3 235.28 1 236.16 44 236.967 5 237.68 1 249.28 1 275.267 15 275.6 2 293.153 999 293.913 5 294.38 1 294.56 1 NAME: 13-HOTrE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 293.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC(O)C=CC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+/t17-/m0/s1 INCHIKEY: InChIKey=DVBDYPDVNRJKNJ-UHFFFAOYNA-N COLLISIONENERGY: 20 FORMULA: C18H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000057; CAS 87984-82-5; CAYMAN 39620; NIKKAJI J532.646J; Comment: PrecursorMz=293.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=20 V Num Peaks: 37 170.96 3 171.168 1 179.2 1 183.16 1 193.252 3 195.227 48 195.813 1 196.157 17 205.155 14 206.16 1 220.12 6 220.78 1 221.202 56 221.89 3 222.4 1 222.712 2 223.225 21 223.6 1 223.76 1 224.178 7 231.257 13 235.308 4 236.15 58 236.88 2 237.19 1 237.36 1 237.76 1 249.28 7 265.28 1 275.263 71 275.95 1 276.307 1 291.26 1 293.147 999 293.971 4 294.32 1 294.56 1 NAME: 13-HOTrE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 293.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC(O)C=CC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+/t17-/m0/s1 INCHIKEY: InChIKey=DVBDYPDVNRJKNJ-UHFFFAOYNA-N COLLISIONENERGY: 25 FORMULA: C18H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000058; CAS 87984-82-5; CAYMAN 39620; NIKKAJI J532.646J; Comment: PrecursorMz=293.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=25 V Num Peaks: 47 171.12 1 177.074 8 179.184 10 179.48 1 181.28 1 183.2 1 184.96 1 191.12 1 192.183 1 193.246 16 193.44 1 195.171 141 195.68 1 196.16 14 196.32 5 196.48 1 196.8 3 205.17 44 205.6 1 205.84 1 206.64 1 211.2 1 220.151 40 220.8 1 221.148 104 221.84 2 222.24 1 222.44 2 223.152 65 223.68 2 224.08 4 224.251 3 224.48 1 231.216 43 235.2 2 236.105 100 236.547 2 236.72 1 237.12 2 249.284 12 265.217 14 274.72 1 275.212 150 276.48 1 291.28 1 293.154 999 293.972 4 NAME: 13-HOTrE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 293.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC(O)C=CC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+/t17-/m0/s1 INCHIKEY: InChIKey=DVBDYPDVNRJKNJ-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C18H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000059; CAS 87984-82-5; CAYMAN 39620; NIKKAJI J532.646J; Comment: PrecursorMz=293.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=30 V Num Peaks: 41 96.88 2 151.28 1 169.102 8 177.2 6 179.146 43 181.093 9 183.04 3 185.2 3 191.28 4 192.064 8 192.24 6 193.142 39 195.127 290 195.52 6 196.16 6 197.04 3 197.28 3 197.44 3 203.2 1 205.097 149 206.32 3 211.28 1 220.137 148 221.131 327 221.92 4 222.4 2 223.099 198 231.208 54 235.17 5 236.081 206 237.04 4 249.186 44 257.2 3 257.36 4 265.2 37 275.169 261 275.92 2 291.12 2 291.36 2 293.137 999 293.973 6 NAME: 13-HOTrE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 293.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC(O)C=CC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+/t17-/m0/s1 INCHIKEY: InChIKey=DVBDYPDVNRJKNJ-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C18H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000060; CAS 87984-82-5; CAYMAN 39620; NIKKAJI J532.646J; Comment: PrecursorMz=293.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=35 V Num Peaks: 33 96.98 11 109.04 4 166.96 7 167.12 13 177.2 37 177.44 4 179.04 37 181.04 4 181.2 4 190.08 4 192.092 94 193.112 70 195.111 347 205.118 205 218.16 9 220.116 613 220.533 9 221.13 999 221.58 15 221.92 4 222.64 4 223.089 244 225.28 4 230.96 4 231.2 24 236.101 227 249.24 22 257.12 9 265.04 13 265.26 7 275.155 168 275.44 7 293.14 630 NAME: 13-HOTrE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 293.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC(O)C=CC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+/t17-/m0/s1 INCHIKEY: InChIKey=LLLFASISUZUJEQ-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C18H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000061; CAS 87984-82-5; CAYMAN 39620; NIKKAJI J532.646J; Comment: PrecursorMz=293.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=40 V Num Peaks: 28 96.96 13 149.04 11 167.12 9 169.2 4 177.07 51 179.04 11 179.24 7 190.08 7 192.027 88 193.04 27 193.2 13 195.123 119 195.36 11 205.099 106 217.04 7 218.03 18 220.11 785 220.6 4 221.101 999 221.6 13 221.84 9 223.04 31 235.92 42 236.16 13 274.88 7 275.2 27 292.88 11 293.142 69 NAME: 13-HOTrE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 293.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC(O)C=CC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+/t17-/m0/s1 INCHIKEY: InChIKey=LLLFASISUZUJEQ-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C18H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000062; CAS 87984-82-5; CAYMAN 39620; NIKKAJI J532.646J; Comment: PrecursorMz=293.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=45 V Num Peaks: 16 97.02 46 147.92 27 177.04 179 190 34 190.14 11 192.08 172 195.24 19 205.068 316 205.52 15 217.04 15 220.107 858 221.115 999 223.04 8 223.2 11 236.24 8 293.12 23 NAME: 13-HOTrE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 293.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC(O)C=CC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+/t17-/m0/s1 INCHIKEY: InChIKey=LLLFASISUZUJEQ-UHFFFAOYSA-N COLLISIONENERGY: 50 FORMULA: C18H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000063; CAS 87984-82-5; CAYMAN 39620; NIKKAJI J532.646J; Comment: PrecursorMz=293.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=50 V Num Peaks: 12 97.04 35 148.056 146 149.04 15 164.03 45 177.04 313 190 10 192 20 192.16 10 205.084 893 218 35 220.089 999 221.142 772 NAME: 13-HPODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 311.222784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(OO)C=CC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7?,15-12+ INCHIKEY: InChIKey=LLLFASISUZUJEQ-UHFFFAOYSA-N COLLISIONENERGY: 10 FORMULA: C18H32O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000064; CAS 33964-75-9; CAYMAN 48610; CHEBI 15655; KEGG C04717; LIPIDBANK DFA8002; NIKKAJI J360.976F; PUBCHEM 7289; Comment: PrecursorMz=311.222784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=10 V Num Peaks: 5 249.12 8 249.28 8 292.8 5 293.153 999 311.101 266 NAME: 13-HPODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 311.222784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(OO)C=CC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7?,15-12+ INCHIKEY: InChIKey=LLLFASISUZUJEQ-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C18H32O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000065; CAS 33964-75-9; CAYMAN 48610; CHEBI 15655; KEGG C04717; LIPIDBANK DFA8002; NIKKAJI J360.976F; PUBCHEM 7289; Comment: PrecursorMz=311.222784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=15 V Num Peaks: 7 112.96 1 195.12 4 223.2 1 249.2 5 275.12 3 293.152 999 311.125 282 NAME: 13-HPODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 311.222784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(OO)C=CC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7?,15-12+ INCHIKEY: InChIKey=LLLFASISUZUJEQ-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C18H32O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000066; CAS 33964-75-9; CAYMAN 48610; CHEBI 15655; KEGG C04717; LIPIDBANK DFA8002; NIKKAJI J360.976F; PUBCHEM 7289; Comment: PrecursorMz=311.222784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=20 V Num Peaks: 19 113.04 13 113.2 3 153.04 2 167.04 2 171.12 2 177.12 5 195.2 18 197.09 8 211.12 15 223.072 17 223.2 7 249.127 26 249.52 6 275.12 5 291.12 3 293.138 999 293.78 3 295.04 2 311.164 403 NAME: 13-HPODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 311.222784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(OO)C=CC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7?,15-12+ INCHIKEY: InChIKey=LLLFASISUZUJEQ-UHFFFAOYSA-N COLLISIONENERGY: 25 FORMULA: C18H32O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000067; CAS 33964-75-9; CAYMAN 48610; CHEBI 15655; KEGG C04717; LIPIDBANK DFA8002; NIKKAJI J360.976F; PUBCHEM 7289; Comment: PrecursorMz=311.222784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=25 V Num Peaks: 18 113.02 14 167.12 14 171.2 14 185.12 7 195.187 35 197.12 18 198.96 15 205.12 18 211.092 94 223.12 25 223.28 28 227.12 11 249.12 62 251.12 7 267.04 14 275.2 7 293.153 999 311.121 471 NAME: 13-HPODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 311.222784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(OO)C=CC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7?,15-12+ INCHIKEY: InChIKey=LLLFASISUZUJEQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C18H32O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000068; CAS 33964-75-9; CAYMAN 48610; CHEBI 15655; KEGG C04717; LIPIDBANK DFA8002; NIKKAJI J360.976F; PUBCHEM 7289; Comment: PrecursorMz=311.222784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=30 V Num Peaks: 23 125.12 26 155.2 18 167.02 26 171.12 53 180.96 44 183.08 18 184.96 35 185.12 26 193.04 18 193.2 35 195.09 70 197.2 35 205.04 47 211.145 205 223.113 325 227.12 62 249.28 35 249.44 35 275.12 26 293.166 999 293.52 35 310.88 26 311.183 688 NAME: 13-HPODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 311.222784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(OO)C=CC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7?,15-12+ INCHIKEY: InChIKey=LLLFASISUZUJEQ-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C18H32O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000069; CAS 33964-75-9; CAYMAN 48610; CHEBI 15655; KEGG C04717; LIPIDBANK DFA8002; NIKKAJI J360.976F; PUBCHEM 7289; Comment: PrecursorMz=311.222784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=35 V Num Peaks: 16 141.28 171 149.2 257 183.04 257 195.12 428 197.12 257 205.011 885 211.12 828 211.28 428 222.88 428 223.104 999 223.28 171 249.04 428 265.24 257 291.2 171 293.243 371 311.12 742 NAME: 13-HPODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 311.222784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(OO)C=CC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7?,15-12+ INCHIKEY: InChIKey=LLLFASISUZUJEQ-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C18H32O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000070; CAS 33964-75-9; CAYMAN 48610; CHEBI 15655; KEGG C04717; LIPIDBANK DFA8002; NIKKAJI J360.976F; PUBCHEM 7289; Comment: PrecursorMz=311.222784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=40 V Num Peaks: 6 171.04 375 182.96 375 194.96 250 205.04 250 223.067 999 293.12 375 NAME: 13-HPODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 311.222784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(OO)C=CC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7?,15-12+ INCHIKEY: InChIKey=LLLFASISUZUJEQ-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C18H32O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000071; CAS 33964-75-9; CAYMAN 48610; CHEBI 15655; KEGG C04717; LIPIDBANK DFA8002; NIKKAJI J360.976F; PUBCHEM 7289; Comment: PrecursorMz=311.222784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=45 V Num Peaks: 3 166.96 999 183.02 666 183.2 666 NAME: 13-HPODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 311.222784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(OO)C=CC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7?,15-12+ INCHIKEY: InChIKey=LLLFASISUZUJEQ-UHFFFAOYSA-N COLLISIONENERGY: 50 FORMULA: C18H32O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000072; CAS 33964-75-9; CAYMAN 48610; CHEBI 15655; KEGG C04717; LIPIDBANK DFA8002; NIKKAJI J360.976F; PUBCHEM 7289; Comment: PrecursorMz=311.222784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=50 V Num Peaks: 1 195.04 999 NAME: 13-HpOTrE(r); LC-ESI-QIT; MS2; CE PRECURSORMZ: 309.207134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(OO)C=CC=CCC=CCCCCC(O)=O INCHI: InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h4,6-7,9,12,15,17,21H,2-3,5,8,10-11,13-14,16H2,1H3,(H,19,20)/b6-4-,9-7-,15-12+/t17-/m0/s1 INCHIKEY: InChIKey=LLLFASISUZUJEQ-UHFFFAOYSA-N COLLISIONENERGY: 10 FORMULA: C18H30O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000073; CAS 121107-97-9; CAYMAN 45210; LIPIDBANK DFA8151; Comment: PrecursorMz=309.207134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=10 V Num Peaks: 16 113.04 7 113.28 5 153.16 5 177.017 65 191.12 7 193.2 5 208.88 3 209.077 69 229.2 7 242.96 5 246.96 14 247.189 229 273.2 7 275.12 12 291.143 999 309.112 911 NAME: 13-HpOTrE(r); LC-ESI-QIT; MS2; CE PRECURSORMZ: 309.207134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(OO)C=CC=CCC=CCCCCC(O)=O INCHI: InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h4,6-7,9,12,15,17,21H,2-3,5,8,10-11,13-14,16H2,1H3,(H,19,20)/b6-4-,9-7-,15-12+/t17-/m0/s1 INCHIKEY: InChIKey=LLLFASISUZUJEQ-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C18H30O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000074; CAS 121107-97-9; CAYMAN 45210; LIPIDBANK DFA8151; Comment: PrecursorMz=309.207134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=15 V Num Peaks: 20 113.153 20 139.111 19 165.227 6 176.96 27 177.2 39 193.04 26 193.2 17 209.156 308 209.36 22 219.2 9 227.08 92 227.44 9 229.2 30 247.116 423 265.04 4 273.187 22 289.28 9 291.126 800 308.8 161 309.11 999 NAME: 13-HpOTrE(r); LC-ESI-QIT; MS2; CE PRECURSORMZ: 309.207134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(OO)C=CC=CCC=CCCCCC(O)=O INCHI: InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h4,6-7,9,12,15,17,21H,2-3,5,8,10-11,13-14,16H2,1H3,(H,19,20)/b6-4-,9-7-,15-12+/t17-/m0/s1 INCHIKEY: InChIKey=NQLVQOSNDJXLKG-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C18H30O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000075; CAS 121107-97-9; CAYMAN 45210; LIPIDBANK DFA8151; Comment: PrecursorMz=309.207134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=20 V Num Peaks: 16 99.06 40 113.12 32 139.12 47 165.44 24 177.2 40 191.12 32 193.091 24 209.155 564 227.192 472 229.2 13 241.2 24 247.252 401 290.88 8 291.176 332 291.44 40 309.109 999 NAME: 13-HpOTrE(r); LC-ESI-QIT; MS2; CE PRECURSORMZ: 309.207134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(OO)C=CC=CCC=CCCCCC(O)=O INCHI: InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h4,6-7,9,12,15,17,21H,2-3,5,8,10-11,13-14,16H2,1H3,(H,19,20)/b6-4-,9-7-,15-12+/t17-/m0/s1 INCHIKEY: InChIKey=NQLVQOSNDJXLKG-UHFFFAOYSA-N COLLISIONENERGY: 25 FORMULA: C18H30O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000076; CAS 121107-97-9; CAYMAN 45210; LIPIDBANK DFA8151; Comment: PrecursorMz=309.207134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=25 V Num Peaks: 12 113.04 27 139.04 27 165.113 74 175.12 23 193.12 35 209.166 999 227.177 583 229.04 23 241.2 39 247.12 167 291.218 105 309.172 148 NAME: 13-HpOTrE(r); LC-ESI-QIT; MS2; CE PRECURSORMZ: 309.207134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(OO)C=CC=CCC=CCCCCC(O)=O INCHI: InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h4,6-7,9,12,15,17,21H,2-3,5,8,10-11,13-14,16H2,1H3,(H,19,20)/b6-4-,9-7-,15-12+/t17-/m0/s1 INCHIKEY: InChIKey=NQLVQOSNDJXLKG-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C18H30O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000077; CAS 121107-97-9; CAYMAN 45210; LIPIDBANK DFA8151; Comment: PrecursorMz=309.207134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=30 V Num Peaks: 15 138.96 185 163.12 34 197.12 51 208.08 17 209.049 870 219.04 45 220.08 51 227.193 999 247.098 152 252.08 84 255.28 34 291.04 67 291.2 101 309.04 331 309.194 135 NAME: 13-HpOTrE(r); LC-ESI-QIT; MS2; CE PRECURSORMZ: 309.207134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(OO)C=CC=CCC=CCCCCC(O)=O INCHI: InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h4,6-7,9,12,15,17,21H,2-3,5,8,10-11,13-14,16H2,1H3,(H,19,20)/b6-4-,9-7-,15-12+/t17-/m0/s1 INCHIKEY: InChIKey=NQLVQOSNDJXLKG-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C18H30O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000078; CAS 121107-97-9; CAYMAN 45210; LIPIDBANK DFA8151; Comment: PrecursorMz=309.207134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=35 V Num Peaks: 9 139.04 112 167.12 75 190.16 187 193.28 112 209.149 637 227.16 999 237.04 75 252.08 175 309.12 212 NAME: 13-HpOTrE(r); LC-ESI-QIT; MS2; CE PRECURSORMZ: 309.207134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(OO)C=CC=CCC=CCCCCC(O)=O INCHI: InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h4,6-7,9,12,15,17,21H,2-3,5,8,10-11,13-14,16H2,1H3,(H,19,20)/b6-4-,9-7-,15-12+/t17-/m0/s1 INCHIKEY: InChIKey=NQLVQOSNDJXLKG-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C18H30O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000079; CAS 121107-97-9; CAYMAN 45210; LIPIDBANK DFA8151; Comment: PrecursorMz=309.207134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=40 V Num Peaks: 5 99.04 80 153.04 80 190.08 160 209.178 999 227.182 440 NAME: 13-HpOTrE(r); LC-ESI-QIT; MS2; CE PRECURSORMZ: 309.207134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(OO)C=CC=CCC=CCCCCC(O)=O INCHI: InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h4,6-7,9,12,15,17,21H,2-3,5,8,10-11,13-14,16H2,1H3,(H,19,20)/b6-4-,9-7-,15-12+/t17-/m0/s1 INCHIKEY: InChIKey=NQLVQOSNDJXLKG-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C18H30O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000080; CAS 121107-97-9; CAYMAN 45210; LIPIDBANK DFA8151; Comment: PrecursorMz=309.207134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=45 V Num Peaks: 6 137.12 176 149.12 118 190 313 209.04 999 209.2 313 243.04 118 NAME: 13-HpOTrE(r); LC-ESI-QIT; MS2; CE PRECURSORMZ: 309.207134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(OO)C=CC=CCC=CCCCCC(O)=O INCHI: InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h4,6-7,9,12,15,17,21H,2-3,5,8,10-11,13-14,16H2,1H3,(H,19,20)/b6-4-,9-7-,15-12+/t17-/m0/s1 INCHIKEY: InChIKey=NQLVQOSNDJXLKG-UHFFFAOYSA-N COLLISIONENERGY: 50 FORMULA: C18H30O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000081; CAS 121107-97-9; CAYMAN 45210; LIPIDBANK DFA8151; Comment: PrecursorMz=309.207134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=50 V Num Peaks: 4 136.96 666 193.12 999 209.04 777 209.2 444 NAME: 13-HpOTrE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 309.207134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC(OO)C=CC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/b9-7?,11-3-,15-12+ INCHIKEY: InChIKey=NQLVQOSNDJXLKG-UHFFFAOYSA-N COLLISIONENERGY: 10 FORMULA: C18H30O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000082; CAS 67597-26-6; CAYMAN 45220; LIPIDBANK DFA8052; Comment: PrecursorMz=309.207134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=10 V Num Peaks: 10 177.04 4 193.28 6 208.96 8 209.162 15 227.133 8 247.14 30 273.2 19 291.141 999 295.28 4 309.1 532 NAME: 13-HpOTrE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 309.207134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC(OO)C=CC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/b9-7?,11-3-,15-12+ INCHIKEY: InChIKey=NQLVQOSNDJXLKG-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C18H30O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000083; CAS 67597-26-6; CAYMAN 45220; LIPIDBANK DFA8052; Comment: PrecursorMz=309.207134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=15 V Num Peaks: 9 177.2 4 197.04 4 209.2 27 227.04 16 227.234 17 247.12 10 273.2 15 291.141 999 309.093 536 NAME: 13-HpOTrE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 309.207134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC(OO)C=CC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/b9-7?,11-3-,15-12+ INCHIKEY: InChIKey=NQLVQOSNDJXLKG-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C18H30O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000084; CAS 67597-26-6; CAYMAN 45220; LIPIDBANK DFA8052; Comment: PrecursorMz=309.207134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=20 V Num Peaks: 14 177.14 12 179.12 12 195.064 47 197.14 12 209.163 79 227.214 242 243.12 8 247.164 54 247.36 12 273.12 14 273.36 6 291.15 999 309.086 702 309.52 17 NAME: 13-HpOTrE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 309.207134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC(OO)C=CC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/b9-7?,11-3-,15-12+ INCHIKEY: InChIKey=NQLVQOSNDJXLKG-UHFFFAOYSA-N COLLISIONENERGY: 25 FORMULA: C18H30O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000085; CAS 67597-26-6; CAYMAN 45220; LIPIDBANK DFA8052; Comment: PrecursorMz=309.207134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=25 V Num Peaks: 14 98.88 20 111.12 51 195.118 374 197.24 10 205.12 61 209.12 238 227.186 999 241.18 31 247.04 88 247.28 92 255.12 61 273.14 31 291.155 629 309.135 387 NAME: 13-HpOTrE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 309.207134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC(OO)C=CC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/b9-7?,11-3-,15-12+ INCHIKEY: InChIKey=NQLVQOSNDJXLKG-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C18H30O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000086; CAS 67597-26-6; CAYMAN 45220; LIPIDBANK DFA8052; Comment: PrecursorMz=309.207134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=30 V Num Peaks: 11 152.96 38 190.16 51 195.141 267 196.96 21 209.12 186 227.12 999 237.2 17 241.04 51 241.38 38 277.12 25 308.88 444 NAME: 13-HpOTrE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 309.207134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC(OO)C=CC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/b9-7?,11-3-,15-12+ INCHIKEY: InChIKey=NQLVQOSNDJXLKG-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C18H30O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000087; CAS 67597-26-6; CAYMAN 45220; LIPIDBANK DFA8052; Comment: PrecursorMz=309.207134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=35 V Num Peaks: 9 136.88 60 152.08 77 153.12 51 208.16 102 209.04 222 209.2 94 227.149 999 308.96 410 309.2 111 NAME: 13-HpOTrE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 309.207134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC(OO)C=CC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/b9-7?,11-3-,15-12+ INCHIKEY: InChIKey=NQLVQOSNDJXLKG-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C18H30O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000088; CAS 67597-26-6; CAYMAN 45220; LIPIDBANK DFA8052; Comment: PrecursorMz=309.207134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=40 V Num Peaks: 4 209.05 999 227.2 799 227.36 100 308.96 366 NAME: 13-HpOTrE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 309.207134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC(OO)C=CC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/b9-7?,11-3-,15-12+ INCHIKEY: InChIKey=YOYAIZYFCNQIRF-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C18H30O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000089; CAS 67597-26-6; CAYMAN 45220; LIPIDBANK DFA8052; Comment: PrecursorMz=309.207134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=45 V Num Peaks: 2 197.04 200 209.02 999 NAME: 13-HpOTrE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 309.207134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC(OO)C=CC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/b9-7?,11-3-,15-12+ INCHIKEY: InChIKey=YOYAIZYFCNQIRF-UHFFFAOYSA-N COLLISIONENERGY: 50 FORMULA: C18H30O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000090; CAS 67597-26-6; CAYMAN 45220; LIPIDBANK DFA8052; Comment: PrecursorMz=309.207134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=50 V Num Peaks: 2 137.04 999 209.04 999 NAME: 13-KODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 293.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(=O)C=CC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7?,15-12+ INCHIKEY: InChIKey=YOYAIZYFCNQIRF-UHFFFAOYSA-N COLLISIONENERGY: 10 FORMULA: C18H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000091; CAS 54739-30-9; CAYMAN 38620; LIPIDBANK DFA8047; Comment: PrecursorMz=293.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=10 V Num Peaks: 11 193.28 1 221.205 10 236.165 26 236.754 1 237.233 1 249.08 1 249.406 2 293.15 999 293.967 5 294.222 5 294.572 2 NAME: 13-KODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 293.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(=O)C=CC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7?,15-12+ INCHIKEY: InChIKey=YOYAIZYFCNQIRF-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C18H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000092; CAS 54739-30-9; CAYMAN 38620; LIPIDBANK DFA8047; Comment: PrecursorMz=293.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=15 V Num Peaks: 13 193.28 2 220.08 1 221.239 14 222.092 1 223.36 1 236.182 34 236.987 3 237.81 1 238.173 1 249.27 2 293.15 999 294.143 5 294.413 3 NAME: 13-KODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 293.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(=O)C=CC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7?,15-12+ INCHIKEY: InChIKey=YOYAIZYFCNQIRF-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C18H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000093; CAS 54739-30-9; CAYMAN 38620; LIPIDBANK DFA8047; Comment: PrecursorMz=293.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=20 V Num Peaks: 26 113.074 3 141.219 1 149.2 1 155.28 1 167.29 1 179.2 1 193.22 7 195.258 5 220.224 6 221.212 33 222 1 222.23 1 222.607 1 223.933 1 226.08 1 236.2 44 236.888 1 237.504 1 237.76 1 249.336 12 275.329 5 293.157 999 293.991 4 294.209 2 294.54 1 294.8 1 NAME: 13-KODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 293.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(=O)C=CC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7?,15-12+ INCHIKEY: InChIKey=YOYAIZYFCNQIRF-UHFFFAOYSA-N COLLISIONENERGY: 25 FORMULA: C18H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000094; CAS 54739-30-9; CAYMAN 38620; LIPIDBANK DFA8047; Comment: PrecursorMz=293.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=25 V Num Peaks: 38 109.04 1 112.88 2 113.113 9 123.16 1 139.04 1 139.2 1 141.16 2 149.04 2 149.312 1 155.227 2 159.08 1 167.154 5 167.36 1 177.236 5 177.44 1 179.134 3 192.08 1 193.206 10 195.21 23 220.198 20 221.208 57 222.1 3 222.4 1 222.64 1 222.88 1 231.41 1 236.159 52 236.903 3 237.43 1 249.262 45 249.92 1 257.24 1 275.237 11 293.151 999 293.97 3 294.29 1 294.56 1 294.88 1 NAME: 13-KODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 293.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(=O)C=CC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7?,15-12+ INCHIKEY: InChIKey=YOYAIZYFCNQIRF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C18H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000095; CAS 54739-30-9; CAYMAN 38620; LIPIDBANK DFA8047; Comment: PrecursorMz=293.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=30 V Num Peaks: 56 96.96 1 109.04 1 111.52 1 112.32 1 113.096 39 135.12 1 139.12 2 139.27 1 141.12 2 149.131 6 149.44 1 153.12 1 155.12 2 155.36 1 163.184 3 163.44 1 164.96 1 167.106 22 175.28 1 177.162 21 179.092 12 181.28 1 192.063 3 192.88 2 193.139 15 194.48 1 195.18 85 195.92 2 196.18 4 196.56 1 205.12 1 220.159 48 221.145 125 222.16 2 222.64 2 223.52 1 231.2 2 236.137 51 236.56 1 236.96 1 237.12 1 237.36 1 237.92 1 247.28 1 247.52 1 248.8 1 249.217 84 249.76 1 250.013 1 250.8 1 251.23 1 257.12 1 275.157 15 293.142 999 293.92 1 294.32 2 NAME: 13-KODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 293.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(=O)C=CC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7?,15-12+ INCHIKEY: InChIKey=YOYAIZYFCNQIRF-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C18H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000096; CAS 54739-30-9; CAYMAN 38620; LIPIDBANK DFA8047; Comment: PrecursorMz=293.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=35 V Num Peaks: 47 85.04 3 95.36 2 97.04 6 108.96 5 111.12 3 112.72 5 113.089 129 113.36 6 139.04 22 139.182 36 146.96 4 149.067 30 155.04 4 159.2 2 161.12 3 163.12 6 164.08 3 165.04 7 167.086 42 175.2 3 177.067 72 179.12 19 191.12 3 192.14 53 192.72 2 193.112 61 195.118 301 205.04 7 205.2 5 205.44 2 207.12 3 217.92 3 218.16 2 220.117 381 221.103 498 221.6 5 222 5 222.72 2 231.04 7 236.08 161 236.56 2 237.04 2 249.19 161 251.12 2 261.04 2 275.12 17 293.138 999 NAME: 13-KODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 293.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(=O)C=CC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7?,15-12+ INCHIKEY: InChIKey=YOYAIZYFCNQIRF-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C18H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000097; CAS 54739-30-9; CAYMAN 38620; LIPIDBANK DFA8047; Comment: PrecursorMz=293.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=40 V Num Peaks: 33 95.2 4 96.989 37 112.72 6 113.088 169 113.44 11 138.72 6 139.115 66 148 6 149.095 33 159.12 4 161.06 6 163.12 20 164.08 15 164.56 4 165.18 22 167.04 7 177.097 138 178.96 7 179.14 6 189.92 4 192.05 84 193.12 31 193.28 9 195.091 224 205.171 70 218.08 6 220.124 687 221.097 999 222 6 236.043 81 247.12 4 249.08 35 293.11 220 NAME: 13-KODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 293.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(=O)C=CC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7?,15-12+ INCHIKEY: InChIKey=YOYAIZYFCNQIRF-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C18H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000098; CAS 54739-30-9; CAYMAN 38620; LIPIDBANK DFA8047; Comment: PrecursorMz=293.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=45 V Num Peaks: 26 96.88 27 97.2 6 113.067 113 138.88 9 139.04 6 149.12 15 162.96 9 163.84 6 164.08 33 164.24 12 165.04 24 176 6 177.089 167 179.04 9 192.05 188 193.04 6 193.2 18 195.12 21 205.049 292 217.92 9 220.072 746 221.12 999 221.52 15 236.08 12 249.2 12 293.04 9 NAME: 13-KODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 293.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(=O)C=CC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7?,15-12+ INCHIKEY: InChIKey=YOYAIZYFCNQIRF-UHFFFAOYSA-N COLLISIONENERGY: 50 FORMULA: C18H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000099; CAS 54739-30-9; CAYMAN 38620; LIPIDBANK DFA8047; Comment: PrecursorMz=293.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=50 V Num Peaks: 17 97.04 26 113.04 56 113.28 22 139.12 22 148.076 208 149.04 9 164.16 35 165.04 13 177.078 272 190.16 30 192.109 173 193.04 13 205.076 752 205.68 9 216.96 9 220.111 956 221.092 999 NAME: 15-HEPE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC(O)C=CC=CCC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,13-3-,17-14+/t19-/m0/s1 INCHIKEY: InChIKey=JHSPCUHPSIUQRB-UHFFFAOYSA-N COLLISIONENERGY: 10 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000100; CAS 88852-33-9; CAYMAN 32700; LIPIDBANK DFA8126; NIKKAJI J1.881.939B; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=10 V Num Peaks: 27 147.2 1 162.88 1 163.188 10 175.216 23 201.2 1 203.224 8 203.52 1 205.129 7 205.44 1 219.165 45 247.182 12 248.184 3 248.72 1 255.232 132 256.08 1 256.72 1 273.333 6 273.52 1 274.16 1 281.34 1 299.203 65 299.68 1 300.08 1 300.24 1 315.28 1 317.136 999 317.84 1 NAME: 15-HEPE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC(O)C=CC=CCC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,13-3-,17-14+/t19-/m0/s1 INCHIKEY: InChIKey=JHSPCUHPSIUQRB-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000101; CAS 88852-33-9; CAYMAN 32700; LIPIDBANK DFA8126; NIKKAJI J1.881.939B; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=15 V Num Peaks: 32 147.12 1 163.206 11 175.161 46 175.68 1 176 1 176.16 1 176.48 1 177.2 1 181.12 1 201.147 4 202.88 1 203.175 9 205.25 3 219.186 58 219.84 1 220.16 1 221.187 1 229.28 1 247.182 16 248.153 9 254.8 1 255.228 205 255.74 1 256.01 2 256.72 1 273.236 9 299.215 87 299.92 1 300.26 1 317.133 999 317.92 1 318.56 1 NAME: 15-HEPE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC(O)C=CC=CCC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,13-3-,17-14+/t19-/m0/s1 INCHIKEY: InChIKey=JHSPCUHPSIUQRB-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000102; CAS 88852-33-9; CAYMAN 32700; LIPIDBANK DFA8126; NIKKAJI J1.881.939B; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=20 V Num Peaks: 36 121.04 1 162.91 5 163.12 18 172.96 2 174.72 1 175.185 126 175.44 9 175.6 1 176.72 1 177.44 1 191.04 2 193.1 2 201.164 15 201.36 3 203.218 10 203.44 2 205.12 2 207.28 1 219.143 121 220.16 1 220.4 1 221.04 10 221.264 10 227.28 1 247.14 56 248.08 15 255.205 419 256.08 1 273.183 35 274.96 1 275.12 1 281.28 1 299.181 187 300.32 1 317.128 999 318.08 1 NAME: 15-HEPE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC(O)C=CC=CCC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,13-3-,17-14+/t19-/m0/s1 INCHIKEY: InChIKey=JHSPCUHPSIUQRB-UHFFFAOYSA-N COLLISIONENERGY: 25 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000103; CAS 88852-33-9; CAYMAN 32700; LIPIDBANK DFA8126; NIKKAJI J1.881.939B; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=25 V Num Peaks: 23 111.12 9 121 9 147.107 11 149.04 6 151.04 5 175.12 219 177.12 17 187.04 3 201.163 53 203.04 36 217.2 3 219.102 183 221.04 30 221.175 47 229.2 15 247.098 104 248.128 32 255.18 620 273.2 36 281.213 9 299.123 264 315.16 3 317.136 999 NAME: 15-HEPE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC(O)C=CC=CCC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,13-3-,17-14+/t19-/m0/s1 INCHIKEY: InChIKey=JHSPCUHPSIUQRB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000104; CAS 88852-33-9; CAYMAN 32700; LIPIDBANK DFA8126; NIKKAJI J1.881.939B; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=30 V Num Peaks: 26 111.12 15 121.04 34 147.36 15 149.36 15 161.1 15 163.04 24 173.12 29 175.111 335 177.12 15 190.96 15 191.12 15 201.133 121 203.2 34 218.96 44 219.178 121 221.016 53 229.04 19 245.12 10 247.088 150 255.193 432 255.44 29 273.04 44 281.12 44 289.28 10 299.112 204 317.157 999 NAME: 15-HEPE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC(O)C=CC=CCC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,13-3-,17-14+/t19-/m0/s1 INCHIKEY: InChIKey=JHSPCUHPSIUQRB-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000105; CAS 88852-33-9; CAYMAN 32700; LIPIDBANK DFA8126; NIKKAJI J1.881.939B; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=35 V Num Peaks: 27 83.04 13 111.2 38 121.04 13 172.88 19 173.04 44 173.28 13 175.12 101 177.12 13 187.16 13 191.12 31 200.96 31 201.12 50 202.96 19 203.12 25 218.96 13 221.12 19 221.28 25 227.2 19 229.04 38 245.2 13 246.96 25 247.12 25 255.104 88 273.14 31 299.28 25 317.209 999 317.6 63 NAME: 15-HEPE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC(O)C=CC=CCC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,13-3-,17-14+/t19-/m0/s1 INCHIKEY: InChIKey=JHSPCUHPSIUQRB-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000106; CAS 88852-33-9; CAYMAN 32700; LIPIDBANK DFA8126; NIKKAJI J1.881.939B; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=40 V Num Peaks: 4 110.88 31 147.04 46 198.96 31 317.224 999 NAME: 15-HEPE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC(O)C=CC=CCC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,13-3-,17-14+/t19-/m0/s1 INCHIKEY: InChIKey=JHSPCUHPSIUQRB-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000107; CAS 88852-33-9; CAYMAN 32700; LIPIDBANK DFA8126; NIKKAJI J1.881.939B; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=45 V Num Peaks: 5 120.96 200 147.04 200 245.04 120 245.28 160 317.24 999 NAME: 15-HEPE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC(O)C=CC=CCC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,13-3-,17-14+/t19-/m0/s1 INCHIKEY: InChIKey=JHSPCUHPSIUQRB-UHFFFAOYSA-N COLLISIONENERGY: 50 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000108; CAS 88852-33-9; CAYMAN 32700; LIPIDBANK DFA8126; NIKKAJI J1.881.939B; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=50 V Num Peaks: 2 119.04 333 245.2 999 NAME: 15-HETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 319.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC=CCC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1 INCHIKEY: InChIKey=JHSPCUHPSIUQRB-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C20H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000109; CAS 54845-95-3; CAYMAN 34720; CHEBI 15558; KEGG C04742; LIPIDBANK DFA8140; NIKKAJI J246.650C; PUBCHEM 7313; Comment: PrecursorMz=319.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=20 V Num Peaks: 94 99.04 1 113.187 4 121.12 1 143.28 1 149.28 3 153.12 1 155.04 1 161.2 2 163.258 7 165.36 1 173.6 1 174.56 1 175.314 260 175.857 8 176.318 31 176.686 4 177.225 17 177.6 2 178.032 2 178.433 3 178.72 2 179.12 1 179.38 1 179.64 1 179.84 1 181.248 2 181.52 1 183.08 4 183.44 3 184.2 2 185.2 1 191.44 2 193.232 4 193.44 5 201.305 6 202.64 1 202.8 1 203.21 40 203.36 21 203.562 6 203.987 1 205.322 20 206.12 1 206.8 1 207.12 1 207.28 1 216.16 1 219.292 194 219.937 18 220.608 11 221.374 12 221.68 1 221.98 1 223.213 1 223.507 4 223.92 1 224.24 1 232.56 1 233.2 1 241.6 1 245.55 2 256.592 1 257.409 549 258.035 42 258.336 32 258.72 19 259.347 1 259.52 2 259.92 1 261.12 1 271.36 1 273.44 1 274.08 2 274.24 1 275.409 63 276 1 276.446 2 276.56 2 283.04 3 283.343 5 283.68 1 301.346 473 302.003 23 302.24 8 302.68 7 303.013 1 303.52 1 303.84 1 317.12 1 317.316 5 317.6 1 319.17 999 320.36 2 320.96 1 NAME: 15-HETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 319.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC=CCC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1 INCHIKEY: InChIKey=JHSPCUHPSIUQRB-UHFFFAOYSA-N COLLISIONENERGY: 25 FORMULA: C20H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000110; CAS 54845-95-3; CAYMAN 34720; CHEBI 15558; KEGG C04742; LIPIDBANK DFA8140; NIKKAJI J246.650C; PUBCHEM 7313; Comment: PrecursorMz=319.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=25 V Num Peaks: 139 97.04 1 98.88 2 113.034 18 113.36 2 117.04 3 118.88 2 121.029 6 127.12 2 131.28 1 133.12 1 135.2 1 138.96 2 139.206 6 140.96 1 141.12 1 143.12 1 143.36 1 147.2 3 149.04 2 149.2 2 150.56 1 151.28 2 153.04 1 154.96 1 155.28 1 157.04 1 158.88 1 159.04 1 159.28 1 159.68 1 161.16 6 163.19 21 163.52 1 164.32 2 164.56 1 164.8 1 165.16 4 167.234 11 167.68 1 168.48 1 173.12 2 174.48 1 174.72 3 175.231 363 175.856 9 176.08 3 176.366 9 176.64 4 177.227 38 177.76 1 178.16 1 178.8 1 179.28 2 179.52 1 180.88 1 181.276 8 182.24 1 182.8 1 183.265 17 184.56 1 186.8 1 186.96 1 187.28 1 187.44 2 189.04 1 189.208 3 191.244 8 193.169 24 193.76 1 194.4 1 194.96 1 199.36 1 201.218 29 202.72 1 203.243 120 203.874 2 204.08 1 204.4 3 204.64 1 205.217 34 206.24 1 215.04 8 215.234 8 215.52 1 217.06 1 217.28 1 219.218 258 220.01 14 220.16 11 220.424 4 220.56 2 220.8 1 221.214 35 221.76 1 222.08 1 222.48 1 222.86 1 223.16 10 223.488 2 224 2 229.221 17 230.8 1 232.96 1 241.56 1 242.24 1 245.245 13 255.06 1 255.36 4 257.272 978 258.02 35 258.24 19 258.577 7 258.833 6 259.373 1 260.16 1 265.2 2 265.52 2 271.2 2 271.44 1 273.2 15 275.04 17 275.274 116 275.733 2 275.92 2 276.336 3 276.8 1 276.96 1 277.44 1 281.6 1 283.269 34 299.44 1 301.223 788 301.954 3 302.2 3 302.64 2 304 1 317.234 14 319.164 999 319.96 3 NAME: 15-HETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 319.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC=CCC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1 INCHIKEY: InChIKey=JHSPCUHPSIUQRB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C20H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000111; CAS 54845-95-3; CAYMAN 34720; CHEBI 15558; KEGG C04742; LIPIDBANK DFA8140; NIKKAJI J246.650C; PUBCHEM 7313; Comment: PrecursorMz=319.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=30 V Num Peaks: 57 55.92 2 97.12 2 99.08 4 99.28 4 107.12 2 113.08 37 139.142 21 141.04 3 146.88 4 147.2 5 149.04 12 157.12 2 158.96 4 161.12 4 161.44 2 162.85 7 163.114 20 167.12 14 173.12 4 175.146 360 177.12 37 181.12 7 183.11 9 183.44 2 185.04 5 189.175 34 191.12 16 193.132 21 195.14 10 199.147 12 201.065 59 201.2 21 201.52 2 203.198 188 205.177 14 206 2 215.171 15 215.36 3 217.128 11 219.139 173 221.135 86 223.16 35 229.2 59 231.12 4 245.16 16 247.28 4 255.1 4 255.44 2 257.206 999 265.04 6 273.084 19 275.188 120 275.66 3 283.186 63 301.154 642 316.96 5 319.153 576 NAME: 15-HETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 319.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC=CCC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1 INCHIKEY: InChIKey=JHSPCUHPSIUQRB-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C20H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000112; CAS 54845-95-3; CAYMAN 34720; CHEBI 15558; KEGG C04742; LIPIDBANK DFA8140; NIKKAJI J246.650C; PUBCHEM 7313; Comment: PrecursorMz=319.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=35 V Num Peaks: 35 82.96 22 98.96 22 113.074 133 139.04 111 147.133 104 160.96 89 161.093 89 163.027 104 167.06 22 175.04 474 177.12 52 177.28 30 183.04 37 189.2 22 193.04 37 199.12 30 200.96 37 201.147 30 201.28 37 203.096 185 205.12 37 215.2 59 219.08 74 221.12 104 223.04 30 229.16 215 255.12 15 257.178 999 257.52 22 259.04 15 273.12 15 275.28 52 283.28 37 301.142 318 319.099 437 NAME: 15-HETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 319.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC=CCC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1 INCHIKEY: InChIKey=JHSPCUHPSIUQRB-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C20H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000113; CAS 54845-95-3; CAYMAN 34720; CHEBI 15558; KEGG C04742; LIPIDBANK DFA8140; NIKKAJI J246.650C; PUBCHEM 7313; Comment: PrecursorMz=319.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=40 V Num Peaks: 13 97.04 499 113.12 499 113.28 300 175.04 699 175.28 300 189.16 300 201.04 300 203.12 799 215.04 200 221.12 499 229.12 999 257.28 899 319.12 499 NAME: 15-HETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 319.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC=CCC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1 INCHIKEY: InChIKey=UFNOUKDBUJZYDE-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C20H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000114; CAS 54845-95-3; CAYMAN 34720; CHEBI 15558; KEGG C04742; LIPIDBANK DFA8140; NIKKAJI J246.650C; PUBCHEM 7313; Comment: PrecursorMz=319.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=45 V Num Peaks: 3 175.177 999 201.12 118 203.12 118 NAME: 15-HETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 319.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC=CCC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1 INCHIKEY: InChIKey=UFNOUKDBUJZYDE-UHFFFAOYNA-N COLLISIONENERGY: 50 FORMULA: C20H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000115; CAS 54845-95-3; CAYMAN 34720; CHEBI 15558; KEGG C04742; LIPIDBANK DFA8140; NIKKAJI J246.650C; PUBCHEM 7313; Comment: PrecursorMz=319.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=50 V Num Peaks: 3 95.12 666 113.04 666 147.04 999 NAME: 15-HETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 319.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC=CCC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1 INCHIKEY: InChIKey=UFNOUKDBUJZYDE-UHFFFAOYNA-N COLLISIONENERGY: 55 FORMULA: C20H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000116; CAS 54845-95-3; CAYMAN 34720; CHEBI 15558; KEGG C04742; LIPIDBANK DFA8140; NIKKAJI J246.650C; PUBCHEM 7313; Comment: PrecursorMz=319.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=55 V Num Peaks: 3 96.96 666 109.28 666 142.88 999 NAME: 15-HETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 319.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC=CCC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1 INCHIKEY: InChIKey=UFNOUKDBUJZYDE-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C20H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000117; CAS 54845-95-3; CAYMAN 34720; CHEBI 15558; KEGG C04742; LIPIDBANK DFA8140; NIKKAJI J246.650C; PUBCHEM 7313; Comment: PrecursorMz=319.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=60 V Num Peaks: 3 83.04 999 109.04 999 165.12 666 NAME: 15-OxoETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(=O)C=CC=CCC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+ INCHIKEY: InChIKey=UFNOUKDBUJZYDE-UHFFFAOYNA-N COLLISIONENERGY: 20 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000118; CAS 81416-72-0; CAYMAN 34730; CHEBI 15559; KEGG C04577; LIPIDBANK DFA8158; PUBCHEM 7178; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=20 V Num Peaks: 98 113.087 95 133.04 1 137.44 1 138.72 3 139.187 37 139.84 1 141.14 1 141.36 1 141.76 1 142.24 1 147.235 19 147.92 1 149.027 2 149.52 1 150.88 1 151.167 8 151.84 1 152.56 1 152.72 1 153.171 8 159.218 9 160.72 1 162 1 163.12 10 163.52 1 164.32 1 165.241 28 166.05 3 167.6 1 168.16 1 173.12 2 173.52 1 175.236 23 176.4 1 177.12 22 177.92 1 178.32 1 178.56 1 179.225 11 179.52 2 181.12 1 185.2 2 189.303 2 191.171 24 191.76 1 192.08 2 192.8 1 193.04 2 193.28 2 195.28 1 201.124 13 202.56 1 203.206 66 203.84 1 204.08 2 204.48 1 204.96 1 205.12 1 205.38 1 208.48 1 217.144 3 217.44 1 218.08 1 219.274 57 220 2 220.46 1 221.04 1 227.2 1 231.317 5 238.96 2 239.293 20 245.326 18 255.343 17 256.64 1 270.64 1 271.36 2 273.328 603 273.96 26 274.32 9 274.6 21 274.85 14 275.22 3 275.458 1 275.92 2 276.32 1 277.6 1 281.28 2 291.76 1 299.272 106 300.08 1 300.34 5 300.64 1 301.84 1 317.143 999 317.928 8 318.08 3 318.32 1 318.533 1 NAME: 15-OxoETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(=O)C=CC=CCC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+ INCHIKEY: InChIKey=UFNOUKDBUJZYDE-UHFFFAOYNA-N COLLISIONENERGY: 25 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000119; CAS 81416-72-0; CAYMAN 34730; CHEBI 15559; KEGG C04577; LIPIDBANK DFA8158; PUBCHEM 7178; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=25 V Num Peaks: 125 55.36 2 57.063 1 84.96 1 85.2 2 92.96 2 93.24 1 95.14 1 96.8 2 97.084 7 112.48 1 113.107 238 115.04 1 116.08 1 121.12 1 133.04 3 133.28 1 137.04 1 138.48 1 139.161 129 139.76 2 139.92 3 140.3 3 140.64 1 141.215 6 141.84 1 144.24 1 147.147 44 147.787 1 148 1 148.32 1 149.12 9 149.44 1 150.72 1 151.194 30 152.08 1 152.8 1 153.166 21 153.76 2 159.155 27 159.92 1 161.1 1 161.28 1 163.148 26 164.32 2 164.48 1 164.8 3 165.147 182 165.76 6 166.176 3 166.56 2 166.96 1 167.12 2 167.34 6 173.08 9 173.76 2 175.153 73 177.153 36 179.12 31 179.6 1 181.28 2 183.04 1 185.2 15 189.143 10 189.44 2 189.92 1 190.32 1 191.167 78 191.8 1 192.08 2 192.507 2 192.96 1 193.2 1 193.36 1 195.16 1 195.64 2 199.2 2 201.113 28 202.22 1 203.172 81 203.76 2 204.103 2 204.35 2 204.56 1 205.211 8 205.52 2 209.92 1 215.04 2 215.36 2 215.92 1 217.155 21 219.182 198 219.787 6 220.08 1 220.56 1 221.04 3 221.36 1 227.28 1 230.2 1 231.04 2 231.265 5 238.8 1 239.181 34 244.32 1 245.257 51 255.04 5 255.283 21 256.4 1 257.76 1 258.4 1 271.3 10 273.217 999 273.871 10 274.056 14 274.24 2 274.96 3 281.14 7 281.28 3 289.12 2 299.211 127 299.92 1 315.12 1 317.13 911 317.76 1 318.16 1 318.74 1 NAME: 15-OxoETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(=O)C=CC=CCC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+ INCHIKEY: InChIKey=UFNOUKDBUJZYDE-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000120; CAS 81416-72-0; CAYMAN 34730; CHEBI 15559; KEGG C04577; LIPIDBANK DFA8158; PUBCHEM 7178; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=30 V Num Peaks: 73 56.82 8 57.067 8 84.93 12 93.12 3 96.16 3 96.96 38 97.09 38 110.32 3 110.96 4 112.16 4 112.32 8 113.091 627 119.2 4 132.96 8 138.72 8 139.153 410 147.138 49 147.44 3 148.96 4 149.2 4 151.136 45 153.133 33 153.44 3 155.16 5 159.12 59 161.12 3 162.88 5 163.095 24 165.122 608 166.08 4 167.28 4 174.88 15 175.123 148 176.16 4 177.112 35 179.077 72 181.1 4 181.28 5 185.04 18 186.88 3 189.095 52 191.122 271 193.18 4 195.2 7 199.28 4 201.096 56 201.827 7 202.24 5 202.4 5 203.077 53 203.36 10 205.12 7 205.52 3 207.12 7 215.2 4 217.12 50 219.089 358 220.96 7 227.2 5 229.2 5 231.12 26 239.12 7 239.28 4 243.2 5 244.96 11 245.12 59 255.24 49 271.12 33 273.17 999 275.16 5 299.14 122 315.12 3 317.145 621 NAME: 15-OxoETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(=O)C=CC=CCC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+ INCHIKEY: InChIKey=UFNOUKDBUJZYDE-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000121; CAS 81416-72-0; CAYMAN 34730; CHEBI 15559; KEGG C04577; LIPIDBANK DFA8158; PUBCHEM 7178; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=35 V Num Peaks: 40 56.96 12 85.2 24 95.04 8 96.88 12 97.2 16 108.96 8 111.04 24 112.72 16 113.101 598 133.04 12 139.109 638 147.09 44 149.2 28 151.2 48 153.04 20 153.24 8 158.96 44 163.04 32 165.108 999 173.12 16 175.164 152 177.06 56 179.2 16 189.083 148 191.143 393 199.2 8 201.12 52 202 24 203.04 44 205.04 16 215.12 28 219.12 213 245.12 28 255.12 20 255.28 12 273.135 329 273.44 12 299.2 32 316.96 20 317.196 132 NAME: 15-OxoETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(=O)C=CC=CCC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+ INCHIKEY: InChIKey=UFNOUKDBUJZYDE-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000122; CAS 81416-72-0; CAYMAN 34730; CHEBI 15559; KEGG C04577; LIPIDBANK DFA8158; PUBCHEM 7178; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=40 V Num Peaks: 16 96.98 146 113.138 682 139.145 694 147.08 73 148.96 37 151.04 85 158.88 37 165.108 999 189.12 207 191.12 305 201.26 37 217.04 37 219.04 24 219.28 37 273.12 73 317.136 110 NAME: 15-OxoETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(=O)C=CC=CCC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+ INCHIKEY: InChIKey=UFNOUKDBUJZYDE-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000123; CAS 81416-72-0; CAYMAN 34730; CHEBI 15559; KEGG C04577; LIPIDBANK DFA8158; PUBCHEM 7178; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=45 V Num Peaks: 14 56.72 69 84.96 69 96.4 103 97.04 344 113.04 930 139.04 999 139.25 172 149.12 138 165.12 551 177.12 138 189.04 207 189.2 138 191.2 138 215.12 103 NAME: 15-OxoETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(=O)C=CC=CCC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+ INCHIKEY: InChIKey=UFNOUKDBUJZYDE-UHFFFAOYNA-N COLLISIONENERGY: 50 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000124; CAS 81416-72-0; CAYMAN 34730; CHEBI 15559; KEGG C04577; LIPIDBANK DFA8158; PUBCHEM 7178; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=50 V Num Peaks: 13 54 59 56.96 59 84.96 59 92.88 59 97.08 59 113.04 999 139.03 411 164.96 382 165.128 264 165.36 88 189.04 264 191.04 206 191.2 88 NAME: 15-OxoETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(=O)C=CC=CCC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+ INCHIKEY: InChIKey=UFNOUKDBUJZYDE-UHFFFAOYNA-N COLLISIONENERGY: 55 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000125; CAS 81416-72-0; CAYMAN 34730; CHEBI 15559; KEGG C04577; LIPIDBANK DFA8158; PUBCHEM 7178; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=55 V Num Peaks: 9 56.24 158 94.88 158 96.96 210 119.2 105 139.109 999 149.12 158 162.96 158 189.04 263 215.04 158 NAME: 15-OxoETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(=O)C=CC=CCC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+ INCHIKEY: InChIKey=UFNOUKDBUJZYDE-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000126; CAS 81416-72-0; CAYMAN 34730; CHEBI 15559; KEGG C04577; LIPIDBANK DFA8158; PUBCHEM 7178; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=60 V Num Peaks: 11 55.92 499 92.88 400 93.12 300 96.88 400 112.96 499 113.12 799 119.12 200 139.11 999 158.96 200 165.16 200 189.04 699 NAME: 17-HDoHE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 343.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC(O)C=CC=CCC=CCC=CCC=CCCC(O)=O INCHI: InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19,21,23H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,15-3+,19-16+ INCHIKEY: InChIKey=UFNOUKDBUJZYDE-UHFFFAOYNA-N COLLISIONENERGY: 10 FORMULA: C22H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000127; CAS 90780-52-2; CAYMAN 33650; NIKKAJI J588.337G; Comment: PrecursorMz=343.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=10 V Num Peaks: 32 162.96 2 163.12 1 163.28 1 173.04 1 189.28 2 201.188 73 211.36 1 227.12 3 229.187 16 230.88 1 231.04 2 231.2 3 245.187 42 247.2 2 255.12 1 257.12 1 264.96 1 265.2 2 265.44 1 273.2 6 274.107 3 281.218 174 282.24 1 283.36 1 297.36 1 299.244 26 299.68 1 307.28 1 323.04 1 325.199 73 343.124 999 343.88 1 NAME: 17-HDoHE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 343.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC(O)C=CC=CCC=CCC=CCC=CCCC(O)=O INCHI: InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19,21,23H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,15-3+,19-16+ INCHIKEY: InChIKey=WYKYKTKDBLFHCY-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C22H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000128; CAS 90780-52-2; CAYMAN 33650; NIKKAJI J588.337G; Comment: PrecursorMz=343.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=15 V Num Peaks: 31 147.12 2 149.04 1 163.12 3 173.04 4 173.38 1 189.232 7 201.149 94 227.2 3 229.193 16 231.2 5 245.154 35 245.84 2 255.12 2 255.36 1 265.173 4 272.96 1 273.12 2 274 7 274.206 7 281.224 217 281.68 2 282.32 1 283.173 2 299.21 26 299.84 1 307.12 1 307.28 1 325.165 71 343.124 999 343.68 2 344 1 NAME: 17-HDoHE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 343.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC(O)C=CC=CCC=CCC=CCC=CCCC(O)=O INCHI: InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19,21,23H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,15-3+,19-16+ INCHIKEY: InChIKey=WYKYKTKDBLFHCY-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C22H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000129; CAS 90780-52-2; CAYMAN 33650; NIKKAJI J588.337G; Comment: PrecursorMz=343.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=20 V Num Peaks: 26 147.12 14 149.147 4 163.17 5 173.04 3 175.12 4 189.184 17 199.12 2 201.158 271 201.68 5 205.1 4 213.04 3 227.12 20 229.04 12 229.236 22 231.04 2 245.132 90 247.09 10 249.2 3 255.16 9 271.12 4 273.148 26 274.133 22 281.182 511 299.2 68 325.152 145 343.134 999 NAME: 17-HDoHE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 343.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC(O)C=CC=CCC=CCC=CCC=CCCC(O)=O INCHI: InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19,21,23H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,15-3+,19-16+ INCHIKEY: InChIKey=WYKYKTKDBLFHCY-UHFFFAOYSA-N COLLISIONENERGY: 25 FORMULA: C22H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000130; CAS 90780-52-2; CAYMAN 33650; NIKKAJI J588.337G; Comment: PrecursorMz=343.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=25 V Num Peaks: 24 147.04 34 149.04 9 163.1 17 173.15 30 187.04 22 201.14 676 211.1 22 227.12 73 227.28 17 229.14 86 245.108 263 245.44 13 246.16 17 247.12 13 255.12 47 271.2 13 273.12 30 281.15 857 281.505 30 283.06 22 299.205 293 315.24 13 325.096 250 343.124 999 NAME: 17-HDoHE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 343.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC(O)C=CC=CCC=CCC=CCC=CCCC(O)=O INCHI: InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19,21,23H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,15-3+,19-16+ INCHIKEY: InChIKey=WYKYKTKDBLFHCY-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C22H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000131; CAS 90780-52-2; CAYMAN 33650; NIKKAJI J588.337G; Comment: PrecursorMz=343.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=30 V Num Peaks: 20 118.96 49 119.12 33 162.96 82 172.96 49 173.12 49 175.2 49 201.141 884 203.2 98 227.099 328 229.136 147 245 131 245.24 66 247.2 49 272.96 66 273.2 98 281.176 999 299.12 82 325.1 147 343.097 475 343.28 98 NAME: 17-HDoHE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 343.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC(O)C=CC=CCC=CCC=CCC=CCCC(O)=O INCHI: InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19,21,23H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,15-3+,19-16+ INCHIKEY: InChIKey=WYKYKTKDBLFHCY-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C22H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000132; CAS 90780-52-2; CAYMAN 33650; NIKKAJI J588.337G; Comment: PrecursorMz=343.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=35 V Num Peaks: 9 147.04 799 173.147 799 199.04 300 201.2 999 216.96 200 227.12 200 281.2 500 325.12 200 342.88 200 NAME: 17-HDoHE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 343.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC(O)C=CC=CCC=CCC=CCC=CCCC(O)=O INCHI: InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19,21,23H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,15-3+,19-16+ INCHIKEY: InChIKey=WYKYKTKDBLFHCY-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C22H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000133; CAS 90780-52-2; CAYMAN 33650; NIKKAJI J588.337G; Comment: PrecursorMz=343.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=40 V Num Peaks: 7 118.933 999 119.12 833 120.96 333 121.28 500 173.2 999 187.04 500 253.12 500 NAME: 17-HDoHE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 343.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC(O)C=CC=CCC=CCC=CCC=CCCC(O)=O INCHI: InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19,21,23H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,15-3+,19-16+ INCHIKEY: InChIKey=WYKYKTKDBLFHCY-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C22H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000134; CAS 90780-52-2; CAYMAN 33650; NIKKAJI J588.337G; Comment: PrecursorMz=343.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=45 V Num Peaks: 2 118.96 999 172.96 999 NAME: 17-HDoHE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 343.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC(O)C=CC=CCC=CCC=CCC=CCCC(O)=O INCHI: InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19,21,23H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,15-3+,19-16+ INCHIKEY: InChIKey=WYKYKTKDBLFHCY-UHFFFAOYSA-N COLLISIONENERGY: 50 FORMULA: C22H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000135; CAS 90780-52-2; CAYMAN 33650; NIKKAJI J588.337G; Comment: PrecursorMz=343.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=50 V Num Peaks: 3 114.96 500 118.88 749 211.28 999 NAME: 18-HEPE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC(O)C=CC=CCC=CCC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,15,17,19,21H,2-3,8-9,14,16,18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11-,17-15+ INCHIKEY: InChIKey=WYKYKTKDBLFHCY-UHFFFAOYSA-N COLLISIONENERGY: 10 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000136; CAS 141110-17-0; CAYMAN 32840; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=10 V Num Peaks: 27 149.12 1 163.243 11 215.2 61 217.12 1 219.28 1 221.28 1 239.04 3 239.225 6 245.16 2 255.242 122 255.933 2 256.72 1 259.218 43 271.04 1 271.28 1 273.195 29 274.24 1 274.88 1 281.28 1 299.201 89 299.94 1 300.64 1 317.138 999 317.569 7 317.92 1 318.4 1 318.88 1 NAME: 18-HEPE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC(O)C=CC=CCC=CCC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,15,17,19,21H,2-3,8-9,14,16,18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11-,17-15+ INCHIKEY: InChIKey=WYKYKTKDBLFHCY-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000137; CAS 141110-17-0; CAYMAN 32840; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=15 V Num Peaks: 38 107.02 1 161.12 1 163.157 9 163.458 1 179.2 1 191.04 1 201.6 1 203.36 1 215.194 121 215.888 2 216.64 1 217.28 1 217.68 1 219.28 1 221.44 1 239.2 3 243.28 1 245.12 4 255.214 191 255.92 3 256.373 2 259.164 52 259.414 5 259.84 1 271.2 4 271.44 2 273.194 37 273.92 1 281.16 2 299.213 123 299.84 2 300.8 1 315.2 1 317.125 999 317.76 1 317.92 1 318.16 1 318.98 1 NAME: 18-HEPE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC(O)C=CC=CCC=CCC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,15,17,19,21H,2-3,8-9,14,16,18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11-,17-15+ INCHIKEY: InChIKey=WYKYKTKDBLFHCY-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000138; CAS 141110-17-0; CAYMAN 32840; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=20 V Num Peaks: 30 149.2 2 161.164 10 163.12 11 163.36 4 177.2 2 187.2 2 189.28 2 201.166 20 215.188 273 216.64 1 217.12 2 221.2 2 229.12 3 231.12 2 239.2 10 245.17 14 247.28 1 255.176 371 259.152 128 260.24 1 261.12 2 261.36 1 271.127 11 273.184 89 273.76 2 281.2 1 289.36 2 299.157 197 317.127 999 318.08 1 NAME: 18-HEPE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC(O)C=CC=CCC=CCC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,15,17,19,21H,2-3,8-9,14,16,18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11-,17-15+ INCHIKEY: InChIKey=WYKYKTKDBLFHCY-UHFFFAOYSA-N COLLISIONENERGY: 25 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000139; CAS 141110-17-0; CAYMAN 32840; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=25 V Num Peaks: 32 149.12 9 161.11 15 163.12 20 167.2 3 172.96 4 173.2 7 181.04 5 189.145 22 195.12 3 201.165 69 202.96 9 215.167 370 217.04 7 221.12 4 221.28 4 233.15 8 239.2 3 241.12 11 243.04 4 245.12 32 245.44 5 247.04 3 255.186 490 259.096 227 261.12 24 261.4 3 271.12 7 273.14 212 281.12 9 299.151 265 315.14 8 317.144 999 NAME: 18-HEPE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC(O)C=CC=CCC=CCC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,15,17,19,21H,2-3,8-9,14,16,18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11-,17-15+ INCHIKEY: InChIKey=WYKYKTKDBLFHCY-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000140; CAS 141110-17-0; CAYMAN 32840; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=30 V Num Peaks: 26 147.28 9 157.12 9 160.96 18 163.04 13 173.28 18 175.06 13 181.147 18 187.22 13 189.04 13 191.12 40 201.12 63 201.36 18 203.04 9 207.12 31 215.127 296 217.12 13 219.2 13 243.2 9 255.15 466 259.143 148 261.04 22 271.04 9 273.149 108 273.36 31 299.12 143 317.173 999 NAME: 18-HEPE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC(O)C=CC=CCC=CCC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,15,17,19,21H,2-3,8-9,14,16,18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11-,17-15+ INCHIKEY: InChIKey=WYKYKTKDBLFHCY-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000141; CAS 141110-17-0; CAYMAN 32840; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=35 V Num Peaks: 23 97.04 16 118.96 16 146.88 24 160.96 24 161.12 56 167.04 16 167.2 16 173.04 32 173.2 24 187.04 32 189.04 24 189.2 24 215.04 40 215.227 105 221.12 40 254.96 32 255.12 105 258.88 24 259.04 32 273.24 32 299.15 73 317.21 999 317.6 32 NAME: 18-HEPE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC(O)C=CC=CCC=CCC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,15,17,19,21H,2-3,8-9,14,16,18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11-,17-15+ INCHIKEY: InChIKey=WFDXOXNFNRHQEC-GHRIWEEISA-N COLLISIONENERGY: 40 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000142; CAS 141110-17-0; CAYMAN 32840; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=40 V Num Peaks: 4 187.2 46 245.12 46 245.28 46 317.214 999 NAME: 18-HEPE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC(O)C=CC=CCC=CCC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,15,17,19,21H,2-3,8-9,14,16,18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11-,17-15+ INCHIKEY: InChIKey=WFDXOXNFNRHQEC-GHRIWEEISA-N COLLISIONENERGY: 45 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000143; CAS 141110-17-0; CAYMAN 32840; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=45 V Num Peaks: 4 177.12 83 245.2 208 317.17 999 317.44 83 NAME: 18-HEPE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC(O)C=CC=CCC=CCC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,15,17,19,21H,2-3,8-9,14,16,18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11-,17-15+ INCHIKEY: InChIKey=WFDXOXNFNRHQEC-GHRIWEEISA-N COLLISIONENERGY: 50 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000144; CAS 141110-17-0; CAYMAN 32840; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=50 V Num Peaks: 1 245.17 999 NAME: 20-HDoHE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 343.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC(O)C=CC=CCC=CCC=CCC=CCC=CCCC(O)=O INCHI: InChI=1S/C22H32O3/c1-2-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)25/h3-4,7-10,13-17,19,21,23H,2,5-6,11-12,18,20H2,1H3,(H,24,25)/b4-3-,9-7-,10-8-,15-13-,16-14-,19-17+ INCHIKEY: InChIKey=WFDXOXNFNRHQEC-GHRIWEEISA-N COLLISIONENERGY: 10 FORMULA: C22H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000145; CAS 90906-41-5; CAYMAN 33750; Comment: PrecursorMz=343.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=10 V Num Peaks: 57 148.96 1 149.12 1 149.28 2 149.52 1 161.156 2 163.16 4 171.36 1 173.18 1 175.227 1 187.296 3 189.12 1 189.287 5 203.24 2 205.12 1 207.2 1 227.23 3 229.38 1 233.187 1 241.291 88 242 1 242.352 3 242.72 1 243.52 1 245.21 2 245.36 1 247.2 1 264.96 2 265.247 10 265.44 2 269.187 1 271.308 3 281.284 197 281.887 4 282.286 2 282.72 1 283.2 1 285.242 37 286 1 286.56 1 287.221 3 287.52 1 297.28 4 299.284 141 300.006 4 300.32 1 300.64 1 307.28 1 323.12 1 323.267 2 325.226 118 325.989 3 326.4 1 326.64 1 327.12 1 341.2 1 343.133 999 343.827 2 NAME: 20-HDoHE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 343.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC(O)C=CC=CCC=CCC=CCC=CCC=CCCC(O)=O INCHI: InChI=1S/C22H32O3/c1-2-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)25/h3-4,7-10,13-17,19,21,23H,2,5-6,11-12,18,20H2,1H3,(H,24,25)/b4-3-,9-7-,10-8-,15-13-,16-14-,19-17+ INCHIKEY: InChIKey=WFDXOXNFNRHQEC-GHRIWEEISA-N COLLISIONENERGY: 15 FORMULA: C22H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000146; CAS 90906-41-5; CAYMAN 33750; Comment: PrecursorMz=343.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=15 V Num Peaks: 53 149.215 8 161.24 1 163.204 9 171.12 1 173.04 1 173.2 1 187.28 7 187.6 1 189.292 4 199.2 1 199.36 1 203.176 2 207.246 2 215.223 2 227.16 5 229.28 1 241.25 140 241.945 1 242.24 1 242.72 1 243.36 1 245.191 3 247.28 1 255.12 1 259.12 1 265.182 17 266.48 1 271.333 6 281.265 268 282.16 1 282.38 2 282.56 1 282.8 1 285.223 58 286 1 286.24 1 286.8 1 287.04 1 287.28 1 297.12 3 297.28 1 299.268 161 300.01 2 300.28 1 300.72 1 300.96 1 301.213 1 307.2 1 325.221 129 326.03 1 341.2 1 343.134 999 344.24 1 NAME: 20-HDoHE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 343.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC(O)C=CC=CCC=CCC=CCC=CCC=CCCC(O)=O INCHI: InChI=1S/C22H32O3/c1-2-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)25/h3-4,7-10,13-17,19,21,23H,2,5-6,11-12,18,20H2,1H3,(H,24,25)/b4-3-,9-7-,10-8-,15-13-,16-14-,19-17+ INCHIKEY: InChIKey=WFDXOXNFNRHQEC-GHRIWEEISA-N COLLISIONENERGY: 20 FORMULA: C22H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000147; CAS 90906-41-5; CAYMAN 33750; Comment: PrecursorMz=343.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=20 V Num Peaks: 88 109.12 1 121.12 2 132.98 1 145.12 1 147.04 2 147.333 2 149.2 15 157.2 1 158.96 1 159.12 1 160.96 1 161.2 2 161.36 2 163.098 7 163.28 3 163.6 1 171.2 1 171.36 1 173.16 5 175.2 2 175.44 3 177.1 1 185.28 2 187.19 42 189.138 11 191.28 1 199.218 2 199.52 1 201.04 2 203.2 1 203.76 2 205.28 2 207.12 5 213.12 2 215.144 7 215.342 2 217.12 1 217.36 1 219.18 1 224.96 1 227.214 27 227.92 2 229.269 5 231.04 1 233.12 2 233.44 1 233.6 1 235.28 1 241.222 384 241.872 6 242.24 7 242.46 2 242.72 3 243.18 2 243.427 2 244.88 1 245.164 9 247.04 1 255.44 2 259.04 2 259.376 3 265.12 9 265.34 3 267.34 2 271.144 17 273.2 3 281.248 554 281.92 11 282.414 13 283.12 2 285.202 159 285.76 1 286 3 286.16 1 286.9 1 287.253 7 288.16 2 297.233 7 299.243 337 300.023 5 300.4 2 300.613 1 300.88 1 301.12 1 325.203 231 326.08 2 341.28 2 343.146 999 NAME: 20-HDoHE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 343.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC(O)C=CC=CCC=CCC=CCC=CCC=CCCC(O)=O INCHI: InChI=1S/C22H32O3/c1-2-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)25/h3-4,7-10,13-17,19,21,23H,2,5-6,11-12,18,20H2,1H3,(H,24,25)/b4-3-,9-7-,10-8-,15-13-,16-14-,19-17+ INCHIKEY: InChIKey=WFDXOXNFNRHQEC-GHRIWEEISA-N COLLISIONENERGY: 25 FORMULA: C22H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000148; CAS 90906-41-5; CAYMAN 33750; Comment: PrecursorMz=343.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=25 V Num Peaks: 69 70.96 2 93.04 2 97.12 2 119.12 2 121.04 2 133.04 9 145.12 2 147.2 15 148.96 8 149.16 3 157.04 8 159.216 17 161.152 13 163.04 15 163.28 7 173.12 23 175.12 5 177.16 7 185.12 5 187.11 104 189.069 25 190.96 3 193.28 2 197.04 3 199.2 7 199.36 6 200.96 11 203.12 5 205.2 3 207.12 16 211.2 3 213.12 9 215.152 16 217.04 6 218.96 2 219.2 5 221.1 5 227.2 85 229.28 6 231.12 3 233.2 7 239.12 7 241.185 727 241.653 5 243.04 6 243.36 2 245.12 28 246.96 3 247.12 5 253.138 13 259.12 6 265.2 16 267.224 14 269.2 3 271.217 65 279.2 3 281.188 882 282.08 2 285.153 332 287.2 33 297.184 15 299.188 613 307.12 5 325.148 392 325.68 3 341.12 3 342.8 16 343.134 999 343.58 7 NAME: 20-HDoHE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 343.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC(O)C=CC=CCC=CCC=CCC=CCC=CCCC(O)=O INCHI: InChI=1S/C22H32O3/c1-2-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)25/h3-4,7-10,13-17,19,21,23H,2,5-6,11-12,18,20H2,1H3,(H,24,25)/b4-3-,9-7-,10-8-,15-13-,16-14-,19-17+ INCHIKEY: InChIKey=WFDXOXNFNRHQEC-GHRIWEEISA-N COLLISIONENERGY: 30 FORMULA: C22H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000149; CAS 90906-41-5; CAYMAN 33750; Comment: PrecursorMz=343.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=30 V Num Peaks: 52 119.04 16 133.04 44 143.16 16 145.12 24 147.04 28 147.28 16 153.04 8 159.069 40 161.12 64 163.12 24 171.04 8 173.04 32 173.18 12 175.04 28 175.2 28 181.04 8 183.04 8 187.104 265 189.12 20 193.12 8 193.28 12 199.12 44 201.12 20 207.12 40 211.12 40 213.2 28 215.107 56 227.093 185 229.2 16 239.12 8 241.129 674 243.173 24 245.11 40 253.12 28 259.04 8 265.2 12 269.2 12 271.16 12 273.2 8 281.175 999 282.88 8 283.133 20 285.083 281 285.44 20 287.2 76 297.12 28 299.169 758 307.2 12 315.2 8 325.156 249 325.44 20 343.13 814 NAME: 20-HDoHE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 343.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC(O)C=CC=CCC=CCC=CCC=CCC=CCCC(O)=O INCHI: InChI=1S/C22H32O3/c1-2-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)25/h3-4,7-10,13-17,19,21,23H,2,5-6,11-12,18,20H2,1H3,(H,24,25)/b4-3-,9-7-,10-8-,15-13-,16-14-,19-17+ INCHIKEY: InChIKey=WFDXOXNFNRHQEC-GHRIWEEISA-N COLLISIONENERGY: 35 FORMULA: C22H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000150; CAS 90906-41-5; CAYMAN 33750; Comment: PrecursorMz=343.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=35 V Num Peaks: 25 119.06 58 133.04 173 147.2 58 159.12 250 161.04 38 163 115 163.24 38 169.08 154 173.067 96 175.2 38 187.13 461 189.12 58 199.12 115 207.04 77 213.2 77 227.107 115 241.158 999 245.12 134 253.12 173 271.28 58 281.153 634 285.12 77 299.19 423 325.12 211 343.14 692 NAME: 20-HDoHE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 343.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC(O)C=CC=CCC=CCC=CCC=CCC=CCCC(O)=O INCHI: InChI=1S/C22H32O3/c1-2-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)25/h3-4,7-10,13-17,19,21,23H,2,5-6,11-12,18,20H2,1H3,(H,24,25)/b4-3-,9-7-,10-8-,15-13-,16-14-,19-17+ INCHIKEY: InChIKey=WFDXOXNFNRHQEC-GHRIWEEISA-N COLLISIONENERGY: 40 FORMULA: C22H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000151; CAS 90906-41-5; CAYMAN 33750; Comment: PrecursorMz=343.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=40 V Num Peaks: 19 71.2 250 133.04 624 143.14 375 145.04 500 173.04 999 173.2 874 185.04 250 187.2 999 213.04 375 227.2 250 230.96 250 241.04 874 271.04 624 285.04 375 285.2 624 299.12 250 315.2 250 343.12 874 343.28 250 NAME: 20-HDoHE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 343.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC(O)C=CC=CCC=CCC=CCC=CCC=CCCC(O)=O INCHI: InChI=1S/C22H32O3/c1-2-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)25/h3-4,7-10,13-17,19,21,23H,2,5-6,11-12,18,20H2,1H3,(H,24,25)/b4-3-,9-7-,10-8-,15-13-,16-14-,19-17+ INCHIKEY: InChIKey=WFDXOXNFNRHQEC-GHRIWEEISA-N COLLISIONENERGY: 45 FORMULA: C22H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000152; CAS 90906-41-5; CAYMAN 33750; Comment: PrecursorMz=343.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=45 V Num Peaks: 3 71.2 285 115.2 571 133.013 999 NAME: 20-HDoHE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 343.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC(O)C=CC=CCC=CCC=CCC=CCC=CCCC(O)=O INCHI: InChI=1S/C22H32O3/c1-2-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)25/h3-4,7-10,13-17,19,21,23H,2,5-6,11-12,18,20H2,1H3,(H,24,25)/b4-3-,9-7-,10-8-,15-13-,16-14-,19-17+ INCHIKEY: InChIKey=WFDXOXNFNRHQEC-GHRIWEEISA-N COLLISIONENERGY: 50 FORMULA: C22H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000153; CAS 90906-41-5; CAYMAN 33750; Comment: PrecursorMz=343.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=50 V Num Peaks: 2 157.12 666 168.96 999 NAME: 4-HDoHE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 343.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC=CCC=CCC=CC=CC(O)CCC(O)=O INCHI: InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+ INCHIKEY: InChIKey=WFDXOXNFNRHQEC-GHRIWEEISA-N COLLISIONENERGY: 10 FORMULA: C22H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000154; CAS 90906-40-4; CAYMAN 33200; Comment: PrecursorMz=343.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=10 V Num Peaks: 30 135.2 1 149.12 3 153.12 2 162.72 1 163.136 9 167.12 1 177.12 2 187.04 1 189.211 17 193.12 2 201.12 2 213.02 1 213.2 1 213.44 1 217.2 1 240.987 2 241.216 4 241.44 2 243.04 2 243.327 4 265.24 5 281.232 535 281.936 3 282.48 1 282.8 1 299.214 23 299.52 3 300.08 1 325.211 54 343.126 999 NAME: 4-HDoHE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 343.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC=CCC=CCC=CC=CC(O)CCC(O)=O INCHI: InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+ INCHIKEY: InChIKey=WFDXOXNFNRHQEC-GHRIWEEISA-N COLLISIONENERGY: 15 FORMULA: C22H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000155; CAS 90906-40-4; CAYMAN 33200; Comment: PrecursorMz=343.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=15 V Num Peaks: 34 100.991 11 133.04 3 135.04 1 147.12 2 149.26 2 157.28 1 161.04 1 161.28 3 163.12 7 166.96 1 173.12 5 175.16 2 189.179 16 193.28 2 201.04 2 213.16 2 215.2 2 227.253 7 227.52 1 241.157 15 243.164 7 247.12 1 247.36 2 265.04 2 265.2 3 269.2 1 281.225 544 282 3 282.48 2 283.36 2 299.272 43 325.175 79 325.52 3 343.131 999 NAME: 4-HDoHE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 343.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC=CCC=CCC=CC=CC(O)CCC(O)=O INCHI: InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+ INCHIKEY: InChIKey=FOXFZRUHNHCZPX-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C22H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000156; CAS 90906-40-4; CAYMAN 33200; Comment: PrecursorMz=343.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=20 V Num Peaks: 41 83.04 2 95.04 2 96.96 3 101.04 40 101.36 3 115.28 5 133.055 8 133.36 2 147.12 6 153.04 6 157.04 2 161.12 5 163.14 2 163.28 4 173.156 22 175.173 6 187.12 3 189.144 10 193.12 6 201.12 4 203.12 2 211.2 3 214.96 5 215.28 10 217.12 3 217.28 3 227.179 20 229.12 2 233.2 2 241.127 32 241.371 6 243.2 27 265.147 9 279.04 2 281.187 665 282.02 4 283.2 2 299.208 180 325.14 126 341.2 2 343.124 999 NAME: 4-HDoHE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 343.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC=CCC=CCC=CC=CC(O)CCC(O)=O INCHI: InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+ INCHIKEY: InChIKey=FOXFZRUHNHCZPX-UHFFFAOYSA-N COLLISIONENERGY: 25 FORMULA: C22H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000157; CAS 90906-40-4; CAYMAN 33200; Comment: PrecursorMz=343.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=25 V Num Peaks: 27 83.12 13 96.64 6 97.04 10 101.044 207 115.04 96 122.96 10 132.96 32 148.96 10 149.12 6 161.12 10 173.1 57 175.04 13 175.2 13 215.136 38 227.04 16 227.2 22 241.143 112 243.04 22 245.2 10 281.161 996 283.12 16 297.12 6 299.158 466 307.12 16 325.146 252 341.2 10 343.124 999 NAME: 4-HDoHE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 343.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC=CCC=CCC=CC=CC(O)CCC(O)=O INCHI: InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+ INCHIKEY: InChIKey=FOXFZRUHNHCZPX-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C22H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000158; CAS 90906-40-4; CAYMAN 33200; Comment: PrecursorMz=343.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=30 V Num Peaks: 19 97.04 167 100.44 28 100.72 28 101.067 999 114.971 208 133.02 69 161.1 42 173.152 194 187.04 28 215.058 97 215.2 153 227.04 111 241.12 180 241.28 69 281.173 957 299.2 291 299.44 42 325.157 402 343.1 708 NAME: 4-HDoHE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 343.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC=CCC=CCC=CC=CC(O)CCC(O)=O INCHI: InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+ INCHIKEY: InChIKey=FOXFZRUHNHCZPX-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C22H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000159; CAS 90906-40-4; CAYMAN 33200; Comment: PrecursorMz=343.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=35 V Num Peaks: 10 70.96 315 96.96 210 97.12 158 100.8 210 101.03 999 115.01 421 115.2 158 133.053 263 241.12 368 324.96 263 NAME: 4-HDoHE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 343.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC=CCC=CCC=CC=CC(O)CCC(O)=O INCHI: InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+ INCHIKEY: InChIKey=FOXFZRUHNHCZPX-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C22H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000160; CAS 90906-40-4; CAYMAN 33200; Comment: PrecursorMz=343.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=40 V Num Peaks: 5 71.04 908 96.976 454 101.03 999 114.88 182 115.104 500 NAME: 4-HDoHE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 343.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC=CCC=CCC=CC=CC(O)CCC(O)=O INCHI: InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+ INCHIKEY: InChIKey=FOXFZRUHNHCZPX-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C22H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000161; CAS 90906-40-4; CAYMAN 33200; Comment: PrecursorMz=343.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=45 V Num Peaks: 8 70.96 411 96.88 294 100.984 999 101.18 176 111.04 118 115.12 118 132.88 118 227.12 118 NAME: 4-HDoHE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 343.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC=CCC=CCC=CC=CC(O)CCC(O)=O INCHI: InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+ INCHIKEY: InChIKey=FOXFZRUHNHCZPX-UHFFFAOYSA-N COLLISIONENERGY: 50 FORMULA: C22H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000162; CAS 90906-40-4; CAYMAN 33200; Comment: PrecursorMz=343.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=50 V Num Peaks: 3 70.96 999 101.12 999 115.02 999 NAME: 5-HEPE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC=CCC=CC=CC(O)CCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-14+/t19-/m1/s1 INCHIKEY: InChIKey=FOXFZRUHNHCZPX-UHFFFAOYSA-N COLLISIONENERGY: 10 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000163; CAS 83952-40-3; CAYMAN 32200; LIPIDBANK DFA8118; NIKKAJI J1.881.939B; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=10 V Num Peaks: 23 115.06 1 149.2 2 163.21 56 164.32 1 200.88 1 201.093 16 203.168 4 219.2 1 221.12 1 239.04 1 239.36 3 243.12 1 255.21 656 256.48 1 256.8 1 257.36 1 273.264 3 299.191 244 299.92 1 300.08 1 315.2 1 317.127 999 318.24 1 NAME: 5-HEPE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC=CCC=CC=CC(O)CCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-14+/t19-/m1/s1 INCHIKEY: InChIKey=FOXFZRUHNHCZPX-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000164; CAS 83952-40-3; CAYMAN 32200; LIPIDBANK DFA8118; NIKKAJI J1.881.939B; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=15 V Num Peaks: 21 115.04 17 115.2 4 143.12 1 149.36 1 163.151 47 164.16 2 173.12 1 201.178 43 203.272 7 203.44 1 221.12 1 239.28 2 255.197 710 255.76 4 256.28 1 256.96 2 271.2 1 273.177 13 299.165 258 317.125 999 317.86 3 NAME: 5-HEPE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC=CCC=CC=CC(O)CCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-14+/t19-/m1/s1 INCHIKEY: InChIKey=FOXFZRUHNHCZPX-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000165; CAS 83952-40-3; CAYMAN 32200; LIPIDBANK DFA8118; NIKKAJI J1.881.939B; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=20 V Num Peaks: 22 115.058 60 123.04 2 149.12 3 163.13 42 175.12 2 180.96 2 185.2 2 189.04 3 201.154 138 203.04 3 203.26 12 221.2 3 239.2 7 245.52 3 255.18 929 255.57 9 255.76 2 256.08 3 273.156 18 299.132 332 315.12 2 317.134 999 NAME: 5-HEPE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC=CCC=CC=CC(O)CCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-14+/t19-/m1/s1 INCHIKEY: InChIKey=FOXFZRUHNHCZPX-UHFFFAOYSA-N COLLISIONENERGY: 25 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000166; CAS 83952-40-3; CAYMAN 32200; LIPIDBANK DFA8118; NIKKAJI J1.881.939B; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=25 V Num Peaks: 19 114.8 27 115.077 133 128.9 11 129.12 7 175.2 16 177.12 9 201.153 227 201.52 7 221.133 11 239.04 11 243.04 7 245.2 36 255.169 999 257.2 7 271.12 4 273.171 44 299.196 254 315.02 9 317.167 888 NAME: 5-HEPE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC=CCC=CC=CC(O)CCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-14+/t19-/m1/s1 INCHIKEY: InChIKey=FOXFZRUHNHCZPX-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000167; CAS 83952-40-3; CAYMAN 32200; LIPIDBANK DFA8118; NIKKAJI J1.881.939B; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=30 V Num Peaks: 12 114.77 31 115.023 190 147.12 22 149.04 9 163.08 9 175.12 18 201.12 367 255.178 570 299.074 66 299.28 27 317.193 999 317.6 27 NAME: 5-HEPE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC=CCC=CC=CC(O)CCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-14+/t19-/m1/s1 INCHIKEY: InChIKey=FOXFZRUHNHCZPX-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000168; CAS 83952-40-3; CAYMAN 32200; LIPIDBANK DFA8118; NIKKAJI J1.881.939B; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=35 V Num Peaks: 6 115.04 357 147.12 27 201.152 147 245.2 46 255.12 55 317.2 999 NAME: 5-HEPE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC=CCC=CC=CC(O)CCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-14+/t19-/m1/s1 INCHIKEY: InChIKey=FOXFZRUHNHCZPX-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000169; CAS 83952-40-3; CAYMAN 32200; LIPIDBANK DFA8118; NIKKAJI J1.881.939B; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=40 V Num Peaks: 4 201.12 23 245.04 45 245.2 34 317.194 999 NAME: 5-HEPE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC=CCC=CC=CC(O)CCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-14+/t19-/m1/s1 INCHIKEY: InChIKey=AHBXXEZLRFCZSF-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000170; CAS 83952-40-3; CAYMAN 32200; LIPIDBANK DFA8118; NIKKAJI J1.881.939B; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=45 V Num Peaks: 4 114.88 118 115.12 176 245.12 411 317.213 999 NAME: 5-HEPE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC=CCC=CC=CC(O)CCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-14+/t19-/m1/s1 INCHIKEY: InChIKey=AHBXXEZLRFCZSF-UHFFFAOYSA-N COLLISIONENERGY: 50 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000171; CAS 83952-40-3; CAYMAN 32200; LIPIDBANK DFA8118; NIKKAJI J1.881.939B; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=50 V Num Peaks: 2 56.48 285 245.12 999 NAME: 5-HETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 319.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC=CCC=CC=CC(O)CCCC(O)=O INCHI: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1 INCHIKEY: InChIKey=AHBXXEZLRFCZSF-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C20H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000172; CAS 70608-72-9; CAYMAN 34230; CHEBI 28209; KEGG C04805; LIPIDBANK DFA8129 XPR6101; NIKKAJI J246.648A; PUBCHEM 7367; Comment: PrecursorMz=319.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=20 V Num Peaks: 82 110.88 1 111.16 2 113.28 1 114.48 1 115.036 122 117.04 2 128.88 2 129.12 2 133.04 1 141.28 1 149.2 1 163.28 2 177.2 3 177.36 4 177.52 1 177.92 1 178.08 1 179.36 1 181.2 1 189.36 2 191.2 2 191.36 1 201.12 1 202.88 4 203.333 191 204 14 204.293 7 204.56 4 205.187 9 205.6 2 206.64 1 212.8 1 214.96 1 215.4 2 215.92 1 216.103 1 216.48 1 217.44 1 221.28 1 223.347 5 224.32 1 229.12 1 229.28 1 229.44 1 231.12 1 231.52 1 245.2 1 245.36 4 245.52 1 247.12 3 247.428 8 255.84 1 257.343 999 258 92 258.309 46 258.875 4 259.138 14 260.08 1 260.24 1 260.56 2 260.72 1 271.28 3 272.64 1 273.133 1 273.36 2 275.12 3 275.365 13 275.68 1 283.12 2 283.32 3 301.271 801 301.902 14 302.32 7 302.56 1 302.72 3 302.872 5 303.28 3 316.96 1 317.267 2 319.153 979 319.84 1 320 1 NAME: 5-HETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 319.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC=CCC=CC=CC(O)CCCC(O)=O INCHI: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1 INCHIKEY: InChIKey=AHBXXEZLRFCZSF-UHFFFAOYSA-N COLLISIONENERGY: 25 FORMULA: C20H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000173; CAS 70608-72-9; CAYMAN 34230; CHEBI 28209; KEGG C04805; LIPIDBANK DFA8129 XPR6101; NIKKAJI J246.648A; PUBCHEM 7367; Comment: PrecursorMz=319.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=25 V Num Peaks: 75 56.24 1 56.8 1 58.96 2 71.08 1 109.12 2 110.96 2 111.12 1 114.24 1 114.56 3 115.028 190 117.04 2 123.12 1 129.04 9 141.2 1 147.2 1 147.36 1 149.04 1 149.2 1 151.28 2 155.04 1 160.96 1 161.12 1 163.04 8 163.387 1 167.2 2 169.2 2 175.28 2 177.226 16 177.493 1 178.08 2 181.2 1 189.28 1 191.173 5 191.44 2 199.28 1 203.213 377 203.864 17 204.16 6 204.48 2 204.82 1 205.294 17 209.04 1 215.3 14 223.12 5 223.356 5 227.04 1 229.2 24 231.2 2 233.28 1 241.303 1 244.96 2 245.2 2 245.44 3 247.264 37 255.2 1 257.236 999 257.907 13 258.48 3 258.64 2 259.177 18 259.52 1 265.28 1 271.04 1 271.2 1 271.44 1 273.216 8 275.219 40 283.217 14 299.04 1 299.28 1 299.44 1 301.181 537 317.189 7 319.148 633 319.68 2 NAME: 5-HETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 319.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC=CCC=CC=CC(O)CCCC(O)=O INCHI: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1 INCHIKEY: InChIKey=AHBXXEZLRFCZSF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C20H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000174; CAS 70608-72-9; CAYMAN 34230; CHEBI 28209; KEGG C04805; LIPIDBANK DFA8129 XPR6101; NIKKAJI J246.648A; PUBCHEM 7367; Comment: PrecursorMz=319.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=30 V Num Peaks: 39 53.92 2 55.84 4 56.4 2 57.1 6 70.987 5 114.22 5 115.026 367 115.36 9 115.54 4 116.96 2 128.88 6 129.04 4 129.2 5 161.04 2 163.102 20 175.12 4 177.18 56 177.6 4 189.192 22 191.04 5 203.17 691 205.12 16 215.178 30 222.88 7 223.24 6 229.155 122 231.12 7 245.12 7 247.173 68 255.12 4 257.198 999 259.173 7 273.12 4 275.196 65 283.16 15 283.36 5 301.174 408 301.7 4 319.163 341 NAME: 5-HETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 319.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC=CCC=CC=CC(O)CCCC(O)=O INCHI: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1 INCHIKEY: InChIKey=AHBXXEZLRFCZSF-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C20H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000175; CAS 70608-72-9; CAYMAN 34230; CHEBI 28209; KEGG C04805; LIPIDBANK DFA8129 XPR6101; NIKKAJI J246.648A; PUBCHEM 7367; Comment: PrecursorMz=319.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=35 V Num Peaks: 15 57.2 14 110.98 22 115.022 683 128.8 14 163.12 22 175.173 43 177.143 29 203.179 999 215.093 50 229.168 201 245.12 22 247.16 65 257.169 589 301.12 122 319.147 29 NAME: 5-HETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 319.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC=CCC=CC=CC(O)CCCC(O)=O INCHI: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1 INCHIKEY: InChIKey=AHBXXEZLRFCZSF-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C20H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000176; CAS 70608-72-9; CAYMAN 34230; CHEBI 28209; KEGG C04805; LIPIDBANK DFA8129 XPR6101; NIKKAJI J246.648A; PUBCHEM 7367; Comment: PrecursorMz=319.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=40 V Num Peaks: 6 56.88 48 57.12 71 114.994 999 203.11 238 229.2 95 257.2 71 NAME: 5-HETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 319.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC=CCC=CC=CC(O)CCCC(O)=O INCHI: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1 INCHIKEY: InChIKey=AHBXXEZLRFCZSF-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C20H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000177; CAS 70608-72-9; CAYMAN 34230; CHEBI 28209; KEGG C04805; LIPIDBANK DFA8129 XPR6101; NIKKAJI J246.648A; PUBCHEM 7367; Comment: PrecursorMz=319.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=45 V Num Peaks: 4 56.32 999 58.96 400 115.2 999 257.12 400 NAME: 5-HETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 319.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC=CCC=CC=CC(O)CCCC(O)=O INCHI: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1 INCHIKEY: InChIKey=AHBXXEZLRFCZSF-UHFFFAOYSA-N COLLISIONENERGY: 50 FORMULA: C20H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000178; CAS 70608-72-9; CAYMAN 34230; CHEBI 28209; KEGG C04805; LIPIDBANK DFA8129 XPR6101; NIKKAJI J246.648A; PUBCHEM 7367; Comment: PrecursorMz=319.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=50 V Num Peaks: 2 115.096 999 203.28 166 NAME: 5-HETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 319.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC=CCC=CC=CC(O)CCCC(O)=O INCHI: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1 INCHIKEY: InChIKey=AHBXXEZLRFCZSF-UHFFFAOYSA-N COLLISIONENERGY: 55 FORMULA: C20H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000179; CAS 70608-72-9; CAYMAN 34230; CHEBI 28209; KEGG C04805; LIPIDBANK DFA8129 XPR6101; NIKKAJI J246.648A; PUBCHEM 7367; Comment: PrecursorMz=319.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=55 V Num Peaks: 4 56.85 888 111.12 222 114.96 999 115.2 555 NAME: 5-HETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 319.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC=CCC=CC=CC(O)CCCC(O)=O INCHI: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1 INCHIKEY: InChIKey=AHBXXEZLRFCZSF-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C20H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000180; CAS 70608-72-9; CAYMAN 34230; CHEBI 28209; KEGG C04805; LIPIDBANK DFA8129 XPR6101; NIKKAJI J246.648A; PUBCHEM 7367; Comment: PrecursorMz=319.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=60 V Num Peaks: 4 56.48 999 56.84 545 57.36 272 70.96 182 NAME: 5-OxoETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC=CCC=CC=CC(=O)CCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+ INCHIKEY: InChIKey=AHBXXEZLRFCZSF-UHFFFAOYSA-N COLLISIONENERGY: 10 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000181; CAS 106154-18-1; CAYMAN 34250; LIPIDBANK DFA8156; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=10 V Num Peaks: 21 129.04 1 149.2 1 153.076 3 163.04 1 167.103 9 181.16 1 203.22 20 204.8 1 239.192 10 245.251 6 255.271 16 273.256 48 273.92 1 274.096 1 275.28 1 275.68 1 299.277 35 300.24 2 317.141 999 317.84 1 318 2 NAME: 5-OxoETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC=CCC=CC=CC(=O)CCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+ INCHIKEY: InChIKey=AHBXXEZLRFCZSF-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000182; CAS 106154-18-1; CAYMAN 34250; LIPIDBANK DFA8156; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=15 V Num Peaks: 29 109.073 1 123.04 1 129.05 2 153.04 1 155.12 1 163.253 2 167.147 7 179.36 1 181.173 1 203.214 28 203.76 1 207.04 1 239.181 10 245.217 8 246.4 1 255.272 23 257.12 2 257.373 1 273.276 54 274.013 1 274.32 1 274.976 1 299.238 46 299.867 1 300.56 1 300.8 1 317.14 999 318.03 2 318.56 1 NAME: 5-OxoETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC=CCC=CC=CC(=O)CCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+ INCHIKEY: InChIKey=AHBXXEZLRFCZSF-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000183; CAS 106154-18-1; CAYMAN 34250; LIPIDBANK DFA8156; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=20 V Num Peaks: 42 109.033 7 111.12 1 123.12 3 128.96 3 129.096 3 149.2 1 149.44 1 153.04 1 155.12 2 155.36 1 163.175 5 164.96 1 167.12 6 175.255 4 179.2 2 181.2 1 191.12 1 195.2 1 203.218 63 203.84 4 204.128 2 204.48 1 205.184 1 207.2 1 231.22 1 239.212 15 245.236 20 247.28 1 255.221 41 256.4 1 257.208 7 273.258 133 273.92 1 274.17 1 274.32 2 274.64 1 275.28 1 299.242 61 300.08 1 300.56 2 317.135 999 317.984 2 NAME: 5-OxoETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC=CCC=CC=CC(=O)CCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+ INCHIKEY: InChIKey=IDOWTHOLJBTAFI-UHFFFAOYSA-N COLLISIONENERGY: 25 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000184; CAS 106154-18-1; CAYMAN 34250; LIPIDBANK DFA8156; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=25 V Num Peaks: 56 95.04 1 109.091 20 110.72 1 110.96 4 111.2 3 121.143 3 123.091 9 129.033 20 141.04 1 149.167 5 151.2 1 153.04 1 155.084 15 159.04 1 161.2 3 163.163 14 163.36 1 164.96 2 167.086 6 175.11 26 177.12 2 179.04 6 179.28 1 180.947 3 181.152 5 187.04 1 187.2 3 195.12 1 200.88 1 201.04 1 203.184 239 203.6 3 204.16 1 205.2 9 207.12 1 217.2 1 219.28 1 220.08 4 227.16 10 229.12 4 231.04 3 239.2 5 243.12 2 244.907 2 245.174 91 245.52 2 255.242 70 257.162 28 257.44 2 271.2 1 273.19 297 273.92 2 281.2 1 299.184 134 300.08 1 317.133 999 NAME: 5-OxoETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC=CCC=CC=CC(=O)CCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+ INCHIKEY: InChIKey=IDOWTHOLJBTAFI-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000185; CAS 106154-18-1; CAYMAN 34250; LIPIDBANK DFA8156; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=30 V Num Peaks: 41 109.098 75 111.04 17 111.28 10 122.88 7 129.056 29 135.2 7 147.12 7 149.12 17 154.96 19 155.12 17 161.12 17 163.12 61 166.8 5 167.04 15 167.2 5 175.146 116 177.2 7 178.96 10 179.12 12 187.107 34 191.12 7 203.155 999 205.04 12 205.2 12 227.04 12 227.2 5 229.16 27 229.36 10 230.96 12 231.28 7 239.04 7 245.151 318 245.52 7 247.12 5 255.16 124 257.107 165 271.12 12 273.188 647 273.6 7 299.175 226 317.13 989 NAME: 5-OxoETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC=CCC=CC=CC(=O)CCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+ INCHIKEY: InChIKey=IDOWTHOLJBTAFI-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000186; CAS 106154-18-1; CAYMAN 34250; LIPIDBANK DFA8156; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=35 V Num Peaks: 24 70.72 5 95.2 5 108.98 12 111.02 40 129.04 17 140.96 7 141.12 5 147.12 7 155.04 10 163.2 42 175.154 143 187.08 54 203.143 999 215.12 10 217.12 12 229.12 17 231.2 7 245.102 138 255.179 40 257.115 119 271.2 5 273.202 153 299.051 52 317.201 398 NAME: 5-OxoETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC=CCC=CC=CC(=O)CCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+ INCHIKEY: InChIKey=IDOWTHOLJBTAFI-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000187; CAS 106154-18-1; CAYMAN 34250; LIPIDBANK DFA8156; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=40 V Num Peaks: 18 70.88 41 94.8 14 94.96 21 106.88 21 108.96 83 111.12 28 129.16 21 175.12 103 187.04 62 203.145 999 203.5 21 243.12 28 245.09 131 245.36 28 255.04 14 257.2 14 273.28 34 317.209 462 NAME: 5-OxoETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC=CCC=CC=CC(=O)CCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+ INCHIKEY: InChIKey=IDOWTHOLJBTAFI-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000188; CAS 106154-18-1; CAYMAN 34250; LIPIDBANK DFA8156; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=45 V Num Peaks: 11 69.44 43 109.027 217 133.04 109 141.2 43 160.96 87 174.96 87 175.2 43 203.139 999 245.12 109 284.8 87 317.2 456 NAME: 5-OxoETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC=CCC=CC=CC(=O)CCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+ INCHIKEY: InChIKey=IDOWTHOLJBTAFI-UHFFFAOYSA-N COLLISIONENERGY: 50 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000189; CAS 106154-18-1; CAYMAN 34250; LIPIDBANK DFA8156; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=50 V Num Peaks: 9 95.04 333 109.04 333 110.96 333 161.12 999 161.28 333 202.88 333 203.12 500 243.2 333 245.12 999 NAME: 7-HDoHE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 343.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC=CCC=CC=CC(O)CC=CCCC(O)=O INCHI: InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)19-16-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,18,21,23H,2,5,8,11,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-14-,18-15+ INCHIKEY: InChIKey=IDOWTHOLJBTAFI-UHFFFAOYSA-N COLLISIONENERGY: 10 FORMULA: C22H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000190; CAS 90780-55-5; CAYMAN 33300; Comment: PrecursorMz=343.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=10 V Num Peaks: 29 140.24 1 141.103 30 149.2 1 163.176 9 175.22 1 189.215 17 201.218 16 203.44 1 213.28 1 215.3 1 227.2 2 227.44 1 229.32 3 244.96 1 245.207 9 265.153 3 265.36 1 279.2 1 281.245 577 281.942 6 282.26 3 282.549 3 282.88 1 283.12 3 285.2 1 299.282 26 299.6 2 325.242 98 343.135 999 NAME: 7-HDoHE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 343.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC=CCC=CC=CC(O)CC=CCCC(O)=O INCHI: InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)19-16-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,18,21,23H,2,5,8,11,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-14-,18-15+ INCHIKEY: InChIKey=IDOWTHOLJBTAFI-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C22H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000191; CAS 90780-55-5; CAYMAN 33300; Comment: PrecursorMz=343.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=15 V Num Peaks: 39 97.12 1 113.04 1 135.04 1 141.1 12 143.12 1 143.28 1 147.2 1 161.12 1 163.147 5 163.36 1 173.12 1 175.24 1 177.36 1 189.2 18 195.12 1 200.24 1 200.8 1 201.223 44 202.16 1 203.2 1 203.36 1 219.12 1 227.182 13 227.92 1 229.2 1 230.4 1 245.224 8 265.36 1 269.36 1 281.238 665 282 9 282.24 3 282.664 7 283.28 1 299.238 36 325.189 118 326.08 1 343.126 999 343.92 1 NAME: 7-HDoHE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 343.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC=CCC=CC=CC(O)CC=CCCC(O)=O INCHI: InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)19-16-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,18,21,23H,2,5,8,11,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-14-,18-15+ INCHIKEY: InChIKey=IDOWTHOLJBTAFI-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C22H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000192; CAS 90780-55-5; CAYMAN 33300; Comment: PrecursorMz=343.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=20 V Num Peaks: 42 96.88 2 97.12 2 112.96 3 139.2 1 141.1 4 141.36 2 143.12 1 147.12 4 159.28 2 163.182 3 173.12 2 175.2 6 177.2 3 183.12 3 187.04 3 187.28 2 189.16 12 189.453 3 199.2 2 201.195 134 201.6 3 213.12 3 213.4 1 227.209 57 229.149 4 230.16 1 241.36 1 243.04 1 245.158 27 253.2 3 265.12 6 265.42 2 271.15 3 281.199 999 281.92 4 282.24 1 299.197 76 323.12 2 325.17 181 342.64 1 343.132 832 343.68 4 NAME: 7-HDoHE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 343.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC=CCC=CC=CC(O)CC=CCCC(O)=O INCHI: InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)19-16-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,18,21,23H,2,5,8,11,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-14-,18-15+ INCHIKEY: InChIKey=IDOWTHOLJBTAFI-UHFFFAOYSA-N COLLISIONENERGY: 25 FORMULA: C22H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000193; CAS 90780-55-5; CAYMAN 33300; Comment: PrecursorMz=343.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=25 V Num Peaks: 42 95.12 3 96.96 7 113.08 20 121.12 7 133.04 7 141.04 5 147.2 12 157.12 8 159.12 3 161.12 5 161.28 4 163.223 8 165.28 3 173.136 8 175.16 32 183.12 3 183.36 3 187.2 4 189.12 13 200.8 9 201.137 370 203.12 3 211.04 12 215.12 3 219.04 3 227.144 135 229.1 9 239.12 8 245.16 72 247.12 3 252.96 3 253.12 5 253.28 12 255.22 4 259.12 3 265.2 4 271.187 11 281.168 999 281.68 3 299.198 138 325.166 150 343.162 403 NAME: 7-HDoHE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 343.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC=CCC=CC=CC(O)CC=CCCC(O)=O INCHI: InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)19-16-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,18,21,23H,2,5,8,11,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-14-,18-15+ INCHIKEY: InChIKey=IDOWTHOLJBTAFI-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C22H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000194; CAS 90780-55-5; CAYMAN 33300; Comment: PrecursorMz=343.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=30 V Num Peaks: 26 113.04 69 119.04 16 146.96 11 147.12 16 157.2 16 161.2 16 163.28 11 173.04 43 173.2 32 175.093 85 183.04 64 187.16 11 189.147 37 201.113 662 227.107 230 229.36 16 245.145 85 253.12 21 253.28 27 271.2 11 281.174 999 282.24 11 282.96 43 299.212 75 325.2 80 343.151 123 NAME: 7-HDoHE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 343.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC=CCC=CC=CC(O)CC=CCCC(O)=O INCHI: InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)19-16-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,18,21,23H,2,5,8,11,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-14-,18-15+ INCHIKEY: InChIKey=IDOWTHOLJBTAFI-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C22H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000195; CAS 90780-55-5; CAYMAN 33300; Comment: PrecursorMz=343.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=35 V Num Peaks: 15 59.12 35 113.08 70 115.2 35 119.04 53 120.96 35 143.12 53 159.28 35 161.04 35 173.08 105 201.156 999 227.153 263 245.2 105 253.28 88 281.194 684 299.12 88 NAME: 7-HDoHE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 343.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC=CCC=CC=CC(O)CC=CCCC(O)=O INCHI: InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)19-16-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,18,21,23H,2,5,8,11,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-14-,18-15+ INCHIKEY: InChIKey=IDOWTHOLJBTAFI-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C22H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000196; CAS 90780-55-5; CAYMAN 33300; Comment: PrecursorMz=343.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=40 V Num Peaks: 10 112.96 250 118.96 333 121.04 999 147.12 167 157.12 333 173.2 167 201.17 416 227.04 250 235.04 167 253.28 167 NAME: 7-HDoHE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 343.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC=CCC=CC=CC(O)CC=CCCC(O)=O INCHI: InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)19-16-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,18,21,23H,2,5,8,11,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-14-,18-15+ INCHIKEY: InChIKey=IDOWTHOLJBTAFI-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C22H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000197; CAS 90780-55-5; CAYMAN 33300; Comment: PrecursorMz=343.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=45 V Num Peaks: 3 96.96 999 147.12 999 201.2 999 NAME: 7-HDoHE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 343.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC=CCC=CC=CC(O)CC=CCCC(O)=O INCHI: InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)19-16-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,18,21,23H,2,5,8,11,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-14-,18-15+ INCHIKEY: InChIKey=ZMYFCFLJBGAQRS-IAGOWNOFSA-N COLLISIONENERGY: 50 FORMULA: C22H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000198; CAS 90780-55-5; CAYMAN 33300; Comment: PrecursorMz=343.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=50 V Num Peaks: 1 119.12 999 NAME: 8,15-DiHETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 335.222784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC=CC=CC(O)CC=CCCCC(O)=O INCHI: InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24)/b5-4-,11-6-,14-9+,15-10+/t18-,19+/m0/s1 INCHIKEY: InChIKey=ZMYFCFLJBGAQRS-IAGOWNOFSA-N COLLISIONENERGY: 10 FORMULA: C20H32O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000199; CAS 80234-65-7; CAYMAN 35370; LIPIDBANK DFA8105; Comment: PrecursorMz=335.222784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=10 V Num Peaks: 17 155.173 2 217.171 3 217.36 1 221.08 2 234.96 3 235.187 15 235.573 1 235.84 1 273.15 2 273.36 2 291.18 1 299.12 1 299.28 1 317.234 22 335.144 999 336.08 1 336.48 1 NAME: 8,15-DiHETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 335.222784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC=CC=CC(O)CC=CCCCC(O)=O INCHI: InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24)/b5-4-,11-6-,14-9+,15-10+/t18-,19+/m0/s1 INCHIKEY: InChIKey=ZMYFCFLJBGAQRS-IAGOWNOFSA-N COLLISIONENERGY: 15 FORMULA: C20H32O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000200; CAS 80234-65-7; CAYMAN 35370; LIPIDBANK DFA8105; Comment: PrecursorMz=335.222784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=15 V Num Peaks: 24 151.2 1 154.983 5 155.12 3 177.12 1 191.131 3 217.164 8 217.44 1 219.12 1 220.96 1 221.137 3 235.167 25 236.08 1 255.307 1 273.132 5 273.28 2 291.088 2 291.28 1 299.2 1 299.413 1 317.265 47 318.08 1 318.96 1 335.144 999 335.932 3 NAME: 8,15-DiHETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 335.222784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC=CC=CC(O)CC=CCCCC(O)=O INCHI: InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24)/b5-4-,11-6-,14-9+,15-10+/t18-,19+/m0/s1 INCHIKEY: InChIKey=ZMYFCFLJBGAQRS-IAGOWNOFSA-N COLLISIONENERGY: 20 FORMULA: C20H32O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000201; CAS 80234-65-7; CAYMAN 35370; LIPIDBANK DFA8105; Comment: PrecursorMz=335.222784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=20 V Num Peaks: 39 111.04 2 127.056 4 139.107 2 155.104 15 155.52 1 163.194 5 171.2 1 173.164 3 177.12 3 178.96 1 179.12 2 179.28 2 191.234 11 193.12 2 195.2 1 197.12 1 197.44 1 208.12 2 216.88 2 217.175 10 219.12 1 221.206 21 233.12 1 235.152 64 235.52 3 235.84 1 236.16 1 253.24 1 254.96 1 255.327 4 273.225 34 291.277 17 299.216 9 299.44 2 317.229 156 318.16 1 318.3 1 335.129 999 335.827 2 NAME: 8,15-DiHETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 335.222784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC=CC=CC(O)CC=CCCCC(O)=O INCHI: InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24)/b5-4-,11-6-,14-9+,15-10+/t18-,19+/m0/s1 INCHIKEY: InChIKey=ZMYFCFLJBGAQRS-IAGOWNOFSA-N COLLISIONENERGY: 25 FORMULA: C20H32O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000202; CAS 80234-65-7; CAYMAN 35370; LIPIDBANK DFA8105; Comment: PrecursorMz=335.222784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=25 V Num Peaks: 67 108.96 3 109.144 4 110.989 14 112.96 7 113.088 7 123.15 4 127.053 18 137.04 3 139.04 6 139.28 1 149.04 2 149.28 3 153.12 1 154.88 5 155.084 22 163.148 31 168.96 3 169.136 6 171.08 13 173.28 3 175.12 3 177.153 9 179.15 46 179.68 1 181.04 2 189.15 3 190.18 3 191.179 64 191.56 1 193.144 26 195.11 7 197.16 15 199.04 4 201.12 2 205.173 4 205.36 1 207.2 1 208.145 5 209.2 2 217.093 31 217.28 7 219.15 17 221.088 86 221.6 2 223.12 3 227.28 1 235.119 163 235.52 2 237.12 2 245.12 5 245.38 2 247.2 1 253.147 2 253.28 2 255.12 22 255.28 8 257.2 2 265.12 2 273.172 157 289.12 4 291.188 78 299.228 22 307.28 3 317.158 459 317.6 4 335.121 999 335.76 3 NAME: 8,15-DiHETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 335.222784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC=CC=CC(O)CC=CCCCC(O)=O INCHI: InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24)/b5-4-,11-6-,14-9+,15-10+/t18-,19+/m0/s1 INCHIKEY: InChIKey=ZMYFCFLJBGAQRS-IAGOWNOFSA-N COLLISIONENERGY: 30 FORMULA: C20H32O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000203; CAS 80234-65-7; CAYMAN 35370; LIPIDBANK DFA8105; Comment: PrecursorMz=335.222784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=30 V Num Peaks: 54 92.96 10 108.88 21 109.12 28 110.96 77 113.12 56 123.04 21 125.04 7 127.093 171 127.36 14 137.2 7 139.04 10 139.2 14 149.12 24 151.07 17 153.2 35 155.04 223 161.04 17 161.2 24 163.104 167 165.04 21 169.011 52 171.04 38 173.12 45 175.12 17 177.12 17 177.28 14 179.2 118 189.12 35 190.08 56 191.151 397 193.062 146 194.96 17 197.136 35 205.2 31 207.16 10 208.08 35 216.88 14 217.12 49 219.166 56 221.086 247 229.2 14 233.28 10 235.132 345 239.12 14 245.145 91 255.16 118 273.184 599 275.04 7 289.04 24 289.18 10 291.127 143 299.135 146 317.137 999 335.129 842 NAME: 8,15-DiHETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 335.222784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC=CC=CC(O)CC=CCCCC(O)=O INCHI: InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24)/b5-4-,11-6-,14-9+,15-10+/t18-,19+/m0/s1 INCHIKEY: InChIKey=ZMYFCFLJBGAQRS-IAGOWNOFSA-N COLLISIONENERGY: 35 FORMULA: C20H32O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000204; CAS 80234-65-7; CAYMAN 35370; LIPIDBANK DFA8105; Comment: PrecursorMz=335.222784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=35 V Num Peaks: 47 109.065 236 110.8 28 111.12 125 113.12 139 119.2 42 122.96 28 123.12 42 124.96 42 127.12 652 139.04 56 147.2 42 149 83 150.96 28 151.12 111 153.12 69 155.029 291 161.12 56 163.088 541 171.04 208 173.04 153 175.147 125 177.12 56 179.104 999 189.12 42 190.24 42 191.1 916 193.04 527 197.12 69 205.12 111 207.12 56 208 28 217.12 264 219.12 97 221.12 333 227.04 28 235.072 153 245.12 125 253.28 56 255.193 347 271.28 28 273.171 777 291.2 42 299.173 97 307.12 28 317.067 722 317.42 42 335.04 305 NAME: 8,15-DiHETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 335.222784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC=CC=CC(O)CC=CCCCC(O)=O INCHI: InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24)/b5-4-,11-6-,14-9+,15-10+/t18-,19+/m0/s1 INCHIKEY: InChIKey=ZMYFCFLJBGAQRS-IAGOWNOFSA-N COLLISIONENERGY: 40 FORMULA: C20H32O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000205; CAS 80234-65-7; CAYMAN 35370; LIPIDBANK DFA8105; Comment: PrecursorMz=335.222784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=40 V Num Peaks: 29 93.04 125 109.04 83 110.973 291 113.12 83 119.04 250 127.076 541 147.04 375 148.96 83 151.04 291 155.12 83 163.089 999 165.04 83 171.12 167 179.104 666 179.44 125 189.12 333 189.92 83 190.88 83 191.12 291 193.104 458 201.08 167 205.04 125 205.24 167 217.04 167 245.2 83 253.12 83 273.04 250 317.1 167 335.12 125 NAME: 8,15-DiHETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 335.222784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC=CC=CC(O)CC=CCCCC(O)=O INCHI: InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24)/b5-4-,11-6-,14-9+,15-10+/t18-,19+/m0/s1 INCHIKEY: InChIKey=ZMYFCFLJBGAQRS-IAGOWNOFSA-N COLLISIONENERGY: 45 FORMULA: C20H32O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000206; CAS 80234-65-7; CAYMAN 35370; LIPIDBANK DFA8105; Comment: PrecursorMz=335.222784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=45 V Num Peaks: 10 106.96 136 108.88 363 109.2 363 119.064 590 127.086 772 148.8 272 163.12 999 165.12 182 189.04 409 191.12 227 NAME: 8,15-DiHETE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 335.222784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC=CC=CC(O)CC=CCCCC(O)=O INCHI: InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24)/b5-4-,11-6-,14-9+,15-10+/t18-,19+/m0/s1 INCHIKEY: InChIKey=ZMYFCFLJBGAQRS-IAGOWNOFSA-N COLLISIONENERGY: 50 FORMULA: C20H32O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000207; CAS 80234-65-7; CAYMAN 35370; LIPIDBANK DFA8105; Comment: PrecursorMz=335.222784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=50 V Num Peaks: 10 113.04 454 119.04 999 119.2 363 125.04 363 127.096 817 145.04 182 161.12 272 163.04 272 177.04 182 179.04 272 NAME: 8-HEPE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC=CC=CC(O)CC=CCCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,14-11-,16-13+/t19-/m1/s1 INCHIKEY: InChIKey=ZMYFCFLJBGAQRS-IAGOWNOFSA-N COLLISIONENERGY: 10 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000208; CAYMAN 32340; LIPIDBANK DFA8120; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=10 V Num Peaks: 16 110.88 1 155.065 53 155.68 1 155.96 1 161.2 2 163.2 35 255.231 346 255.76 2 255.92 5 256.08 2 256.48 1 273.232 12 299.195 182 299.92 1 317.127 999 317.74 2 NAME: 8-HEPE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC=CC=CC(O)CC=CCCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,14-11-,16-13+/t19-/m1/s1 INCHIKEY: InChIKey=ZMYFCFLJBGAQRS-IAGOWNOFSA-N COLLISIONENERGY: 15 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000209; CAYMAN 32340; LIPIDBANK DFA8120; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=15 V Num Peaks: 25 110.8 2 111.006 6 127.12 2 137.12 1 155.116 74 155.84 1 156.1 2 156.32 1 161.197 18 163.21 39 171.36 1 201.257 5 220.96 1 221.2 1 255.225 481 255.936 4 256.48 1 271.2 1 272.88 1 273.243 21 289.2 1 289.36 1 299.199 213 317.131 999 317.773 2 NAME: 8-HEPE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC=CC=CC(O)CC=CCCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,14-11-,16-13+/t19-/m1/s1 INCHIKEY: InChIKey=ZMYFCFLJBGAQRS-IAGOWNOFSA-N COLLISIONENERGY: 20 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000210; CAYMAN 32340; LIPIDBANK DFA8120; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=20 V Num Peaks: 28 111.098 20 126.96 4 127.12 3 137.093 9 148.96 1 154.8 6 155.082 106 161.116 67 163.12 22 163.28 4 169.12 2 171.04 3 189.12 4 197.04 2 200.96 3 201.186 34 227.28 3 245.28 4 255.189 662 256.08 2 273.185 80 281.12 1 289.04 3 289.2 4 299.141 263 299.6 4 317.128 999 318.56 3 NAME: 8-HEPE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC=CC=CC(O)CC=CCCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,14-11-,16-13+/t19-/m1/s1 INCHIKEY: InChIKey=ZMYFCFLJBGAQRS-IAGOWNOFSA-N COLLISIONENERGY: 25 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000211; CAYMAN 32340; LIPIDBANK DFA8120; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=25 V Num Peaks: 29 109.12 10 111.12 65 111.36 6 121.12 10 127.04 58 137.04 6 152.96 8 154.24 4 155.085 243 160.72 8 161.113 279 163.12 13 171.04 27 177.04 6 177.2 4 181.04 4 201.112 108 217.12 4 219.04 4 221.12 4 254.8 6 255.16 876 273.145 191 281.12 10 281.28 4 289.2 8 299.121 314 317.151 999 318.08 4 NAME: 8-HEPE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC=CC=CC(O)CC=CCCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,14-11-,16-13+/t19-/m1/s1 INCHIKEY: InChIKey=TVLSRXXIMLFWEO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000212; CAYMAN 32340; LIPIDBANK DFA8120; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=30 V Num Peaks: 26 109.2 19 111.04 81 118.96 12 121.12 81 127.113 68 137.12 37 155.009 515 161.154 714 163.04 19 168.88 12 171.12 50 173.04 37 185.12 12 188.96 43 189.22 19 197.2 25 200.96 31 201.12 68 219.2 12 219.36 12 227.12 43 255.18 701 272.96 62 273.2 93 299.173 267 317.136 999 NAME: 8-HEPE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC=CC=CC(O)CC=CCCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,14-11-,16-13+/t19-/m1/s1 INCHIKEY: InChIKey=TVLSRXXIMLFWEO-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000213; CAYMAN 32340; LIPIDBANK DFA8120; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=35 V Num Peaks: 14 109.04 39 110.96 93 111.12 178 120.96 46 127.04 178 137.04 31 155.145 163 161.074 232 171.04 15 201.12 31 255.2 147 273.12 23 299.1 31 317.192 999 NAME: 8-HEPE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC=CC=CC(O)CC=CCCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,14-11-,16-13+/t19-/m1/s1 INCHIKEY: InChIKey=TVLSRXXIMLFWEO-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000214; CAYMAN 32340; LIPIDBANK DFA8120; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=40 V Num Peaks: 12 109.04 171 111.04 171 111.28 49 118.96 73 121.04 49 127.06 146 136.96 97 155.12 171 161.095 439 171.12 97 245.12 73 317.215 999 NAME: 8-HEPE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC=CC=CC(O)CC=CCCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,14-11-,16-13+/t19-/m1/s1 INCHIKEY: InChIKey=TVLSRXXIMLFWEO-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000215; CAYMAN 32340; LIPIDBANK DFA8120; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=45 V Num Peaks: 10 111.12 190 119.04 238 120.987 190 127.2 95 147.12 95 154.96 95 161.12 238 245.2 190 317.04 999 317.248 999 NAME: 8-HEPE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 317.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC=CC=CC(O)CC=CCCCC(O)=O INCHI: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,14-11-,16-13+/t19-/m1/s1 INCHIKEY: InChIKey=TVLSRXXIMLFWEO-UHFFFAOYSA-N COLLISIONENERGY: 50 FORMULA: C20H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000216; CAYMAN 32340; LIPIDBANK DFA8120; Comment: PrecursorMz=317.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=50 V Num Peaks: 6 109.12 272 119.022 999 121.04 454 121.2 272 245.17 999 317.04 363 NAME: 9,10-DiHOME; LC-ESI-QIT; MS2; CE PRECURSORMZ: 313.238434 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC(O)C(O)CCCCCCCC(O)=O INCHI: InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7+ INCHIKEY: InChIKey=TVLSRXXIMLFWEO-UHFFFAOYSA-N COLLISIONENERGY: 10 FORMULA: C18H34O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000217; CAS 263399-34-4; CAYMAN 53400; LIPIDBANK DFA8024; Comment: PrecursorMz=313.238434, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=10 V Num Peaks: 5 201.153 1 297.032 5 313.176 999 314.09 5 314.608 1 NAME: 9,10-DiHOME; LC-ESI-QIT; MS2; CE PRECURSORMZ: 313.238434 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC(O)C(O)CCCCCCCC(O)=O INCHI: InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7+ INCHIKEY: InChIKey=TVLSRXXIMLFWEO-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C18H34O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000218; CAS 263399-34-4; CAYMAN 53400; LIPIDBANK DFA8024; Comment: PrecursorMz=313.238434, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=15 V Num Peaks: 8 201.195 12 201.76 1 295.342 3 297.12 3 313.168 999 313.957 1 314.182 1 314.88 1 NAME: 9,10-DiHOME; LC-ESI-QIT; MS2; CE PRECURSORMZ: 313.238434 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC(O)C(O)CCCCCCCC(O)=O INCHI: InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7+ INCHIKEY: InChIKey=TVLSRXXIMLFWEO-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C18H34O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000219; CAS 263399-34-4; CAYMAN 53400; LIPIDBANK DFA8024; Comment: PrecursorMz=313.238434, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=20 V Num Peaks: 19 171.04 2 171.2 1 199.04 1 201.172 66 201.787 3 202.311 2 202.64 1 203.48 1 203.709 1 222.96 1 277.04 1 277.275 4 295.28 21 296.08 1 297.154 2 313.156 999 313.937 4 314.533 1 314.96 1 NAME: 9,10-DiHOME; LC-ESI-QIT; MS2; CE PRECURSORMZ: 313.238434 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC(O)C(O)CCCCCCCC(O)=O INCHI: InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7+ INCHIKEY: InChIKey=TVLSRXXIMLFWEO-UHFFFAOYSA-N COLLISIONENERGY: 25 FORMULA: C18H34O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000220; CAS 263399-34-4; CAYMAN 53400; LIPIDBANK DFA8024; Comment: PrecursorMz=313.238434, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=25 V Num Peaks: 34 91.12 1 155.04 1 155.253 2 157.2 1 165.04 2 165.2 1 171.143 19 171.68 1 172.72 1 183.255 5 199.093 3 199.36 1 201.143 361 201.827 13 202.08 2 202.512 18 203.33 5 203.6 2 203.954 3 204.24 1 205.12 1 207.92 1 222.96 2 223.15 1 277.224 46 277.84 1 278.52 1 295.259 83 296.61 2 297.04 1 311.234 4 313.161 999 313.978 5 314.52 1 NAME: 9,10-DiHOME; LC-ESI-QIT; MS2; CE PRECURSORMZ: 313.238434 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC(O)C(O)CCCCCCCC(O)=O INCHI: InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7+ INCHIKEY: InChIKey=TVLSRXXIMLFWEO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C18H34O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000221; CAS 263399-34-4; CAYMAN 53400; LIPIDBANK DFA8024; Comment: PrecursorMz=313.238434, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=30 V Num Peaks: 46 91.088 1 98.96 1 125.12 3 127.12 6 139.04 2 141.12 1 153.04 2 155.153 14 155.52 1 157.107 2 165.184 21 166 1 171.13 82 172.013 1 172.24 1 172.72 2 172.94 2 173.92 1 181.16 2 183.139 28 183.44 1 195.2 1 199.104 28 200.16 1 200.32 1 200.533 1 201.112 999 201.753 15 202 8 202.32 2 202.8 1 203.44 1 203.84 1 223.025 3 233.212 2 259.2 1 277.196 167 277.907 1 292.96 1 295.189 160 296.16 1 297.04 1 311.211 11 313.172 743 314 3 314.32 1 NAME: 9,10-DiHOME; LC-ESI-QIT; MS2; CE PRECURSORMZ: 313.238434 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC(O)C(O)CCCCCCCC(O)=O INCHI: InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7+ INCHIKEY: InChIKey=TVLSRXXIMLFWEO-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C18H34O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000222; CAS 263399-34-4; CAYMAN 53400; LIPIDBANK DFA8024; Comment: PrecursorMz=313.238434, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=35 V Num Peaks: 44 90.96 2 97.12 1 122.96 1 124.8 2 125.056 18 127.12 18 137.2 3 139.12 2 139.28 1 141.12 1 142.96 1 143.12 1 147.12 1 153.04 2 155.093 27 156.96 1 157.2 3 165.124 43 166.4 1 170.8 3 171.108 105 171.776 3 172.16 2 173.28 2 183.11 32 183.36 2 194.96 1 199.12 39 200.4 1 201.092 999 202.08 3 202.48 2 202.72 1 222.977 6 233.2 2 233.36 1 251.227 2 259.12 1 277.17 159 278.16 1 293.09 2 295.169 85 311.107 5 313.155 176 NAME: 9,10-DiHOME; LC-ESI-QIT; MS2; CE PRECURSORMZ: 313.238434 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC(O)C(O)CCCCCCCC(O)=O INCHI: InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7+ INCHIKEY: InChIKey=TVLSRXXIMLFWEO-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C18H34O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000223; CAS 263399-34-4; CAYMAN 53400; LIPIDBANK DFA8024; Comment: PrecursorMz=313.238434, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=40 V Num Peaks: 33 74.88 3 91.04 4 97.08 1 123 4 125.088 49 125.44 1 127.105 50 137.04 5 139.07 5 143.12 3 146.8 2 147.04 3 153.025 8 155.09 43 157.12 7 165.071 71 171.075 168 173.12 4 183.105 44 199.11 60 200.08 1 201.071 999 201.78 2 223.04 5 233.187 7 265.12 1 277.167 125 293.12 1 295.165 29 311 2 311.28 2 312.88 1 313.164 43 NAME: 9,10-DiHOME; LC-ESI-QIT; MS2; CE PRECURSORMZ: 313.238434 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC(O)C(O)CCCCCCCC(O)=O INCHI: InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7+ INCHIKEY: InChIKey=TVLSRXXIMLFWEO-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C18H34O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000224; CAS 263399-34-4; CAYMAN 53400; LIPIDBANK DFA8024; Comment: PrecursorMz=313.238434, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=45 V Num Peaks: 31 74.96 6 80 3 97.04 3 99.12 8 122.88 3 123.04 5 125.105 108 126.64 3 126.8 3 127.1 156 127.76 3 137.12 11 139.2 8 148.96 8 153.12 10 155.138 84 156.96 8 157.12 8 165.095 71 171.053 354 172.96 10 181.04 8 183.065 44 184.96 3 193.12 6 199.089 91 201.074 999 223.08 3 277.113 79 277.52 6 295.28 8 NAME: 9,10-DiHOME; LC-ESI-QIT; MS2; CE PRECURSORMZ: 313.238434 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC(O)C(O)CCCCCCCC(O)=O INCHI: InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7+ INCHIKEY: InChIKey=TVLSRXXIMLFWEO-UHFFFAOYSA-N COLLISIONENERGY: 50 FORMULA: C18H34O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000225; CAS 263399-34-4; CAYMAN 53400; LIPIDBANK DFA8024; Comment: PrecursorMz=313.238434, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=50 V Num Peaks: 21 75.12 27 90.88 21 97.04 34 123.04 21 125.108 267 127.09 369 136.96 21 137.12 27 139.2 14 148.96 21 155.12 137 165.02 55 165.2 21 171.051 869 183.213 34 199.015 130 201.077 999 206.96 34 223.04 48 264.96 14 277.12 55 NAME: 9,10-EODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 295.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC(O1)C(CCCCCCCC(O)=O)1 INCHI: InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7+ INCHIKEY: InChIKey=FQKUGOMFVDPBIZ-UHFFFAOYSA-N COLLISIONENERGY: 10 FORMULA: C18H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000226; CAYMAN 52400; LIPIDBANK DFA8007; Comment: PrecursorMz=295.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=10 V Num Peaks: 27 170.667 3 171.219 86 172.053 14 172.412 7 172.56 5 173.417 2 173.84 1 174.856 1 178 1 178.16 1 233.429 7 277.387 160 278.1 11 278.419 6 278.745 6 278.96 2 279.24 1 279.585 2 279.868 1 280.26 1 280.66 1 281.31 1 294.333 1 295.157 999 295.933 11 296.63 1 297.04 1 NAME: 9,10-EODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 295.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC(O1)C(CCCCCCCC(O)=O)1 INCHI: InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7+ INCHIKEY: InChIKey=FQKUGOMFVDPBIZ-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C18H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000227; CAYMAN 52400; LIPIDBANK DFA8007; Comment: PrecursorMz=295.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=15 V Num Peaks: 29 153.224 1 170.564 3 171.234 99 171.897 2 172.19 5 172.4 7 172.791 4 173.034 3 173.294 2 173.6 3 173.76 2 174.32 1 174.72 1 177.32 1 183.244 1 233.368 9 277.382 200 278.156 7 278.544 11 278.777 6 278.96 2 279.149 4 279.455 1 279.84 1 280 1 294.104 1 295.161 999 295.906 13 296.615 3 NAME: 9,10-EODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 295.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC(O1)C(CCCCCCCC(O)=O)1 INCHI: InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7+ INCHIKEY: InChIKey=FQKUGOMFVDPBIZ-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C18H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000228; CAYMAN 52400; LIPIDBANK DFA8007; Comment: PrecursorMz=295.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=20 V Num Peaks: 53 153.251 2 170.407 2 170.741 10 171.194 259 171.84 4 172.282 35 172.94 14 173.12 10 173.461 7 173.93 3 174.36 5 175.234 2 175.716 1 176.24 1 177.2 1 177.56 1 177.893 1 179.04 1 179.342 2 179.616 1 180.189 1 180.48 1 181.36 1 182.56 1 183.18 9 183.495 2 185.04 1 185.387 1 223.28 1 227.24 1 233.381 15 233.76 1 234.267 1 251.36 1 259.36 1 275.352 1 277.316 540 278.061 44 278.38 30 278.677 18 278.96 5 279.52 1 279.87 2 280.08 2 280.24 1 280.4 1 280.893 1 293.337 2 293.625 1 294.382 1 295.164 999 296.083 11 296.64 1 NAME: 9,10-EODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 295.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC(O1)C(CCCCCCCC(O)=O)1 INCHI: InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7+ INCHIKEY: InChIKey=FQKUGOMFVDPBIZ-UHFFFAOYSA-N COLLISIONENERGY: 25 FORMULA: C18H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000229; CAYMAN 52400; LIPIDBANK DFA8007; Comment: PrecursorMz=295.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=25 V Num Peaks: 64 97.1 1 125.107 3 139.12 1 139.36 1 141.2 1 151.229 2 152.96 5 153.234 3 155.21 1 155.52 1 169.6 1 170.24 1 171.169 466 171.837 6 172.072 16 172.34 28 172.558 15 172.805 5 173.199 17 173.76 2 173.933 5 174.297 1 174.56 2 174.807 6 175.2 2 175.36 3 175.624 2 176.12 1 176.48 1 176.88 1 177.171 2 178.053 1 178.72 1 179.44 1 180.16 2 181.36 1 181.68 1 183.191 28 183.76 1 184.32 1 185.164 2 187.36 1 205.12 1 221.28 1 223.28 1 227.208 2 233.292 32 234.88 1 249.6 1 251.354 10 259.314 11 267.347 2 275.32 4 277.23 999 277.945 45 278.254 38 278.583 21 278.8 11 279.025 7 279.2 5 293.214 9 295.158 788 295.98 3 296.28 1 NAME: 9,10-EODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 295.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC(O1)C(CCCCCCCC(O)=O)1 INCHI: InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7+ INCHIKEY: InChIKey=FQKUGOMFVDPBIZ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C18H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000230; CAYMAN 52400; LIPIDBANK DFA8007; Comment: PrecursorMz=295.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=30 V Num Peaks: 56 125.123 6 127.04 1 139.04 1 139.2 1 141.2 1 141.36 1 151.168 4 152.88 1 153.142 5 153.44 1 155.131 6 163.12 1 165.04 2 165.2 1 167.2 1 170.4 1 171.12 451 172 19 172.24 13 172.466 13 172.99 9 173.92 4 174.24 2 174.8 1 175.2 1 175.84 1 183.103 51 183.84 1 184 1 184.24 1 185.125 11 197.167 2 205.248 1 205.44 1 219.12 1 222.24 1 223.14 3 227.344 1 231.36 1 233.229 29 238.08 1 241.12 1 249.36 1 251.319 10 259.198 20 259.52 1 267.322 4 275.191 10 277.173 999 277.929 3 278.16 1 278.54 1 293.147 16 295.164 347 295.84 1 296.4 1 NAME: 9,10-EODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 295.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC(O1)C(CCCCCCCC(O)=O)1 INCHI: InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7+ INCHIKEY: InChIKey=FQKUGOMFVDPBIZ-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C18H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000231; CAYMAN 52400; LIPIDBANK DFA8007; Comment: PrecursorMz=295.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=35 V Num Peaks: 51 96.96 3 111.2 1 122.94 2 123.2 1 125.083 16 127.064 4 139.12 2 139.36 1 140.96 2 141.12 4 150.96 2 151.12 5 153.064 20 153.36 1 155.048 12 165.2 1 167.12 2 170.56 3 171.089 641 171.84 1 172.08 2 172.48 2 183.112 91 185.04 7 190.88 1 205.173 8 213.2 2 217.28 2 219.12 2 220.08 1 221.04 4 222.227 3 223.12 4 227.12 4 227.28 2 233.181 28 238.16 2 241.28 2 251.12 4 251.36 3 257.2 3 258.96 3 259.242 24 265.2 2 267.227 2 275.173 16 277.155 999 277.84 2 278.32 2 293.23 18 295.164 168 NAME: 9,10-EODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 295.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC(O1)C(CCCCCCCC(O)=O)1 INCHI: InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7+ INCHIKEY: InChIKey=FQKUGOMFVDPBIZ-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C18H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000232; CAYMAN 52400; LIPIDBANK DFA8007; Comment: PrecursorMz=295.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=40 V Num Peaks: 25 95.04 7 124.96 12 127.04 9 127.28 5 150.88 7 151.16 9 153.12 35 155.12 12 170.64 12 171.077 999 183.056 171 185.04 7 187.04 5 219.04 7 221.04 9 222.144 25 223.2 12 233.12 9 241.12 5 257.12 5 259.2 32 277.143 564 277.44 44 293.12 5 295.075 44 NAME: 9,10-EODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 295.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC(O1)C(CCCCCCCC(O)=O)1 INCHI: InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7+ INCHIKEY: InChIKey=FQKUGOMFVDPBIZ-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C18H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000233; CAYMAN 52400; LIPIDBANK DFA8007; Comment: PrecursorMz=295.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=45 V Num Peaks: 10 139.2 28 151.04 35 151.2 14 171.083 999 183.04 98 205.24 14 222.08 35 223.04 42 223.18 42 277.184 56 NAME: 9,10-EODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 295.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC(O1)C(CCCCCCCC(O)=O)1 INCHI: InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7+ INCHIKEY: InChIKey=FQKUGOMFVDPBIZ-UHFFFAOYSA-N COLLISIONENERGY: 50 FORMULA: C18H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000234; CAYMAN 52400; LIPIDBANK DFA8007; Comment: PrecursorMz=295.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=50 V Num Peaks: 6 125.04 227 155.04 136 171.04 999 171.2 318 222.16 182 223.04 136 NAME: 9-HODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 295.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CC=CC(O)CCCCCCCC(O)=O INCHI: InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+ INCHIKEY: InChIKey=FQKUGOMFVDPBIZ-UHFFFAOYSA-N COLLISIONENERGY: 10 FORMULA: C18H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000235; CAS 73543-67-6; CAYMAN 38410; CHEBI 34496; KEGG C14767; LIPIDBANK DFA0376; NIKKAJI J365.920H; Comment: PrecursorMz=295.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=10 V Num Peaks: 7 171.21 12 277.314 34 278.296 1 295.166 999 295.961 6 296.24 2 296.96 1 NAME: 9-HODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 295.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CC=CC(O)CCCCCCCC(O)=O INCHI: InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+ INCHIKEY: InChIKey=FQKUGOMFVDPBIZ-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C18H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000236; CAS 73543-67-6; CAYMAN 38410; CHEBI 34496; KEGG C14767; LIPIDBANK DFA0376; NIKKAJI J365.920H; Comment: PrecursorMz=295.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=15 V Num Peaks: 10 171.156 19 171.6 1 172.6 1 233.44 1 277.325 65 278 1 278.446 2 278.784 1 295.16 999 295.979 3 NAME: 9-HODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 295.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CC=CC(O)CCCCCCCC(O)=O INCHI: InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+ INCHIKEY: InChIKey=FQKUGOMFVDPBIZ-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C18H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000237; CAS 73543-67-6; CAYMAN 38410; CHEBI 34496; KEGG C14767; LIPIDBANK DFA0376; NIKKAJI J365.920H; Comment: PrecursorMz=295.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=20 V Num Peaks: 25 170.64 1 171.14 108 172.091 12 173.03 1 173.28 1 173.618 2 173.84 1 174.32 1 195.14 1 227.232 1 227.54 1 233.28 8 238 1 277.289 281 277.957 18 278.334 8 278.56 8 278.88 1 279.05 4 279.36 1 295.156 999 295.978 1 296.344 1 296.592 2 296.92 1 NAME: 9-HODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 295.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CC=CC(O)CCCCCCCC(O)=O INCHI: InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+ INCHIKEY: InChIKey=FQKUGOMFVDPBIZ-UHFFFAOYSA-N COLLISIONENERGY: 25 FORMULA: C18H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000238; CAS 73543-67-6; CAYMAN 38410; CHEBI 34496; KEGG C14767; LIPIDBANK DFA0376; NIKKAJI J365.920H; Comment: PrecursorMz=295.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=25 V Num Peaks: 63 141.28 1 153.12 3 153.301 1 170.32 1 170.48 2 171.152 354 171.687 21 172.045 18 172.32 6 172.56 4 172.72 2 172.88 3 173.051 11 173.2 6 173.457 2 173.773 1 173.92 1 174.173 4 174.492 2 174.84 1 175.12 1 175.72 1 176 1 177.04 1 177.76 1 179.44 2 180.16 1 181.22 1 181.52 1 185.12 2 185.44 1 194.96 1 195.36 1 223.18 2 227.2 2 227.52 1 233.273 32 234.14 1 238.103 1 251.288 3 251.52 1 259.232 5 275.107 1 275.28 1 277.235 909 277.964 45 278.301 11 278.594 26 278.818 11 279.053 5 279.36 2 279.52 1 279.76 1 280.32 1 280.56 1 293.04 2 293.28 1 293.56 1 295.159 999 295.92 1 296.064 1 296.32 1 296.507 1 NAME: 9-HODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 295.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CC=CC(O)CCCCCCCC(O)=O INCHI: InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+ INCHIKEY: InChIKey=FQKUGOMFVDPBIZ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C18H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000239; CAS 73543-67-6; CAYMAN 38410; CHEBI 34496; KEGG C14767; LIPIDBANK DFA0376; NIKKAJI J365.920H; Comment: PrecursorMz=295.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=30 V Num Peaks: 47 125.06 2 127.12 1 141.11 3 151.1 3 151.28 1 152.96 1 153.125 5 153.84 1 163.2 1 171.125 380 171.692 4 172.142 15 172.552 4 172.72 2 173.28 1 173.63 1 174.32 1 175.12 1 179.28 1 185.12 2 185.36 1 195.2 1 197.12 1 197.28 1 205.12 2 221.2 1 222.24 1 223.04 1 223.24 1 227.2 2 233.278 29 241.2 1 251.259 13 259.224 13 267.22 4 267.427 1 275.15 11 277.184 999 277.973 7 278.24 1 278.427 1 278.64 1 293.16 5 293.42 1 295.158 482 295.84 1 296.053 1 NAME: 9-HODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 295.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CC=CC(O)CCCCCCCC(O)=O INCHI: InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+ INCHIKEY: InChIKey=VTNQPKFIQCLBDU-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C18H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000240; CAS 73543-67-6; CAYMAN 38410; CHEBI 34496; KEGG C14767; LIPIDBANK DFA0376; NIKKAJI J365.920H; Comment: PrecursorMz=295.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=35 V Num Peaks: 31 123.04 1 124.984 6 127.04 3 141.04 2 151.28 2 153.08 4 155.04 1 169.12 1 171.075 459 179.2 1 185 7 185.28 1 205.2 6 221.04 6 222.24 5 223.12 4 227.17 4 231.2 1 233.147 35 241.28 1 249.2 1 251.24 10 257.12 3 259.168 22 267.168 6 275.167 11 277.171 999 277.84 1 278 1 293.2 6 295.146 230 NAME: 9-HODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 295.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CC=CC(O)CCCCCCCC(O)=O INCHI: InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+ INCHIKEY: InChIKey=VTNQPKFIQCLBDU-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C18H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000241; CAS 73543-67-6; CAYMAN 38410; CHEBI 34496; KEGG C14767; LIPIDBANK DFA0376; NIKKAJI J365.920H; Comment: PrecursorMz=295.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=40 V Num Peaks: 23 123.2 4 125.04 4 127.12 11 153.2 9 171.052 997 185.2 11 203.12 9 219.04 7 222.08 7 222.24 9 223.088 22 223.28 4 227.2 9 233.04 4 233.216 27 251.04 7 259.2 7 265.04 7 265.2 4 275.168 24 277.143 999 293.088 31 295.146 147 NAME: 9-HODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 295.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CC=CC(O)CCCCCCCC(O)=O INCHI: InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+ INCHIKEY: InChIKey=VTNQPKFIQCLBDU-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C18H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000242; CAS 73543-67-6; CAYMAN 38410; CHEBI 34496; KEGG C14767; LIPIDBANK DFA0376; NIKKAJI J365.920H; Comment: PrecursorMz=295.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=45 V Num Peaks: 4 151.12 23 171.078 999 222.16 23 277.164 366 NAME: 9-HODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 295.227864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CC=CC(O)CCCCCCCC(O)=O INCHI: InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+ INCHIKEY: InChIKey=VTNQPKFIQCLBDU-UHFFFAOYSA-N COLLISIONENERGY: 50 FORMULA: C18H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000243; CAS 73543-67-6; CAYMAN 38410; CHEBI 34496; KEGG C14767; LIPIDBANK DFA0376; NIKKAJI J365.920H; Comment: PrecursorMz=295.227864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=50 V Num Peaks: 5 124.88 62 125.04 62 171.083 999 207.04 250 223.2 156 NAME: 9-HOTrE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 293.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CC=CC(O)CCCCCCCC(O)=O INCHI: InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m1/s1 INCHIKEY: InChIKey=VTNQPKFIQCLBDU-UHFFFAOYSA-N COLLISIONENERGY: 10 FORMULA: C18H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000244; CAS 89886-42-0; CAYMAN 39420; Comment: PrecursorMz=293.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=10 V Num Peaks: 27 171.171 52 171.75 1 172.08 1 172.24 1 172.573 1 173.12 1 173.787 1 177.28 1 221.235 13 222.24 1 222.8 1 231.266 51 231.95 1 232.24 1 232.733 1 236.178 36 236.72 1 237.28 1 275.254 373 275.948 7 276.247 10 276.58 5 276.86 1 277.2 1 293.146 999 293.939 3 294.14 1 NAME: 9-HOTrE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 293.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CC=CC(O)CCCCCCCC(O)=O INCHI: InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m1/s1 INCHIKEY: InChIKey=VTNQPKFIQCLBDU-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C18H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000245; CAS 89886-42-0; CAYMAN 39420; Comment: PrecursorMz=293.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=15 V Num Peaks: 41 153.04 1 171.155 114 171.914 8 172.32 1 172.616 1 173 3 173.52 1 176.96 1 177.2 2 177.76 1 193.12 1 193.36 1 220.053 1 220.32 1 221.197 35 221.68 1 221.84 1 222.16 1 222.4 1 223.52 1 231.254 100 232.08 1 232.56 1 236.164 58 236.88 1 237.616 1 238.08 1 238.58 1 249.063 1 249.28 1 257.12 1 275.229 582 275.94 9 276.253 2 276.53 4 276.8 2 276.96 1 277.68 1 293.148 999 293.984 2 294.24 1 NAME: 9-HOTrE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 293.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CC=CC(O)CCCCCCCC(O)=O INCHI: InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m1/s1 INCHIKEY: InChIKey=VTNQPKFIQCLBDU-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C18H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000246; CAS 89886-42-0; CAYMAN 39420; Comment: PrecursorMz=293.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=20 V Num Peaks: 55 121.04 1 170.613 3 171.137 308 171.84 7 172.177 16 172.72 6 173.2 1 173.36 1 173.6 1 173.893 1 174.64 1 175.12 1 176.1 1 176.32 1 177.228 7 185.12 3 185.28 2 192.24 1 193.176 7 194.24 1 197.04 2 220.189 11 220.4 3 220.64 1 221.193 82 221.592 2 221.84 3 222.08 1 222.46 1 222.82 1 223.4 1 224 1 225.52 1 231.235 213 231.96 1 232.16 2 232.56 2 232.78 1 233.14 1 236.127 116 236.72 1 236.92 1 237.34 2 237.52 1 239.04 1 249.069 5 249.36 2 257.28 3 257.58 1 273.12 1 275.193 999 275.911 13 276.56 1 293.145 753 293.936 1 NAME: 9-HOTrE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 293.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CC=CC(O)CCCCCCCC(O)=O INCHI: InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m1/s1 INCHIKEY: InChIKey=VTNQPKFIQCLBDU-UHFFFAOYSA-N COLLISIONENERGY: 25 FORMULA: C18H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000247; CAS 89886-42-0; CAYMAN 39420; Comment: PrecursorMz=293.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=25 V Num Peaks: 62 121.04 1 121.28 1 125.02 1 149.2 2 153.12 3 163.2 1 171.116 437 171.72 11 172.387 21 172.8 4 173.267 5 174 1 176.96 2 177.195 8 177.52 1 178.16 1 183.28 1 185.147 28 185.6 1 187.84 1 191.2 1 192.16 1 193.2 12 193.44 1 195.2 1 197.2 6 203.28 1 205.2 1 209.04 1 220.169 47 221.181 143 221.84 1 222 1 222.16 2 222.64 3 222.96 1 223.2 1 223.52 1 225.36 1 231.231 240 231.68 3 231.84 2 232.08 2 232.64 1 236.1 139 236.733 2 237.04 1 237.2 1 237.36 1 239.12 2 248.88 1 249.151 23 257.205 12 257.44 2 265.36 2 273.36 1 275.155 999 275.987 2 276.24 2 276.4 1 291.04 3 293.142 489 NAME: 9-HOTrE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 293.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CC=CC(O)CCCCCCCC(O)=O INCHI: InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m1/s1 INCHIKEY: InChIKey=VTNQPKFIQCLBDU-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C18H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000248; CAS 89886-42-0; CAYMAN 39420; Comment: PrecursorMz=293.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=30 V Num Peaks: 37 121.12 2 125.053 7 149.2 2 153.12 5 163.08 2 167.12 2 171.093 718 172 3 177.131 20 183.04 2 185.11 78 189.04 2 192.16 16 193.127 39 195.2 2 197.08 16 218 5 219.2 2 220.107 195 220.72 4 221.136 338 222.16 2 222.48 2 231.183 216 231.6 2 233.12 2 236.073 184 247.12 3 249.152 26 257.142 26 259.253 4 265.12 3 273.28 4 275.155 999 275.6 4 291.04 2 293.15 363 NAME: 9-HOTrE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 293.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CC=CC(O)CCCCCCCC(O)=O INCHI: InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m1/s1 INCHIKEY: InChIKey=VTNQPKFIQCLBDU-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C18H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000249; CAS 89886-42-0; CAYMAN 39420; Comment: PrecursorMz=293.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=35 V Num Peaks: 34 127.04 6 149.04 8 153.04 8 163.04 4 165.44 6 170.747 13 171.085 999 177.04 36 185.128 103 192.088 84 193.04 48 197.165 42 203.2 4 203.92 4 204.96 6 205.12 10 219.92 78 220.117 350 220.64 8 221.118 923 221.72 4 222.24 19 223.04 4 231.126 107 231.6 6 236.067 183 247.2 10 249.28 10 255.12 4 257.1 10 265.28 4 273.108 29 275.113 607 293.189 197 NAME: 9-HOTrE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 293.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CC=CC(O)CCCCCCCC(O)=O INCHI: InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m1/s1 INCHIKEY: InChIKey=VTNQPKFIQCLBDU-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C18H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000250; CAS 89886-42-0; CAYMAN 39420; Comment: PrecursorMz=293.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=40 V Num Peaks: 23 96.96 8 97.2 5 124.96 13 153.12 8 170.8 48 171.071 469 177.056 32 185.088 35 192.08 118 193.12 51 193.44 5 205.027 37 216.88 5 218.053 13 219.68 8 220.119 806 221.11 999 223.04 8 231.04 5 236.046 91 257.12 8 275.182 107 293.04 13 NAME: 9-HOTrE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 293.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CC=CC(O)CCCCCCCC(O)=O INCHI: InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m1/s1 INCHIKEY: InChIKey=VTNQPKFIQCLBDU-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C18H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000251; CAS 89886-42-0; CAYMAN 39420; Comment: PrecursorMz=293.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=45 V Num Peaks: 14 97.04 18 120.96 7 125.12 18 164 7 171.062 265 177.08 127 191.12 7 192.155 127 193.12 7 205.087 276 220.121 894 220.72 15 221.109 999 221.6 7 NAME: 9-HOTrE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 293.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CC=CC(O)CCCCCCCC(O)=O INCHI: InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m1/s1 INCHIKEY: InChIKey=VTNQPKFIQCLBDU-UHFFFAOYSA-N COLLISIONENERGY: 50 FORMULA: C18H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000252; CAS 89886-42-0; CAYMAN 39420; Comment: PrecursorMz=293.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=50 V Num Peaks: 16 148.01 158 164.107 22 165.2 11 171.11 55 177.04 273 192.125 115 193.2 11 203.04 11 204.16 16 205.063 688 205.52 16 217.12 16 220.113 977 221.12 999 222.16 11 222.32 11 NAME: 9-HPODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 311.222784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CC=CC(OO)CCCCCCCC(O)=O INCHI: InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b8-6?,14-11+ INCHIKEY: InChIKey=VTNQPKFIQCLBDU-UHFFFAOYSA-N COLLISIONENERGY: 10 FORMULA: C18H32O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000253; CAS 29774-12-7; CAYMAN 48410; CHEBI 34498; KEGG C14827; LIPIDBANK DFA8001; NIKKAJI J711.800G; Comment: PrecursorMz=311.222784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=10 V Num Peaks: 15 149.12 1 167.04 1 185.094 27 197.12 2 209.2 1 211.053 2 211.36 1 249.153 3 251.14 1 274.96 2 275.16 8 293.169 999 294.08 3 294.613 3 311.141 160 NAME: 9-HPODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 311.222784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CC=CC(OO)CCCCCCCC(O)=O INCHI: InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b8-6?,14-11+ INCHIKEY: InChIKey=QXAITBQSYVNQDR-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C18H32O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000254; CAS 29774-12-7; CAYMAN 48410; CHEBI 34498; KEGG C14827; LIPIDBANK DFA8001; NIKKAJI J711.800G; Comment: PrecursorMz=311.222784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=15 V Num Peaks: 18 125.12 2 171.12 2 185.139 23 197.227 1 209.12 1 211.14 4 249.04 1 249.28 1 251.12 1 267.04 1 275.2 4 275.48 1 293.157 999 293.808 2 294 1 294.56 2 295.12 1 311.152 143 NAME: 9-HPODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 311.222784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CC=CC(OO)CCCCCCCC(O)=O INCHI: InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b8-6?,14-11+ INCHIKEY: InChIKey=QXAITBQSYVNQDR-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C18H32O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000255; CAS 29774-12-7; CAYMAN 48410; CHEBI 34498; KEGG C14827; LIPIDBANK DFA8001; NIKKAJI J711.800G; Comment: PrecursorMz=311.222784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=20 V Num Peaks: 20 139.04 1 149.16 4 167.12 1 171.093 5 185.12 84 197.096 16 201.2 1 209.12 2 210.96 2 211.12 5 223.12 2 229.2 1 249.24 19 249.6 1 275.131 12 275.28 3 275.44 2 293.155 999 294 4 311.113 177 NAME: 9-HPODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 311.222784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CC=CC(OO)CCCCCCCC(O)=O INCHI: InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b8-6?,14-11+ INCHIKEY: InChIKey=QXAITBQSYVNQDR-UHFFFAOYSA-N COLLISIONENERGY: 25 FORMULA: C18H32O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000256; CAS 29774-12-7; CAYMAN 48410; CHEBI 34498; KEGG C14827; LIPIDBANK DFA8001; NIKKAJI J711.800G; Comment: PrecursorMz=311.222784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=25 V Num Peaks: 23 97.12 6 121.12 5 125.064 13 149.12 5 167.12 11 171.084 36 179.04 2 185.099 223 197.114 57 200.96 4 201.12 2 211.12 9 220.96 2 223.12 3 249.256 34 266.96 2 267.2 2 275.103 20 278.987 6 293.16 999 294 2 311.115 217 311.6 2 NAME: 9-HPODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 311.222784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CC=CC(OO)CCCCCCCC(O)=O INCHI: InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b8-6?,14-11+ INCHIKEY: InChIKey=QXAITBQSYVNQDR-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C18H32O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000257; CAS 29774-12-7; CAYMAN 48410; CHEBI 34498; KEGG C14827; LIPIDBANK DFA8001; NIKKAJI J711.800G; Comment: PrecursorMz=311.222784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=30 V Num Peaks: 19 96.96 17 123.16 13 125.12 43 141.04 17 149.04 17 155.12 9 171.114 98 185.057 374 195.04 30 197.12 68 223.32 17 249.2 34 257.36 9 265.04 9 275.2 26 278.96 21 293.15 999 311.1 353 311.36 43 NAME: 9-HPODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 311.222784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CC=CC(OO)CCCCCCCC(O)=O INCHI: InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b8-6?,14-11+ INCHIKEY: InChIKey=QXAITBQSYVNQDR-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C18H32O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000258; CAS 29774-12-7; CAYMAN 48410; CHEBI 34498; KEGG C14827; LIPIDBANK DFA8001; NIKKAJI J711.800G; Comment: PrecursorMz=311.222784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=35 V Num Peaks: 10 124.96 172 125.16 69 149.2 103 171.063 344 183 138 185.063 655 197.04 138 197.2 138 293.171 723 311.12 999 NAME: 9-HPODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 311.222784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CC=CC(OO)CCCCCCCC(O)=O INCHI: InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b8-6?,14-11+ INCHIKEY: InChIKey=QXAITBQSYVNQDR-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C18H32O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000259; CAS 29774-12-7; CAYMAN 48410; CHEBI 34498; KEGG C14827; LIPIDBANK DFA8001; NIKKAJI J711.800G; Comment: PrecursorMz=311.222784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=40 V Num Peaks: 6 97.12 210 171.093 210 183.04 210 196.96 158 222.88 263 311.084 999 NAME: 9-HPODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 311.222784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CC=CC(OO)CCCCCCCC(O)=O INCHI: InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b8-6?,14-11+ INCHIKEY: InChIKey=QXAITBQSYVNQDR-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C18H32O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000260; CAS 29774-12-7; CAYMAN 48410; CHEBI 34498; KEGG C14827; LIPIDBANK DFA8001; NIKKAJI J711.800G; Comment: PrecursorMz=311.222784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=45 V Num Peaks: 1 182.94 999 NAME: 9-HPODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 311.222784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CC=CC(OO)CCCCCCCC(O)=O INCHI: InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b8-6?,14-11+ INCHIKEY: InChIKey=QXAITBQSYVNQDR-UHFFFAOYSA-N COLLISIONENERGY: 50 FORMULA: C18H32O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000261; CAS 29774-12-7; CAYMAN 48410; CHEBI 34498; KEGG C14827; LIPIDBANK DFA8001; NIKKAJI J711.800G; Comment: PrecursorMz=311.222784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=50 V Num Peaks: 1 183.04 999 NAME: 9-HpOTrE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 309.207134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CC=CC(OO)CCCCCCCC(O)=O INCHI: InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6?,14-11+ INCHIKEY: InChIKey=QXAITBQSYVNQDR-UHFFFAOYSA-N COLLISIONENERGY: 10 FORMULA: C18H30O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000262; CAS 111004-08-1; CAYMAN 45120; LIPIDBANK DFA8050; Comment: PrecursorMz=309.207134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=10 V Num Peaks: 26 153.013 5 165.12 2 170.8 2 171.164 38 185.13 126 193.12 4 197.146 23 209.2 28 211.04 4 211.2 2 223.04 2 223.44 2 227.28 1 229.194 80 231.28 2 247.142 53 249.12 2 273.162 80 274.88 1 275.192 53 275.46 4 289.135 16 291.14 999 291.84 3 292.08 2 309.142 302 NAME: 9-HpOTrE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 309.207134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CC=CC(OO)CCCCCCCC(O)=O INCHI: InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6?,14-11+ INCHIKEY: InChIKey=QXAITBQSYVNQDR-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C18H30O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000263; CAS 111004-08-1; CAYMAN 45120; LIPIDBANK DFA8050; Comment: PrecursorMz=309.207134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=15 V Num Peaks: 21 171.107 53 185.115 87 197.046 11 209.183 44 211.12 21 222.96 5 227.04 4 227.21 5 229.2 53 231.213 4 247.232 55 255.28 2 263.2 2 273.2 43 273.84 2 275.2 42 288.96 2 289.12 2 290.72 2 291.134 999 309.122 243 NAME: 9-HpOTrE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 309.207134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CC=CC(OO)CCCCCCCC(O)=O INCHI: InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6?,14-11+ INCHIKEY: InChIKey=QXAITBQSYVNQDR-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C18H30O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000264; CAS 111004-08-1; CAYMAN 45120; LIPIDBANK DFA8050; Comment: PrecursorMz=309.207134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=20 V Num Peaks: 24 125.08 15 149.12 10 171.144 54 184.24 4 185.04 225 193.12 6 197.072 31 209.12 96 211.2 12 222.99 25 223.2 25 227.12 92 229.147 79 231.223 10 247.128 65 255.12 10 263.12 12 273.141 96 275.156 42 277.2 8 289.04 10 291.144 999 309.156 221 309.6 8 NAME: 9-HpOTrE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 309.207134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CC=CC(OO)CCCCCCCC(O)=O INCHI: InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6?,14-11+ INCHIKEY: InChIKey=QXAITBQSYVNQDR-UHFFFAOYSA-N COLLISIONENERGY: 25 FORMULA: C18H30O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000265; CAS 111004-08-1; CAYMAN 45120; LIPIDBANK DFA8050; Comment: PrecursorMz=309.207134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=25 V Num Peaks: 27 119.12 21 124.94 31 125.2 21 152.08 42 167.04 31 171.08 562 171.36 31 179.12 21 185.062 510 185.36 31 191.12 31 197.063 208 197.28 52 209.2 593 211.1 83 217.2 42 223.04 31 227.196 853 229.216 52 247.154 333 265.12 31 273.13 73 275.04 156 290.88 52 291.118 999 309.04 291 309.28 156 NAME: 9-HpOTrE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 309.207134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CC=CC(OO)CCCCCCCC(O)=O INCHI: InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6?,14-11+ INCHIKEY: InChIKey=QXAITBQSYVNQDR-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C18H30O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000266; CAS 111004-08-1; CAYMAN 45120; LIPIDBANK DFA8050; Comment: PrecursorMz=309.207134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=30 V Num Peaks: 22 98.8 41 99.08 102 125.2 122 149.2 41 152 41 152.16 102 167.2 61 171.084 530 185.109 734 209.04 550 209.36 61 211.053 122 211.2 183 227.169 999 241.12 122 247.04 122 255.2 61 275.28 122 277.12 41 291.18 102 308.8 163 309.04 347 NAME: 9-HpOTrE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 309.207134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CC=CC(OO)CCCCCCCC(O)=O INCHI: InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6?,14-11+ INCHIKEY: InChIKey=QXAITBQSYVNQDR-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C18H30O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000267; CAS 111004-08-1; CAYMAN 45120; LIPIDBANK DFA8050; Comment: PrecursorMz=309.207134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=35 V Num Peaks: 14 96.72 143 153.04 107 166.8 71 171.1 321 185.11 321 208.88 143 209.04 500 209.36 250 211.12 107 223.2 107 227.189 999 241.24 107 275.12 214 308.833 285 NAME: 9-HpOTrE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 309.207134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CC=CC(OO)CCCCCCCC(O)=O INCHI: InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6?,14-11+ INCHIKEY: InChIKey=XERJKGMBORTKEO-VZUCSPMQSA-N COLLISIONENERGY: 40 FORMULA: C18H30O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000268; CAS 111004-08-1; CAYMAN 45120; LIPIDBANK DFA8050; Comment: PrecursorMz=309.207134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=40 V Num Peaks: 5 171.04 333 185.2 333 209.14 999 227.12 666 227.28 666 NAME: 9-HpOTrE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 309.207134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CC=CC(OO)CCCCCCCC(O)=O INCHI: InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6?,14-11+ INCHIKEY: InChIKey=XERJKGMBORTKEO-VZUCSPMQSA-N COLLISIONENERGY: 45 FORMULA: C18H30O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000269; CAS 111004-08-1; CAYMAN 45120; LIPIDBANK DFA8050; Comment: PrecursorMz=309.207134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=45 V Num Peaks: 1 209.2 999 NAME: 9-HpOTrE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 309.207134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CC=CC(OO)CCCCCCCC(O)=O INCHI: InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6?,14-11+ INCHIKEY: InChIKey=XERJKGMBORTKEO-VZUCSPMQSA-N COLLISIONENERGY: 50 FORMULA: C18H30O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000270; CAS 111004-08-1; CAYMAN 45120; LIPIDBANK DFA8050; Comment: PrecursorMz=309.207134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=50 V Num Peaks: 3 136.88 500 151.12 250 209.04 999 NAME: 9-KODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 293.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CC=CC(=O)CCCCCCCC(O)=O INCHI: InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6+,14-11+ INCHIKEY: InChIKey=XERJKGMBORTKEO-VZUCSPMQSA-N COLLISIONENERGY: 10 FORMULA: C18H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000271; CAS 54232-59-6; CAYMAN 38420; LIPIDBANK DFA8046; Comment: PrecursorMz=293.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=10 V Num Peaks: 11 221.205 9 222.418 1 236.16 25 237.2 2 237.8 1 292.4 1 293.157 999 293.915 8 294.209 5 294.58 2 294.92 1 NAME: 9-KODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 293.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CC=CC(=O)CCCCCCCC(O)=O INCHI: InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6+,14-11+ INCHIKEY: InChIKey=XERJKGMBORTKEO-VZUCSPMQSA-N COLLISIONENERGY: 15 FORMULA: C18H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000272; CAS 54232-59-6; CAYMAN 38420; LIPIDBANK DFA8046; Comment: PrecursorMz=293.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=15 V Num Peaks: 14 185.32 2 220.16 1 221.238 17 221.853 1 223.16 1 236.185 38 236.945 1 237.2 1 249.44 1 293.146 999 293.933 8 294.32 2 294.567 2 294.823 1 NAME: 9-KODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 293.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CC=CC(=O)CCCCCCCC(O)=O INCHI: InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6+,14-11+ INCHIKEY: InChIKey=XERJKGMBORTKEO-VZUCSPMQSA-N COLLISIONENERGY: 20 FORMULA: C18H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000273; CAS 54232-59-6; CAYMAN 38420; LIPIDBANK DFA8046; Comment: PrecursorMz=293.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=20 V Num Peaks: 25 185.159 11 185.52 1 186.456 1 186.8 1 193.251 2 197.128 1 197.36 1 220.212 5 221.211 38 221.96 2 222.247 2 222.8 1 224.016 1 236.186 48 236.94 1 237.402 2 237.68 2 249.261 4 275.2 2 292.665 2 293.154 999 293.92 4 294.24 2 294.48 4 294.623 4 NAME: 9-KODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 293.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CC=CC(=O)CCCCCCCC(O)=O INCHI: InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6+,14-11+ INCHIKEY: InChIKey=XERJKGMBORTKEO-VZUCSPMQSA-N COLLISIONENERGY: 25 FORMULA: C18H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000274; CAS 54232-59-6; CAYMAN 38420; LIPIDBANK DFA8046; Comment: PrecursorMz=293.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=25 V Num Peaks: 34 125.06 3 149.12 2 167.143 1 177.36 1 185.184 73 185.846 1 186.08 1 186.389 1 186.72 1 187.053 2 187.2 1 192.08 1 193.09 2 193.28 1 197.181 15 211.12 1 220.203 17 220.64 1 221.196 46 221.92 1 222.274 3 222.88 1 223.2 1 233.06 1 236.131 37 236.56 2 237.28 1 249.216 13 250.12 1 275.266 8 293.153 999 293.895 3 294.287 2 294.58 1 NAME: 9-KODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 293.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CC=CC(=O)CCCCCCCC(O)=O INCHI: InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6+,14-11+ INCHIKEY: InChIKey=XERJKGMBORTKEO-VZUCSPMQSA-N COLLISIONENERGY: 30 FORMULA: C18H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000275; CAS 54232-59-6; CAYMAN 38420; LIPIDBANK DFA8046; Comment: PrecursorMz=293.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=30 V Num Peaks: 55 96.88 1 97.06 1 113.04 1 123.12 1 125.104 10 141.21 4 149.143 9 151.12 1 163.04 1 164.24 1 165.04 1 167.12 5 167.28 1 177.08 2 185.13 185 185.74 2 186.103 10 186.4 8 186.543 8 186.947 1 187.56 1 187.84 1 192.088 4 192.4 1 193.169 9 195.187 2 197.126 42 198.4 1 198.56 2 209.187 4 211.12 2 213.28 1 220.142 38 220.56 1 221.177 83 221.84 2 222.5 1 222.823 1 223.04 1 223.947 1 231.232 2 236.112 43 237.12 1 237.427 1 247.28 1 249.209 35 249.6 1 250 3 250.32 1 275.231 12 275.76 1 293.144 999 293.84 3 294 1 294.4 1 NAME: 9-KODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 293.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CC=CC(=O)CCCCCCCC(O)=O INCHI: InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6+,14-11+ INCHIKEY: InChIKey=XERJKGMBORTKEO-VZUCSPMQSA-N COLLISIONENERGY: 35 FORMULA: C18H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000276; CAS 54232-59-6; CAYMAN 38420; LIPIDBANK DFA8046; Comment: PrecursorMz=293.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=35 V Num Peaks: 46 96.72 3 97.032 15 121.12 1 122.96 3 123.147 6 124.64 7 125.094 41 141.132 7 141.36 2 149.097 30 149.48 1 151.07 7 165.12 3 167.14 14 170.96 1 177.12 9 177.28 2 185.092 358 185.76 2 192.069 30 192.4 1 193.12 22 195.2 4 197.103 107 205.12 5 209.12 5 217.12 1 218 3 218.16 5 219.04 3 220.129 207 220.64 2 221.128 317 221.57 3 221.92 4 222.263 2 223.216 4 231.12 8 236.045 82 249.193 46 251.04 1 257.25 6 275.166 27 275.44 5 293.14 999 293.707 2 NAME: 9-KODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 293.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CC=CC(=O)CCCCCCCC(O)=O INCHI: InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6+,14-11+ INCHIKEY: InChIKey=XERJKGMBORTKEO-VZUCSPMQSA-N COLLISIONENERGY: 40 FORMULA: C18H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000277; CAS 54232-59-6; CAYMAN 38420; LIPIDBANK DFA8046; Comment: PrecursorMz=293.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=40 V Num Peaks: 31 95.04 4 96.968 37 121.12 9 122.992 22 123.2 13 125.04 32 125.2 11 149.12 26 151.04 13 167.12 15 177.098 63 178 4 185.095 352 185.52 9 192.088 154 193.167 32 197.138 112 205.109 58 205.28 6 216.96 6 217.92 24 220.109 707 220.46 13 221.105 999 221.6 11 221.92 6 236.044 58 249.187 17 249.36 22 275.28 4 293.13 430 NAME: 9-KODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 293.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CC=CC(=O)CCCCCCCC(O)=O INCHI: InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6+,14-11+ INCHIKEY: InChIKey=XERJKGMBORTKEO-VZUCSPMQSA-N COLLISIONENERGY: 45 FORMULA: C18H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000278; CAS 54232-59-6; CAYMAN 38420; LIPIDBANK DFA8046; Comment: PrecursorMz=293.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=45 V Num Peaks: 23 96.98 39 123.12 10 125.04 15 125.2 10 148 33 148.16 10 149.08 21 163.12 5 164.02 8 167.2 5 177.077 111 185.12 75 190 10 192.074 98 193.12 26 197.051 28 205.116 252 205.44 13 218.096 10 220.113 842 221.111 999 236.16 8 293.04 10 NAME: 9-KODE; LC-ESI-QIT; MS2; CE PRECURSORMZ: 293.212214 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CC=CC(=O)CCCCCCCC(O)=O INCHI: InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6+,14-11+ INCHIKEY: InChIKey=XERJKGMBORTKEO-VZUCSPMQSA-N COLLISIONENERGY: 50 FORMULA: C18H30O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000279; CAS 54232-59-6; CAYMAN 38420; LIPIDBANK DFA8046; Comment: PrecursorMz=293.212214, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=50 V Num Peaks: 13 96.8 34 97.032 86 148.044 131 164.08 57 177.016 234 190.24 23 192.16 51 205.076 793 217.12 46 220.118 999 221.149 868 221.44 40 221.84 11 NAME: LTB4; LC-ESI-QIT; MS2; CE PRECURSORMZ: 335.222784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC([H])(O)C=CC=CC=CC([H])(O)CCCC(O)=O INCHI: InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 INCHIKEY: InChIKey=XERJKGMBORTKEO-VZUCSPMQSA-N COLLISIONENERGY: 20 FORMULA: C20H32O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000280; CAS 71160-24-2; CAYMAN 20110; CHEBI 15647; KEGG C02165; LIPIDBANK XPR3101; NIKKAJI J240.041C; PUBCHEM 5240; Comment: PrecursorMz=335.222784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=20 V Num Peaks: 93 108.984 9 111.12 1 123.12 5 129.04 5 135.04 2 137.28 1 149.2 1 150.72 1 151.257 33 152.32 2 152.72 3 152.96 1 153.233 2 153.5 1 154.48 1 155.2 2 155.52 1 159.2 1 159.44 1 161.128 6 161.343 8 163.2 1 163.469 3 164.64 1 165.04 1 175.453 1 177.31 26 177.76 1 178.08 2 179.04 4 179.292 2 179.76 1 180.56 1 181.263 14 181.68 1 182.4 1 185.44 1 187.36 1 194.24 1 194.554 5 195.274 386 196.157 34 196.375 23 196.643 21 196.937 2 197.26 5 197.52 3 197.771 1 198.216 3 198.587 1 198.72 1 199.04 1 200.32 1 200.92 1 201.2 1 203.317 28 204.24 1 204.56 1 205.253 10 205.827 1 206.28 4 206.48 1 206.64 1 206.84 1 207.76 1 239.2 1 239.36 2 245.12 1 245.44 4 245.68 1 255.443 16 256.08 1 256.4 1 257.24 1 273.46 49 274.053 3 274.4 1 274.96 1 291.52 1 299.459 15 299.84 1 300.72 1 317.413 259 318.112 7 318.465 4 318.773 3 318.96 1 319.12 1 334.5 1 335.167 999 335.956 7 336.6 1 337.2 1 NAME: LTB4; LC-ESI-QIT; MS2; CE PRECURSORMZ: 335.222784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC([H])(O)C=CC=CC=CC([H])(O)CCCC(O)=O INCHI: InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 INCHIKEY: InChIKey=XERJKGMBORTKEO-VZUCSPMQSA-N COLLISIONENERGY: 25 FORMULA: C20H32O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000281; CAS 71160-24-2; CAYMAN 20110; CHEBI 15647; KEGG C02165; LIPIDBANK XPR3101; NIKKAJI J240.041C; PUBCHEM 5240; Comment: PrecursorMz=335.222784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=25 V Num Peaks: 133 71.04 1 93.092 6 94.96 3 107.04 1 108.752 1 109.108 20 110.56 1 110.987 7 112.96 1 114.88 1 120.96 2 123.078 24 129.062 31 133.04 3 133.36 1 135.157 8 136.54 1 136.78 1 137.072 1 137.44 1 139.17 1 140.96 1 141.136 2 144.8 1 147.167 2 147.52 1 149.04 1 149.28 1 150.64 1 151.191 105 151.76 2 152.351 10 153.31 14 153.78 1 154.48 1 155.169 12 155.44 2 156 1 159.267 12 160.08 1 161.181 33 161.84 1 162.423 1 162.62 1 163.217 11 163.52 1 165 1 166.96 10 170.08 1 170.88 1 174.96 1 175.304 8 176.4 1 177.218 62 177.6 2 177.82 1 178.113 6 178.45 2 178.79 2 179.148 21 180 1 180.32 1 181.204 54 182.24 3 182.72 1 183.44 1 186.8 1 187.04 6 187.2 2 189.14 1 189.36 1 194.32 1 194.648 2 195.165 851 195.786 38 196.054 45 196.542 13 197.052 10 197.36 3 197.503 5 197.88 4 198.32 1 198.8 1 199.2 1 202.08 1 203.279 85 203.92 1 204.16 1 204.32 1 204.46 2 205.194 32 205.92 2 206.18 2 207.02 1 207.2 1 207.44 1 215.84 1 217.28 1 219.064 4 219.36 4 223.04 1 223.28 2 227.36 1 229.04 1 229.2 1 231.216 5 239.188 6 239.44 1 239.84 1 243.28 1 245.267 46 246.08 1 255.236 33 256.16 1 256.48 1 257.28 12 271.463 1 273.256 155 273.951 2 274.311 3 274.59 1 274.8 1 275.347 7 291.28 7 299.263 49 299.96 2 301.24 1 317.246 539 317.97 6 318.32 2 318.56 3 335.144 999 335.84 2 NAME: LTB4; LC-ESI-QIT; MS2; CE PRECURSORMZ: 335.222784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC([H])(O)C=CC=CC=CC([H])(O)CCCC(O)=O INCHI: InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 INCHIKEY: InChIKey=WYEHFWKAOXOVJD-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C20H32O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000282; CAS 71160-24-2; CAYMAN 20110; CHEBI 15647; KEGG C02165; LIPIDBANK XPR3101; NIKKAJI J240.041C; PUBCHEM 5240; Comment: PrecursorMz=335.222784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=30 V Num Peaks: 90 55.52 6 56.88 2 57.12 3 70.64 2 70.96 16 81.04 3 83.2 2 88.96 2 92.56 2 92.9 17 93.12 28 94.96 2 95.12 6 105.04 2 107.12 11 108.44 3 109.059 53 110.32 2 111.101 31 114.96 3 118.88 2 121.2 3 123.062 64 123.28 6 127.92 2 129.072 113 131.2 3 133.04 17 135.12 10 136.8 2 136.96 5 141.04 4 143.12 3 147.12 2 149.28 6 150.72 2 151.139 273 153.106 26 155.083 26 159.13 39 160.88 11 161.144 74 163.115 31 165.04 5 166.96 3 167.2 6 174.96 4 175.167 17 176.8 11 177.11 117 179.102 56 180.72 2 181.12 113 187.176 9 187.36 6 188.88 2 189.2 2 193.12 3 195.092 999 195.488 5 195.76 4 201.28 2 203.176 218 205.063 64 217.12 5 219.11 7 219.28 2 223.063 6 225.04 5 225.2 4 227.149 11 229.04 5 229.36 2 230.98 2 231.12 7 239.2 4 239.44 2 245.169 119 255.169 68 257.172 38 263.12 2 271.2 3 273.2 263 275.12 2 281.2 2 291.2 11 299.131 79 317.146 470 317.6 3 335.134 406 NAME: LTB4; LC-ESI-QIT; MS2; CE PRECURSORMZ: 335.222784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC([H])(O)C=CC=CC=CC([H])(O)CCCC(O)=O INCHI: InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 INCHIKEY: InChIKey=WYEHFWKAOXOVJD-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C20H32O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000283; CAS 71160-24-2; CAYMAN 20110; CHEBI 15647; KEGG C02165; LIPIDBANK XPR3101; NIKKAJI J240.041C; PUBCHEM 5240; Comment: PrecursorMz=335.222784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=35 V Num Peaks: 55 57.2 23 66 15 70.869 150 83.04 15 92.992 240 105.12 23 105.28 30 107.143 38 109.113 383 111.016 195 118.96 23 119.12 23 122.88 38 123.125 218 128.56 23 129.013 413 131.12 23 133.02 23 135.04 38 145.04 15 147.2 23 148.96 23 149.2 23 151.062 699 153.04 23 153.28 30 155.04 75 158.96 38 161.116 383 163.18 128 175.104 113 177.029 278 179.04 60 179.28 30 181.046 503 187.08 113 189.12 38 195.071 999 203.141 796 204.96 98 205.12 30 219.16 30 223.04 15 229.12 15 231.12 15 244.88 15 245.2 263 255.074 135 255.28 15 257.16 60 272.88 30 273.185 323 299.12 255 317.149 406 335.178 263 NAME: LTB4; LC-ESI-QIT; MS2; CE PRECURSORMZ: 335.222784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC([H])(O)C=CC=CC=CC([H])(O)CCCC(O)=O INCHI: InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 INCHIKEY: InChIKey=WYEHFWKAOXOVJD-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C20H32O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000284; CAS 71160-24-2; CAYMAN 20110; CHEBI 15647; KEGG C02165; LIPIDBANK XPR3101; NIKKAJI J240.041C; PUBCHEM 5240; Comment: PrecursorMz=335.222784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=40 V Num Peaks: 26 70.64 64 70.96 64 71.28 43 93.12 106 95.04 106 109.063 128 111.12 213 121.12 276 122.94 170 123.12 85 128.96 191 129.12 128 151.04 234 151.28 149 159.04 128 161.04 128 161.28 85 163.12 106 177.06 340 181.008 319 195.068 489 201.12 43 203.12 999 229.12 43 245.2 404 273.1 64 NAME: LTB4; LC-ESI-QIT; MS2; CE PRECURSORMZ: 335.222784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC([H])(O)C=CC=CC=CC([H])(O)CCCC(O)=O INCHI: InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 INCHIKEY: InChIKey=WYEHFWKAOXOVJD-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C20H32O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000285; CAS 71160-24-2; CAYMAN 20110; CHEBI 15647; KEGG C02165; LIPIDBANK XPR3101; NIKKAJI J240.041C; PUBCHEM 5240; Comment: PrecursorMz=335.222784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=45 V Num Peaks: 16 70.96 500 93.2 166 95.12 250 107.04 333 108.96 999 110.96 250 129.12 166 135.12 333 150.96 250 151.12 333 153.28 250 161.12 833 180.96 416 187.12 250 195.04 250 203.2 916 NAME: LTB4; LC-ESI-QIT; MS2; CE PRECURSORMZ: 335.222784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC([H])(O)C=CC=CC=CC([H])(O)CCCC(O)=O INCHI: InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 INCHIKEY: InChIKey=WYEHFWKAOXOVJD-UHFFFAOYSA-N COLLISIONENERGY: 50 FORMULA: C20H32O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000286; CAS 71160-24-2; CAYMAN 20110; CHEBI 15647; KEGG C02165; LIPIDBANK XPR3101; NIKKAJI J240.041C; PUBCHEM 5240; Comment: PrecursorMz=335.222784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=50 V Num Peaks: 19 69.04 118 70.8 176 71 294 92.989 999 93.2 235 94.96 235 107.04 353 109.2 353 110.96 176 119.08 411 123.2 176 128.96 235 129.12 118 129.28 118 133 353 155.12 176 161.2 294 181.1 176 203.24 118 NAME: LTB4; LC-ESI-QIT; MS2; CE PRECURSORMZ: 335.222784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC([H])(O)C=CC=CC=CC([H])(O)CCCC(O)=O INCHI: InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 INCHIKEY: InChIKey=WYEHFWKAOXOVJD-UHFFFAOYSA-N COLLISIONENERGY: 55 FORMULA: C20H32O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000287; CAS 71160-24-2; CAYMAN 20110; CHEBI 15647; KEGG C02165; LIPIDBANK XPR3101; NIKKAJI J240.041C; PUBCHEM 5240; Comment: PrecursorMz=335.222784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=55 V Num Peaks: 18 55.44 160 55.92 120 56.72 160 70.853 440 93.093 999 94.96 440 95.107 440 106.88 120 107.04 360 108.96 480 109.12 160 111.12 320 120.96 160 123.04 160 129.027 240 133.04 160 143.28 80 159.12 120 NAME: LTB4; LC-ESI-QIT; MS2; CE PRECURSORMZ: 335.222784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC([H])(O)C=CC=CC=CC([H])(O)CCCC(O)=O INCHI: InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 INCHIKEY: InChIKey=WYEHFWKAOXOVJD-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C20H32O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000288; CAS 71160-24-2; CAYMAN 20110; CHEBI 15647; KEGG C02165; LIPIDBANK XPR3101; NIKKAJI J240.041C; PUBCHEM 5240; Comment: PrecursorMz=335.222784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=60 V Num Peaks: 21 56.96 61 57.12 121 70.94 424 90.96 91 91.84 61 93.12 999 95.04 121 95.2 121 106.96 394 107.12 121 107.6 91 109.088 787 110.88 121 111.12 242 115.04 61 121.04 151 123.04 61 128.96 61 133.04 61 159.06 91 186.96 91 NAME: LTB4_20-Hydroxy; LC-ESI-QIT; MS2; CE PRECURSORMZ: 351.217694 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OCCCCCC=CCC(O)C=CC=CC=CC(O)CCCC(O)=O INCHI: InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1 INCHIKEY: InChIKey=WYEHFWKAOXOVJD-UHFFFAOYSA-N COLLISIONENERGY: 10 FORMULA: C20H32O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000289; CAS 79516-82-8; CAYMAN 20190; LIPIDBANK XPR3120; NIKKAJI J381.079H; Comment: PrecursorMz=351.217694, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=10 V Num Peaks: 3 195.12 1 333.173 7 351.116 999 NAME: LTB4_20-Hydroxy; LC-ESI-QIT; MS2; CE PRECURSORMZ: 351.217694 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OCCCCCC=CCC(O)C=CC=CC=CC(O)CCCC(O)=O INCHI: InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1 INCHIKEY: InChIKey=WYEHFWKAOXOVJD-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C20H32O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000290; CAS 79516-82-8; CAYMAN 20190; LIPIDBANK XPR3120; NIKKAJI J381.079H; Comment: PrecursorMz=351.217694, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=15 V Num Peaks: 6 194.96 3 195.12 3 333.18 26 351.121 999 352 1 352.88 1 NAME: LTB4_20-Hydroxy; LC-ESI-QIT; MS2; CE PRECURSORMZ: 351.217694 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OCCCCCC=CCC(O)C=CC=CC=CC(O)CCCC(O)=O INCHI: InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1 INCHIKEY: InChIKey=WYEHFWKAOXOVJD-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C20H32O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000291; CAS 79516-82-8; CAYMAN 20190; LIPIDBANK XPR3120; NIKKAJI J381.079H; Comment: PrecursorMz=351.217694, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=20 V Num Peaks: 12 151.04 2 161.2 1 181.2 1 195.106 59 217.28 1 289.152 6 291.12 1 315.14 5 315.44 1 333.175 97 351.12 999 351.693 2 NAME: LTB4_20-Hydroxy; LC-ESI-QIT; MS2; CE PRECURSORMZ: 351.217694 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OCCCCCC=CCC(O)C=CC=CC=CC(O)CCCC(O)=O INCHI: InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1 INCHIKEY: InChIKey=WYEHFWKAOXOVJD-UHFFFAOYSA-N COLLISIONENERGY: 25 FORMULA: C20H32O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000292; CAS 79516-82-8; CAYMAN 20190; LIPIDBANK XPR3120; NIKKAJI J381.079H; Comment: PrecursorMz=351.217694, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=25 V Num Peaks: 27 106.96 6 123.013 4 150.8 2 151.145 18 161.16 14 177.068 16 181.149 3 189.12 2 195.073 220 205.12 4 217.28 1 219.12 4 235.12 2 255.12 2 261.2 15 271.12 3 273.12 2 283.12 2 289.12 23 297.1 2 303.12 2 315.147 20 315.36 3 333.124 259 333.6 3 351.125 999 352.08 1 NAME: LTB4_20-Hydroxy; LC-ESI-QIT; MS2; CE PRECURSORMZ: 351.217694 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OCCCCCC=CCC(O)C=CC=CC=CC(O)CCCC(O)=O INCHI: InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1 INCHIKEY: InChIKey=WYEHFWKAOXOVJD-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C20H32O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000293; CAS 79516-82-8; CAYMAN 20190; LIPIDBANK XPR3120; NIKKAJI J381.079H; Comment: PrecursorMz=351.217694, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=30 V Num Peaks: 26 93.04 6 109.04 11 114.96 6 129.04 11 151.151 110 161.051 65 176.989 42 177.28 11 179.04 28 181.04 25 189.12 20 195.077 999 205.12 34 219.063 20 219.28 6 261.156 45 271.28 14 273.1 11 283.36 6 289.2 23 315.127 76 315.28 23 333.132 559 333.49 14 351.126 993 351.68 6 NAME: LTB4_20-Hydroxy; LC-ESI-QIT; MS2; CE PRECURSORMZ: 351.217694 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OCCCCCC=CCC(O)C=CC=CC=CC(O)CCCC(O)=O INCHI: InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1 INCHIKEY: InChIKey=WYEHFWKAOXOVJD-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C20H32O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000294; CAS 79516-82-8; CAYMAN 20190; LIPIDBANK XPR3120; NIKKAJI J381.079H; Comment: PrecursorMz=351.217694, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=35 V Num Peaks: 23 71.04 61 92.96 61 108.88 102 110.96 61 123.04 82 129.04 163 151.12 204 155.12 61 159.04 41 161.12 122 177.15 183 181.04 347 195.092 999 205.04 102 217.2 61 218.88 143 231.04 82 261.12 204 271.28 61 289.12 61 289.28 41 333.12 652 351.152 591 NAME: LTB4_20-Hydroxy; LC-ESI-QIT; MS2; CE PRECURSORMZ: 351.217694 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OCCCCCC=CCC(O)C=CC=CC=CC(O)CCCC(O)=O INCHI: InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1 INCHIKEY: InChIKey=WYEHFWKAOXOVJD-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C20H32O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000295; CAS 79516-82-8; CAYMAN 20190; LIPIDBANK XPR3120; NIKKAJI J381.079H; Comment: PrecursorMz=351.217694, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=40 V Num Peaks: 12 109.04 624 111.04 375 123.12 500 129.04 250 129.2 250 151.04 749 161.04 999 179.04 375 180.9 749 195.1 749 219.04 624 273.2 250 NAME: LTB4_20-Hydroxy; LC-ESI-QIT; MS2; CE PRECURSORMZ: 351.217694 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OCCCCCC=CCC(O)C=CC=CC=CC(O)CCCC(O)=O INCHI: InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1 INCHIKEY: InChIKey=IRCMYGHHKLLGHV-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C20H32O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000296; CAS 79516-82-8; CAYMAN 20190; LIPIDBANK XPR3120; NIKKAJI J381.079H; Comment: PrecursorMz=351.217694, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=45 V Num Peaks: 7 109.12 999 123.04 285 129.04 285 161.12 714 163.2 285 181.12 285 189.04 571 NAME: LTB4_20-Hydroxy; LC-ESI-QIT; MS2; CE PRECURSORMZ: 351.217694 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OCCCCCC=CCC(O)C=CC=CC=CC(O)CCCC(O)=O INCHI: InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1 INCHIKEY: InChIKey=IRCMYGHHKLLGHV-UHFFFAOYNA-N COLLISIONENERGY: 50 FORMULA: C20H32O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000297; CAS 79516-82-8; CAYMAN 20190; LIPIDBANK XPR3120; NIKKAJI J381.079H; Comment: PrecursorMz=351.217694, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=50 V Num Peaks: 4 70.96 500 109.04 999 109.28 999 151.2 500 NAME: LTB5; LC-ESI-QIT; MS2; CE PRECURSORMZ: 333.207134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC(O)C=CC=CC=CC(O)CCCC(O)=O INCHI: InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h3-4,6-11,14-15,18-19,21-22H,2,5,12-13,16-17H2,1H3,(H,23,24)/b4-3-,8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 INCHIKEY: InChIKey=IRCMYGHHKLLGHV-UHFFFAOYNA-N COLLISIONENERGY: 10 FORMULA: C20H30O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000298; CAS 88763-92-2; LIPIDBANK XPR4102; NIKKAJI J373.697K; Comment: PrecursorMz=333.207134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=10 V Num Peaks: 19 153.04 1 155.12 1 161.167 2 167.2 1 175.12 1 181.04 1 195.177 25 196.08 1 201.215 4 205.04 1 243.04 1 243.36 1 253.324 3 271.243 19 297.153 5 297.44 1 315.249 36 333.116 999 334 1 NAME: LTB5; LC-ESI-QIT; MS2; CE PRECURSORMZ: 333.207134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC(O)C=CC=CC=CC(O)CCCC(O)=O INCHI: InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h3-4,6-11,14-15,18-19,21-22H,2,5,12-13,16-17H2,1H3,(H,23,24)/b4-3-,8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 INCHIKEY: InChIKey=IRCMYGHHKLLGHV-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C20H30O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000299; CAS 88763-92-2; LIPIDBANK XPR4102; NIKKAJI J373.697K; Comment: PrecursorMz=333.207134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=15 V Num Peaks: 27 147.12 1 151.12 1 151.36 1 155.2 1 177.12 1 179.12 1 180.96 1 181.227 1 181.36 1 195.142 43 201.333 6 204.8 1 205.19 1 223.28 1 237.28 1 243.2 1 253.262 3 271.287 18 297.148 4 297.44 1 297.92 1 315.184 54 316.03 1 316.4 1 333.119 999 333.863 1 334.24 1 NAME: LTB5; LC-ESI-QIT; MS2; CE PRECURSORMZ: 333.207134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC(O)C=CC=CC=CC(O)CCCC(O)=O INCHI: InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h3-4,6-11,14-15,18-19,21-22H,2,5,12-13,16-17H2,1H3,(H,23,24)/b4-3-,8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 INCHIKEY: InChIKey=IRCMYGHHKLLGHV-UHFFFAOYNA-N COLLISIONENERGY: 20 FORMULA: C20H30O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000300; CAS 88763-92-2; LIPIDBANK XPR4102; NIKKAJI J373.697K; Comment: PrecursorMz=333.207134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=20 V Num Peaks: 33 111.04 1 122.96 1 123.2 3 129.06 3 150.96 3 151.144 7 155.093 1 160.8 2 161.074 12 163.04 1 167.12 1 173.2 1 177.12 12 179.12 3 181.085 10 195.123 200 195.76 2 201.2 13 201.52 1 205.186 14 217.2 1 237.2 1 243.25 2 253.2 8 255.12 1 261.12 1 271.179 39 271.76 1 289.2 1 297.145 7 315.185 138 333.125 999 334 1 NAME: LTB5; LC-ESI-QIT; MS2; CE PRECURSORMZ: 333.207134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC(O)C=CC=CC=CC(O)CCCC(O)=O INCHI: InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h3-4,6-11,14-15,18-19,21-22H,2,5,12-13,16-17H2,1H3,(H,23,24)/b4-3-,8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 INCHIKEY: InChIKey=IRCMYGHHKLLGHV-UHFFFAOYNA-N COLLISIONENERGY: 25 FORMULA: C20H30O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000301; CAS 88763-92-2; LIPIDBANK XPR4102; NIKKAJI J373.697K; Comment: PrecursorMz=333.207134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=25 V Num Peaks: 41 109.12 16 111.093 6 123.12 5 128.96 22 147.12 3 149.04 5 151.12 85 155.04 10 158.96 12 159.2 6 161.068 64 165.143 6 167.04 3 173.04 10 176.8 3 177.04 53 179.073 35 181.049 50 187.12 4 191.2 5 195.072 820 195.52 2 201.138 53 203.12 3 205.011 60 207.2 3 217.04 3 220 8 220.16 3 223.04 3 237.12 3 243.177 19 253.12 29 255.04 4 261.12 4 271.192 123 289.04 2 297.04 12 297.44 6 315.119 329 333.113 999 NAME: LTB5; LC-ESI-QIT; MS2; CE PRECURSORMZ: 333.207134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC(O)C=CC=CC=CC(O)CCCC(O)=O INCHI: InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h3-4,6-11,14-15,18-19,21-22H,2,5,12-13,16-17H2,1H3,(H,23,24)/b4-3-,8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 INCHIKEY: InChIKey=IRCMYGHHKLLGHV-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C20H30O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000302; CAS 88763-92-2; LIPIDBANK XPR4102; NIKKAJI J373.697K; Comment: PrecursorMz=333.207134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=30 V Num Peaks: 36 70.32 16 93.04 16 106.98 16 109.04 79 111.08 13 118.96 10 122.96 69 129.015 88 133.04 7 141.04 10 147.16 10 151.11 213 155.12 20 159.12 10 161.143 236 163.12 23 173.084 69 173.44 10 175.12 7 176.967 62 177.12 62 179.12 52 181.068 151 185.04 10 189.04 7 195.09 999 195.44 13 201.142 118 205.107 43 217.12 10 243.2 33 253.12 26 271.154 138 297.067 59 315.118 233 333.153 344 NAME: LTB5; LC-ESI-QIT; MS2; CE PRECURSORMZ: 333.207134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC(O)C=CC=CC=CC(O)CCCC(O)=O INCHI: InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h3-4,6-11,14-15,18-19,21-22H,2,5,12-13,16-17H2,1H3,(H,23,24)/b4-3-,8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 INCHIKEY: InChIKey=IRCMYGHHKLLGHV-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C20H30O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000303; CAS 88763-92-2; LIPIDBANK XPR4102; NIKKAJI J373.697K; Comment: PrecursorMz=333.207134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=35 V Num Peaks: 31 70.88 34 71.12 52 93.04 52 107.04 52 108.96 224 110.96 52 118.96 34 123.12 310 128.993 293 132.96 34 135.04 52 147.12 103 151.109 500 154.96 69 155.2 34 159.01 155 161.05 517 172.96 52 173.2 69 177.04 86 179.12 69 181.12 396 195.04 999 201.04 103 201.2 172 205.063 69 243.147 69 271.16 69 297.08 69 315.067 310 332.98 224 NAME: LTB5; LC-ESI-QIT; MS2; CE PRECURSORMZ: 333.207134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC(O)C=CC=CC=CC(O)CCCC(O)=O INCHI: InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h3-4,6-11,14-15,18-19,21-22H,2,5,12-13,16-17H2,1H3,(H,23,24)/b4-3-,8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 INCHIKEY: InChIKey=IRCMYGHHKLLGHV-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C20H30O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000304; CAS 88763-92-2; LIPIDBANK XPR4102; NIKKAJI J373.697K; Comment: PrecursorMz=333.207134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=40 V Num Peaks: 20 93 318 107.12 91 109.04 363 111.04 409 123.12 817 128.88 182 129.08 136 135.04 91 137.16 272 146.96 91 151.08 999 159.04 182 161.048 727 173.12 136 176.88 91 178.96 91 180.88 91 181.12 318 195.12 136 201.44 136 NAME: LTB5; LC-ESI-QIT; MS2; CE PRECURSORMZ: 333.207134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC(O)C=CC=CC=CC(O)CCCC(O)=O INCHI: InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h3-4,6-11,14-15,18-19,21-22H,2,5,12-13,16-17H2,1H3,(H,23,24)/b4-3-,8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 INCHIKEY: InChIKey=IRCMYGHHKLLGHV-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C20H30O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000305; CAS 88763-92-2; LIPIDBANK XPR4102; NIKKAJI J373.697K; Comment: PrecursorMz=333.207134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=45 V Num Peaks: 11 70.88 272 81.12 182 93.04 454 95.04 182 104.96 272 109.096 999 110.96 363 123.04 454 144.96 182 161.13 636 180.88 454 NAME: LTB5; LC-ESI-QIT; MS2; CE PRECURSORMZ: 333.207134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC(O)C=CC=CC=CC(O)CCCC(O)=O INCHI: InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h3-4,6-11,14-15,18-19,21-22H,2,5,12-13,16-17H2,1H3,(H,23,24)/b4-3-,8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 INCHIKEY: InChIKey=IRCMYGHHKLLGHV-UHFFFAOYNA-N COLLISIONENERGY: 50 FORMULA: C20H30O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000306; CAS 88763-92-2; LIPIDBANK XPR4102; NIKKAJI J373.697K; Comment: PrecursorMz=333.207134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=50 V Num Peaks: 8 57.04 250 70.98 999 92.64 874 108.96 500 114.96 250 129.12 500 159.04 500 161.04 250 NAME: LTC4; LC-ESI-QIT; MS2; CE PRECURSORMZ: 624.296024 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(NCC(O)=O)(=O)C(NC(=O)CCC([H])(N)C(O)=O)(CSC([H])(C=CC=CC=CCC=CCCCCC)C([H])(O)CCCC(O)=O)[H] INCHI: InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1 INCHIKEY: InChIKey=IRCMYGHHKLLGHV-UHFFFAOYNA-N COLLISIONENERGY: 10 FORMULA: C30H47N3O9S RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000307; CAS 72025-60-6; CAYMAN 20210; CHEBI 16978; KEGG C02166; LIPIDBANK XPR3201; NIKKAJI J263.860F; PUBCHEM 5241; Comment: PrecursorMz=624.296024, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=10 V Num Peaks: 1 624.27 999 NAME: LTC4; LC-ESI-QIT; MS2; CE PRECURSORMZ: 624.296024 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(NCC(O)=O)(=O)C(NC(=O)CCC([H])(N)C(O)=O)(CSC([H])(C=CC=CC=CCC=CCCCCC)C([H])(O)CCCC(O)=O)[H] INCHI: InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1 INCHIKEY: InChIKey=IRCMYGHHKLLGHV-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C30H47N3O9S RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000308; CAS 72025-60-6; CAYMAN 20210; CHEBI 16978; KEGG C02166; LIPIDBANK XPR3201; NIKKAJI J263.860F; PUBCHEM 5241; Comment: PrecursorMz=624.296024, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=15 V Num Peaks: 3 564.24 2 606.16 2 624.291 999 NAME: LTC4; LC-ESI-QIT; MS2; CE PRECURSORMZ: 624.296024 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(NCC(O)=O)(=O)C(NC(=O)CCC([H])(N)C(O)=O)(CSC([H])(C=CC=CC=CCC=CCCCCC)C([H])(O)CCCC(O)=O)[H] INCHI: InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1 INCHIKEY: InChIKey=IRCMYGHHKLLGHV-UHFFFAOYNA-N COLLISIONENERGY: 20 FORMULA: C30H47N3O9S RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000309; CAS 72025-60-6; CAYMAN 20210; CHEBI 16978; KEGG C02166; LIPIDBANK XPR3201; NIKKAJI J263.860F; PUBCHEM 5241; Comment: PrecursorMz=624.296024, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=20 V Num Peaks: 5 495.2 4 495.44 2 606.25 7 606.48 10 624.265 999 NAME: LTC4; LC-ESI-QIT; MS2; CE PRECURSORMZ: 624.296024 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(NCC(O)=O)(=O)C(NC(=O)CCC([H])(N)C(O)=O)(CSC([H])(C=CC=CC=CCC=CCCCCC)C([H])(O)CCCC(O)=O)[H] INCHI: InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1 INCHIKEY: InChIKey=CXWYCAYNZXSHTF-UHFFFAOYSA-N COLLISIONENERGY: 25 FORMULA: C30H47N3O9S RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000310; CAS 72025-60-6; CAYMAN 20210; CHEBI 16978; KEGG C02166; LIPIDBANK XPR3201; NIKKAJI J263.860F; PUBCHEM 5241; Comment: PrecursorMz=624.296024, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=25 V Num Peaks: 6 254.06 5 490.24 2 495.093 8 508.24 4 606.332 52 624.311 999 NAME: LTC4; LC-ESI-QIT; MS2; CE PRECURSORMZ: 624.296024 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(NCC(O)=O)(=O)C(NC(=O)CCC([H])(N)C(O)=O)(CSC([H])(C=CC=CC=CCC=CCCCCC)C([H])(O)CCCC(O)=O)[H] INCHI: InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1 INCHIKEY: InChIKey=CXWYCAYNZXSHTF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C30H47N3O9S RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000311; CAS 72025-60-6; CAYMAN 20210; CHEBI 16978; KEGG C02166; LIPIDBANK XPR3201; NIKKAJI J263.860F; PUBCHEM 5241; Comment: PrecursorMz=624.296024, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=30 V Num Peaks: 7 272.046 30 305.92 6 495.2 9 508.272 36 606.16 32 606.341 21 624.315 999 NAME: LTC4; LC-ESI-QIT; MS2; CE PRECURSORMZ: 624.296024 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(NCC(O)=O)(=O)C(NC(=O)CCC([H])(N)C(O)=O)(CSC([H])(C=CC=CC=CCC=CCCCCC)C([H])(O)CCCC(O)=O)[H] INCHI: InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1 INCHIKEY: InChIKey=CXWYCAYNZXSHTF-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C30H47N3O9S RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000312; CAS 72025-60-6; CAYMAN 20210; CHEBI 16978; KEGG C02166; LIPIDBANK XPR3201; NIKKAJI J263.860F; PUBCHEM 5241; Comment: PrecursorMz=624.296024, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=35 V Num Peaks: 16 179 109 210.08 40 235.92 11 254 155 254.24 23 271.92 80 272.08 92 477.2 29 495.28 40 508.27 103 547.2 17 588.08 11 588.4 29 606.295 201 606.56 29 624.274 999 NAME: LTC4; LC-ESI-QIT; MS2; CE PRECURSORMZ: 624.296024 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(NCC(O)=O)(=O)C(NC(=O)CCC([H])(N)C(O)=O)(CSC([H])(C=CC=CC=CCC=CCCCCC)C([H])(O)CCCC(O)=O)[H] INCHI: InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1 INCHIKEY: InChIKey=CXWYCAYNZXSHTF-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C30H47N3O9S RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000313; CAS 72025-60-6; CAYMAN 20210; CHEBI 16978; KEGG C02166; LIPIDBANK XPR3201; NIKKAJI J263.860F; PUBCHEM 5241; Comment: PrecursorMz=624.296024, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=40 V Num Peaks: 15 143.12 214 167.067 285 179.027 500 210 999 254.08 928 272 785 272.24 357 333.2 285 477.2 285 508.16 856 508.4 357 588.32 285 606.256 714 624.24 714 624.4 214 NAME: LTC4; LC-ESI-QIT; MS2; CE PRECURSORMZ: 624.296024 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(NCC(O)=O)(=O)C(NC(=O)CCC([H])(N)C(O)=O)(CSC([H])(C=CC=CC=CCC=CCCCCC)C([H])(O)CCCC(O)=O)[H] INCHI: InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1 INCHIKEY: InChIKey=CXWYCAYNZXSHTF-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C30H47N3O9S RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000314; CAS 72025-60-6; CAYMAN 20210; CHEBI 16978; KEGG C02166; LIPIDBANK XPR3201; NIKKAJI J263.860F; PUBCHEM 5241; Comment: PrecursorMz=624.296024, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=45 V Num Peaks: 12 166.8 200 178.96 699 181.04 300 210.08 400 228 200 228.16 200 254.08 999 272 899 333.04 500 351.12 300 588.56 200 606.32 500 NAME: LTC4; LC-ESI-QIT; MS2; CE PRECURSORMZ: 624.296024 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(NCC(O)=O)(=O)C(NC(=O)CCC([H])(N)C(O)=O)(CSC([H])(C=CC=CC=CCC=CCCCCC)C([H])(O)CCCC(O)=O)[H] INCHI: InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1 INCHIKEY: InChIKey=CXWYCAYNZXSHTF-UHFFFAOYSA-N COLLISIONENERGY: 50 FORMULA: C30H47N3O9S RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000315; CAS 72025-60-6; CAYMAN 20210; CHEBI 16978; KEGG C02166; LIPIDBANK XPR3201; NIKKAJI J263.860F; PUBCHEM 5241; Comment: PrecursorMz=624.296024, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=50 V Num Peaks: 6 128.08 500 142.96 300 179.04 999 210.08 799 254.067 500 272.16 200 NAME: LTD4; LC-ESI-QIT; MS2; CE PRECURSORMZ: 495.253434 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC=CC=CC=CC([H])(SCC([H])(N)C(=O)NCC(O)=O)C([H])(O)CCCC(O)=O INCHI: InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1 INCHIKEY: InChIKey=CXWYCAYNZXSHTF-UHFFFAOYSA-N COLLISIONENERGY: 10 FORMULA: C25H40N2O6S RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000316; CAS 73836-78-9; CAYMAN 20310; LIPIDBANK XPR3301; NIKKAJI J264.599H; Comment: PrecursorMz=495.253434, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=10 V Num Peaks: 5 222.88 2 409.36 2 477.28 7 477.52 3 495.223 999 NAME: LTD4; LC-ESI-QIT; MS2; CE PRECURSORMZ: 495.253434 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC=CC=CC=CC([H])(SCC([H])(N)C(=O)NCC(O)=O)C([H])(O)CCCC(O)=O INCHI: InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1 INCHIKEY: InChIKey=CXWYCAYNZXSHTF-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C25H40N2O6S RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000317; CAS 73836-78-9; CAYMAN 20310; LIPIDBANK XPR3301; NIKKAJI J264.599H; Comment: PrecursorMz=495.253434, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=15 V Num Peaks: 6 176.96 1 177.12 3 409.2 2 409.44 2 477.204 21 495.185 999 NAME: LTD4; LC-ESI-QIT; MS2; CE PRECURSORMZ: 495.253434 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC=CC=CC=CC([H])(SCC([H])(N)C(=O)NCC(O)=O)C([H])(O)CCCC(O)=O INCHI: InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1 INCHIKEY: InChIKey=CXWYCAYNZXSHTF-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C25H40N2O6S RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000318; CAS 73836-78-9; CAYMAN 20310; LIPIDBANK XPR3301; NIKKAJI J264.599H; Comment: PrecursorMz=495.253434, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=20 V Num Peaks: 11 143.04 11 176.96 8 316.96 4 351.04 4 351.2 6 409.38 4 451.36 1 477.254 74 477.44 15 495.241 999 495.68 8 NAME: LTD4; LC-ESI-QIT; MS2; CE PRECURSORMZ: 495.253434 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC=CC=CC=CC([H])(SCC([H])(N)C(=O)NCC(O)=O)C([H])(O)CCCC(O)=O INCHI: InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1 INCHIKEY: InChIKey=CXWYCAYNZXSHTF-UHFFFAOYSA-N COLLISIONENERGY: 25 FORMULA: C25H40N2O6S RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000319; CAS 73836-78-9; CAYMAN 20310; LIPIDBANK XPR3301; NIKKAJI J264.599H; Comment: PrecursorMz=495.253434, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=25 V Num Peaks: 12 143.12 32 177.037 51 316.96 8 317.2 7 333.096 21 351.12 25 379.2 9 409.227 5 409.547 5 433.12 6 477.173 280 495.254 999 NAME: LTD4; LC-ESI-QIT; MS2; CE PRECURSORMZ: 495.253434 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC=CC=CC=CC([H])(SCC([H])(N)C(=O)NCC(O)=O)C([H])(O)CCCC(O)=O INCHI: InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1 INCHIKEY: InChIKey=CXWYCAYNZXSHTF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C25H40N2O6S RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000320; CAS 73836-78-9; CAYMAN 20310; LIPIDBANK XPR3301; NIKKAJI J264.599H; Comment: PrecursorMz=495.253434, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=30 V Num Peaks: 16 143.032 261 160.013 18 177.021 322 255.28 7 289.1 22 317.2 47 333.049 83 351.109 62 379.12 25 379.24 7 409.12 11 409.36 25 433.149 51 451.36 14 477.262 999 495.204 568 NAME: LTD4; LC-ESI-QIT; MS2; CE PRECURSORMZ: 495.253434 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC=CC=CC=CC([H])(SCC([H])(N)C(=O)NCC(O)=O)C([H])(O)CCCC(O)=O INCHI: InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1 INCHIKEY: InChIKey=CXWYCAYNZXSHTF-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C25H40N2O6S RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000321; CAS 73836-78-9; CAYMAN 20310; LIPIDBANK XPR3301; NIKKAJI J264.599H; Comment: PrecursorMz=495.253434, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=35 V Num Peaks: 16 142.48 31 143.08 680 177.06 443 235.06 51 235.2 51 289.12 51 289.44 31 299.04 21 317.2 72 333.12 185 333.28 51 409.12 31 409.36 21 448.24 21 477.244 999 495.231 360 NAME: LTD4; LC-ESI-QIT; MS2; CE PRECURSORMZ: 495.253434 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC=CC=CC=CC([H])(SCC([H])(N)C(=O)NCC(O)=O)C([H])(O)CCCC(O)=O INCHI: InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1 INCHIKEY: InChIKey=CXWYCAYNZXSHTF-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C25H40N2O6S RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000322; CAS 73836-78-9; CAYMAN 20310; LIPIDBANK XPR3301; NIKKAJI J264.599H; Comment: PrecursorMz=495.253434, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=40 V Num Peaks: 12 98.96 131 142.982 999 176.927 315 255.12 105 289.17 421 317.04 105 332.88 237 333.168 237 379.2 105 408.4 53 409.24 394 477.28 184 NAME: LTD4; LC-ESI-QIT; MS2; CE PRECURSORMZ: 495.253434 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC=CC=CC=CC([H])(SCC([H])(N)C(=O)NCC(O)=O)C([H])(O)CCCC(O)=O INCHI: InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1 INCHIKEY: InChIKey=CXWYCAYNZXSHTF-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C25H40N2O6S RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000323; CAS 73836-78-9; CAYMAN 20310; LIPIDBANK XPR3301; NIKKAJI J264.599H; Comment: PrecursorMz=495.253434, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=45 V Num Peaks: 10 99.063 133 142.96 999 159.92 100 235.12 100 255.36 67 289.149 566 333.12 67 409.12 133 409.38 100 409.68 100 NAME: LTD4; LC-ESI-QIT; MS2; CE PRECURSORMZ: 495.253434 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC=CCC=CC=CC=CC([H])(SCC([H])(N)C(=O)NCC(O)=O)C([H])(O)CCCC(O)=O INCHI: InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1 INCHIKEY: InChIKey=WXZVAROIGSFCFJ-UHFFFAOYNA-N COLLISIONENERGY: 50 FORMULA: C25H40N2O6S RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000324; CAS 73836-78-9; CAYMAN 20310; LIPIDBANK XPR3301; NIKKAJI J264.599H; Comment: PrecursorMz=495.253434, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=50 V Num Peaks: 12 99.2 307 115.04 154 142.96 231 143.12 538 160.12 999 235.12 692 255.2 307 289.04 307 289.2 615 409.2 307 409.467 307 495.36 154 NAME: LipoxinA4; LC-ESI-QIT; MS2; CE PRECURSORMZ: 351.217694 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC([H])(O)C=CC=CC=CC=CC([H])(O)C([H])(O)CCCC(O)=O INCHI: InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19-/m0/s1 INCHIKEY: InChIKey=WXZVAROIGSFCFJ-UHFFFAOYNA-N COLLISIONENERGY: 20 FORMULA: C20H32O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000325; CAS 89663-86-5; CAYMAN 90410; LIPIDBANK XPR4001; NIKKAJI J138.388D; Comment: PrecursorMz=351.217694, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=20 V Num Peaks: 96 98.96 2 99.12 2 113.2 2 114.64 2 115.04 125 115.44 3 117.04 2 120.88 3 121.2 1 132.72 2 133.04 15 133.36 2 135.195 38 135.44 3 135.6 1 137.2 1 138.96 2 139.12 1 139.28 3 143.12 5 144 7 145.2 1 151.12 3 155.12 2 159.12 7 161.187 7 163.12 1 163.28 1 164.96 4 165.12 5 167.04 2 169.08 2 169.28 1 173.215 5 175.12 17 179.12 4 179.4 1 181.2 1 183.12 1 187.253 5 189.194 59 189.44 10 189.92 2 190.08 2 190.4 1 191.04 11 191.56 1 192.7 1 193.171 20 194 1 195.36 1 199.16 32 200.56 4 201.28 1 205.18 3 206.96 3 207.2 10 207.44 2 215.04 10 215.28 6 215.44 2 217.199 415 217.89 13 218.16 2 218.53 4 218.8 3 219.144 42 233.158 43 235.193 283 235.88 3 236.24 3 236.96 1 237.22 1 239.36 1 243.28 3 251.19 42 253.12 8 253.333 2 261.12 2 264.24 1 265.52 1 266.08 1 271.234 89 271.68 2 272 1 279.2 2 289.236 100 290.24 2 291.2 1 307.278 73 315.255 61 316.4 1 332.72 1 333.224 78 351.126 999 351.74 1 NAME: LipoxinA4; LC-ESI-QIT; MS2; CE PRECURSORMZ: 351.217694 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC([H])(O)C=CC=CC=CC=CC([H])(O)C([H])(O)CCCC(O)=O INCHI: InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19-/m0/s1 INCHIKEY: InChIKey=WXZVAROIGSFCFJ-UHFFFAOYNA-N COLLISIONENERGY: 25 FORMULA: C20H32O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000326; CAS 89663-86-5; CAYMAN 90410; LIPIDBANK XPR4001; NIKKAJI J138.388D; Comment: PrecursorMz=351.217694, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=25 V Num Peaks: 121 55.68 1 81.04 2 90.8 1 93.2 1 95.08 1 99 7 99.2 3 106.08 2 111.12 1 113.04 7 115.021 169 115.44 2 116.84 3 117.07 7 119.04 4 120.08 2 121.12 4 123.12 2 125.04 1 125.2 2 131.22 1 133.056 31 133.44 2 135.154 58 139.048 14 141.04 1 142.973 2 143.173 9 144.1 14 144.32 2 145.075 8 147.088 5 149.04 2 151.153 5 155.04 1 159.12 2 161.109 29 163.177 9 165.2 24 167.04 2 169.067 10 169.36 2 169.84 1 170.88 2 171.12 4 172.88 2 173.177 16 174.8 2 175.147 29 175.6 1 177.136 6 179.08 7 179.36 2 181.04 2 181.2 2 183.16 2 187.213 4 188.4 1 189.171 129 189.76 2 190.24 2 190.4 1 191.167 16 191.6 1 193.107 27 196.88 1 199.18 101 199.6 2 200.08 1 200.4 1 201.12 9 201.28 3 202.96 1 203.36 1 205.12 9 205.52 1 207.225 16 207.52 1 215.168 14 215.36 2 217.156 999 217.896 4 218.213 2 218.48 2 219.098 30 229.04 3 229.223 1 233.081 44 235.162 323 236 2 237.04 6 239.28 2 243.12 7 247.2 2 251.096 28 253.238 9 255.12 1 261.12 9 262.24 1 264.24 1 266.08 3 266.22 1 269.2 1 271.173 166 271.6 2 273.12 1 279.12 8 279.52 2 283.12 3 283.333 2 289.191 141 289.52 4 289.68 1 296.96 1 297.2 1 307.201 86 315.131 57 332.8 1 333.123 44 333.44 3 351.136 342 NAME: LipoxinA4; LC-ESI-QIT; MS2; CE PRECURSORMZ: 351.217694 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC([H])(O)C=CC=CC=CC=CC([H])(O)C([H])(O)CCCC(O)=O INCHI: InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19-/m0/s1 INCHIKEY: InChIKey=WXZVAROIGSFCFJ-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C20H32O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000327; CAS 89663-86-5; CAYMAN 90410; LIPIDBANK XPR4001; NIKKAJI J138.388D; Comment: PrecursorMz=351.217694, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=30 V Num Peaks: 73 93.2 2 95.02 2 98.88 6 106 6 107.08 2 113.08 15 114.58 2 115.05 170 116.96 5 119.04 6 121.04 1 121.2 3 125.12 2 130.96 6 133.04 20 135.109 31 135.44 1 137.12 3 138.98 3 139.28 2 143.18 2 144.025 23 145.04 4 145.2 3 147.16 4 161.107 23 163.16 4 165.177 22 169.12 5 170.96 4 173.12 20 175.08 29 179.145 15 187.2 4 189.126 66 189.52 2 191.2 8 193.04 5 197.12 1 199.163 118 200 2 201.12 12 205.04 2 207.105 9 215.097 18 217.133 999 217.76 2 219.05 11 229.2 2 233.103 15 235.104 142 235.52 2 237.16 1 243.23 5 251.12 7 251.36 1 253.04 5 253.2 2 255.2 1 261.16 6 266.08 1 266.24 2 271.132 93 273.28 2 279.2 3 283.2 6 283.34 2 289.152 55 307.145 17 315.051 13 315.28 4 333.12 10 351.125 41 NAME: LipoxinA4; LC-ESI-QIT; MS2; CE PRECURSORMZ: 351.217694 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC([H])(O)C=CC=CC=CC=CC([H])(O)C([H])(O)CCCC(O)=O INCHI: InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19-/m0/s1 INCHIKEY: InChIKey=WXZVAROIGSFCFJ-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C20H32O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000328; CAS 89663-86-5; CAYMAN 90410; LIPIDBANK XPR4001; NIKKAJI J138.388D; Comment: PrecursorMz=351.217694, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=35 V Num Peaks: 45 95.14 4 99.08 7 106.16 4 109.04 4 113.2 4 115.049 102 119.056 8 126.8 3 132.88 5 133.08 7 135.093 12 139.04 5 139.2 4 143.12 4 144.08 9 144.92 11 146.08 3 149.04 4 151.04 4 161.084 16 163.04 21 165.12 12 171.04 4 173.051 32 175.07 28 176 3 179.12 7 187.12 4 189.126 66 191.173 9 193.04 3 199.12 133 201.04 9 202 4 207.12 7 215.04 37 217.111 999 233.093 5 235.145 96 242.96 3 253.12 3 271.2 15 289.14 13 307.28 3 315.12 5 NAME: LipoxinA4; LC-ESI-QIT; MS2; CE PRECURSORMZ: 351.217694 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC([H])(O)C=CC=CC=CC=CC([H])(O)C([H])(O)CCCC(O)=O INCHI: InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19-/m0/s1 INCHIKEY: InChIKey=WXZVAROIGSFCFJ-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C20H32O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000329; CAS 89663-86-5; CAYMAN 90410; LIPIDBANK XPR4001; NIKKAJI J138.388D; Comment: PrecursorMz=351.217694, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=40 V Num Peaks: 20 55.92 9 68.64 9 114.72 9 115.046 177 119.12 14 133.12 9 135.04 18 145.12 18 149.12 14 151.04 18 161.12 32 173.04 18 173.28 18 189.126 123 199.153 191 215.074 36 217.118 999 235.04 18 271.2 18 289.12 18 NAME: LipoxinA4; LC-ESI-QIT; MS2; CE PRECURSORMZ: 351.217694 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC([H])(O)C=CC=CC=CC=CC([H])(O)C([H])(O)CCCC(O)=O INCHI: InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19-/m0/s1 INCHIKEY: InChIKey=WXZVAROIGSFCFJ-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C20H32O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000330; CAS 89663-86-5; CAYMAN 90410; LIPIDBANK XPR4001; NIKKAJI J138.388D; Comment: PrecursorMz=351.217694, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=45 V Num Peaks: 15 83.12 41 114.88 67 115.04 162 128.08 27 144.96 27 150.96 41 161.08 67 173.12 27 189.04 81 189.44 27 191.2 27 199.17 378 205.04 27 215.2 95 217.097 999 NAME: LipoxinA4; LC-ESI-QIT; MS2; CE PRECURSORMZ: 351.217694 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC([H])(O)C=CC=CC=CC=CC([H])(O)C([H])(O)CCCC(O)=O INCHI: InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19-/m0/s1 INCHIKEY: InChIKey=WXZVAROIGSFCFJ-UHFFFAOYNA-N COLLISIONENERGY: 50 FORMULA: C20H32O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000331; CAS 89663-86-5; CAYMAN 90410; LIPIDBANK XPR4001; NIKKAJI J138.388D; Comment: PrecursorMz=351.217694, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=50 V Num Peaks: 13 91.12 172 93.04 69 93.36 69 111.08 172 115.04 310 119.06 448 120.16 103 135.04 69 161.2 241 189.12 69 199.12 207 215.12 138 217.171 999 NAME: LipoxinA4; LC-ESI-QIT; MS2; CE PRECURSORMZ: 351.217694 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC([H])(O)C=CC=CC=CC=CC([H])(O)C([H])(O)CCCC(O)=O INCHI: InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19-/m0/s1 INCHIKEY: InChIKey=WXZVAROIGSFCFJ-UHFFFAOYNA-N COLLISIONENERGY: 55 FORMULA: C20H32O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000332; CAS 89663-86-5; CAYMAN 90410; LIPIDBANK XPR4001; NIKKAJI J138.388D; Comment: PrecursorMz=351.217694, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=55 V Num Peaks: 13 92.96 333 93.36 222 105.98 333 115.04 333 117.28 222 119.04 222 129.12 222 145.12 444 161.04 444 173.04 444 197.12 333 199.12 999 217.04 999 NAME: LipoxinA4; LC-ESI-QIT; MS2; CE PRECURSORMZ: 351.217694 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC([H])(O)C=CC=CC=CC=CC([H])(O)C([H])(O)CCCC(O)=O INCHI: InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19-/m0/s1 INCHIKEY: InChIKey=WXZVAROIGSFCFJ-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C20H32O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000333; CAS 89663-86-5; CAYMAN 90410; LIPIDBANK XPR4001; NIKKAJI J138.388D; Comment: PrecursorMz=351.217694, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=60 V Num Peaks: 19 55.6 111 58.96 277 80.96 167 81.36 111 83.12 167 93.12 222 99.12 167 109.12 111 115.04 500 117.12 111 119.048 999 133.04 111 142.96 167 145 444 145.2 222 156.96 111 161.12 111 175.2 167 217.093 277 NAME: PGD2; LC-ESI-QIT; MS2; CE PRECURSORMZ: 351.217694 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC(C(=O)1)C(CC=CCCCC(O)=O)C(O)C1 INCHI: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1 INCHIKEY: InChIKey=WXZVAROIGSFCFJ-UHFFFAOYNA-N COLLISIONENERGY: 20 FORMULA: C20H32O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000334; CAS 41598-07-6; CAYMAN 12010; CHEBI 15555; KEGG C00696; LIPIDBANK XPR1301; NIKKAJI J16.416J; PUBCHEM 3964; Comment: PrecursorMz=351.217694, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=20 V Num Peaks: 112 95.04 1 135.12 1 147.383 1 161.12 1 161.36 2 161.6 1 163.1 1 171.352 5 172.78 1 173.12 1 173.6 1 174.08 1 175.347 2 185.2 1 186.48 1 187.26 7 188.24 2 188.537 11 188.785 35 189.301 595 190.134 117 190.712 55 191.213 21 191.587 27 191.92 16 192.395 12 192.56 5 192.8 1 193.212 13 193.6 2 193.86 8 194.32 2 194.578 2 194.808 9 194.96 5 195.2 2 195.634 7 196.057 2 196.32 1 196.823 5 197.36 2 197.712 3 198.246 6 198.713 3 199.113 6 199.36 1 199.68 1 200 2 200.32 3 200.48 1 200.829 4 201.2 3 201.44 1 201.68 1 201.92 1 203.299 7 204.48 1 207.21 3 215.14 8 215.52 1 216.48 1 217.327 15 217.76 1 230.8 1 231.289 9 231.92 1 232.24 1 232.747 2 233.272 404 233.881 19 234.224 30 234.72 3 234.88 6 235.234 10 235.44 3 235.6 1 235.92 2 236.08 2 236.4 2 236.56 1 236.74 1 238.16 1 238.62 1 240.56 1 240.8 1 241.52 1 241.703 3 242.64 1 243.35 3 245.48 1 251.04 1 251.376 3 269.44 1 271.314 999 271.929 140 272.324 77 272.805 32 273.04 9 273.193 12 273.36 3 273.659 13 274.24 2 274.8 1 287.2 1 289.276 18 297.28 4 297.68 1 315.143 743 315.92 3 316.288 2 333.126 174 351.135 19 NAME: PGD2; LC-ESI-QIT; MS2; CE PRECURSORMZ: 351.217694 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC(C(=O)1)C(CC=CCCCC(O)=O)C(O)C1 INCHI: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1 INCHIKEY: InChIKey=WXZVAROIGSFCFJ-UHFFFAOYNA-N COLLISIONENERGY: 25 FORMULA: C20H32O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000335; CAS 41598-07-6; CAYMAN 12010; CHEBI 15555; KEGG C00696; LIPIDBANK XPR1301; NIKKAJI J16.416J; PUBCHEM 3964; Comment: PrecursorMz=351.217694, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=25 V Num Peaks: 121 95.11 1 106.933 1 107.12 1 121.095 4 135.36 2 147.04 1 147.21 1 149.04 1 158 2 158.16 3 158.4 1 159.2 2 159.44 1 160.24 1 160.53 1 161.308 7 162.08 1 165.52 1 171.394 7 173.12 1 173.28 2 175.17 5 176.4 1 177.2 1 179.36 1 186.613 1 187.24 23 187.81 1 188.16 1 188.437 2 189.276 679 189.862 23 190.191 63 190.973 58 191.733 15 192.005 8 192.333 13 192.571 15 192.975 7 193.378 7 193.68 1 194.061 10 194.56 2 194.917 9 195.817 3 196.229 3 196.96 1 197.28 2 197.668 2 198.16 1 198.49 2 198.88 1 199.168 3 199.45 1 199.816 3 200.356 7 201.12 3 201.36 1 202.56 1 203.294 31 203.76 1 204.053 2 204.48 1 205.36 2 206.96 1 207.251 4 209.164 1 213.36 1 215.253 21 215.76 1 215.94 2 216.184 1 217.253 29 217.76 1 218.253 1 218.743 1 219.08 1 221.2 1 228.28 1 229.225 3 231.222 15 233.231 259 233.876 8 234.16 17 234.573 6 234.88 2 235.28 7 235.44 1 235.712 1 235.92 1 236.2 1 236.56 1 237.04 1 237.2 1 241.36 1 242.08 1 243.257 10 245.2 1 245.36 1 247.28 2 251.2 3 253.2 2 255.04 1 255.2 1 269.04 1 269.2 1 269.36 1 269.488 1 270.56 1 271.234 999 271.951 33 272.551 4 272.8 1 273.098 4 273.52 2 289.229 27 297.236 28 315.131 428 316 1 333.121 73 351.153 11 NAME: PGD2; LC-ESI-QIT; MS2; CE PRECURSORMZ: 351.217694 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC(C(=O)1)C(CC=CCCCC(O)=O)C(O)C1 INCHI: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1 INCHIKEY: InChIKey=WXZVAROIGSFCFJ-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C20H32O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000336; CAS 41598-07-6; CAYMAN 12010; CHEBI 15555; KEGG C00696; LIPIDBANK XPR1301; NIKKAJI J16.416J; PUBCHEM 3964; Comment: PrecursorMz=351.217694, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=30 V Num Peaks: 141 95.12 1 97.2 1 108.96 2 119.04 1 121.04 9 122.88 1 123.2 1 135.088 2 145.176 2 146.4 1 147.179 6 147.52 1 149.2 1 149.84 1 158.164 9 158.96 3 159.36 1 159.84 1 160.08 1 160.24 1 161.257 20 162 1 162.32 1 163.04 1 163.4 1 171.218 15 171.76 1 173.209 8 174.104 3 174.32 1 174.8 1 175.04 1 175.269 4 175.52 1 177.28 1 185.136 3 185.68 1 186.16 1 186.32 1 187.23 35 187.76 1 188.08 2 188.25 1 188.4 2 188.671 3 189.202 706 190.106 59 190.486 17 191.226 29 191.6 5 192.025 8 192.56 3 192.807 6 193.243 4 194 2 194.32 1 194.52 1 195.76 1 196.8 1 197.2 1 197.68 1 198.08 1 198.28 1 199.2 3 199.44 1 199.92 1 200.36 1 201.12 2 201.28 1 202.16 1 203.198 76 203.6 3 203.808 2 204.178 1 204.32 1 204.56 2 204.96 2 205.187 7 205.52 1 206.24 1 207.261 9 208.32 1 209.133 2 209.44 1 210.32 1 213.056 4 215.138 25 215.6 1 216.207 3 217.201 54 218.64 1 218.98 1 220.24 1 221.2 1 223.2 1 226.16 1 227.04 1 228.24 1 229.233 11 230.24 1 231.152 19 231.76 1 232.56 1 233.167 105 233.816 2 234.08 3 234.48 1 234.7 1 235.205 8 235.52 1 236.88 1 241.053 3 241.2 2 241.54 1 242.16 1 243.236 15 243.52 1 243.92 1 245.107 2 245.28 1 245.44 1 247.04 1 251.12 1 253.133 6 255.12 5 256.32 1 269.28 6 271.166 999 272.16 1 272.32 2 272.48 2 273.2 1 273.36 2 279.12 1 289.175 18 297.146 28 307.28 1 313.12 1 315.125 156 333.112 21 351.12 3 NAME: PGD2; LC-ESI-QIT; MS2; CE PRECURSORMZ: 351.217694 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC(C(=O)1)C(CC=CCCCC(O)=O)C(O)C1 INCHI: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1 INCHIKEY: InChIKey=WXZVAROIGSFCFJ-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C20H32O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000337; CAS 41598-07-6; CAYMAN 12010; CHEBI 15555; KEGG C00696; LIPIDBANK XPR1301; NIKKAJI J16.416J; PUBCHEM 3964; Comment: PrecursorMz=351.217694, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=35 V Num Peaks: 85 83.12 1 94.72 1 96.78 1 106 1 107.04 3 109.04 2 119.12 2 121.033 15 121.44 1 123.04 3 131.12 4 135.063 3 143.28 1 145.133 2 145.28 2 147.187 3 149.2 1 153.04 1 158.1 12 159.04 4 159.28 1 160.16 1 160.88 6 161.094 33 161.68 1 163.093 2 165.12 2 171.08 9 171.76 1 173.2 14 174 2 174.16 1 175.12 5 175.36 2 177.14 2 181.2 1 185.17 4 186.16 1 187.116 50 188.16 2 189.139 854 190.048 8 191.137 22 193.253 5 197.12 2 199.2 4 200.16 2 202.88 16 203.147 152 205.2 3 207.2 3 209.12 3 212.96 2 213.2 2 214.16 1 215.098 28 217.133 52 225.2 2 228.32 2 229.04 5 229.2 7 231.11 18 233.086 40 234.24 1 235.12 6 241.12 7 243.149 50 243.76 3 245.2 1 253.126 8 253.36 1 254.88 1 255.12 12 256.24 1 269.227 14 270.72 3 271.167 999 272 3 273.12 2 283.2 4 289.113 16 296.8 1 297.12 45 315.148 47 333.12 5 NAME: PGD2; LC-ESI-QIT; MS2; CE PRECURSORMZ: 351.217694 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC(C(=O)1)C(CC=CCCCC(O)=O)C(O)C1 INCHI: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1 INCHIKEY: InChIKey=FROBCXTULYFHEJ-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C20H32O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000338; CAS 41598-07-6; CAYMAN 12010; CHEBI 15555; KEGG C00696; LIPIDBANK XPR1301; NIKKAJI J16.416J; PUBCHEM 3964; Comment: PrecursorMz=351.217694, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=40 V Num Peaks: 52 95.04 10 106.96 5 109.2 10 118.96 3 121.065 47 123.06 5 133.04 7 134.8 3 142.88 3 144.96 15 145.1 25 147.04 8 147.36 3 151.04 7 158 15 159.04 18 159.18 5 160.8 5 161.13 50 161.52 7 171.08 35 171.28 5 173.03 48 175.12 7 185.04 10 187.088 134 189.097 999 189.76 10 191.2 8 200.08 5 201.12 8 202.8 5 203.089 341 205.04 7 205.2 8 213.12 18 215.071 33 217.046 43 228.08 7 229.125 47 231.022 10 233.04 8 235.2 3 241.04 15 241.28 7 243.156 48 253.2 3 269.128 20 271.145 807 289.053 8 297.068 38 315.12 3 NAME: PGD2; LC-ESI-QIT; MS2; CE PRECURSORMZ: 351.217694 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC(C(=O)1)C(CC=CCCCC(O)=O)C(O)C1 INCHI: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1 INCHIKEY: InChIKey=FROBCXTULYFHEJ-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C20H32O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000339; CAS 41598-07-6; CAYMAN 12010; CHEBI 15555; KEGG C00696; LIPIDBANK XPR1301; NIKKAJI J16.416J; PUBCHEM 3964; Comment: PrecursorMz=351.217694, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=45 V Num Peaks: 33 106.88 13 121.093 114 135.04 9 145.04 22 146.16 13 147.08 22 158.08 26 159.2 13 160 9 161.108 119 165.04 9 169.12 9 171.12 35 172.96 57 173.12 26 185.12 35 186 13 187.137 114 188.72 9 189.1 999 191.04 53 199.36 18 203.127 537 205.2 22 215.13 88 217.04 22 217.2 26 229.12 44 231.12 13 240.96 31 243.16 48 255.2 9 271.151 387 NAME: PGD2; LC-ESI-QIT; MS2; CE PRECURSORMZ: 351.217694 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC(C(=O)1)C(CC=CCCCC(O)=O)C(O)C1 INCHI: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1 INCHIKEY: InChIKey=FROBCXTULYFHEJ-UHFFFAOYNA-N COLLISIONENERGY: 50 FORMULA: C20H32O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000340; CAS 41598-07-6; CAYMAN 12010; CHEBI 15555; KEGG C00696; LIPIDBANK XPR1301; NIKKAJI J16.416J; PUBCHEM 3964; Comment: PrecursorMz=351.217694, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=50 V Num Peaks: 43 93.2 16 106 25 106.24 16 107.04 33 119.12 16 119.52 25 121.12 459 130.96 33 133.04 25 135.16 25 145.055 229 147.02 139 147.2 57 156.96 25 157.92 41 158.16 16 159.04 278 161.075 631 163.2 33 171.04 131 171.28 57 172.9 25 173.12 98 175.04 41 185.12 74 187.059 459 189.12 999 189.6 25 191.04 66 201.28 25 203.131 655 205.04 33 212.96 33 213.2 25 215.07 82 217.2 49 229.136 82 241.12 33 243.04 74 243.26 74 269.2 16 271.124 336 297.013 49 NAME: PGD2; LC-ESI-QIT; MS2; CE PRECURSORMZ: 351.217694 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC(C(=O)1)C(CC=CCCCC(O)=O)C(O)C1 INCHI: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1 INCHIKEY: InChIKey=FROBCXTULYFHEJ-UHFFFAOYNA-N COLLISIONENERGY: 55 FORMULA: C20H32O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000341; CAS 41598-07-6; CAYMAN 12010; CHEBI 15555; KEGG C00696; LIPIDBANK XPR1301; NIKKAJI J16.416J; PUBCHEM 3964; Comment: PrecursorMz=351.217694, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=55 V Num Peaks: 48 92.96 24 95.04 59 106.907 82 107.12 35 108.96 59 118.96 59 119.12 118 120.88 223 121.065 999 123.04 118 130 35 131.04 24 133.04 82 134.96 223 142.96 35 143.2 35 145.063 799 146.16 24 147.12 118 149.2 24 156.96 35 158 71 158.96 118 159.28 47 160.08 35 161.11 470 169.04 24 171.088 329 173.091 329 174.96 24 177.12 35 185.08 188 187.006 282 189.094 623 191.12 24 199.12 71 203.12 881 205.04 35 205.2 24 213.04 71 214.88 24 215.12 24 226.96 24 241.153 153 243.04 35 243.28 35 267.12 24 271.12 47 NAME: PGD2; LC-ESI-QIT; MS2; CE PRECURSORMZ: 351.217694 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC(C(=O)1)C(CC=CCCCC(O)=O)C(O)C1 INCHI: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1 INCHIKEY: InChIKey=FROBCXTULYFHEJ-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C20H32O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000342; CAS 41598-07-6; CAYMAN 12010; CHEBI 15555; KEGG C00696; LIPIDBANK XPR1301; NIKKAJI J16.416J; PUBCHEM 3964; Comment: PrecursorMz=351.217694, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=60 V Num Peaks: 48 81.04 20 91.2 29 93.04 29 94.987 49 95.2 69 104.72 49 106.16 20 107.1 196 109.093 69 117.12 49 119.04 147 119.28 39 121.017 999 123.12 29 131.04 20 132.96 59 143.05 69 145.045 754 145.36 20 146.08 39 146.9 29 147.175 264 149.04 59 157.2 78 158.08 39 159.032 451 161.141 490 168.08 20 169.06 98 171.12 431 173.064 255 181.12 29 184.933 127 185.16 39 187.098 333 189.144 313 199.07 108 202.96 59 203.12 118 211.04 49 213.067 59 215.04 59 217.12 49 224.96 20 227.12 39 241.2 20 243.2 49 269.28 20 NAME: PGE2; LC-ESI-QIT; MS2; CE PRECURSORMZ: 351.217694 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC(C(O)1)C(CC=CCCCC(O)=O)C(=O)C1 INCHI: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 INCHIKEY: InChIKey=FROBCXTULYFHEJ-UHFFFAOYNA-N COLLISIONENERGY: 20 FORMULA: C20H32O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000343; CAS 363-24-6; CAYMAN 14010; CHEBI 15551; KEGG C00584; LIPIDBANK XPR1401; NIKKAJI J9.243F; PUBCHEM 3863; Comment: PrecursorMz=351.217694, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=20 V Num Peaks: 194 108.56 1 108.8 1 109.12 3 113.04 1 123.04 1 159.12 1 160.24 1 161.23 1 161.36 1 161.6 1 161.88 2 162.88 1 163.195 4 163.44 2 163.6 1 166.42 1 166.96 2 171.2 5 171.536 1 172.64 1 173.12 1 173.333 2 174.08 1 174.4 1 175.333 43 175.76 2 176.16 5 176.376 5 176.736 1 177.04 1 177.44 1 177.707 1 178.08 1 179.44 1 180.16 1 182 1 182.64 1 183.04 1 183.44 1 184.56 1 185.28 1 185.52 1 186.373 1 186.88 1 187.423 10 188.415 3 189.354 375 190.258 89 190.882 19 191.093 7 191.368 15 192.054 17 192.72 3 192.88 3 193.316 11 193.54 3 193.68 3 193.893 6 194.19 5 194.8 1 194.96 2 195.216 3 195.451 4 195.84 1 196.16 2 196.4 1 196.64 2 196.896 8 197.227 6 197.65 1 197.92 2 198.08 3 198.38 4 198.72 1 199.06 6 199.6 3 200.08 2 200.56 5 200.98 2 201.28 2 201.76 1 203.2 1 203.36 1 204.547 1 205.52 1 206.16 1 206.448 2 206.64 1 206.88 1 207.447 11 208.06 1 209.12 1 209.28 2 209.52 1 213.2 1 214.72 1 215.36 1 216.4 1 217.385 22 218.32 1 218.62 1 219.265 3 219.52 1 219.68 1 220 1 220.88 1 221.36 2 221.573 2 221.84 1 222.32 1 223.36 1 229.28 1 229.52 1 231.36 1 231.52 1 232.16 1 233.414 39 233.84 1 234.32 3 234.72 1 235.368 39 235.987 1 236.16 1 236.64 1 237.12 1 237.36 1 237.84 1 243.2 1 243.6 1 253.52 1 269.32 2 269.6 2 270.71 12 271.426 999 272.063 180 272.4 127 272.698 77 273.269 42 273.577 23 273.809 13 274.045 15 274.24 7 274.4 7 274.929 6 275.396 3 275.616 1 275.9 1 276.51 1 277.04 1 277.68 1 279.68 1 280.08 1 281.387 1 281.653 1 282.8 1 283.44 1 283.693 1 284 1 284.32 1 284.853 1 285.2 1 286.023 6 286.382 1 286.64 1 286.8 3 287.04 2 287.28 2 287.44 1 287.68 2 287.984 6 288.32 2 288.704 4 288.96 4 289.37 28 290.09 2 290.4 1 297.2 2 297.367 3 314.663 1 315.324 750 315.991 24 316.32 13 316.657 20 316.915 9 317.2 2 317.52 2 317.94 1 333.151 804 334 2 334.32 1 334.62 1 334.88 1 335.227 1 351.109 42 NAME: PGE2; LC-ESI-QIT; MS2; CE PRECURSORMZ: 351.217694 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC(C(O)1)C(CC=CCCCC(O)=O)C(=O)C1 INCHI: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 INCHIKEY: InChIKey=FROBCXTULYFHEJ-UHFFFAOYNA-N COLLISIONENERGY: 25 FORMULA: C20H32O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000344; CAS 363-24-6; CAYMAN 14010; CHEBI 15551; KEGG C00584; LIPIDBANK XPR1401; NIKKAJI J9.243F; PUBCHEM 3863; Comment: PrecursorMz=351.217694, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=25 V Num Peaks: 179 94.96 2 95.12 1 107.104 1 109.098 10 111.12 1 112.96 4 121.114 2 131.2 1 135.22 4 137.227 1 147.12 1 147.36 1 153.36 1 157.04 1 157.385 2 158.32 1 159.137 1 159.445 6 161.242 7 161.52 3 161.92 1 162.23 1 162.56 1 162.72 1 162.88 1 163.371 16 164.178 4 164.48 1 165.189 2 165.44 1 166.16 1 170.96 1 171.285 6 171.52 1 171.84 1 172.493 1 173.317 12 174.03 1 174.24 2 175.307 78 175.84 3 176.16 4 176.425 7 177.057 12 178.573 2 179.04 1 179.216 1 179.52 1 179.84 1 180.16 1 180.48 1 180.787 1 181.04 1 181.36 1 181.76 1 182.32 1 182.56 1 182.96 1 183.225 2 183.512 2 184.24 1 184.72 1 185.384 8 185.947 1 186.248 1 186.72 1 187.208 23 188.4 5 189.328 373 189.931 15 190.364 46 191.232 48 192.038 8 192.48 4 192.686 7 193.035 4 193.302 6 193.595 1 193.872 7 194.296 3 194.62 5 195.305 9 195.84 1 196.12 2 196.4 1 196.56 2 196.8 1 197.125 4 197.44 2 197.966 3 198.645 5 199.048 2 199.2 2 199.464 3 200.08 2 200.592 5 200.96 1 201.2 2 201.36 1 201.555 1 202.8 1 202.96 1 203.211 8 204.392 13 204.92 1 205.2 1 205.44 1 206.326 12 207.299 21 208.41 2 209.235 13 210.267 1 213.24 2 215.2 3 215.507 1 216.44 1 216.825 1 217.374 48 218 2 218.255 7 219.102 1 219.411 3 219.84 1 221.29 9 223.19 2 229.286 6 229.44 3 230.24 2 230.48 1 231.248 7 231.92 1 232.053 1 233.286 27 234.248 1 234.56 1 234.829 2 235.344 65 235.924 4 236.352 7 237.12 1 237.617 2 238 1 238.8 1 239.28 1 239.528 1 240 1 243.454 10 244.88 1 245.68 1 251.12 1 253.379 9 253.76 1 255.445 3 264.44 1 269.447 7 271.336 999 271.941 168 272.261 121 272.567 65 273.14 29 274.083 6 274.48 1 275.148 3 276.4 1 279.04 1 287.128 1 289.27 31 291.28 2 297.257 18 298 1 298.606 1 315.237 494 315.957 7 316.305 4 316.64 4 333.132 536 334.027 2 334.36 1 351.113 5 NAME: PGE2; LC-ESI-QIT; MS2; CE PRECURSORMZ: 351.217694 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC(C(O)1)C(CC=CCCCC(O)=O)C(=O)C1 INCHI: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 INCHIKEY: InChIKey=FROBCXTULYFHEJ-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C20H32O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000345; CAS 363-24-6; CAYMAN 14010; CHEBI 15551; KEGG C00584; LIPIDBANK XPR1401; NIKKAJI J9.243F; PUBCHEM 3863; Comment: PrecursorMz=351.217694, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=30 V Num Peaks: 196 95.08 3 96.88 1 107.112 3 109.081 15 111.1 1 112.88 3 113.123 9 119.04 1 120.88 2 121.117 6 123.04 1 123.2 1 131.147 1 133.01 1 135.052 6 135.84 1 136.16 1 137.133 2 137.36 1 141.28 1 144.96 1 145.12 1 147.36 3 150.96 1 154.16 1 157.25 4 158.16 1 159.138 16 160.251 3 160.64 1 161.223 16 161.8 1 162 1 162.32 1 163.22 26 163.52 3 164.08 3 164.547 1 165.153 2 166.48 1 171.277 12 171.6 1 172.06 3 172.24 1 172.76 1 173.187 21 173.68 1 173.84 1 174.289 7 175.229 115 175.785 9 176.16 2 176.32 1 176.64 5 177.219 10 177.68 1 177.84 1 178 1 178.606 3 179.84 1 181.68 1 183.28 2 183.44 1 183.68 1 185.171 8 185.6 1 186.16 1 186.32 1 186.72 1 186.88 2 187.206 30 187.876 3 188.42 14 188.64 4 189.236 380 189.864 10 190.16 10 190.372 27 190.683 9 191.235 58 191.832 6 192.16 5 192.373 2 192.56 1 192.949 3 193.2 6 193.36 2 193.819 6 194.32 1 194.8 1 195.163 5 195.6 1 195.88 1 196.16 1 196.48 1 196.96 3 197.133 3 197.44 1 197.76 1 198.49 2 199.23 8 199.84 1 200.331 3 201.04 1 201.327 1 201.52 1 201.94 1 203.276 23 203.733 1 204.194 25 205.04 3 205.33 1 205.55 1 206.168 20 206.88 1 207.207 20 208 1 209.04 4 209.2 7 210.16 1 210.6 1 213.167 2 213.52 1 214.013 1 214.267 1 214.64 1 215.04 1 215.255 6 216.24 1 216.72 1 217.248 93 217.943 7 218.186 3 218.551 2 218.96 2 219.15 5 219.6 1 220.29 1 220.72 2 221.194 13 222.72 1 223.2 2 223.36 1 225.12 1 227.28 1 229.25 20 230.24 1 231.181 10 233.209 16 234.48 1 235.219 127 235.779 5 236.16 2 236.495 2 236.8 1 237.36 1 239.211 2 239.52 1 241.04 1 241.36 1 242.2 1 242.6 1 243.233 16 244.56 1 245.2 1 253.262 23 254.48 1 255.12 2 255.28 3 256.213 1 259.2 1 261.2 1 264 1 269.208 22 269.68 1 270.08 1 271.197 999 271.838 13 272.56 2 272.8 1 272.96 1 273.149 7 273.44 1 276.107 1 279.207 4 287.04 1 287.36 1 289.174 20 289.6 1 291.28 4 297.172 21 305.28 1 315.152 204 315.84 1 333.125 207 351.307 1 NAME: PGE2; LC-ESI-QIT; MS2; CE PRECURSORMZ: 351.217694 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC(C(O)1)C(CC=CCCCC(O)=O)C(=O)C1 INCHI: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 INCHIKEY: InChIKey=FROBCXTULYFHEJ-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C20H32O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000346; CAS 363-24-6; CAYMAN 14010; CHEBI 15551; KEGG C00584; LIPIDBANK XPR1401; NIKKAJI J9.243F; PUBCHEM 3863; Comment: PrecursorMz=351.217694, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=35 V Num Peaks: 132 95.28 2 97.2 2 106.16 1 107.091 6 108.8 4 109.077 26 111.14 1 113.07 20 119.04 1 119.2 1 121.12 13 122.8 1 133.12 2 135.115 15 137.06 8 141.12 1 142.96 1 143.12 1 145.143 8 147.13 4 147.36 1 149.2 2 152.96 1 159.105 19 159.44 3 160.16 1 160.4 2 161.13 24 161.44 2 162 1 162.22 1 163.187 28 164.64 1 165.213 3 171.158 21 171.44 2 172.22 3 173.127 29 173.36 2 174.192 7 175.161 138 175.76 4 176 1 176.382 9 176.96 1 177.2 7 178.72 1 180.8 1 181.12 1 181.28 2 183.12 3 183.28 1 185.178 15 185.92 1 186.16 3 186.48 1 187.177 65 188.08 8 188.24 2 188.56 4 189.169 419 189.672 5 189.92 2 190.24 7 190.4 3 190.56 3 190.76 1 191.154 74 192.32 2 193.133 6 193.44 1 197.04 1 199.12 7 199.92 1 200.24 3 201.184 7 202 1 203.148 31 203.867 1 204.129 38 205.2 2 205.68 1 206.16 11 207.109 8 209.12 4 213.12 10 214.08 1 214.24 2 215.055 9 216.16 1 217.181 177 218.2 4 219.04 3 219.28 1 221.147 6 223.12 4 227.12 1 227.36 2 229.04 5 229.24 17 229.52 2 230.16 1 231.12 7 233.12 4 235.17 119 237.04 1 239.2 1 241.12 7 242.36 1 243.138 38 244.08 1 247.12 3 253.233 23 255.147 5 255.389 2 256.16 3 269.18 37 271.169 999 271.864 4 272.104 3 272.38 1 272.56 2 273.154 7 276.08 1 279.04 2 279.2 3 287.04 3 289.12 9 291.28 3 297.12 18 315.126 91 333.156 61 NAME: PGE2; LC-ESI-QIT; MS2; CE PRECURSORMZ: 351.217694 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC(C(O)1)C(CC=CCCCC(O)=O)C(=O)C1 INCHI: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 INCHIKEY: InChIKey=FROBCXTULYFHEJ-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C20H32O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000347; CAS 363-24-6; CAYMAN 14010; CHEBI 15551; KEGG C00584; LIPIDBANK XPR1401; NIKKAJI J9.243F; PUBCHEM 3863; Comment: PrecursorMz=351.217694, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=40 V Num Peaks: 75 95.107 15 107.027 29 109.103 48 113.084 34 121.12 46 123.12 6 133.08 6 135.073 32 145.04 23 147.04 11 149.04 6 154.96 4 157.017 34 159.08 55 161.104 74 163.153 57 171.104 31 173.105 48 175.103 208 177.12 11 179.12 4 184.96 6 185.12 17 186.08 31 187.091 105 187.36 15 188.16 15 189.11 768 189.68 6 190.08 4 191.146 166 193.2 6 199.04 29 200.08 8 201.16 11 203.12 44 203.36 11 204.075 90 205.12 6 206.08 17 207.04 8 209.04 8 213.07 40 213.44 6 214.103 8 215.04 8 215.223 6 217.111 307 219.28 8 221.093 8 225.04 6 227.12 17 228.24 8 229.14 59 231.14 10 235.124 103 235.36 11 238.24 4 241.04 11 243.093 67 243.36 4 253.2 21 255.12 8 269.2 80 271.158 999 273.04 15 283.36 6 289.2 6 291.04 10 297.04 15 297.3 8 307.2 4 315.071 74 333.2 13 351.2 4 NAME: PGE2; LC-ESI-QIT; MS2; CE PRECURSORMZ: 351.217694 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC(C(O)1)C(CC=CCCCC(O)=O)C(=O)C1 INCHI: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 INCHIKEY: InChIKey=FROBCXTULYFHEJ-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C20H32O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000348; CAS 363-24-6; CAYMAN 14010; CHEBI 15551; KEGG C00584; LIPIDBANK XPR1401; NIKKAJI J9.243F; PUBCHEM 3863; Comment: PrecursorMz=351.217694, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=45 V Num Peaks: 51 107.04 26 109.083 113 113.12 36 121.12 97 123.04 20 131.12 26 133.12 15 134.88 10 135.075 46 135.52 10 137.06 15 147.107 36 157.056 77 159.128 67 161.04 92 163.04 31 163.2 26 168.96 26 171.04 67 173.107 92 173.92 15 175.111 210 175.36 20 177.12 20 185.04 87 187.032 61 187.2 41 188.72 41 189.105 999 191.12 164 199.04 36 203.224 51 204.08 56 204.24 46 206.08 31 213.04 102 213.2 36 214.14 15 217.086 338 227.213 36 229.04 102 231.12 15 235.12 41 235.28 20 241.04 15 243.16 97 253.04 41 253.36 15 269.2 82 271.156 620 289.12 10 NAME: PGE2; LC-ESI-QIT; MS2; CE PRECURSORMZ: 351.217694 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC(C(O)1)C(CC=CCCCC(O)=O)C(=O)C1 INCHI: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 INCHIKEY: InChIKey=FROBCXTULYFHEJ-UHFFFAOYNA-N COLLISIONENERGY: 50 FORMULA: C20H32O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000349; CAS 363-24-6; CAYMAN 14010; CHEBI 15551; KEGG C00584; LIPIDBANK XPR1401; NIKKAJI J9.243F; PUBCHEM 3863; Comment: PrecursorMz=351.217694, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=50 V Num Peaks: 58 80.88 19 92.96 67 95.04 38 106 19 106.72 48 107.067 152 109.077 219 113.12 67 118.933 57 119.2 19 121.04 162 130.88 38 131.16 19 132.88 67 133.12 19 135.04 38 135.28 19 141.12 114 145.063 181 145.92 19 147.072 86 151.04 38 156.88 29 157.074 133 159.104 323 161.104 514 162.16 19 163.086 143 171.04 114 172 29 173.028 238 175.12 409 183.04 38 185.04 276 187.091 428 188.06 38 189.099 999 189.42 29 191.12 86 198 29 199.2 48 199.92 38 202.32 29 203.04 57 204.16 29 213.08 86 215.12 86 215.26 29 217.129 352 229.04 57 240.96 38 241.152 57 243.12 152 253.04 57 253.36 86 269.12 171 271.168 352 271.52 57 NAME: PGE2; LC-ESI-QIT; MS2; CE PRECURSORMZ: 351.217694 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC(C(O)1)C(CC=CCCCC(O)=O)C(=O)C1 INCHI: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 INCHIKEY: InChIKey=FROBCXTULYFHEJ-UHFFFAOYNA-N COLLISIONENERGY: 55 FORMULA: C20H32O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000350; CAS 363-24-6; CAYMAN 14010; CHEBI 15551; KEGG C00584; LIPIDBANK XPR1401; NIKKAJI J9.243F; PUBCHEM 3863; Comment: PrecursorMz=351.217694, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=55 V Num Peaks: 56 84.88 39 94.88 98 95.04 176 106 176 106.88 176 107.12 372 109.12 588 112.88 78 113.147 274 118.96 470 121.09 784 123.04 39 123.28 39 131.069 274 132.16 59 133.04 137 135.049 451 143.12 98 145.04 470 145.2 196 147.019 451 156.053 137 157.029 646 158.16 78 158.88 59 159.12 490 160.16 39 160.8 39 161.069 901 161.28 176 163.04 98 170.995 392 171.216 157 173.114 392 175.126 255 183.053 118 185.184 353 187.043 862 189.097 999 190.96 137 191.12 137 198.96 98 199.12 176 203.04 137 204 98 213.05 646 215.2 176 217.084 490 225.16 39 229.08 78 241.22 118 243.16 157 255.12 78 271.04 59 271.28 98 297.04 98 NAME: PGE2; LC-ESI-QIT; MS2; CE PRECURSORMZ: 351.217694 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC(C(O)1)C(CC=CCCCC(O)=O)C(=O)C1 INCHI: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 INCHIKEY: InChIKey=FROBCXTULYFHEJ-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C20H32O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000351; CAS 363-24-6; CAYMAN 14010; CHEBI 15551; KEGG C00584; LIPIDBANK XPR1401; NIKKAJI J9.243F; PUBCHEM 3863; Comment: PrecursorMz=351.217694, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=60 V Num Peaks: 53 56.56 58 91.12 29 92.84 58 93.07 72 95.04 145 96.96 43 97.12 58 106.4 29 106.88 203 107.124 420 108.32 29 109.04 391 113.12 217 119.04 319 121.019 738 123.28 43 131.04 174 133.04 174 135.08 261 140.96 87 143.06 217 145.078 999 147.04 159 149.04 29 156 43 157.067 579 159.04 333 161.067 782 161.36 29 163.12 58 169.15 72 171.102 608 173.045 391 175.136 188 183.04 87 184.16 43 185.029 246 187.04 203 187.2 362 189.068 405 199.093 188 203.12 43 204 58 204.4 58 205.2 29 213.069 232 217.04 145 229.12 29 239.2 29 241.04 43 241.2 72 243.2 29 252.96 58 NAME: PGF2a; LC-ESI-QIT; MS2; CE PRECURSORMZ: 353.233344 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC(C(O)1)C(CC=CCCCC(O)=O)C(O)C1 INCHI: InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17-,18+,19-/m0/s1 INCHIKEY: InChIKey=ZSDSQXJSNMTJDA-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C20H34O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000352; CAS 551-11-1; CAYMAN 16010; CHEBI 15553; KEGG C00639; LIPIDBANK XPR1501; NIKKAJI J9.246K; PUBCHEM 3912; Comment: PrecursorMz=353.233344, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=20 V Num Peaks: 61 153.2 1 165.28 1 165.44 1 170.96 1 171.2 2 171.52 2 172.4 1 172.64 1 173.233 6 191.04 1 191.44 2 192.74 2 193.286 9 194.56 1 195.28 1 209.583 3 210.88 1 217.365 4 217.667 1 219.416 2 221.12 4 221.28 4 221.52 1 222 1 235.442 7 247.593 10 254.4 1 255.55 9 256.16 1 256.56 1 263.56 1 273.6 16 273.84 1 274.48 1 274.72 1 281.653 1 290.96 3 291.523 23 292.08 1 292.56 3 292.88 1 299.467 6 299.92 1 308.88 2 309.554 80 310.218 4 310.56 3 310.856 2 317.2 2 317.568 15 317.92 2 318.24 1 318.947 1 328.853 1 335.501 30 336.429 5 353.142 999 354.006 25 354.811 6 355.065 2 355.92 1 NAME: PGF2a; LC-ESI-QIT; MS2; CE PRECURSORMZ: 353.233344 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC(C(O)1)C(CC=CCCCC(O)=O)C(O)C1 INCHI: InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17-,18+,19-/m0/s1 INCHIKEY: InChIKey=ZSDSQXJSNMTJDA-UHFFFAOYSA-N COLLISIONENERGY: 25 FORMULA: C20H34O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000353; CAS 551-11-1; CAYMAN 16010; CHEBI 15553; KEGG C00639; LIPIDBANK XPR1501; NIKKAJI J9.246K; PUBCHEM 3912; Comment: PrecursorMz=353.233344, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=25 V Num Peaks: 148 111.113 3 147.12 1 163.22 1 163.44 2 164.72 1 165.272 13 166 1 170.674 1 170.88 1 171.348 32 172.064 1 172.331 2 172.794 6 173.266 21 173.84 1 174.213 1 174.48 1 174.64 1 175.12 1 175.28 1 177.216 1 179.12 1 179.312 1 180.72 1 181.302 7 181.68 1 182 1 182.32 1 183.303 1 185.263 2 191.367 23 192.064 2 192.52 2 193.351 74 194.337 8 194.885 3 195.474 2 195.84 2 196.018 1 197.36 1 198.32 1 198.8 1 199.12 1 199.36 2 199.933 2 201.44 5 202.08 1 204.4 1 205.28 1 207.28 1 207.44 1 208.56 1 209.351 15 210.02 1 211.2 3 211.36 4 211.52 2 216.96 4 217.336 30 218.064 1 218.24 1 218.924 1 219.405 14 220 1 220.32 1 220.74 2 221.323 17 221.968 1 222.48 1 222.96 1 223.36 1 227.52 1 228.862 1 229.144 1 229.33 3 229.52 2 231.68 1 234.72 1 235.336 25 235.92 1 236.474 2 237.04 1 237.208 1 237.492 3 245.382 4 247.44 59 248.16 1 248.4 3 248.72 1 248.88 1 249.166 1 253.333 3 253.557 1 255.468 33 256.213 2 257.36 1 263.506 15 265.431 7 267.12 1 271.12 1 272.88 1 273.04 3 273.46 56 274.08 2 274.4 5 281.28 4 281.458 6 289.04 1 289.538 3 290.48 1 290.8 1 291.468 130 292.024 14 292.249 11 292.4 9 292.704 4 292.88 1 293.28 2 293.488 1 295.12 1 295.44 1 299.456 33 300.16 4 300.72 1 307.2 1 307.44 1 309.421 373 310.076 25 310.448 15 310.72 12 311.04 6 311.366 4 311.587 1 311.82 1 315.28 1 317.418 70 317.991 1 318.631 6 329.6 1 329.76 1 335.38 107 336.48 2 336.731 2 337.36 1 353.163 999 354.052 6 354.429 2 354.8 1 NAME: PGF2a; LC-ESI-QIT; MS2; CE PRECURSORMZ: 353.233344 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC(C(O)1)C(CC=CCCCC(O)=O)C(O)C1 INCHI: InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17-,18+,19-/m0/s1 INCHIKEY: InChIKey=AHTPATJNIAFOLR-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C20H34O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000354; CAS 551-11-1; CAYMAN 16010; CHEBI 15553; KEGG C00639; LIPIDBANK XPR1501; NIKKAJI J9.246K; PUBCHEM 3912; Comment: PrecursorMz=353.233344, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=30 V Num Peaks: 194 83.04 1 99.04 1 111.067 21 112.93 2 113.12 1 115.12 1 119.08 3 123.12 3 127.12 1 137.248 1 147.04 1 147.44 1 148.24 1 149.92 2 153.2 2 158.08 1 159.44 1 161.12 2 161.253 1 162.16 1 163.249 4 163.52 1 165.242 92 166.08 2 166.4 3 167.143 5 167.52 1 169.04 1 169.2 1 170.64 2 171.221 122 171.84 4 172.588 13 173.272 50 174.16 2 174.32 1 174.56 1 174.96 1 175.24 11 175.935 2 176.16 1 176.38 1 177.04 2 177.6 1 179.12 2 179.293 1 180.24 1 180.44 1 180.667 2 180.8 1 181.242 30 182 1 183.23 7 185.256 8 185.6 1 186.96 2 188.24 1 188.96 1 189.1 1 190.4 1 191.28 83 191.91 2 192.08 1 192.48 3 192.648 2 193.241 330 193.837 11 194.171 21 194.64 2 194.904 5 195.157 7 195.36 1 195.52 2 195.84 3 196.08 1 196.72 2 196.88 1 197.04 1 197.32 3 199 2 199.407 4 199.84 1 201.04 3 201.326 5 201.6 1 202.4 1 202.58 1 202.8 1 203.187 1 203.36 1 205.285 7 205.92 1 207.152 1 207.324 6 208.24 1 209.253 67 210.04 1 210.48 1 210.72 2 211.293 26 217.26 73 217.92 1 218.16 1 218.48 1 218.853 1 219.27 48 219.905 2 220.213 1 221.22 33 221.76 1 222.06 1 227.04 1 227.253 1 229.316 32 229.68 2 229.84 1 230.01 1 230.74 1 231.44 1 235.256 52 236.16 1 237.269 15 238 1 238.34 1 245.331 9 246 1 247.3 252 247.968 11 248.24 6 248.536 4 248.989 2 249.262 1 249.44 1 250.24 1 253.236 9 255.279 81 255.984 2 256.56 2 256.944 2 257.394 3 257.68 1 261.36 5 263.281 63 263.935 3 264.338 1 264.8 1 265.262 21 265.76 1 266.4 1 267.68 1 271.2 1 271.36 1 273.287 168 274 2 274.24 4 274.48 4 275.12 1 275.28 1 275.5 1 275.86 1 279.12 1 279.328 3 281.286 55 282.08 1 289.276 17 291.293 456 291.993 25 292.32 15 292.513 7 292.714 4 292.96 3 293.22 2 294.16 1 299.256 87 299.92 2 300.4 1 300.64 1 301.2 1 307.152 2 307.36 1 309.232 999 309.957 21 310.24 6 310.808 3 311.12 2 317.228 126 318 4 318.64 1 333.52 1 335.259 127 336 1 336.48 1 353.148 864 353.92 2 NAME: PGF2a; LC-ESI-QIT; MS2; CE PRECURSORMZ: 353.233344 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC(C(O)1)C(CC=CCCCC(O)=O)C(O)C1 INCHI: InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17-,18+,19-/m0/s1 INCHIKEY: InChIKey=AHTPATJNIAFOLR-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C20H34O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000355; CAS 551-11-1; CAYMAN 16010; CHEBI 15553; KEGG C00639; LIPIDBANK XPR1501; NIKKAJI J9.246K; PUBCHEM 3912; Comment: PrecursorMz=353.233344, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=35 V Num Peaks: 131 71.12 1 83.04 1 83.24 1 97.12 4 98.96 1 109.28 2 110.8 6 111.051 53 111.44 2 113.15 4 119.04 1 119.28 2 123.04 2 125.2 3 127.147 3 137.36 1 139.12 3 144.96 3 147.143 15 149.1 2 149.36 3 150.96 2 151.2 3 153.12 5 153.36 2 155.12 2 159.12 3 161.04 2 162.32 1 163.139 20 164.64 2 165.151 250 165.744 4 166.213 6 166.4 8 167.192 23 171.136 221 171.76 4 172.06 2 172.387 4 173.192 73 173.76 2 174.32 3 174.8 3 175.187 23 177.04 2 177.2 5 179.223 5 180.187 8 181.181 98 182.16 2 183.14 9 184.88 3 185.167 24 185.44 4 187.3 2 187.44 3 189.12 4 191.14 135 193.167 999 193.778 23 194.06 6 194.313 7 194.504 8 195.2 8 195.84 3 196.08 2 197.133 4 199.2 11 201.145 20 201.52 2 203.04 1 205.2 16 207.04 4 207.264 4 209.146 123 210.16 3 211.182 54 211.52 1 212.08 1 217.146 53 217.36 8 219.218 81 220.8 2 221.196 39 227.25 7 228.96 10 229.221 91 230.32 2 231.12 3 231.36 3 233.12 3 235.17 51 235.88 1 237.2 18 237.44 3 238.05 7 238.32 3 245.151 29 247.239 539 247.872 4 248.08 4 248.22 8 253.2 3 255.186 121 255.84 2 257.2 2 261.25 10 263.223 183 264.16 2 265.213 35 271.04 3 273.185 250 273.84 2 274 1 274.48 3 275.12 3 279.2 9 281.209 97 289.19 27 289.52 3 291.165 627 291.92 4 299.167 103 299.5 2 307.2 3 309.139 730 309.84 3 317.166 77 335.184 66 353.144 313 NAME: PGF2a; LC-ESI-QIT; MS2; CE PRECURSORMZ: 353.233344 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC(C(O)1)C(CC=CCCCC(O)=O)C(O)C1 INCHI: InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17-,18+,19-/m0/s1 INCHIKEY: InChIKey=AHTPATJNIAFOLR-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C20H34O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000356; CAS 551-11-1; CAYMAN 16010; CHEBI 15553; KEGG C00639; LIPIDBANK XPR1501; NIKKAJI J9.246K; PUBCHEM 3912; Comment: PrecursorMz=353.233344, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=40 V Num Peaks: 62 81.04 3 82.88 3 83.12 8 96.88 3 97.04 5 111.017 27 113.12 9 137.04 6 137.2 3 139.12 3 139.36 5 147.12 19 149.1 6 151.2 9 163.12 27 165.128 242 167.2 27 171.081 199 173.08 74 175.176 11 179.12 11 180.08 16 180.32 9 181.154 135 183.2 8 189.147 8 191.191 75 193.117 999 193.44 20 201.15 8 205.04 16 207.2 11 209.092 90 211.12 24 215.04 3 217.112 53 219.149 82 221.04 6 228.88 5 229.16 101 235.04 3 235.28 6 237.28 13 238.08 5 245.12 27 247.147 504 255.144 99 261.16 16 263.151 141 263.36 22 265.133 11 273.159 137 273.44 5 279.12 6 281.167 86 289.2 3 291.14 281 299.12 38 309.136 206 317.12 9 335.04 5 353.065 24 NAME: PGF2a; LC-ESI-QIT; MS2; CE PRECURSORMZ: 353.233344 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC(C(O)1)C(CC=CCCCC(O)=O)C(O)C1 INCHI: InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17-,18+,19-/m0/s1 INCHIKEY: InChIKey=AHTPATJNIAFOLR-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C20H34O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000357; CAS 551-11-1; CAYMAN 16010; CHEBI 15553; KEGG C00639; LIPIDBANK XPR1501; NIKKAJI J9.246K; PUBCHEM 3912; Comment: PrecursorMz=353.233344, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=45 V Num Peaks: 51 83.04 20 93.12 17 96.96 9 97.2 6 111.2 12 113.28 6 119.04 12 136.96 9 137.147 12 147.04 29 147.28 14 149.12 14 153.04 17 161.12 6 163.12 61 163.36 14 165.12 336 167.28 12 171.092 156 173.14 43 175.05 46 176.96 12 177.2 6 180 23 181.126 52 189.12 14 191.127 72 193.098 999 194.96 12 201.18 26 209.12 17 211.055 29 216.983 12 217.28 12 219.088 98 227.2 6 229.19 139 238.08 12 245.04 67 247.148 388 248.08 6 255.04 14 255.2 9 263.137 116 265.2 14 273.14 67 281.04 26 281.2 23 291.156 87 299.2 12 309.2 12 NAME: PGF2a; LC-ESI-QIT; MS2; CE PRECURSORMZ: 353.233344 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC(C(O)1)C(CC=CCCCC(O)=O)C(O)C1 INCHI: InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17-,18+,19-/m0/s1 INCHIKEY: InChIKey=AHTPATJNIAFOLR-UHFFFAOYSA-N COLLISIONENERGY: 50 FORMULA: C20H34O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000358; CAS 551-11-1; CAYMAN 16010; CHEBI 15553; KEGG C00639; LIPIDBANK XPR1501; NIKKAJI J9.246K; PUBCHEM 3912; Comment: PrecursorMz=353.233344, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=50 V Num Peaks: 52 79.52 14 83.093 28 99.2 23 109.12 9 110.88 28 112.96 9 113.2 19 115.12 9 118.88 9 119.12 28 120.96 14 122.96 19 125.24 14 141.12 19 145 28 147.12 69 149.063 28 163.07 69 165.124 384 167.04 14 167.2 37 171.12 32 173.04 32 173.28 14 175.12 60 176.32 9 177.04 28 179.04 23 179.22 14 180.08 9 181.04 32 187.04 14 191.12 28 193.107 999 201.12 23 205.088 42 211.04 28 213.12 14 217.2 19 219.175 148 229.156 157 245.171 74 247.165 264 247.52 14 254.96 19 255.12 23 263.176 157 273.2 23 279.12 9 291.04 14 291.2 9 309.2 14 NAME: PGF2a; LC-ESI-QIT; MS2; CE PRECURSORMZ: 353.233344 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC(C(O)1)C(CC=CCCCC(O)=O)C(O)C1 INCHI: InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17-,18+,19-/m0/s1 INCHIKEY: InChIKey=AHTPATJNIAFOLR-UHFFFAOYSA-N COLLISIONENERGY: 55 FORMULA: C20H34O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000359; CAS 551-11-1; CAYMAN 16010; CHEBI 15553; KEGG C00639; LIPIDBANK XPR1501; NIKKAJI J9.246K; PUBCHEM 3912; Comment: PrecursorMz=353.233344, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=55 V Num Peaks: 46 70.88 17 80.8 33 81.04 25 83.067 175 93.12 42 97.04 25 97.2 17 109.12 67 111.12 42 112.987 58 113.2 25 119.2 50 123.04 33 125.12 42 135.04 17 135.28 17 147.086 125 149.28 42 159.12 17 161.04 50 162.88 17 163.2 58 165.147 674 170.99 42 171.12 42 173.06 133 175.12 58 177.2 42 180 17 181.2 50 187.04 33 189.12 33 191.08 67 193.077 999 201.13 100 211.04 50 219.128 133 227.2 17 229.147 133 229.36 33 243.12 25 245.12 25 247.072 133 247.2 50 263.04 25 263.2 33 NAME: PGF2a; LC-ESI-QIT; MS2; CE PRECURSORMZ: 353.233344 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC(C(O)1)C(CC=CCCCC(O)=O)C(O)C1 INCHI: InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17-,18+,19-/m0/s1 INCHIKEY: InChIKey=AHTPATJNIAFOLR-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C20H34O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000360; CAS 551-11-1; CAYMAN 16010; CHEBI 15553; KEGG C00639; LIPIDBANK XPR1501; NIKKAJI J9.246K; PUBCHEM 3912; Comment: PrecursorMz=353.233344, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=60 V Num Peaks: 44 70.8 46 81.08 46 82.8 35 90.8 35 92.88 35 93.04 46 107.04 23 110.96 35 112.96 46 113.12 35 117.04 46 119.058 267 120 23 122.96 35 137.28 23 139.12 35 144.08 35 145.12 58 147.069 163 148.24 23 149.2 23 151.12 58 155.04 35 161.04 93 163.04 221 165.091 999 170.96 58 173.04 46 175.072 70 181.12 35 189.12 58 191.12 81 192.88 139 193.101 523 201.04 116 201.173 116 219.04 116 224.96 23 227.04 23 229.12 23 229.28 46 245.04 81 247.093 46 263.12 23 NAME: PGJ2; LC-ESI-QIT; MS2; CE PRECURSORMZ: 333.207134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC(C(=O)1)C(CC=CCCCC(O)=O)C=C1 INCHI: InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1 INCHIKEY: InChIKey=AHTPATJNIAFOLR-UHFFFAOYSA-N COLLISIONENERGY: 10 FORMULA: C20H30O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000361; CAS 60203-57-8; CAYMAN 18500; CHEBI 27485; KEGG C05957; LIPIDBANK XPR1901; NIKKAJI J39.531E; PUBCHEM 8241; Comment: PrecursorMz=333.207134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=10 V Num Peaks: 20 189.2 1 217.247 4 229.12 1 253.12 1 253.52 1 255.2 1 271.24 820 271.911 29 272.545 15 272.8 12 272.981 2 273.262 6 273.44 2 274 1 274.24 1 274.88 1 297.262 7 315.122 999 316.08 1 316.24 1 NAME: PGJ2; LC-ESI-QIT; MS2; CE PRECURSORMZ: 333.207134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC(C(=O)1)C(CC=CCCCC(O)=O)C=C1 INCHI: InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1 INCHIKEY: InChIKey=AHTPATJNIAFOLR-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C20H30O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000362; CAS 60203-57-8; CAYMAN 18500; CHEBI 27485; KEGG C05957; LIPIDBANK XPR1901; NIKKAJI J39.531E; PUBCHEM 8241; Comment: PrecursorMz=333.207134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=15 V Num Peaks: 26 158.08 1 161.2 1 163.12 1 203.185 4 217.253 5 217.52 1 229.12 1 229.36 1 253.12 1 253.28 1 253.6 1 255.28 1 269.2 2 271.225 999 271.914 51 272.261 28 272.544 23 272.979 15 273.336 9 273.642 4 297.125 6 297.44 1 299.17 2 315.115 949 315.9 1 316.24 1 NAME: PGJ2; LC-ESI-QIT; MS2; CE PRECURSORMZ: 333.207134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC(C(=O)1)C(CC=CCCCC(O)=O)C=C1 INCHI: InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1 INCHIKEY: InChIKey=AHTPATJNIAFOLR-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C20H30O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000363; CAS 60203-57-8; CAYMAN 18500; CHEBI 27485; KEGG C05957; LIPIDBANK XPR1901; NIKKAJI J39.531E; PUBCHEM 8241; Comment: PrecursorMz=333.207134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=20 V Num Peaks: 25 158 1 158.24 1 176.96 1 203.14 26 209.213 1 215.253 1 217.25 17 218.4 1 219.2 1 229.18 3 229.36 1 231.13 1 243.209 4 253.234 2 255.187 2 269.32 2 271.184 999 271.947 18 272.462 4 272.64 1 272.92 1 273.2 1 297.17 19 315.119 498 316 1 NAME: PGJ2; LC-ESI-QIT; MS2; CE PRECURSORMZ: 333.207134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC(C(=O)1)C(CC=CCCCC(O)=O)C=C1 INCHI: InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1 INCHIKEY: InChIKey=AHTPATJNIAFOLR-UHFFFAOYSA-N COLLISIONENERGY: 25 FORMULA: C20H30O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000364; CAS 60203-57-8; CAYMAN 18500; CHEBI 27485; KEGG C05957; LIPIDBANK XPR1901; NIKKAJI J39.531E; PUBCHEM 8241; Comment: PrecursorMz=333.207134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=25 V Num Peaks: 57 109.12 1 145.12 1 158.114 8 161.12 2 163.12 2 171.04 1 173.131 3 175.24 2 177.2 1 185.08 1 186 1 187.2 1 188.24 1 189.147 4 190 1 191.12 1 193.33 1 199.2 1 201.2 1 201.36 1 203.175 76 204.112 3 204.42 1 205.2 2 209.04 3 209.2 1 213.04 2 215.206 5 215.467 1 216.16 1 217.165 31 218 2 218.267 1 218.56 1 219.12 1 220.1 1 225.1 1 227.12 1 229.237 8 230.16 1 231.04 2 241.28 2 243.205 16 243.6 1 245.09 1 253.196 8 255.182 4 256.08 1 269.229 7 271.159 999 271.94 8 272.24 2 272.8 1 273.04 1 297.135 39 313.12 1 315.128 230 NAME: PGJ2; LC-ESI-QIT; MS2; CE PRECURSORMZ: 333.207134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC(C(=O)1)C(CC=CCCCC(O)=O)C=C1 INCHI: InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1 INCHIKEY: InChIKey=AHTPATJNIAFOLR-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C20H30O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000365; CAS 60203-57-8; CAYMAN 18500; CHEBI 27485; KEGG C05957; LIPIDBANK XPR1901; NIKKAJI J39.531E; PUBCHEM 8241; Comment: PrecursorMz=333.207134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=30 V Num Peaks: 80 95.04 2 109.013 1 121.2 2 145.04 4 145.28 1 147.12 5 149.16 1 158.086 16 159.096 3 160 1 161.2 3 163.14 1 163.36 2 165.227 1 171.053 7 173.04 8 175.129 4 176.96 1 177.2 1 177.44 1 185.067 4 186 3 186.183 1 187.113 5 187.76 1 188.195 3 189.154 15 190.067 2 191.04 1 191.2 2 193.12 2 193.28 2 199.12 1 200 1 200.19 3 201.04 5 201.36 1 203.163 236 203.733 1 203.95 1 204.4 2 204.56 1 204.8 1 205.155 5 207.04 1 209.109 4 213.147 2 214.16 2 215.169 12 217.135 50 221.12 3 225.92 1 227.11 2 228.08 1 228.24 5 229.18 23 229.6 1 230.08 2 231.131 5 241.176 12 242.72 1 243.175 49 243.84 1 245.12 1 245.28 1 253.13 16 254.16 1 255.191 7 269.171 22 271.157 999 271.92 4 272.08 1 272.48 1 272.72 1 273.28 1 296.8 1 297.143 55 313.04 1 314.72 1 315.135 89 NAME: PGJ2; LC-ESI-QIT; MS2; CE PRECURSORMZ: 333.207134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC(C(=O)1)C(CC=CCCCC(O)=O)C=C1 INCHI: InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1 INCHIKEY: InChIKey=AHTPATJNIAFOLR-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C20H30O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000366; CAS 60203-57-8; CAYMAN 18500; CHEBI 27485; KEGG C05957; LIPIDBANK XPR1901; NIKKAJI J39.531E; PUBCHEM 8241; Comment: PrecursorMz=333.207134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=35 V Num Peaks: 67 94.72 2 95.12 8 109.09 9 119.12 5 121.02 3 123.04 3 143.04 2 145.03 21 147.2 7 158.024 22 159.12 3 159.28 2 160.08 3 160.32 2 161.04 10 163.12 7 165.2 2 170.8 2 171.025 22 173.102 41 175.1 35 177.12 6 185.049 28 187.148 29 188 5 189.069 34 191.04 14 193.28 2 199.2 22 200 7 201.08 18 203.121 521 203.68 2 205.133 6 208.88 3 209.04 10 209.2 2 212.08 2 212.96 2 213.2 8 214 2 215.126 18 215.44 3 217.125 82 220.08 2 223.147 3 224.987 17 227.12 5 228 9 229.152 62 229.76 2 230 2 230.98 2 231.28 3 241.08 30 243.147 97 252.88 2 253.126 20 255.064 25 256.16 2 269.153 18 271.153 999 271.92 2 272.08 2 279.12 2 297.099 90 315.116 41 NAME: PGJ2; LC-ESI-QIT; MS2; CE PRECURSORMZ: 333.207134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC(C(=O)1)C(CC=CCCCC(O)=O)C=C1 INCHI: InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1 INCHIKEY: InChIKey=AHTPATJNIAFOLR-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C20H30O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000367; CAS 60203-57-8; CAYMAN 18500; CHEBI 27485; KEGG C05957; LIPIDBANK XPR1901; NIKKAJI J39.531E; PUBCHEM 8241; Comment: PrecursorMz=333.207134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=40 V Num Peaks: 51 83.04 5 106 7 109.04 10 118.96 19 121.107 19 142.96 7 145.084 79 145.28 5 147.107 12 157.92 12 158.08 21 159.04 12 161.093 10 163.04 5 171.04 119 173.04 55 173.18 76 175.136 33 185.048 26 186 5 187.12 76 188.12 5 189.093 60 191.12 17 199.04 14 201.073 31 203.134 999 205.12 10 208.96 5 209.12 12 213.04 26 215.12 57 217.129 103 222.96 10 225.108 33 227.12 17 228 10 228.24 10 229.103 93 231.2 10 241.133 107 243.072 165 253.12 26 255.04 33 255.2 5 269.144 45 269.28 17 271.153 596 279.2 7 297.154 43 315.2 17 NAME: PGJ2; LC-ESI-QIT; MS2; CE PRECURSORMZ: 333.207134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC(C(=O)1)C(CC=CCCCC(O)=O)C=C1 INCHI: InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1 INCHIKEY: InChIKey=NXFQWRWXEYTOTK-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C20H30O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000368; CAS 60203-57-8; CAYMAN 18500; CHEBI 27485; KEGG C05957; LIPIDBANK XPR1901; NIKKAJI J39.531E; PUBCHEM 8241; Comment: PrecursorMz=333.207134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=45 V Num Peaks: 47 94.91 83 95.04 34 109.12 10 119.04 29 119.2 20 120.96 15 133.04 20 142.88 15 143.04 15 145.04 176 147.04 34 157.063 34 158.08 20 160.08 15 161.07 44 163.12 10 168.96 15 171.12 113 172.88 29 173.164 137 175.04 20 177.2 10 184.984 59 185.2 15 187.13 69 189.107 34 191.2 20 199.12 29 201.04 20 203.11 999 210.96 10 213.12 20 214.987 20 217.12 49 227.12 20 229.04 93 229.2 34 241.12 103 243.12 98 243.28 20 255.02 20 267.14 15 269.12 10 270.96 20 271.12 108 271.36 20 297.2 15 NAME: PGJ2; LC-ESI-QIT; MS2; CE PRECURSORMZ: 333.207134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC(C(=O)1)C(CC=CCCCC(O)=O)C=C1 INCHI: InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1 INCHIKEY: InChIKey=NXFQWRWXEYTOTK-UHFFFAOYSA-N COLLISIONENERGY: 50 FORMULA: C20H30O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000369; CAS 60203-57-8; CAYMAN 18500; CHEBI 27485; KEGG C05957; LIPIDBANK XPR1901; NIKKAJI J39.531E; PUBCHEM 8241; Comment: PrecursorMz=333.207134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=50 V Num Peaks: 38 91.2 48 107.04 48 109.04 111 121.11 190 143.08 95 145.091 650 147.12 32 155.12 32 156.88 48 157.12 143 158 111 159.013 63 161.06 48 168.96 63 171.08 428 173.048 349 175.14 48 183.04 63 183.2 48 185.053 190 187.04 79 189.2 32 199.12 95 199.28 48 201.04 95 203.099 999 205.12 48 213.16 159 213.36 48 215.147 63 217.2 48 227.12 32 229.2 63 241.12 48 241.36 111 243.12 79 253.28 32 270.96 48 NAME: TxB2; LC-ESI-QIT; MS2; CE PRECURSORMZ: 369.228264 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC(O1)C(CC=CCCCC(O)=O)C(O)CC(O)1 INCHI: InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1 INCHIKEY: InChIKey=NXFQWRWXEYTOTK-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C20H34O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000370; CAS 54397-85-2; CAYMAN 19030; CHEBI 28728; KEGG C05963; LIPIDBANK XPR2101; NIKKAJI J37.201C; PUBCHEM 8247; Comment: PrecursorMz=369.228264, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=20 V Num Peaks: 25 124.72 8 125.076 69 141.04 6 151.04 46 158.72 4 159.124 201 162.96 4 169.084 999 176.16 4 177.085 558 191.2 4 194.72 4 195.093 447 195.36 23 209.12 8 218.96 13 235.04 4 263.16 8 279.12 6 289.141 385 307.093 40 315.13 50 325.04 17 333.12 33 369.151 138 NAME: TxB2; LC-ESI-QIT; MS2; CE PRECURSORMZ: 369.228264 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC(O1)C(CC=CCCCC(O)=O)C(O)CC(O)1 INCHI: InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1 INCHIKEY: InChIKey=NXFQWRWXEYTOTK-UHFFFAOYSA-N COLLISIONENERGY: 25 FORMULA: C20H34O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000371; CAS 54397-85-2; CAYMAN 19030; CHEBI 28728; KEGG C05963; LIPIDBANK XPR2101; NIKKAJI J37.201C; PUBCHEM 8247; Comment: PrecursorMz=369.228264, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=25 V Num Peaks: 33 125.103 70 141.04 7 141.2 5 151.101 90 159.086 204 159.44 5 159.6 4 163.12 28 167.04 7 169.071 999 169.68 5 171.2 3 171.36 4 177.087 588 189.04 4 191.013 8 195.089 377 209.2 4 219.04 30 232.88 3 235.28 8 263.293 7 271.213 7 279.2 15 289.107 431 289.52 5 297.04 4 307.087 49 307.48 3 315.04 50 315.44 4 333.144 9 369.213 13 NAME: TxB2; LC-ESI-QIT; MS2; CE PRECURSORMZ: 369.228264 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC(O1)C(CC=CCCCC(O)=O)C(O)CC(O)1 INCHI: InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1 INCHIKEY: InChIKey=NXFQWRWXEYTOTK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C20H34O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000372; CAS 54397-85-2; CAYMAN 19030; CHEBI 28728; KEGG C05963; LIPIDBANK XPR2101; NIKKAJI J37.201C; PUBCHEM 8247; Comment: PrecursorMz=369.228264, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=30 V Num Peaks: 23 125.112 61 140.88 6 151.049 84 159.114 151 163.133 17 167.12 6 169.056 999 177.053 415 191.08 24 192.96 4 195.084 268 208.96 11 227.04 6 233.04 6 235.04 6 245.04 13 263.12 13 279.107 15 289.12 205 289.52 6 307.04 4 307.2 6 369.12 11 NAME: TxB2; LC-ESI-QIT; MS2; CE PRECURSORMZ: 369.228264 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC(O1)C(CC=CCCCC(O)=O)C(O)CC(O)1 INCHI: InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1 INCHIKEY: InChIKey=NXFQWRWXEYTOTK-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C20H34O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000373; CAS 54397-85-2; CAYMAN 19030; CHEBI 28728; KEGG C05963; LIPIDBANK XPR2101; NIKKAJI J37.201C; PUBCHEM 8247; Comment: PrecursorMz=369.228264, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=35 V Num Peaks: 18 125.12 84 150.96 19 151.12 45 159.04 19 164.96 39 167.12 26 169.045 999 177.108 354 191.04 39 195.032 90 209.12 19 227.04 19 245.04 71 263.12 32 279.12 58 289.04 161 289.2 52 301.12 26 NAME: TxB2; LC-ESI-QIT; MS2; CE PRECURSORMZ: 369.228264 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC(O1)C(CC=CCCCC(O)=O)C(O)CC(O)1 INCHI: InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1 INCHIKEY: InChIKey=NXFQWRWXEYTOTK-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C20H34O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000374; CAS 54397-85-2; CAYMAN 19030; CHEBI 28728; KEGG C05963; LIPIDBANK XPR2101; NIKKAJI J37.201C; PUBCHEM 8247; Comment: PrecursorMz=369.228264, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=40 V Num Peaks: 5 125.04 229 125.28 42 151.04 104 169.047 999 177.053 291 NAME: TxB2; LC-ESI-QIT; MS2; CE PRECURSORMZ: 369.228264 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC(O1)C(CC=CCCCC(O)=O)C(O)CC(O)1 INCHI: InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1 INCHIKEY: InChIKey=NXFQWRWXEYTOTK-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C20H34O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000375; CAS 54397-85-2; CAYMAN 19030; CHEBI 28728; KEGG C05963; LIPIDBANK XPR2101; NIKKAJI J37.201C; PUBCHEM 8247; Comment: PrecursorMz=369.228264, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=45 V Num Peaks: 7 125.12 85 151.12 85 158.96 43 169.013 999 176.96 64 177.12 149 195.04 64 NAME: TxB2; LC-ESI-QIT; MS2; CE PRECURSORMZ: 369.228264 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC(O1)C(CC=CCCCC(O)=O)C(O)CC(O)1 INCHI: InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1 INCHIKEY: InChIKey=NXFQWRWXEYTOTK-UHFFFAOYSA-N COLLISIONENERGY: 50 FORMULA: C20H34O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000376; CAS 54397-85-2; CAYMAN 19030; CHEBI 28728; KEGG C05963; LIPIDBANK XPR2101; NIKKAJI J37.201C; PUBCHEM 8247; Comment: PrecursorMz=369.228264, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=50 V Num Peaks: 4 125.04 120 125.24 80 159.04 120 169.04 999 NAME: TxB2; LC-ESI-QIT; MS2; CE PRECURSORMZ: 369.228264 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC(O1)C(CC=CCCCC(O)=O)C(O)CC(O)1 INCHI: InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1 INCHIKEY: InChIKey=NXFQWRWXEYTOTK-UHFFFAOYSA-N COLLISIONENERGY: 55 FORMULA: C20H34O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000377; CAS 54397-85-2; CAYMAN 19030; CHEBI 28728; KEGG C05963; LIPIDBANK XPR2101; NIKKAJI J37.201C; PUBCHEM 8247; Comment: PrecursorMz=369.228264, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=55 V Num Peaks: 5 69.12 749 125.12 749 141.04 499 149.04 499 169.12 999 NAME: TxB2; LC-ESI-QIT; MS2; CE PRECURSORMZ: 369.228264 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QIT INSTRUMENT: 4000Q TRAP, Applied Biosystems Authors: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCC(O)C=CC(O1)C(CC=CCCCC(O)=O)C(O)CC(O)1 INCHI: InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1 INCHIKEY: InChIKey=NXFQWRWXEYTOTK-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C20H34O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank UT000378; CAS 54397-85-2; CAYMAN 19030; CHEBI 28728; KEGG C05963; LIPIDBANK XPR2101; NIKKAJI J37.201C; PUBCHEM 8247; Comment: PrecursorMz=369.228264, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QIT, CE=60 V Num Peaks: 3 125.12 599 159.04 599 168.88 999 NAME: Phosphatidylcholine 14 PRECURSORMZ: 764.52 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: [O-1]P(=O)(OCC(OC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCC)OCC[N+1](C)(C)C INCHI: InChI=1S/C38H76NO8P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-20-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3 INCHIKEY: InChIKey=NXFQWRWXEYTOTK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C38H76NO8P RETENTIONTIME: 19.28 IONMODE: Negative Links: MassBank UT001000; Comment: PrecursorMz=764.52, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 46 227.02 2 231.13 2 251.02 12 255.1 389 256.03 49 257.22 6 259.21 21 273.11 2 281.07 167 282.12 19 283.27 25 284.5 5 285.18 99 301.27 3 303.16 325 304.23 13 311.27 2 312.4 1 326.97 24 328.27 58 329.11 999 330.1 109 371.43 2 402.03 5 431.49 2 433.93 9 434.68 6 452.1 231 453.02 26 460.32 4 478.05 76 482.7 6 496.09 13 497.05 8 499.89 3 508.16 13 509.19 2 525.93 16 645.07 3 672.68 10 690.15 757 690.85 2 700.65 3 704.86 3 764.45 227 765.4 46 NAME: Phosphatidylcholine 14 PRECURSORMZ: 788.55 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP([O-1])(=O)OCC(OC(=O)CCC=CCC=CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)[N+1](C)(C)C INCHI: InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h21,23,27,29,38H,6-20,22,24-26,28,30-37H2,1-5H3/b23-21-,29-27- INCHIKEY: InChIKey=NXFQWRWXEYTOTK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C40H76NO8P RETENTIONTIME: 13.21 IONMODE: Negative Links: MassBank UT001001; Comment: PrecursorMz=788.55, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 227.19 3 279.54 13 283.23 6 284.17 3 327.07 22 328.18 32 476.29 3 652.85 2 680.73 3 704.95 5 713.61 128 714.21 999 726.47 11 729.2 4 755.69 5 NAME: Phosphatidylcholine 14 PRECURSORMZ: 814.55 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP([O-1])(=O)OCC(OC(=O)CCC=CCC=CCC=CCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)[N+1](C)(C)C INCHI: InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h20-21,23,25,29,31,40H,6-19,22,24,26-28,30,32-39H2,1-5H3/b21-20-,25-23-,31-29- INCHIKEY: InChIKey=NXFQWRWXEYTOTK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H78NO8P RETENTIONTIME: 14.83 IONMODE: Negative Links: MassBank UT001002; Comment: PrecursorMz=814.55, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 279.14 14 282.2 4 305.13 8 328.2 8 388.88 6 652.7 13 726.19 5 733.59 3 738.16 8 740.24 999 740.96 4 750.64 3 755.14 7 764.17 664 765.44 6 786.59 3 NAME: Phosphatidylcholine 14 PRECURSORMZ: 812.54 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP([O-1])(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)COC(=O)CCCCCCCCCCCCC)[N+1](C)(C)C INCHI: InChI=1S/C42H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h16,18,20-21,23,25,29,31,40H,6-15,17,19,22,24,26-28,30,32-39H2,1-5H3/b18-16-,21-20-,25-23-,31-29- INCHIKEY: InChIKey=VSOOBQALJVLTBH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H76NO8P RETENTIONTIME: 12.17 IONMODE: Negative Links: MassBank UT001003; Comment: PrecursorMz=812.54, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 277.39 10 303.3 7 329.2 12 534.1 4 633.15 10 635.04 4 738.05 999 738.98 21 751.65 5 753.4 6 794.37 6 NAME: Phosphatidylcholine 14 PRECURSORMZ: 810.53 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP([O-1])(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCCC)COC(=O)CCCCCCCCCCCCC)[N+1](C)(C)C INCHI: InChI=1S/C42H74NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h10,12,16,18,20-21,23,25,29,31,40H,6-9,11,13-15,17,19,22,24,26-28,30,32-39H2,1-5H3/b12-10-,18-16-,21-20-,25-23-,31-29- INCHIKEY: InChIKey=VSOOBQALJVLTBH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H74NO8P RETENTIONTIME: 9.47 IONMODE: Negative Links: MassBank UT001004; Comment: PrecursorMz=810.53, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 450.58 34 543.05 15 545.32 44 633.7 15 724.13 97 727.66 15 736.04 999 737.65 29 790.98 15 791.97 52 NAME: Phosphatidylcholine 15 PRECURSORMZ: 778.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCC)CCCCCCCCC(=O)OCC(OC(CCCCCCCCCCCCCCC)=O)COP([O-1])(=O)OCC[N+1](C)(C)C INCHI: InChI=1S/C39H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40(3,4)5)35-45-38(41)31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37H,6-36H2,1-5H3 INCHIKEY: InChIKey=VSOOBQALJVLTBH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C39H78NO8P RETENTIONTIME: 22.77 IONMODE: Negative Links: MassBank UT001005; Comment: PrecursorMz=778.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 256.95 15 283.13 38 301 19 303.34 17 513.97 7 697.12 13 704.23 999 705.37 11 NAME: Phosphatidylcholine 15 PRECURSORMZ: 802.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC(OCC(OC(=O)CCC=CCC=CCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)=O)CCCCC INCHI: InChI=1S/C41H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42(3,4)5)37-47-40(43)33-31-29-27-25-23-19-17-15-13-11-9-7-2/h22,24,28,30,39H,6-21,23,25-27,29,31-38H2,1-5H3/b24-22-,30-28- INCHIKEY: InChIKey=VSOOBQALJVLTBH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H78NO8P RETENTIONTIME: 16.13 IONMODE: Negative Links: MassBank UT001006; Comment: PrecursorMz=802.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 278.2 5 415.23 4 466.35 4 657.6 4 716.21 1 728.08 999 728.7 17 729.54 4 740.89 4 742.11 17 743.07 19 NAME: Phosphatidylcholine 15 PRECURSORMZ: 826.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP([O-1])(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)COC(=O)CCCCCCCCCCCCCC)[N+1](C)(C)C INCHI: InChI=1S/C43H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-19-17-15-13-11-9-7-2/h16,18,21-22,24,26,30,32,41H,6-15,17,19-20,23,25,27-29,31,33-40H2,1-5H3/b18-16-,22-21-,26-24-,32-30- INCHIKEY: InChIKey=VSOOBQALJVLTBH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H78NO8P RETENTIONTIME: 14.93 IONMODE: Negative Links: MassBank UT001007; Comment: PrecursorMz=826.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 418.98 3 543.99 4 707.25 2 752.11 999 753.23 31 765.28 9 766.44 39 767.15 6 NAME: Phosphatidylcholine 15 PRECURSORMZ: 824.54 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP([O-1])(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCCC)COC(=O)CCCCCCCCCCCCCC)[N+1](C)(C)C INCHI: InChI=1S/C43H76NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-19-17-15-13-11-9-7-2/h10,12,16,18,21-22,24,26,30,32,41H,6-9,11,13-15,17,19-20,23,25,27-29,31,33-40H2,1-5H3/b12-10-,18-16-,22-21-,26-24-,32-30- INCHIKEY: InChIKey=VSOOBQALJVLTBH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H76NO8P RETENTIONTIME: 11.85 IONMODE: Negative Links: MassBank UT001008; Comment: PrecursorMz=824.54, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 330.29 7 483.96 27 539.92 15 618.95 8 750.06 999 751.25 37 764.07 29 780.95 22 793.84 23 NAME: Phosphatidylcholine 15 PRECURSORMZ: 850.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O INCHI: InChI=1S/C45H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,26,28,32,34,43H,6-7,9,11-13,15,17-19,22,25,27,29-31,33,35-42H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,28-26-,34-32- INCHIKEY: InChIKey=VSOOBQALJVLTBH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H78NO8P RETENTIONTIME: 13.59 IONMODE: Negative Links: MassBank UT001010; Comment: PrecursorMz=850.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 302.62 2 327.03 6 740.09 8 762.83 3 765.36 1 776.14 999 790.34 14 791.07 12 791.79 7 NAME: Phosphatidylcholine 16 PRECURSORMZ: 792.57 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC)CCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(CCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3 INCHIKEY: InChIKey=VSOOBQALJVLTBH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C40H80NO8P RETENTIONTIME: 26.98 IONMODE: Negative Links: MassBank UT001011; CAS 2644-64-6; LIPIDBANK PGP2015; Comment: PrecursorMz=792.57, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 251.42 1 255.15 8 283.08 8 283.91 1 285.04 1 286.42 1 303.17 3 309.04 1 329.13 8 330.29 1 391.24 1 480.22 2 506.22 1 647.28 1 718.16 999 718.86 3 733.19 2 742.2 1 775.34 1 NAME: Phosphatidylcholine 16 PRECURSORMZ: 790.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC)CCCCCC(OCC(OC(CCC=CCCCCCCCCCCC)=O)COP(OCC[N+1](C)(C)C)([O-1])=O)=O INCHI: InChI=1S/C40H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h27,29,38H,6-26,28,30-37H2,1-5H3/b29-27- INCHIKEY: InChIKey=VSOOBQALJVLTBH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C40H78NO8P RETENTIONTIME: 18.57 IONMODE: Negative Links: MassBank UT001012; Comment: PrecursorMz=790.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 26 231.02 1 253.15 5 255.15 1 281.2 16 282.18 5 283.25 2 284.86 6 307.24 1 327.32 2 328.27 4 329.08 28 329.79 1 390.75 1 420.06 1 460.23 1 478.06 7 479.21 2 480.24 1 506.05 1 526.11 2 526.95 2 564.97 1 708.2 1 716.18 999 716.92 1 731.15 8 NAME: Phosphatidylcholine 16 PRECURSORMZ: 818.42 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(C(=O)CCC=CCCCCCCCCCCCCC)C(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(=O)CCCCCCCCCCCCCCC 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/h29,31,40H,6-28,30,32-39H2,1-5H3/b31-29- INCHIKEY: InChIKey=VSOOBQALJVLTBH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H82NO8P RETENTIONTIME: 25.43 IONMODE: Negative Links: MassBank UT001014; Comment: PrecursorMz=818.42, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 255.31 1 281.22 9 390.96 1 480.17 1 699.1 1 744.12 999 744.87 5 759.21 4 NAME: Phosphatidylcholine 16 PRECURSORMZ: 816.43 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP([O-1])(=O)OCC(OC(=O)CCC=CCC=CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)[N+1](C)(C)C INCHI: InChI=1S/C42H80NO8P/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/h23,25,29,31,40H,6-22,24,26-28,30,32-39H2,1-5H3/b25-23-,31-29- INCHIKEY: InChIKey=VSOOBQALJVLTBH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H80NO8P RETENTIONTIME: 19.6 IONMODE: Negative Links: MassBank UT001015; Comment: PrecursorMz=816.43, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 255.01 2 279.17 6 391.19 1 480.23 1 742.16 999 742.83 1 757.04 4 814.94 1 NAME: Phosphatidylcholine 16 PRECURSORMZ: 814.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP([O-1])(=O)OCC(OC(=O)CCC=CCC=CCC=CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)[N+1](C)(C)C INCHI: InChI=1S/C42H78NO8P/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/h18,20,23,25,29,31,40H,6-17,19,21-22,24,26-28,30,32-39H2,1-5H3/b20-18-,25-23-,31-29- INCHIKEY: InChIKey=VSOOBQALJVLTBH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H78NO8P RETENTIONTIME: 16.46 IONMODE: Negative Links: MassBank UT001016; Comment: PrecursorMz=814.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 255.11 1 277.25 9 279.25 1 331.07 2 391.11 1 413.14 3 480.25 1 503.95 1 740.22 999 741.34 2 754.42 5 755.25 7 NAME: Phosphatidylcholine 16 PRECURSORMZ: 842.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCC)CCCC=CCC=CCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(CCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h21-22,25,27,31,33,42H,6-20,23-24,26,28-30,32,34-41H2,1-5H3/b22-21-,27-25-,33-31- INCHIKEY: InChIKey=VSOOBQALJVLTBH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H82NO8P RETENTIONTIME: 21.38 IONMODE: Negative Links: MassBank UT001017; Comment: PrecursorMz=842.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 255.17 2 279.32 1 305.17 6 386.43 1 391.17 1 462.32 1 479.95 1 696.99 1 715.29 1 768.13 999 783.08 5 783.69 1 792.04 6 792.72 1 NAME: Phosphatidylcholine 16 PRECURSORMZ: 840.58 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(CCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h16,18,21-22,25,27,31,33,42H,6-15,17,19-20,23-24,26,28-30,32,34-41H2,1-5H3/b18-16-,22-21-,27-25-,33-31- INCHIKEY: InChIKey=VSOOBQALJVLTBH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H80NO8P RETENTIONTIME: 18.15 IONMODE: Negative Links: MassBank UT001018; Comment: PrecursorMz=840.58, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 255.22 1 285.19 1 303.08 11 438.92 1 456.91 1 479.92 2 695.04 1 721.37 1 766.23 999 781.12 8 NAME: Phosphatidylcholine 16 PRECURSORMZ: 838.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCC)C(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O INCHI: InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h10,12,16,18,21-22,25,27,31,33,42H,6-9,11,13-15,17,19-20,23-24,26,28-30,32,34-41H2,1-5H3/b12-10-,18-16-,22-21-,27-25-,33-31- INCHIKEY: InChIKey=RSMUVYRMZCOLBH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H78NO8P RETENTIONTIME: 14.47 IONMODE: Negative Links: MassBank UT001019; Comment: PrecursorMz=838.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 21 255.15 2 283.32 1 284.01 1 301.13 7 303.2 1 309.26 1 327.3 1 331.32 1 391.05 1 409.22 1 480.02 1 522.11 1 523.99 1 528.2 1 692.96 1 719.32 1 730.76 1 764.06 999 764.84 1 778.97 4 779.91 1 NAME: Phosphatidylcholine 16 PRECURSORMZ: 866.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(=O)CCCCCCCCCCCCCCC)=CCC=CCC=CCCCCC INCHI: InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h14,16,20-21,23-24,27,29,33,35,44H,6-13,15,17-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b16-14-,21-20-,24-23-,29-27-,35-33- INCHIKEY: InChIKey=RSMUVYRMZCOLBH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H82NO8P RETENTIONTIME: 18.47 IONMODE: Negative Links: MassBank UT001020; CAS 202647-91-4; Comment: PrecursorMz=866.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 3 698.31 3 792.12 999 847.89 4 NAME: Phosphatidylcholine 16 PRECURSORMZ: 864.21 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)CCCCCCC INCHI: InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,33,35,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,29-27-,35-33- INCHIKEY: InChIKey=RSMUVYRMZCOLBH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H80NO8P RETENTIONTIME: 16.4 IONMODE: Negative Links: MassBank UT001021; CAS 83306-24-5; LIPIDBANK PGP3017; Comment: PrecursorMz=864.21, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 255.18 1 283.03 1 327.15 4 390.99 1 480.34 1 790.07 999 790.78 4 805.05 8 NAME: Phosphatidylcholine 16 PRECURSORMZ: 788.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(OP(OCC[N+1](C)(C)C)([O-1])=O)C(COC(=O)CCC=CCCCCCCCCCCC)OC(CCC=CCCCCCCCCCCC)=O INCHI: InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h26-29,38H,6-25,30-37H2,1-5H3/b28-26-,29-27- INCHIKEY: InChIKey=RSMUVYRMZCOLBH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C40H76NO8P RETENTIONTIME: 12.54 IONMODE: Negative Links: MassBank UT001022; Comment: PrecursorMz=788.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 249.17 23 279.05 59 280.2 52 281.17 79 282.92 93 284.09 40 285.18 64 327.09 155 328.01 175 328.74 54 425.27 20 459.5 50 475.95 21 477.13 102 478.08 56 706.81 33 714.09 999 715.11 22 738.12 81 738.76 21 NAME: Phosphatidylcholine 16 PRECURSORMZ: 816.58 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CC(OC(=O)CCC=CCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)C(=O)CCC=CCCCCCCCCCCC INCHI: InChI=1S/C42H80NO8P/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/h28-31,40H,6-27,32-39H2,1-5H3/b30-28-,31-29- INCHIKEY: InChIKey=RSMUVYRMZCOLBH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H80NO8P RETENTIONTIME: 17.67 IONMODE: Negative Links: MassBank UT001023; Comment: PrecursorMz=816.58, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 283.73 23 325.23 8 327.11 21 327.95 4 504.23 12 506.01 2 742.16 999 757.26 18 766.47 14 NAME: Phosphatidylcholine 16 PRECURSORMZ: 814.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP(OCC(COC(=O)CCC=CCCCCCCCCCCC)OC(=O)CCC=CCC=CCCCCCCCCCC)([O-1])=O)[N+1](C)(C)C INCHI: InChI=1S/C42H78NO8P/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/h23,25,28-31,40H,6-22,24,26-27,32-39H2,1-5H3/b25-23-,30-28-,31-29- INCHIKEY: InChIKey=RSMUVYRMZCOLBH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H78NO8P RETENTIONTIME: 13.48 IONMODE: Negative Links: MassBank UT001024; Comment: PrecursorMz=814.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 253.34 2 255.18 1 279.15 13 283.07 1 285.29 1 305.12 2 306.42 2 308.2 1 327.03 7 327.95 3 388.93 1 503.37 1 505.24 1 669.31 1 727.96 1 740.14 999 740.9 4 754.94 4 755.63 1 764.2 2 NAME: Phosphatidylcholine 16 PRECURSORMZ: 812.54 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COC(=O)CCC=CCCCCCCCCCCC)(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCC=CCC=CCC=CCCCCCCC INCHI: InChI=1S/C42H76NO8P/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/h18,20,23,25,28-31,40H,6-17,19,21-22,24,26-27,32-39H2,1-5H3/b20-18-,25-23-,30-28-,31-29- INCHIKEY: InChIKey=RSMUVYRMZCOLBH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H76NO8P RETENTIONTIME: 10.47 IONMODE: Negative Links: MassBank UT001025; Comment: PrecursorMz=812.54, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 277.26 27 303.12 13 304.03 12 449.42 12 496.96 22 500.16 12 711.8 6 724.27 14 738.06 999 753.42 5 761.87 18 762.59 62 770.1 10 780.31 25 NAME: Phosphatidylcholine 16 PRECURSORMZ: 838.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(=O)CCC=CCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)=O INCHI: InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h16,18,21-22,25,27,30-33,42H,6-15,17,19-20,23-24,26,28-29,34-41H2,1-5H3/b18-16-,22-21-,27-25-,32-30-,33-31- INCHIKEY: InChIKey=RSMUVYRMZCOLBH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H78NO8P RETENTIONTIME: 12.3 IONMODE: Negative Links: MassBank UT001026; Comment: PrecursorMz=838.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 253.01 2 283.28 3 303.1 3 405.53 2 487.98 2 500.04 5 764.12 999 764.76 5 779.12 3 NAME: Phosphatidylcholine 16 PRECURSORMZ: 836.54 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCC=CCCC(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)=O)CCCCCCC INCHI: InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h10,12,16,18,21-22,25,27,30-33,42H,6-9,11,13-15,17,19-20,23-24,26,28-29,34-41H2,1-5H3/b12-10-,18-16-,22-21-,27-25-,32-30-,33-31- INCHIKEY: InChIKey=RSMUVYRMZCOLBH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H76NO8P RETENTIONTIME: 9.16 IONMODE: Negative Links: MassBank UT001027; Comment: PrecursorMz=836.54, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 283.3 39 479.65 22 494.32 98 669.53 22 749.28 25 762.08 999 762.77 8 776.03 25 778.44 79 786.35 64 810.63 17 NAME: Phosphatidylcholine 16 PRECURSORMZ: 862.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCC)CCCCCC=CCCC(=O)OCC(COP([O-1])(=O)OCC[N+1](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C46H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,32-35,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-31,36-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,29-27-,34-32-,35-33- INCHIKEY: InChIKey=RSMUVYRMZCOLBH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H78NO8P RETENTIONTIME: 10.76 IONMODE: Negative Links: MassBank UT001028; Comment: PrecursorMz=862.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 283.07 4 419.01 5 446.92 2 763.82 2 780.25 4 784.5 2 788.12 999 802.41 1 803.1 2 NAME: Phosphatidylcholine 17 PRECURSORMZ: 830.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP([O-1])(=O)OCC(OC(=O)CCC=CCC=CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC)[N+1](C)(C)C INCHI: InChI=1S/C43H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h24,26,30,32,41H,6-23,25,27-29,31,33-40H2,1-5H3/b26-24-,32-30- INCHIKEY: InChIKey=RSMUVYRMZCOLBH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H82NO8P RETENTIONTIME: 23.68 IONMODE: Negative Links: MassBank UT001030; Comment: PrecursorMz=830.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 269.24 2 279.1 7 283.31 1 448.13 1 504.08 1 546.43 1 681.87 1 711.36 1 748.18 1 754.06 1 756.09 999 756.86 3 768.12 3 770.43 6 771.2 8 NAME: Phosphatidylcholine 17 PRECURSORMZ: 856.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCCCCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(CCC=CCC=CCC=CCCCCCCCCC)=O INCHI: InChI=1S/C45H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h22-23,26,28,32,34,43H,6-21,24-25,27,29-31,33,35-42H2,1-5H3/b23-22-,28-26-,34-32- INCHIKEY: InChIKey=RSMUVYRMZCOLBH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H84NO8P RETENTIONTIME: 24.81 IONMODE: Negative Links: MassBank UT001031; Comment: PrecursorMz=856.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 269.32 5 283.15 12 305.28 10 418.93 23 506.4 11 546.07 23 767.23 5 769.68 30 774.31 27 781.63 171 782.27 999 791.2 6 796.24 8 NAME: Phosphatidylcholine 17 PRECURSORMZ: 854.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(CCCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C45H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h16,18,22-23,26,28,32,34,43H,6-15,17,19-21,24-25,27,29-31,33,35-42H2,1-5H3/b18-16-,23-22-,28-26-,34-32- INCHIKEY: InChIKey=RSMUVYRMZCOLBH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H82NO8P RETENTIONTIME: 21.7 IONMODE: Negative Links: MassBank UT001032; Comment: PrecursorMz=854.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 269.67 2 303.13 17 305.19 2 438.01 4 715.51 3 772.43 4 780.1 999 792.07 1 793.38 3 794.1 12 795.06 2 NAME: Phosphatidylcholine 17 PRECURSORMZ: 852.58 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCCCCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O INCHI: InChI=1S/C45H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h10,12,16,18,22-23,26,28,32,34,43H,6-9,11,13-15,17,19-21,24-25,27,29-31,33,35-42H2,1-5H3/b12-10-,18-16-,23-22-,28-26-,34-32- INCHIKEY: InChIKey=RSMUVYRMZCOLBH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H80NO8P RETENTIONTIME: 17.76 IONMODE: Negative Links: MassBank UT001033; Comment: PrecursorMz=852.58, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 4 728.03 25 778.19 999 791.53 68 792.22 348 NAME: Phosphatidylcholine 17 PRECURSORMZ: 878.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCC)CCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C47H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3,4)5)43-53-46(49)39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,28,30,34,36,45H,6-7,9,11-13,15,17-19,21,23,26-27,29,31-33,35,37-44H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,30-28-,36-34- INCHIKEY: InChIKey=RTCOGUMHFFWOJV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H82NO8P RETENTIONTIME: 20.19 IONMODE: Negative Links: MassBank UT001034; Comment: PrecursorMz=878.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 3 463.05 19 791.51 22 804.15 999 NAME: Phosphatidylcholine 17 PRECURSORMZ: 828.58 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP(OCC(COC(=O)CCC=CCCCCCCCCCCCC)OC(=O)CCC=CCC=CCCCCCCCCCC)([O-1])=O)[N+1](C)(C)C INCHI: InChI=1S/C43H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h24,26,29-32,41H,6-23,25,27-28,33-40H2,1-5H3/b26-24-,31-29-,32-30- INCHIKEY: InChIKey=RTCOGUMHFFWOJV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H80NO8P RETENTIONTIME: 16.29 IONMODE: Negative Links: MassBank UT001036; Comment: PrecursorMz=828.58, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 279.56 2 391.14 5 392.34 5 463.19 2 517.97 13 590.28 4 682.93 5 741.22 2 742.16 6 754.16 999 755.01 21 769.36 14 778.27 7 NAME: Phosphatidylcholine 17 PRECURSORMZ: 826.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP(OCC(COC(=O)CCC=CCC=CCCCCCCCCC)OC(=O)CCC=CCC=CCCCCCCCCCC)([O-1])=O)[N+1](C)(C)C INCHI: InChI=1S/C43H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h23-26,29-32,41H,6-22,27-28,33-40H2,1-5H3/b25-23-,26-24-,31-29-,32-30- INCHIKEY: InChIKey=RTCOGUMHFFWOJV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H78NO8P RETENTIONTIME: 11.95 IONMODE: Negative Links: MassBank UT001037; Comment: PrecursorMz=826.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 278.84 21 347.06 31 580.98 11 744.38 22 749.71 11 752.15 999 753.12 46 765.83 45 767.66 20 NAME: Phosphatidylcholine 18 PRECURSORMZ: 820.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCCCCCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCCCCCCCCCCCCCC INCHI: InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3 INCHIKEY: InChIKey=RTCOGUMHFFWOJV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H84NO8P RETENTIONTIME: 35.83 IONMODE: Negative Links: MassBank UT001038; CAS 10589-48-7; Comment: PrecursorMz=820.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 21 255.18 5 283.21 3 311.3 7 312.03 2 329.2 6 330.21 1 355.59 1 397.16 1 491.04 1 508.14 2 509.42 2 675.23 1 698.62 1 701.4 2 733.85 1 746.12 999 746.94 2 760.85 8 761.53 1 769.97 1 806.4 1 NAME: Phosphatidylcholine 18 PRECURSORMZ: 846.62 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC)CCCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(CCCCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h31,33,42H,6-30,32,34-41H2,1-5H3/b33-31- INCHIKEY: InChIKey=RTCOGUMHFFWOJV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H86NO8P RETENTIONTIME: 33.77 IONMODE: Negative Links: MassBank UT001040; Comment: PrecursorMz=846.62, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 281.12 9 283.14 2 417.11 1 506.17 1 508.35 2 700.72 1 727.09 1 760.02 1 772.21 999 773.1 1 786.88 5 787.49 3 796.52 1 NAME: Phosphatidylcholine 18 PRECURSORMZ: 844.25 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC=CCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(CCCCCCCCCCCCCCCCC)=O)CCCC INCHI: InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,31,33,42H,6-24,26,28-30,32,34-41H2,1-5H3/b27-25-,33-31- INCHIKEY: InChIKey=RTCOGUMHFFWOJV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H84NO8P RETENTIONTIME: 27.41 IONMODE: Negative Links: MassBank UT001041; Comment: PrecursorMz=844.25, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 279.18 8 283.2 3 415.32 1 419.03 1 508.22 2 699.63 1 770.14 999 770.92 1 784.59 1 785.2 6 NAME: Phosphatidylcholine 18 PRECURSORMZ: 842.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC=CCC=CCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(CCCCCCCCCCCCCCCCC)=O)CCCC INCHI: InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h19,21,25,27,31,33,42H,6-18,20,22-24,26,28-30,32,34-41H2,1-5H3/b21-19-,27-25-,33-31- INCHIKEY: InChIKey=RTCOGUMHFFWOJV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H82NO8P RETENTIONTIME: 23.61 IONMODE: Negative Links: MassBank UT001042; Comment: PrecursorMz=842.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 5 277.16 4 722.96 1 768.17 999 768.94 2 782.86 4 NAME: Phosphatidylcholine 18 PRECURSORMZ: 872.64 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC(=O)OCC(OC(CCC=CCC=CCCCCCCCCCCCC)=O)COP(OCC[N+1](C)(C)C)([O-1])=O)CCCCCCCCC INCHI: InChI=1S/C46H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h27,29,33,35,44H,6-26,28,30-32,34,36-43H2,1-5H3/b29-27-,35-33- INCHIKEY: InChIKey=RTCOGUMHFFWOJV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H88NO8P RETENTIONTIME: 34.65 IONMODE: Negative Links: MassBank UT001043; Comment: PrecursorMz=872.64, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 5 478.34 19 588 45 704.01 26 789.84 20 798.22 999 NAME: Phosphatidylcholine 18 PRECURSORMZ: 870.62 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCC=CCC=CCC=CCCCCCCCCC)CCCCCCCCC INCHI: InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h22-23,27,29,33,35,44H,6-21,24-26,28,30-32,34,36-43H2,1-5H3/b23-22-,29-27-,35-33- INCHIKEY: InChIKey=RTCOGUMHFFWOJV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H86NO8P RETENTIONTIME: 29.11 IONMODE: Negative Links: MassBank UT001044; Comment: PrecursorMz=870.62, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 282.94 13 297.28 3 419 4 743.26 3 782.91 3 796.18 999 NAME: Phosphatidylcholine 18 PRECURSORMZ: 868.23 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)CCCCCCCCC INCHI: InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h16,18,22-23,27,29,33,35,44H,6-15,17,19-21,24-26,28,30-32,34,36-43H2,1-5H3/b18-16-,23-22-,29-27-,35-33- INCHIKEY: InChIKey=RTCOGUMHFFWOJV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H84NO8P RETENTIONTIME: 25.85 IONMODE: Negative Links: MassBank UT001045; Comment: PrecursorMz=868.23, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 303.11 4 419.16 2 508.12 4 784.18 5 794.14 999 794.84 3 809.27 5 NAME: Phosphatidylcholine 18 PRECURSORMZ: 866.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCC)CCCCCCCCC INCHI: InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h10,12,16,18,22-23,27,29,33,35,44H,6-9,11,13-15,17,19-21,24-26,28,30-32,34,36-43H2,1-5H3/b12-10-,18-16-,23-22-,29-27-,35-33- INCHIKEY: InChIKey=RTCOGUMHFFWOJV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H82NO8P RETENTIONTIME: 21.72 IONMODE: Negative Links: MassBank UT001046; Comment: PrecursorMz=866.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 585.95 7 792.13 999 792.79 18 807.09 12 818.2 2 848.07 7 NAME: Phosphatidylcholine 18 PRECURSORMZ: 894.62 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CCC=CCCC(=O)OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(OCC[N+1](C)(C)C)([O-1])=O)CC=CCC=CCC=CCCCCC INCHI: InChI=1S/C48H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,29,31,35,37,46H,6-13,15,17-19,21,23,26-28,30,32-34,36,38-45H2,1-5H3/b16-14-,22-20-,25-24-,31-29-,37-35- INCHIKEY: InChIKey=RTCOGUMHFFWOJV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C48H86NO8P RETENTIONTIME: 26.26 IONMODE: Negative Links: MassBank UT001047; CAS 202647-93-6; Comment: PrecursorMz=894.62, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 434.27 4 482.12 6 794.63 12 820.23 999 830.53 11 834.26 10 NAME: Phosphatidylcholine 18 PRECURSORMZ: 892.22 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CCCC(=O)OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(OCC[N+1](C)(C)C)([O-1])=O)CC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,35,37,46H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-34,36,38-45H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,31-29-,37-35- INCHIKEY: InChIKey=RTCOGUMHFFWOJV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C48H84NO8P RETENTIONTIME: 23.78 IONMODE: Negative Links: MassBank UT001048; CAS 128134-51-0; Comment: PrecursorMz=892.22, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 2 817.54 45 818.17 999 NAME: Phosphatidylcholine 18 PRECURSORMZ: 842.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC=CCC=CCCCCCCCCCC)(OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)=O INCHI: InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,30-33,42H,6-24,26,28-29,34-41H2,1-5H3/b27-25-,32-30-,33-31- INCHIKEY: InChIKey=RTCOGUMHFFWOJV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H82NO8P RETENTIONTIME: 19.21 IONMODE: Negative Links: MassBank UT001049; Comment: PrecursorMz=842.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 279.12 7 281.05 3 421.8 1 546.31 1 765.93 1 768.22 999 782.91 5 783.66 1 792.3 1 804.82 1 823.71 1 NAME: Phosphatidylcholine 18 PRECURSORMZ: 866.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCC=CCC=CCC=CCC=CCCC(=O)OC(COP([O-1])(=O)OCC[N+1](C)(C)C)COC(CCC=CCCCCCCCCCCCCC)=O)CC INCHI: InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h16,18,22-23,27,29,32-35,44H,6-15,17,19-21,24-26,28,30-31,36-43H2,1-5H3/b18-16-,23-22-,29-27-,34-32-,35-33- INCHIKEY: InChIKey=MEFOUWRMVYJCQC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H82NO8P RETENTIONTIME: 17.35 IONMODE: Negative Links: MassBank UT001050; Comment: PrecursorMz=866.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 3 792.16 999 815.99 10 823.46 11 NAME: Phosphatidylcholine 18 PRECURSORMZ: 890.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCC=CCC=CCC=CCC=CCC=CCC)C(OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP([O-1])(=O)OCC[N+1](C)(C)C)=O INCHI: InChI=1S/C48H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,34-37,46H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-33,38-45H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,31-29-,36-34-,37-35- INCHIKEY: InChIKey=MEFOUWRMVYJCQC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C48H82NO8P RETENTIONTIME: 16.05 IONMODE: Negative Links: MassBank UT001051; Comment: PrecursorMz=890.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 5 327.17 9 511.88 1 772.08 2 816.15 999 830.89 13 NAME: Phosphatidylcholine 18 PRECURSORMZ: 866.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCC=CCCCCCCCCC)=CCCC(OC(COP([O-1])(=O)OCC[N+1](C)(C)C)COC(=O)CCC=CCC=CCCCCCCCCCC)=O INCHI: InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h22-23,26-29,32-35,44H,6-21,24-25,30-31,36-43H2,1-5H3/b23-22-,28-26-,29-27-,34-32-,35-33- INCHIKEY: InChIKey=MEFOUWRMVYJCQC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H82NO8P RETENTIONTIME: 15.71 IONMODE: Negative Links: MassBank UT001052; Comment: PrecursorMz=866.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 5 359.12 109 554.13 163 690.2 61 792.22 999 815.93 97 NAME: Phosphatidylcholine 18 PRECURSORMZ: 862.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCC)=CCC=CCCC(=O)OCC(COP([O-1])(=O)OCC[N+1](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCC INCHI: InChI=1S/C46H78NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h10,12,16,18,22-23,26-29,32-35,44H,6-9,11,13-15,17,19-21,24-25,30-31,36-43H2,1-5H3/b12-10-,18-16-,23-22-,28-26-,29-27-,34-32-,35-33- INCHIKEY: InChIKey=MEFOUWRMVYJCQC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H78NO8P RETENTIONTIME: 10.2 IONMODE: Negative Links: MassBank UT001053; Comment: PrecursorMz=862.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 256.72 2 301.11 10 327.22 2 414.9 3 453.28 1 504.08 4 660.87 1 776.64 1 788.06 999 794.1 1 803.13 11 816.58 2 830.54 3 NAME: Phosphatidylcholine 18 PRECURSORMZ: 838.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC=CCC=CCC=CCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(CCC=CCC=CCCCCCCCCCC)=O)CCCC INCHI: InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18,20,24-27,30-33,42H,6-17,19,21-23,28-29,34-41H2,1-5H3/b20-18-,26-24-,27-25-,32-30-,33-31- INCHIKEY: InChIKey=MEFOUWRMVYJCQC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H78NO8P RETENTIONTIME: 11.19 IONMODE: Negative Links: MassBank UT001055; Comment: PrecursorMz=838.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 279.19 2 413.05 6 501.88 2 552.47 5 730.87 2 762.3 4 764.1 999 764.76 2 771.72 7 779.05 5 781.34 4 788.06 121 806.04 13 NAME: Phosphatidylcholine 18 PRECURSORMZ: 836.54 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CCCCCCCC)CC=CCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(=O)CCC=CCC=CCC=CCCCCCCC INCHI: InChI=1S/2C44H76NO8P/c2*1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18-21,24-27,30-33,42H,6-17,22-23,28-29,34-41H2,1-5H3;12,14,18,20,24-27,30-33,42H,6-11,13,15-17,19,21-23,28-29,34-41H2,1-5H3/b20-18-,21-19-,26-24-,27-25-,32-30-,33-31-;14-12-,20-18-,26-24-,27-25-,32-30-,33-31- INCHIKEY: InChIKey=MEFOUWRMVYJCQC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C88H152N2O16P2 RETENTIONTIME: 8.41 IONMODE: Negative Links: MassBank UT001056; Comment: PrecursorMz=836.54, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 5 301.08 46 388.59 19 748.2 15 751.24 38 762.05 999 NAME: Phosphatidylcholine 19 PRECURSORMZ: 860.64 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCC(=O)OCC(OC(=O)CCC=CCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)CCCCCC INCHI: InChI=1S/C45H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h32,34,43H,6-31,33,35-42H2,1-5H3/b34-32- INCHIKEY: InChIKey=MEFOUWRMVYJCQC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H88NO8P RETENTIONTIME: 38.41 IONMODE: Negative Links: MassBank UT001057; Comment: PrecursorMz=860.64, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 341.29 17 519.14 25 546.04 40 565.95 24 575.18 24 645.8 25 772.64 23 774.26 39 774.9 36 786.21 999 786.84 6 808.15 16 817.92 55 824.36 12 NAME: Phosphatidylcholine 19 PRECURSORMZ: 858.62 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCC=CCC=CCCCCCCCCCC)CCCCCC INCHI: InChI=1S/C45H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h26,28,32,34,43H,6-25,27,29-31,33,35-42H2,1-5H3/b28-26-,34-32- INCHIKEY: InChIKey=MEFOUWRMVYJCQC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H86NO8P RETENTIONTIME: 31.97 IONMODE: Negative Links: MassBank UT001058; Comment: PrecursorMz=858.62, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 279.39 2 297.16 2 418.99 1 546.87 2 592.44 1 771.48 1 772.15 2 776.42 2 784.2 999 798.37 6 799.34 1 NAME: Phosphatidylcholine 19 PRECURSORMZ: 906.62 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CCCC(=O)OC(COC(CCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+1](C)(C)C)([O-1])=O)CC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C49H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50(3,4)5)45-55-48(51)41-39-37-35-33-31-29-27-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25-26,30,32,36,38,47H,6-7,9,11-13,15,17-19,21,23-24,27-29,31,33-35,37,39-46H2,1-5H3/b10-8-,16-14-,22-20-,26-25-,32-30-,38-36- INCHIKEY: InChIKey=MEFOUWRMVYJCQC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C49H86NO8P RETENTIONTIME: 27.67 IONMODE: Negative Links: MassBank UT001059; Comment: PrecursorMz=906.62, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 283.08 56 366.93 31 761.18 77 770.32 82 773.6 18 786.34 16 823.99 108 832.17 999 NAME: Phosphatidylcholine 19 PRECURSORMZ: 856.51 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC=CCC=CCCCCCCCCCC)(OC(COC(=O)CCC=CCCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)=O INCHI: InChI=1S/C45H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h26,28,31-34,43H,6-25,27,29-30,35-42H2,1-5H3/b28-26-,33-31-,34-32- INCHIKEY: InChIKey=MEFOUWRMVYJCQC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H84NO8P RETENTIONTIME: 23.18 IONMODE: Negative Links: MassBank UT001060; Comment: PrecursorMz=856.51, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 26 261.71 23 279.95 26 283.06 460 284.15 41 327.08 42 419.14 589 420.14 104 459.25 20 462.83 106 463.92 62 474.66 47 506.12 60 528.33 12 546.18 736 547.16 75 572.18 20 589.75 69 590.46 21 740.11 60 752.22 25 768.9 927 770.07 351 774.33 85 782.19 999 796.73 18 844.37 25 NAME: Phosphatidylcholine 20 PRECURSORMZ: 872.64 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCCC(OC(COC(CCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+1](C)(C)C)([O-1])=O)=O)=CCCCCCCCCCC INCHI: InChI=1S/C46H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h27,29,33,35,44H,6-26,28,30-32,34,36-43H2,1-5H3/b29-27-,35-33- INCHIKEY: InChIKey=MEFOUWRMVYJCQC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H88NO8P RETENTIONTIME: 36.24 IONMODE: Negative Links: MassBank UT001061; Comment: PrecursorMz=872.64, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 2 798.18 999 813.34 11 NAME: Phosphatidylcholine 20 PRECURSORMZ: 896.64 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CCC=CCC=CCC=CCCC(=O)OC(COC(CCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+1](C)(C)C)([O-1])=O)CCCCCC INCHI: InChI=1S/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19,23,25,29,31,35,37,46H,6-16,18,20-22,24,26-28,30,32-34,36,38-45H2,1-5H3/b19-17-,25-23-,31-29-,37-35- INCHIKEY: InChIKey=MEFOUWRMVYJCQC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C48H88NO8P RETENTIONTIME: 34.66 IONMODE: Negative Links: MassBank UT001062; Comment: PrecursorMz=896.64, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 5 270.24 23 417.98 25 769.51 27 822.15 999 822.78 57 NAME: Phosphatidylcholine 20 PRECURSORMZ: 920.64 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C=CCCC(OC(COP([O-1])(=O)OCC[N+1](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCCCC)=O)C=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C50H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25,27,31,33,37,39,48H,6-7,9,11-13,15,17-19,21,23-24,26,28-30,32,34-36,38,40-47H2,1-5H3/b10-8-,16-14-,22-20-,27-25-,33-31-,39-37- INCHIKEY: InChIKey=MEFOUWRMVYJCQC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C50H88NO8P RETENTIONTIME: 32.52 IONMODE: Negative Links: MassBank UT001063; CAS 104574-53-0; Comment: PrecursorMz=920.64, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 2 846.17 999 861.4 12 NAME: Phosphatidylcholine 20 PRECURSORMZ: 918.62 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCC=CCCC(OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)=O)C INCHI: InChI=1S/C50H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25,27,31,33,36-39,48H,6-7,9,11-13,15,17-19,21,23-24,26,28-30,32,34-35,40-47H2,1-5H3/b10-8-,16-14-,22-20-,27-25-,33-31-,38-36-,39-37- INCHIKEY: InChIKey=MEFOUWRMVYJCQC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C50H86NO8P RETENTIONTIME: 21.9 IONMODE: Negative Links: MassBank UT001064; Comment: PrecursorMz=918.62, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 4 813.24 103 844.25 999 858.27 44 861.18 168 NAME: Phosphatidylcholine 22 PRECURSORMZ: 900.67 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CCCCCCCCCCC)CC=CCCC(OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(CCCCCCCCCCCCCCCCCCCCC)=O)=O INCHI: InChI=1S/C48H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h29,31,35,37,46H,6-28,30,32-34,36,38-45H2,1-5H3/b31-29-,37-35- INCHIKEY: InChIKey=ISEUFVQQFVOBCY-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C48H92NO8P RETENTIONTIME: 44.03 IONMODE: Negative Links: MassBank UT001065; Comment: PrecursorMz=900.67, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 4 339.25 22 781.14 22 818.21 45 826.33 999 NAME: Phosphatidylcholine alkenyl 16 PRECURSORMZ: 776.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCC=COCC(COP([O-1])(=O)OCC[N+1](C)(C)C)OC(=O)CCCCCCCCCCCCCCC)C INCHI: InChI=1S/C40H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h32,35,39H,6-31,33-34,36-38H2,1-5H3/b35-32+ INCHIKEY: InChIKey=ISEUFVQQFVOBCY-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C40H80NO7P RETENTIONTIME: 30.89 IONMODE: Negative Links: MassBank UT001066; CAS 115724-39-5; Comment: PrecursorMz=776.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 31 231.1 11 244.73 4 251.26 3 270.89 5 283.09 34 284.96 104 286.02 5 311.11 3 312.41 2 327.18 66 329.09 999 330.16 137 331.46 1 403.2 2 405.38 7 406.16 2 446.14 65 447.13 12 448.22 4 464.16 412 465.24 60 466.24 91 467.27 1 491.45 5 612.27 2 689.74 4 692.19 1 702.15 163 702.78 7 715.73 3 716.48 2 NAME: Phosphatidylcholine alkenyl 16 PRECURSORMZ: 824.58 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC=CCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h16,18,22-23,25,27,31,33,36,39,43H,6-15,17,19-21,24,26,28-30,32,34-35,37-38,40-42H2,1-5H3/b18-16-,23-22-,27-25-,33-31-,39-36+ INCHIKEY: InChIKey=ISEUFVQQFVOBCY-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H80NO7P RETENTIONTIME: 21.2 IONMODE: Negative Links: MassBank UT001067; Comment: PrecursorMz=824.58, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 278.98 6 286.16 5 303.1 19 305.06 10 458.12 6 540.02 6 567.19 6 714.48 8 736.52 13 738.21 6 740.98 6 742.55 5 750.11 999 750.96 14 757.86 8 803.81 3 806.58 14 NAME: Phosphatidylcholine alkenyl 16 PRECURSORMZ: 848.58 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCC=COCC(OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)COP(OCC[N+1](C)(C)C)([O-1])=O)CCCCCCC INCHI: InChI=1S/C46H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,27,29,33,35,38,41,45H,6-7,9,11-13,15,17-19,21,23,26,28,30-32,34,36-37,39-40,42-44H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,29-27-,35-33-,41-38+ INCHIKEY: InChIKey=ISEUFVQQFVOBCY-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H80NO7P RETENTIONTIME: 19.09 IONMODE: Negative Links: MassBank UT001068; CAS 203580-97-6; Comment: PrecursorMz=848.58, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 255.04 5 283.36 4 302.96 4 421.11 7 738.22 6 758.82 3 766.35 6 774.12 999 790.06 6 NAME: Phosphatidylcholine alkyl 16 PRECURSORMZ: 778.6 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCC)COCC(OC(CCCCCCCCCCCCCCC)=O)COP([O-1])(=O)OCC[N+1](C)(C)C INCHI: InChI=1S/C40H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h39H,6-38H2,1-5H3 INCHIKEY: InChIKey=ISEUFVQQFVOBCY-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C40H82NO7P RETENTIONTIME: 33.02 IONMODE: Negative Links: MassBank UT001069; CAS 64710-48-1; Comment: PrecursorMz=778.6, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 285.24 17 286.23 3 329.08 136 330.17 42 331.47 4 340.96 3 359.34 8 406.16 4 446.99 6 448.31 19 466.19 95 467.2 18 649.37 4 694.83 2 695.64 8 696.86 4 704.2 999 704.95 9 760.08 5 761.19 2 NAME: Phosphatidylcholine alkyl 16 PRECURSORMZ: 802.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)=CCCCCCCCCCC INCHI: InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h23,25,29,31,41H,6-22,24,26-28,30,32-40H2,1-5H3/b25-23-,31-29- INCHIKEY: InChIKey=ISEUFVQQFVOBCY-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H82NO7P RETENTIONTIME: 24.88 IONMODE: Negative Links: MassBank UT001070; Comment: PrecursorMz=802.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 3 728.22 999 729.11 51 745.22 6 NAME: Phosphatidylcholine alkyl 16 PRECURSORMZ: 826.6 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP([O-1])(=O)OCC[N+1](C)(C)C INCHI: InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h16,18,22-23,25,27,31,33,43H,6-15,17,19-21,24,26,28-30,32,34-42H2,1-5H3/b18-16-,23-22-,27-25-,33-31- INCHIKEY: InChIKey=ISEUFVQQFVOBCY-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H82NO7P RETENTIONTIME: 22.96 IONMODE: Negative Links: MassBank UT001071; Comment: PrecursorMz=826.6, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 259.12 3 303.38 7 516.11 3 543.69 3 723.54 4 752.19 999 753.28 22 767.77 4 NAME: Phosphatidylcholine alkyl 16 PRECURSORMZ: 852.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCOCC(COP([O-1])(=O)OCC[N+1](C)(C)C)OC(CCC=CCC=CCC=CCC=CCC=CCCCCC)=O)CCCCCCCCCCCCC INCHI: InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,27,29,33,35,45H,6-13,15,17-19,21,23,26,28,30-32,34,36-44H2,1-5H3/b16-14-,22-20-,25-24-,29-27-,35-33- INCHIKEY: InChIKey=ISEUFVQQFVOBCY-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H84NO7P RETENTIONTIME: 23.36 IONMODE: Negative Links: MassBank UT001072; Comment: PrecursorMz=852.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 2 450.05 48 778.13 999 NAME: Phosphatidylcholine alkyl 16 PRECURSORMZ: 850.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCOCC(COP([O-1])(=O)OCC[N+1](C)(C)C)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)CCCCCCCCCCCCC INCHI: InChI=1S/C46H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,27,29,33,35,45H,6-7,9,11-13,15,17-19,21,23,26,28,30-32,34,36-44H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,29-27-,35-33- INCHIKEY: InChIKey=ISEUFVQQFVOBCY-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H82NO7P RETENTIONTIME: 21.15 IONMODE: Negative Links: MassBank UT001073; CAS 133161-97-4; Comment: PrecursorMz=850.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 327.29 8 466.52 6 517.72 4 527.08 11 736.15 17 755.89 4 756.73 5 765.5 5 768.14 87 776.15 999 776.85 3 814.7 9 817.15 10 NAME: Phosphatidylcholine alkyl 18 PRECURSORMZ: 806.63 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C[N+1](C)(C)CCOP(OCC(OC(=O)CCCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCCCC)([O-1])=O INCHI: InChI=1S/C42H86NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h41H,6-40H2,1-5H3 INCHIKEY: InChIKey=ISEUFVQQFVOBCY-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H86NO7P RETENTIONTIME: 42.01 IONMODE: Negative Links: MassBank UT001074; CAS 93598-05-1; Comment: PrecursorMz=806.63, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 329.24 83 343.08 23 359.06 72 424.7 13 462.96 27 465.32 12 492.17 27 493.14 48 494.35 30 686.39 10 718.87 27 719.61 33 720.25 11 724.38 11 732.18 999 733.61 29 747.5 18 757.34 35 778.06 25 NAME: Phosphatidylcholine alkyl 18 PRECURSORMZ: 830.63 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(OC(=O)CCC=CCC=CCCCCCCCCCC)COP([O-1])(=O)OCC[N+1](C)(C)C)OCCCCCCCCCCCCCCCCCC INCHI: InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,31,33,43H,6-24,26,28-30,32,34-42H2,1-5H3/b27-25-,33-31- INCHIKEY: InChIKey=ISEUFVQQFVOBCY-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H86NO7P RETENTIONTIME: 33.42 IONMODE: Negative Links: MassBank UT001075; Comment: PrecursorMz=830.63, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 279.22 5 284.14 56 285.29 7 298.98 11 327.61 14 328.25 20 419.1 8 480.75 8 666.74 9 756.29 999 757.53 24 NAME: Phosphatidylcholine alkyl 18 PRECURSORMZ: 854.63 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCC=CCC=CCC=CCC=CCCC(OC(COP([O-1])(=O)OCC[N+1](C)(C)C)COCCCCCCCCCCCCCCCCCC)=O)CC INCHI: InChI=1S/C46H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h16,18,22,24,27,29,33,35,45H,6-15,17,19-21,23,25-26,28,30-32,34,36-44H2,1-5H3/b18-16-,24-22-,29-27-,35-33- INCHIKEY: InChIKey=ISEUFVQQFVOBCY-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H86NO7P RETENTIONTIME: 31.27 IONMODE: Negative Links: MassBank UT001076; Comment: PrecursorMz=854.63, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 280.23 12 771.47 29 780.21 999 780.93 6 781.54 22 794.29 74 796.67 63 810.47 19 NAME: Phosphatidylcholine alkyl 18 PRECURSORMZ: 878.63 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCOCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP([O-1])(=O)OCC[N+1](C)(C)C)CCCCCCCCCCCC INCHI: InChI=1S/C48H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25-26,29,31,35,37,47H,6-7,9,11-13,15,17-19,21,23-24,27-28,30,32-34,36,38-46H2,1-5H3/b10-8-,16-14-,22-20-,26-25-,31-29-,37-35- INCHIKEY: InChIKey=ISEUFVQQFVOBCY-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C48H86NO7P RETENTIONTIME: 29.14 IONMODE: Negative Links: MassBank UT001077; CAS 139406-71-6; Comment: PrecursorMz=878.63, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 517.87 49 525.05 94 763.92 176 764.78 78 784.21 45 791.03 253 795.94 123 804.29 999 NAME: Phosphatidylcholine alkyl 18 PRECURSORMZ: 804.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C[N+1](C)(C)CCOP([O-1])(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)COCCCC=CCCCCCCCCCCCCC INCHI: InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h28,30,41H,6-27,29,31-40H2,1-5H3/b30-28- INCHIKEY: InChIKey=ISEUFVQQFVOBCY-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H84NO7P RETENTIONTIME: 30.52 IONMODE: Negative Links: MassBank UT001078; Comment: PrecursorMz=804.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 255.25 12 283.23 2 297.14 5 326.91 4 329.28 4 438.87 6 491.9 4 540.99 7 543.69 4 717.06 5 722.65 5 730.17 999 730.86 11 745.64 5 NAME: Phosphatidylcholine lyso 15 PRECURSORMZ: 540.33 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCC(=O)OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C INCHI: InChI=1S/C23H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24(2,3)4/h22,25H,5-21H2,1-4H3 INCHIKEY: InChIKey=AAEVYOVXGOFMJO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C23H48NO7P RETENTIONTIME: 2.18 IONMODE: Negative Links: MassBank UT001079; CAS 17364-10-2; Comment: PrecursorMz=540.33, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 272.68 6 372.78 15 377.29 9 458.58 26 466.09 999 466.85 7 481.04 6 497.14 5 519.84 9 NAME: Phosphatidylcholine lyso 16 PRECURSORMZ: 554.54 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCC(=O)OC(CO)COP([O-1])(=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)32-23(21-26)22-31-33(28,29)30-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 INCHIKEY: InChIKey=AAEVYOVXGOFMJO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C24H50NO7P RETENTIONTIME: 2.58 IONMODE: Negative Links: MassBank UT001080; CAS 117994-54-4; Comment: PrecursorMz=554.54, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 255.17 1 391.11 1 451.38 1 480.05 999 480.76 1 494.91 3 NAME: Phosphatidylcholine lyso 16 PRECURSORMZ: 552.33 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCC=CCCC(=O)OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C INCHI: InChI=1S/C24H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)32-23(21-26)22-31-33(28,29)30-20-19-25(2,3)4/h15-16,23,26H,5-14,17-22H2,1-4H3/b16-15- INCHIKEY: InChIKey=AAEVYOVXGOFMJO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C24H48NO7P RETENTIONTIME: 1.96 IONMODE: Negative Links: MassBank UT001081; Comment: PrecursorMz=552.33, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 283.52 4 328 4 469.63 3 470.75 5 476.46 2 478.07 999 478.67 4 492.18 3 493.16 2 509.55 3 517.13 3 NAME: Phosphatidylcholine lyso 17 PRECURSORMZ: 568.36 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCCC(=O)OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C INCHI: InChI=1S/C25H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26(2,3)4/h24,27H,5-23H2,1-4H3 INCHIKEY: InChIKey=AAEVYOVXGOFMJO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C25H52NO7P RETENTIONTIME: 2.83 IONMODE: Negative Links: MassBank UT001082; CAS 68659-01-8; Comment: PrecursorMz=568.36, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 325.1 12 428.95 11 431.46 6 452.16 7 480.99 13 494.16 999 NAME: Phosphatidylcholine lyso 18 PRECURSORMZ: 582.38 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: P([O-1])(=O)(OCC[N+1](C)(C)C)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC INCHI: InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3 INCHIKEY: InChIKey=AAEVYOVXGOFMJO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C26H54NO7P RETENTIONTIME: 3.84 IONMODE: Negative Links: MassBank UT001083; CAS 17364-19-1; Comment: PrecursorMz=582.38, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 283.16 2 418.92 1 437.38 1 463.22 1 508.1 999 508.76 2 523.14 2 NAME: Phosphatidylcholine lyso 18 PRECURSORMZ: 580.36 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: P([O-1])(=O)(OCC[N+1](C)(C)C)OCC(CO)OC(=O)CCC=CCCCCCCCCCCCCC INCHI: InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h17-18,25,28H,5-16,19-24H2,1-4H3/b18-17- INCHIKEY: InChIKey=AAEVYOVXGOFMJO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C26H52NO7P RETENTIONTIME: 2.31 IONMODE: Negative Links: MassBank UT001084; Comment: PrecursorMz=580.36, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 241.97 3 280.95 4 506.05 999 506.68 5 518.2 1 520.09 1 521.01 2 529.97 2 537.26 3 NAME: Phosphatidylcholine lyso 18 PRECURSORMZ: 578.35 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: P([O-1])(=O)(OCC[N+1](C)(C)C)OCC(CO)OC(=O)CCC=CCC=CCCCCCCCCCC INCHI: InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h14-15,17-18,25,28H,5-13,16,19-24H2,1-4H3/b15-14-,18-17- INCHIKEY: InChIKey=AAEVYOVXGOFMJO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C26H50NO7P RETENTIONTIME: 1.89 IONMODE: Negative Links: MassBank UT001085; Comment: PrecursorMz=578.35, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 167.89 1 241.93 1 279.1 2 503.98 999 504.59 3 519.03 10 528.17 12 539.09 1 NAME: Phosphatidylcholine lyso 18 PRECURSORMZ: 576.33 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: P([O-1])(=O)(OCC[N+1](C)(C)C)OCC(CO)OC(=O)CCC=CCC=CCC=CCCCCCCC INCHI: InChI=1S/C26H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h11-12,14-15,17-18,25,28H,5-10,13,16,19-24H2,1-4H3/b12-11-,15-14-,18-17- INCHIKEY: InChIKey=AAEVYOVXGOFMJO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C26H48NO7P RETENTIONTIME: 1.74 IONMODE: Negative Links: MassBank UT001086; Comment: PrecursorMz=576.33, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 187.11 9 435.14 22 461.17 30 489.12 22 501.52 68 502.18 999 532.6 17 550.45 17 557.01 10 NAME: Phosphatidylcholine lyso 19 PRECURSORMZ: 596.39 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: P([O-1])(=O)(OCC[N+1](C)(C)C)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCC INCHI: InChI=1S/C27H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)35-26(24-29)25-34-36(31,32)33-23-22-28(2,3)4/h26,29H,5-25H2,1-4H3 INCHIKEY: InChIKey=AAEVYOVXGOFMJO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C27H56NO7P RETENTIONTIME: 4.71 IONMODE: Negative Links: MassBank UT001087; CAS 108273-88-7; Comment: PrecursorMz=596.39, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 232.95 27 241.31 16 391.77 27 483.99 10 507.16 11 514.81 24 522.08 999 522.76 4 524.71 17 NAME: Phosphatidylcholine lyso 20 PRECURSORMZ: 610.41 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C)=O)CCCCCCCCCCCCCCCCCC INCHI: InChI=1S/C28H58NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h27,30H,5-26H2,1-4H3 INCHIKEY: InChIKey=AAEVYOVXGOFMJO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C28H58NO7P RETENTIONTIME: 6.06 IONMODE: Negative Links: MassBank UT001088; CAS 84020-08-6; Comment: PrecursorMz=610.41, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 311.28 8 380.65 5 432.88 25 512.34 5 523.95 14 527.15 5 536.13 999 551.51 5 566.01 16 577.85 5 NAME: Phosphatidylcholine lyso 20 PRECURSORMZ: 608.39 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C)=O)CC=CCCCCCCCCCCCCCCC INCHI: InChI=1S/C28H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h19-20,27,30H,5-18,21-26H2,1-4H3/b20-19- INCHIKEY: InChIKey=AAEVYOVXGOFMJO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C28H56NO7P RETENTIONTIME: 3.53 IONMODE: Negative Links: MassBank UT001089; Comment: PrecursorMz=608.39, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 309.27 5 317.91 11 520.71 7 525.62 18 534.13 999 546.29 6 NAME: Phosphatidylcholine lyso 20 PRECURSORMZ: 606.38 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C)=O)CC=CCC=CCCCCCCCCCCCC INCHI: InChI=1S/C28H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h16-17,19-20,27,30H,5-15,18,21-26H2,1-4H3/b17-16-,20-19- INCHIKEY: InChIKey=AAEVYOVXGOFMJO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C28H54NO7P RETENTIONTIME: 2.45 IONMODE: Negative Links: MassBank UT001090; Comment: PrecursorMz=606.38, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 5 480.15 20 532.07 999 542.39 15 579.57 15 587.76 22 NAME: Phosphatidylcholine lyso 20 PRECURSORMZ: 604.36 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C)=O)CC=CCC=CCC=CCCCCCCCCC INCHI: InChI=1S/C28H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h13-14,16-17,19-20,27,30H,5-12,15,18,21-26H2,1-4H3/b14-13-,17-16-,20-19- INCHIKEY: InChIKey=AAEVYOVXGOFMJO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C28H52NO7P RETENTIONTIME: 2.05 IONMODE: Negative Links: MassBank UT001091; Comment: PrecursorMz=604.36, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 302.76 2 305.18 4 369.06 7 530.04 999 530.68 3 531.29 3 543.83 2 545.02 11 552.25 4 554.11 4 NAME: Phosphatidylcholine lyso 20 PRECURSORMZ: 602.35 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C)=O)CC=CCC=CCC=CCC=CCCCCCC INCHI: InChI=1S/C28H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h10-11,13-14,16-17,19-20,27,30H,5-9,12,15,18,21-26H2,1-4H3/b11-10-,14-13-,17-16-,20-19- INCHIKEY: InChIKey=AAEVYOVXGOFMJO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C28H50NO7P RETENTIONTIME: 1.83 IONMODE: Negative Links: MassBank UT001092; Comment: PrecursorMz=602.35, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 303.04 4 315.7 2 460.15 2 490.78 1 527.99 999 528.68 2 533.12 1 542.96 8 552.05 18 NAME: Phosphatidylcholine lyso 20 PRECURSORMZ: 600.33 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C)=O)CC=CCC=CCC=CCC=CCC=CCCC INCHI: InChI=1S/C28H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h7-8,10-11,13-14,16-17,19-20,27,30H,5-6,9,12,15,18,21-26H2,1-4H3/b8-7-,11-10-,14-13-,17-16-,20-19- INCHIKEY: InChIKey=MEFQWPUMEMWTJP-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C28H48NO7P RETENTIONTIME: 1.64 IONMODE: Negative Links: MassBank UT001093; Comment: PrecursorMz=600.33, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 172.77 5 234.92 3 300.65 9 312.93 9 329.03 9 366.79 6 386.3 6 423.29 4 456.71 16 457.96 34 458.96 46 525.95 999 526.62 14 539.98 8 540.8 5 557.92 14 567.84 6 569.11 3 581.77 10 NAME: Phosphatidylcholine lyso 22 PRECURSORMZ: 638.44 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CC[N+1](C)(C)C)P(OCC(OC(CCCCCCCCCCCCCCCCCCCCC)=O)CO)([O-1])=O INCHI: InChI=1S/C30H62NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)38-29(27-32)28-37-39(34,35)36-26-25-31(2,3)4/h29,32H,5-28H2,1-4H3 INCHIKEY: InChIKey=MEFQWPUMEMWTJP-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C30H62NO7P RETENTIONTIME: 10.64 IONMODE: Negative Links: MassBank UT001094; CAS 107557-98-2; Comment: PrecursorMz=638.44, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 385.91 25 432.84 19 456.38 29 462.28 30 466.07 51 518.7 24 530.76 19 557.38 15 564.28 999 NAME: Phosphatidylcholine lyso 22 PRECURSORMZ: 626.35 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CC[N+1](C)(C)C)P(OCC(OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)CO)([O-1])=O INCHI: InChI=1S/C30H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)38-29(27-32)28-37-39(34,35)36-26-25-31(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22,29,32H,5,8,11,14,17,20,23-28H2,1-4H3/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21- INCHIKEY: InChIKey=MEFQWPUMEMWTJP-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C30H50NO7P RETENTIONTIME: 1.77 IONMODE: Negative Links: MassBank UT001095; CAS 125572-29-4; Comment: PrecursorMz=626.35, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 282.91 1 327.03 6 480.93 1 484.4 1 552.08 999 566.81 9 567.46 3 570.87 1 593.65 1 596.5 1 NAME: Phosphatidylcholine lyso alkyl 16 PRECURSORMZ: 540.37 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCCOC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C INCHI: InChI=1S/C24H52NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-24(22-26)23-31-32(27,28)30-21-19-25(2,3)4/h24,26H,5-23H2,1-4H3 INCHIKEY: InChIKey=MEFQWPUMEMWTJP-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C24H52NO6P RETENTIONTIME: 3.28 IONMODE: Negative Links: MassBank UT001096; CAS 80714-45-0; Comment: PrecursorMz=540.37, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 294.99 6 308.8 5 441.92 6 442.76 7 457.33 8 458.88 5 465.72 33 466.35 999 479.16 7 480.06 8 480.8 11 482.05 13 NAME: Phosphatidylcholine lyso alkyl 18 PRECURSORMZ: 568.4 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCCCCOC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C INCHI: InChI=1S/C26H56NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-26(24-28)25-33-34(29,30)32-23-21-27(2,3)4/h26,28H,5-25H2,1-4H3 INCHIKEY: InChIKey=MEFQWPUMEMWTJP-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C26H56NO6P RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank UT001097; CAS 72731-61-4; Comment: PrecursorMz=568.4, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 239.39 40 426.81 26 467.21 30 485.23 13 494.29 999 505.49 21 523.77 14 536.41 28 NAME: Phosphatidylethanolamine 15 PRECURSORMZ: 724.49 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(=O)CCCCCCCCCCCCCC)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C40H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h13,15,18-19,21,23,27,29,38H,3-12,14,16-17,20,22,24-26,28,30-37,41H2,1-2H3,(H,44,45)/b15-13-,19-18-,23-21-,29-27- INCHIKEY: InChIKey=MEFQWPUMEMWTJP-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C40H72NO8P RETENTIONTIME: 15.79 IONMODE: Negative Links: MassBank UT001098; Comment: PrecursorMz=724.49, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 206.16 46 241.27 203 242.16 21 255.44 17 259.02 64 303.12 999 304.13 45 438.05 195 523.86 17 581.02 15 611.08 18 NAME: Phosphatidylethanolamine 15 PRECURSORMZ: 748.49 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OP(=O)(OCCN)OCC(COC(CCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C42H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,29,31,40H,3-4,6,8-10,12,14-16,19,22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/b7-5-,13-11-,18-17-,21-20-,25-23-,31-29- INCHIKEY: InChIKey=MEFQWPUMEMWTJP-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H72NO8P RETENTIONTIME: 14.52 IONMODE: Negative Links: MassBank UT001099; Comment: PrecursorMz=748.49, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 230.01 27 241.05 488 242.11 66 283.14 634 284.15 50 327.09 999 328.2 137 419.87 27 421.16 38 438.1 656 439.22 60 523.79 61 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 688.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(C(COC(CCCCCCCCCCCCCCC)=O)COP(OCCN)(O)=O)C(CCC=CCCCCCCCCCCC)=O INCHI: InChI=1S/C37H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h24,26,35H,3-23,25,27-34,38H2,1-2H3,(H,41,42)/b26-24- INCHIKEY: InChIKey=MEFQWPUMEMWTJP-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C37H72NO8P RETENTIONTIME: 19.57 IONMODE: Negative Links: MassBank UT001100; Comment: PrecursorMz=688.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 241.32 22 253.12 999 254.11 58 255.18 423 256.12 76 377.89 12 432.28 19 435.18 10 449.14 10 451.25 14 452.24 125 456.39 8 464.07 13 590.5 9 599.29 7 617.64 15 668.95 12 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 716.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC=CCCC(=O)OC(COC(CCCCCCCCCCCCCCC)=O)COP(OCCN)(O)=O)CCCC INCHI: InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h26,28,37H,3-25,27,29-36,40H2,1-2H3,(H,43,44)/b28-26- INCHIKEY: InChIKey=MEFQWPUMEMWTJP-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C39H76NO8P RETENTIONTIME: 26.55 IONMODE: Negative Links: MassBank UT001101; Comment: PrecursorMz=716.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 213.98 1 237.21 1 255.07 283 255.98 3 281.08 999 282.11 12 391.15 1 416.92 1 434.06 12 452.09 113 452.84 2 460.17 8 478.12 16 479.54 2 603.07 1 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 714.23 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(OP(OCCN)(O)=O)C(OC(CCC=CCC=CCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,26,28,37H,3-19,21,23-25,27,29-36,40H2,1-2H3,(H,43,44)/b22-20-,28-26- INCHIKEY: InChIKey=MEFQWPUMEMWTJP-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C39H74NO8P RETENTIONTIME: 20.66 IONMODE: Negative Links: MassBank UT001102; Comment: PrecursorMz=714.23, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 237.47 1 243.07 1 255.07 292 261.08 6 279.08 999 279.7 4 378.09 1 391.19 1 414.95 1 434.17 6 452.08 137 458.04 5 475.61 4 476.26 12 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 712.49 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(OP(OCCN)(O)=O)C(OC(CCC=CCC=CCC=CCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C39H72NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h15,17,20,22,26,28,37H,3-14,16,18-19,21,23-25,27,29-36,40H2,1-2H3,(H,43,44)/b17-15-,22-20-,28-26- INCHIKEY: InChIKey=MEFQWPUMEMWTJP-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C39H72NO8P RETENTIONTIME: 17.07 IONMODE: Negative Links: MassBank UT001103; Comment: PrecursorMz=712.49, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 204.73 10 214.21 4 233.06 25 255.12 352 256.15 32 275.1 7 277.09 999 278.16 83 280.04 3 433.06 17 434.04 6 452.14 321 456.13 14 457.33 5 474.15 12 622.72 25 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 744.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC)CCCCCC(OCC(OC(CCC=CCCCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h28,30,39H,3-27,29,31-38,42H2,1-2H3,(H,45,46)/b30-28- INCHIKEY: InChIKey=MEFQWPUMEMWTJP-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H80NO8P RETENTIONTIME: 33.96 IONMODE: Negative Links: MassBank UT001104; Comment: PrecursorMz=744.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 255.07 211 256.28 15 283.18 5 309.11 999 310.11 135 434.37 3 452.02 99 453.18 2 488.42 5 506.08 13 580.58 3 680.76 45 695.15 5 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 740.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC)=CCC=CCC=CCCC(OC(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h18-19,22,24,28,30,39H,3-17,20-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b19-18-,24-22-,30-28- INCHIKEY: InChIKey=MEFQWPUMEMWTJP-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H76NO8P RETENTIONTIME: 22.29 IONMODE: Negative Links: MassBank UT001105; Comment: PrecursorMz=740.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 213.95 1 255.08 268 256.11 19 261.27 2 279.09 20 279.91 1 281.2 7 284.88 2 303.04 11 305.05 999 306.12 91 324.8 1 391.35 1 392.27 1 434.16 2 434.89 1 452.01 118 453.34 3 478.06 3 484.11 5 502.17 8 503.21 3 696.64 1 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 738.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,28,30,39H,3-12,14,16-17,20-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b15-13-,19-18-,24-22-,30-28- INCHIKEY: InChIKey=MEFQWPUMEMWTJP-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H74NO8P RETENTIONTIME: 19.18 IONMODE: Negative Links: MassBank UT001106; Comment: PrecursorMz=738.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 214.07 1 255.03 402 256.17 13 259.16 68 260.28 3 261.35 2 285.14 7 301.25 3 303.08 999 304.13 20 391.05 1 434.08 11 452.07 238 453.1 13 481.31 1 482.06 3 500.12 22 501.1 2 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 736.49 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC)CCCCCC(OCC(OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C41H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h7,9,13,15,18-19,22,24,28,30,39H,3-6,8,10-12,14,16-17,20-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b9-7-,15-13-,19-18-,24-22-,30-28- INCHIKEY: InChIKey=ZQEIXNIJLIKNTD-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C41H72NO8P RETENTIONTIME: 15.14 IONMODE: Negative Links: MassBank UT001107; Comment: PrecursorMz=736.49, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 214.21 2 222.96 2 224.27 3 230.95 2 237 1 253.12 2 255.05 518 256.27 17 257.11 197 258.13 7 265.05 1 283.16 5 299.1 2 301.03 999 302.08 56 434.25 28 434.98 4 450.27 3 452.04 348 453.12 17 479.96 20 480.75 3 498.01 27 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 766.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OP(=O)(OCCN)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCCCCCCCC INCHI: InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h17-18,20-21,24,26,30,32,41H,3-16,19,22-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b18-17-,21-20-,26-24-,32-30- INCHIKEY: InChIKey=ZQEIXNIJLIKNTD-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C43H78NO8P RETENTIONTIME: 23.75 IONMODE: Negative Links: MassBank UT001108; Comment: PrecursorMz=766.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 255.09 363 259.21 4 281.15 135 281.79 7 283.16 108 286.89 24 303.04 47 304.17 8 305.21 168 306.37 37 331.1 999 332.22 181 393.32 15 452.2 152 453.4 50 477.88 82 482.09 11 506.27 21 510.16 24 527.97 65 529.15 38 692.49 9 746.76 25 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 762.73 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OP(=O)(OCCN)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,41H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30- INCHIKEY: InChIKey=ZQEIXNIJLIKNTD-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C43H74NO8P RETENTIONTIME: 17.5 IONMODE: Negative Links: MassBank UT001109; CAS 202647-79-8; Comment: PrecursorMz=762.73, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 229.08 29 248.96 12 255.07 660 255.98 71 271.26 2 283.05 492 284.1 56 309.12 7 325.24 2 327.08 999 328.09 125 378.08 2 434.19 17 434.85 3 450.2 3 452.05 423 453.13 63 506.04 11 524 34 525.23 2 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 712.49 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC=CCC=CCCC(=O)OC(COP(OCCN)(O)=O)COC(=O)CCC=CCCCCCCCCCCC)CCCC INCHI: InChI=1S/C39H72NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,25-28,37H,3-19,21,23-24,29-36,40H2,1-2H3,(H,43,44)/b22-20-,27-25-,28-26- INCHIKEY: InChIKey=ZQEIXNIJLIKNTD-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C39H72NO8P RETENTIONTIME: 14.22 IONMODE: Negative Links: MassBank UT001110; Comment: PrecursorMz=712.49, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 253.17 349 254.11 36 261.04 11 279.1 999 280.17 186 432.15 7 450.21 156 476.93 4 507.99 6 525.89 12 536.35 6 661.82 16 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 736.49 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(CCC=CCCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C41H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,27-30,39H,3-12,14,16-17,20-21,23,25-26,31-38,42H2,1-2H3,(H,45,46)/b15-13-,19-18-,24-22-,29-27-,30-28- INCHIKEY: InChIKey=ZQEIXNIJLIKNTD-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C41H72NO8P RETENTIONTIME: 13.05 IONMODE: Negative Links: MassBank UT001111; Comment: PrecursorMz=736.49, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 21 253.06 399 254.04 77 259.14 44 260.03 19 275.18 40 277.18 7 281.3 21 285.19 8 303.07 999 304.23 139 329.12 17 389.11 15 432 69 450.01 241 451.12 16 472.3 6 482.03 27 500.19 32 531.89 13 617.9 10 662.15 44 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 734.48 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC(=O)OCC(OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O)COP(O)(=O)OCCN)C=CCCCCCCCCCCC INCHI: InChI=1S/C41H70NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h7,9,13,15,18-19,22,24,27-30,39H,3-6,8,10-12,14,16-17,20-21,23,25-26,31-38,42H2,1-2H3,(H,45,46)/b9-7-,15-13-,19-18-,24-22-,29-27-,30-28- INCHIKEY: InChIKey=ZQEIXNIJLIKNTD-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C41H70NO8P RETENTIONTIME: 9.7 IONMODE: Negative Links: MassBank UT001112; Comment: PrecursorMz=734.48, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 253.11 414 254.13 82 257.07 101 258 13 258.99 26 301.11 999 302.16 215 448.78 50 449.9 143 577.58 42 636.81 57 651.65 22 673.06 19 673.81 45 674.77 29 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 760.49 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CCN)P(O)(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COC(CCC=CCCCCCCCCCCC)=O INCHI: InChI=1S/C43H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,29-32,41H,3-4,6,8-10,12,14-16,19,22-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-,21-20-,26-24-,31-29-,32-30- INCHIKEY: InChIKey=ZQEIXNIJLIKNTD-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C43H72NO8P RETENTIONTIME: 11.31 IONMODE: Negative Links: MassBank UT001113; Comment: PrecursorMz=760.49, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 34 229.19 45 249.11 20 253.04 668 254.2 107 256.83 3 275.04 4 279.13 7 281.19 4 283.16 431 284.07 66 300.94 41 303.24 8 325.06 4 327.09 999 328.09 134 389.2 6 432.18 17 433.32 4 450.05 584 451.18 31 463.14 2 466.13 8 474.03 6 475.81 7 476.84 3 484.3 5 505.99 11 524.18 28 525.04 4 640.49 8 678.49 6 686.43 4 718.68 4 740.84 5 NAME: Phosphatidylethanolamine 17 PRECURSORMZ: 728.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCC)CCC(OCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C40H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21,23,27,29,38H,3-20,22,24-26,28,30-37,41H2,1-2H3,(H,44,45)/b23-21-,29-27- INCHIKEY: InChIKey=ZQEIXNIJLIKNTD-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C40H76NO8P RETENTIONTIME: 24.81 IONMODE: Negative Links: MassBank UT001115; Comment: PrecursorMz=728.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 232.99 4 260.9 5 269.16 296 270.19 26 279.08 999 280.09 124 281.2 2 420.14 3 447.96 3 449.2 4 457.66 6 458.41 4 466.06 151 467.23 26 476.26 10 639.69 5 NAME: Phosphatidylethanolamine 17 PRECURSORMZ: 754.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OP(=O)(OCCN)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCCCCCCCCC INCHI: InChI=1S/C42H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h19-20,23,25,29,31,40H,3-18,21-22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/b20-19-,25-23-,31-29- INCHIKEY: InChIKey=ZQEIXNIJLIKNTD-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C42H78NO8P RETENTIONTIME: 26.11 IONMODE: Negative Links: MassBank UT001116; Comment: PrecursorMz=754.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 261.42 20 269.28 265 270.05 73 280.19 16 305.17 999 306.22 97 320.12 17 448 39 466.23 145 549.11 29 669.78 49 NAME: Phosphatidylethanolamine 17 PRECURSORMZ: 752.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OP(=O)(OCCN)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC INCHI: InChI=1S/C42H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,29,31,40H,3-12,14,16-18,21-22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/b15-13-,20-19-,25-23-,31-29- INCHIKEY: InChIKey=ZQEIXNIJLIKNTD-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C42H76NO8P RETENTIONTIME: 23.04 IONMODE: Negative Links: MassBank UT001117; Comment: PrecursorMz=752.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 259.2 61 260.2 11 269.13 349 270.17 33 285.17 4 303.09 999 304.2 85 305.91 4 322.85 1 329.14 8 332.02 2 439.47 1 446.27 2 448.13 15 464.43 6 466.06 273 466.94 19 481.98 4 499.96 17 NAME: Phosphatidylethanolamine 17 PRECURSORMZ: 776.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COP(OCCN)(O)=O)COC(CCCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C44H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25,27,31,33,42H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-30,32,34-41,45H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,22-21-,27-25-,33-31- INCHIKEY: InChIKey=ZQEIXNIJLIKNTD-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C44H76NO8P RETENTIONTIME: 21.28 IONMODE: Negative Links: MassBank UT001118; Comment: PrecursorMz=776.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 24 229.24 9 249.36 10 250.23 15 257.18 7 269.17 910 270.16 88 282.65 53 283.28 562 284.17 91 307.17 13 308.04 5 309.21 21 327.1 999 328.11 145 329.16 34 418.91 22 448.1 29 466.16 599 467.11 75 506 21 506.91 8 523.82 43 538.09 27 599.52 9 NAME: Phosphatidylethanolamine 17 PRECURSORMZ: 726.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC(=O)OCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(O)(=O)OCCN)C=CCCCCCCCCCCCC INCHI: InChI=1S/C40H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21,23,26-29,38H,3-20,22,24-25,30-37,41H2,1-2H3,(H,44,45)/b23-21-,28-26-,29-27- INCHIKEY: InChIKey=ZQEIXNIJLIKNTD-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C40H74NO8P RETENTIONTIME: 16.85 IONMODE: Negative Links: MassBank UT001119; Comment: PrecursorMz=726.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 261.04 11 267.22 282 268.17 69 279.2 999 280.17 177 281.2 39 464.02 81 465.34 9 NAME: Phosphatidylethanolamine 17 PRECURSORMZ: 774.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(OC(COC(CCC=CCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C44H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25,27,30-33,42H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-29,34-41,45H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,22-21-,27-25-,32-30-,33-31- INCHIKEY: InChIKey=ZQEIXNIJLIKNTD-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C44H74NO8P RETENTIONTIME: 13.86 IONMODE: Negative Links: MassBank UT001120; Comment: PrecursorMz=774.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 229.47 19 267.08 522 268.24 126 283.15 450 284.25 113 309.2 20 327.15 999 328.19 244 358.99 18 404.6 40 446.35 47 464.14 517 465.18 79 490.66 26 523.9 45 537.83 20 626.79 27 627.8 25 692.07 37 699.55 27 714.07 52 714.81 21 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 718.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCC)CCCC(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(OCCN)(O)=O)=O INCHI: InChI=1S/C39H78NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h37H,3-36,40H2,1-2H3,(H,43,44) INCHIKEY: InChIKey=ZQEIXNIJLIKNTD-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C39H78NO8P RETENTIONTIME: 36.96 IONMODE: Negative Links: MassBank UT001121; CAS 45321-50-4; Comment: PrecursorMz=718.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 255.1 999 256.31 25 283.22 392 284.24 76 368.92 29 434.18 26 462.12 61 463.07 11 480.1 108 635.55 105 636.42 18 654.8 18 686.78 20 687.64 32 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 746.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCC)CCC(OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46) INCHIKEY: InChIKey=AMRQXHFXNZFDCH-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C41H82NO8P RETENTIONTIME: 44.09 IONMODE: Negative Links: MassBank UT001122; CAS 4537-76-2; LIPIDBANK PGP2414; Comment: PrecursorMz=746.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 281.08 151 283.38 999 423.29 162 463.97 224 480.03 213 582.14 255 582.86 124 664.68 476 681.14 312 683.05 436 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 744.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCC)CCC(OCC(OC(CCC=CCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,39H,3-27,29,31-38,42H2,1-2H3,(H,45,46)/b30-28- INCHIKEY: InChIKey=AMRQXHFXNZFDCH-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C41H80NO8P RETENTIONTIME: 35.06 IONMODE: Negative Links: MassBank UT001123; Comment: PrecursorMz=744.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 279.2 1 281.06 999 282.16 75 283.08 331 284.24 20 301.06 1 309.38 4 419.17 2 420.26 2 432.62 1 460.05 7 462.09 6 463.33 1 478.12 15 480.09 104 481.24 14 604.48 1 652.62 1 680.88 4 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 742.83 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCC)CCC(OCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,39H,3-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b24-22-,30-28- INCHIKEY: InChIKey=AMRQXHFXNZFDCH-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C41H78NO8P RETENTIONTIME: 28.65 IONMODE: Negative Links: MassBank UT001124; Comment: PrecursorMz=742.83, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 261.07 6 265.16 2 279.1 999 280.2 137 283.14 383 284.08 56 307.28 1 414.92 1 458 5 458.88 2 462.16 13 463.17 3 476.05 17 477.01 4 480.11 127 481.18 31 640.76 1 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 740.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCC)CCC(OCC(OC(CCC=CCC=CCC=CCCCCCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h16,18,22,24,28,30,39H,3-15,17,19-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b18-16-,24-22-,30-28- INCHIKEY: InChIKey=AMRQXHFXNZFDCH-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C41H76NO8P RETENTIONTIME: 24.57 IONMODE: Negative Links: MassBank UT001125; Comment: PrecursorMz=740.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 254.95 15 258.84 6 277.03 999 278.18 137 279.27 42 281.07 7 283.14 519 284.21 25 305.14 171 306.35 14 452.01 44 462.18 26 476.25 8 480.14 279 481.35 17 484.34 8 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 772.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCCCCCCCCC(OCC(OC(=O)CCC=CCCCCCCCCCCCCCCC)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C43H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h30,32,41H,3-29,31,33-40,44H2,1-2H3,(H,47,48)/b32-30- INCHIKEY: InChIKey=AMRQXHFXNZFDCH-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C43H84NO8P RETENTIONTIME: 42.41 IONMODE: Negative Links: MassBank UT001126; Comment: PrecursorMz=772.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 283.2 266 284.18 32 295.16 2 309.1 999 310.15 178 419.92 3 462.04 6 462.79 3 480.18 123 481.08 7 488.39 8 505.79 6 507.16 3 604.61 1 606.77 3 608.68 3 622.13 2 667.36 2 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 768.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCCCCCCCCC(OCC(COP(O)(=O)OCCN)OC(=O)CCC=CCC=CCC=CCCCCCCCCC)=O INCHI: InChI=1S/C43H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,30,32,41H,3-18,21-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b20-19-,26-24-,32-30- INCHIKEY: InChIKey=AMRQXHFXNZFDCH-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C43H80NO8P RETENTIONTIME: 30.36 IONMODE: Negative Links: MassBank UT001127; Comment: PrecursorMz=768.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 260.96 7 262.37 1 267.09 1 283.12 404 284.15 34 287.48 1 303.06 2 305.04 999 306.13 80 406.35 1 420.22 1 440.92 1 462.25 15 480.09 141 481.16 11 484.05 9 485.33 1 501.98 10 502.94 1 691.48 2 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 766.32 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCCCCCCCCC(OCC(COP(O)(=O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)=O INCHI: InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,41H,3-12,14,16-18,21-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b15-13-,20-19-,26-24-,32-30- INCHIKEY: InChIKey=AMRQXHFXNZFDCH-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C43H78NO8P RETENTIONTIME: 27.06 IONMODE: Negative Links: MassBank UT001128; Comment: PrecursorMz=766.32, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 259.04 66 259.65 1 283.15 478 285.28 2 303.05 999 419.15 1 439.11 2 462.06 11 480.05 263 480.76 1 481.95 11 500.06 17 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 794.57 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP(OCCN)(O)=O)(COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCC=CCCCCCCCC INCHI: InChI=1S/C45H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,32,34,43H,3-16,18,20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b19-17-,22-21-,28-26-,34-32- INCHIKEY: InChIKey=AMRQXHFXNZFDCH-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C45H82NO8P RETENTIONTIME: 32.04 IONMODE: Negative Links: MassBank UT001129; Comment: PrecursorMz=794.57, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 28 233.33 6 253.18 2 283.15 340 284.2 44 287.33 23 303.31 2 311.27 8 329.21 1 331.04 999 332.11 145 407.11 2 424.74 3 462.02 18 480.16 158 481.33 16 508.21 6 509.82 10 511.04 7 528.13 13 594.56 9 707.15 4 708.03 1 711.79 2 719.64 11 720.62 3 730.78 33 761.87 1 777.12 1 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 792.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP(OCCN)(O)=O)(COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC INCHI: InChI=1S/C45H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,32,34,43H,3-10,12,14-16,18,20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b13-11-,19-17-,22-21-,28-26-,34-32- INCHIKEY: InChIKey=AMRQXHFXNZFDCH-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C45H80NO8P RETENTIONTIME: 29.77 IONMODE: Negative Links: MassBank UT001130; CAS 202647-87-8; Comment: PrecursorMz=792.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 283.12 604 284.07 122 285.18 336 286.16 118 311.03 21 329.13 999 330.22 228 346.29 18 462.83 18 480.17 198 481.13 18 482.03 14 508.16 33 586.47 64 627.71 18 640.55 12 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 790.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COP(OCCN)(O)=O)COC(CCCCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C45H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32- INCHIKEY: InChIKey=AMRQXHFXNZFDCH-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C45H78NO8P RETENTIONTIME: 24.94 IONMODE: Negative Links: MassBank UT001131; CAS 202647-82-3; Comment: PrecursorMz=790.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 229.23 7 245.36 1 249.22 7 250.13 1 255.04 2 267.1 1 280.84 3 283.12 999 284.3 102 309.08 4 310.21 3 327.01 686 328.04 71 418.85 3 462.16 14 463.13 3 480.02 402 481.1 47 506.09 20 507 1 524.11 7 525.43 2 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 740.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC(=O)OCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(O)(=O)OCCN)C=CCCCCCCCCCCCCC INCHI: InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,27-30,39H,3-21,23,25-26,31-38,42H2,1-2H3,(H,45,46)/b24-22-,29-27-,30-28- INCHIKEY: InChIKey=AMRQXHFXNZFDCH-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C41H76NO8P RETENTIONTIME: 20.13 IONMODE: Negative Links: MassBank UT001132; Comment: PrecursorMz=740.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 21 243.38 2 256.24 2 256.98 2 260.29 1 261.09 1 279.09 999 280.39 81 281.11 323 282.02 22 302.33 1 303.15 1 304.35 1 404 1 417.21 1 452.13 3 453.12 2 457.98 2 460.13 5 475.99 21 478.05 111 478.99 15 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 758.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(C(CCCCCCCCCCCCCCCCCC)=O)C(COC(CCC=CCCCCCCCCCCCCC)=O)COP(OCCN)(O)=O INCHI: InChI=1S/C42H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,40H,3-27,29,31-39,43H2,1-2H3,(H,46,47)/b30-28- INCHIKEY: InChIKey=AMRQXHFXNZFDCH-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C42H82NO8P RETENTIONTIME: 36.74 IONMODE: Negative Links: MassBank UT001133; Comment: PrecursorMz=758.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 5 281.35 354 297.23 481 494.29 349 675.82 999 676.78 470 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 770.57 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCCC(=O)OC(COC(CCC=CCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)CCCCCCCCCCCCC INCHI: InChI=1S/C43H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h29-32,41H,3-28,33-40,44H2,1-2H3,(H,47,48)/b31-29-,32-30- INCHIKEY: InChIKey=AMRQXHFXNZFDCH-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C43H82NO8P RETENTIONTIME: 32.24 IONMODE: Negative Links: MassBank UT001134; Comment: PrecursorMz=770.57, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 281 294 282.32 27 284.07 12 305.14 25 309.09 999 310.23 156 389.52 8 446.29 9 478.07 96 479.12 52 505.86 19 576.61 33 672.08 9 676.74 17 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 768.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CCN)P(O)(=O)OCC(OC(=O)CCC=CCC=CCCCCCCCCCCCC)COC(CCC=CCCCCCCCCCCCCC)=O INCHI: InChI=1S/C43H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h24,26,29-32,41H,3-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b26-24-,31-29-,32-30- INCHIKEY: InChIKey=AMRQXHFXNZFDCH-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C43H80NO8P RETENTIONTIME: 26.08 IONMODE: Negative Links: MassBank UT001135; Comment: PrecursorMz=768.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 279.39 33 281.26 230 282.12 44 283.35 23 303.96 14 307.12 999 308.19 178 309.23 25 335.33 36 336.22 13 460.19 34 466.87 34 478.3 61 478.97 39 480.23 43 506.21 46 507.28 13 630.75 31 666.36 23 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 764.22 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CCN)P(O)(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)COC(CCC=CCCCCCCCCCCCCC)=O INCHI: InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,29-32,41H,3-12,14,16-18,21-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b15-13-,20-19-,26-24-,31-29-,32-30- INCHIKEY: InChIKey=JWYUFVNJZUSCSM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H76NO8P RETENTIONTIME: 18.55 IONMODE: Negative Links: MassBank UT001136; Comment: PrecursorMz=764.22, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 233 1 255.17 2 256.17 1 259.17 88 281.12 505 283.33 2 283.98 1 285.09 4 287.04 1 303.11 999 326.64 1 328.04 7 438.81 1 452.27 3 453.08 2 454.21 2 460.12 30 478.2 272 481.93 18 499.98 19 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 762.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CCN)P(O)(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCCC)COC(CCC=CCCCCCCCCCCCCC)=O INCHI: InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,24,26,29-32,41H,3-6,8,10-12,14,16-18,21-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b9-7-,15-13-,20-19-,26-24-,31-29-,32-30- INCHIKEY: InChIKey=JWYUFVNJZUSCSM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H74NO8P RETENTIONTIME: 14.51 IONMODE: Negative Links: MassBank UT001137; Comment: PrecursorMz=762.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 34 223 5 255.13 33 256.33 27 257.16 235 258.22 49 259.2 10 261.09 5 267.25 4 279.17 113 281.09 851 282.13 81 283.26 5 301.03 999 302.09 204 302.97 119 304.19 51 326.06 28 327.08 4 329.12 17 432.13 3 452.68 17 454.22 16 455.06 9 460.14 18 474.13 11 476.12 54 476.91 15 478.11 355 479.22 69 480.1 39 481.22 9 498.01 44 525.22 8 688.03 6 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 798.6 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(OC(CCC=CCCCCCCCCCCCCCCCCC)=O)(COP(O)(=O)OCCN)COC(CCC=CCCCCCCCCCCCCC)=O INCHI: InChI=1S/C45H86NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h31-34,43H,3-30,35-42,46H2,1-2H3,(H,49,50)/b33-31-,34-32- INCHIKEY: InChIKey=JWYUFVNJZUSCSM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H86NO8P RETENTIONTIME: 39.83 IONMODE: Negative Links: MassBank UT001138; Comment: PrecursorMz=798.6, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 281.14 520 306.53 71 309.18 137 337.18 999 338.13 417 478.02 41 506.73 35 516.82 60 533.95 24 618.77 36 634.77 48 693.86 51 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 792.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC)CCCCC=CCCC(OCC(OC(CCC=CCC=CCC=CCC=CCCCCCCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C45H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,31-34,43H,3-16,18,20,23-25,27,29-30,35-42,46H2,1-2H3,(H,49,50)/b19-17-,22-21-,28-26-,33-31-,34-32- INCHIKEY: InChIKey=JWYUFVNJZUSCSM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H80NO8P RETENTIONTIME: 23.14 IONMODE: Negative Links: MassBank UT001139; Comment: PrecursorMz=792.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 254.96 19 278.95 36 281.22 389 282 14 283.27 30 287.21 28 306.28 16 327.22 60 328.09 56 329.26 45 331.08 999 332.06 318 414.79 39 478.32 148 481.25 31 528.37 19 689.56 47 690.6 25 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 788.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(OC(COC(CCC=CCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C45H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31-34,43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32- INCHIKEY: InChIKey=JWYUFVNJZUSCSM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H76NO8P RETENTIONTIME: 16.77 IONMODE: Negative Links: MassBank UT001140; Comment: PrecursorMz=788.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 229.03 19 230.28 1 248.99 11 281.07 788 282.34 117 283.01 512 284.23 35 291.23 6 292.15 2 327.12 999 328.13 76 460.12 38 462.51 3 478.05 488 479.06 46 506.34 14 507.07 3 524.03 44 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 762.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCC=CCC=CCCC(OCC(COP(OCCN)(O)=O)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)=O INCHI: InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,23-26,29-32,41H,3-12,14,16-18,21-22,27-28,33-40,44H2,1-2H3,(H,47,48)/b15-13-,20-19-,25-23-,26-24-,31-29-,32-30- INCHIKEY: InChIKey=JWYUFVNJZUSCSM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H74NO8P RETENTIONTIME: 13.79 IONMODE: Negative Links: MassBank UT001141; Comment: PrecursorMz=762.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 25 253.04 2 259.11 77 260.29 11 275.17 3 279.11 475 280.1 79 280.74 2 284.89 6 303.09 999 304.22 160 327.06 6 328.39 1 329.15 9 330.42 9 438.41 2 458.03 22 476.15 187 477.15 31 482.16 18 483.06 3 499.94 7 678.89 2 685.3 8 687.19 3 688.37 13 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 760.49 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCC=CCC=CCCC(OCC(COP(OCCN)(O)=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCC)=O INCHI: InChI=1S/C43H72NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,23-26,29-32,41H,3-6,8,10-12,14,16-18,21-22,27-28,33-40,44H2,1-2H3,(H,47,48)/b9-7-,15-13-,20-19-,25-23-,26-24-,31-29-,32-30- INCHIKEY: InChIKey=JWYUFVNJZUSCSM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H72NO8P RETENTIONTIME: 10.73 IONMODE: Negative Links: MassBank UT001142; Comment: PrecursorMz=760.49, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 223.95 19 257.26 125 258.05 19 259.21 17 276.53 50 277.17 239 278.08 82 279.09 661 280.21 123 282.93 14 285.03 65 301.17 999 302.2 154 303.14 568 304.34 111 458.03 95 473.97 141 475.01 104 476.01 307 477.16 99 479.97 46 554.92 19 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 786.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COP(O)(=O)OCCN)COC(CCC=CCC=CCCCCCCCCCC)=O INCHI: InChI=1S/C45H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25-28,31-34,43H,3-4,6,8-10,12,14-16,18,20,23-24,29-30,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,27-25-,28-26-,33-31-,34-32- INCHIKEY: InChIKey=JWYUFVNJZUSCSM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H74NO8P RETENTIONTIME: 12.23 IONMODE: Negative Links: MassBank UT001143; Comment: PrecursorMz=786.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 39 226.79 1 229.09 20 231.25 2 240.44 6 241.13 3 242.85 2 249.18 8 250.85 3 255.04 1 259.1 17 279.08 867 280.19 65 281.06 5 283.1 559 284.23 78 285.13 1 299.17 3 303.07 158 303.97 3 309.11 11 310.24 2 326.99 999 328.16 119 402.2 2 415.25 4 422.6 2 457.97 27 459 6 476.09 574 477.13 82 483.23 3 500.11 29 501.1 12 506.09 27 524 30 525.04 11 571.71 2 688.78 3 712.35 2 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 736.49 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(C(CCC=CCC=CCC=CCCCCCCC)=O)CC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(O)(=O)OCCN INCHI: InChI=1S/C41H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15,17,21-24,27-30,39H,3-14,16,18-20,25-26,31-38,42H2,1-2H3,(H,45,46)/b17-15-,23-21-,24-22-,29-27-,30-28- INCHIKEY: InChIKey=JWYUFVNJZUSCSM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H72NO8P RETENTIONTIME: 11.2 IONMODE: Negative Links: MassBank UT001144; Comment: PrecursorMz=736.49, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 277.19 350 279.1 999 280.13 110 371.82 8 451.95 15 474.02 147 475.13 13 674.93 15 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 784.49 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COP(O)(=O)OCCN)COC(CCC=CCC=CCC=CCCCCCCC)=O INCHI: InChI=1S/C45H72NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21-22,25-28,31-34,43H,3-4,6,8-10,12,14-15,20,23-24,29-30,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,18-16-,19-17-,22-21-,27-25-,28-26-,33-31-,34-32- INCHIKEY: InChIKey=JWYUFVNJZUSCSM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H72NO8P RETENTIONTIME: 9.09 IONMODE: Negative Links: MassBank UT001145; Comment: PrecursorMz=784.49, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 229.22 52 249.15 71 277.13 580 278.01 196 279.25 100 283.06 999 283.75 350 302.5 43 327.14 602 328.14 207 375.58 61 473.44 105 474.23 368 475.4 51 486.66 49 524.11 143 619.36 84 NAME: Phosphatidylethanolamine 19 PRECURSORMZ: 756.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OP(=O)(OCCN)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCCCCCCCCCC INCHI: InChI=1S/C42H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h23,25,29,31,40H,3-22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/b25-23-,31-29- INCHIKEY: InChIKey=JWYUFVNJZUSCSM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H80NO8P RETENTIONTIME: 33.26 IONMODE: Negative Links: MassBank UT001147; Comment: PrecursorMz=756.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 255.28 4 261.15 3 279.05 999 280.11 219 283.52 5 293.12 4 297.13 367 298.02 51 475.71 7 476.33 16 477.99 3 494.12 187 495.24 76 636.83 6 673.42 9 674.4 25 696.22 3 NAME: Phosphatidylethanolamine 19 PRECURSORMZ: 780.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COP(OCCN)(O)=O)COC(CCCCCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C44H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,25,27,31,33,42H,3-12,14,16-18,20,22-24,26,28-30,32,34-41,45H2,1-2H3,(H,48,49)/b15-13-,21-19-,27-25-,33-31- INCHIKEY: InChIKey=JWYUFVNJZUSCSM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H80NO8P RETENTIONTIME: 31.33 IONMODE: Negative Links: MassBank UT001148; Comment: PrecursorMz=780.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 259.17 111 260.31 5 261.24 2 277.07 1 282.73 3 285.23 6 285.94 1 297.12 581 298.17 75 303.05 999 304.11 93 304.88 1 317.08 2 432.77 3 475.92 32 481.9 15 494.18 302 495.26 45 500.38 5 501.17 7 632.05 2 698.23 8 730.37 13 NAME: Phosphatidylethanolamine 19 PRECURSORMZ: 804.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCC)CCCCCC(OCC(COP(OCCN)(O)=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)=O INCHI: InChI=1S/C46H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47)42-52-45(48)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,33,35,44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-32,34,36-43,47H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,23-22-,29-27-,35-33- INCHIKEY: InChIKey=JWYUFVNJZUSCSM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H80NO8P RETENTIONTIME: 29.02 IONMODE: Negative Links: MassBank UT001149; Comment: PrecursorMz=804.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 241.13 11 248.74 8 256.32 45 280.19 7 281.33 20 283.07 531 284 113 297.25 999 298.21 96 309.18 21 327.15 927 328.03 196 494.17 484 495.17 101 505.87 20 518.04 10 521.27 21 524.29 12 NAME: Phosphatidylethanolamine 20 PRECURSORMZ: 770.57 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OP(=O)(OCCN)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCCCCCCCCCC INCHI: InChI=1S/C43H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h24,26,30,32,41H,3-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b26-24-,32-30- INCHIKEY: InChIKey=JWYUFVNJZUSCSM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H82NO8P RETENTIONTIME: 37.56 IONMODE: Negative Links: MassBank UT001150; Comment: PrecursorMz=770.57, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 243.48 2 279.04 999 280.1 108 311.16 454 312.28 74 457.77 5 458.38 4 476.19 1 477.08 2 490.14 16 508.01 175 509.08 29 567.67 4 695.72 1 NAME: Phosphatidylethanolamine 20 PRECURSORMZ: 796.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP(OCCN)(O)=O)(COC(CCCCCCCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCCCCCCCCC INCHI: InChI=1S/C45H84NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,26,28,32,34,43H,3-19,21,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b22-20-,28-26-,34-32- INCHIKEY: InChIKey=KIEDNEWSYUYDSN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H84NO8P RETENTIONTIME: 38.92 IONMODE: Negative Links: MassBank UT001151; Comment: PrecursorMz=796.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 261.29 23 305.07 999 306.14 39 311.04 326 312.17 81 342.29 40 490.44 49 508.13 160 616.13 56 620.15 22 631.47 36 632.51 23 NAME: Phosphatidylethanolamine 20 PRECURSORMZ: 794.57 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COP(OCCN)(O)=O)COC(CCCCCCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C45H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,26,28,32,34,43H,3-13,15,17-19,21,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b16-14-,22-20-,28-26-,34-32- INCHIKEY: InChIKey=KIEDNEWSYUYDSN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H82NO8P RETENTIONTIME: 35.73 IONMODE: Negative Links: MassBank UT001152; Comment: PrecursorMz=794.57, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 29 259.05 84 260.15 5 275.23 3 285.02 2 301.23 4 303.07 999 304.1 106 307.28 1 311.2 597 312.26 69 332.22 5 439.14 3 446.62 1 482.09 16 482.94 1 490.18 24 491.22 2 500.13 22 501.39 3 506.46 3 508.09 284 509.13 70 706.94 1 712.65 1 730.81 18 733.75 3 744.08 3 750.72 3 758.33 3 NAME: Phosphatidylethanolamine 20 PRECURSORMZ: 792.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCCC(=O)OC(COP(OCCN)(O)=O)COC(CCCCCCCCCCCCCCCCCCC)=O)=CCC=CCC=CCC=CCCC INCHI: InChI=1S/C45H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h8,10,14,16,20,22,26,28,32,34,43H,3-7,9,11-13,15,17-19,21,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b10-8-,16-14-,22-20-,28-26-,34-32- INCHIKEY: InChIKey=KIEDNEWSYUYDSN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H80NO8P RETENTIONTIME: 30.82 IONMODE: Negative Links: MassBank UT001153; Comment: PrecursorMz=792.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 257.26 274 283.33 45 284.2 39 286.16 69 301.06 715 302.29 219 303.02 48 311.3 999 312.32 73 327.19 85 329.3 45 330.16 36 480.25 78 508.05 145 508.98 29 626.2 39 670.99 83 NAME: Phosphatidylethanolamine 20 PRECURSORMZ: 814.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(C(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)C(COC(=O)CCC=CCC=CCCCCCCCCCCCC)COP(O)(=O)OCCN INCHI: InChI=1S/C47H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,27-30,33-36,45H,3-4,6,8-10,12,14-16,18,20-21,23,25-26,31-32,37-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,24-22-,29-27-,30-28-,35-33-,36-34- INCHIKEY: InChIKey=KIEDNEWSYUYDSN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H78NO8P RETENTIONTIME: 17.4 IONMODE: Negative Links: MassBank UT001154; Comment: PrecursorMz=814.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 238.85 22 249.25 38 281.26 47 283.21 344 284.27 30 307.2 766 308.39 107 327.11 999 328.41 24 329.2 30 504.04 712 505.01 106 636.55 24 NAME: Phosphatidylethanolamine 20 PRECURSORMZ: 788.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COP(O)(=O)OCCN)COC(CCC=CCC=CCC=CCCCCCCCCC)=O INCHI: InChI=1S/C45H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,19-22,25-28,31-34,43H,3-13,15,17-18,23-24,29-30,35-42,46H2,1-2H3,(H,49,50)/b16-14-,21-19-,22-20-,27-25-,28-26-,33-31-,34-32- INCHIKEY: InChIKey=KIEDNEWSYUYDSN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H76NO8P RETENTIONTIME: 14.81 IONMODE: Negative Links: MassBank UT001155; Comment: PrecursorMz=788.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 260.26 29 282.05 38 303.18 999 304.15 23 305.1 354 306.2 84 329.14 43 502.06 247 503.25 160 505.08 280 506.06 166 NAME: Phosphatidylethanolamine 20 PRECURSORMZ: 810.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCC=CCCCCCC)=CCC=CCCC(OCC(OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C47H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27-30,33-36,45H,3-4,6,8-10,12,15,18,21,25-26,31-32,37-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,16-14-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- INCHIKEY: InChIKey=KIEDNEWSYUYDSN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H74NO8P RETENTIONTIME: 10.83 IONMODE: Negative Links: MassBank UT001156; Comment: PrecursorMz=810.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 259.34 62 283.13 124 303.12 999 304.1 96 327.18 268 420.2 10 427.33 13 476.28 17 497.56 50 499.99 172 506.12 93 523.92 169 525.16 24 554.1 43 NAME: Phosphatidylethanolamine 22 PRECURSORMZ: 798.6 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC(OCC(COP(OCCN)(O)=O)OC(CCC=CCC=CCCCCCCCCCC)=O)=O)CCCCCCCCCCCCCCC INCHI: InChI=1S/C45H86NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h26,28,32,34,43H,3-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b28-26-,34-32- INCHIKEY: InChIKey=KIEDNEWSYUYDSN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H86NO8P RETENTIONTIME: 44.56 IONMODE: Negative Links: MassBank UT001157; Comment: PrecursorMz=798.6, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 279.12 999 280.29 120 335.66 15 339.28 483 340.33 118 458.36 7 476.16 8 536.16 113 537.11 22 NAME: Phosphatidylethanolamine 22 PRECURSORMZ: 796.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C=CCCC(OC(COC(CCC=CCCCCCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O)C=CCCCCCCCCCC INCHI: InChI=1S/C45H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h26,28,31-34,43H,3-25,27,29-30,35-42,46H2,1-2H3,(H,49,50)/b28-26-,33-31-,34-32- INCHIKEY: InChIKey=KIEDNEWSYUYDSN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H84NO8P RETENTIONTIME: 34.07 IONMODE: Negative Links: MassBank UT001158; Comment: PrecursorMz=796.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 255.04 21 279.14 515 280.41 126 307.45 17 309.05 17 337.25 999 338.1 162 405.06 21 468.5 31 476.11 27 534.16 21 535.41 21 562.38 23 698.78 40 NAME: Phosphatidylethanolamine 22 PRECURSORMZ: 834.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(C(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)C(COP(OCCN)(O)=O)COC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O INCHI: InChI=1S/C49H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,47H,3-4,9-10,15-16,21-22,27-28,33-34,39-46,50H2,1-2H3,(H,53,54)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- INCHIKEY: InChIKey=KIEDNEWSYUYDSN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C49H74NO8P RETENTIONTIME: 9.57 IONMODE: Negative Links: MassBank UT001159; CAS 87879-53-6; Comment: PrecursorMz=834.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 249.64 51 283.15 808 284.11 114 309.27 15 327.02 999 328.18 91 506.04 61 506.82 23 524.01 440 524.97 114 597.85 23 645.35 35 NAME: Phosphatidylethanolamine alkenyl 16 PRECURSORMZ: 724.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC)=CCC=CCC=CCCC(OC(COP(O)(=O)OCCN)COC=CCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h19-20,22,24,28,30,33,36,40H,3-18,21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b20-19-,24-22-,30-28-,36-33+ INCHIKEY: InChIKey=KIEDNEWSYUYDSN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H76NO7P RETENTIONTIME: 25.56 IONMODE: Negative Links: MassBank UT001160; Comment: PrecursorMz=724.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 261.27 8 303.04 14 305.16 999 306.17 138 418.09 42 436.05 143 437.06 94 525.87 17 617.84 8 NAME: Phosphatidylethanolamine alkenyl 16 PRECURSORMZ: 722.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COP(O)(=O)OCCN)COC=CCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C41H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h13,15,19-20,22,24,28,30,33,36,40H,3-12,14,16-18,21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b15-13-,20-19-,24-22-,30-28-,36-33+ INCHIKEY: InChIKey=KIEDNEWSYUYDSN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H74NO7P RETENTIONTIME: 22.42 IONMODE: Negative Links: MassBank UT001161; Comment: PrecursorMz=722.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 205.13 4 239.21 1 255.26 2 256.06 3 259.16 75 260.2 4 275.17 1 283.19 1 286.26 4 301.16 3 303.04 999 304.09 36 375.21 6 376.1 1 416.89 1 418.18 72 418.98 1 436.07 369 437.16 12 482.27 2 493.12 1 663.02 1 NAME: Phosphatidylethanolamine alkenyl 16 PRECURSORMZ: 720.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=COCC(OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O)COP(O)(=O)OCCN)CCCCCCCCCCCCCC INCHI: InChI=1S/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,22,24,28,30,33,36,40H,3-6,8,10-12,14,16-18,21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b9-7-,15-13-,20-19-,24-22-,30-28-,36-33+ INCHIKEY: InChIKey=KIEDNEWSYUYDSN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H72NO7P RETENTIONTIME: 17.97 IONMODE: Negative Links: MassBank UT001162; Comment: PrecursorMz=720.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 238.89 11 255.94 28 257.15 183 273.19 8 301.04 999 302.17 146 303.18 143 375.49 28 418.15 127 434.03 35 436.19 590 437.21 49 660.31 18 NAME: Phosphatidylethanolamine alkenyl 16 PRECURSORMZ: 750.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCCCCCCCC INCHI: InChI=1S/C43H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h17,19,21-22,24,26,30,32,35,38,42H,3-16,18,20,23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b19-17-,22-21-,26-24-,32-30-,38-35+ INCHIKEY: InChIKey=KIEDNEWSYUYDSN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H78NO7P RETENTIONTIME: 27.27 IONMODE: Negative Links: MassBank UT001163; Comment: PrecursorMz=750.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 255.15 11 258.79 4 287.17 31 303.13 32 304.04 6 305.27 5 329.13 9 331.14 999 332.25 108 375.18 8 380.69 4 418.11 17 419.23 17 436.05 342 437.25 50 NAME: Phosphatidylethanolamine alkenyl 16 PRECURSORMZ: 748.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC INCHI: InChI=1S/C43H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,24,26,30,32,35,38,42H,3-10,12,14-16,18,20,23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b13-11-,19-17-,22-21-,26-24-,32-30-,38-35+ INCHIKEY: InChIKey=KIEDNEWSYUYDSN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H76NO7P RETENTIONTIME: 21.59 IONMODE: Negative Links: MassBank UT001164; CAS 139367-65-0; Comment: PrecursorMz=748.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 33 228.71 2 231.2 5 239.45 1 243.22 3 251.03 9 252.3 4 254.86 3 258.82 8 281.12 4 282.89 6 285.07 152 285.99 9 292.89 5 303.23 12 307.24 1 312.2 2 327.16 13 329.13 999 330.2 137 375.13 6 377.12 2 401.27 3 418.19 38 419.11 4 434.47 3 436.08 400 437.14 65 438.02 12 439.18 7 444.59 1 462.22 9 708.86 2 712.42 5 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 728.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC=COCC(OC(CCC=CCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)CCCCCCCCCCCCC INCHI: InChI=1S/C41H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33,36,40H,3-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b30-28-,36-33+ INCHIKEY: InChIKey=WZJZMXBKUWKXTQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H80NO7P RETENTIONTIME: 39.29 IONMODE: Negative Links: MassBank UT001165; Comment: PrecursorMz=728.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 280.98 999 282.13 116 446.18 25 447.33 42 464.26 233 465.33 25 507.03 19 572.93 5 631.45 20 664.85 6 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 726.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC=COCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(O)(=O)OCCN)CCCCCCCCCCCCC INCHI: InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,33,36,40H,3-21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b24-22-,30-28-,36-33+ INCHIKEY: InChIKey=WZJZMXBKUWKXTQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H78NO7P RETENTIONTIME: 32.81 IONMODE: Negative Links: MassBank UT001166; Comment: PrecursorMz=726.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 261.29 3 267.35 7 279.07 999 280.25 96 420.04 9 446.55 15 464.15 199 465.16 19 643.49 4 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 726.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC=COCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(O)(=O)OCCN)CCCCCCCCCCCCC INCHI: InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,33,36,40H,3-21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b24-22-,30-28-,36-33+ INCHIKEY: InChIKey=WZJZMXBKUWKXTQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H78NO7P RETENTIONTIME: 32.81 IONMODE: Negative Links: MassBank UT001167; Comment: PrecursorMz=726.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 261.29 3 267.35 7 279.07 999 280.25 96 420.04 9 446.55 15 464.15 199 465.16 19 643.49 4 NAME: Phosphatidylethanolamine alkenyl 20 PRECURSORMZ: 754.58 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCC=CCC=CCCC(OC(COP(OCCN)(O)=O)COCCCC=CCCCCCCCCCCCCCCC)=O)CCCCC INCHI: InChI=1S/C43H82NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44)51-43(45)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h24,26,29-32,42H,3-23,25,27-28,33-41,44H2,1-2H3,(H,46,47)/b26-24-,31-29-,32-30- INCHIKEY: InChIKey=WZJZMXBKUWKXTQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H82NO7P RETENTIONTIME: 41.63 IONMODE: Negative Links: MassBank UT001168; Comment: PrecursorMz=754.58, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 279.07 999 279.98 276 453.62 30 492.24 339 493.4 27 575.65 46 630.78 23 NAME: Phosphatidylethanolamine alkenyl 20 PRECURSORMZ: 754.58 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCC=CCC=CCCC(OC(COP(OCCN)(O)=O)COCCCC=CCCCCCCCCCCCCCCC)=O)CCCCC INCHI: InChI=1S/C43H82NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44)51-43(45)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h24,26,29-32,42H,3-23,25,27-28,33-41,44H2,1-2H3,(H,46,47)/b26-24-,31-29-,32-30- INCHIKEY: InChIKey=WZJZMXBKUWKXTQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H82NO7P RETENTIONTIME: 41.63 IONMODE: Negative Links: MassBank UT001169; Comment: PrecursorMz=754.58, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 279.07 999 279.98 276 453.62 30 492.24 339 493.4 27 575.65 46 630.78 23 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 750.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC INCHI: InChI=1S/C43H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,24,26,30,32,35,38,42H,3-12,14,16-18,20,22-23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b15-13-,21-19-,26-24-,32-30-,38-35+ INCHIKEY: InChIKey=WZJZMXBKUWKXTQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H78NO7P RETENTIONTIME: 30.62 IONMODE: Negative Links: MassBank UT001170; Comment: PrecursorMz=750.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 255.98 1 259.05 81 260.08 12 283.31 3 284.15 1 285.1 5 301.24 1 303.06 999 304.18 65 330.31 1 331.33 1 403.27 1 446.27 68 447.25 1 464.19 387 465.13 35 551.04 2 655.1 2 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 748.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCC INCHI: InChI=1S/C43H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h7,9,13,15,19,21,24,26,30,32,35,38,42H,3-6,8,10-12,14,16-18,20,22-23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b9-7-,15-13-,21-19-,26-24-,32-30-,38-35+ INCHIKEY: InChIKey=WZJZMXBKUWKXTQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H76NO7P RETENTIONTIME: 25.73 IONMODE: Negative Links: MassBank UT001171; Comment: PrecursorMz=748.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 245.03 21 257.26 199 258.15 12 283.05 45 301.01 999 301.78 13 303.07 166 304.06 13 403.05 26 421.14 36 446.3 92 462.01 20 464.18 452 465.4 99 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 778.58 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCC)CCCCC=COCC(COP(OCCN)(O)=O)OC(CCC=CCC=CCC=CCC=CCCCCCCCC)=O INCHI: InChI=1S/C45H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19,22-23,26,28,32,34,37,40,44H,3-16,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b19-17-,23-22-,28-26-,34-32-,40-37+ INCHIKEY: InChIKey=WZJZMXBKUWKXTQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H82NO7P RETENTIONTIME: 35.89 IONMODE: Negative Links: MassBank UT001172; Comment: PrecursorMz=778.58, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 268.13 15 287.16 120 331.12 999 332.1 187 446.07 48 447.31 22 464.19 248 469.57 22 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 774.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCC)CCCCC=COCC(COP(OCCN)(O)=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O INCHI: InChI=1S/C45H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,37,40,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32-,40-37+ INCHIKEY: InChIKey=WZJZMXBKUWKXTQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H78NO7P RETENTIONTIME: 28.49 IONMODE: Negative Links: MassBank UT001173; CAS 139367-62-7; Comment: PrecursorMz=774.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 28 229.06 17 229.96 1 240.98 2 249.06 9 250.16 3 257.06 4 267.07 5 281.11 20 283.14 512 284.23 48 291.23 5 292.29 1 309.09 9 327.09 999 328.1 83 403.12 9 404.04 7 416.23 2 446.33 111 447.25 7 464.09 917 465.17 111 506.19 3 511.18 3 689.91 2 691.53 1 710.81 3 731.1 2 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 726.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(OP(OCC(COC=CCC=CCCCCCCCCCCCCC)OC(CCC=CCCCCCCCCCCCCC)=O)(O)=O)CN INCHI: InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,33,36,40H,3-26,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b29-27-,30-28-,36-33+ INCHIKEY: InChIKey=WZJZMXBKUWKXTQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H78NO7P RETENTIONTIME: 29.03 IONMODE: Negative Links: MassBank UT001174; Comment: PrecursorMz=726.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 278.92 27 281.15 999 282.1 80 437.25 15 445.35 47 462.14 95 465.12 13 489.04 13 727.65 17 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 748.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(OCC(OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)COC=CCC=CCCCCCCCCCCCCC)(O)=O INCHI: InChI=1S/C43H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,24,26,29-32,35,38,42H,3-12,14,16-18,20,22-23,25,27-28,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b15-13-,21-19-,26-24-,31-29-,32-30-,38-35+ INCHIKEY: InChIKey=WZJZMXBKUWKXTQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H76NO7P RETENTIONTIME: 21.59 IONMODE: Negative Links: MassBank UT001175; Comment: PrecursorMz=748.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 254.93 2 255.91 18 259.15 72 259.98 4 281.2 9 282.27 3 283.22 27 284.24 3 285.21 16 300.88 11 303.04 999 304.18 80 307.31 3 355.12 4 373.45 14 384.03 5 401.51 7 419.02 8 444.22 27 462.19 459 463.2 53 631.5 9 656.7 7 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 776.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(C(COC=CCC=CCCCCCCCCCCCCC)COP(O)(=O)OCCN)C(=O)CCC=CCC=CCC=CCC=CCCCCCCCC INCHI: InChI=1S/C45H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19,22-23,26,28,31-34,37,40,44H,3-16,18,20-21,24-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b19-17-,23-22-,28-26-,33-31-,34-32-,40-37+ INCHIKEY: InChIKey=WZJZMXBKUWKXTQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H80NO7P RETENTIONTIME: 26.18 IONMODE: Negative Links: MassBank UT001176; Comment: PrecursorMz=776.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 284.25 19 287.41 72 288.29 16 293.08 12 327.29 10 331.12 999 331.96 162 444.3 70 447.39 30 462.14 370 462.85 10 506.45 24 510.25 9 692.79 22 695.3 22 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 774.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(C(COC=CCC=CCCCCCCCCCCCCC)COP(O)(=O)OCCN)C(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC INCHI: InChI=1S/C45H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,26,28,31-34,37,40,44H,3-10,12,14-16,18,20-21,24-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b13-11-,19-17-,23-22-,28-26-,33-31-,34-32-,40-37+ INCHIKEY: InChIKey=WZJZMXBKUWKXTQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H78NO7P RETENTIONTIME: 21.74 IONMODE: Negative Links: MassBank UT001177; Comment: PrecursorMz=774.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 28 226.97 5 231.14 11 255.3 75 256.28 3 281.04 36 283.37 21 285.18 85 286.08 23 293.01 9 303.1 12 307.2 239 308.3 65 309.26 19 310.66 14 329.14 999 330.14 112 391.1 46 418.96 10 444.25 108 444.86 10 462.15 308 463.28 96 465.07 49 483.21 22 484.06 7 700.38 4 702.72 6 715.96 9 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 772.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CCCC(OC(COC=CCC=CCCCCCCCCCCCCC)COP(O)(=O)OCCN)=O)CC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C45H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,31-34,37,40,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,28-26-,33-31-,34-32-,40-37+ INCHIKEY: InChIKey=WZJZMXBKUWKXTQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H76NO7P RETENTIONTIME: 19.66 IONMODE: Negative Links: MassBank UT001178; Comment: PrecursorMz=772.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 229.14 12 255.19 4 265.21 5 281.25 25 283.1 713 284.05 98 327.08 999 328.12 100 401.37 6 402.29 9 444.08 177 445.33 23 462.13 964 463.28 138 507.02 5 610.59 3 697.71 5 699.47 10 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 770.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CCCC(=O)OC(COP(O)(=O)OCCN)COC=CCC=CCC=CCCCCCCCCCC)CC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C45H74NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,25-28,31-34,37,40,44H,3-4,6,8-10,12,14-16,18,20-21,24,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,27-25-,28-26-,33-31-,34-32-,40-37+ INCHIKEY: InChIKey=RYAUSSKQMZRMAI-ALOPSCKCNA-N COLLISIONENERGY: 30 FORMULA: C45H74NO7P RETENTIONTIME: 14.31 IONMODE: Negative Links: MassBank UT001179; Comment: PrecursorMz=770.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 229.04 100 255.11 117 259.31 137 260.3 48 281.03 63 283.13 101 284.24 64 303.43 101 304.23 316 309.36 58 327.01 999 443.17 95 460.16 307 461.3 236 466.17 63 676.45 37 NAME: Phosphatidylethanolamine alkenyl 20 PRECURSORMZ: 778.58 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCCCCCC)COP(OCCN)(O)=O INCHI: InChI=1S/C45H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-50-42-44(43-52-54(48,49)51-41-39-46)53-45(47)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,26,28,32,34,37,40,44H,3-13,15,17-19,21,23-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b16-14-,22-20-,28-26-,34-32-,40-37+ INCHIKEY: InChIKey=RYAUSSKQMZRMAI-ALOPSCKCNA-N COLLISIONENERGY: 30 FORMULA: C45H82NO7P RETENTIONTIME: 39.63 IONMODE: Negative Links: MassBank UT001180; Comment: PrecursorMz=778.58, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 259.04 118 260.05 6 268.26 8 283.04 4 285.06 11 301.13 9 303.03 999 303.99 64 474.29 32 475.3 36 478.86 20 486.57 14 492.17 331 493.09 108 658.41 6 695.42 22 NAME: Phosphatidylethanolamine alkenyl 20 PRECURSORMZ: 802.58 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(OCCN)(O)=O)C=CCCCCCCCCCCCCCCCCCC INCHI: InChI=1S/C47H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,34,36,39,42,46H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,24-23-,30-28-,36-34-,42-39+ INCHIKEY: InChIKey=RYAUSSKQMZRMAI-ALOPSCKCNA-N COLLISIONENERGY: 30 FORMULA: C47H82NO7P RETENTIONTIME: 37.37 IONMODE: Negative Links: MassBank UT001181; Comment: PrecursorMz=802.58, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 228.97 4 229.58 9 249.08 7 266.81 7 283.18 374 284.07 117 327.11 999 328.03 168 328.68 2 474.27 175 475.34 19 492.14 932 493.28 161 501.33 9 578.72 7 682.28 8 NAME: Phosphatidylethanolamine alkyl 16 PRECURSORMZ: 724.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(OP(O)(=O)OCCN)C(COCCCCCCCCCCCCCCCC)OC(CCC=CCC=CCC=CCC=CCCCCCC)=O INCHI: InChI=1S/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h13,15,19-20,22,24,28,30,40H,3-12,14,16-18,21,23,25-27,29,31-39,42H2,1-2H3,(H,44,45)/b15-13-,20-19-,24-22-,30-28- INCHIKEY: InChIKey=RYAUSSKQMZRMAI-ALOPSCKCNA-N COLLISIONENERGY: 30 FORMULA: C41H76NO7P RETENTIONTIME: 24.23 IONMODE: Negative Links: MassBank UT001182; Comment: PrecursorMz=724.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 254.74 33 259.25 83 260.21 13 281.2 27 283.12 12 284.11 47 303.01 999 304.13 150 377.13 29 418.9 24 419.84 69 420.45 25 438.29 332 439.06 73 679.68 16 NAME: Phosphatidylethanolamine alkyl 18 PRECURSORMZ: 728.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(OP(O)(=O)OCCN)C(COCCCCCCCCCCCCCCCCCC)OC(CCC=CCC=CCCCCCCCCCC)=O INCHI: InChI=1S/C41H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,40H,3-21,23,25-27,29,31-39,42H2,1-2H3,(H,44,45)/b24-22-,30-28- INCHIKEY: InChIKey=RYAUSSKQMZRMAI-ALOPSCKCNA-N COLLISIONENERGY: 30 FORMULA: C41H80NO7P RETENTIONTIME: 34.73 IONMODE: Negative Links: MassBank UT001183; Comment: PrecursorMz=728.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 279.14 999 280.08 171 283.29 9 405.35 28 448.25 15 466.25 287 467.62 18 696.28 33 NAME: Phosphatidylethanolamine alkyl 18 PRECURSORMZ: 728.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(OP(O)(=O)OCCN)C(COCCCCCCCCCCCCCCCCCC)OC(CCC=CCC=CCCCCCCCCCC)=O INCHI: InChI=1S/C41H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,40H,3-21,23,25-27,29,31-39,42H2,1-2H3,(H,44,45)/b24-22-,30-28- INCHIKEY: InChIKey=RYAUSSKQMZRMAI-ALOPSCKCNA-N COLLISIONENERGY: 30 FORMULA: C41H80NO7P RETENTIONTIME: 34.73 IONMODE: Negative Links: MassBank UT001184; Comment: PrecursorMz=728.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 279.14 999 280.08 171 283.29 9 405.35 28 448.25 15 466.25 287 467.62 18 696.28 33 NAME: Phosphatidylethanolamine alkyl 20 PRECURSORMZ: 756.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCCOCC(COP(OCCN)(O)=O)OC(CCC=CCC=CCCCCCCCCCC)=O)CCCCC INCHI: InChI=1S/C43H84NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44)51-43(45)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h24,26,30,32,42H,3-23,25,27-29,31,33-41,44H2,1-2H3,(H,46,47)/b26-24-,32-30- INCHIKEY: InChIKey=RYAUSSKQMZRMAI-ALOPSCKCNA-N COLLISIONENERGY: 30 FORMULA: C43H84NO7P RETENTIONTIME: 43.56 IONMODE: Negative Links: MassBank UT001185; Comment: PrecursorMz=756.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 279.12 999 280.11 227 431.33 9 476.25 67 494.28 368 495.18 81 536.86 6 592.03 15 592.79 8 630.55 10 674.15 20 697.21 7 NAME: Phosphatidylethanolamine alkyl 20 PRECURSORMZ: 756.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCCOCC(COP(OCCN)(O)=O)OC(CCC=CCC=CCCCCCCCCCC)=O)CCCCC INCHI: InChI=1S/C43H84NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44)51-43(45)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h24,26,30,32,42H,3-23,25,27-29,31,33-41,44H2,1-2H3,(H,46,47)/b26-24-,32-30- INCHIKEY: InChIKey=RYAUSSKQMZRMAI-ALOPSCKCNA-N COLLISIONENERGY: 30 FORMULA: C43H84NO7P RETENTIONTIME: 43.56 IONMODE: Negative Links: MassBank UT001186; Comment: PrecursorMz=756.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 279.12 999 280.11 227 431.33 9 476.25 67 494.28 368 495.18 81 536.86 6 592.03 15 592.79 8 630.55 10 674.15 20 697.21 7 NAME: Phosphatidylethanolamine alkyl 18 PRECURSORMZ: 752.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC(=O)OC(COP(OCCN)(O)=O)COCCCCCCCCCCCCCCCCCC)=CCC=CCC=CCC=CCCCCCC INCHI: InChI=1S/C43H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,24,26,30,32,42H,3-12,14,16-18,20,22-23,25,27-29,31,33-41,44H2,1-2H3,(H,46,47)/b15-13-,21-19-,26-24-,32-30- INCHIKEY: InChIKey=RYAUSSKQMZRMAI-ALOPSCKCNA-N COLLISIONENERGY: 30 FORMULA: C43H80NO7P RETENTIONTIME: 32.62 IONMODE: Negative Links: MassBank UT001187; Comment: PrecursorMz=752.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 258.95 83 285.04 9 303.19 999 304.16 140 448.3 45 464.34 6 466.22 445 467.28 110 587.39 15 669.66 14 671.31 7 691.37 59 692.98 14 NAME: Phosphatidylethanolamine alkyl 20 PRECURSORMZ: 780.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COP(OCCN)(O)=O)COCCCCCCCCCCCCCCCCCCCC INCHI: InChI=1S/C45H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-50-42-44(43-52-54(48,49)51-41-39-46)53-45(47)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,26,28,32,34,44H,3-13,15,17-19,21,23-25,27,29-31,33,35-43,46H2,1-2H3,(H,48,49)/b16-14-,22-20-,28-26-,34-32- INCHIKEY: InChIKey=RYAUSSKQMZRMAI-ALOPSCKCNA-N COLLISIONENERGY: 30 FORMULA: C45H84NO7P RETENTIONTIME: 41.92 IONMODE: Negative Links: MassBank UT001188; Comment: PrecursorMz=780.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 258.79 199 303.05 999 304.06 71 333.1 207 434.65 45 472.58 27 477.48 21 494.29 529 495.09 56 611.37 44 NAME: Phosphatidylethanolamine alkyl 20 PRECURSORMZ: 804.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: P(OCC(COCCCCCCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)(OCCN)(O)=O INCHI: InChI=1S/C47H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,34,36,46H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-45,48H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,24-23-,30-28-,36-34- INCHIKEY: InChIKey=RYAUSSKQMZRMAI-ALOPSCKCNA-N COLLISIONENERGY: 30 FORMULA: C47H84NO7P RETENTIONTIME: 39.92 IONMODE: Negative Links: MassBank UT001189; CAS 280135-74-2; Comment: PrecursorMz=804.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 29 241.6 21 251.57 21 283.09 507 285.2 36 286.33 100 327.17 409 328.22 111 329.24 648 330.12 21 431 55 433.22 21 473.98 46 476.29 98 492.08 200 493.11 39 494.18 999 495.31 181 517.94 36 639.51 26 640.48 28 680.56 19 721.53 39 722.44 23 729.29 49 730.16 166 743.33 36 744.49 57 785.56 119 804.72 19 NAME: Phosphatidylethanolamine lyso 16 PRECURSORMZ: 452.28 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)29-20(18-23)19-28-30(25,26)27-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26) INCHIKEY: InChIKey=RYAUSSKQMZRMAI-ALOPSCKCNA-N COLLISIONENERGY: 30 FORMULA: C21H44NO7P RETENTIONTIME: 2.6 IONMODE: Negative Links: MassBank UT001190; CAS 10187-40-3; LIPIDBANK PGP3084; Comment: PrecursorMz=452.28, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 139.82 1 153 1 195.94 23 213.9 16 236.98 1 255.06 999 274.62 1 391.05 3 391.92 1 407.59 1 NAME: Phosphatidylethanolamine lyso 17 PRECURSORMZ: 466.29 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C22H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(25)30-21(19-24)20-29-31(26,27)28-18-17-23/h21,24H,2-20,23H2,1H3,(H,26,27) INCHIKEY: InChIKey=RYAUSSKQMZRMAI-ALOPSCKCNA-N COLLISIONENERGY: 30 FORMULA: C22H46NO7P RETENTIONTIME: 3.18 IONMODE: Negative Links: MassBank UT001191; Comment: PrecursorMz=466.29, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 195.89 10 214.02 48 269.17 999 270.23 5 325.35 9 377.33 3 383.06 7 383.85 4 445.95 7 NAME: Phosphatidylethanolamine lyso 18 PRECURSORMZ: 480.31 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28) INCHIKEY: InChIKey=RYAUSSKQMZRMAI-ALOPSCKCNA-N COLLISIONENERGY: 30 FORMULA: C23H48NO7P RETENTIONTIME: 3.85 IONMODE: Negative Links: MassBank UT001192; CAS 106182-18-7; Comment: PrecursorMz=480.31, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 206.86 1 213.78 14 283.11 999 284.24 3 302.73 1 371.27 1 376.32 1 418.88 4 420.32 1 463 1 NAME: Phosphatidylethanolamine lyso 18 PRECURSORMZ: 478.29 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCC=CCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h14-15,22,25H,2-13,16-21,24H2,1H3,(H,27,28)/b15-14- INCHIKEY: InChIKey=YUVKUEAFAVKILW-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C23H46NO7P RETENTIONTIME: 2.45 IONMODE: Negative Links: MassBank UT001193; Comment: PrecursorMz=478.29, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 214.02 67 255.04 8 259.29 7 281.22 999 282.23 10 303.03 52 395.72 4 408.02 7 417.2 4 420.08 4 421.21 6 443.06 6 446.07 10 NAME: Phosphatidylethanolamine lyso 18 PRECURSORMZ: 476.28 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCC=CCC=CCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h11-12,14-15,22,25H,2-10,13,16-21,24H2,1H3,(H,27,28)/b12-11-,15-14- INCHIKEY: InChIKey=YUVKUEAFAVKILW-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C23H44NO7P RETENTIONTIME: 1.96 IONMODE: Negative Links: MassBank UT001194; Comment: PrecursorMz=476.28, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 152.88 2 196.25 2 213.91 17 226.94 1 279.03 999 279.67 1 334.82 1 393.79 1 NAME: Phosphatidylethanolamine lyso 20 PRECURSORMZ: 508.34 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C25H52NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h24,27H,2-23,26H2,1H3,(H,29,30) INCHIKEY: InChIKey=YUVKUEAFAVKILW-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C25H52NO7P RETENTIONTIME: 6.31 IONMODE: Negative Links: MassBank UT001195; Comment: PrecursorMz=508.34, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 196.28 8 283.17 7 311.1 999 312.22 104 373.27 8 423.5 12 425.65 7 NAME: Phosphatidylethanolamine lyso 20 PRECURSORMZ: 506.33 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCC=CCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C25H50NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h16-17,24,27H,2-15,18-23,26H2,1H3,(H,29,30)/b17-16- INCHIKEY: InChIKey=YUVKUEAFAVKILW-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C25H50NO7P RETENTIONTIME: 3.62 IONMODE: Negative Links: MassBank UT001196; Comment: PrecursorMz=506.33, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 195.78 5 214.04 7 309.05 999 310.08 207 329.67 10 355.05 8 446.76 29 NAME: Phosphatidylethanolamine lyso 20 PRECURSORMZ: 502.29 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCC=CCC=CCC=CCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h10-11,13-14,16-17,24,27H,2-9,12,15,18-23,26H2,1H3,(H,29,30)/b11-10-,14-13-,17-16- INCHIKEY: InChIKey=YUVKUEAFAVKILW-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C25H46NO7P RETENTIONTIME: 2.09 IONMODE: Negative Links: MassBank UT001197; Comment: PrecursorMz=502.29, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 152.87 10 213.88 5 305.06 999 306.11 93 328.9 12 352.77 22 358.57 15 361.19 9 420.73 6 441.29 8 NAME: Phosphatidylethanolamine lyso 20 PRECURSORMZ: 500.28 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h7-8,10-11,13-14,16-17,24,27H,2-6,9,12,15,18-23,26H2,1H3,(H,29,30)/b8-7-,11-10-,14-13-,17-16- INCHIKEY: InChIKey=YUVKUEAFAVKILW-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C25H44NO7P RETENTIONTIME: 1.87 IONMODE: Negative Links: MassBank UT001198; Comment: PrecursorMz=500.28, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 177.2 2 196.01 1 205.09 7 213.99 19 257.39 1 259.19 52 267.08 1 284.82 1 300.58 1 303.06 999 303.86 5 321.74 1 358.93 3 383.05 2 384.86 1 417.88 1 428.14 1 NAME: Phosphatidylethanolamine lyso 20 PRECURSORMZ: 498.26 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C25H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h4-5,7-8,10-11,13-14,16-17,24,27H,2-3,6,9,12,15,18-23,26H2,1H3,(H,29,30)/b5-4-,8-7-,11-10-,14-13-,17-16- INCHIKEY: InChIKey=YUVKUEAFAVKILW-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C25H42NO7P RETENTIONTIME: 1.67 IONMODE: Negative Links: MassBank UT001199; Comment: PrecursorMz=498.26, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 203.25 11 214.04 41 223.12 9 257.04 217 258.28 12 301.06 999 302.07 70 333.67 7 356.15 7 357.04 30 369.23 12 407.08 7 415.84 22 416.48 9 418.2 8 437.68 29 439.08 10 NAME: Phosphatidylethanolamine lyso 22 PRECURSORMZ: 524.28 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C27H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)35-26(24-29)25-34-36(31,32)33-23-22-28/h3-4,6-7,9-10,12-13,15-16,18-19,26,29H,2,5,8,11,14,17,20-25,28H2,1H3,(H,31,32)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- INCHIKEY: InChIKey=YUVKUEAFAVKILW-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C27H44NO7P RETENTIONTIME: 1.8 IONMODE: Negative Links: MassBank UT001200; CAS 120282-73-7; Comment: PrecursorMz=524.28, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 34 151.03 1 177.03 7 181.03 1 184.96 1 189 3 190.89 39 191.68 1 195.93 6 202.97 4 204.98 2 213.93 37 214.84 1 217.19 1 218.96 1 229.02 28 239.72 1 245.39 1 249.05 11 253.03 2 254.37 2 255.48 1 283.17 446 284.4 1 325.44 1 327 999 327.98 14 346.43 1 381.72 1 424.02 2 440.99 2 441.6 1 463.57 3 503.47 1 504.79 1 NAME: Phosphatidylethanolamine lyso alkenyl 16 PRECURSORMZ: 436.28 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCC=COC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C21H44NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-26-21(19-23)20-28-29(24,25)27-18-16-22/h15,17,21,23H,2-14,16,18-20,22H2,1H3,(H,24,25)/b17-15+ INCHIKEY: InChIKey=YUVKUEAFAVKILW-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C21H44NO6P RETENTIONTIME: 3.08 IONMODE: Negative Links: MassBank UT001201; Comment: PrecursorMz=436.28, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 139.79 153 195.8 999 206.83 24 239.29 290 331.72 44 350.84 16 353.4 40 354.07 16 354.69 17 375.03 483 376.12 152 393.22 61 NAME: Phosphatidylethanolamine lyso alkenyl 18 PRECURSORMZ: 464.31 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCCC=COC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C23H48NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-23(21-25)22-30-31(26,27)29-20-18-24/h17,19,23,25H,2-16,18,20-22,24H2,1H3,(H,26,27)/b19-17+ INCHIKEY: InChIKey=YUVKUEAFAVKILW-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C23H48NO6P RETENTIONTIME: 4.7 IONMODE: Negative Links: MassBank UT001202; Comment: PrecursorMz=464.31, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 195.89 999 196.97 63 260.2 44 267.14 225 366.49 23 381.77 60 382.7 74 401.01 33 403.09 554 404.12 91 404.97 107 422.13 31 NAME: Phosphatidylethanolamine lyso alkenyl 18 PRECURSORMZ: 464.31 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCCC=COC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C23H48NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-23(21-25)22-30-31(26,27)29-20-18-24/h17,19,23,25H,2-16,18,20-22,24H2,1H3,(H,26,27)/b19-17+ INCHIKEY: InChIKey=YUVKUEAFAVKILW-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C23H48NO6P RETENTIONTIME: 4.7 IONMODE: Negative Links: MassBank UT001203; Comment: PrecursorMz=464.31, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 195.89 999 196.97 63 260.2 44 267.14 225 366.49 23 381.77 60 382.7 74 401.01 33 403.09 554 404.12 91 404.97 107 422.13 31 NAME: Phosphatidylglyceride 16 PRECURSORMZ: 747.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: P(OCC(CO)O)(O)(=O)OCC(OC(CCC=CCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCC INCHI: InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h26,28,37-38,41-42H,3-25,27,29-36H2,1-2H3,(H,45,46)/b28-26- INCHIKEY: InChIKey=YUVKUEAFAVKILW-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C40H77O10P RETENTIONTIME: 20.65 IONMODE: Negative Links: MassBank UT001204; Comment: PrecursorMz=747.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 36 239.64 3 249.05 3 255.08 355 256.03 55 281.09 999 282.05 90 283.11 122 284.12 103 291.08 5 327.09 233 328.07 150 329.21 10 376.09 4 391.04 149 392.02 23 409.07 1 417 9 418.12 13 419.1 10 420.32 2 436.05 208 437.14 138 438.04 6 449.01 3 465.03 80 466.13 12 483.22 86 484.25 12 490.97 23 492.33 7 509.07 18 510.29 2 586.74 4 681.73 1 704.16 2 727.78 5 NAME: Phosphatidylglyceride 16 PRECURSORMZ: 745.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: P(OCC(CO)O)(O)(=O)OCC(OC(=O)CCC=CCC=CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC INCHI: InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,26,28,37-38,41-42H,3-19,21,23-25,27,29-36H2,1-2H3,(H,45,46)/b22-20-,28-26- INCHIKEY: InChIKey=YUVKUEAFAVKILW-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C40H75O10P RETENTIONTIME: 16.06 IONMODE: Negative Links: MassBank UT001205; Comment: PrecursorMz=745.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 26 226.86 7 255.1 386 256.06 35 259.21 90 279.09 999 280.09 114 287.08 15 301.16 15 303.1 437 326.97 20 369.23 11 390.75 50 392.28 9 415.05 37 417.17 39 441.93 28 442.62 8 460.16 173 465.18 46 483.29 123 484.12 36 488.97 20 655.67 38 671.05 7 680.71 85 682.28 7 NAME: Phosphatidylglyceride 16 PRECURSORMZ: 773.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCC(=O)OCC(COP(OCC(O)CO)(O)=O)OC(=O)CCC=CCC=CCCCCCCCCCCCC)CCCCCCCCCCC INCHI: InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(46)52-40(38-51-53(47,48)50-36-39(44)35-43)37-49-41(45)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h22,24,28,30,39-40,43-44H,3-21,23,25-27,29,31-38H2,1-2H3,(H,47,48)/b24-22-,30-28- INCHIKEY: InChIKey=YUVKUEAFAVKILW-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C42H79O10P RETENTIONTIME: 21.33 IONMODE: Negative Links: MassBank UT001206; Comment: PrecursorMz=773.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 26 255.21 417 255.95 31 283.32 40 284.13 33 285.22 40 307.14 999 308.21 129 327.12 23 329.13 72 331.08 30 391.18 149 443 31 444.2 27 462.2 103 464.2 137 464.93 38 466.13 112 483.16 31 484.11 16 492.64 33 517.26 26 534.88 18 685.12 46 692.43 28 714.34 18 741.3 39 NAME: Phosphatidylglyceride 18 PRECURSORMZ: 773.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCCCCCCCCC(=O)OCC(COP(OCC(O)CO)(O)=O)OC(=O)CCC=CCC=CCCCCCCCCCC INCHI: InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,39-40,43-44H,3-21,23,25-27,29,31-38H2,1-2H3,(H,47,48)/b24-22-,30-28- INCHIKEY: InChIKey=HAORKNGNJCEJBX-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H79O10P RETENTIONTIME: 22.67 IONMODE: Negative Links: MassBank UT001207; Comment: PrecursorMz=773.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 279.13 999 280.11 113 283.15 570 284.2 36 326.94 14 329.24 14 415.84 6 417.12 13 419.14 223 423.39 6 436.67 7 489.05 16 493.07 146 493.95 63 507.07 16 511.18 177 512.1 10 625.68 18 699.23 5 700.17 17 NAME: Phosphatidylglyceride 18 PRECURSORMZ: 773.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(OC(=O)CCC=CCCCCCCCCCCCCC)COP(OCC(O)CO)(O)=O)OC(CCC=CCCCCCCCCCCCCC)=O INCHI: InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,39-40,43-44H,3-26,31-38H2,1-2H3,(H,47,48)/b29-27-,30-28- INCHIKEY: InChIKey=HAORKNGNJCEJBX-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H79O10P RETENTIONTIME: 14.85 IONMODE: Negative Links: MassBank UT001208; Comment: PrecursorMz=773.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 266.76 16 267.38 5 281.21 999 282.09 162 283.2 50 294.84 5 327.24 21 342.45 35 417.11 14 417.9 28 491.21 61 509.92 6 550.87 12 624.95 12 629.74 8 NAME: Phosphatidylglyceride 18 PRECURSORMZ: 771.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O=C(CCC=CCCCCCCCCCCCCC)OCC(COP(OCC(O)CO)(O)=O)OC(=O)CCC=CCC=CCCCCCCCCCC INCHI: InChI=1S/C42H77O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,27-30,39-40,43-44H,3-21,23,25-26,31-38H2,1-2H3,(H,47,48)/b24-22-,29-27-,30-28- INCHIKEY: InChIKey=HAORKNGNJCEJBX-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H77O10P RETENTIONTIME: 10.7 IONMODE: Negative Links: MassBank UT001209; Comment: PrecursorMz=771.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 279.18 696 280.07 261 281.19 999 282.2 262 298.98 70 309.43 59 326.41 25 365.27 83 416.26 57 461.59 32 489.26 14 507.18 89 509.31 40 510.35 55 636.06 85 680.53 64 710.86 14 NAME: Phosphatidylglyceride 18 PRECURSORMZ: 795.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(O)(=O)OCC(O)CO)=O INCHI: InChI=1S/C44H77O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,29-32,41-42,45-46H,3-12,14,16-18,21-23,25,27-28,33-40H2,1-2H3,(H,49,50)/b15-13-,20-19-,26-24-,31-29-,32-30- INCHIKEY: InChIKey=HAORKNGNJCEJBX-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H77O10P RETENTIONTIME: 10.02 IONMODE: Negative Links: MassBank UT001210; Comment: PrecursorMz=795.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 259.47 83 260.13 28 281.04 842 282.17 44 303.06 999 304.29 26 447.02 28 452.07 51 488.91 29 491.21 33 509.16 71 530.98 83 568.24 56 630.31 31 668.74 89 676.36 63 730.66 622 731.81 200 777.14 21 NAME: Phosphatidylglyceride 18 PRECURSORMZ: 793.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC)CCCCC=CCCC(=O)OCC(OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O)COP(O)(=O)OCC(O)CO INCHI: InChI=1S/C44H75O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,24,26,29-32,41-42,45-46H,3-6,8,10-12,14,16-18,21-23,25,27-28,33-40H2,1-2H3,(H,49,50)/b9-7-,15-13-,20-19-,26-24-,31-29-,32-30- INCHIKEY: InChIKey=HAORKNGNJCEJBX-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H75O10P RETENTIONTIME: 7.69 IONMODE: Negative Links: MassBank UT001211; Comment: PrecursorMz=793.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 255.16 113 257.15 103 279.5 75 281.17 999 282.06 74 283.34 83 301.13 533 302.98 36 419.31 63 438.87 89 509.46 97 512.81 102 529.13 78 704.97 74 720.02 118 732.16 90 741.55 60 NAME: Phosphatidylglyceride 18 PRECURSORMZ: 821.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCC=CCCC(OC(COP(OCC(CO)O)(O)=O)COC(=O)CCC=CCCCCCCCCCCCCC)=O)=CCC=CCC=CCCCCC INCHI: InChI=1S/C46H79O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,31-34,43-44,47-48H,3-10,12,14-16,18,20,23-25,27,29-30,35-42H2,1-2H3,(H,51,52)/b13-11-,19-17-,22-21-,28-26-,33-31-,34-32- INCHIKEY: InChIKey=HAORKNGNJCEJBX-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H79O10P RETENTIONTIME: 10.31 IONMODE: Negative Links: MassBank UT001212; Comment: PrecursorMz=821.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 234.9 32 280.2 26 281.08 659 281.86 104 282.89 124 285.08 38 329.14 999 330.07 40 464.03 54 465.27 85 509.2 62 648.33 35 738.99 46 760.12 98 760.92 91 762.24 138 NAME: Phosphatidylglyceride 18 PRECURSORMZ: 819.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCC=CCC=CCC=CCC=CCC=CCC)C(OC(COP(OCC(CO)O)(O)=O)COC(=O)CCC=CCCCCCCCCCCCCC)=O INCHI: InChI=1S/C46H77O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31-34,43-44,47-48H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32- INCHIKEY: InChIKey=HAORKNGNJCEJBX-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H77O10P RETENTIONTIME: 9.35 IONMODE: Negative Links: MassBank UT001213; Comment: PrecursorMz=819.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 281.19 999 282.2 55 283.27 140 284.04 11 305.02 47 317.41 15 326.5 17 327.23 278 328.09 99 417.97 51 460.39 56 463.14 32 509 84 510.21 51 538.03 13 555.26 14 731.45 20 755.4 13 770.27 30 784.5 17 NAME: Phosphatidylglyceride 18 PRECURSORMZ: 769.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCC=CCC=CCCC(=O)OCC(COP(OCC(O)CO)(O)=O)OC(=O)CCC=CCC=CCCCCCCCCCC INCHI: InChI=1S/C42H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21-24,27-30,39-40,43-44H,3-20,25-26,31-38H2,1-2H3,(H,47,48)/b23-21-,24-22-,29-27-,30-28- INCHIKEY: InChIKey=HAORKNGNJCEJBX-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H75O10P RETENTIONTIME: 7.59 IONMODE: Negative Links: MassBank UT001214; Comment: PrecursorMz=769.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 279.06 999 280.16 166 283.41 30 489.21 45 507.2 45 536.63 22 684.23 21 688.49 14 710.09 42 733.75 30 NAME: Phosphatidylglyceride 18 PRECURSORMZ: 793.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COP(O)(=O)OCC(O)CO)COC(=O)CCC=CCC=CCCCCCCCCCC)=O INCHI: InChI=1S/C44H75O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,23-26,29-32,41-42,45-46H,3-12,14,16-18,21-22,27-28,33-40H2,1-2H3,(H,49,50)/b15-13-,20-19-,25-23-,26-24-,31-29-,32-30- INCHIKEY: InChIKey=HAORKNGNJCEJBX-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H75O10P RETENTIONTIME: 7.08 IONMODE: Negative Links: MassBank UT001215; Comment: PrecursorMz=793.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 258.97 55 279.07 776 285.21 34 303.15 999 304 420 439.09 51 464.17 60 531.13 110 695.67 37 703.3 72 711.2 34 718.95 38 NAME: Phosphatidylglyceride 18 PRECURSORMZ: 817.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CCC=CCCC(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(OCC(CO)O)(O)=O)=O)CCCCCCCCCC INCHI: InChI=1S/C46H75O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25-28,31-34,43-44,47-48H,3-4,6,8-10,12,14-16,18,20,23-24,29-30,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,27-25-,28-26-,33-31-,34-32- INCHIKEY: InChIKey=HAORKNGNJCEJBX-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H75O10P RETENTIONTIME: 6.21 IONMODE: Negative Links: MassBank UT001216; Comment: PrecursorMz=817.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 257.93 25 279.06 999 280.16 51 283.09 474 284.33 22 300.72 11 303.82 17 305.43 35 327.11 289 327.79 22 507.07 76 536.93 13 554.99 18 644.19 31 729.24 19 743.17 20 760.09 55 785.49 61 NAME: Phosphatidylglyceride 20 PRECURSORMZ: 843.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OCC(COP(OCC(COC(=O)CCC=CCC=CCC=CCCCCCCCCC)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)(O)=O)O INCHI: InChI=1S/C48H77O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,27-30,33-36,45-46,49-50H,3-4,6,8-10,12,14-16,18,21,25-26,31-32,37-44H2,1-2H3,(H,53,54)/b7-5-,13-11-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- INCHIKEY: InChIKey=HAORKNGNJCEJBX-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C48H77O10P RETENTIONTIME: 7.05 IONMODE: Negative Links: MassBank UT001217; Comment: PrecursorMz=843.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 283.23 128 301.17 81 305.09 999 306.4 106 327.23 346 328.04 124 513.08 22 536.99 52 556.57 52 560 25 732.95 122 NAME: Phosphatidylglyceride 20 PRECURSORMZ: 841.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OCC(COP(OCC(COC(CCC=CCC=CCC=CCC=CCCCCCC)=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)(O)=O)O INCHI: InChI=1S/C48H75O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27-30,33-36,45-46,49-50H,3-4,6,8-10,12,15,18,21,25-26,31-32,37-44H2,1-2H3,(H,53,54)/b7-5-,13-11-,16-14-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- INCHIKEY: InChIKey=HAORKNGNJCEJBX-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C48H75O10P RETENTIONTIME: 5.81 IONMODE: Negative Links: MassBank UT001218; Comment: PrecursorMz=841.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 259.04 48 283.18 587 285.07 101 303.17 999 304.34 184 327.16 754 329.3 49 330.89 80 530.78 65 555.15 67 NAME: Phosphatidylglyceride 22 PRECURSORMZ: 869.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O=C(CCC=CCC=CCC=CCC=CCCCCCCCC)OC(COP(O)(=O)OCC(O)CO)COC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O INCHI: InChI=1S/C50H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23-26,29-32,35-38,47-48,51-52H,3-4,6,8-10,12,14-16,21-22,27-28,33-34,39-46H2,1-2H3,(H,55,56)/b7-5-,13-11-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- INCHIKEY: InChIKey=HAORKNGNJCEJBX-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C50H79O10P RETENTIONTIME: 7.94 IONMODE: Negative Links: MassBank UT001219; Comment: PrecursorMz=869.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 283.24 122 327.16 464 331.11 999 758.49 134 759.34 79 781.22 58 NAME: Phosphatidylglyceride 22 PRECURSORMZ: 867.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C=CCC=CCC=CCC=CCC=CCCC(=O)OC(COP(O)(=O)OCC(O)CO)COC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)CCCC INCHI: InChI=1S/C50H77O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-26,29-32,35-38,47-48,51-52H,3-4,6,8-10,15-16,21-22,27-28,33-34,39-46H2,1-2H3,(H,55,56)/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- INCHIKEY: InChIKey=HAORKNGNJCEJBX-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C50H77O10P RETENTIONTIME: 6.9 IONMODE: Negative Links: MassBank UT001220; Comment: PrecursorMz=867.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 282.76 137 285.07 499 326.99 351 329 999 464.54 57 540.1 95 557.14 95 NAME: Phosphatidylglyceride 22 PRECURSORMZ: 865.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C=CCC=CCC=CCC=CCC=CCC)C=CCCC(=O)OC(COP(O)(=O)OCC(O)CO)COC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O INCHI: InChI=1S/C50H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,47-48,51-52H,3-4,9-10,15-16,21-22,27-28,33-34,39-46H2,1-2H3,(H,55,56)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- INCHIKEY: InChIKey=DFFWZNDCNBOKDI-KTKRTIGZSA-N COLLISIONENERGY: 30 FORMULA: C50H75O10P RETENTIONTIME: 5.19 IONMODE: Negative Links: MassBank UT001221; Comment: PrecursorMz=865.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 283.24 634 284.01 69 327.18 999 328.05 113 465.09 18 525.03 11 536.89 39 554.85 80 556.11 58 627.21 24 815.67 18 NAME: Phosphatidylinositol 16 PRECURSORMZ: 835.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC(=O)OCC(OC(=O)CCC=CCCCCCCCCCCCCC)COP(OC(C1O)C(C(C(C1O)O)O)O)(O)=O)CCCCCCCCCCCC INCHI: InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h26,28,35,38-43,46-50H,3-25,27,29-34H2,1-2H3,(H,51,52)/b28-26-/t35?,38-,39-,40+,41-,42-,43-/m1/s1 INCHIKEY: InChIKey=DFFWZNDCNBOKDI-KTKRTIGZSA-N COLLISIONENERGY: 30 FORMULA: C43H81O13P RETENTIONTIME: 19.98 IONMODE: Negative Links: MassBank UT001222; Comment: PrecursorMz=835.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 240.78 175 255.18 434 256.19 62 281.19 257 282.17 40 296.83 148 391.02 394 392.21 165 417.06 104 418.24 28 421.83 23 437.35 33 553.07 999 554.03 168 571.19 294 572.01 11 579 175 579.6 33 580.23 33 597.22 35 745.14 32 748.14 191 749.46 38 NAME: Phosphatidylinositol 16 PRECURSORMZ: 833.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCC=CCC=CCCC(OC(COP(OC(C1O)C(C(C(C1O)O)O)O)(O)=O)COC(=O)CCCCCCCCCCCCCCC)=O)CCCCC INCHI: InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,26,28,35,38-43,46-50H,3-19,21,23-25,27,29-34H2,1-2H3,(H,51,52)/b22-20-,28-26-/t35?,38-,39-,40+,41-,42-,43-/m1/s1 INCHIKEY: InChIKey=DFFWZNDCNBOKDI-KTKRTIGZSA-N COLLISIONENERGY: 30 FORMULA: C43H79O13P RETENTIONTIME: 15.2 IONMODE: Negative Links: MassBank UT001223; Comment: PrecursorMz=833.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 39 240.84 245 241.99 11 255.2 432 256.2 38 258.74 26 261.25 4 262.04 4 279.16 329 280.15 34 296.9 164 297.88 8 314.92 31 390.94 564 392.07 83 409.18 56 414.98 97 416.28 4 417.06 2 417.84 14 419.29 3 434.94 2 436.45 6 464.16 10 479.41 4 496.78 17 497.42 3 498.06 5 524.06 2 553.07 999 554.15 167 571.1 241 572.01 45 577.12 137 578.22 52 594.84 16 596.13 14 735.63 8 746.1 67 750.79 2 NAME: Phosphatidylinositol 16 PRECURSORMZ: 859.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCC)CCC(=O)OCC(OC(CCC=CCC=CCC=CCCCCCCCCC)=O)COP(O)(=O)OC(C(O)1)C(O)C(O)C(O)C(O)1 INCHI: InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h18-19,22,24,28,30,37,40-45,48-52H,3-17,20-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b19-18-,24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 INCHIKEY: InChIKey=DFFWZNDCNBOKDI-KTKRTIGZSA-N COLLISIONENERGY: 30 FORMULA: C45H81O13P RETENTIONTIME: 16.03 IONMODE: Negative Links: MassBank UT001224; Comment: PrecursorMz=859.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 31 240.97 6 255.18 320 256.05 85 296.95 245 297.92 11 305.11 253 306.18 19 314.92 26 347.16 16 391.02 407 392.09 66 409.26 19 440.96 92 442.02 19 461.01 9 491.29 15 553.07 999 554.17 141 571.11 161 572.13 70 577.04 13 595.28 18 603.11 41 604.13 71 621.43 51 622.08 8 697.21 22 755.4 21 770.83 12 772.24 48 808.12 43 NAME: Phosphatidylinositol 16 PRECURSORMZ: 857.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OC(C(O)1)C(O)C(O)C(O)C(O)1 INCHI: InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,28,30,37,40-45,48-52H,3-12,14,16-17,20-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b15-13-,19-18-,24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 INCHIKEY: InChIKey=DFFWZNDCNBOKDI-KTKRTIGZSA-N COLLISIONENERGY: 30 FORMULA: C45H79O13P RETENTIONTIME: 13.92 IONMODE: Negative Links: MassBank UT001225; Comment: PrecursorMz=857.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 37 240.95 52 241.8 10 255.05 384 256.14 51 259.05 30 260.01 9 285.07 3 296.92 171 298.08 24 303.13 293 304.08 31 314.94 33 316.19 5 332.38 3 332.98 2 390.94 604 392.07 62 409.06 35 410.08 4 438.97 95 440.05 22 461.31 3 497.5 3 545.26 2 553.03 999 553.99 228 554.6 3 571.14 249 572.1 51 601.05 192 602 48 619.03 28 695.26 9 767.33 6 770.43 4 774.77 4 775.37 7 NAME: Phosphatidylinositol 16 PRECURSORMZ: 855.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCC)CCC(=O)OCC(OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O)COP(O)(=O)OC(C(O)1)C(O)C(O)C(O)C(O)1 INCHI: InChI=1S/C45H77O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h7,9,13,15,18-19,22,24,28,30,37,40-45,48-52H,3-6,8,10-12,14,16-17,20-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b9-7-,15-13-,19-18-,24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 INCHIKEY: InChIKey=DFFWZNDCNBOKDI-KTKRTIGZSA-N COLLISIONENERGY: 30 FORMULA: C45H77O13P RETENTIONTIME: 10.56 IONMODE: Negative Links: MassBank UT001226; Comment: PrecursorMz=855.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 24 240.86 111 255.09 314 256.03 37 258.97 74 296.95 91 301.41 55 302.33 27 388.93 46 391.13 741 392.12 71 420.37 52 436.69 132 438.09 18 553 999 554.13 282 571.22 379 572.21 46 598.74 40 618.06 18 709.62 48 768.21 46 773.47 27 798.12 44 826.12 21 NAME: Phosphatidylinositol 16 PRECURSORMZ: 881.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCC=CCC=CCC=CCC=CCC)=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(OC(C(O)1)C(O)C(C(O)C(O)1)O)(O)=O INCHI: InChI=1S/C47H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,39,42-47,50-54H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 INCHIKEY: InChIKey=DFFWZNDCNBOKDI-KTKRTIGZSA-N COLLISIONENERGY: 30 FORMULA: C47H79O13P RETENTIONTIME: 12.69 IONMODE: Negative Links: MassBank UT001227; CAS 156473-43-7; Comment: PrecursorMz=881.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 255.12 222 256.13 13 283.33 41 296.88 122 316.02 11 327.28 45 328.14 8 391.01 339 392.15 44 409.36 15 450.21 17 462.93 71 463.97 38 553.13 999 554.12 50 570.94 289 572.11 30 625.03 154 626.04 20 643.22 33 793.82 18 794.66 14 845.12 10 NAME: Phosphatidylinositol 16 PRECURSORMZ: 831.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC(=O)OCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(OC(C1O)C(C(C(C1O)O)O)O)(O)=O)C=CCCCCCCCCCCC INCHI: InChI=1S/C43H77O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,25-28,35,38-43,46-50H,3-19,21,23-24,29-34H2,1-2H3,(H,51,52)/b22-20-,27-25-,28-26-/t35?,38-,39-,40+,41-,42-,43-/m1/s1 INCHIKEY: InChIKey=DFFWZNDCNBOKDI-KTKRTIGZSA-N COLLISIONENERGY: 30 FORMULA: C43H77O13P RETENTIONTIME: 9.61 IONMODE: Negative Links: MassBank UT001228; Comment: PrecursorMz=831.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 240.97 317 253.27 293 279.06 999 279.69 181 284.15 181 297.07 181 389.24 682 414.84 166 477.16 129 506.09 135 550.9 840 551.98 377 569.21 87 570.17 324 577.91 99 690.01 250 743.14 150 756.03 105 757.22 241 770.11 173 771.32 369 800.12 127 801.73 113 NAME: Phosphatidylinositol 17 PRECURSORMZ: 871.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCC(=O)OCC(COP(OC(C(O)1)C(O)C(C(O)C(O)1)O)(O)=O)OC(CCC=CCC=CCC=CCC=CCCCCCC)=O)CCCCCC INCHI: InChI=1S/C46H81O13P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(48)58-38(37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53)36-56-39(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,29,31,38,41-46,49-53H,3-12,14,16-18,21-22,24,26-28,30,32-37H2,1-2H3,(H,54,55)/b15-13-,20-19-,25-23-,31-29-/t38?,41-,42-,43+,44-,45-,46-/m1/s1 INCHIKEY: InChIKey=DFFWZNDCNBOKDI-KTKRTIGZSA-N COLLISIONENERGY: 30 FORMULA: C46H81O13P RETENTIONTIME: 16.78 IONMODE: Negative Links: MassBank UT001229; Comment: PrecursorMz=871.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 24 259.07 51 259.86 21 269.1 403 270.12 67 284.13 13 296.82 236 303.1 125 315.16 10 403.33 33 405.03 515 406.02 67 422.55 21 439.12 47 456.87 21 567.03 660 568.01 87 585.15 148 586.29 56 601.12 196 602.02 62 618.84 14 666.62 12 709.2 30 789.16 999 NAME: Phosphatidylinositol 18 PRECURSORMZ: 861.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(O)(=O)OC(C(O)1)C(O)C(O)C(O)C(O)1)CCCC INCHI: InChI=1S/C45H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,37,40-45,48-52H,3-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 INCHIKEY: InChIKey=DFFWZNDCNBOKDI-KTKRTIGZSA-N COLLISIONENERGY: 30 FORMULA: C45H83O13P RETENTIONTIME: 22.13 IONMODE: Negative Links: MassBank UT001230; Comment: PrecursorMz=861.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 39 240.97 11 241.91 8 258.95 9 261.11 5 279.22 221 280.17 37 283.13 863 284.23 123 296.84 155 297.71 5 303.04 3 314.89 13 415.16 114 416.3 12 419.12 606 420.2 95 437.2 19 438.18 2 489.21 8 507.25 4 524.9 2 551.89 3 564.03 2 577.08 184 578.08 41 581.09 999 582.07 175 595.19 12 596.07 9 599.2 189 600.23 69 666.93 4 698.58 6 699.29 15 700.03 4 722.29 16 740.39 2 774.16 4 779.22 3 NAME: Phosphatidylinositol 18 PRECURSORMZ: 887.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC(=O)OCC(COP(OC(C(O)1)C(O)C(C(O)C(O)1)O)(O)=O)OC(CCC=CCC=CCC=CCCCCCCCCC)=O)CCCCCCCCC INCHI: InChI=1S/C47H85O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,30,32,39,42-47,50-54H,3-18,21-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b20-19-,26-24-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 INCHIKEY: InChIKey=DFFWZNDCNBOKDI-KTKRTIGZSA-N COLLISIONENERGY: 30 FORMULA: C47H85O13P RETENTIONTIME: 23.43 IONMODE: Negative Links: MassBank UT001231; Comment: PrecursorMz=887.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 29 258.76 2 261.19 9 265.41 3 275.2 3 279.03 2 283.13 618 284.27 60 287.35 8 296.9 169 302.51 5 305.17 300 306.23 35 314.97 18 418.99 676 420.04 47 437.21 43 437.94 3 440.98 87 442 14 459.05 9 507.3 3 581.01 999 582.2 152 599.14 228 600.18 7 603.03 244 603.95 28 621.15 30 725.43 3 NAME: Phosphatidylinositol 18 PRECURSORMZ: 885.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(OC(C(O)1)C(O)C(C(O)C(O)1)O)(O)=O)CC INCHI: InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,39,42-47,50-54H,3-12,14,16-18,21-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b15-13-,20-19-,26-24-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 INCHIKEY: InChIKey=DFFWZNDCNBOKDI-KTKRTIGZSA-N COLLISIONENERGY: 30 FORMULA: C47H83O13P RETENTIONTIME: 20.45 IONMODE: Negative Links: MassBank UT001232; Comment: PrecursorMz=885.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 24 258.36 2 259.22 14 283.09 765 284.21 115 296.97 204 298.01 4 303.04 283 304.05 21 314.95 46 315.59 3 419 750 420.11 50 437.11 37 438.91 84 439.91 33 456.86 4 581.1 999 582.2 155 599.01 305 600.14 63 601.01 247 602.17 17 619.21 31 723.17 12 NAME: Phosphatidylinositol 18 PRECURSORMZ: 883.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C=CCC=CCC=CCC=CCCC)C=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(OC(C(O)1)C(O)C(C(O)C(O)1)O)(O)=O INCHI: InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,24,26,30,32,39,42-47,50-54H,3-6,8,10-12,14,16-18,21-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b9-7-,15-13-,20-19-,26-24-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 INCHIKEY: InChIKey=DFFWZNDCNBOKDI-KTKRTIGZSA-N COLLISIONENERGY: 30 FORMULA: C47H81O13P RETENTIONTIME: 16.47 IONMODE: Negative Links: MassBank UT001233; Comment: PrecursorMz=883.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 256.69 25 257.3 32 258.1 11 283.13 744 284.31 67 296.86 135 297.99 51 301.28 147 301.92 51 419.11 601 420.14 88 437.13 33 489.13 10 578.91 37 581.08 999 582.12 268 598.95 265 600 97 721.24 45 777.05 17 793.5 19 795.98 11 NAME: Phosphatidylinositol 18 PRECURSORMZ: 913.58 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(P(OCC(OC(CCC=CCC=CCC=CCC=CCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCC)(O)=O)C(C1O)C(C(C(C1O)O)O)O INCHI: InChI=1S/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,32,34,41,44-49,52-56H,3-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b19-17-,22-21-,28-26-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 INCHIKEY: InChIKey=DFFWZNDCNBOKDI-KTKRTIGZSA-N COLLISIONENERGY: 30 FORMULA: C49H87O13P RETENTIONTIME: 24.92 IONMODE: Negative Links: MassBank UT001234; Comment: PrecursorMz=913.58, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 21 258.77 27 283.1 421 284.12 65 297.02 64 329.95 24 330.99 106 331.65 15 332.43 49 419.06 568 420.01 21 438.05 27 467.09 105 542.05 34 581.11 999 582.02 38 599.12 185 599.96 22 629.15 149 630.23 43 648.06 13 825.04 49 NAME: Phosphatidylinositol 18 PRECURSORMZ: 911.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(P(OCC(OC(CCC=CCC=CCC=CCC=CCC=CCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCC)(O)=O)C(C1O)C(C(C(C1O)O)O)O INCHI: InChI=1S/C49H85O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,32,34,41,44-49,52-56H,3-10,12,14-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b13-11-,19-17-,22-21-,28-26-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 INCHIKEY: InChIKey=RVKCCVTVZORVGD-QXMHVHEDSA-N COLLISIONENERGY: 30 FORMULA: C49H85O13P RETENTIONTIME: 20.56 IONMODE: Negative Links: MassBank UT001235; CAS 106140-18-5; Comment: PrecursorMz=911.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 259.06 14 283.22 584 284.26 27 296.87 112 315.1 30 329.16 106 330.47 26 419.05 624 464.81 70 466.24 42 581.09 999 582 59 599.27 144 600.22 9 607.41 26 627.16 234 628.22 15 645.09 29 748.88 34 NAME: Phosphatidylinositol 18 PRECURSORMZ: 909.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(P(OCC(OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)COC(=O)CCCCCCCCCCCCCCCCC)(O)=O)C(C1O)C(C(C(C1O)O)O)O INCHI: InChI=1S/C49H83O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,41,44-49,52-56H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 INCHIKEY: InChIKey=RVKCCVTVZORVGD-QXMHVHEDSA-N COLLISIONENERGY: 30 FORMULA: C49H83O13P RETENTIONTIME: 19.04 IONMODE: Negative Links: MassBank UT001236; CAS 106140-18-5; Comment: PrecursorMz=909.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 283.03 679 284.17 47 296.99 96 297.94 7 314.87 10 327.12 92 328.12 18 419 643 420.19 54 462.86 68 493.12 7 525.29 5 581.1 999 582.11 113 599.08 229 600.15 45 625.05 136 747.13 23 NAME: Phosphatidylinositol 18 PRECURSORMZ: 859.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC)CCCCC=CCCC(=O)OCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(OC(C(O)1)C(O)C(O)C(O)C(O)1)(O)=O INCHI: InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,27-30,37,40-45,48-52H,3-21,23,25-26,31-36H2,1-2H3,(H,53,54)/b24-22-,29-27-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 INCHIKEY: InChIKey=RVKCCVTVZORVGD-QXMHVHEDSA-N COLLISIONENERGY: 30 FORMULA: C45H81O13P RETENTIONTIME: 14.21 IONMODE: Negative Links: MassBank UT001237; Comment: PrecursorMz=859.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 40 240.86 62 255.11 9 255.95 7 259.03 28 279.09 235 281.06 960 282.19 206 296.97 200 297.85 10 304.27 24 315 30 327.25 5 391.01 12 392.08 12 393.1 8 415.05 83 417.01 748 418.05 90 434.99 22 481.24 5 523.6 5 553.16 12 553.92 9 554.99 27 577.11 196 578.37 168 579.13 999 580.03 230 580.68 2 595.14 56 597.2 225 598.17 46 695.23 4 696.27 6 749.24 6 767.12 8 783.59 22 785.01 8 838.97 6 849.83 15 NAME: Phosphatidylinositol 18 PRECURSORMZ: 885.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O=C(OC(COP(OC(C(O)1)C(O)C(O)C(O)C1O)(O)=O)COC(CCC=CCCCCCCCCCCCCC)=O)CCC=CCC=CCC=CCCCCCCCCC INCHI: InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,29-32,39,42-47,50-54H,3-18,21-23,25,27-28,33-38H2,1-2H3,(H,55,56)/b20-19-,26-24-,31-29-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 INCHIKEY: InChIKey=RVKCCVTVZORVGD-QXMHVHEDSA-N COLLISIONENERGY: 30 FORMULA: C47H83O13P RETENTIONTIME: 15.41 IONMODE: Negative Links: MassBank UT001238; Comment: PrecursorMz=885.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 279.19 25 281.01 774 281.99 83 296.94 162 303.24 31 305.14 222 306.26 137 315.15 27 417.17 814 418.1 111 440.9 304 579.09 999 580.28 65 597.38 168 603.25 115 604.29 128 723.05 21 727.11 49 NAME: Phosphatidylinositol 18 PRECURSORMZ: 883.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC(=O)OC(COP(OC(C(O)1)C(O)C(O)C(O)C1O)(O)=O)COC(CCC=CCCCCCCCCCCCCC)=O)=CCC=CCC=CCC=CCCCCCC INCHI: InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,29-32,39,42-47,50-54H,3-12,14,16-18,21-23,25,27-28,33-38H2,1-2H3,(H,55,56)/b15-13-,20-19-,26-24-,31-29-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 INCHIKEY: InChIKey=RVKCCVTVZORVGD-QXMHVHEDSA-N COLLISIONENERGY: 30 FORMULA: C47H81O13P RETENTIONTIME: 13.44 IONMODE: Negative Links: MassBank UT001239; Comment: PrecursorMz=883.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 29 256.96 2 259.1 28 259.94 4 281.06 640 282.11 35 296.94 162 297.96 7 300.88 2 303.1 192 304.09 25 314.84 51 417.06 590 418.15 54 435.09 18 439.02 86 440.48 4 457.1 5 511.74 4 523.35 7 524.41 3 579.02 999 580.22 86 597.07 235 598.1 12 601.02 218 601.93 8 619.23 18 721.15 11 722.37 7 NAME: Phosphatidylinositol 18 PRECURSORMZ: 907.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OC(C(O)1)C(C(O)C(O)C(OP(O)(=O)OCC(COC(CCC=CCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)1)O INCHI: InChI=1S/C49H81O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31-34,41,44-49,52-56H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-40H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 INCHIKEY: InChIKey=RVKCCVTVZORVGD-QXMHVHEDSA-N COLLISIONENERGY: 30 FORMULA: C49H81O13P RETENTIONTIME: 11.89 IONMODE: Negative Links: MassBank UT001240; Comment: PrecursorMz=907.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 24 258.89 88 281.22 708 282.29 92 284.12 70 297 64 314.92 41 327.08 145 417.05 441 418.07 218 435.22 41 462.9 147 491.05 71 491.91 39 509.31 61 579.02 999 580.14 253 597.07 82 625.17 406 626.28 80 786.05 41 795.43 34 819.23 85 820.1 718 890.84 71 NAME: Phosphatidylinositol 19 PRECURSORMZ: 899.57 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(P(OCC(OC(CCC=CCC=CCC=CCC=CCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCC)=O)(O)=O)C(C1O)C(C(C(C1O)O)O)O INCHI: InChI=1S/C48H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)60-40(39-59-62(56,57)61-48-46(54)44(52)43(51)45(53)47(48)55)38-58-41(49)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,25,27,31,33,40,43-48,51-55H,3-12,14,16-18,20,22-24,26,28-30,32,34-39H2,1-2H3,(H,56,57)/b15-13-,21-19-,27-25-,33-31-/t40?,43-,44-,45+,46-,47-,48-/m1/s1 INCHIKEY: InChIKey=RVKCCVTVZORVGD-QXMHVHEDSA-N COLLISIONENERGY: 30 FORMULA: C48H85O13P RETENTIONTIME: 24.17 IONMODE: Negative Links: MassBank UT001241; Comment: PrecursorMz=899.57, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 259.1 17 297.11 999 298.16 105 303.08 114 312.01 14 433.06 427 434.2 111 439.12 63 595.05 759 596.21 271 600.99 141 613.27 216 614.06 43 619.19 14 620.17 33 817.29 70 NAME: Phosphatidylinositol 20 PRECURSORMZ: 913.58 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(P(OCC(OC(CCC=CCC=CCC=CCC=CCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCC)=O)(O)=O)C(C1O)C(C(C(C1O)O)O)O INCHI: InChI=1S/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,26,28,32,34,41,44-49,52-56H,3-13,15,17-19,21,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b16-14-,22-20-,28-26-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 INCHIKEY: InChIKey=RVKCCVTVZORVGD-QXMHVHEDSA-N COLLISIONENERGY: 30 FORMULA: C49H87O13P RETENTIONTIME: 28.3 IONMODE: Negative Links: MassBank UT001242; Comment: PrecursorMz=913.58, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 24 259.2 27 296.98 174 302.94 135 304.12 21 311.18 583 312.18 113 314.87 21 438.98 115 439.97 44 447.05 598 448.03 132 465.35 27 466.29 54 517.25 6 601.17 126 602.45 7 609.1 999 610.14 214 619.18 17 627.19 175 627.92 39 628.55 9 819.38 22 832.03 103 NAME: Phosphatidylinositol alkyl 16 PRECURSORMZ: 865.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: P(OC(C1O)C(C(C(O)C(O)1)O)O)(O)(=O)OCC(COCCCC=CCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C47H79O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-41(48)58-40(38-56-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2)39-57-60(54,55)59-47-45(52)43(50)42(49)44(51)46(47)53/h5,7,11,13,17,19,21-22,24,26,29-32,40,42-47,49-53H,3-4,6,8-10,12,14-16,18,20,23,25,27-28,33-39H2,1-2H3,(H,54,55)/b7-5-,13-11-,19-17-,22-21-,26-24-,31-29-,32-30-/t40?,42-,43-,44+,45-,46-,47-/m1/s1 INCHIKEY: InChIKey=RVKCCVTVZORVGD-QXMHVHEDSA-N COLLISIONENERGY: 30 FORMULA: C47H79O12P RETENTIONTIME: 5.19 IONMODE: Negative Links: MassBank UT001243; Comment: PrecursorMz=865.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 283.24 634 284.01 69 327.18 999 328.05 113 465.09 18 525.03 11 536.89 39 554.85 80 556.11 58 627.21 24 815.67 18 NAME: Phosphatidylinositol lyso 16 PRECURSORMZ: 571.29 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCC(=O)OC(CO)COP(O)(=O)OC(C(O)1)C(O)C(O)C(O)C(O)1 INCHI: InChI=1S/C25H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)36-18(16-26)17-35-38(33,34)37-25-23(31)21(29)20(28)22(30)24(25)32/h18,20-26,28-32H,2-17H2,1H3,(H,33,34)/t18?,20-,21-,22+,23-,24-,25-/m1/s1 INCHIKEY: InChIKey=RVKCCVTVZORVGD-QXMHVHEDSA-N COLLISIONENERGY: 30 FORMULA: C25H49O12P RETENTIONTIME: 2.15 IONMODE: Negative Links: MassBank UT001244; CAS 106182-21-2; Comment: PrecursorMz=571.29, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 223 47 240.86 349 255.1 999 256.09 191 268.82 43 304.54 89 315.04 882 345.86 53 391.07 377 409.2 49 414.55 59 426.93 146 429.14 157 473.79 83 488.67 173 510.5 217 513.22 49 528.2 85 NAME: Phosphatidylinositol lyso 18 PRECURSORMZ: 599.32 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(P(O)(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC)C(C1O)C(C(C(C1O)O)O)O INCHI: InChI=1S/C27H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)38-20(18-28)19-37-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h20,22-28,30-34H,2-19H2,1H3,(H,35,36)/t20?,22-,23-,24+,25-,26-,27-/m1/s1 INCHIKEY: InChIKey=RVKCCVTVZORVGD-QXMHVHEDSA-N COLLISIONENERGY: 30 FORMULA: C27H53O12P RETENTIONTIME: 2.93 IONMODE: Negative Links: MassBank UT001245; CAS 106248-37-7; Comment: PrecursorMz=599.32, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 21 170.98 3 222.95 40 240.82 445 241.88 4 283.12 999 284.11 136 314.92 455 315.95 22 332.94 17 408.72 11 411.46 6 418.94 542 420.04 52 420.86 4 422.82 7 437.24 11 438.24 10 467.23 17 539.6 7 556.79 9 571.65 5 NAME: Phosphatidylinositol lyso 18 PRECURSORMZ: 597.3 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(P(O)(=O)OCC(CO)OC(=O)CCC=CCCCCCCCCCCCCC)C(C1O)C(C(C(C1O)O)O)O INCHI: InChI=1S/C27H51O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)38-20(18-28)19-37-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h14-15,20,22-28,30-34H,2-13,16-19H2,1H3,(H,35,36)/b15-14-/t20?,22-,23-,24+,25-,26-,27-/m1/s1 INCHIKEY: InChIKey=RVKCCVTVZORVGD-QXMHVHEDSA-N COLLISIONENERGY: 30 FORMULA: C27H51O12P RETENTIONTIME: 2.16 IONMODE: Negative Links: MassBank UT001246; Comment: PrecursorMz=597.3, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 240.75 736 281.16 999 282.3 225 289.78 133 315.09 156 391.32 147 417.05 684 455.1 170 505.38 126 514.46 133 523.19 120 554.42 194 565.18 83 569.73 133 598.92 98 602.72 360 NAME: Phosphatidylserine 16 PRECURSORMZ: 782.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(N)(C(O)=O)COP(OCC(COC(CCCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)(O)=O INCHI: InChI=1S/C42H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,28,30,38-39H,3-12,14,16-17,20-21,23,25-27,29,31-37,43H2,1-2H3,(H,46,47)(H,48,49)/b15-13-,19-18-,24-22-,30-28- INCHIKEY: InChIKey=RVKCCVTVZORVGD-QXMHVHEDSA-N COLLISIONENERGY: 30 FORMULA: C42H74NO10P RETENTIONTIME: 19.52 IONMODE: Negative Links: MassBank UT001247; Comment: PrecursorMz=782.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 255.07 43 279.83 6 281.15 265 282.07 47 302.91 17 321.14 999 322.08 172 390.94 56 392.14 3 410.04 6 419.16 7 439.05 3 460.35 7 477.96 86 478.88 8 500.07 5 546.89 4 695.14 367 696.24 123 724.67 4 749.6 9 761.9 6 NAME: Phosphatidylserine 16 PRECURSORMZ: 806.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(OC(COC(CCCCCCCCCCCCCCC)=O)COP(OCC(C(O)=O)N)(O)=O)=O INCHI: InChI=1S/C44H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,40-41H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30- INCHIKEY: InChIKey=RVKCCVTVZORVGD-QXMHVHEDSA-N COLLISIONENERGY: 30 FORMULA: C44H74NO10P RETENTIONTIME: 15.55 IONMODE: Negative Links: MassBank UT001248; Comment: PrecursorMz=806.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 25 253.12 4 255.06 51 256.18 26 283.26 5 287.2 3 303.2 3 304.99 1 327.07 7 327.87 2 390.94 187 391.88 35 409.13 43 410.4 8 463 55 464.16 7 466.05 1 481.17 7 495.62 6 702.8 4 719.06 999 720.2 355 724.08 2 737.63 6 743 6 746.38 3 NAME: Phosphatidylserine 17 PRECURSORMZ: 796.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(N)(C(O)=O)COP(OCC(COC(CCCCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)(O)=O INCHI: InChI=1S/C43H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(46)54-39(37-52-55(49,50)53-38-40(44)43(47)48)36-51-41(45)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,29,31,39-40H,3-12,14,16-18,21-22,24,26-28,30,32-38,44H2,1-2H3,(H,47,48)(H,49,50)/b15-13-,20-19-,25-23-,31-29- INCHIKEY: InChIKey=ZOTBXTZVPHCKPN-HTXNQAPBSA-N COLLISIONENERGY: 30 FORMULA: C43H76NO10P RETENTIONTIME: 21.06 IONMODE: Negative Links: MassBank UT001249; Comment: PrecursorMz=796.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 258.95 26 269.27 114 279.15 353 280.08 63 281.21 19 283.03 271 303.23 364 390.92 27 405.35 44 423 56 438.97 48 452.03 30 492.98 144 510.1 69 518.31 58 709.12 999 NAME: Phosphatidylserine 18 PRECURSORMZ: 788.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCCCCCCCCC(OCC(COP(OCC(N)C(O)=O)(O)=O)OC(CCC=CCCCCCCCCCCCCC)=O)=O INCHI: InChI=1S/C42H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,38-39H,3-27,29,31-37,43H2,1-2H3,(H,46,47)(H,48,49)/b30-28- INCHIKEY: InChIKey=ZOTBXTZVPHCKPN-HTXNQAPBSA-N COLLISIONENERGY: 30 FORMULA: C42H80NO10P RETENTIONTIME: 37.25 IONMODE: Negative Links: MassBank UT001250; Comment: PrecursorMz=788.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 281.27 11 283.3 11 413.64 9 417.03 14 419.22 79 437.09 33 452.11 15 680.76 22 701.1 999 702.06 309 702.68 18 706.73 13 NAME: Phosphatidylserine 18 PRECURSORMZ: 786.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCCCCCCCCC(OCC(COP(OCC(N)C(O)=O)(O)=O)OC(=O)CCC=CCC=CCCCCCCCCCC)=O INCHI: InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,38-39H,3-21,23,25-27,29,31-37,43H2,1-2H3,(H,46,47)(H,48,49)/b24-22-,30-28- INCHIKEY: InChIKey=ZOTBXTZVPHCKPN-HTXNQAPBSA-N COLLISIONENERGY: 30 FORMULA: C42H78NO10P RETENTIONTIME: 28.42 IONMODE: Negative Links: MassBank UT001251; Comment: PrecursorMz=786.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 279.41 9 283.61 15 285.07 17 298.25 20 320.84 77 322.19 104 323.3 17 415.06 75 416.25 10 418.96 75 420.23 46 437.22 22 481.4 25 699.18 999 700.06 490 700.76 13 755.12 14 NAME: Phosphatidylserine 18 PRECURSORMZ: 812.58 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCC)CCCC=CCC=CCC=CCCC(OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(OCC(C(O)=O)N)(O)=O)=O INCHI: InChI=1S/C44H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,30,32,40-41H,3-18,21-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b20-19-,26-24-,32-30- INCHIKEY: InChIKey=ZOTBXTZVPHCKPN-HTXNQAPBSA-N COLLISIONENERGY: 30 FORMULA: C44H80NO10P RETENTIONTIME: 34.39 IONMODE: Negative Links: MassBank UT001252; Comment: PrecursorMz=812.58, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 233.06 12 283.16 262 283.97 6 322 12 327.97 14 349.1 999 350.25 161 418.84 49 419.96 26 437.24 8 439.99 13 480.08 104 480.98 24 701.24 14 724.12 91 725.14 377 726.04 148 730.37 7 752.38 25 780.11 19 792.15 9 797.49 12 NAME: Phosphatidylserine 18 PRECURSORMZ: 810.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(OCC(C(O)=O)N)(O)=O)=O INCHI: InChI=1S/C44H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,40-41H,3-12,14,16-18,21-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b15-13-,20-19-,26-24-,32-30- INCHIKEY: InChIKey=ZOTBXTZVPHCKPN-HTXNQAPBSA-N COLLISIONENERGY: 30 FORMULA: C44H78NO10P RETENTIONTIME: 23.56 IONMODE: Negative Links: MassBank UT001253; Comment: PrecursorMz=810.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 259.15 1 265.32 1 283.08 62 284.12 20 303.1 16 304.14 3 419.12 201 420.2 26 437.04 37 438.81 35 439.88 7 457.3 1 523.85 1 525.31 1 723.09 999 724.07 246 724.84 1 758.42 3 763.09 1 765.67 1 NAME: Phosphatidylserine 18 PRECURSORMZ: 808.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCC)CCCCCCCCCC(=O)OCC(OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O)COP(OCC(C(O)=O)N)(O)=O INCHI: InChI=1S/C44H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,24,26,30,32,40-41H,3-6,8,10-12,14,16-18,21-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b9-7-,15-13-,20-19-,26-24-,32-30- INCHIKEY: InChIKey=ZOTBXTZVPHCKPN-HTXNQAPBSA-N COLLISIONENERGY: 30 FORMULA: C44H76NO10P RETENTIONTIME: 20.36 IONMODE: Negative Links: MassBank UT001254; Comment: PrecursorMz=808.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 257.67 25 283.08 91 284.3 13 301.12 11 304.98 25 313.03 8 327.91 10 391.12 32 408.85 5 418.1 14 419.06 127 437.09 55 438.38 27 439.21 7 451.34 9 465.01 7 721.08 999 722.27 139 724.83 20 NAME: Phosphatidylserine 18 PRECURSORMZ: 834.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(O)(=O)OCC(N)C(O)=O)CCCCCCCCC INCHI: InChI=1S/C46H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,42-43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32- INCHIKEY: InChIKey=ZOTBXTZVPHCKPN-HTXNQAPBSA-N COLLISIONENERGY: 30 FORMULA: C46H78NO10P RETENTIONTIME: 21.45 IONMODE: Negative Links: MassBank UT001255; Comment: PrecursorMz=834.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 283.12 47 284.26 3 296.76 1 307.46 1 327.06 10 419.16 130 437.15 24 438.17 1 463.01 42 463.82 2 480.99 2 505.66 1 524.34 2 684.12 1 747.08 999 748.15 41 758.27 1 776.33 1 816.61 1 NAME: Phosphatidylserine 19 PRECURSORMZ: 848.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCC(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(O)(=O)OCC(N)C(O)=O)CCCC INCHI: InChI=1S/C47H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(50)58-43(41-56-59(53,54)57-42-44(48)47(51)52)40-55-45(49)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,33,35,43-44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-32,34,36-42,48H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,13-11-,19-17-,23-22-,29-27-,35-33- INCHIKEY: InChIKey=ZOTBXTZVPHCKPN-HTXNQAPBSA-N COLLISIONENERGY: 30 FORMULA: C47H80NO10P RETENTIONTIME: 27.03 IONMODE: Negative Links: MassBank UT001256; Comment: PrecursorMz=848.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 283.14 1 303.21 7 384.96 1 433.22 1 450.69 2 463.23 1 480.15 2 501.84 1 746.84 1 761.27 17 766.12 999 767.03 3 774.11 9 NAME: Phosphatidylserine 22 PRECURSORMZ: 878.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CCC=CCC=CCC=CCCC(=O)OCC(OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)COP(O)(=O)OCC(C(O)=O)N)CC=CCC=CCC INCHI: InChI=1S/C50H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,46-47H,3-4,9-10,15-16,21-22,27-28,33-34,39-45,51H2,1-2H3,(H,54,55)(H,56,57)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- INCHIKEY: InChIKey=ZOTBXTZVPHCKPN-HTXNQAPBSA-N COLLISIONENERGY: 30 FORMULA: C50H74NO10P RETENTIONTIME: 9.63 IONMODE: Negative Links: MassBank UT001257; Comment: PrecursorMz=878.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 327.04 39 462.89 205 481.01 8 791.01 999 791.87 17 792.53 17 NAME: Sphingomyelin d18 PRECURSORMZ: 763.6 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC(O)C(COP([O-1])(=O)OCC[N+1](C)(C)C)NC(CCCCCCCCCCCCCCC)=O)CCCCCCCCCCCCC INCHI: InChI=1S/C39H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37-38,42H,6-36H2,1-5H3,(H-,40,43,44,45)/t37-,38+/m1/s1 INCHIKEY: InChIKey=ZOTBXTZVPHCKPN-HTXNQAPBSA-N COLLISIONENERGY: 30 FORMULA: C39H81N2O6P RETENTIONTIME: 23.53 IONMODE: Negative Links: MassBank UT001258; CAS 105976-74-7; LIPIDBANK PSP3095; Comment: PrecursorMz=763.6, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 255.03 7 257.23 33 283.17 193 301.17 150 326.94 11 329.22 9 449.2 20 462.21 16 478.39 18 479.52 27 480.35 43 500.03 7 689.4 999 704.19 9 730.88 20 NAME: Sphingomyelin d18 PRECURSORMZ: 791.63 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(P([O-1])(=O)OCC[N+1](C)(C)C)CC(NC(CCCCCCCCCCCCCCCCC)=O)C(CCCCCCCCCCCCCCC)O INCHI: InChI=1S/C41H85N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h39-40,44H,6-38H2,1-5H3,(H-,42,45,46,47)/t39-,40+/m1/s1 INCHIKEY: InChIKey=ZOTBXTZVPHCKPN-HTXNQAPBSA-N COLLISIONENERGY: 30 FORMULA: C41H85N2O6P RETENTIONTIME: 31.64 IONMODE: Negative Links: MassBank UT001259; CAS 54353-32-1; Comment: PrecursorMz=791.63, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 283.46 15 285.02 23 301.39 14 442.76 32 480 17 504.49 17 627.4 17 717.28 999 718.09 11 730.72 44 748.16 36 NAME: Sphingomyelin d18 PRECURSORMZ: 819.66 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC)CCCCCCCCCCCC(O)C(COP([O-1])(=O)OCC[N+1](C)(C)C)NC(CCCCCCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C43H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h41-42,46H,6-40H2,1-5H3,(H-,44,47,48,49)/t41-,42+/m1/s1 INCHIKEY: InChIKey=ZOTBXTZVPHCKPN-HTXNQAPBSA-N COLLISIONENERGY: 30 FORMULA: C43H89N2O6P RETENTIONTIME: 41 IONMODE: Negative Links: MassBank UT001260; CAS 106140-16-3; Comment: PrecursorMz=819.66, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 4 737.58 41 738.42 32 745.32 999 759.71 26 NAME: Sphingomyelin d18 PRECURSORMZ: 847.69 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCC(C(NC(=O)CCCCCCCCCCCCCCCCCCCCC)COP([O-1])(=O)OCC[N+1](C)(C)C)O)CCCCCCCCCC INCHI: InChI=1S/C45H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h43-44,48H,6-42H2,1-5H3,(H-,46,49,50,51)/t43-,44+/m1/s1 INCHIKEY: InChIKey=ZOTBXTZVPHCKPN-HTXNQAPBSA-N COLLISIONENERGY: 30 FORMULA: C45H93N2O6P RETENTIONTIME: 45.76 IONMODE: Negative Links: MassBank UT001261; CAS 106140-17-4; Comment: PrecursorMz=847.69, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 301.1 31 475.18 13 499.04 9 513.89 14 633.44 8 667.13 24 761.06 9 765.31 19 765.94 14 772.79 90 773.5 999 782.71 11 787.79 19 797.46 14 NAME: Sphingomyelin d18 PRECURSORMZ: 861.7 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC(NC(C(O)CCCCCCCCCCCCCCC)COP([O-1])(=O)OCC[N+1](C)(C)C)=O)CCCCCCCCCCCCCCCC INCHI: InChI=1S/C46H95N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h44-45,49H,6-43H2,1-5H3,(H-,47,50,51,52)/t44-,45+/m1/s1 INCHIKEY: InChIKey=ZOTBXTZVPHCKPN-HTXNQAPBSA-N COLLISIONENERGY: 30 FORMULA: C46H95N2O6P RETENTIONTIME: 47.87 IONMODE: Negative Links: MassBank UT001262; CAS 917104-49-5; Comment: PrecursorMz=861.7, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 525.58 11 581.13 22 596.27 14 705.65 21 775 22 787.42 999 788.09 6 800.9 30 801.67 22 NAME: Sphingomyelin d18 PRECURSORMZ: 873.71 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC(NC(C(CCCCCCCCCCCCCCC)O)COP([O-1])(=O)OCC[N+1](C)(C)C)=O)=CCCCCCCCCCCCCCCCCCCC INCHI: InChI=1S/C47H95N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h35,37,45-46,50H,6-34,36,38-44H2,1-5H3,(H-,48,51,52,53)/b37-35-/t45-,46+/m1/s1 INCHIKEY: InChIKey=VGPYEHKOIGNJKV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H95N2O6P RETENTIONTIME: 43.87 IONMODE: Negative Links: MassBank UT001263; Comment: PrecursorMz=873.71, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 4 723.37 90 782.93 303 799.41 999 814.28 38 NAME: Sphingomyelin d18 PRECURSORMZ: 761.58 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(OP([O-1])(=O)OCC[N+1](C)(C)C)C(NC(=O)CCCCCCCCCCCCCCC)C(O)C=CCCCCCCCCCCCCC INCHI: InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+/t37-,38+/m1/s1 INCHIKEY: InChIKey=VGPYEHKOIGNJKV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C39H79N2O6P RETENTIONTIME: 19.99 IONMODE: Negative Links: MassBank UT001264; CAS 536-14-1; LIPIDBANK PSP8006; Comment: PrecursorMz=761.58, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 255.19 3 281.22 1 283.3 1 327.06 7 440.43 1 452.08 1 687.35 999 688.2 1 702.09 5 746.57 2 NAME: Sphingomyelin d18 PRECURSORMZ: 775.6 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCC(=O)NC(C(C=CCCCCCCCCCCCCC)O)COP([O-1])(=O)OCC[N+1](C)(C)C)CCCCCCCCC INCHI: InChI=1S/C40H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(44)41-38(37-48-49(45,46)47-36-35-42(3,4)5)39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h31,33,38-39,43H,6-30,32,34-37H2,1-5H3,(H-,41,44,45,46)/b33-31+/t38-,39+/m1/s1 INCHIKEY: InChIKey=VGPYEHKOIGNJKV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C40H81N2O6P RETENTIONTIME: 23.94 IONMODE: Negative Links: MassBank UT001265; CAS 13053-57-1; Comment: PrecursorMz=775.6, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 302.24 38 329.06 63 330.12 27 630.72 31 701.21 999 702.14 28 743.14 20 NAME: Sphingomyelin d18 PRECURSORMZ: 789.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CC(C(COP([O-1])(=O)OCC[N+1](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC)O)CCCCCCCCCCCCC INCHI: InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b34-32+/t39-,40+/m1/s1 INCHIKEY: InChIKey=VGPYEHKOIGNJKV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H83N2O6P RETENTIONTIME: 28.1 IONMODE: Negative Links: MassBank UT001266; CAS 54336-69-5; LIPIDBANK PSP8005; Comment: PrecursorMz=789.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 269.18 2 283.2 18 327.23 11 420.01 2 480.16 4 680.6 1 699.77 1 700.82 2 701.7 1 715.3 999 716.09 3 730.36 6 731.25 5 747.17 1 NAME: Sphingomyelin d18 PRECURSORMZ: 803.63 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC)CCCCCCCCCC=CC(C(NC(=O)CCCCCCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)O INCHI: InChI=1S/C42H85N2O6P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-36-42(46)43-40(39-50-51(47,48)49-38-37-44(3,4)5)41(45)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h33,35,40-41,45H,6-32,34,36-39H2,1-5H3,(H-,43,46,47,48)/b35-33+/t40-,41+/m1/s1 INCHIKEY: InChIKey=VGPYEHKOIGNJKV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H85N2O6P RETENTIONTIME: 32.49 IONMODE: Negative Links: MassBank UT001267; Comment: PrecursorMz=803.63, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 381.84 11 446.55 52 448.48 13 522.36 25 566.06 25 717.23 15 721.35 13 729.35 999 NAME: Sphingomyelin d18 PRECURSORMZ: 817.64 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC)CCCCCCCCCC=CC(C(NC(=O)CCCCCCCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)O INCHI: InChI=1S/C43H87N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h34,36,41-42,46H,6-33,35,37-40H2,1-5H3,(H-,44,47,48,49)/b36-34+/t41-,42+/m1/s1 INCHIKEY: InChIKey=VGPYEHKOIGNJKV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H87N2O6P RETENTIONTIME: 37.12 IONMODE: Negative Links: MassBank UT001268; Comment: PrecursorMz=817.64, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 286.86 1 326.97 1 433.57 2 672.36 1 698.37 1 734.07 1 743.29 999 744.02 4 758.31 5 NAME: Sphingomyelin d18 PRECURSORMZ: 831.66 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC=CC(O)C(NC(CCCCCCCCCCCCCCCCCCCC)=O)COP([O-1])(=O)OCC[N+1](C)(C)C)CCCC INCHI: InChI=1S/C44H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-38-44(48)45-42(41-52-53(49,50)51-40-39-46(3,4)5)43(47)37-35-33-31-29-27-25-19-17-15-13-11-9-7-2/h35,37,42-43,47H,6-34,36,38-41H2,1-5H3,(H-,45,48,49,50)/b37-35+/t42-,43+/m1/s1 INCHIKEY: InChIKey=VGPYEHKOIGNJKV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H89N2O6P RETENTIONTIME: 42.46 IONMODE: Negative Links: MassBank UT001269; CAS 1008522-47-1; Comment: PrecursorMz=831.66, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 255.3 3 283.31 3 479.75 3 507.15 3 544.89 2 546.11 3 547.45 2 566.01 1 611.1 1 665.12 2 668.45 2 690.44 1 712.55 3 744.95 2 748.22 1 749.01 7 757.33 999 758.2 6 758.8 3 771.97 10 772.77 7 773.63 9 787.77 2 NAME: Sphingomyelin d18 PRECURSORMZ: 845.32 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC=CC(O)C(NC(CCCCCCCCCCCCCCCCCCCCC)=O)COP([O-1])(=O)OCC[N+1](C)(C)C)CCCC INCHI: InChI=1S/C45H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h36,38,43-44,48H,6-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b38-36+/t43-,44+/m1/s1 INCHIKEY: InChIKey=VGPYEHKOIGNJKV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H91N2O6P RETENTIONTIME: 44.35 IONMODE: Negative Links: MassBank UT001270; Comment: PrecursorMz=845.32, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 3 771.33 999 772.09 2 786.27 5 NAME: Sphingomyelin d18 PRECURSORMZ: 843.66 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC=CC(O)C(COP(OCC[N+1](C)(C)C)([O-1])=O)NC(CCC=CCCCCCCCCCCCCCCCCC)=O)CCCC INCHI: InChI=1S/C45H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h33,35-36,38,43-44,48H,6-32,34,37,39-42H2,1-5H3,(H-,46,49,50,51)/b35-33-,38-36+/t43-,44+/m1/s1 INCHIKEY: InChIKey=VGPYEHKOIGNJKV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H89N2O6P RETENTIONTIME: 34.03 IONMODE: Negative Links: MassBank UT001271; Comment: PrecursorMz=843.66, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 2 769.41 999 784.84 14 NAME: Sphingomyelin d18 PRECURSORMZ: 859.69 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCCC)CCCCCCC(=O)NC(COP([O-1])(=O)OCC[N+1](C)(C)C)C(C=CCCCCCCCCCCCCC)O INCHI: InChI=1S/C46H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h37,39,44-45,49H,6-36,38,40-43H2,1-5H3,(H-,47,50,51,52)/b39-37+/t44-,45+/m1/s1 INCHIKEY: InChIKey=VGPYEHKOIGNJKV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H93N2O6P RETENTIONTIME: 46.39 IONMODE: Negative Links: MassBank UT001272; Comment: PrecursorMz=859.69, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 259.85 1 594.17 1 740.4 1 772.99 1 785.35 999 786.26 1 800.39 6 NAME: Sphingomyelin d18 PRECURSORMZ: 857.68 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: N(C(=O)CCC=CCCCCCCCCCCCCCCCCCC)C(COP(OCC[N+1](C)(C)C)([O-1])=O)C(C=CCCCCCCCCCCCCC)O INCHI: InChI=1S/C46H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h34,36-37,39,44-45,49H,6-33,35,38,40-43H2,1-5H3,(H-,47,50,51,52)/b36-34-,39-37+/t44-,45+/m1/s1 INCHIKEY: InChIKey=VGPYEHKOIGNJKV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H91N2O6P RETENTIONTIME: 37.98 IONMODE: Negative Links: MassBank UT001273; Comment: PrecursorMz=857.68, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 278.27 7 284.15 5 420.07 15 431.41 13 449.89 6 546.47 7 547.68 11 652.58 5 770.42 4 771.36 32 783.31 999 798.45 19 NAME: Sphingomyelin d18 PRECURSORMZ: 873.7 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C[N+1](C)(C)CCOP([O-1])(=O)OCC(C(C=CCCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC INCHI: InChI=1S/C47H95N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h38,40,45-46,50H,6-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/b40-38+/t45-,46+/m1/s1 INCHIKEY: InChIKey=VGPYEHKOIGNJKV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H95N2O6P RETENTIONTIME: 48.31 IONMODE: Negative Links: MassBank UT001274; CAS 81902-08-1; Comment: PrecursorMz=873.7, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 2 799.37 999 814.33 11 NAME: Sphingomyelin d18 PRECURSORMZ: 871.69 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: N(C(=O)CCC=CCCCCCCCCCCCCCCCCCCC)C(COP(OCC[N+1](C)(C)C)([O-1])=O)C(C=CCCCCCCCCCCCCC)O INCHI: InChI=1S/C47H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h35,37-38,40,45-46,50H,6-34,36,39,41-44H2,1-5H3,(H-,48,51,52,53)/b37-35-,40-38+/t45-,46+/m1/s1 INCHIKEY: InChIKey=VGPYEHKOIGNJKV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H93N2O6P RETENTIONTIME: 41.5 IONMODE: Negative Links: MassBank UT001275; Comment: PrecursorMz=871.69, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 2 797.42 999 812.34 6 NAME: Sphingomyelin d18 PRECURSORMZ: 759.57 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCC)CCCCCCCCCCC(=O)NC(COP([O-1])(=O)OCC[N+1](C)(C)C)C(O)C=CCCC=CCCCCCCCCC INCHI: InChI=1S/C39H77N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h22,24,30,32,37-38,42H,6-21,23,25-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b24-22+,32-30+/t37-,38+/m1/s1 INCHIKEY: InChIKey=VGPYEHKOIGNJKV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C39H77N2O6P RETENTIONTIME: 13.46 IONMODE: Negative Links: MassBank UT001276; LIPIDBANK PSP8007; Comment: PrecursorMz=759.57, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 252.95 48 283.34 24 327.15 36 432.33 6 450.04 33 499.07 9 505.88 24 685.32 999 698.45 12 NAME: Sphingomyelin d18 PRECURSORMZ: 843.66 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CCCC=CC(C(COP(OCC[N+1](C)(C)C)([O-1])=O)NC(CCCCCCCCCCCCCCCCCCCCC)=O)O)CCCCCCCCC INCHI: InChI=1S/C45H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h28,30,36,38,43-44,48H,6-27,29,31-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b30-28+,38-36+/t43-,44+/m1/s1 INCHIKEY: InChIKey=PXWUKZGIHQRDHL-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H89N2O6P RETENTIONTIME: 38.17 IONMODE: Negative Links: MassBank UT001277; Comment: PrecursorMz=843.66, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 680.2 2 761.6 5 769.34 999 770.02 6 784.02 15 799.33 5 825.87 2 NAME: Sphingomyelin d18 PRECURSORMZ: 857.67 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCCC)CCCCCCC(NC(C(C=CCCC=CCCCCCCCCC)O)COP([O-1])(=O)OCC[N+1](C)(C)C)=O INCHI: InChI=1S/C46H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h29,31,37,39,44-45,49H,6-28,30,32-36,38,40-43H2,1-5H3,(H-,47,50,51,52)/b31-29+,39-37+/t44-,45+/m1/s1 INCHIKEY: InChIKey=PXWUKZGIHQRDHL-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H91N2O6P RETENTIONTIME: 43.21 IONMODE: Negative Links: MassBank UT001278; Comment: PrecursorMz=857.67, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 279.96 12 282.87 35 284.37 20 324.13 50 327.14 41 419.2 41 480.03 25 546.23 52 548.36 87 592.36 10 596.24 45 652.24 19 737.37 37 770.34 63 772.25 45 775.46 92 783.38 999 793.76 67 797.61 53 813.5 87 840.1 41 842.06 73 NAME: Phosphatidylcholine 12 PRECURSORMZ: 736.48 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC)CCCCCCCCCCCCC(OC(COP([O-1])(=O)OCC[N+1](C)(C)C)COC(CCCCCCCCCCC)=O)=O INCHI: InChI=1S/2C36H72NO8P/c1-6-8-10-12-14-16-17-18-19-21-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37(3,4)5)32-42-35(38)28-26-24-22-20-15-13-11-9-7-2;1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h2*34H,6-33H2,1-5H3 INCHIKEY: InChIKey=PXWUKZGIHQRDHL-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C72H144N2O16P2 RETENTIONTIME: 13.09 IONMODE: Negative Links: MassBank UT001279; CAS 87728-56-1 18656-38-7; LIPIDBANK PGP2013; Comment: PrecursorMz=736.48, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 231.39 40 253.05 563 286.1 124 303.08 469 304.19 217 327.01 37 432.06 87 498.92 132 499.78 34 661.41 41 662.28 999 677.07 94 692.78 92 NAME: Phosphatidylcholine 14 PRECURSORMZ: 764.52 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: [O-1]P(=O)(OCC(OC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCC)OCC[N+1](C)(C)C INCHI: InChI=1S/C38H76NO8P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-20-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3 INCHIKEY: InChIKey=PXWUKZGIHQRDHL-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C38H76NO8P RETENTIONTIME: 19.52 IONMODE: Negative Links: MassBank UT001280; Comment: PrecursorMz=764.52, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 47 226.83 2 231.02 6 245.07 5 251.23 2 252.12 3 255.14 408 256.18 46 257.23 6 258.92 18 260.24 5 281.16 180 282.1 29 283.3 19 285.06 108 286.39 12 303.03 306 303.99 36 305.04 9 309.22 2 326.92 10 327.56 6 329.1 816 330.09 98 434.27 8 435.54 2 436.18 68 437.25 5 452.13 159 453.14 18 453.99 5 455.13 7 460.41 6 478.1 112 479.24 14 482.44 4 483.24 4 507.89 10 508.94 4 525.97 16 531.89 3 670.83 6 689.61 97 690.22 999 694.43 2 705.08 2 714.45 2 735.82 3 NAME: Phosphatidylcholine 14 PRECURSORMZ: 812.55 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP([O-1])(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)COC(=O)CCCCCCCCCCCCC)[N+1](C)(C)C INCHI: InChI=1S/C42H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h16,18,20-21,23,25,29,31,40H,6-15,17,19,22,24,26-28,30,32-39H2,1-5H3/b18-16-,21-20-,25-23-,31-29- INCHIKEY: InChIKey=PXWUKZGIHQRDHL-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H76NO8P RETENTIONTIME: 12.23 IONMODE: Negative Links: MassBank UT001282; Comment: PrecursorMz=812.55, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 328.21 41 509.26 21 520.47 9 599.78 19 725.22 26 728.14 12 730.97 14 732.23 11 738.16 999 739.31 30 NAME: Phosphatidylcholine 14 PRECURSORMZ: 848.64 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCCCCCCCC)COP([O-1])(=O)OCC[N+1](C)(C)C INCHI: InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3 INCHIKEY: InChIKey=PXWUKZGIHQRDHL-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H88NO8P RETENTIONTIME: 44.61 IONMODE: Negative Links: MassBank UT001283; Comment: PrecursorMz=848.64, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 265.13 5 369.3 5 463.82 3 481.84 2 632.4 40 633.11 2 650.52 7 665.51 3 766.79 2 771.39 31 772.34 17 774.22 242 788.85 8 798.33 2 812.22 999 813.59 12 830.02 14 NAME: Phosphatidylcholine 15 PRECURSORMZ: 826.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP([O-1])(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)COC(=O)CCCCCCCCCCCCCC)[N+1](C)(C)C INCHI: InChI=1S/C43H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-19-17-15-13-11-9-7-2/h16,18,21-22,24,26,30,32,41H,6-15,17,19-20,23,25,27-29,31,33-40H2,1-5H3/b18-16-,22-21-,26-24-,32-30- INCHIKEY: InChIKey=PXWUKZGIHQRDHL-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H78NO8P RETENTIONTIME: 15.11 IONMODE: Negative Links: MassBank UT001285; Comment: PrecursorMz=826.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 562.52 30 649.73 18 725.24 16 744.02 44 752.09 999 753.27 34 762.71 39 766.32 36 768.08 42 774.32 14 NAME: Phosphatidylcholine 16 PRECURSORMZ: 778.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP([O-1])(=O)OCC[N+1](C)(C)C)CCCCCCCCCCC INCHI: InChI=1S/C39H78NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3,4)5)48-39(42)32-30-28-26-24-21-19-17-15-13-11-9-7-2/h37H,6-36H2,1-5H3 INCHIKEY: InChIKey=PXWUKZGIHQRDHL-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C39H78NO8P RETENTIONTIME: 23.37 IONMODE: Negative Links: MassBank UT001286; Comment: PrecursorMz=778.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 285.26 4 285.96 2 304.95 1 329.28 5 330.09 10 437.06 3 461.8 3 465.46 7 466.54 2 600.96 3 704.15 999 704.79 6 705.59 2 726.2 5 728.38 2 NAME: Phosphatidylcholine 16 PRECURSORMZ: 792.58 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC)CCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(CCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3 INCHIKEY: InChIKey=PXWUKZGIHQRDHL-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C40H80NO8P RETENTIONTIME: 27.03 IONMODE: Negative Links: MassBank UT001287; CAS 2644-64-6; LIPIDBANK PGP2015; Comment: PrecursorMz=792.58, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 255.09 7 480.06 2 647.15 1 718.16 999 718.85 3 733.08 6 NAME: Phosphatidylcholine 16 PRECURSORMZ: 820.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O=C(OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC INCHI: InChI=1S/C42H84NO8P/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/h40H,6-39H2,1-5H3 INCHIKEY: InChIKey=PXWUKZGIHQRDHL-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H84NO8P RETENTIONTIME: 35.99 IONMODE: Negative Links: MassBank UT001290; CAS 10589-47-6; Comment: PrecursorMz=820.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 255.19 4 283.03 2 418.83 1 507.98 1 675.39 2 746.15 999 746.85 3 754.41 1 761.19 5 NAME: Phosphatidylcholine 16 PRECURSORMZ: 818.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(C(=O)CCC=CCCCCCCCCCCCCC)C(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(=O)CCCCCCCCCCCCCCC 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/h29,31,40H,6-28,30,32-39H2,1-5H3/b31-29- INCHIKEY: InChIKey=PXWUKZGIHQRDHL-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H82NO8P RETENTIONTIME: 25.19 IONMODE: Negative Links: MassBank UT001291; Comment: PrecursorMz=818.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 255.13 3 281.11 3 390.87 1 480.07 1 506.12 1 673.1 1 744.14 999 744.84 2 759.11 6 NAME: Phosphatidylcholine 16 PRECURSORMZ: 816.58 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP([O-1])(=O)OCC(OC(=O)CCC=CCC=CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)[N+1](C)(C)C INCHI: InChI=1S/C42H80NO8P/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/h23,25,29,31,40H,6-22,24,26-28,30,32-39H2,1-5H3/b25-23-,31-29- INCHIKEY: InChIKey=PXWUKZGIHQRDHL-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H80NO8P RETENTIONTIME: 19.79 IONMODE: Negative Links: MassBank UT001292; Comment: PrecursorMz=816.58, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 26 254.15 1 255.13 4 279.28 5 281.21 1 328.55 1 480.28 2 486.5 1 487.91 1 504.37 1 549.1 1 582.72 1 616.73 1 671.15 1 701.59 1 729.3 1 742.09 999 742.9 3 751.7 1 754.81 1 756.83 4 757.46 1 765.93 1 766.55 1 780.1 1 801.37 1 803.21 1 NAME: Phosphatidylcholine 16 PRECURSORMZ: 814.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP([O-1])(=O)OCC(OC(=O)CCC=CCC=CCC=CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)[N+1](C)(C)C INCHI: InChI=1S/C42H78NO8P/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/h18,20,23,25,29,31,40H,6-17,19,21-22,24,26-28,30,32-39H2,1-5H3/b20-18-,25-23-,31-29- INCHIKEY: InChIKey=PXWUKZGIHQRDHL-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H78NO8P RETENTIONTIME: 15.61 IONMODE: Negative Links: MassBank UT001293; Comment: PrecursorMz=814.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 356.11 42 628.61 30 643.32 20 669.33 18 727.4 13 732.25 23 740.18 999 740.93 48 763.95 54 NAME: Phosphatidylcholine 16 PRECURSORMZ: 842.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCC)CCCC=CCC=CCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(CCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h21-22,25,27,31,33,42H,6-20,23-24,26,28-30,32,34-41H2,1-5H3/b22-21-,27-25-,33-31- INCHIKEY: InChIKey=PXWUKZGIHQRDHL-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H82NO8P RETENTIONTIME: 21.22 IONMODE: Negative Links: MassBank UT001294; Comment: PrecursorMz=842.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 254.82 4 255.46 1 302.81 2 305.2 5 404.74 2 696.98 1 705.03 1 748.48 1 768.12 999 768.86 1 783.06 6 NAME: Phosphatidylcholine 16 PRECURSORMZ: 840.57 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(CCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h16,18,21-22,25,27,31,33,42H,6-15,17,19-20,23-24,26,28-30,32,34-41H2,1-5H3/b18-16-,22-21-,27-25-,33-31- INCHIKEY: InChIKey=XKJMBINCVNINCA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H80NO8P RETENTIONTIME: 18.42 IONMODE: Negative Links: MassBank UT001295; Comment: PrecursorMz=840.57, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 255.26 2 303.03 7 329.17 1 480.12 4 510.08 1 528.22 1 695.3 1 721.11 1 766.08 999 766.77 5 780.51 2 781.23 1 NAME: Phosphatidylcholine 16 PRECURSORMZ: 838.54 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCC)C(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O INCHI: InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h10,12,16,18,21-22,25,27,31,33,42H,6-9,11,13-15,17,19-20,23-24,26,28-30,32,34-41H2,1-5H3/b12-10-,18-16-,22-21-,27-25-,33-31- INCHIKEY: InChIKey=XKJMBINCVNINCA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H78NO8P RETENTIONTIME: 14.92 IONMODE: Negative Links: MassBank UT001296; Comment: PrecursorMz=838.54, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 249.07 9 250.13 28 255.03 5 283.09 552 284.08 29 287.04 26 300.98 7 327.04 999 328.08 72 329.17 3 331.16 738 332.18 81 355 11 467.18 11 506.24 15 510.19 36 523.9 68 528.02 694 529.16 69 764.13 399 764.79 6 781.06 8 NAME: Phosphatidylcholine 16 PRECURSORMZ: 868.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CC=CCC=CCC=CCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(=O)CCCCCCCCCCCCCCC INCHI: InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h20-21,23-24,27,29,33,35,44H,6-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b21-20-,24-23-,29-27-,35-33- INCHIKEY: InChIKey=XKJMBINCVNINCA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H84NO8P RETENTIONTIME: 22.82 IONMODE: Negative Links: MassBank UT001297; Comment: PrecursorMz=868.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 328.65 38 330.99 58 544.32 16 764.7 39 794.18 999 808.75 99 810.15 73 NAME: Phosphatidylcholine 16 PRECURSORMZ: 866.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(=O)CCCCCCCCCCCCCCC)=CCC=CCC=CCCCCC INCHI: InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h14,16,20-21,23-24,27,29,33,35,44H,6-13,15,17-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b16-14-,21-20-,24-23-,29-27-,35-33- INCHIKEY: InChIKey=XKJMBINCVNINCA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H82NO8P RETENTIONTIME: 18.43 IONMODE: Negative Links: MassBank UT001298; CAS 202647-91-4; Comment: PrecursorMz=866.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 4 566 34 765.08 25 778.98 48 792.1 999 NAME: Phosphatidylcholine 16 PRECURSORMZ: 864.58 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)CCCCCCC INCHI: InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,33,35,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,29-27-,35-33- INCHIKEY: InChIKey=XKJMBINCVNINCA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H80NO8P RETENTIONTIME: 16.67 IONMODE: Negative Links: MassBank UT001299; CAS 83306-24-5; LIPIDBANK PGP3017; Comment: PrecursorMz=864.58, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 255.34 1 283.19 1 327.13 7 391.1 1 480.37 1 745.29 1 790.05 999 790.78 6 805 6 NAME: Phosphatidylcholine 16 PRECURSORMZ: 816.57 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CC(OC(=O)CCC=CCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)C(=O)CCC=CCCCCCCCCCCC INCHI: InChI=1S/C42H80NO8P/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/h28-31,40H,6-27,32-39H2,1-5H3/b30-28-,31-29- INCHIKEY: InChIKey=XKJMBINCVNINCA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H80NO8P RETENTIONTIME: 18.14 IONMODE: Negative Links: MassBank UT001300; Comment: PrecursorMz=816.57, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 252.74 3 253.44 3 281.12 10 307.33 3 327.21 1 327.87 4 505.41 2 537.45 1 734.11 1 735.06 1 742.12 999 743.09 5 757.06 7 766.12 508 767.23 14 783.14 3 NAME: Phosphatidylcholine 16 PRECURSORMZ: 814.57 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP(OCC(COC(=O)CCC=CCCCCCCCCCCC)OC(=O)CCC=CCC=CCCCCCCCCCC)([O-1])=O)[N+1](C)(C)C INCHI: InChI=1S/C42H78NO8P/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/h23,25,28-31,40H,6-22,24,26-27,32-39H2,1-5H3/b25-23-,30-28-,31-29- INCHIKEY: InChIKey=XKJMBINCVNINCA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H78NO8P RETENTIONTIME: 13.22 IONMODE: Negative Links: MassBank UT001301; Comment: PrecursorMz=814.57, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 282.95 133 284.3 45 305.1 121 306.12 171 327.12 94 328.13 70 329.08 70 415.16 9 425.64 19 484.34 26 502.11 66 503.12 16 524.21 29 532.05 13 540.41 27 683.86 24 723.16 35 732.16 30 740.07 999 NAME: Phosphatidylcholine 16 PRECURSORMZ: 838.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(=O)CCC=CCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)=O INCHI: InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h16,18,21-22,25,27,30-33,42H,6-15,17,19-20,23-24,26,28-29,34-41H2,1-5H3/b18-16-,22-21-,27-25-,32-30-,33-31- INCHIKEY: InChIKey=XKJMBINCVNINCA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H78NO8P RETENTIONTIME: 12.03 IONMODE: Negative Links: MassBank UT001302; Comment: PrecursorMz=838.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 5 478.53 30 551.92 36 658.52 59 764.1 999 806.27 31 NAME: Phosphatidylcholine 16 PRECURSORMZ: 862.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCC)CCCCCC=CCCC(=O)OCC(COP([O-1])(=O)OCC[N+1](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C46H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,32-35,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-31,36-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,29-27-,34-32-,35-33- INCHIKEY: InChIKey=XKJMBINCVNINCA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H78NO8P RETENTIONTIME: 11.23 IONMODE: Negative Links: MassBank UT001303; Comment: PrecursorMz=862.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 487.22 16 508.42 14 657.29 35 779.9 52 788.09 999 812.2 15 NAME: Phosphatidylcholine 17 PRECURSORMZ: 830.53 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CC(OC(=O)CCC=CCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)C(=O)CCC=CCCCCCCCCCCCC INCHI: InChI=1S/C43H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h29-32,41H,6-28,33-40H2,1-5H3/b31-29-,32-30- INCHIKEY: InChIKey=XKJMBINCVNINCA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H82NO8P RETENTIONTIME: 21.72 IONMODE: Negative Links: MassBank UT001305; Comment: PrecursorMz=830.53, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 283.45 3 303.14 25 461.97 7 484.16 5 494.26 8 659.89 5 748.15 999 749.08 117 749.78 4 756.2 94 766.55 9 768.23 8 769.4 3 770.49 4 773.65 5 811.02 3 NAME: Phosphatidylcholine 18 PRECURSORMZ: 846.62 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC)CCCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(CCCCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h31,33,42H,6-30,32,34-41H2,1-5H3/b33-31- INCHIKEY: InChIKey=XKJMBINCVNINCA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H86NO8P RETENTIONTIME: 33.81 IONMODE: Negative Links: MassBank UT001307; Comment: PrecursorMz=846.62, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 281.03 8 283.27 4 507.99 1 700.99 1 772.19 999 786.98 3 787.6 1 832.57 1 836.21 1 NAME: Phosphatidylcholine 18 PRECURSORMZ: 844.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC=CCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(CCCCCCCCCCCCCCCCC)=O)CCCC INCHI: InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,31,33,42H,6-24,26,28-30,32,34-41H2,1-5H3/b27-25-,33-31- INCHIKEY: InChIKey=XKJMBINCVNINCA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H84NO8P RETENTIONTIME: 27.79 IONMODE: Negative Links: MassBank UT001308; Comment: PrecursorMz=844.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 279.14 5 283.28 3 387.95 1 415.3 1 432.55 1 508.4 1 687.12 1 714.74 1 715.38 1 716.53 1 729.21 1 730.73 1 761.95 1 770.11 999 771.01 1 784.7 6 785.44 2 794.43 1 823.49 1 NAME: Phosphatidylcholine 18 PRECURSORMZ: 876.67 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC(=O)OCC(OC(CCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+1](C)(C)C)([O-1])=O)CCCCCCCCC INCHI: InChI=1S/C46H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h44H,6-43H2,1-5H3 INCHIKEY: InChIKey=XKJMBINCVNINCA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H92NO8P RETENTIONTIME: 47.74 IONMODE: Negative Links: MassBank UT001310; CAS 45323-87-3 45323-88-4; Comment: PrecursorMz=876.67, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 5 279.27 38 311.4 51 519.44 21 716.04 23 802.34 999 NAME: Phosphatidylcholine 18 PRECURSORMZ: 872.63 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC(=O)OCC(OC(CCC=CCC=CCCCCCCCCCCCC)=O)COP(OCC[N+1](C)(C)C)([O-1])=O)CCCCCCCCC INCHI: InChI=1S/C46H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h27,29,33,35,44H,6-26,28,30-32,34,36-43H2,1-5H3/b29-27-,35-33- INCHIKEY: InChIKey=XKJMBINCVNINCA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H88NO8P RETENTIONTIME: 34.49 IONMODE: Negative Links: MassBank UT001312; Comment: PrecursorMz=872.63, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 251.01 30 295.35 102 526 140 534.24 38 781.74 83 798.17 999 NAME: Phosphatidylcholine 18 PRECURSORMZ: 870.62 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCC=CCC=CCC=CCCCCCCCCC)CCCCCCCCC INCHI: InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h22-23,27,29,33,35,44H,6-21,24-26,28,30-32,34,36-43H2,1-5H3/b23-22-,29-27-,35-33- INCHIKEY: InChIKey=BMLIZLVNXIYGCK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H86NO8P RETENTIONTIME: 29.53 IONMODE: Negative Links: MassBank UT001313; Comment: PrecursorMz=870.62, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 5 281.09 20 403.14 10 530.18 16 796.13 999 810.92 31 NAME: Phosphatidylcholine 18 PRECURSORMZ: 868.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)CCCCCCCCC INCHI: InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h16,18,22-23,27,29,33,35,44H,6-15,17,19-21,24-26,28,30-32,34,36-43H2,1-5H3/b18-16-,23-22-,29-27-,35-33- INCHIKEY: InChIKey=BMLIZLVNXIYGCK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H84NO8P RETENTIONTIME: 25.96 IONMODE: Negative Links: MassBank UT001314; Comment: PrecursorMz=868.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 281.92 2 283.16 6 303.2 15 514.34 2 527.82 1 794.07 999 794.76 6 807.72 2 809.26 10 NAME: Phosphatidylcholine 18 PRECURSORMZ: 896.64 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(CCC=CCC=CCC=CCC=CCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h20,22,24-25,29,31,35,37,46H,6-19,21,23,26-28,30,32-34,36,38-45H2,1-5H3/b22-20-,25-24-,31-29-,37-35- INCHIKEY: InChIKey=BMLIZLVNXIYGCK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C48H88NO8P RETENTIONTIME: 31.28 IONMODE: Negative Links: MassBank UT001315; Comment: PrecursorMz=896.64, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 309.45 18 328.16 18 558.17 12 559.43 10 568.56 13 586.44 64 587.13 39 751.2 75 761.83 17 811.23 88 812.02 29 821.57 122 822.31 999 849.84 20 896.16 68 NAME: Phosphatidylcholine 18 PRECURSORMZ: 892.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CCCC(=O)OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(OCC[N+1](C)(C)C)([O-1])=O)CC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,35,37,46H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-34,36,38-45H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,31-29-,37-35- INCHIKEY: InChIKey=BMLIZLVNXIYGCK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C48H84NO8P RETENTIONTIME: 24.12 IONMODE: Negative Links: MassBank UT001316; CAS 128134-51-0; Comment: PrecursorMz=892.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 283.07 2 327.14 3 446.75 2 817.55 131 818.17 999 833.3 9 851.21 2 NAME: Phosphatidylcholine 18 PRECURSORMZ: 844.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC)CCCC=CCCC(OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)=O INCHI: InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30-33,42H,6-29,34-41H2,1-5H3/b32-30-,33-31- INCHIKEY: InChIKey=BMLIZLVNXIYGCK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H84NO8P RETENTIONTIME: 24.39 IONMODE: Negative Links: MassBank UT001317; CAS 74493-29-1; Comment: PrecursorMz=844.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 281.27 9 502.03 1 506.14 1 548.13 1 548.98 1 580.12 1 699.1 1 725.17 1 760.29 1 762.01 3 770.16 999 770.85 4 784.94 7 785.68 1 808.38 1 NAME: Phosphatidylcholine 18 PRECURSORMZ: 842.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC=CCC=CCCCCCCCCCC)(OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)=O INCHI: InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,30-33,42H,6-24,26,28-29,34-41H2,1-5H3/b27-25-,32-30-,33-31- INCHIKEY: InChIKey=BMLIZLVNXIYGCK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H82NO8P RETENTIONTIME: 18.88 IONMODE: Negative Links: MassBank UT001318; Comment: PrecursorMz=842.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 240.82 2 279.06 2 281.76 3 304.04 1 404.75 2 756.02 2 768.11 999 768.85 4 783.05 5 790.13 3 792.13 13 798.83 2 NAME: Phosphatidylcholine 18 PRECURSORMZ: 866.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCC=CCC=CCC=CCC=CCCC(=O)OC(COP([O-1])(=O)OCC[N+1](C)(C)C)COC(CCC=CCCCCCCCCCCCCC)=O)CC INCHI: InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h16,18,22-23,27,29,32-35,44H,6-15,17,19-21,24-26,28,30-31,36-43H2,1-5H3/b18-16-,23-22-,29-27-,34-32-,35-33- INCHIKEY: InChIKey=BMLIZLVNXIYGCK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H82NO8P RETENTIONTIME: 17.82 IONMODE: Negative Links: MassBank UT001319; Comment: PrecursorMz=866.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 3 281.16 16 792.13 999 807.1 10 NAME: Phosphatidylcholine 18 PRECURSORMZ: 902.69 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(OP(OCC[N+1](C)(C)C)([O-1])=O)C(OC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCC=CCCCCCCCCCCCCC INCHI: InChI=1S/C48H94NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h34,36,46H,6-33,35,37-45H2,1-5H3/b36-34- INCHIKEY: InChIKey=BMLIZLVNXIYGCK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C48H94NO8P RETENTIONTIME: 46.2 IONMODE: Negative Links: MassBank UT001320; Comment: PrecursorMz=902.69, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 391.2 7 430.47 23 669.74 7 828.17 999 829.01 4 841.99 12 843.47 8 886.81 5 NAME: Phosphatidylcholine 18 PRECURSORMZ: 890.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCC=CCC=CCC=CCC=CCC=CCC)C(OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP([O-1])(=O)OCC[N+1](C)(C)C)=O INCHI: InChI=1S/C48H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,34-37,46H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-33,38-45H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,31-29-,36-34-,37-35- INCHIKEY: InChIKey=BMLIZLVNXIYGCK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C48H82NO8P RETENTIONTIME: 16.22 IONMODE: Negative Links: MassBank UT001322; Comment: PrecursorMz=890.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 3 808.01 11 816.09 999 816.77 16 NAME: Phosphatidylcholine 18 PRECURSORMZ: 930.72 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C)CCCCCCCCCCCC=CCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC INCHI: InChI=1S/C50H98NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h36,38,48H,6-35,37,39-47H2,1-5H3/b38-36- INCHIKEY: InChIKey=BMLIZLVNXIYGCK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C50H98NO8P RETENTIONTIME: 50.76 IONMODE: Negative Links: MassBank UT001323; Comment: PrecursorMz=930.72, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 4 592.39 15 842.47 15 848.16 20 856.29 999 NAME: Phosphatidylcholine 18 PRECURSORMZ: 840.58 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC=CCC=CCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(CCC=CCC=CCCCCCCCCCC)=O)CCCC INCHI: InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h24-27,30-33,42H,6-23,28-29,34-41H2,1-5H3/b26-24-,27-25-,32-30-,33-31- INCHIKEY: InChIKey=BMLIZLVNXIYGCK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H80NO8P RETENTIONTIME: 14.02 IONMODE: Negative Links: MassBank UT001324; Comment: PrecursorMz=840.58, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 5 279.37 35 554.36 14 654.61 15 766.19 999 789.99 102 NAME: Phosphatidylcholine 20 PRECURSORMZ: 874.65 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCC)C=CCCC(OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)=O INCHI: InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h33,35,44H,6-32,34,36-43H2,1-5H3/b35-33- INCHIKEY: InChIKey=BMLIZLVNXIYGCK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H90NO8P RETENTIONTIME: 43.17 IONMODE: Negative Links: MassBank UT001325; Comment: PrecursorMz=874.65, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 535.67 9 798.39 18 800.28 999 815.15 6 838.14 46 838.76 3 NAME: Phosphatidylcholine 20 PRECURSORMZ: 918.62 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCC=CCCC(OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)=O)C INCHI: InChI=1S/C50H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25,27,31,33,36-39,48H,6-7,9,11-13,15,17-19,21,23-24,26,28-30,32,34-35,40-47H2,1-5H3/b10-8-,16-14-,22-20-,27-25-,33-31-,38-36-,39-37- INCHIKEY: InChIKey=BMLIZLVNXIYGCK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C50H86NO8P RETENTIONTIME: 22.16 IONMODE: Negative Links: MassBank UT001326; Comment: PrecursorMz=918.62, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 419.04 87 754.21 68 808.96 35 833.34 36 844.26 999 887.04 32 NAME: Phosphatidylcholine 22 PRECURSORMZ: 924.67 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCC(=O)OCC(COP([O-1])(=O)OCC[N+1](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)CCCCCCCCCCCCCCCCC INCHI: InChI=1S/C50H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h17,19,23,26,31,33,37,39,48H,6-16,18,20-22,24-25,27-30,32,34-36,38,40-47H2,1-5H3/b19-17-,26-23-,33-31-,39-37- INCHIKEY: InChIKey=BMLIZLVNXIYGCK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C50H92NO8P RETENTIONTIME: 43.94 IONMODE: Negative Links: MassBank UT001327; Comment: PrecursorMz=924.67, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 5 480.95 593 835.74 845 838.77 231 850.03 999 863.43 692 NAME: Phosphatidylcholine alkenyl 16 PRECURSORMZ: 776.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCC=COCC(COP([O-1])(=O)OCC[N+1](C)(C)C)OC(=O)CCCCCCCCCCCCCCC)C INCHI: InChI=1S/C40H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h32,35,39H,6-31,33-34,36-38H2,1-5H3/b35-32+ INCHIKEY: InChIKey=IISBACLAFKSPIT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C40H80NO7P RETENTIONTIME: 30.99 IONMODE: Negative Links: MassBank UT001328; CAS 115724-39-5; Comment: PrecursorMz=776.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 39 227.3 3 228.96 23 230.86 2 232.27 5 241.09 5 249.13 10 250.02 3 251.14 7 271.2 5 281.36 17 283.12 521 284.18 25 285 87 286.04 3 289.09 3 291.21 2 309.35 8 311.09 2 327.04 817 328.14 144 329.08 654 329.95 62 330.67 6 357.01 6 403.12 9 405.07 12 446.34 46 447.19 9 448.23 146 449.21 3 464.2 316 465.27 51 466.17 999 467.25 142 513.38 6 631.13 2 688.13 2 702.25 876 712.84 3 NAME: Phosphatidylcholine alkenyl 16 PRECURSORMZ: 802.6 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC=CCCCCCCCCCCCCCC)CCCCCCCCCCCC INCHI: InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h29,31,34,37,41H,6-28,30,32-33,35-36,38-40H2,1-5H3/b31-29-,37-34+ INCHIKEY: InChIKey=IISBACLAFKSPIT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H82NO7P RETENTIONTIME: 29.36 IONMODE: Negative Links: MassBank UT001329; Comment: PrecursorMz=802.6, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 24 280.95 24 283.06 6 303.03 20 308.25 3 309.2 13 327.37 10 328.95 3 331.19 9 357.35 7 473.03 8 488.87 4 498.4 3 511.25 3 517.38 9 693.82 4 714.28 6 715.25 6 727.54 85 728.15 999 728.84 2 742.14 14 742.96 6 758.64 8 784.09 8 NAME: Phosphatidylcholine alkenyl 16 PRECURSORMZ: 824.58 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC=CCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h16,18,22-23,25,27,31,33,36,39,43H,6-15,17,19-21,24,26,28-30,32,34-35,37-38,40-42H2,1-5H3/b18-16-,23-22-,27-25-,33-31-,39-36+ INCHIKEY: InChIKey=IISBACLAFKSPIT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H80NO7P RETENTIONTIME: 21.26 IONMODE: Negative Links: MassBank UT001330; Comment: PrecursorMz=824.58, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 417.2 6 420.1 6 504.06 19 514.16 18 560.05 4 750.15 999 751.26 16 764.75 8 766.11 10 767.56 6 NAME: Phosphatidylcholine alkenyl 18 PRECURSORMZ: 830.63 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCC)CCCCC=COCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(CCC=CCCCCCCCCCCCCC)=O INCHI: InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h31,33,36,39,43H,6-30,32,34-35,37-38,40-42H2,1-5H3/b33-31-,39-36+ INCHIKEY: InChIKey=IISBACLAFKSPIT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H86NO7P RETENTIONTIME: 37.67 IONMODE: Negative Links: MassBank UT001331; Comment: PrecursorMz=830.63, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 255.14 3 283.99 4 666.53 4 711.03 10 718.32 27 719.15 4 748.65 4 756.19 999 757.32 28 770.62 8 829.64 4 NAME: Phosphatidylcholine alkenyl 18 PRECURSORMZ: 828.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O=C(OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC=CCC=CCCCCCCCCCCCCC)CCC=CCCCCCCCCCCCCC INCHI: InChI=1S/C44H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30-33,36,39,43H,6-29,34-35,37-38,40-42H2,1-5H3/b32-30-,33-31-,39-36+ INCHIKEY: InChIKey=IISBACLAFKSPIT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H84NO7P RETENTIONTIME: 27.94 IONMODE: Negative Links: MassBank UT001332; Comment: PrecursorMz=828.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 331.21 10 360.22 10 593.03 19 715.31 117 743.99 10 747.22 33 754.2 999 755.47 35 770.01 12 NAME: Phosphatidylcholine alkyl 16 PRECURSORMZ: 778.6 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCC)COCC(OC(CCCCCCCCCCCCCCC)=O)COP([O-1])(=O)OCC[N+1](C)(C)C INCHI: InChI=1S/C40H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h39H,6-38H2,1-5H3 INCHIKEY: InChIKey=IISBACLAFKSPIT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C40H82NO7P RETENTIONTIME: 33.23 IONMODE: Negative Links: MassBank UT001333; CAS 64710-48-1; Comment: PrecursorMz=778.6, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 30 232.25 3 251.21 1 255.05 6 284.35 4 285.26 4 286.22 10 288.2 4 329.18 69 330.13 30 331.08 24 333.15 11 335.08 1 357.18 2 359.26 77 360.25 6 436.13 18 437.13 4 446.51 9 447.27 5 448.09 1 464.62 5 465.24 18 466.18 18 466.84 2 467.55 1 596.56 2 704.18 999 704.95 8 718.98 6 736.23 2 NAME: Phosphatidylcholine alkyl 16 PRECURSORMZ: 804.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C[N+1](C)(C)CCOP(OCC(OC(=O)CCC=CCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCC)([O-1])=O INCHI: InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h29,31,41H,6-28,30,32-40H2,1-5H3/b31-29- INCHIKEY: InChIKey=IISBACLAFKSPIT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H84NO7P RETENTIONTIME: 30.67 IONMODE: Negative Links: MassBank UT001334; Comment: PrecursorMz=804.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 255.08 5 281.46 1 282.94 2 403.1 1 548.48 1 730.21 999 730.96 5 743.36 1 NAME: Phosphatidylcholine alkyl 16 PRECURSORMZ: 832.64 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCC)CCCCCCCCOCC(OC(CCC=CCCCCCCCCCCCCCCC)=O)COP([O-1])(=O)OCC[N+1](C)(C)C INCHI: InChI=1S/C44H88NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h31,33,43H,6-30,32,34-42H2,1-5H3/b33-31- INCHIKEY: InChIKey=QRUDEWIWKLJBPS-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H88NO7P RETENTIONTIME: 38.57 IONMODE: Negative Links: MassBank UT001335; Comment: PrecursorMz=832.64, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 255.88 9 325.1 26 419.53 24 745.07 29 758.16 999 758.83 2 NAME: Phosphatidylcholine alkyl 16 PRECURSORMZ: 826.6 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP([O-1])(=O)OCC[N+1](C)(C)C INCHI: InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h16,18,22-23,25,27,31,33,43H,6-15,17,19-21,24,26,28-30,32,34-42H2,1-5H3/b18-16-,23-22-,27-25-,33-31- INCHIKEY: InChIKey=QRUDEWIWKLJBPS-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H82NO7P RETENTIONTIME: 23.18 IONMODE: Negative Links: MassBank UT001336; Comment: PrecursorMz=826.6, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 418.16 13 560.12 5 707.53 9 750.58 7 752.1 999 753.24 67 756.32 6 762.82 5 766.16 15 767.37 18 808.09 12 NAME: Phosphatidylcholine alkyl 16 PRECURSORMZ: 830.62 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CC[N+1](C)(C)C)P([O-1])(=O)OCC(OC(CCC=CCCCCCCCCCCCCCCC)=O)COCCCC=CCCCCCCCCCCC INCHI: InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h30-33,43H,6-29,34-42H2,1-5H3/b32-30-,33-31- INCHIKEY: InChIKey=QRUDEWIWKLJBPS-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H86NO7P RETENTIONTIME: 36.32 IONMODE: Negative Links: MassBank UT001338; Comment: PrecursorMz=830.62, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 268.77 10 309.3 12 375.07 16 464.13 18 743.91 29 755.65 107 756.32 999 757.25 46 771.09 6 773.77 6 794.23 52 797.15 7 NAME: Phosphatidylcholine alkyl 18 PRECURSORMZ: 806.62 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C[N+1](C)(C)CCOP(OCC(OC(=O)CCCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCCCC)([O-1])=O INCHI: InChI=1S/C42H86NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h41H,6-40H2,1-5H3 INCHIKEY: InChIKey=QRUDEWIWKLJBPS-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H86NO7P RETENTIONTIME: 42.38 IONMODE: Negative Links: MassBank UT001339; CAS 93598-05-1; Comment: PrecursorMz=806.62, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 24 247.08 1 255.03 9 260.65 1 286.2 2 305.23 3 315.07 8 316.27 7 342.16 5 357.35 1 359.17 796 360.18 168 403.42 6 446.31 46 447.44 2 464.15 153 465.29 25 493.25 3 494.2 5 538.02 3 661.17 2 718.43 6 732.26 999 747.1 4 787.48 1 NAME: Phosphatidylcholine alkyl 18 PRECURSORMZ: 832.64 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCOCC(OC(CCC=CCCCCCCCCCCCCC)=O)COP([O-1])(=O)OCC[N+1](C)(C)C)CCCCCCCCCCCCCC INCHI: InChI=1S/C44H88NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h31,33,43H,6-30,32,34-42H2,1-5H3/b33-31- INCHIKEY: InChIKey=QRUDEWIWKLJBPS-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H88NO7P RETENTIONTIME: 39.87 IONMODE: Negative Links: MassBank UT001340; Comment: PrecursorMz=832.64, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 418.51 30 419.12 15 474.06 15 494.52 20 687.09 26 696.65 15 745.14 8 750.31 28 751.29 20 758.34 999 772.48 26 796.2 10 797.24 25 814.03 14 NAME: Phosphatidylcholine alkyl 18 PRECURSORMZ: 804.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C[N+1](C)(C)CCOP([O-1])(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)COCCCC=CCCCCCCCCCCCCC INCHI: InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h28,30,41H,6-27,29,31-40H2,1-5H3/b30-28- INCHIKEY: InChIKey=QRUDEWIWKLJBPS-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H84NO7P RETENTIONTIME: 30.63 IONMODE: Negative Links: MassBank UT001341; Comment: PrecursorMz=804.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 255.1 11 402.97 2 430.18 1 492.3 1 548.35 1 717.48 1 730.19 999 730.84 2 744.91 9 745.69 2 NAME: Phosphatidylcholine alkyl 18 PRECURSORMZ: 802.6 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC=CCC=CCCCOCC(OC(=O)CCCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)CCCC INCHI: InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h22,24,28,30,41H,6-21,23,25-27,29,31-40H2,1-5H3/b24-22-,30-28- INCHIKEY: InChIKey=QRUDEWIWKLJBPS-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H82NO7P RETENTIONTIME: 24.68 IONMODE: Negative Links: MassBank UT001342; Comment: PrecursorMz=802.6, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 279.03 83 443.4 47 484.02 129 502.08 123 641.4 114 720.98 73 728.35 999 741.51 57 742.27 73 NAME: Phosphatidylcholine lyso 14 PRECURSORMZ: 526.31 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCC(=O)OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C INCHI: InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)30-21(19-24)20-29-31(26,27)28-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3 INCHIKEY: InChIKey=QRUDEWIWKLJBPS-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C22H46NO7P RETENTIONTIME: 1.95 IONMODE: Negative Links: MassBank UT001343; CAS 13699-45-1; Comment: PrecursorMz=526.31, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 30 196.08 2 198.06 3 200.83 2 213.87 5 216.88 1 229.78 4 283.25 13 284.16 17 285.05 29 300.75 2 302.93 9 327.21 7 328.16 19 329.13 81 330.17 17 343.01 5 384.71 1 397.02 3 428.12 3 440.32 1 452.04 999 452.67 4 465.15 4 466.39 5 467.34 7 468.6 5 469.41 1 482.07 2 493.64 3 525.33 2 NAME: Phosphatidylcholine lyso 16 PRECURSORMZ: 554.35 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCC(=O)OC(CO)COP([O-1])(=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)32-23(21-26)22-31-33(28,29)30-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 INCHIKEY: InChIKey=QRUDEWIWKLJBPS-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C24H50NO7P RETENTIONTIME: 2.35 IONMODE: Negative Links: MassBank UT001344; CAS 117994-54-4; Comment: PrecursorMz=554.35, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 21 245.84 1 255.17 2 271.07 1 320.91 1 331.36 1 356.9 2 391.89 1 408.81 1 423.15 1 451.85 1 455.96 1 469.62 1 470.53 1 472.65 2 480.04 999 480.67 3 493.14 1 495.05 6 497.4 1 511.06 1 518.15 1 NAME: Phosphatidylcholine lyso 16 PRECURSORMZ: 552.33 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCC=CCCC(=O)OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C INCHI: InChI=1S/C24H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)32-23(21-26)22-31-33(28,29)30-20-19-25(2,3)4/h15-16,23,26H,5-14,17-22H2,1-4H3/b16-15- INCHIKEY: InChIKey=QRUDEWIWKLJBPS-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C24H48NO7P RETENTIONTIME: 2 IONMODE: Negative Links: MassBank UT001345; Comment: PrecursorMz=552.33, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 194.85 8 241.89 7 270.71 13 312.89 8 319.58 7 350.03 16 432.86 5 447.8 5 449.96 6 454.19 13 469.87 20 470.62 27 478.03 999 478.68 16 492.98 7 521.51 5 NAME: Phosphatidylcholine lyso 17 PRECURSORMZ: 568.36 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCCC(=O)OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C INCHI: InChI=1S/C25H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26(2,3)4/h24,27H,5-23H2,1-4H3 INCHIKEY: InChIKey=QRUDEWIWKLJBPS-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C25H52NO7P RETENTIONTIME: 3.13 IONMODE: Negative Links: MassBank UT001346; CAS 68659-01-8; Comment: PrecursorMz=568.36, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 237.87 23 270.97 8 292.88 18 426.41 12 468.1 25 477.69 21 481.06 45 482.27 11 485 25 486.61 6 494.13 999 507.98 6 509.26 12 NAME: Phosphatidylcholine lyso 18 PRECURSORMZ: 582.38 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: P([O-1])(=O)(OCC[N+1](C)(C)C)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC INCHI: InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3 INCHIKEY: InChIKey=QRUDEWIWKLJBPS-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C26H54NO7P RETENTIONTIME: 3.88 IONMODE: Negative Links: MassBank UT001347; CAS 17364-19-1; Comment: PrecursorMz=582.38, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 278.63 1 283.25 4 419.15 1 481.72 2 508.06 999 508.78 3 523.11 5 NAME: Phosphatidylcholine lyso 18 PRECURSORMZ: 580.36 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: P([O-1])(=O)(OCC[N+1](C)(C)C)OCC(CO)OC(=O)CCC=CCCCCCCCCCCCCC INCHI: InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h17-18,25,28H,5-16,19-24H2,1-4H3/b18-17- INCHIKEY: InChIKey=QRUDEWIWKLJBPS-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C26H52NO7P RETENTIONTIME: 2.34 IONMODE: Negative Links: MassBank UT001348; Comment: PrecursorMz=580.36, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 241.6 1 255.42 2 480.4 2 506 999 506.67 2 520.93 6 521.82 2 NAME: Phosphatidylcholine lyso 18 PRECURSORMZ: 578.35 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: P([O-1])(=O)(OCC[N+1](C)(C)C)OCC(CO)OC(=O)CCC=CCC=CCCCCCCCCCC INCHI: InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h14-15,17-18,25,28H,5-13,16,19-24H2,1-4H3/b15-14-,18-17- INCHIKEY: InChIKey=QRUDEWIWKLJBPS-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C26H50NO7P RETENTIONTIME: 1.98 IONMODE: Negative Links: MassBank UT001349; Comment: PrecursorMz=578.35, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 201.19 30 281.25 25 402.58 22 451.91 12 478.39 23 496.58 25 503.92 999 504.6 22 528.18 79 534.37 37 NAME: Phosphatidylcholine lyso 20 PRECURSORMZ: 610.41 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C)=O)CCCCCCCCCCCCCCCCCC INCHI: InChI=1S/C28H58NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h27,30H,5-26H2,1-4H3 INCHIKEY: InChIKey=LRUDIIUSNGCQKF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C28H58NO7P RETENTIONTIME: 6.15 IONMODE: Negative Links: MassBank UT001350; CAS 84020-08-6; Comment: PrecursorMz=610.41, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 5 288.86 16 360.68 19 460.74 22 536.03 999 536.7 35 NAME: Phosphatidylcholine lyso 20 PRECURSORMZ: 608.39 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C)=O)CC=CCCCCCCCCCCCCCCC INCHI: InChI=1S/C28H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h19-20,27,30H,5-18,21-26H2,1-4H3/b20-19- INCHIKEY: InChIKey=LRUDIIUSNGCQKF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C28H56NO7P RETENTIONTIME: 3.53 IONMODE: Negative Links: MassBank UT001351; Comment: PrecursorMz=608.39, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 255.14 52 269.44 6 386.51 16 393.56 12 396.62 7 404.69 9 430.63 20 440 6 478.15 8 480.5 23 501.12 7 510.77 10 534.15 999 NAME: Phosphatidylcholine lyso 20 PRECURSORMZ: 602.35 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C)=O)CC=CCC=CCC=CCC=CCCCCCC INCHI: InChI=1S/C28H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h10-11,13-14,16-17,19-20,27,30H,5-9,12,15,18,21-26H2,1-4H3/b11-10-,14-13-,17-16-,20-19- INCHIKEY: InChIKey=LRUDIIUSNGCQKF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C28H50NO7P RETENTIONTIME: 1.89 IONMODE: Negative Links: MassBank UT001352; Comment: PrecursorMz=602.35, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 303.24 3 318.54 4 422.55 3 450.66 3 459.31 2 528.08 999 NAME: Phosphatidylcholine lyso 22 PRECURSORMZ: 626.35 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CC[N+1](C)(C)C)P(OCC(OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)CO)([O-1])=O INCHI: InChI=1S/C30H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)38-29(27-32)28-37-39(34,35)36-26-25-31(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22,29,32H,5,8,11,14,17,20,23-28H2,1-4H3/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21- INCHIKEY: InChIKey=LRUDIIUSNGCQKF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C30H50NO7P RETENTIONTIME: 1.79 IONMODE: Negative Links: MassBank UT001353; CAS 125572-29-4; Comment: PrecursorMz=626.35, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 217.51 2 261.9 5 342.74 7 402.91 2 421.72 1 465.66 2 483.94 1 484.77 13 528.33 2 529.57 1 543.86 5 545.15 4 551.97 999 552.59 4 567.26 2 582.41 1 NAME: Phosphatidylethanolamine 14 PRECURSORMZ: 734.48 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C=CCC=CCC)C=CCC=CCC=CCC=CCCC(OC(COC(=O)CCCCCCCCCCCCC)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C41H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22,24,28,30,39H,3-4,6,8-10,12,14-15,18,21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b7-5-,13-11-,17-16-,20-19-,24-22-,30-28- INCHIKEY: InChIKey=LRUDIIUSNGCQKF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H70NO8P RETENTIONTIME: 11.55 IONMODE: Negative Links: MassBank UT001354; Comment: PrecursorMz=734.48, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 227.26 272 283.09 620 327.21 999 328.08 292 424.02 394 689.78 211 NAME: Phosphatidylethanolamine 15 PRECURSORMZ: 748.49 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OP(=O)(OCCN)OCC(COC(CCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C42H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,29,31,40H,3-4,6,8-10,12,14-16,19,22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/b7-5-,13-11-,18-17-,21-20-,25-23-,31-29- INCHIKEY: InChIKey=LRUDIIUSNGCQKF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H72NO8P RETENTIONTIME: 14.32 IONMODE: Negative Links: MassBank UT001355; Comment: PrecursorMz=748.49, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 241.19 452 242.21 200 283.23 472 327.15 999 328.08 114 437.7 362 438.3 153 666.21 226 687.73 153 703.78 97 716.02 154 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 690.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCC(=O)OCC(COP(OCCN)(O)=O)OC(CCCCCCCCCCCCCCC)=O)CCCCCCCCCCC INCHI: InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42) INCHIKEY: InChIKey=LRUDIIUSNGCQKF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C37H74NO8P RETENTIONTIME: 28.22 IONMODE: Negative Links: MassBank UT001356; CAS 5681-36-7; Comment: PrecursorMz=690.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 255.13 999 256.21 112 433.97 12 452.16 112 453.42 17 652.4 5 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 716.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC=CCCC(=O)OC(COC(CCCCCCCCCCCCCCC)=O)COP(OCCN)(O)=O)CCCC INCHI: InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h26,28,37H,3-25,27,29-36,40H2,1-2H3,(H,43,44)/b28-26- INCHIKEY: InChIKey=LRUDIIUSNGCQKF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C39H76NO8P RETENTIONTIME: 26.63 IONMODE: Negative Links: MassBank UT001358; Comment: PrecursorMz=716.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 237.32 1 255.1 398 256.19 4 274.9 1 281.09 999 282.31 9 340.59 1 354.77 1 390.97 1 417.21 1 434.09 9 452.12 112 453.18 4 460.11 15 478.11 37 716.63 1 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 714.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(OP(OCCN)(O)=O)C(OC(CCC=CCC=CCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,26,28,37H,3-19,21,23-25,27,29-36,40H2,1-2H3,(H,43,44)/b22-20-,28-26- INCHIKEY: InChIKey=LRUDIIUSNGCQKF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C39H74NO8P RETENTIONTIME: 21.13 IONMODE: Negative Links: MassBank UT001359; Comment: PrecursorMz=714.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 255.1 350 256.05 20 279.16 999 280.24 127 281.07 29 299.57 8 433.9 10 451.58 8 452.2 193 453.08 15 458.16 8 476.09 63 477.82 10 625.14 11 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 740.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC)=CCC=CCC=CCCC(OC(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h18-19,22,24,28,30,39H,3-17,20-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b19-18-,24-22-,30-28- INCHIKEY: InChIKey=LRUDIIUSNGCQKF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H76NO8P RETENTIONTIME: 22.15 IONMODE: Negative Links: MassBank UT001360; Comment: PrecursorMz=740.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 255.12 367 256.09 55 279.14 27 281.18 14 282.25 7 305.05 999 306.18 137 392.59 7 434.03 35 452.18 149 453.23 30 473.04 14 484.19 4 502.28 30 503.05 11 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 738.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,28,30,39H,3-12,14,16-17,20-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b15-13-,19-18-,24-22-,30-28- INCHIKEY: InChIKey=LRUDIIUSNGCQKF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H74NO8P RETENTIONTIME: 19.23 IONMODE: Negative Links: MassBank UT001361; Comment: PrecursorMz=738.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 219.01 1 225.05 1 230.82 1 255.09 313 256.15 7 259.17 84 260.27 1 267.17 2 283.37 1 285.26 1 303.01 999 304.03 43 378.05 1 392.25 1 409.1 2 433.72 8 434.36 9 435.09 2 452.02 182 453.08 12 482.11 6 499.98 23 501.05 2 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 736.49 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC)CCCCCC(OCC(OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C41H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h7,9,13,15,18-19,22,24,28,30,39H,3-6,8,10-12,14,16-17,20-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b9-7-,15-13-,19-18-,24-22-,30-28- INCHIKEY: InChIKey=LRUDIIUSNGCQKF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H72NO8P RETENTIONTIME: 15.21 IONMODE: Negative Links: MassBank UT001362; Comment: PrecursorMz=736.49, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 255.17 597 256.65 113 257.35 62 257.98 33 301.12 999 301.94 45 303.18 16 408.83 73 452.12 533 453.05 19 498.33 92 499.06 58 654.45 129 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 766.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OP(=O)(OCCN)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCCCCCCCC INCHI: InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h17-18,20-21,24,26,30,32,41H,3-16,19,22-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b18-17-,21-20-,26-24-,32-30- INCHIKEY: InChIKey=LRUDIIUSNGCQKF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H78NO8P RETENTIONTIME: 24.13 IONMODE: Negative Links: MassBank UT001363; Comment: PrecursorMz=766.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 34 219.03 1 232.94 7 238.1 1 252.89 2 255.09 326 256.13 17 281.02 8 282.28 2 285.04 1 287.22 37 288.15 6 303.8 3 305.11 27 312.09 4 313.41 3 314.06 2 315.28 1 329.03 2 331.1 999 332.16 112 434.19 12 452.1 153 453.15 21 460.25 1 478.05 6 479.48 1 482.64 3 483.66 1 486.21 1 510.2 5 511.19 2 528.04 11 528.96 9 598.03 2 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 764.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OP(=O)(OCCN)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC INCHI: InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,24,26,30,32,41H,3-10,12,14-16,19,22-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b13-11-,18-17-,21-20-,26-24-,32-30- INCHIKEY: InChIKey=LRUDIIUSNGCQKF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H76NO8P RETENTIONTIME: 19.55 IONMODE: Negative Links: MassBank UT001364; CAS 202647-85-6; Comment: PrecursorMz=764.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 36 226.69 3 231.22 15 245.13 2 251.28 4 255.09 351 256.09 15 259.12 39 260.01 4 281.08 128 282.24 14 283.16 6 285.16 55 286.27 19 293.3 6 294.08 5 303.11 275 304.15 33 327.11 9 329.03 999 330.12 161 345.65 4 434.22 11 436.19 41 437.38 2 439.23 3 452.14 146 453.11 45 460.1 6 464.13 4 478.1 56 478.92 8 482.3 2 507.97 6 525.84 21 527.08 5 690.21 657 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 762.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OP(=O)(OCCN)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,41H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30- INCHIKEY: InChIKey=METKIMKYRPQLGS-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C43H74NO8P RETENTIONTIME: 17.56 IONMODE: Negative Links: MassBank UT001365; CAS 202647-79-8; Comment: PrecursorMz=762.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 228.96 32 245.19 3 249.03 11 250.25 3 255.16 659 256.12 29 283.12 494 284.15 53 309.29 2 327.04 999 328.01 69 434.21 30 435.23 2 452.06 431 453.04 28 463.12 2 505.95 13 524.14 24 525 3 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 714.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC=CCCC(=O)OC(COP(OCCN)(O)=O)COC(=O)CCC=CCCCCCCCCCCC)CCCC INCHI: InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h25-28,37H,3-24,29-36,40H2,1-2H3,(H,43,44)/b27-25-,28-26- INCHIKEY: InChIKey=METKIMKYRPQLGS-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C39H74NO8P RETENTIONTIME: 19.06 IONMODE: Negative Links: MassBank UT001366; Comment: PrecursorMz=714.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 253.13 697 254.09 10 272.57 10 278.83 9 281.13 999 282.3 67 431.65 13 432.99 26 450.08 145 450.81 6 460.24 21 478.11 122 479.13 36 670.53 8 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 736.49 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(CCC=CCCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C41H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,27-30,39H,3-12,14,16-17,20-21,23,25-26,31-38,42H2,1-2H3,(H,45,46)/b15-13-,19-18-,24-22-,29-27-,30-28- INCHIKEY: InChIKey=METKIMKYRPQLGS-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C41H72NO8P RETENTIONTIME: 12.55 IONMODE: Negative Links: MassBank UT001367; Comment: PrecursorMz=736.49, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 253.05 232 254.24 64 259.02 172 260.4 30 281.14 61 285.22 22 295.2 12 303.07 999 303.96 185 432.71 14 450.21 85 450.93 37 474.41 62 499.95 13 502.8 11 654.2 16 672.91 13 678.23 26 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 760.49 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CCN)P(O)(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COC(CCC=CCCCCCCCCCCC)=O INCHI: InChI=1S/C43H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,29-32,41H,3-4,6,8-10,12,14-16,19,22-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-,21-20-,26-24-,31-29-,32-30- INCHIKEY: InChIKey=METKIMKYRPQLGS-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C43H72NO8P RETENTIONTIME: 11.21 IONMODE: Negative Links: MassBank UT001368; Comment: PrecursorMz=760.49, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 228.98 287 253.1 424 276.88 34 283.12 223 284.22 53 296.89 192 303.32 93 327.01 999 433.4 64 449.86 550 673.05 53 686.32 124 716.9 77 NAME: Phosphatidylethanolamine 17 PRECURSORMZ: 730.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCC)CCC(OCC(OC(CCC=CCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C40H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,38H,3-26,28,30-37,41H2,1-2H3,(H,44,45)/b29-27- INCHIKEY: InChIKey=METKIMKYRPQLGS-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C40H78NO8P RETENTIONTIME: 30.89 IONMODE: Negative Links: MassBank UT001369; Comment: PrecursorMz=730.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 255.09 26 255.91 13 269.09 302 270.11 36 281.16 999 282.13 444 283.16 41 284.3 17 285.04 11 295.27 5 448.07 25 452.04 11 464.22 36 465.9 159 467.31 18 478.21 15 492.98 29 553.92 15 713.39 11 716.17 11 NAME: Phosphatidylethanolamine 17 PRECURSORMZ: 752.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OP(=O)(OCCN)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC INCHI: InChI=1S/C42H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,29,31,40H,3-12,14,16-18,21-22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/b15-13-,20-19-,25-23-,31-29- INCHIKEY: InChIKey=METKIMKYRPQLGS-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C42H76NO8P RETENTIONTIME: 22.86 IONMODE: Negative Links: MassBank UT001370; Comment: PrecursorMz=752.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 21 233.2 11 259.12 173 260.04 40 269.12 330 270.13 39 303.11 999 304.14 181 305.15 8 392.17 5 402.85 8 439.27 14 447.71 29 464.18 63 465.29 52 466.18 247 467.13 55 482.96 4 499.99 15 691.22 10 694.41 10 702.07 25 NAME: Phosphatidylethanolamine 17 PRECURSORMZ: 776.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COP(OCCN)(O)=O)COC(CCCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C44H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25,27,31,33,42H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-30,32,34-41,45H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,22-21-,27-25-,33-31- INCHIKEY: InChIKey=METKIMKYRPQLGS-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C44H76NO8P RETENTIONTIME: 20.95 IONMODE: Negative Links: MassBank UT001371; Comment: PrecursorMz=776.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 35 228.99 39 230.08 6 239.34 19 249.91 6 269.17 449 270.25 68 283.09 537 284 164 284.77 17 303.25 19 309.21 6 327.1 999 328.1 343 329.1 50 330.02 12 331.21 45 332.24 21 333.26 5 400.1 6 403.02 14 404.38 27 446.83 61 448.07 41 460.22 37 464.19 222 465.25 296 466.08 271 467.02 50 499.6 9 523.6 5 524.2 7 693.31 10 701.38 8 715.44 4 716.26 12 NAME: Phosphatidylethanolamine 17 PRECURSORMZ: 750.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CCN)P(O)(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)COC(CCC=CCCCCCCCCCCCC)=O INCHI: InChI=1S/C42H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,28-31,40H,3-12,14,16-18,21-22,24,26-27,32-39,43H2,1-2H3,(H,46,47)/b15-13-,20-19-,25-23-,30-28-,31-29- INCHIKEY: InChIKey=METKIMKYRPQLGS-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C42H74NO8P RETENTIONTIME: 15.5 IONMODE: Negative Links: MassBank UT001372; Comment: PrecursorMz=750.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 259.2 191 260.08 86 267.17 690 303.09 999 438.15 87 446.25 85 451.11 99 464.01 168 499.76 108 690.72 62 700.32 52 732.3 177 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 718.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCC)CCCC(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(OCCN)(O)=O)=O INCHI: InChI=1S/C39H78NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h37H,3-36,40H2,1-2H3,(H,43,44) INCHIKEY: InChIKey=METKIMKYRPQLGS-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C39H78NO8P RETENTIONTIME: 37.63 IONMODE: Negative Links: MassBank UT001373; CAS 45321-50-4; Comment: PrecursorMz=718.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 236.93 2 255.08 999 256.1 83 283.14 402 284.19 27 419.2 2 434.1 11 452.05 17 453.19 1 461.72 4 462.34 3 463.58 2 480.09 193 481.26 11 635.77 13 636.56 4 658.59 2 677.48 1 679.92 2 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 744.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCC)CCC(OCC(OC(CCC=CCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,39H,3-27,29,31-38,42H2,1-2H3,(H,45,46)/b30-28- INCHIKEY: InChIKey=METKIMKYRPQLGS-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C41H80NO8P RETENTIONTIME: 35.37 IONMODE: Negative Links: MassBank UT001374; Comment: PrecursorMz=744.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 214.01 2 281.06 999 282.24 50 283.09 359 284.16 17 384.31 1 419.04 2 460 6 462.16 10 463.33 1 476.91 1 478.15 14 480.15 136 481.22 7 680.98 2 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 742.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCC)CCC(OCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,39H,3-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b24-22-,30-28- INCHIKEY: InChIKey=METKIMKYRPQLGS-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C41H78NO8P RETENTIONTIME: 29.2 IONMODE: Negative Links: MassBank UT001375; Comment: PrecursorMz=742.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 21 260.86 10 279.07 999 280 106 281.18 10 283.13 355 284.22 37 297.69 4 307.02 7 414.98 1 450.35 5 453.12 1 458.24 6 460.33 1 461.99 2 476.11 11 478 5 479.99 116 481.08 21 565.85 4 651.87 1 723.75 4 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 770.57 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCCCCCCCCC(OCC(COP(O)(=O)OCCN)OC(=O)CCC=CCC=CCCCCCCCCCCCC)=O INCHI: InChI=1S/C43H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h24,26,30,32,41H,3-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b26-24-,32-30- INCHIKEY: InChIKey=METKIMKYRPQLGS-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C43H82NO8P RETENTIONTIME: 36.64 IONMODE: Negative Links: MassBank UT001376; Comment: PrecursorMz=770.57, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 255.38 3 281.2 15 283.03 278 284.19 58 289.17 21 307.14 999 308.17 105 309.21 11 418.77 15 461.91 6 480.09 92 481.24 6 486.16 3 503.89 14 504.52 6 683.38 15 687.42 10 771.02 20 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 768.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCCCCCCCCC(OCC(COP(O)(=O)OCCN)OC(=O)CCC=CCC=CCC=CCCCCCCCCC)=O INCHI: InChI=1S/C43H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,30,32,41H,3-18,21-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b20-19-,26-24-,32-30- INCHIKEY: InChIKey=METKIMKYRPQLGS-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C43H80NO8P RETENTIONTIME: 30.69 IONMODE: Negative Links: MassBank UT001377; Comment: PrecursorMz=768.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 261.14 2 262.08 4 283.13 381 284.16 65 303.29 9 305.03 999 306.06 128 307.14 1 333.09 1 441.05 1 462.27 9 463.31 2 480.11 152 481.27 16 484.03 6 484.73 4 485.47 2 502.17 14 503.13 1 679.32 2 700.3 4 726.12 1 741.29 3 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 766.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCCCCCCCCC(OCC(COP(O)(=O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)=O INCHI: InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,41H,3-12,14,16-18,21-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b15-13-,20-19-,26-24-,32-30- INCHIKEY: InChIKey=METKIMKYRPQLGS-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C43H78NO8P RETENTIONTIME: 27.7 IONMODE: Negative Links: MassBank UT001378; Comment: PrecursorMz=766.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 24 219.15 1 259.19 60 260.21 2 261.01 1 283.13 541 284.11 36 285.15 2 301.1 3 303.09 999 304.19 88 375.08 1 418.75 1 462 17 463.17 7 480.11 291 481.14 33 482.13 3 482.74 2 499.99 16 500.75 4 562.41 2 716.22 25 716.92 1 768.83 2 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 800.62 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCCCCCCCCCCCCCCCCC)C(=O)OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(OCCN)(O)=O INCHI: InChI=1S/C45H88NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h32,34,43H,3-31,33,35-42,46H2,1-2H3,(H,49,50)/b34-32- INCHIKEY: InChIKey=ZBMZVLHSJCTVON-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C45H88NO8P RETENTIONTIME: 45.77 IONMODE: Negative Links: MassBank UT001379; Comment: PrecursorMz=800.62, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 25 283.15 320 284.17 52 295.35 11 309.29 68 310.06 18 311.26 130 312.3 20 337.09 999 338.16 237 375.09 5 447.58 3 462.31 25 480.12 55 481.52 10 506.43 10 516.58 6 517.36 5 520.02 13 534.33 26 638.2 12 682.68 23 712.92 26 717.32 53 719.28 10 725.72 12 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 796.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP(OCCN)(O)=O)(COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCCCCCCCCCCC INCHI: InChI=1S/C45H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h21-22,26,28,32,34,43H,3-20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b22-21-,28-26-,34-32- INCHIKEY: InChIKey=ZBMZVLHSJCTVON-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C45H84NO8P RETENTIONTIME: 38.2 IONMODE: Negative Links: MassBank UT001380; Comment: PrecursorMz=796.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 283.08 163 284.31 44 288.89 19 333.16 999 334.24 151 336.9 25 419.14 27 462.09 14 480.11 193 530.06 24 590.94 48 652.32 30 695.93 28 728.34 23 732.02 14 732.71 32 746.59 9 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 794.57 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP(OCCN)(O)=O)(COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCC=CCCCCCCCC INCHI: InChI=1S/C45H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,32,34,43H,3-16,18,20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b19-17-,22-21-,28-26-,34-32- INCHIKEY: InChIKey=ZBMZVLHSJCTVON-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C45H82NO8P RETENTIONTIME: 32.27 IONMODE: Negative Links: MassBank UT001381; Comment: PrecursorMz=794.57, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 24 245.21 1 265.29 1 283.16 452 284.22 37 287.15 50 288.2 7 311.2 1 313.24 1 329.27 5 331.13 999 332.18 143 349.88 2 462.06 4 463.24 2 480.08 222 481.03 22 510.1 13 511.44 5 527.99 12 719.3 1 720.54 3 730.84 1 744.12 1 773.88 1 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 790.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COP(OCCN)(O)=O)COC(CCCCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C45H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32- INCHIKEY: InChIKey=ZBMZVLHSJCTVON-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C45H78NO8P RETENTIONTIME: 25.13 IONMODE: Negative Links: MassBank UT001382; CAS 202647-82-3; Comment: PrecursorMz=790.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 229.02 20 230.27 3 240.85 1 246.91 2 249.16 2 253.09 2 254.83 2 268.25 2 270.51 1 283.11 999 284.16 101 309.13 5 327.01 650 328.11 92 328.72 1 419.19 3 462.15 22 463.45 1 480.14 388 481.17 41 506.23 9 523.85 14 524.94 7 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 742.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(OC(CCC=CCCCCCCCCCCCCC)=O)(COC(CCC=CCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN INCHI: InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,39H,3-26,31-38,42H2,1-2H3,(H,45,46)/b29-27-,30-28- INCHIKEY: InChIKey=ZBMZVLHSJCTVON-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C41H78NO8P RETENTIONTIME: 25.84 IONMODE: Negative Links: MassBank UT001383; Comment: PrecursorMz=742.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 252.98 2 281.11 999 282.11 53 309.05 1 404.21 1 416.94 2 460.03 14 461.12 1 478.03 108 479 6 506.14 1 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 740.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC(=O)OCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(O)(=O)OCCN)C=CCCCCCCCCCCCCC INCHI: InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,27-30,39H,3-21,23,25-26,31-38,42H2,1-2H3,(H,45,46)/b24-22-,29-27-,30-28- INCHIKEY: InChIKey=ZBMZVLHSJCTVON-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C41H76NO8P RETENTIONTIME: 19.76 IONMODE: Negative Links: MassBank UT001384; Comment: PrecursorMz=740.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 40 218.13 1 246.83 1 253.11 1 255.11 38 256.12 32 256.78 1 259.06 9 260.07 9 261.03 3 279.12 999 280.26 45 281.11 842 282.06 17 285.33 1 300.17 1 303 82 304.06 98 305.03 15 307.24 1 321.06 1 396.97 1 401.69 1 436.3 1 452.15 19 453.13 34 454.19 9 458.09 15 459.91 12 476.07 106 477.97 152 479.13 3 484.94 1 500.62 2 501.3 2 502.42 3 684.28 1 687.72 7 688.54 7 690.16 24 740.02 1 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 770.57 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCCC(=O)OC(COC(CCC=CCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)CCCCCCCCCCCCC INCHI: InChI=1S/C43H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h29-32,41H,3-28,33-40,44H2,1-2H3,(H,47,48)/b31-29-,32-30- INCHIKEY: InChIKey=ZBMZVLHSJCTVON-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C43H82NO8P RETENTIONTIME: 32.77 IONMODE: Negative Links: MassBank UT001385; Comment: PrecursorMz=770.57, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 28 281.12 411 282.18 45 283.14 8 284.18 6 291.33 1 305.17 19 306.19 18 307.22 9 309.1 999 310.13 95 310.75 1 323.28 1 335.2 1 459.87 12 462.17 1 478.18 114 479.29 5 480.2 1 481.22 2 488.14 10 489.05 1 501.91 1 503.22 1 505.99 34 507.03 16 590.42 4 608.36 2 642.02 1 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 764.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CCN)P(O)(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)COC(CCC=CCCCCCCCCCCCCC)=O INCHI: InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,29-32,41H,3-12,14,16-18,21-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b15-13-,20-19-,26-24-,31-29-,32-30- INCHIKEY: InChIKey=ZBMZVLHSJCTVON-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C43H76NO8P RETENTIONTIME: 18.61 IONMODE: Negative Links: MassBank UT001386; Comment: PrecursorMz=764.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 255.2 1 256.99 1 259.15 78 259.97 3 281.22 496 282.19 18 284.41 1 301 2 303.04 999 304.14 75 327.31 1 328.07 1 362.8 1 426.03 1 460.1 18 478.11 255 479.12 11 481.91 8 500.15 19 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 762.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CCN)P(O)(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCCC)COC(CCC=CCCCCCCCCCCCCC)=O INCHI: InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,24,26,29-32,41H,3-6,8,10-12,14,16-18,21-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b9-7-,15-13-,20-19-,26-24-,31-29-,32-30- INCHIKEY: InChIKey=ZBMZVLHSJCTVON-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C43H74NO8P RETENTIONTIME: 14.53 IONMODE: Negative Links: MassBank UT001387; Comment: PrecursorMz=762.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 255.38 92 257.14 161 258.16 117 279.09 301 281.08 942 282.37 141 301.09 999 302.32 291 303.4 158 304.26 149 323.73 48 330.4 36 453.2 47 460.05 94 476.23 206 478.12 976 479.25 208 497.89 53 499.07 73 526.39 23 679.54 39 688.18 219 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 788.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(OC(COC(CCC=CCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C45H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31-34,43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32- INCHIKEY: InChIKey=ZBMZVLHSJCTVON-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C45H76NO8P RETENTIONTIME: 16.71 IONMODE: Negative Links: MassBank UT001389; Comment: PrecursorMz=788.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 229.08 15 230.12 2 245.1 2 249.04 3 254.62 5 281.15 871 282.23 93 283.15 472 284.14 30 309.03 12 325.2 1 327.07 999 328.09 98 460.15 38 460.93 1 478.06 462 479.09 52 506.09 12 524.04 25 525.18 12 714.5 1 731.52 2 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 738.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCC=CCCC(=O)OCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(O)(=O)OCCN)CCCCCCCC INCHI: InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21-24,27-30,39H,3-20,25-26,31-38,42H2,1-2H3,(H,45,46)/b23-21-,24-22-,29-27-,30-28- INCHIKEY: InChIKey=ZBMZVLHSJCTVON-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C41H74NO8P RETENTIONTIME: 14.99 IONMODE: Negative Links: MassBank UT001390; Comment: PrecursorMz=738.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 253.39 51 279.17 999 280.28 20 303.2 47 305.1 58 454.52 22 458 14 476.08 121 501.72 25 694.46 28 718.97 25 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 762.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCC=CCC=CCCC(OCC(COP(OCCN)(O)=O)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)=O INCHI: InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,23-26,29-32,41H,3-12,14,16-18,21-22,27-28,33-40,44H2,1-2H3,(H,47,48)/b15-13-,20-19-,25-23-,26-24-,31-29-,32-30- INCHIKEY: InChIKey=ZBMZVLHSJCTVON-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C43H74NO8P RETENTIONTIME: 13.45 IONMODE: Negative Links: MassBank UT001391; Comment: PrecursorMz=762.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 259.22 110 279.2 371 280.2 97 284.31 47 303.02 999 304.24 106 326.93 21 450.82 22 453.22 17 457.85 24 476.08 336 476.97 35 502.74 14 588.55 43 679.44 41 687.98 46 701.41 20 742.77 19 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 786.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COP(O)(=O)OCCN)COC(CCC=CCC=CCCCCCCCCCC)=O INCHI: InChI=1S/C45H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25-28,31-34,43H,3-4,6,8-10,12,14-16,18,20,23-24,29-30,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,27-25-,28-26-,33-31-,34-32- INCHIKEY: InChIKey=ZBMZVLHSJCTVON-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C45H74NO8P RETENTIONTIME: 12.51 IONMODE: Negative Links: MassBank UT001392; Comment: PrecursorMz=786.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 239.24 24 255.22 13 279.03 476 279.89 55 282.99 538 284.09 100 302.98 419 303.6 24 304.31 51 326.94 999 328.1 169 375.6 13 476.24 340 477.13 113 500.33 84 506.07 43 524.14 81 704.51 28 712.11 16 767.73 123 NAME: Phosphatidylethanolamine 19 PRECURSORMZ: 804.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCC)CCCCCC(OCC(COP(OCCN)(O)=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)=O INCHI: InChI=1S/C46H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47)42-52-45(48)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,33,35,44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-32,34,36-43,47H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,23-22-,29-27-,35-33- INCHIKEY: InChIKey=ZBMZVLHSJCTVON-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C46H80NO8P RETENTIONTIME: 29.38 IONMODE: Negative Links: MassBank UT001393; Comment: PrecursorMz=804.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 25 248.66 21 283.13 402 284.19 64 297.14 999 298.07 160 303.21 73 326.94 764 328.2 82 445.83 45 476.14 70 488.2 19 494.14 691 504.03 19 657.48 30 719.82 18 722.06 16 722.77 61 725.86 14 728.16 84 729.26 419 730.1 586 740.82 26 745.09 19 785.82 19 798.66 19 NAME: Phosphatidylethanolamine 19 PRECURSORMZ: 802.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCCCCCCCCCCCCCC)C(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C46H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47)42-52-45(48)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,32-35,44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-31,36-43,47H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,23-22-,29-27-,34-32-,35-33- INCHIKEY: InChIKey=AQHHHDLHHXJYJD-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C46H78NO8P RETENTIONTIME: 19.65 IONMODE: Negative Links: MassBank UT001394; Comment: PrecursorMz=802.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 24 281.08 50 282.08 12 283.08 361 284.25 85 285.19 28 295.1 736 296.21 118 305.08 10 309.21 80 310.13 17 311.04 40 327.05 696 327.94 192 492.05 543 492.9 43 505.91 11 539.23 31 714.2 24 715.15 33 727.11 22 740.99 13 742.07 999 743.01 41 769.86 15 NAME: Phosphatidylethanolamine 20 PRECURSORMZ: 812.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(OC(COC(=O)CCC=CCC=CCC=CCCCCCCCCC)COP(O)(=O)OCCN)=O)CC=CCC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C47H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,27-30,33-36,45H,3-4,6,8-10,12,14-16,18,21,25-26,31-32,37-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- INCHIKEY: InChIKey=AQHHHDLHHXJYJD-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C47H76NO8P RETENTIONTIME: 13.64 IONMODE: Negative Links: MassBank UT001395; Comment: PrecursorMz=812.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 283.25 509 283.98 68 305.08 428 306.09 30 327.13 999 502 562 502.99 112 635.47 33 681.84 53 724.18 179 728.36 195 729.64 81 738.26 112 752.84 50 NAME: Phosphatidylethanolamine 20 PRECURSORMZ: 810.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCC=CCCCCCC)=CCC=CCCC(OCC(OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C47H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27-30,33-36,45H,3-4,6,8-10,12,15,18,21,25-26,31-32,37-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,16-14-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- INCHIKEY: InChIKey=AQHHHDLHHXJYJD-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C47H74NO8P RETENTIONTIME: 10.75 IONMODE: Negative Links: MassBank UT001396; Comment: PrecursorMz=810.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 259.09 65 283.19 213 284.15 45 303.01 999 304.2 285 327.07 652 328.12 125 482.94 29 500.1 227 500.98 67 506.35 38 524.08 295 525.06 87 723 37 724.03 130 760.09 127 791.69 26 793.56 22 NAME: Phosphatidylethanolamine 22 PRECURSORMZ: 800.62 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC)CCCC=CCCC(=O)OC(COC(CCCCCCCCCCCCCCCCCCCCC)=O)COP(OCCN)(O)=O INCHI: InChI=1S/C45H88NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h32,34,43H,3-31,33,35-42,46H2,1-2H3,(H,49,50)/b34-32- INCHIKEY: InChIKey=AQHHHDLHHXJYJD-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C45H88NO8P RETENTIONTIME: 46.78 IONMODE: Negative Links: MassBank UT001397; Comment: PrecursorMz=800.62, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 25 281.09 999 282.23 186 283.28 12 309.13 3 339.25 458 340.35 57 405.18 6 453.92 8 459.96 14 477.93 10 479.17 11 508.84 7 517.79 5 535.98 152 536.59 3 537.21 38 682.23 17 693.83 9 710.11 19 710.98 11 713.52 20 714.62 5 717.3 4 718.26 33 729.18 18 NAME: Phosphatidylethanolamine 22 PRECURSORMZ: 814.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(OC(COC(CCC=CCC=CCC=CCC=CCCCCCCCC)=O)COP(O)(=O)OCCN)=O)CC=CCC=CCC=CCC=CCCCCCC INCHI: InChI=1S/C47H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h14,16-17,19-20,22-24,27-30,33-36,45H,3-13,15,18,21,25-26,31-32,37-44,48H2,1-2H3,(H,51,52)/b16-14-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- INCHIKEY: InChIKey=AQHHHDLHHXJYJD-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C47H78NO8P RETENTIONTIME: 16.04 IONMODE: Negative Links: MassBank UT001398; Comment: PrecursorMz=814.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 259.43 51 303.04 999 303.98 142 331.15 418 332 156 481.87 24 500.2 97 528.2 360 529 97 731.99 15 739.94 560 740.79 53 747.04 15 NAME: Phosphatidylethanolamine 22 PRECURSORMZ: 838.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(C(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)C(COP(OCCN)(O)=O)COC(CCC=CCC=CCC=CCC=CCCCCCCCC)=O INCHI: InChI=1S/C49H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,23-26,29-32,35-38,47H,3-5,7,9-11,13,15-16,21-22,27-28,33-34,39-46,50H2,1-2H3,(H,53,54)/b8-6-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- INCHIKEY: InChIKey=AQHHHDLHHXJYJD-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C49H78NO8P RETENTIONTIME: 14.92 IONMODE: Negative Links: MassBank UT001399; Comment: PrecursorMz=838.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 249.07 9 250.13 28 255.03 5 283.09 552 284.08 29 287.04 26 300.98 7 327.04 999 328.08 72 329.17 3 331.16 738 332.18 81 355 11 467.18 11 506.24 15 510.19 36 523.9 68 528.02 694 529.16 69 764.13 399 764.79 6 781.06 8 NAME: Phosphatidylethanolamine 22 PRECURSORMZ: 836.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(C(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)C(COP(OCCN)(O)=O)COC(CCC=CCC=CCC=CCC=CCC=CCCCCC)=O INCHI: InChI=1S/C49H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,29-32,35-38,47H,3-5,7,9-10,15-16,21-22,27-28,33-34,39-46,50H2,1-2H3,(H,53,54)/b8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- INCHIKEY: InChIKey=AQHHHDLHHXJYJD-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C49H76NO8P RETENTIONTIME: 11.2 IONMODE: Negative Links: MassBank UT001400; CAS 87879-48-9; Comment: PrecursorMz=836.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 283.13 471 284 31 285.17 97 312.22 26 327.12 648 328.16 114 329.13 999 505.97 45 525.65 202 526.28 279 527.25 131 616.36 50 731.74 98 749.52 75 762.03 780 762.69 99 816.84 31 NAME: Phosphatidylethanolamine 22 PRECURSORMZ: 834.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(C(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)C(COP(OCCN)(O)=O)COC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O INCHI: InChI=1S/C49H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,47H,3-4,9-10,15-16,21-22,27-28,33-34,39-46,50H2,1-2H3,(H,53,54)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- INCHIKEY: InChIKey=AQHHHDLHHXJYJD-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C49H74NO8P RETENTIONTIME: 10.02 IONMODE: Negative Links: MassBank UT001401; CAS 87879-53-6; Comment: PrecursorMz=834.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 283.07 514 284.09 70 309.29 8 327.05 999 328.01 78 437.1 8 506.28 59 524.06 333 524.98 49 581.79 12 629.6 23 747.25 27 760.33 201 784.11 18 NAME: Phosphatidylethanolamine 22 PRECURSORMZ: 862.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(COC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCCCC)=O)OP(O)(=O)OCCN INCHI: InChI=1S/C51H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-51(54)60-49(48-59-61(55,56)58-46-45-52)47-57-50(53)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h6,8-9,11-12,14-15,17-18,20-21,23,25-28,31-34,37-40,49H,3-5,7,10,13,16,19,22,24,29-30,35-36,41-48,52H2,1-2H3,(H,55,56)/b8-6-,11-9-,14-12-,17-15-,20-18-,23-21-,27-25-,28-26-,33-31-,34-32-,39-37-,40-38- INCHIKEY: InChIKey=AQHHHDLHHXJYJD-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C51H78NO8P RETENTIONTIME: 12.69 IONMODE: Negative Links: MassBank UT001402; Comment: PrecursorMz=862.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 283.04 355 284.29 41 310.97 57 327.24 999 328.13 79 355.17 260 356.28 78 505.89 23 551.96 403 553.38 29 656.47 32 788.27 111 804.26 143 844.05 57 NAME: Phosphatidylethanolamine 24 PRECURSORMZ: 866.57 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C=CCC=CCCC(=O)OCC(COP(O)(=O)OCCN)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)C=CCC=CCCCCCCCCCC INCHI: InChI=1S/C51H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-50(53)57-47-49(48-59-61(55,56)58-46-45-52)60-51(54)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-21,23,25-28,31-34,37-40,49H,3-5,7,9-11,13,15-17,19,22,24,29-30,35-36,41-48,52H2,1-2H3,(H,55,56)/b8-6-,14-12-,20-18-,23-21-,27-26-,28-25-,33-31-,34-32-,39-37-,40-38- INCHIKEY: InChIKey=AQHHHDLHHXJYJD-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C51H82NO8P RETENTIONTIME: 19.64 IONMODE: Negative Links: MassBank UT001403; Comment: PrecursorMz=866.57, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 249.03 20 283.11 386 303.6 40 327.01 879 341.01 68 357.12 14 359.12 999 359.93 18 401.18 21 523.76 79 538.39 34 544.06 40 556.14 762 600.4 24 708.08 16 792.18 453 806.49 71 823.17 14 832.21 30 848.04 68 NAME: Phosphatidylethanolamine alkenyl 16 PRECURSORMZ: 730.57 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCC(=O)OC(COP(O)(=O)OCCN)COC=CCCCCCCCCCCCCCC)CCCCCC INCHI: InChI=1S/C41H82NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h33,36,40H,3-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b36-33+ INCHIKEY: InChIKey=AQHHHDLHHXJYJD-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C41H82NO7P RETENTIONTIME: 45.7 IONMODE: Negative Links: MassBank UT001404; CAS 134490-43-0; Comment: PrecursorMz=730.57, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 25 282.23 5 283.27 29 284.3 3 294.21 6 311.15 999 312.19 89 375.23 9 380.95 2 401.82 2 410.21 3 418.06 18 419.1 10 421.07 2 436.14 177 437.32 21 464.42 5 566.62 4 567.6 2 624.39 4 646.73 7 647.56 4 648.63 8 656.41 7 669.92 5 694.12 2 NAME: Phosphatidylethanolamine alkenyl 16 PRECURSORMZ: 726.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=COCC(OC(CCC=CCC=CCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)CCCCCCCCCCCCCC INCHI: InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h22,24,28,30,33,36,40H,3-21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b24-22-,30-28-,36-33+ INCHIKEY: InChIKey=AQHHHDLHHXJYJD-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C41H78NO7P RETENTIONTIME: 31.15 IONMODE: Negative Links: MassBank UT001405; Comment: PrecursorMz=726.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 24 255.19 21 256.14 2 279.12 2 281.15 440 282.13 48 307.13 999 308.15 139 309.2 6 375.38 2 376.07 2 401.13 3 402.45 4 418.17 38 419.47 2 421.22 2 433.91 5 436.04 118 437.09 32 444.4 13 462.21 71 463.13 27 470.26 3 628.16 4 642.78 3 NAME: Phosphatidylethanolamine alkenyl 16 PRECURSORMZ: 724.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC)=CCC=CCC=CCCC(OC(COP(O)(=O)OCCN)COC=CCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h19-20,22,24,28,30,33,36,40H,3-18,21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b20-19-,24-22-,30-28-,36-33+ INCHIKEY: InChIKey=AQHHHDLHHXJYJD-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C41H76NO7P RETENTIONTIME: 26.06 IONMODE: Negative Links: MassBank UT001406; Comment: PrecursorMz=724.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 233.21 2 238.72 1 255.22 2 258.9 3 261.96 2 270.14 3 279.08 4 281.17 8 287.07 7 288.59 1 303.21 4 305.11 999 306.1 113 375.03 2 418.22 49 419.21 9 419.9 4 436.09 203 437.23 16 460.34 3 462.19 2 485.1 2 634.46 3 NAME: Phosphatidylethanolamine alkenyl 16 PRECURSORMZ: 722.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COP(O)(=O)OCCN)COC=CCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C41H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h13,15,19-20,22,24,28,30,33,36,40H,3-12,14,16-18,21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b15-13-,20-19-,24-22-,30-28-,36-33+ INCHIKEY: InChIKey=AQHHHDLHHXJYJD-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C41H74NO7P RETENTIONTIME: 22.45 IONMODE: Negative Links: MassBank UT001407; Comment: PrecursorMz=722.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 28 205.09 2 230.94 1 247.19 1 255.11 5 256.48 2 259.16 82 259.95 1 285.2 4 301.45 1 303.03 999 304.07 26 306.85 1 375.13 4 381.75 1 391.25 2 392.09 1 418.14 59 419.23 2 432.64 1 436.18 392 437.22 9 437.84 1 481.88 3 483.23 1 484.31 1 492.85 2 553.01 1 641.21 1 NAME: Phosphatidylethanolamine alkenyl 16 PRECURSORMZ: 720.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=COCC(OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O)COP(O)(=O)OCCN)CCCCCCCCCCCCCC INCHI: InChI=1S/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,22,24,28,30,33,36,40H,3-6,8,10-12,14,16-18,21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b9-7-,15-13-,20-19-,24-22-,30-28-,36-33+ INCHIKEY: InChIKey=IUBSYMUCCVWXPE-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C41H72NO7P RETENTIONTIME: 17.93 IONMODE: Negative Links: MassBank UT001408; Comment: PrecursorMz=720.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 255.33 143 257.09 272 257.92 44 301.09 999 302.37 194 303.02 15 391.08 40 419.1 26 436.26 419 437.09 84 490.87 33 NAME: Phosphatidylethanolamine alkenyl 16 PRECURSORMZ: 750.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCCCCCCCC INCHI: InChI=1S/C43H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h17,19,21-22,24,26,30,32,35,38,42H,3-16,18,20,23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b19-17-,22-21-,26-24-,32-30-,38-35+ INCHIKEY: InChIKey=IUBSYMUCCVWXPE-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C43H78NO7P RETENTIONTIME: 27.43 IONMODE: Negative Links: MassBank UT001410; Comment: PrecursorMz=750.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 233.06 4 239.2 3 259.41 1 287.24 46 288.12 4 296.27 1 305.15 10 313.19 5 313.85 2 315.48 1 329.12 4 331.11 999 332.18 65 375.05 1 418.11 48 419.13 4 436.07 290 437.24 21 462.04 6 NAME: Phosphatidylethanolamine alkenyl 16 PRECURSORMZ: 746.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C43H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24,26,30,32,35,38,42H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b7-5-,13-11-,19-17-,22-21-,26-24-,32-30-,38-35+ INCHIKEY: InChIKey=IUBSYMUCCVWXPE-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C43H74NO7P RETENTIONTIME: 20.42 IONMODE: Negative Links: MassBank UT001411; CAS 139406-72-7; Comment: PrecursorMz=746.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 30 227.09 2 229.03 13 231.34 1 235.17 1 248.95 6 255.1 47 256.98 7 259.2 1 281.18 127 283.14 553 284.16 44 284.92 3 291.08 3 309.18 3 327 999 327.98 56 346.62 2 375.01 8 390.95 16 416.72 2 418.2 126 419.13 8 436.12 720 437.24 24 438.12 2 465.09 7 483.12 20 491.09 4 506.02 1 509.11 5 NAME: Phosphatidylethanolamine alkenyl 16 PRECURSORMZ: 778.57 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCC)OC(CCC=CCC=CCC=CCC=CCCCCCCCCCC)=O INCHI: InChI=1S/C45H82NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h20-21,23-24,26,28,32,34,37,40,44H,3-19,22,25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b21-20-,24-23-,28-26-,34-32-,40-37+ INCHIKEY: InChIKey=IUBSYMUCCVWXPE-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C45H82NO7P RETENTIONTIME: 33.57 IONMODE: Negative Links: MassBank UT001412; Comment: PrecursorMz=778.57, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 28 230.98 5 232.08 4 285.14 19 286.18 24 315.25 6 329.05 159 330.14 68 331.07 9 332.43 3 341.46 2 359.09 999 360.15 192 360.76 3 403.23 3 418.33 30 419.11 3 436.12 201 437.14 15 447.21 13 464.21 19 465.22 32 466.19 84 468.11 2 548.89 4 703.6 35 704.24 144 714.03 2 719.01 6 NAME: Phosphatidylethanolamine alkenyl 17 PRECURSORMZ: 736.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC INCHI: InChI=1S/C42H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43)39-47-37-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,29,31,34,37,41H,3-12,14,16-18,21-22,24,26-28,30,32-33,35-36,38-40,43H2,1-2H3,(H,45,46)/b15-13-,20-19-,25-23-,31-29-,37-34+ INCHIKEY: InChIKey=IUBSYMUCCVWXPE-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C42H76NO7P RETENTIONTIME: 26.74 IONMODE: Negative Links: MassBank UT001413; Comment: PrecursorMz=736.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 259.17 60 260.1 13 303.06 999 304.02 108 419.19 6 432.49 45 450.08 352 451.17 98 497.83 12 NAME: Phosphatidylethanolamine alkenyl 17 PRECURSORMZ: 764.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCCC)OC(CCC=CCC=CCC=CCC=CCCCCCCCC)=O INCHI: InChI=1S/C44H80NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45)41-49-39-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h17,19,21-22,25,27,31,33,36,39,43H,3-16,18,20,23-24,26,28-30,32,34-35,37-38,40-42,45H2,1-2H3,(H,47,48)/b19-17-,22-21-,27-25-,33-31-,39-36+ INCHIKEY: InChIKey=IUBSYMUCCVWXPE-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C44H80NO7P RETENTIONTIME: 31.45 IONMODE: Negative Links: MassBank UT001414; Comment: PrecursorMz=764.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 287.22 37 313.34 21 329.1 4 331.04 999 332.17 90 390.53 12 432.18 52 433.21 33 450.17 225 451.1 47 476.52 6 497.72 17 558.46 16 587.62 9 677.95 8 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 702.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(OCC(OC(CCCCCCCCCCCCCCC)=O)COC=CCCCCCCCCCCCCCCCC)(O)=O INCHI: InChI=1S/C39H78NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40)47-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h31,34,38H,3-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b34-31+ INCHIKEY: InChIKey=IUBSYMUCCVWXPE-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C39H78NO7P RETENTIONTIME: 41.82 IONMODE: Negative Links: MassBank UT001415; CAS 134331-98-9; Comment: PrecursorMz=702.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 24 255.06 999 256.05 50 267.12 8 268.2 2 274.78 2 281.4 2 283.11 6 391.05 2 402.84 6 403.51 2 417.31 1 419.15 1 420.3 2 435.13 2 436.23 4 436.91 1 438.24 1 444.92 3 446.13 76 446.98 6 464.11 184 465.16 12 472.22 2 658.7 2 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 728.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC=COCC(OC(CCC=CCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)CCCCCCCCCCCCC INCHI: InChI=1S/C41H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33,36,40H,3-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b30-28-,36-33+ INCHIKEY: InChIKey=IUBSYMUCCVWXPE-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C41H80NO7P RETENTIONTIME: 39.58 IONMODE: Negative Links: MassBank UT001416; Comment: PrecursorMz=728.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 255.37 1 264.28 1 267.19 3 281.06 999 282.11 53 283.14 1 309.32 2 403.11 3 404.35 2 436.16 1 446.24 28 447.08 3 460.03 1 462.4 1 464.16 191 465.33 14 505.31 1 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 726.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC=COCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(O)(=O)OCCN)CCCCCCCCCCCCC INCHI: InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,33,36,40H,3-21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b24-22-,30-28-,36-33+ INCHIKEY: InChIKey=IUBSYMUCCVWXPE-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C41H78NO7P RETENTIONTIME: 32.86 IONMODE: Negative Links: MassBank UT001417; Comment: PrecursorMz=726.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 233.4 2 255.14 4 279.07 999 280.16 83 281.21 77 282.29 6 307.21 58 375.25 2 403.3 5 418.24 8 436.11 9 444.13 4 446.28 35 447.38 5 462 10 464.25 157 465.22 21 664.33 3 666.04 4 681.6 4 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 758.61 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCC(OC(COC=CCCCCCCCCCCCCCCCC)COP(OCCN)(O)=O)=O)CCCCCCCCC INCHI: InChI=1S/C43H86NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h35,38,42H,3-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b38-35+ INCHIKEY: InChIKey=IUBSYMUCCVWXPE-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C43H86NO7P RETENTIONTIME: 50.3 IONMODE: Negative Links: MassBank UT001418; CAS 134533-80-5; Comment: PrecursorMz=758.61, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 267.2 8 284.11 3 309.31 4 311.1 999 312.17 153 339.15 63 340.27 28 403.14 13 436.18 9 446.28 39 447.22 5 453.81 2 464.14 227 465.14 26 489.86 4 618.08 2 657.36 2 701.18 5 739.94 7 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 754.58 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCCCCCCCCCCCC INCHI: InChI=1S/C43H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h24,26,30,32,35,38,42H,3-23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b26-24-,32-30-,38-35+ INCHIKEY: InChIKey=IUBSYMUCCVWXPE-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C43H82NO7P RETENTIONTIME: 40.07 IONMODE: Negative Links: MassBank UT001419; Comment: PrecursorMz=754.58, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 281.2 1 289.45 2 307.1 999 308.13 118 309.16 24 310.35 5 326.63 2 335.23 7 403.24 3 443.97 5 446.14 34 446.83 3 462.42 4 464.1 200 465.21 29 473.42 1 491.12 2 550.65 1 672.42 6 673.09 3 710.57 3 733.44 3 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 752.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCCCCCCCCC INCHI: InChI=1S/C43H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h19,21,24,26,30,32,35,38,42H,3-18,20,22-23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b21-19-,26-24-,32-30-,38-35+ INCHIKEY: InChIKey=IUBSYMUCCVWXPE-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C43H80NO7P RETENTIONTIME: 34.49 IONMODE: Negative Links: MassBank UT001420; Comment: PrecursorMz=752.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 25 259.05 1 260.91 1 262.04 3 267.33 1 268.34 2 282.95 2 286.95 6 288.18 2 303.01 6 305.12 999 306.16 90 307.33 2 309.38 1 333.21 5 403.19 1 419.03 2 446.35 37 447.3 3 464.13 212 465.22 28 482.18 1 484.22 2 484.99 1 513.06 1 735.72 1 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 750.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC INCHI: InChI=1S/C43H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,24,26,30,32,35,38,42H,3-12,14,16-18,20,22-23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b15-13-,21-19-,26-24-,32-30-,38-35+ INCHIKEY: InChIKey=IUBSYMUCCVWXPE-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C43H78NO7P RETENTIONTIME: 30.85 IONMODE: Negative Links: MassBank UT001421; Comment: PrecursorMz=750.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 224.93 1 259.16 86 260.08 4 267.27 2 283.15 1 284.73 5 285.34 3 286.18 2 303.01 999 304.09 43 305.32 1 403.33 3 418.89 1 446.25 61 447.21 7 464.17 424 465.22 27 481.91 2 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 748.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCC INCHI: InChI=1S/C43H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h7,9,13,15,19,21,24,26,30,32,35,38,42H,3-6,8,10-12,14,16-18,20,22-23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b9-7-,15-13-,21-19-,26-24-,32-30-,38-35+ INCHIKEY: InChIKey=IUBSYMUCCVWXPE-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C43H76NO7P RETENTIONTIME: 25.94 IONMODE: Negative Links: MassBank UT001422; Comment: PrecursorMz=748.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 256.99 355 258.14 49 285.39 23 301.09 999 302.13 156 302.83 120 304.25 26 329.24 122 419.92 19 438 22 446.07 44 462.38 17 464.22 919 465.25 144 727.27 40 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 784.62 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCC)CCCCC=COCC(COP(OCCN)(O)=O)OC(CCC=CCCCCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C45H88NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h32,34,37,40,44H,3-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b34-32-,40-37+ INCHIKEY: InChIKey=SEEPANYCNGTZFQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H88NO7P RETENTIONTIME: 47.35 IONMODE: Negative Links: MassBank UT001423; Comment: PrecursorMz=784.62, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 35 255.07 5 267.05 2 268.16 1 309.12 27 311.08 55 312.12 13 323.15 1 337.19 999 338.16 165 365.25 48 366.14 7 403.01 4 403.91 2 418.33 2 420.12 1 434.7 1 436.31 6 446.16 26 447.17 5 464.17 137 465.26 21 472.03 4 490.2 11 492.1 4 546.25 2 555.7 1 567.27 1 588.73 2 604.55 1 630.58 1 708.44 1 741.53 3 742.46 1 761.53 2 766.02 1 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 780.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCC)CCCCC=COCC(COP(OCCN)(O)=O)OC(CCC=CCC=CCC=CCCCCCCCCCCC)=O INCHI: InChI=1S/C45H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h22-23,26,28,32,34,37,40,44H,3-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b23-22-,28-26-,34-32-,40-37+ INCHIKEY: InChIKey=SEEPANYCNGTZFQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H84NO7P RETENTIONTIME: 41.33 IONMODE: Negative Links: MassBank UT001424; Comment: PrecursorMz=780.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 256.14 10 267.02 28 297.1 7 305.11 8 315.31 10 331.18 11 333.25 999 334.26 134 404.28 10 445.98 10 464.11 151 465.19 49 492.5 5 555.33 14 595.57 14 615.62 6 621.76 5 699.39 5 720.63 11 754.77 6 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 778.57 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCC)CCCCC=COCC(COP(OCCN)(O)=O)OC(CCC=CCC=CCC=CCC=CCCCCCCCC)=O INCHI: InChI=1S/C45H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19,22-23,26,28,32,34,37,40,44H,3-16,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b19-17-,23-22-,28-26-,34-32-,40-37+ INCHIKEY: InChIKey=SEEPANYCNGTZFQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H82NO7P RETENTIONTIME: 36.02 IONMODE: Negative Links: MassBank UT001425; Comment: PrecursorMz=778.57, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 25 230.82 1 233.17 4 245.21 1 247.33 1 260.16 1 265.13 1 267.31 1 268.17 1 275.11 1 287.15 50 288.04 3 313.25 1 329.12 4 331.13 999 332.16 107 342.63 1 350.31 1 403.21 6 446.14 48 447.26 7 464.14 332 465.27 32 509.8 2 510.59 1 704.39 1 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 774.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCC)CCCCC=COCC(COP(OCCN)(O)=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O INCHI: InChI=1S/C45H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,37,40,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32-,40-37+ INCHIKEY: InChIKey=SEEPANYCNGTZFQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H78NO7P RETENTIONTIME: 28.7 IONMODE: Negative Links: MassBank UT001426; CAS 139367-62-7; Comment: PrecursorMz=774.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 28 219.26 1 229.2 24 229.82 3 240.92 3 249.1 9 250.28 3 257.2 1 268.02 5 280.96 5 283.12 471 284.14 38 307.59 2 308.95 20 310.04 1 327.04 999 328.09 87 403.16 13 419.16 3 446.17 114 447.18 15 462.74 2 464.15 923 465.17 113 506.09 1 511.17 4 613.86 2 687.22 4 688.04 2 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 806.6 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCCC)C=COCC(OC(=O)CCC=CCC=CCC=CCC=CCCCCCCCCCC)COP(OCCN)(O)=O INCHI: InChI=1S/C47H86NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h21-22,24-25,28,30,34,36,39,42,46H,3-20,23,26-27,29,31-33,35,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b22-21-,25-24-,30-28-,36-34-,42-39+ INCHIKEY: InChIKey=SEEPANYCNGTZFQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H86NO7P RETENTIONTIME: 42.3 IONMODE: Negative Links: MassBank UT001427; Comment: PrecursorMz=806.6, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 25 255.18 2 260.94 1 267.28 4 272.96 2 287.26 6 315.53 5 316.15 3 342.23 4 359.14 999 360.19 162 405.04 1 446.25 53 447.22 6 464.17 179 465.26 33 494.31 3 500.86 5 518.23 4 594.61 2 717.86 3 719.77 1 732.28 784 746.12 1 746.99 1 763.04 3 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 804.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCCC)C=COCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCCCC)COP(OCCN)(O)=O INCHI: InChI=1S/C47H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h15,17,21-22,24-25,28,30,34,36,39,42,46H,3-14,16,18-20,23,26-27,29,31-33,35,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b17-15-,22-21-,25-24-,30-28-,36-34-,42-39+ INCHIKEY: InChIKey=SEEPANYCNGTZFQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H84NO7P RETENTIONTIME: 37.97 IONMODE: Negative Links: MassBank UT001428; Comment: PrecursorMz=804.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 34 233.36 3 258.82 5 267 8 283.18 41 284.19 17 285 4 309.37 8 313.06 101 314.28 5 321.36 10 327.09 54 328.24 19 328.91 8 357.12 999 358.17 92 375.07 12 403.27 28 419.16 7 421.22 4 446.11 28 447.12 6 464.19 322 465.2 35 474.36 15 476.21 12 492.65 34 493.46 37 494.4 5 677.96 14 680.51 3 723.01 7 728.19 4 728.97 6 744.59 6 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 802.57 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCCC)C=COCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCCCC)COP(OCCN)(O)=O INCHI: InChI=1S/C47H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h9,11,15,17,21-22,24-25,28,30,34,36,39,42,46H,3-8,10,12-14,16,18-20,23,26-27,29,31-33,35,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b11-9-,17-15-,22-21-,25-24-,30-28-,36-34-,42-39+ INCHIKEY: InChIKey=SEEPANYCNGTZFQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H82NO7P RETENTIONTIME: 33.04 IONMODE: Negative Links: MassBank UT001429; Comment: PrecursorMz=802.57, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 231.09 9 256.99 27 277.19 11 299.04 4 308.81 9 311.17 169 312.23 47 355.11 999 356.15 157 403.32 21 446.23 88 447.44 3 464.17 521 465.12 106 525.7 9 700.75 6 702.35 8 704.31 3 714.25 8 726.26 18 741.96 67 784.21 8 801.73 4 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 726.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(OP(OCC(COC=CCC=CCCCCCCCCCCCCC)OC(CCC=CCCCCCCCCCCCCC)=O)(O)=O)CN INCHI: InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,33,36,40H,3-26,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b29-27-,30-28-,36-33+ INCHIKEY: InChIKey=SEEPANYCNGTZFQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H78NO7P RETENTIONTIME: 28.97 IONMODE: Negative Links: MassBank UT001430; Comment: PrecursorMz=726.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 281.11 999 282.06 37 282.67 1 309.55 1 401.27 6 402.42 1 434.12 2 444.1 39 445.21 3 460.93 1 462.14 207 463.16 7 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 754.57 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(OCC(COC=CCC=CCCCCCCCCCCCCC)OC(=O)CCC=CCCCCCCCCCCCCCCC)(O)=O INCHI: InChI=1S/C43H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h29-32,35,38,42H,3-28,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b31-29-,32-30-,38-35+ INCHIKEY: InChIKey=SEEPANYCNGTZFQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H82NO7P RETENTIONTIME: 36.24 IONMODE: Negative Links: MassBank UT001431; Comment: PrecursorMz=754.57, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 265.32 2 281.14 15 282.1 1 304.95 1 306.21 1 309.14 999 310.24 64 323.37 1 401.14 5 421.14 1 444.24 41 445.19 4 462.11 167 463.02 14 463.62 1 472.37 1 476.34 1 490.11 3 491.15 1 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 748.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(OCC(OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)COC=CCC=CCCCCCCCCCCCCC)(O)=O INCHI: InChI=1S/C43H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,24,26,29-32,35,38,42H,3-12,14,16-18,20,22-23,25,27-28,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b15-13-,21-19-,26-24-,31-29-,32-30-,38-35+ INCHIKEY: InChIKey=SEEPANYCNGTZFQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H76NO7P RETENTIONTIME: 21.55 IONMODE: Negative Links: MassBank UT001432; Comment: PrecursorMz=748.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 27 233.19 1 255.01 1 259.07 88 260.45 3 265.23 1 267.28 1 281.27 1 282.96 2 285.08 7 286.24 1 300.93 5 303.04 999 304.06 28 327.13 1 328.23 3 401.09 7 402.14 1 418.88 1 419.49 2 437.2 2 444.17 62 462.08 422 463.04 14 463.77 1 482.1 1 552.74 1 665.95 2 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 780.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(OCC(COC=CCC=CCCCCCCCCCCCCC)OC(CCC=CCC=CCCCCCCCCCCCCCC)=O)(O)=O INCHI: InChI=1S/C45H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h26,28,31-34,37,40,44H,3-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b28-26-,33-31-,34-32-,40-37+ INCHIKEY: InChIKey=SEEPANYCNGTZFQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H84NO7P RETENTIONTIME: 36.92 IONMODE: Negative Links: MassBank UT001434; Comment: PrecursorMz=780.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 264.97 7 286.83 4 307.06 18 309.15 47 310.17 13 331.1 24 332.15 31 333.32 20 335.11 999 336.18 148 402.13 3 419.2 3 444.33 25 445.51 6 462.02 112 463.15 44 465.35 11 466.2 6 490.23 6 618.18 6 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 776.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(C(COC=CCC=CCCCCCCCCCCCCC)COP(O)(=O)OCCN)C(=O)CCC=CCC=CCC=CCC=CCCCCCCCC INCHI: InChI=1S/C45H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19,22-23,26,28,31-34,37,40,44H,3-16,18,20-21,24-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b19-17-,23-22-,28-26-,33-31-,34-32-,40-37+ INCHIKEY: InChIKey=SEEPANYCNGTZFQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H80NO7P RETENTIONTIME: 26.43 IONMODE: Negative Links: MassBank UT001435; Comment: PrecursorMz=776.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 32 233.15 6 256.16 1 259.2 1 265.19 1 265.87 1 287.15 44 288.31 5 295.03 1 296.33 1 305.49 1 311.01 1 313.3 3 329.29 3 331.17 999 332.18 93 401.3 3 402.08 1 419.27 1 432.13 1 444.14 42 445.24 6 462.17 271 463.25 27 466.12 1 484.16 1 510.18 1 510.89 1 701.97 1 716.82 1 718.3 1 733.14 1 775.99 1 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 772.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CCCC(OC(COC=CCC=CCCCCCCCCCCCCC)COP(O)(=O)OCCN)=O)CC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C45H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,31-34,37,40,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,28-26-,33-31-,34-32-,40-37+ INCHIKEY: InChIKey=SEEPANYCNGTZFQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H76NO7P RETENTIONTIME: 19.41 IONMODE: Negative Links: MassBank UT001436; Comment: PrecursorMz=772.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 30 226.81 3 228.98 18 230.04 1 231.17 2 241.16 2 249.22 6 259.19 4 263.09 1 265.39 6 266.26 2 267.18 2 281.18 38 283.05 440 284.02 34 309.06 5 327.08 999 328.07 67 401.12 10 402.04 8 417.32 3 419.06 2 444.22 140 445.41 6 462.12 874 463.16 114 491.05 8 506.2 3 507.26 2 509.12 11 699.08 1 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 804.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC)CCCC=CCC=COCC(OC(CCC=CCC=CCC=CCC=CCCCCCCCCCC)=O)COP(OCCN)(O)=O INCHI: InChI=1S/C47H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h21-22,24-25,28,30,33-36,39,42,46H,3-20,23,26-27,29,31-32,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b22-21-,25-24-,30-28-,35-33-,36-34-,42-39+ INCHIKEY: InChIKey=SEEPANYCNGTZFQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H84NO7P RETENTIONTIME: 32.31 IONMODE: Negative Links: MassBank UT001437; Comment: PrecursorMz=804.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 25 261.3 4 281.14 4 314.96 11 341.17 5 357.06 11 359.17 999 360.08 158 361.06 5 401.28 11 407.76 9 444.23 20 445.21 11 462.16 164 463.24 11 539.45 4 680.75 10 729.76 12 730.38 105 741.98 8 744.18 4 745.89 2 772.15 4 785.78 4 803.86 4 805.11 7 NAME: Phosphatidylethanolamine alkenyl 19 PRECURSORMZ: 764.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCCCCC)COP(OCCN)(O)=O INCHI: InChI=1S/C44H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45)41-49-39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,25,27,31,33,36,39,43H,3-12,14,16-18,20,22-24,26,28-30,32,34-35,37-38,40-42,45H2,1-2H3,(H,47,48)/b15-13-,21-19-,27-25-,33-31-,39-36+ INCHIKEY: InChIKey=ASWVTGNCAZCNNR-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H80NO7P RETENTIONTIME: 35.23 IONMODE: Negative Links: MassBank UT001438; Comment: PrecursorMz=764.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 259.05 81 303.12 999 304.15 163 460.18 54 478.31 433 479.27 119 538.07 35 577.25 36 680.32 33 NAME: Phosphatidylethanolamine alkenyl 20 PRECURSORMZ: 802.58 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(OCCN)(O)=O)C=CCCCCCCCCCCCCCCCCCC INCHI: InChI=1S/C47H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,34,36,39,42,46H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,24-23-,30-28-,36-34-,42-39+ INCHIKEY: InChIKey=ASWVTGNCAZCNNR-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H82NO7P RETENTIONTIME: 37.87 IONMODE: Negative Links: MassBank UT001439; Comment: PrecursorMz=802.58, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 27 227.26 44 230.11 11 231.2 9 281.65 11 283.25 483 284.25 141 309.24 30 327.02 902 328.11 79 474.33 106 475.29 27 492.13 999 493.2 291 517.22 25 624.46 13 702.14 13 715.45 22 718.36 19 719.41 17 720.51 20 728 49 728.71 33 729.55 16 741.23 31 763.66 23 765.9 19 783.55 9 NAME: Phosphatidylethanolamine alkenyl 20 PRECURSORMZ: 800.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CCN)P(O)(=O)OCC(OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)COC=CCC=CCCCCCCCCCCCCCCC INCHI: InChI=1S/C47H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,33-36,39,42,46H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-32,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,24-23-,30-28-,35-33-,36-34-,42-39+ INCHIKEY: InChIKey=ASWVTGNCAZCNNR-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H80NO7P RETENTIONTIME: 26.34 IONMODE: Negative Links: MassBank UT001440; Comment: PrecursorMz=800.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 27 255.03 25 256.19 38 281.07 16 282.61 112 283.24 394 284.19 83 309.09 63 327.08 999 328.19 160 428.99 16 430.78 18 472.16 40 490.18 806 491.24 122 509.4 19 699.07 48 712.95 71 714.28 45 716.14 40 717.5 130 718.28 145 736.67 10 738.99 9 742.16 103 743.26 33 784.22 21 785.37 9 NAME: Phosphatidylethanolamine alkyl 16 PRECURSORMZ: 702.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCOCC(COP(OCCN)(O)=O)OC(CCC=CCCCCCCCCCCCCC)=O)CCCC INCHI: InChI=1S/C39H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-39(41)47-38(37-46-48(42,43)45-35-33-40)36-44-34-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h26,28,38H,3-25,27,29-37,40H2,1-2H3,(H,42,43)/b28-26- INCHIKEY: InChIKey=ASWVTGNCAZCNNR-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C39H78NO7P RETENTIONTIME: 33.01 IONMODE: Negative Links: MassBank UT001441; Comment: PrecursorMz=702.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 253.16 6 254.21 3 255.18 17 256.23 1 281.07 999 282.09 149 283 7 284.37 8 377.1 2 419.25 6 420.28 32 438.16 230 439.2 43 446.24 2 463.86 5 619.37 3 NAME: Phosphatidylethanolamine alkyl 16 PRECURSORMZ: 732.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCC(=O)OC(COP(O)(=O)OCCN)COCCCCCCCCCCCCCCCC)CCCCCC INCHI: InChI=1S/C41H84NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h40H,3-39,42H2,1-2H3,(H,44,45) INCHIKEY: InChIKey=ASWVTGNCAZCNNR-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H84NO7P RETENTIONTIME: 47 IONMODE: Negative Links: MassBank UT001442; CAS 314069-67-5; Comment: PrecursorMz=732.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 255.16 134 256.32 58 283.28 75 284.24 43 311.16 999 312.26 139 366.72 16 420.12 45 421.12 30 438.24 135 439.22 51 467.1 53 494.16 123 495.23 20 604.91 21 650.38 71 672.67 112 696.74 34 731.49 16 NAME: Phosphatidylethanolamine alkyl 16 PRECURSORMZ: 724.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(OP(O)(=O)OCCN)C(COCCCCCCCCCCCCCCCC)OC(CCC=CCC=CCC=CCC=CCCCCCC)=O INCHI: InChI=1S/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h13,15,19-20,22,24,28,30,40H,3-12,14,16-18,21,23,25-27,29,31-39,42H2,1-2H3,(H,44,45)/b15-13-,20-19-,24-22-,30-28- INCHIKEY: InChIKey=ASWVTGNCAZCNNR-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H76NO7P RETENTIONTIME: 24.76 IONMODE: Negative Links: MassBank UT001443; Comment: PrecursorMz=724.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 258.99 43 260.23 5 279.08 65 279.84 16 281.34 29 303.03 999 304.05 121 304.76 1 377.21 12 420.31 48 421.23 13 438.16 504 439.22 19 445.14 4 462.12 32 463.6 4 723.93 20 NAME: Phosphatidylethanolamine alkyl 16 PRECURSORMZ: 752.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC(=O)OC(COP(OCCN)(O)=O)COCCCCCCCCCCCCCCCC)=CCC=CCC=CCC=CCCCCCCCC INCHI: InChI=1S/C43H80NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h17,19,21-22,24,26,30,32,42H,3-16,18,20,23,25,27-29,31,33-41,44H2,1-2H3,(H,46,47)/b19-17-,22-21-,26-24-,32-30- INCHIKEY: InChIKey=ASWVTGNCAZCNNR-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H80NO7P RETENTIONTIME: 29.85 IONMODE: Negative Links: MassBank UT001444; Comment: PrecursorMz=752.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 37 225.34 2 230.92 4 233.03 10 281.15 64 281.94 8 287.23 20 288.72 4 289.32 2 307.12 999 308.15 171 309.24 66 309.95 3 312.9 2 329.4 3 331.07 846 332.16 101 377.18 9 420.2 50 421.28 10 438.04 251 439.01 37 442.05 6 444.17 34 444.93 3 460.11 10 462.14 215 463.17 25 467.32 2 470.31 2 486.96 2 488.17 15 489.16 7 633.17 3 671.22 2 707.56 2 734.07 1 751.93 4 NAME: Phosphatidylethanolamine alkyl 16 PRECURSORMZ: 748.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC(=O)OC(COP(OCCN)(O)=O)COCCCCCCCCCCCCCCCC)=CCC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C43H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24,26,30,32,42H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33-41,44H2,1-2H3,(H,46,47)/b7-5-,13-11-,19-17-,22-21-,26-24-,32-30- INCHIKEY: InChIKey=ASWVTGNCAZCNNR-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H76NO7P RETENTIONTIME: 22.12 IONMODE: Negative Links: MassBank UT001445; Comment: PrecursorMz=748.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 35 215.21 3 229.13 35 233.3 4 249.22 5 254.83 3 259.14 84 265.16 5 281.1 3 283.11 570 284.08 86 285.72 6 301.2 12 303.08 528 304.05 69 327.09 966 328.19 98 329.16 8 331.17 8 377.05 22 378.22 6 420.27 116 421.37 8 433.9 3 436.2 5 438.12 999 439.21 133 444.15 18 444.88 6 462.19 265 463.38 48 491.03 4 552.96 4 688.67 10 689.75 3 716.23 4 NAME: Phosphatidylethanolamine alkyl 18 PRECURSORMZ: 704.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(O)(=O)OCC(OC(CCCCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCCCC INCHI: InChI=1S/C39H80NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40)47-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h38H,3-37,40H2,1-2H3,(H,42,43) INCHIKEY: InChIKey=ASWVTGNCAZCNNR-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C39H80NO7P RETENTIONTIME: 43.49 IONMODE: Negative Links: MassBank UT001446; CAS 103389-32-8; Comment: PrecursorMz=704.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 255.08 999 256.02 94 283.15 58 284.14 3 311.19 8 417.26 8 420.25 5 436.31 20 438.05 8 448.19 52 449.69 5 466.21 222 467.2 59 540.19 2 605.95 5 614.38 2 621.47 4 644.07 11 668.41 14 NAME: Phosphatidylethanolamine alkyl 18 PRECURSORMZ: 730.57 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCOCC(OC(=O)CCC=CCCCCCCCCCCCCC)COP(O)(=O)OCCN)CCCCCC INCHI: InChI=1S/C41H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,40H,3-27,29,31-39,42H2,1-2H3,(H,44,45)/b30-28- INCHIKEY: InChIKey=ASWVTGNCAZCNNR-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H82NO7P RETENTIONTIME: 41.88 IONMODE: Negative Links: MassBank UT001447; Comment: PrecursorMz=730.57, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 281.1 999 282.14 136 309.04 7 310.2 3 405.13 11 438.08 4 448.15 51 449.38 2 466.18 284 467.17 51 484.61 2 659.97 2 730.48 3 NAME: Phosphatidylethanolamine alkyl 18 PRECURSORMZ: 760.62 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCC(=O)OC(COP(O)(=O)OCCN)COCCCCCCCCCCCCCCCCCC)CCCCCCCCC INCHI: InChI=1S/C43H88NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h42H,3-41,44H2,1-2H3,(H,46,47) INCHIKEY: InChIKey=ASWVTGNCAZCNNR-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H88NO7P RETENTIONTIME: 51.87 IONMODE: Negative Links: MassBank UT001448; CAS 134490-51-0 197378-72-6; Comment: PrecursorMz=760.62, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 311.21 999 312.28 221 339.15 441 372.56 14 438.52 55 448.13 26 466.24 268 467.35 23 673.79 22 700.47 135 724.42 34 740.34 13 NAME: Phosphatidylethanolamine alkyl 18 PRECURSORMZ: 758.61 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCCC)=CCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(OCCN)(O)=O INCHI: InChI=1S/C43H86NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h30,32,42H,3-29,31,33-41,44H2,1-2H3,(H,46,47)/b32-30- INCHIKEY: InChIKey=ASWVTGNCAZCNNR-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H86NO7P RETENTIONTIME: 45.15 IONMODE: Negative Links: MassBank UT001449; Comment: PrecursorMz=758.61, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 38 279.5 1 281.16 64 282.08 51 283.03 9 309.16 999 310.1 152 311.17 135 312.13 18 313.38 5 337.08 43 338.14 14 377.09 1 403.06 1 404.98 5 406.31 3 420.13 2 436.34 1 437.2 2 438.28 2 439.31 2 445.29 4 446.37 8 447.36 8 448.21 21 449.09 9 462.1 1 464.11 26 466.09 193 467.24 24 473.76 1 475.31 4 493.1 15 494.2 5 593.99 2 668.84 1 697.56 1 715.6 1 738.94 1 NAME: Phosphatidylethanolamine alkyl 18 PRECURSORMZ: 752.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC(=O)OC(COP(OCCN)(O)=O)COCCCCCCCCCCCCCCCCCC)=CCC=CCC=CCC=CCCCCCC INCHI: InChI=1S/C43H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,24,26,30,32,42H,3-12,14,16-18,20,22-23,25,27-29,31,33-41,44H2,1-2H3,(H,46,47)/b15-13-,21-19-,26-24-,32-30- INCHIKEY: InChIKey=ASWVTGNCAZCNNR-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H80NO7P RETENTIONTIME: 33.36 IONMODE: Negative Links: MassBank UT001450; Comment: PrecursorMz=752.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 259.19 93 260.36 10 285.15 7 289.65 11 303.06 999 304.14 176 304.87 12 307.09 31 308.25 4 333.17 522 334.25 101 418.44 14 419.35 6 421.29 6 436.15 169 437.24 32 448.25 60 464.41 10 465.1 6 466.18 591 467.13 92 511.87 5 692.05 8 NAME: Phosphatidylethanolamine alkyl 18 PRECURSORMZ: 780.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC)CCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COP(OCCN)(O)=O)COCCCCCCCCCCCCCCCCCC INCHI: InChI=1S/C45H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19,22-23,26,28,32,34,44H,3-16,18,20-21,24-25,27,29-31,33,35-43,46H2,1-2H3,(H,48,49)/b19-17-,23-22-,28-26-,34-32- INCHIKEY: InChIKey=ASWVTGNCAZCNNR-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H84NO7P RETENTIONTIME: 38.56 IONMODE: Negative Links: MassBank UT001451; Comment: PrecursorMz=780.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 26 233.14 11 233.91 3 279.15 4 287.13 64 288.22 2 303.08 2 307.28 3 314.13 3 331.09 999 332.16 160 335.06 7 336.19 7 338.19 5 361.27 7 362.17 5 405.17 6 419.07 2 423.29 3 448.11 52 449.38 13 452.98 2 462.19 1 466.13 397 467.16 52 718.93 10 780.69 6 NAME: Phosphatidylethanolamine alkyl 18 PRECURSORMZ: 776.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCC=CCC=CCCC(=O)OC(COP(OCCN)(O)=O)COCCCCCCCCCCCCCCCCCC)=CCC=CCC=CCC INCHI: InChI=1S/C45H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32- INCHIKEY: InChIKey=ZZORFUFYDOWNEF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H80NO7P RETENTIONTIME: 30.99 IONMODE: Negative Links: MassBank UT001452; CAS 280135-70-8; Comment: PrecursorMz=776.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 39 227.3 3 228.96 23 230.86 2 232.27 5 241.09 5 249.13 10 250.02 3 251.14 7 271.2 5 281.36 17 283.12 521 284.18 25 285 87 286.04 3 289.09 3 291.21 2 309.35 8 311.09 2 327.04 817 328.14 144 329.08 654 329.95 62 330.67 6 357.01 6 403.12 9 405.07 12 446.34 46 447.19 9 448.23 146 449.21 3 464.2 316 465.27 51 466.17 999 467.25 142 513.38 6 631.13 2 688.13 2 702.25 876 712.84 3 NAME: Phosphatidylethanolamine alkyl 18 PRECURSORMZ: 756.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCCC)=CCCC(=O)OC(COP(OCCN)(O)=O)COCCCC=CCCCCCCCCCCCCC INCHI: InChI=1S/C43H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h29-32,42H,3-28,33-41,44H2,1-2H3,(H,46,47)/b31-29-,32-30- INCHIKEY: InChIKey=ZZORFUFYDOWNEF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H84NO7P RETENTIONTIME: 37.91 IONMODE: Negative Links: MassBank UT001453; Comment: PrecursorMz=756.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 282.15 4 309.08 999 310.22 172 311.13 19 394.85 5 404.18 4 446.28 28 447.26 14 464.09 258 465.09 40 519.29 3 674.13 5 NAME: Phosphatidylethanolamine alkyl 18 PRECURSORMZ: 784.62 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCC=CCCCOCC(OC(CCC=CCCCCCCCCCCCCCCCCC)=O)COP(OCCN)(O)=O)CCCCCCCCC INCHI: InChI=1S/C45H88NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h31-34,44H,3-30,35-43,46H2,1-2H3,(H,48,49)/b33-31-,34-32- INCHIKEY: InChIKey=ZZORFUFYDOWNEF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H88NO7P RETENTIONTIME: 44.03 IONMODE: Negative Links: MassBank UT001454; Comment: PrecursorMz=784.62, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 49 252.88 2 280.96 9 282.16 2 282.99 2 306.33 2 309.12 83 310.14 32 310.8 1 335.29 33 337.11 999 338.12 181 339.24 51 340.13 49 363.3 24 364.08 4 381.15 1 392.14 4 397.45 6 402.97 3 444.52 3 445.88 13 446.62 4 447.24 5 461.6 6 462.47 12 463.12 14 464.17 145 464.94 28 465.58 10 490.12 2 492.18 18 493.12 4 500.37 2 517.94 2 523.27 4 529.04 3 546.33 2 548.53 3 573.24 4 603.54 5 620.29 59 621.22 241 622.37 22 623 3 697.85 4 702.12 6 726.5 6 764.81 6 783.63 3 NAME: Phosphatidylethanolamine lyso 16 PRECURSORMZ: 452.28 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)29-20(18-23)19-28-30(25,26)27-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26) INCHIKEY: InChIKey=ZZORFUFYDOWNEF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C21H44NO7P RETENTIONTIME: 2.6 IONMODE: Negative Links: MassBank UT001455; CAS 10187-40-3; LIPIDBANK PGP3084; Comment: PrecursorMz=452.28, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 140.06 1 152.82 4 195.92 23 213.92 17 255.08 999 256.34 2 408.03 1 409.39 1 420.15 3 NAME: Phosphatidylethanolamine lyso 18 PRECURSORMZ: 480.31 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28) INCHIKEY: InChIKey=ZZORFUFYDOWNEF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C23H48NO7P RETENTIONTIME: 3.81 IONMODE: Negative Links: MassBank UT001456; CAS 106182-18-7; Comment: PrecursorMz=480.31, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 140.22 1 195.89 11 196.82 1 213.82 11 214.87 1 255.13 1 283.13 999 284.19 27 302.8 1 368.17 1 373.1 2 398.15 1 398.92 1 419.03 3 NAME: Phosphatidylethanolamine lyso 18 PRECURSORMZ: 478.29 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCC=CCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h14-15,22,25H,2-13,16-21,24H2,1H3,(H,27,28)/b15-14- INCHIKEY: InChIKey=ZZORFUFYDOWNEF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C23H46NO7P RETENTIONTIME: 2.42 IONMODE: Negative Links: MassBank UT001457; Comment: PrecursorMz=478.29, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 152.97 1 195.88 1 205 1 213.99 14 214.95 1 259.12 2 281.02 999 282.02 3 302.99 27 303.93 1 393.2 1 405.08 1 418.3 2 420.1 1 435.08 1 445.91 3 NAME: Phosphatidylethanolamine lyso 20 PRECURSORMZ: 506.32 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCC=CCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C25H50NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h16-17,24,27H,2-15,18-23,26H2,1H3,(H,29,30)/b17-16- INCHIKEY: InChIKey=ZZORFUFYDOWNEF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C25H50NO7P RETENTIONTIME: 3.35 IONMODE: Negative Links: MassBank UT001458; Comment: PrecursorMz=506.32, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 214.13 10 309.12 999 310.28 46 337.86 17 371 15 391.9 11 NAME: Phosphatidylethanolamine lyso 20 PRECURSORMZ: 500.28 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h7-8,10-11,13-14,16-17,24,27H,2-6,9,12,15,18-23,26H2,1H3,(H,29,30)/b8-7-,11-10-,14-13-,17-16- INCHIKEY: InChIKey=ZZORFUFYDOWNEF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C25H44NO7P RETENTIONTIME: 1.91 IONMODE: Negative Links: MassBank UT001459; Comment: PrecursorMz=500.28, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 195.92 5 205.13 10 212.95 1 213.85 23 259.18 57 260.36 2 266.98 1 285.21 1 301.09 1 303.03 999 304.18 16 349.95 1 359 6 382.46 2 401.22 1 402.57 1 425.2 1 438.54 2 NAME: Phosphatidylethanolamine lyso 22 PRECURSORMZ: 528.31 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C27H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)35-26(24-29)25-34-36(31,32)33-23-22-28/h9-10,12-13,15-16,18-19,26,29H,2-8,11,14,17,20-25,28H2,1H3,(H,31,32)/b10-9-,13-12-,16-15-,19-18- INCHIKEY: InChIKey=ZZORFUFYDOWNEF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C27H48NO7P RETENTIONTIME: 2.33 IONMODE: Negative Links: MassBank UT001460; Comment: PrecursorMz=528.31, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 195.96 5 213.91 33 287.05 18 303.42 7 305.02 16 331.09 999 332.26 152 332.96 9 347.17 7 385.15 5 387.21 14 446.96 8 NAME: Phosphatidylethanolamine lyso 22 PRECURSORMZ: 524.28 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C27H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)35-26(24-29)25-34-36(31,32)33-23-22-28/h3-4,6-7,9-10,12-13,15-16,18-19,26,29H,2,5,8,11,14,17,20-25,28H2,1H3,(H,31,32)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- INCHIKEY: InChIKey=ZZORFUFYDOWNEF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C27H44NO7P RETENTIONTIME: 1.79 IONMODE: Negative Links: MassBank UT001461; CAS 120282-73-7; Comment: PrecursorMz=524.28, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 38 151.07 1 163.09 2 169.09 1 170.95 1 174.83 3 177.01 3 182.82 1 188.69 1 190.97 26 195.99 6 203.08 2 205.03 1 211.11 1 213.93 44 215.19 3 229.09 41 230.53 1 241.2 3 243.04 1 248.93 10 264 1 267.32 1 283.09 536 284.26 7 291.15 1 299.18 1 309.05 4 327.04 999 328.11 14 342.95 1 425.71 1 442.87 2 450.16 4 462.94 2 463.85 1 503.83 2 504.79 1 521.72 1 NAME: Phosphatidylethanolamine lyso alkenyl 16 PRECURSORMZ: 436.28 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCC=COC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C21H44NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-26-21(19-23)20-28-29(24,25)27-18-16-22/h15,17,21,23H,2-14,16,18-20,22H2,1H3,(H,24,25)/b17-15+ INCHIKEY: InChIKey=ZZORFUFYDOWNEF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C21H44NO6P RETENTIONTIME: 3.03 IONMODE: Negative Links: MassBank UT001462; Comment: PrecursorMz=436.28, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 135 4 139.87 59 152.69 9 166.1 6 195.93 999 196.82 4 206.9 22 236.99 14 239.12 175 324.85 5 353.78 4 372.58 7 375.07 572 376.16 60 392.97 28 393.94 12 421.25 11 NAME: Phosphatidylethanolamine lyso alkenyl 18 PRECURSORMZ: 464.31 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCCC=COC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C23H48NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-23(21-25)22-30-31(26,27)29-20-18-24/h17,19,23,25H,2-16,18,20-22,24H2,1H3,(H,26,27)/b19-17+ INCHIKEY: InChIKey=ZZORFUFYDOWNEF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C23H48NO6P RETENTIONTIME: 4.58 IONMODE: Negative Links: MassBank UT001463; Comment: PrecursorMz=464.31, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 139.87 65 152.92 28 195.96 999 196.96 68 206.9 7 267.21 342 268.27 16 346.22 6 377.12 12 381.73 9 390.4 16 403.05 657 404.17 130 420.99 6 422.34 17 444.48 18 445.91 5 NAME: Phosphatidylethanolamine lyso alkenyl 18 PRECURSORMZ: 462.3 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCC=CCC=COC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C23H46NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-23(21-25)22-30-31(26,27)29-20-18-24/h14-15,17,19,23,25H,2-13,16,18,20-22,24H2,1H3,(H,26,27)/b15-14-,19-17+ INCHIKEY: InChIKey=ZZORFUFYDOWNEF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C23H46NO6P RETENTIONTIME: 2.93 IONMODE: Negative Links: MassBank UT001464; Comment: PrecursorMz=462.3, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 136.71 3 139.75 72 152.98 6 195.85 999 196.95 24 263.03 4 264.54 4 265.18 149 266.21 6 286.68 4 329.76 2 346.9 5 352.83 4 356.87 3 380.57 5 401.12 694 402.19 87 419.04 21 420.24 5 444.21 3 NAME: Phosphatidylglyceride 16 PRECURSORMZ: 769.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCC(=O)OCC(COP(OCC(O)CO)(O)=O)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)CCCCCCCCCCC INCHI: InChI=1S/C42H75O10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(46)52-40(38-51-53(47,48)50-36-39(44)35-43)37-49-41(45)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,28,30,39-40,43-44H,3-12,14,16-17,20-21,23,25-27,29,31-38H2,1-2H3,(H,47,48)/b15-13-,19-18-,24-22-,30-28- INCHIKEY: InChIKey=ZZORFUFYDOWNEF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H75O10P RETENTIONTIME: 14.16 IONMODE: Negative Links: MassBank UT001465; Comment: PrecursorMz=769.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 226.78 30 255.14 336 256.16 58 258.96 26 279.15 15 283.15 34 303.09 999 304.13 238 305.32 11 308.81 21 327.28 14 391.15 97 439.18 31 460.31 53 465.23 131 465.97 49 483.28 122 484.27 41 532.02 19 589.97 15 630.72 27 687.65 57 NAME: Phosphatidylglyceride 18 PRECURSORMZ: 797.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(O)(=O)OCC(O)CO INCHI: InChI=1S/C44H79O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,41-42,45-46H,3-12,14,16-18,21-23,25,27-29,31,33-40H2,1-2H3,(H,49,50)/b15-13-,20-19-,26-24-,32-30- INCHIKEY: InChIKey=JNMRHUJNCSQMMB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H79O10P RETENTIONTIME: 21.37 IONMODE: Negative Links: MassBank UT001466; Comment: PrecursorMz=797.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 24 247.1 15 256.18 13 259.19 108 260.2 3 283.15 472 284.18 133 301.29 5 303.05 999 304.08 135 389.21 6 419.09 103 420.02 21 439.06 19 493.21 42 494.21 23 511.12 141 512.18 52 513.11 47 514.29 7 531.11 9 625.28 7 715.11 5 723.24 4 738.04 9 NAME: Phosphatidylglyceride 18 PRECURSORMZ: 821.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCC)CCCCC(=O)OCC(COP(OCC(O)CO)(O)=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O INCHI: InChI=1S/C46H79O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,43-44,47-48H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32- INCHIKEY: InChIKey=JNMRHUJNCSQMMB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H79O10P RETENTIONTIME: 19.39 IONMODE: Negative Links: MassBank UT001467; Comment: PrecursorMz=821.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 77 241.04 8 242.71 2 249.33 7 256.96 5 258.01 5 258.91 6 269.16 9 283.14 441 284.18 51 298.85 3 303.07 14 304.46 3 309.3 2 315.11 18 315.98 4 317.07 2 327.12 296 328.23 48 329.96 2 342.23 4 391.38 3 405.08 20 405.99 8 410.75 3 416.98 7 419.05 37 420.12 2 422.99 13 462.94 36 463.8 10 471.08 2 481.52 3 493.01 30 493.92 7 509.88 11 511.17 125 512.13 30 522.04 5 527.33 3 534.03 6 537.2 10 538.01 3 539.41 135 540.18 173 541.3 108 542.22 20 555.08 14 558.16 5 563.56 10 564.27 6 565.17 4 565.99 10 567.22 5 568.24 11 580.72 3 716.12 4 716.79 8 733.07 145 734.11 137 735.14 22 738.09 999 739.11 587 740.18 9 744.27 2 745.36 9 746.28 5 746.93 10 747.74 2 762.85 2 768.24 21 769.53 9 770.49 4 775.32 5 777.53 9 802.96 2 820.27 331 821.35 46 NAME: Phosphatidylglyceride 18 PRECURSORMZ: 795.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(O)(=O)OCC(O)CO)=O INCHI: InChI=1S/C44H77O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,29-32,41-42,45-46H,3-12,14,16-18,21-23,25,27-28,33-40H2,1-2H3,(H,49,50)/b15-13-,20-19-,26-24-,31-29-,32-30- INCHIKEY: InChIKey=JNMRHUJNCSQMMB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H77O10P RETENTIONTIME: 9.98 IONMODE: Negative Links: MassBank UT001468; Comment: PrecursorMz=795.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 244.79 47 281.09 754 302.98 999 304.12 209 329.03 51 391 41 442.62 90 508.95 23 548.31 20 696.35 32 730.69 310 731.76 30 750.77 30 759.08 30 NAME: Phosphatidylglyceride 18 PRECURSORMZ: 819.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCC=CCC=CCC=CCC=CCC=CCC)C(OC(COP(OCC(CO)O)(O)=O)COC(=O)CCC=CCCCCCCCCCCCCC)=O INCHI: InChI=1S/C46H77O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31-34,43-44,47-48H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32- INCHIKEY: InChIKey=JNMRHUJNCSQMMB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H77O10P RETENTIONTIME: 8.77 IONMODE: Negative Links: MassBank UT001469; Comment: PrecursorMz=819.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 249.06 154 281.06 999 283.19 334 283.96 89 303.14 39 326.74 117 327.39 166 329.2 65 512.94 111 759.66 52 NAME: Phosphatidylglyceride 18 PRECURSORMZ: 817.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CCC=CCCC(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(OCC(CO)O)(O)=O)=O)CCCCCCCCCC INCHI: InChI=1S/C46H75O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25-28,31-34,43-44,47-48H,3-4,6,8-10,12,14-16,18,20,23-24,29-30,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,27-25-,28-26-,33-31-,34-32- INCHIKEY: InChIKey=JNMRHUJNCSQMMB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H75O10P RETENTIONTIME: 6.31 IONMODE: Negative Links: MassBank UT001470; Comment: PrecursorMz=817.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 279.19 999 279.95 114 283.07 760 303.07 96 327.01 325 480.86 233 537.01 269 724.94 225 743.31 335 756.92 390 758.85 266 796.79 333 797.51 65 799.88 72 NAME: Phosphatidylglyceride 20 PRECURSORMZ: 841.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OCC(COP(OCC(COC(CCC=CCC=CCC=CCC=CCCCCCC)=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)(O)=O)O INCHI: InChI=1S/C48H75O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27-30,33-36,45-46,49-50H,3-4,6,8-10,12,15,18,21,25-26,31-32,37-44H2,1-2H3,(H,53,54)/b7-5-,13-11-,16-14-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- INCHIKEY: InChIKey=JNMRHUJNCSQMMB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C48H75O10P RETENTIONTIME: 5.8 IONMODE: Negative Links: MassBank UT001471; Comment: PrecursorMz=841.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 283.18 210 303.04 999 303.92 93 326.96 963 328.05 159 351.12 36 441.12 104 459.63 42 530.61 111 533.38 29 555.19 72 664.98 100 758.73 125 759.53 29 762.8 129 767.45 21 808.14 55 822.58 113 NAME: Phosphatidylglyceride 22 PRECURSORMZ: 869.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O=C(CCC=CCC=CCC=CCC=CCCCCCCCC)OC(COP(O)(=O)OCC(O)CO)COC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O INCHI: InChI=1S/C50H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23-26,29-32,35-38,47-48,51-52H,3-4,6,8-10,12,14-16,21-22,27-28,33-34,39-46H2,1-2H3,(H,55,56)/b7-5-,13-11-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- INCHIKEY: InChIKey=JNMRHUJNCSQMMB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C50H79O10P RETENTIONTIME: 8.02 IONMODE: Negative Links: MassBank UT001472; Comment: PrecursorMz=869.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 3 327.28 944 331.05 999 541.17 591 NAME: Phosphatidylglyceride 22 PRECURSORMZ: 867.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C=CCC=CCC=CCC=CCC=CCCC(=O)OC(COP(O)(=O)OCC(O)CO)COC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)CCCC INCHI: InChI=1S/C50H77O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-26,29-32,35-38,47-48,51-52H,3-4,6,8-10,15-16,21-22,27-28,33-34,39-46H2,1-2H3,(H,55,56)/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- INCHIKEY: InChIKey=JNMRHUJNCSQMMB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C50H77O10P RETENTIONTIME: 6.96 IONMODE: Negative Links: MassBank UT001473; Comment: PrecursorMz=867.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 285.37 212 327.24 999 329.2 655 421.17 299 555.05 469 557.21 424 NAME: Phosphatidylglyceride 22 PRECURSORMZ: 865.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C=CCC=CCC=CCC=CCC=CCC)C=CCCC(=O)OC(COP(O)(=O)OCC(O)CO)COC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O INCHI: InChI=1S/C50H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,47-48,51-52H,3-4,9-10,15-16,21-22,27-28,33-34,39-46H2,1-2H3,(H,55,56)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- INCHIKEY: InChIKey=JNMRHUJNCSQMMB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C50H75O10P RETENTIONTIME: 5.21 IONMODE: Negative Links: MassBank UT001474; Comment: PrecursorMz=865.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 249.11 9 283.12 266 283.98 88 310.99 5 327.12 999 328.14 208 537.39 49 538.04 19 553.29 11 554.96 44 556.15 27 692.21 12 789.17 10 791.16 18 805.89 13 814.95 27 829.36 19 830.45 18 835.72 36 NAME: Phosphatidylinositol 16 PRECURSORMZ: 835.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC(=O)OCC(OC(=O)CCC=CCCCCCCCCCCCCC)COP(OC(C1O)C(C(C(C1O)O)O)O)(O)=O)CCCCCCCCCCCC INCHI: InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h26,28,35,38-43,46-50H,3-25,27,29-34H2,1-2H3,(H,51,52)/b28-26-/t35?,38-,39-,40+,41-,42-,43-/m1/s1 INCHIKEY: InChIKey=JNMRHUJNCSQMMB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H81O13P RETENTIONTIME: 19.73 IONMODE: Negative Links: MassBank UT001475; Comment: PrecursorMz=835.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 44 240.76 74 242.02 5 255.09 118 256.09 11 256.84 3 258.72 4 281.05 131 281.99 25 296.9 59 298.86 20 299.85 2 311.58 1 314.79 11 316.13 1 390.94 154 392.09 19 409.13 8 409.97 3 413 2 417.08 96 418.22 7 434.98 5 461.08 1 464.1 1 522.22 6 523.22 3 524.99 31 525.88 5 553.08 999 554.09 205 571.06 39 572.18 6 579.11 786 580.11 200 597.08 25 598.05 6 607.05 26 608.28 7 667.44 1 673.3 2 747.88 2 834.19 1 835.28 22 835.95 1 NAME: Phosphatidylinositol 16 PRECURSORMZ: 859.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCC)CCC(=O)OCC(OC(CCC=CCC=CCC=CCCCCCCCCC)=O)COP(O)(=O)OC(C(O)1)C(O)C(O)C(O)C(O)1 INCHI: InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h18-19,22,24,28,30,37,40-45,48-52H,3-17,20-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b19-18-,24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 INCHIKEY: InChIKey=JNMRHUJNCSQMMB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H81O13P RETENTIONTIME: 16.09 IONMODE: Negative Links: MassBank UT001476; Comment: PrecursorMz=859.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 24 241.02 39 255.21 315 256.46 18 281.13 15 296.88 29 305.02 222 306.36 53 307.04 28 315.34 43 390.96 214 392.01 30 409.21 102 441 68 442.02 44 553.12 999 554.09 125 570.98 209 572 88 603.18 414 604.16 46 654.44 72 771.19 16 773.04 85 785.13 70 NAME: Phosphatidylinositol 16 PRECURSORMZ: 857.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OC(C(O)1)C(O)C(O)C(O)C(O)1 INCHI: InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,28,30,37,40-45,48-52H,3-12,14,16-17,20-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b15-13-,19-18-,24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 INCHIKEY: InChIKey=JNMRHUJNCSQMMB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H79O13P RETENTIONTIME: 13.86 IONMODE: Negative Links: MassBank UT001477; Comment: PrecursorMz=857.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 38 240.92 50 241.79 9 255.04 412 256.1 60 256.7 5 258.88 29 259.95 5 278.9 3 284.86 4 296.84 227 298.12 8 301.06 4 303.05 236 304.17 38 315 55 390.99 783 391.93 60 409.1 46 438.92 76 439.95 17 441.21 5 457.34 6 462.12 2 479.94 2 497.1 5 497.74 3 527.39 5 553.01 999 554.08 200 571.15 243 572.18 39 601 193 601.94 34 619.25 15 620.08 15 695.8 13 770.09 10 772.11 3 NAME: Phosphatidylinositol 16 PRECURSORMZ: 855.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCC)CCC(=O)OCC(OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O)COP(O)(=O)OC(C(O)1)C(O)C(O)C(O)C(O)1 INCHI: InChI=1S/C45H77O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h7,9,13,15,18-19,22,24,28,30,37,40-45,48-52H,3-6,8,10-12,14,16-17,20-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b9-7-,15-13-,19-18-,24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 INCHIKEY: InChIKey=JNMRHUJNCSQMMB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H77O13P RETENTIONTIME: 10.56 IONMODE: Negative Links: MassBank UT001478; Comment: PrecursorMz=855.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 255.13 405 296.84 241 297.72 20 302.1 36 390.94 274 392.29 49 437.09 74 439.43 42 440.26 73 441.32 50 458.71 24 463.2 24 553.14 708 570.77 47 571.84 45 598.89 46 600.41 36 617.05 31 766.32 38 767.91 999 768.65 73 769.32 80 803.13 80 NAME: Phosphatidylinositol 16 PRECURSORMZ: 833.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC(=O)OCC(COP(OC(C1O)C(C(C(C1O)O)O)O)(O)=O)OC(=O)CCC=CCCCCCCCCCCCCC)C=CCCCCCCCCCCC INCHI: InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h25-28,35,38-43,46-50H,3-24,29-34H2,1-2H3,(H,51,52)/b27-25-,28-26-/t35?,38-,39-,40+,41-,42-,43-/m1/s1 INCHIKEY: InChIKey=JNMRHUJNCSQMMB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H79O13P RETENTIONTIME: 13.39 IONMODE: Negative Links: MassBank UT001479; Comment: PrecursorMz=833.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 21 253.12 88 280.94 283 296.9 109 389.13 23 407.15 63 417.14 25 418.01 258 418.76 35 522.99 23 551.23 348 552.16 134 569.46 43 579.14 999 580.09 210 596.97 59 598.1 43 746.19 34 747.28 211 787.37 50 789.14 23 802.45 20 NAME: Phosphatidylinositol 16 PRECURSORMZ: 855.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COP(OC(C(O)1)C(O)C(O)C(O)C(O)1)(O)=O)COC(=O)CCC=CCCCCCCCCCCC)=O INCHI: InChI=1S/C45H77O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,27-30,37,40-45,48-52H,3-12,14,16-17,20-21,23,25-26,31-36H2,1-2H3,(H,53,54)/b15-13-,19-18-,24-22-,29-27-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 INCHIKEY: InChIKey=WBPYTXDJUQJLPQ-VMXQISHHSA-N COLLISIONENERGY: 30 FORMULA: C45H77O13P RETENTIONTIME: 8.77 IONMODE: Negative Links: MassBank UT001480; Comment: PrecursorMz=855.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 253.12 493 283.18 45 296.9 41 304 36 363.17 61 389.06 999 390.02 315 439.16 61 544.96 32 551.13 945 560.96 71 569.26 408 570.16 88 601.67 88 823.54 67 NAME: Phosphatidylinositol 17 PRECURSORMZ: 871.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCC(=O)OCC(COP(OC(C(O)1)C(O)C(C(O)C(O)1)O)(O)=O)OC(CCC=CCC=CCC=CCC=CCCCCCC)=O)CCCCCC INCHI: InChI=1S/C46H81O13P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(48)58-38(37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53)36-56-39(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,29,31,38,41-46,49-53H,3-12,14,16-18,21-22,24,26-28,30,32-37H2,1-2H3,(H,54,55)/b15-13-,20-19-,25-23-,31-29-/t38?,41-,42-,43+,44-,45-,46-/m1/s1 INCHIKEY: InChIKey=WBPYTXDJUQJLPQ-VMXQISHHSA-N COLLISIONENERGY: 30 FORMULA: C46H81O13P RETENTIONTIME: 16.77 IONMODE: Negative Links: MassBank UT001481; Comment: PrecursorMz=871.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 259.27 17 269.09 296 270.13 48 281.09 13 296.91 48 303.12 71 315.09 26 327.25 11 405.01 268 406.05 74 423.02 13 438.68 36 567.15 363 567.93 119 585.14 119 601.12 47 602.28 22 787.88 33 789.1 999 NAME: Phosphatidylinositol 18 PRECURSORMZ: 887.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC(=O)OCC(COP(OC(C(O)1)C(O)C(C(O)C(O)1)O)(O)=O)OC(CCC=CCC=CCC=CCCCCCCCCC)=O)CCCCCCCCC INCHI: InChI=1S/C47H85O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,30,32,39,42-47,50-54H,3-18,21-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b20-19-,26-24-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 INCHIKEY: InChIKey=WBPYTXDJUQJLPQ-VMXQISHHSA-N COLLISIONENERGY: 30 FORMULA: C47H85O13P RETENTIONTIME: 23.28 IONMODE: Negative Links: MassBank UT001482; Comment: PrecursorMz=887.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 283.16 964 284.27 64 296.93 190 305.14 503 306.09 47 419.03 831 420.11 117 437.16 12 438.12 23 440.89 99 471.85 11 558.13 11 581.15 999 582.14 194 599.2 32 601.43 13 603.1 233 604.2 97 619.48 12 NAME: Phosphatidylinositol 18 PRECURSORMZ: 885.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(OC(C(O)1)C(O)C(C(O)C(O)1)O)(O)=O)CC INCHI: InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,39,42-47,50-54H,3-12,14,16-18,21-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b15-13-,20-19-,26-24-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 INCHIKEY: InChIKey=WBPYTXDJUQJLPQ-VMXQISHHSA-N COLLISIONENERGY: 30 FORMULA: C47H83O13P RETENTIONTIME: 20.3 IONMODE: Negative Links: MassBank UT001483; Comment: PrecursorMz=885.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 25 259.23 13 283.13 694 284.09 63 296.94 166 297.94 20 303.19 180 304.15 10 314.77 8 419.03 617 420.12 63 437.08 21 438.29 13 438.97 107 440.05 9 457.34 10 525.42 2 581.05 999 582.16 206 599.08 244 600.19 78 601.16 172 601.99 20 618.82 15 620.23 3 723.24 10 NAME: Phosphatidylinositol 18 PRECURSORMZ: 913.58 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(P(OCC(OC(CCC=CCC=CCC=CCC=CCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCC)(O)=O)C(C1O)C(C(C(C1O)O)O)O INCHI: InChI=1S/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,32,34,41,44-49,52-56H,3-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b19-17-,22-21-,28-26-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 INCHIKEY: InChIKey=WBPYTXDJUQJLPQ-VMXQISHHSA-N COLLISIONENERGY: 30 FORMULA: C49H87O13P RETENTIONTIME: 25.23 IONMODE: Negative Links: MassBank UT001484; Comment: PrecursorMz=913.58, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 283.2 436 284.29 42 287.39 22 296.64 33 315.17 35 331.25 273 332.31 82 419.12 209 420.16 80 437.38 43 467.08 127 468.02 49 581.06 999 582.25 264 599.27 226 629.12 83 870.16 20 913.32 51 NAME: Phosphatidylinositol 18 PRECURSORMZ: 909.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(P(OCC(OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)COC(=O)CCCCCCCCCCCCCCCCC)(O)=O)C(C1O)C(C(C(C1O)O)O)O INCHI: InChI=1S/C49H83O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,41,44-49,52-56H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 INCHIKEY: InChIKey=WBPYTXDJUQJLPQ-VMXQISHHSA-N COLLISIONENERGY: 30 FORMULA: C49H83O13P RETENTIONTIME: 18.38 IONMODE: Negative Links: MassBank UT001485; CAS 106140-18-5; Comment: PrecursorMz=909.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 25 283.18 780 284.15 43 296.74 115 298.01 8 315.01 25 323.56 14 327.13 184 327.99 11 419.06 745 420.15 64 437.02 20 462.79 70 463.62 30 464.23 6 581.03 999 582.04 122 599.11 92 599.74 29 600.38 13 624.95 113 626.09 33 642.89 10 750.1 7 805.32 15 823.41 6 NAME: Phosphatidylinositol 18 PRECURSORMZ: 863.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC)CCCCC=CCCC(=O)OCC(COP(OC(C(O)1)C(O)C(O)C(O)C(O)1)(O)=O)OC(CCCCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C45H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,37,40-45,48-52H,3-26,28,30-36H2,1-2H3,(H,53,54)/b29-27-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 INCHIKEY: InChIKey=WBPYTXDJUQJLPQ-VMXQISHHSA-N COLLISIONENERGY: 30 FORMULA: C45H85O13P RETENTIONTIME: 28.06 IONMODE: Negative Links: MassBank UT001486; Comment: PrecursorMz=863.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 39 259.02 12 281.14 207 282.12 70 283.1 853 284.2 117 296.86 181 314.74 30 417.04 83 418.97 618 420.05 150 422.63 21 434.74 4 437.1 39 553.05 11 554.27 6 571.89 14 579.07 386 580.33 166 581.09 999 582.09 276 598.34 54 599.22 156 600.05 21 603.39 9 620.65 9 624.57 4 625.17 17 713.53 10 716.71 8 765.08 13 773.39 5 776 27 777.22 28 781.34 37 782.05 7 846.06 4 862.45 206 863.56 31 864.62 25 NAME: Phosphatidylinositol 18 PRECURSORMZ: 861.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCC)CC=CCCC(OC(COP(OC(C(O)1)C(O)C(O)C(O)C(O)1)(O)=O)COC(CCC=CCCCCCCCCCCCCC)=O)=O INCHI: InChI=1S/C45H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,37,40-45,48-52H,3-26,31-36H2,1-2H3,(H,53,54)/b29-27-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 INCHIKEY: InChIKey=WBPYTXDJUQJLPQ-VMXQISHHSA-N COLLISIONENERGY: 30 FORMULA: C45H83O13P RETENTIONTIME: 19.29 IONMODE: Negative Links: MassBank UT001487; Comment: PrecursorMz=861.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 54 240.8 4 252.87 1 258.74 5 281.06 197 282.14 25 296.9 34 298 1 299.91 6 300.79 4 309.25 4 315.21 2 390.66 4 417.07 172 417.96 32 427.1 3 435.02 9 435.95 5 463.33 2 486.9 1 523.15 6 551.19 261 552.23 41 579.11 999 580.17 238 581.5 4 582.82 4 595.56 2 597.25 46 598.11 10 605.23 4 607.11 135 608.2 49 611.2 5 624.38 2 625.01 2 656.25 5 740.03 3 742.37 3 743.11 2 757.48 3 771.82 2 773.42 8 774.3 10 775.41 6 778.9 2 780.25 4 787.4 2 800.74 6 801.61 2 813.95 4 825.03 3 830.37 2 844.65 5 861.37 37 NAME: Phosphatidylinositol 18 PRECURSORMZ: 881.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCC=CCC=CCC=CCCC)=CCCC(=O)OC(COP(OC(C(O)1)C(O)C(O)C(O)C1O)(O)=O)COC(CCC=CCCCCCCCCCCCCC)=O INCHI: InChI=1S/C47H79O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,24,26,29-32,39,42-47,50-54H,3-6,8,10-12,14,16-18,21-23,25,27-28,33-38H2,1-2H3,(H,55,56)/b9-7-,15-13-,20-19-,26-24-,31-29-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 INCHIKEY: InChIKey=WBPYTXDJUQJLPQ-VMXQISHHSA-N COLLISIONENERGY: 30 FORMULA: C47H79O13P RETENTIONTIME: 12.65 IONMODE: Negative Links: MassBank UT001488; Comment: PrecursorMz=881.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 28 255.13 296 256.27 46 283.08 78 296.88 68 297.89 7 315.24 23 327.13 66 328.01 7 330.45 7 331.35 12 390.97 442 392.06 56 409.06 37 410.15 20 462.61 69 463.26 88 463.99 17 553.02 999 554.18 155 571.17 350 571.95 22 625.06 302 642.87 12 793.11 32 794.35 210 795.29 47 824.78 29 837.73 15 NAME: Phosphatidylinositol 20 PRECURSORMZ: 905.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OC(C(O)1)C(C(O)C(O)C(OP(O)(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)COC(=O)CCC=CCC=CCC=CCC=CCCCCCC)1)O INCHI: InChI=1S/C49H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,19-22,25-28,31-34,41,44-49,52-56H,3-12,17-18,23-24,29-30,35-40H2,1-2H3,(H,57,58)/b15-13-,16-14-,21-19-,22-20-,27-25-,28-26-,33-31-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 INCHIKEY: InChIKey=WBPYTXDJUQJLPQ-VMXQISHHSA-N COLLISIONENERGY: 30 FORMULA: C49H79O13P RETENTIONTIME: 8.36 IONMODE: Negative Links: MassBank UT001489; Comment: PrecursorMz=905.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 296.93 176 303.07 416 304.26 79 433.36 41 439.03 424 439.66 137 577.13 67 600.92 999 602.33 108 618.51 85 619.14 52 619.98 36 823.64 116 NAME: Phosphatidylinositol lyso 16 PRECURSORMZ: 571.29 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCC(=O)OC(CO)COP(O)(=O)OC(C(O)1)C(O)C(O)C(O)C(O)1 INCHI: InChI=1S/C25H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)36-18(16-26)17-35-38(33,34)37-25-23(31)21(29)20(28)22(30)24(25)32/h18,20-26,28-32H,2-17H2,1H3,(H,33,34)/t18?,20-,21-,22+,23-,24-,25-/m1/s1 INCHIKEY: InChIKey=WBPYTXDJUQJLPQ-VMXQISHHSA-N COLLISIONENERGY: 30 FORMULA: C25H49O12P RETENTIONTIME: 2.15 IONMODE: Negative Links: MassBank UT001490; CAS 106182-21-2; Comment: PrecursorMz=571.29, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 222.77 43 240.87 265 255.04 999 256.3 111 314.85 647 315.95 96 360.9 31 382.28 22 391.07 521 394.87 45 409.28 18 430.11 15 434.9 29 456.09 20 488.33 95 496.95 49 509.66 28 510.98 108 539.16 32 NAME: Phosphatidylinositol lyso 18 PRECURSORMZ: 599.32 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(P(O)(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC)C(C1O)C(C(C(C1O)O)O)O INCHI: InChI=1S/C27H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)38-20(18-28)19-37-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h20,22-28,30-34H,2-19H2,1H3,(H,35,36)/t20?,22-,23-,24+,25-,26-,27-/m1/s1 INCHIKEY: InChIKey=WBPYTXDJUQJLPQ-VMXQISHHSA-N COLLISIONENERGY: 30 FORMULA: C27H53O12P RETENTIONTIME: 2.96 IONMODE: Negative Links: MassBank UT001491; CAS 106248-37-7; Comment: PrecursorMz=599.32, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 222.81 26 240.89 346 241.76 6 258.94 6 263.96 5 283.1 999 284.19 67 314.92 444 315.89 21 332.85 18 339 6 419.01 559 420.06 47 431.08 6 437.07 4 437.94 7 485.2 2 535.59 3 549.2 3 NAME: Phosphatidylinositol lyso 18 PRECURSORMZ: 597.3 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(P(O)(=O)OCC(CO)OC(=O)CCC=CCCCCCCCCCCCCC)C(C1O)C(C(C(C1O)O)O)O INCHI: InChI=1S/C27H51O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)38-20(18-28)19-37-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h14-15,20,22-28,30-34H,2-13,16-19H2,1H3,(H,35,36)/b15-14-/t20?,22-,23-,24+,25-,26-,27-/m1/s1 INCHIKEY: InChIKey=WBPYTXDJUQJLPQ-VMXQISHHSA-N COLLISIONENERGY: 30 FORMULA: C27H51O12P RETENTIONTIME: 2.13 IONMODE: Negative Links: MassBank UT001492; Comment: PrecursorMz=597.3, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 21 222.14 52 222.91 81 240.87 196 281.1 999 282.11 74 299.25 33 307.68 27 314.86 735 332.89 42 417.17 289 418.1 42 421.17 83 427.41 70 454.77 31 483.09 42 507.11 24 515.11 109 523.15 127 525.74 46 560.99 61 603.47 67 NAME: Phosphatidylinositol lyso 20 PRECURSORMZ: 619.29 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(OC(CO)COP(O)(=O)OC(C(O)1)C(O)C(O)C(O)C1O)=O)CC=CCC=CCC=CCC=CCCCCCC INCHI: InChI=1S/C29H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)40-22(20-30)21-39-42(37,38)41-29-27(35)25(33)24(32)26(34)28(29)36/h7-8,10-11,13-14,16-17,22,24-30,32-36H,2-6,9,12,15,18-21H2,1H3,(H,37,38)/b8-7-,11-10-,14-13-,17-16-/t22?,24-,25-,26+,27-,28-,29-/m1/s1 INCHIKEY: InChIKey=WBPYTXDJUQJLPQ-VMXQISHHSA-N COLLISIONENERGY: 30 FORMULA: C29H49O12P RETENTIONTIME: 1.66 IONMODE: Negative Links: MassBank UT001493; Comment: PrecursorMz=619.29, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 30 205.15 107 222.74 111 239.14 39 240.81 386 259.25 70 260.3 59 303.25 999 304.1 60 314.88 967 332.98 86 390.91 63 408.95 57 436.82 93 438.81 528 439.75 46 445.4 147 476.77 93 478.11 29 482.8 63 494.62 60 531.51 25 546.96 142 555.67 36 558.87 67 574.95 127 582.78 60 587.02 64 589.88 43 601.11 132 604.6 136 NAME: Phosphatidylserine 16 PRECURSORMZ: 806.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(OC(COC(CCCCCCCCCCCCCCC)=O)COP(OCC(C(O)=O)N)(O)=O)=O INCHI: InChI=1S/C44H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,40-41H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30- INCHIKEY: InChIKey=ULGZDMOVFRHVEP-RWJQBGPGSA-N COLLISIONENERGY: 30 FORMULA: C44H74NO10P RETENTIONTIME: 15.57 IONMODE: Negative Links: MassBank UT001494; Comment: PrecursorMz=806.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 255.11 22 390.92 85 409.21 19 463.08 19 463.86 10 480.19 8 498.51 12 551.23 46 552.99 6 635.35 13 701.52 6 718.97 999 720.12 486 766.89 6 NAME: Phosphatidylserine 18 PRECURSORMZ: 816.58 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCC)CCCCCCCCCC(=O)OCC(COP(OCC(C(O)=O)N)(O)=O)OC(=O)CCC=CCCCCCCCCCCCCCCC INCHI: InChI=1S/C44H84NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h30,32,40-41H,3-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b32-30- INCHIKEY: InChIKey=ULGZDMOVFRHVEP-RWJQBGPGSA-N COLLISIONENERGY: 30 FORMULA: C44H84NO10P RETENTIONTIME: 44.01 IONMODE: Negative Links: MassBank UT001495; Comment: PrecursorMz=816.58, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 32 283.2 39 284.17 3 309.26 32 310.37 3 311.31 9 312.26 3 337.4 2 354.36 2 366.93 1 417.02 4 419.02 100 420.22 15 421.25 3 437.09 19 438.09 2 445.04 43 446.11 7 447.1 37 448.17 4 464.15 1 465.38 2 473.58 3 474.4 3 534.59 4 723.66 2 727.11 3 729.13 999 730.18 400 742.13 3 756.06 3 756.82 4 771.8 2 NAME: Phosphatidylserine 18 PRECURSORMZ: 814.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCC)CCCCCCCCCC(=O)OCC(COP(OCC(C(O)=O)N)(O)=O)OC(=O)CCC=CCC=CCCCCCCCCCCCC INCHI: InChI=1S/C44H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h24,26,30,32,40-41H,3-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b26-24-,32-30- INCHIKEY: InChIKey=ULGZDMOVFRHVEP-RWJQBGPGSA-N COLLISIONENERGY: 30 FORMULA: C44H82NO10P RETENTIONTIME: 36.22 IONMODE: Negative Links: MassBank UT001496; Comment: PrecursorMz=814.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 281.33 22 283.09 104 309.09 34 309.73 27 310.42 18 369.23 45 416.83 33 418.87 111 437.06 35 442.03 20 443.14 48 443.86 35 445.17 40 463.1 10 609.64 41 700.43 15 727.08 999 728.23 770 754.2 252 755.25 220 756.16 76 757.55 31 794.91 24 NAME: Phosphatidylserine 18 PRECURSORMZ: 812.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCC)CCCC=CCC=CCC=CCCC(OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(OCC(C(O)=O)N)(O)=O)=O INCHI: InChI=1S/C44H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,30,32,40-41H,3-18,21-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b20-19-,26-24-,32-30- INCHIKEY: InChIKey=ULGZDMOVFRHVEP-RWJQBGPGSA-N COLLISIONENERGY: 30 FORMULA: C44H80NO10P RETENTIONTIME: 28.45 IONMODE: Negative Links: MassBank UT001497; Comment: PrecursorMz=812.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 283.2 95 284.17 7 304.98 13 419.16 116 420.05 19 437.1 33 437.71 3 439.06 4 440.93 9 442 12 443.26 5 724.16 142 725.12 999 726.22 327 NAME: Phosphatidylserine 18 PRECURSORMZ: 810.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(OCC(C(O)=O)N)(O)=O)=O INCHI: InChI=1S/C44H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,40-41H,3-12,14,16-18,21-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b15-13-,20-19-,26-24-,32-30- INCHIKEY: InChIKey=ULGZDMOVFRHVEP-RWJQBGPGSA-N COLLISIONENERGY: 30 FORMULA: C44H78NO10P RETENTIONTIME: 23.48 IONMODE: Negative Links: MassBank UT001498; Comment: PrecursorMz=810.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 32 255.13 1 261.99 1 280.83 3 281.45 3 282.38 3 283.14 67 284.09 7 303.12 15 305.51 1 310.07 1 331.05 1 416.96 7 418.96 137 420.01 25 437.11 37 438.05 11 438.93 40 440.13 3 458.21 6 505.12 1 505.92 1 525.18 2 544.3 5 545.09 9 606.01 1 714.91 1 720.74 2 723.1 999 724.18 289 726.36 2 727.63 1 749.38 1 NAME: Phosphatidylserine 18 PRECURSORMZ: 838.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CC=CCC=CCC=CCC=CCCC(=O)OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(O)(=O)OCC(N)C(O)=O INCHI: InChI=1S/C46H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,32,34,42-43H,3-16,18,20,23-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b19-17-,22-21-,28-26-,34-32- INCHIKEY: InChIKey=ULGZDMOVFRHVEP-RWJQBGPGSA-N COLLISIONENERGY: 30 FORMULA: C46H82NO10P RETENTIONTIME: 29.86 IONMODE: Negative Links: MassBank UT001499; Comment: PrecursorMz=838.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 45 241.01 3 255.17 1 256.88 1 258.8 1 283.09 44 284.16 8 285.14 1 296.79 1 297.79 1 299 2 300.99 2 331.26 9 332.14 1 391.32 3 392.09 1 401.87 1 419.08 145 420.06 12 421.07 5 437.05 32 438.13 1 439.39 1 466.93 34 468.01 8 526.16 1 553.28 49 554.18 60 555.25 20 571.02 1 581.18 44 582.16 38 583.26 11 599.43 1 600.35 2 701.3 2 726.1 2 727.37 2 731.09 1 751.1 999 752.21 76 755.82 1 764.01 1 777.03 2 837.41 1 838.43 10 NAME: Phosphatidylserine 18 PRECURSORMZ: 836.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCC=CCCC(=O)OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(O)(=O)OCC(N)C(O)=O)=CCC=CCC=CCCCCC INCHI: InChI=1S/C46H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,32,34,42-43H,3-10,12,14-16,18,20,23-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b13-11-,19-17-,22-21-,28-26-,34-32- INCHIKEY: InChIKey=ULGZDMOVFRHVEP-RWJQBGPGSA-N COLLISIONENERGY: 30 FORMULA: C46H80NO10P RETENTIONTIME: 27.46 IONMODE: Negative Links: MassBank UT001500; Comment: PrecursorMz=836.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 30 241.02 4 283.22 51 284.13 40 284.91 5 327.15 2 328.91 3 330.14 4 391.04 3 419.14 161 420.03 4 437 37 463.96 12 464.98 36 524.2 13 552.09 2 593.21 5 598.48 3 717.1 10 718.58 3 721.65 3 732.39 14 747.28 16 749.09 999 750.2 142 751.44 8 753.97 9 762.13 4 767.05 6 818.24 6 836.3 85 NAME: Phosphatidylserine 18 PRECURSORMZ: 834.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(O)(=O)OCC(N)C(O)=O)CCCCCCCCC INCHI: InChI=1S/C46H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,42-43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32- INCHIKEY: InChIKey=ULGZDMOVFRHVEP-RWJQBGPGSA-N COLLISIONENERGY: 30 FORMULA: C46H78NO10P RETENTIONTIME: 20.51 IONMODE: Negative Links: MassBank UT001501; Comment: PrecursorMz=834.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 253.14 9 283.09 409 284.15 17 298.99 2 309.05 5 327.08 41 328.04 6 419.05 999 420.08 37 437.09 189 462.96 234 480.93 10 487.06 2 523.92 21 553.27 15 579.34 11 581.04 6 672.97 5 NAME: Phosphatidylserine 18 PRECURSORMZ: 788.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCC)CCC(OC(COC(CCC=CCCCCCCCCCCCCC)=O)COP(OCC(N)C(O)=O)(O)=O)=O INCHI: InChI=1S/C42H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,38-39H,3-26,28,30-37,43H2,1-2H3,(H,46,47)(H,48,49)/b29-27- INCHIKEY: InChIKey=ULGZDMOVFRHVEP-RWJQBGPGSA-N COLLISIONENERGY: 30 FORMULA: C42H80NO10P RETENTIONTIME: 31.32 IONMODE: Negative Links: MassBank UT001502; Comment: PrecursorMz=788.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 255.19 1 281.2 22 282.47 4 283.18 38 284.23 2 309.1 1 391.32 1 405.32 1 417 37 419.04 131 420.15 10 435.05 3 437.2 21 438.09 1 524.06 1 673.83 1 680.68 1 701.05 999 702.18 116 727.98 1 745.93 1 770.05 1 NAME: Phosphatidylserine 18 PRECURSORMZ: 786.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(C(CCC=CCCCCCCCCCCCCC)=O)C(COC(CCC=CCCCCCCCCCCCCC)=O)COP(OCC(N)C(O)=O)(O)=O INCHI: InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,38-39H,3-26,31-37,43H2,1-2H3,(H,46,47)(H,48,49)/b29-27-,30-28- INCHIKEY: InChIKey=ULGZDMOVFRHVEP-RWJQBGPGSA-N COLLISIONENERGY: 30 FORMULA: C42H78NO10P RETENTIONTIME: 21.44 IONMODE: Negative Links: MassBank UT001503; Comment: PrecursorMz=786.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 271.33 1 281.08 66 282.15 8 416.99 183 418.06 14 422.9 2 435.04 23 436.31 3 522.08 4 557.36 1 653.5 1 699.11 999 700.06 224 700.88 1 715.04 1 NAME: Phosphatidylserine 18 PRECURSORMZ: 814.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC)CCCCC=CCCC(OCC(OC(CCC=CCCCCCCCCCCCCCCC)=O)COP(OCC(C(O)=O)N)(O)=O)=O INCHI: InChI=1S/C44H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h29-32,40-41H,3-28,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b31-29-,32-30- INCHIKEY: InChIKey=ULGZDMOVFRHVEP-RWJQBGPGSA-N COLLISIONENERGY: 30 FORMULA: C44H82NO10P RETENTIONTIME: 30.9 IONMODE: Negative Links: MassBank UT001504; Comment: PrecursorMz=814.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 27 281.1 48 281.82 3 283.12 6 284.2 5 309.1 63 310.09 3 417 74 418.14 26 419.08 6 420.19 7 430.76 3 434.93 11 436.11 9 438.85 7 445.13 52 446.24 24 463.18 11 550 12 725.55 57 726.33 186 727.22 999 728.22 322 728.89 2 731.36 9 739.73 7 748.83 7 753.28 9 NAME: Phosphatidylserine 18 PRECURSORMZ: 844.6 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NC(COP(OCC(OC(CCCCCCCCCCCCCCCCCCCCC)=O)COC(CCC=CCCCCCCCCCCCCC)=O)(O)=O)C(O)=O INCHI: InChI=1S/C46H88NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h31,33,42-43H,3-30,32,34-41,47H2,1-2H3,(H,50,51)(H,52,53)/b33-31- INCHIKEY: InChIKey=ULGZDMOVFRHVEP-RWJQBGPGSA-N COLLISIONENERGY: 30 FORMULA: C46H88NO10P RETENTIONTIME: 51.57 IONMODE: Negative Links: MassBank UT001505; Comment: PrecursorMz=844.6, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 281.32 8 283.11 30 475.09 42 476.14 21 493.65 8 753.7 14 757.12 999 758.15 413 762.08 17 771.48 43 780.76 127 784.24 33 844.54 30 NAME: Phosphatidylserine 18 PRECURSORMZ: 832.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC=CCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)CCCC INCHI: InChI=1S/C46H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31-34,42-43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32- INCHIKEY: InChIKey=ULGZDMOVFRHVEP-RWJQBGPGSA-N COLLISIONENERGY: 30 FORMULA: C46H76NO10P RETENTIONTIME: 15.27 IONMODE: Negative Links: MassBank UT001506; Comment: PrecursorMz=832.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 29 255.33 3 256.98 6 281.18 39 282.22 3 283.31 3 326.98 15 391.26 14 409.15 7 415.2 2 417.02 160 417.96 18 434.36 2 435.02 25 436.11 3 440.7 2 463 51 464 5 481.29 6 551.33 4 553.17 59 576.71 7 577.36 37 684.18 2 704.82 5 745.03 999 746.14 186 750.33 12 774.37 2 831.78 14 NAME: Phosphatidylserine 19 PRECURSORMZ: 848.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCC(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(O)(=O)OCC(N)C(O)=O)CCCC INCHI: InChI=1S/C47H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(50)58-43(41-56-59(53,54)57-42-44(48)47(51)52)40-55-45(49)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,33,35,43-44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-32,34,36-42,48H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,13-11-,19-17-,23-22-,29-27-,35-33- INCHIKEY: InChIKey=ULGZDMOVFRHVEP-RWJQBGPGSA-N COLLISIONENERGY: 30 FORMULA: C47H80NO10P RETENTIONTIME: 27.49 IONMODE: Negative Links: MassBank UT001507; Comment: PrecursorMz=848.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 25 283.18 2 303.23 15 385.34 5 419.01 2 420 2 480.31 6 501.95 1 583.19 2 687.44 2 718.36 5 720.56 3 733.27 2 746.97 20 747.97 4 750.17 8 761.25 30 761.9 1 762.76 2 766.11 999 767.21 22 774.16 17 790.23 2 830.19 3 831.11 1 835.4 1 NAME: Phosphatidylserine 20 PRECURSORMZ: 854.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP(OCC(COC(CCC=CCC=CCC=CCC=CCCCCCC)=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)(O)=O)(N)C(O)=O INCHI: InChI=1S/C48H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27-30,33-36,44-45H,3-4,6,8-10,12,15,18,21,25-26,31-32,37-43,49H2,1-2H3,(H,52,53)(H,54,55)/b7-5-,13-11-,16-14-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- INCHIKEY: InChIKey=MQTOSJVFKKJCRP-OHJWJPDZSA-N COLLISIONENERGY: 30 FORMULA: C48H74NO10P RETENTIONTIME: 9.96 IONMODE: Negative Links: MassBank UT001508; Comment: PrecursorMz=854.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 302.95 35 419.42 11 438.98 290 440.01 30 457.08 76 463.18 17 463.83 20 481.01 18 489.05 11 593.65 13 766.95 999 767.87 379 772.38 20 795.76 13 797.34 22 802.42 13 853.88 13 NAME: Phosphatidylserine 22 PRECURSORMZ: 878.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CCC=CCC=CCC=CCCC(=O)OCC(OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)COP(O)(=O)OCC(C(O)=O)N)CC=CCC=CCC INCHI: InChI=1S/C50H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,46-47H,3-4,9-10,15-16,21-22,27-28,33-34,39-45,51H2,1-2H3,(H,54,55)(H,56,57)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- INCHIKEY: InChIKey=MQTOSJVFKKJCRP-OHJWJPDZSA-N COLLISIONENERGY: 30 FORMULA: C50H74NO10P RETENTIONTIME: 8.74 IONMODE: Negative Links: MassBank UT001509; Comment: PrecursorMz=878.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 283.37 6 327.14 19 463.03 167 481.04 27 671.85 6 746.91 3 766.2 2 791.01 999 791.97 13 NAME: Sphingomyelin d18 PRECURSORMZ: 763.6 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC(O)C(COP([O-1])(=O)OCC[N+1](C)(C)C)NC(CCCCCCCCCCCCCCC)=O)CCCCCCCCCCCCC INCHI: InChI=1S/C39H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37-38,42H,6-36H2,1-5H3,(H-,40,43,44,45)/t37-,38+/m1/s1 INCHIKEY: InChIKey=MQTOSJVFKKJCRP-OHJWJPDZSA-N COLLISIONENERGY: 30 FORMULA: C39H81N2O6P RETENTIONTIME: 23.31 IONMODE: Negative Links: MassBank UT001510; CAS 105976-74-7; LIPIDBANK PSP3095; Comment: PrecursorMz=763.6, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 281.36 24 282.3 28 283.18 21 301.14 33 303.19 27 328.82 53 331.18 14 394.23 22 472.03 29 478.08 23 479.99 18 673.94 9 675.41 102 676.42 50 677.03 22 682.95 29 689.3 999 703.4 10 713.52 37 NAME: Sphingomyelin d18 PRECURSORMZ: 791.63 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(P([O-1])(=O)OCC[N+1](C)(C)C)CC(NC(CCCCCCCCCCCCCCCCC)=O)C(CCCCCCCCCCCCCCC)O INCHI: InChI=1S/C41H85N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h39-40,44H,6-38H2,1-5H3,(H-,42,45,46,47)/t39-,40+/m1/s1 INCHIKEY: InChIKey=MQTOSJVFKKJCRP-OHJWJPDZSA-N COLLISIONENERGY: 30 FORMULA: C41H85N2O6P RETENTIONTIME: 32.2 IONMODE: Negative Links: MassBank UT001511; CAS 54353-32-1; Comment: PrecursorMz=791.63, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 24 283.18 5 283.91 17 285.11 10 304.15 6 418.19 4 418.98 26 420.24 19 421.13 30 423.31 4 439.16 7 458.17 14 553.15 10 700.86 8 702.27 52 703.11 144 704.14 258 704.93 24 709.04 6 713.52 3 717.4 999 730.57 4 733.15 5 741.54 3 777.18 2 NAME: Sphingomyelin d18 PRECURSORMZ: 761.58 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(OP([O-1])(=O)OCC[N+1](C)(C)C)C(NC(=O)CCCCCCCCCCCCCCC)C(O)C=CCCCCCCCCCCCCC INCHI: InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+/t37-,38+/m1/s1 INCHIKEY: InChIKey=MQTOSJVFKKJCRP-OHJWJPDZSA-N COLLISIONENERGY: 30 FORMULA: C39H79N2O6P RETENTIONTIME: 20.12 IONMODE: Negative Links: MassBank UT001512; CAS 536-14-1; LIPIDBANK PSP8006; Comment: PrecursorMz=761.58, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 255.33 3 281.12 2 283.16 1 327.05 1 419.28 1 452.02 1 673.43 1 687.24 999 687.87 26 702.2 3 NAME: Sphingomyelin d18 PRECURSORMZ: 775.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCC(=O)NC(C(C=CCCCCCCCCCCCCC)O)COP([O-1])(=O)OCC[N+1](C)(C)C)CCCCCCCCC INCHI: InChI=1S/C40H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(44)41-38(37-48-49(45,46)47-36-35-42(3,4)5)39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h31,33,38-39,43H,6-30,32,34-37H2,1-5H3,(H-,41,44,45,46)/b33-31+/t38-,39+/m1/s1 INCHIKEY: InChIKey=MQTOSJVFKKJCRP-OHJWJPDZSA-N COLLISIONENERGY: 30 FORMULA: C40H81N2O6P RETENTIONTIME: 24.1 IONMODE: Negative Links: MassBank UT001513; CAS 13053-57-1; Comment: PrecursorMz=775.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 251.23 16 280.71 15 282.22 11 283.26 57 286.32 11 327.17 14 329.2 94 330.27 25 363.15 23 438.19 15 443.99 9 445.28 11 462.01 44 463.21 43 464.1 19 504.5 39 568.62 16 701.36 999 716.48 9 NAME: Sphingomyelin d18 PRECURSORMZ: 789.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CC(C(COP([O-1])(=O)OCC[N+1](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC)O)CCCCCCCCCCCCC INCHI: InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b34-32+/t39-,40+/m1/s1 INCHIKEY: InChIKey=MQTOSJVFKKJCRP-OHJWJPDZSA-N COLLISIONENERGY: 30 FORMULA: C41H83N2O6P RETENTIONTIME: 28.06 IONMODE: Negative Links: MassBank UT001514; CAS 54336-69-5; LIPIDBANK PSP8005; Comment: PrecursorMz=789.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 670.6 3 702.25 1 715.31 999 716.04 4 730.03 4 730.76 1 NAME: Sphingomyelin d18 PRECURSORMZ: 845.68 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC=CC(O)C(NC(CCCCCCCCCCCCCCCCCCCCC)=O)COP([O-1])(=O)OCC[N+1](C)(C)C)CCCC INCHI: InChI=1S/C45H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h36,38,43-44,48H,6-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b38-36+/t43-,44+/m1/s1 INCHIKEY: InChIKey=MQTOSJVFKKJCRP-OHJWJPDZSA-N COLLISIONENERGY: 30 FORMULA: C45H91N2O6P RETENTIONTIME: 44.44 IONMODE: Negative Links: MassBank UT001515; Comment: PrecursorMz=845.68, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 563.66 8 618.12 4 644.67 9 744.53 4 758.25 16 759.46 8 766.2 10 771.46 999 786.22 5 809.05 33 814.32 8 846.92 10 NAME: Sphingomyelin d18 PRECURSORMZ: 759.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCC)CCCCCCCCCCC(=O)NC(COP([O-1])(=O)OCC[N+1](C)(C)C)C(O)C=CCCC=CCCCCCCCCC INCHI: InChI=1S/C39H77N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h22,24,30,32,37-38,42H,6-21,23,25-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b24-22+,32-30+/t37-,38+/m1/s1 INCHIKEY: InChIKey=MQTOSJVFKKJCRP-OHJWJPDZSA-N COLLISIONENERGY: 30 FORMULA: C39H77N2O6P RETENTIONTIME: 13.54 IONMODE: Negative Links: MassBank UT001516; LIPIDBANK PSP8007; Comment: PrecursorMz=759.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 253.1 10 278.73 55 435.95 52 637.82 40 685.28 999 700.22 20 NAME: Sphingomyelin d18 PRECURSORMZ: 787.6 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OC(C=CCCC=CCCCCCCCCC)C(COP([O-1])(=O)OCC[N+1](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC INCHI: InChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h24,26,32,34,39-40,44H,6-23,25,27-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b26-24+,34-32+/t39-,40+/m1/s1 INCHIKEY: InChIKey=MQTOSJVFKKJCRP-OHJWJPDZSA-N COLLISIONENERGY: 30 FORMULA: C41H81N2O6P RETENTIONTIME: 20.55 IONMODE: Negative Links: MassBank UT001517; Comment: PrecursorMz=787.6, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 24 250.91 2 281.12 11 282.37 6 417.09 18 417.93 14 418.95 3 420.38 1 423.62 1 435.36 2 436.34 3 477.4 1 523.03 1 558.88 1 661.02 1 667.16 1 699.16 56 700.15 169 701.26 30 705.15 2 713.21 999 714.01 2 726.85 9 727.69 4 728.29 2 NAME: Phosphatidylcholine 14 PRECURSORMZ: 764.52 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: [O-1]P(=O)(OCC(OC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCC)OCC[N+1](C)(C)C INCHI: InChI=1S/C38H76NO8P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-20-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3 INCHIKEY: InChIKey=MQTOSJVFKKJCRP-OHJWJPDZSA-N COLLISIONENERGY: 30 FORMULA: C38H76NO8P RETENTIONTIME: 19.29 IONMODE: Negative Links: MassBank UT001735; Comment: PrecursorMz=764.52, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 51 227.18 3 231.25 12 231.96 3 237.2 2 251.15 5 255.05 360 256.11 33 258.9 12 281.18 136 281.97 6 283.15 5 284.21 14 285.15 95 286.25 14 301.1 5 303.17 253 303.94 28 310.96 7 312.13 2 327.09 22 328.46 85 329.11 999 330.13 93 330.77 2 344.38 4 358.98 5 372.22 2 373.13 5 434.24 7 436.08 2 452.16 200 453.12 21 459.95 7 465.09 2 478.19 70 478.99 6 481.2 2 485.2 2 496.07 13 497.23 7 500.29 4 501.19 5 508.13 8 509.41 3 525.75 3 527.05 3 613.05 5 690.17 426 764.4 87 765.42 22 766.47 1 NAME: Phosphatidylcholine 14 PRECURSORMZ: 788.54 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP([O-1])(=O)OCC(OC(=O)CCC=CCC=CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)[N+1](C)(C)C INCHI: InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h21,23,27,29,38H,6-20,22,24-26,28,30-37H2,1-5H3/b23-21-,29-27- INCHIKEY: InChIKey=MQTOSJVFKKJCRP-OHJWJPDZSA-N COLLISIONENERGY: 30 FORMULA: C40H76NO8P RETENTIONTIME: 13.24 IONMODE: Negative Links: MassBank UT001736; Comment: PrecursorMz=788.54, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 253.34 3 279.15 12 281.23 7 283.3 13 325.03 6 327.77 9 329.35 7 478.25 3 524.19 4 680.84 2 701.13 2 714.18 999 715.2 8 729.06 6 738.42 3 NAME: Phosphatidylcholine 14 PRECURSORMZ: 814.55 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP([O-1])(=O)OCC(OC(=O)CCC=CCC=CCC=CCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)[N+1](C)(C)C INCHI: InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h20-21,23,25,29,31,40H,6-19,22,24,26-28,30,32-39H2,1-5H3/b21-20-,25-23-,31-29- INCHIKEY: InChIKey=MQTOSJVFKKJCRP-OHJWJPDZSA-N COLLISIONENERGY: 30 FORMULA: C42H78NO8P RETENTIONTIME: 14.61 IONMODE: Negative Links: MassBank UT001737; Comment: PrecursorMz=814.55, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 279.17 17 301.01 1 740.15 999 741.22 2 764.13 869 765 32 NAME: Phosphatidylcholine 14 PRECURSORMZ: 812.54 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP([O-1])(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)COC(=O)CCCCCCCCCCCCC)[N+1](C)(C)C INCHI: InChI=1S/C42H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h16,18,20-21,23,25,29,31,40H,6-15,17,19,22,24,26-28,30,32-39H2,1-5H3/b18-16-,21-20-,25-23-,31-29- INCHIKEY: InChIKey=MQTOSJVFKKJCRP-OHJWJPDZSA-N COLLISIONENERGY: 30 FORMULA: C42H76NO8P RETENTIONTIME: 12.17 IONMODE: Negative Links: MassBank UT001738; Comment: PrecursorMz=812.54, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 303.05 10 453.15 9 648.48 5 724.76 17 738.19 999 739.4 7 NAME: Phosphatidylcholine 14 PRECURSORMZ: 810.53 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP([O-1])(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCCC)COC(=O)CCCCCCCCCCCCC)[N+1](C)(C)C INCHI: InChI=1S/C42H74NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h10,12,16,18,20-21,23,25,29,31,40H,6-9,11,13-15,17,19,22,24,26-28,30,32-39H2,1-5H3/b12-10-,18-16-,21-20-,25-23-,31-29- INCHIKEY: InChIKey=AGOYDEPGAOXOCK-AVDMLEEESA-N COLLISIONENERGY: 30 FORMULA: C42H74NO8P RETENTIONTIME: 9.42 IONMODE: Negative Links: MassBank UT001739; Comment: PrecursorMz=810.53, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 419.25 80 499.09 30 711.54 39 722.89 24 727.04 20 728.65 15 736.15 999 737 15 751.23 35 790.74 22 791.63 47 NAME: Phosphatidylcholine 15 PRECURSORMZ: 778.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCC)CCCCCCCCC(=O)OCC(OC(CCCCCCCCCCCCCCC)=O)COP([O-1])(=O)OCC[N+1](C)(C)C INCHI: InChI=1S/C39H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40(3,4)5)35-45-38(41)31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37H,6-36H2,1-5H3 INCHIKEY: InChIKey=AGOYDEPGAOXOCK-AVDMLEEESA-N COLLISIONENERGY: 30 FORMULA: C39H78NO8P RETENTIONTIME: 22.86 IONMODE: Negative Links: MassBank UT001740; Comment: PrecursorMz=778.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 240.91 11 257.12 9 301.9 5 303.22 20 304.2 7 310.24 3 330.5 3 466.01 12 704.1 999 704.75 47 718.97 5 728.25 9 778.37 14 NAME: Phosphatidylcholine 15 PRECURSORMZ: 776.55 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCC)CCCCCCCCC(=O)OCC(OC(CCC=CCCCCCCCCCCC)=O)COP([O-1])(=O)OCC[N+1](C)(C)C INCHI: InChI=1S/C39H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40(3,4)5)35-45-38(41)31-29-27-25-23-21-19-17-15-13-11-9-7-2/h26,28,37H,6-25,27,29-36H2,1-5H3/b28-26- INCHIKEY: InChIKey=AGOYDEPGAOXOCK-AVDMLEEESA-N COLLISIONENERGY: 30 FORMULA: C39H76NO8P RETENTIONTIME: 15.49 IONMODE: Negative Links: MassBank UT001741; Comment: PrecursorMz=776.55, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 281.27 57 284.48 47 329.21 23 572.13 82 647.4 95 693.85 35 694.46 137 702.26 999 703.14 48 712.85 64 715.55 60 716.58 63 744.11 71 NAME: Phosphatidylcholine 15 PRECURSORMZ: 802.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC(OCC(OC(=O)CCC=CCC=CCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)=O)CCCCC INCHI: InChI=1S/C41H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42(3,4)5)37-47-40(43)33-31-29-27-25-23-19-17-15-13-11-9-7-2/h22,24,28,30,39H,6-21,23,25-27,29,31-38H2,1-5H3/b24-22-,30-28- INCHIKEY: InChIKey=AGOYDEPGAOXOCK-AVDMLEEESA-N COLLISIONENERGY: 30 FORMULA: C41H78NO8P RETENTIONTIME: 16.08 IONMODE: Negative Links: MassBank UT001742; Comment: PrecursorMz=802.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 279.55 3 478.4 8 714.93 2 728.08 999 728.78 31 741.76 36 742.41 3 743.05 2 745.51 5 NAME: Phosphatidylcholine 15 PRECURSORMZ: 826.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP([O-1])(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)COC(=O)CCCCCCCCCCCCCC)[N+1](C)(C)C INCHI: InChI=1S/C43H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-19-17-15-13-11-9-7-2/h16,18,21-22,24,26,30,32,41H,6-15,17,19-20,23,25,27-29,31,33-40H2,1-5H3/b18-16-,22-21-,26-24-,32-30- INCHIKEY: InChIKey=AGOYDEPGAOXOCK-AVDMLEEESA-N COLLISIONENERGY: 30 FORMULA: C43H78NO8P RETENTIONTIME: 14.88 IONMODE: Negative Links: MassBank UT001743; Comment: PrecursorMz=826.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 438.51 12 466.17 3 542.15 13 702.73 8 752.17 999 753.13 36 764.12 36 764.97 46 766.17 86 767.06 7 776.03 5 827.97 12 NAME: Phosphatidylcholine 15 PRECURSORMZ: 824.55 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP([O-1])(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCCC)COC(=O)CCCCCCCCCCCCCC)[N+1](C)(C)C INCHI: InChI=1S/C43H76NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-19-17-15-13-11-9-7-2/h10,12,16,18,21-22,24,26,30,32,41H,6-9,11,13-15,17,19-20,23,25,27-29,31,33-40H2,1-5H3/b12-10-,18-16-,22-21-,26-24-,32-30- INCHIKEY: InChIKey=AGOYDEPGAOXOCK-AVDMLEEESA-N COLLISIONENERGY: 30 FORMULA: C43H76NO8P RETENTIONTIME: 11.79 IONMODE: Negative Links: MassBank UT001744; Comment: PrecursorMz=824.55, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 280.95 11 345.06 5 417.36 11 479.97 4 590.94 10 620.01 9 742.73 7 750.07 999 751.2 73 NAME: Phosphatidylcholine 15 PRECURSORMZ: 850.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O INCHI: InChI=1S/C45H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,26,28,32,34,43H,6-7,9,11-13,15,17-19,22,25,27,29-31,33,35-42H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,28-26-,34-32- INCHIKEY: InChIKey=AGOYDEPGAOXOCK-AVDMLEEESA-N COLLISIONENERGY: 30 FORMULA: C45H78NO8P RETENTIONTIME: 13.54 IONMODE: Negative Links: MassBank UT001746; Comment: PrecursorMz=850.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 311.16 3 327.3 9 446.89 3 716.37 5 731.02 5 776.08 999 776.72 21 778.71 9 789.43 4 790.19 4 791.32 18 792.32 6 NAME: Phosphatidylcholine 16 PRECURSORMZ: 792.57 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC)CCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(CCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3 INCHIKEY: InChIKey=AGOYDEPGAOXOCK-AVDMLEEESA-N COLLISIONENERGY: 30 FORMULA: C40H80NO8P RETENTIONTIME: 26.96 IONMODE: Negative Links: MassBank UT001747; CAS 2644-64-6; LIPIDBANK PGP2015; Comment: PrecursorMz=792.57, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 255.1 6 283.19 6 284.5 1 285.2 1 285.84 1 303.14 3 327.53 1 329.13 4 330 1 462.4 1 480.12 4 508.08 1 647.29 1 673.13 1 718.16 999 718.84 3 733.12 7 NAME: Phosphatidylcholine 16 PRECURSORMZ: 790.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC)CCCCCC(OCC(OC(CCC=CCCCCCCCCCCC)=O)COP(OCC[N+1](C)(C)C)([O-1])=O)=O INCHI: InChI=1S/C40H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h27,29,38H,6-26,28,30-37H2,1-5H3/b29-27- INCHIKEY: InChIKey=AGOYDEPGAOXOCK-AVDMLEEESA-N COLLISIONENERGY: 30 FORMULA: C40H78NO8P RETENTIONTIME: 18.57 IONMODE: Negative Links: MassBank UT001748; Comment: PrecursorMz=790.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 35 231.12 1 250.16 1 253.15 7 255.13 3 276.92 1 281.16 12 282.33 4 283.22 4 284.56 3 285.42 3 286.13 1 307.11 1 311.38 1 327.07 1 327.99 5 329.13 31 330.09 3 331.65 1 392.68 1 460.11 1 461.76 1 464.27 1 477.69 1 478.3 3 479.13 2 479.97 1 508.28 1 526.32 2 645.14 2 671.29 1 699.01 1 716.16 999 716.86 3 731.21 6 744.54 2 NAME: Phosphatidylcholine 16 PRECURSORMZ: 818.25 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(C(=O)CCC=CCCCCCCCCCCCCC)C(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(=O)CCCCCCCCCCCCCCC 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/h29,31,40H,6-28,30,32-39H2,1-5H3/b31-29- INCHIKEY: InChIKey=AGOYDEPGAOXOCK-AVDMLEEESA-N COLLISIONENERGY: 30 FORMULA: C42H82NO8P RETENTIONTIME: 25.29 IONMODE: Negative Links: MassBank UT001750; Comment: PrecursorMz=818.25, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 255.16 4 281.1 11 462.28 1 480.11 1 672.95 1 744.11 999 744.86 1 759.23 8 NAME: Phosphatidylcholine 16 PRECURSORMZ: 816.75 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP([O-1])(=O)OCC(OC(=O)CCC=CCC=CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)[N+1](C)(C)C INCHI: InChI=1S/C42H80NO8P/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/h23,25,29,31,40H,6-22,24,26-28,30,32-39H2,1-5H3/b25-23-,31-29- INCHIKEY: InChIKey=AGOYDEPGAOXOCK-AVDMLEEESA-N COLLISIONENERGY: 30 FORMULA: C42H80NO8P RETENTIONTIME: 19.62 IONMODE: Negative Links: MassBank UT001751; Comment: PrecursorMz=816.75, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 255.39 1 279.2 6 390.72 1 480.44 2 554.11 1 697.57 1 742.17 999 742.93 5 757.23 3 NAME: Phosphatidylcholine 16 PRECURSORMZ: 814.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP([O-1])(=O)OCC(OC(=O)CCC=CCC=CCC=CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)[N+1](C)(C)C INCHI: InChI=1S/C42H78NO8P/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/h18,20,23,25,29,31,40H,6-17,19,21-22,24,26-28,30,32-39H2,1-5H3/b20-18-,25-23-,31-29- INCHIKEY: InChIKey=AGOYDEPGAOXOCK-AVDMLEEESA-N COLLISIONENERGY: 30 FORMULA: C42H78NO8P RETENTIONTIME: 16.32 IONMODE: Negative Links: MassBank UT001752; Comment: PrecursorMz=814.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 255.25 2 277.1 6 304.11 1 331.45 1 391.14 1 479.97 1 528.2 1 669.27 1 694.96 1 740.1 999 740.77 5 754.29 1 754.94 5 NAME: Phosphatidylcholine 16 PRECURSORMZ: 842.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCC)CCCC=CCC=CCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(CCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h21-22,25,27,31,33,42H,6-20,23-24,26,28-30,32,34-41H2,1-5H3/b22-21-,27-25-,33-31- INCHIKEY: InChIKey=AGOYDEPGAOXOCK-AVDMLEEESA-N COLLISIONENERGY: 30 FORMULA: C44H82NO8P RETENTIONTIME: 21.4 IONMODE: Negative Links: MassBank UT001753; Comment: PrecursorMz=842.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 255.41 1 305.09 8 305.71 1 390.88 1 480.34 1 530.06 1 553.83 1 697.23 1 723.23 1 768.15 999 768.79 6 783.04 6 792.16 12 792.79 1 802.99 1 NAME: Phosphatidylcholine 16 PRECURSORMZ: 840.22 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(CCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h16,18,21-22,25,27,31,33,42H,6-15,17,19-20,23-24,26,28-30,32,34-41H2,1-5H3/b18-16-,22-21-,27-25-,33-31- INCHIKEY: InChIKey=AGOYDEPGAOXOCK-AVDMLEEESA-N COLLISIONENERGY: 30 FORMULA: C44H80NO8P RETENTIONTIME: 18.11 IONMODE: Negative Links: MassBank UT001754; Comment: PrecursorMz=840.22, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 255.22 3 303.1 6 409.29 1 480.39 1 554.29 1 766.09 999 766.84 1 781.13 5 790.16 1 NAME: Phosphatidylcholine 16 PRECURSORMZ: 838.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCC)C(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O INCHI: InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h10,12,16,18,21-22,25,27,31,33,42H,6-9,11,13-15,17,19-20,23-24,26,28-30,32,34-41H2,1-5H3/b12-10-,18-16-,22-21-,27-25-,33-31- INCHIKEY: InChIKey=RXZBMPWDPOLZGW-XMRMVWPWSA-N COLLISIONENERGY: 30 FORMULA: C44H78NO8P RETENTIONTIME: 14.48 IONMODE: Negative Links: MassBank UT001755; Comment: PrecursorMz=838.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 254.83 1 257.07 1 283.14 1 301.04 6 479.99 1 526.08 1 694.31 1 719.12 1 720.18 1 764.15 999 778.84 5 779.45 1 NAME: Phosphatidylcholine 16 PRECURSORMZ: 866.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(=O)CCCCCCCCCCCCCCC)=CCC=CCC=CCCCCC INCHI: InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h14,16,20-21,23-24,27,29,33,35,44H,6-13,15,17-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b16-14-,21-20-,24-23-,29-27-,35-33- INCHIKEY: InChIKey=RXZBMPWDPOLZGW-XMRMVWPWSA-N COLLISIONENERGY: 30 FORMULA: C46H82NO8P RETENTIONTIME: 18.51 IONMODE: Negative Links: MassBank UT001756; CAS 202647-91-4; Comment: PrecursorMz=866.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 329.1 2 404.7 9 543.5 1 721.4 3 791.57 116 792.19 999 806.56 5 848.08 13 NAME: Phosphatidylcholine 16 PRECURSORMZ: 864.38 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)CCCCCCC INCHI: InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,33,35,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,29-27-,35-33- INCHIKEY: InChIKey=RXZBMPWDPOLZGW-XMRMVWPWSA-N COLLISIONENERGY: 30 FORMULA: C46H80NO8P RETENTIONTIME: 16.58 IONMODE: Negative Links: MassBank UT001757; CAS 83306-24-5; LIPIDBANK PGP3017; Comment: PrecursorMz=864.38, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 255.1 1 327.27 5 719.28 1 790.07 999 790.84 1 804.39 1 805.11 2 NAME: Phosphatidylcholine 16 PRECURSORMZ: 862.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CCC=CCC=CCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(=O)CCCCCCCCCCCCCCC)CC=CCC=CCC=C INCHI: InChI=1S/C47H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3,4)5)43-53-46(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h6,10,12,16,18,21-22,24-25,28,30,34,36,45H,1,7-9,11,13-15,17,19-20,23,26-27,29,31-33,35,37-44H2,2-5H3/b12-10-,18-16-,22-21-,25-24-,30-28-,36-34- INCHIKEY: InChIKey=RXZBMPWDPOLZGW-XMRMVWPWSA-N COLLISIONENERGY: 30 FORMULA: C47H80NO8P RETENTIONTIME: 13.63 IONMODE: Negative Links: MassBank UT001758; Comment: PrecursorMz=862.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 281.4 4 325.12 3 327.41 2 542.16 4 543.14 3 557.29 3 574.85 3 764.23 2 788.1 999 802.18 10 803.38 10 843.66 9 844.42 4 845.35 2 NAME: Phosphatidylcholine 16 PRECURSORMZ: 788.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(OP(OCC[N+1](C)(C)C)([O-1])=O)C(COC(=O)CCC=CCCCCCCCCCCC)OC(CCC=CCCCCCCCCCCC)=O INCHI: InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h26-29,38H,6-25,30-37H2,1-5H3/b28-26-,29-27- INCHIKEY: InChIKey=RXZBMPWDPOLZGW-XMRMVWPWSA-N COLLISIONENERGY: 30 FORMULA: C40H76NO8P RETENTIONTIME: 12.46 IONMODE: Negative Links: MassBank UT001759; Comment: PrecursorMz=788.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 27 259.91 8 279.08 159 280.16 150 281.09 142 282.56 25 283.25 149 284.1 139 284.9 29 286.38 13 303.06 31 304.26 30 305.29 15 310.15 19 324.96 8 326.89 250 328.03 145 329.21 88 476.21 20 477.22 142 478.11 23 491.48 31 507.32 75 712.05 6 714.1 999 738.28 176 765.21 16 770.17 7 NAME: Phosphatidylcholine 16 PRECURSORMZ: 816.58 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CC(OC(=O)CCC=CCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)C(=O)CCC=CCCCCCCCCCCC INCHI: InChI=1S/C42H80NO8P/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/h28-31,40H,6-27,32-39H2,1-5H3/b30-28-,31-29- INCHIKEY: InChIKey=RXZBMPWDPOLZGW-XMRMVWPWSA-N COLLISIONENERGY: 30 FORMULA: C42H80NO8P RETENTIONTIME: 18.77 IONMODE: Negative Links: MassBank UT001760; Comment: PrecursorMz=816.58, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 252.81 6 280.76 6 357.13 3 554.13 12 581.38 7 587.05 4 643.39 3 671.44 4 699.91 7 742.08 999 742.98 45 757.05 6 766.06 45 767.25 3 NAME: Phosphatidylcholine 16 PRECURSORMZ: 814.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP(OCC(COC(=O)CCC=CCCCCCCCCCCC)OC(=O)CCC=CCC=CCCCCCCCCCC)([O-1])=O)[N+1](C)(C)C INCHI: InChI=1S/C42H78NO8P/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/h23,25,28-31,40H,6-22,24,26-27,32-39H2,1-5H3/b25-23-,30-28-,31-29- INCHIKEY: InChIKey=RXZBMPWDPOLZGW-XMRMVWPWSA-N COLLISIONENERGY: 30 FORMULA: C42H78NO8P RETENTIONTIME: 13.49 IONMODE: Negative Links: MassBank UT001761; Comment: PrecursorMz=814.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 253.26 3 255 2 279.14 10 283.15 3 283.93 1 285.08 1 305.14 3 305.93 3 327.38 2 328.25 2 487.06 1 503.32 1 505.22 3 558.73 1 577.17 2 609.07 1 653.31 1 740.1 999 740.98 3 748.02 1 755.08 6 764.11 1 797.01 1 NAME: Phosphatidylcholine 16 PRECURSORMZ: 812.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COC(=O)CCC=CCCCCCCCCCCC)(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCC=CCC=CCC=CCCCCCCC INCHI: InChI=1S/C42H76NO8P/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/h18,20,23,25,28-31,40H,6-17,19,21-22,24,26-27,32-39H2,1-5H3/b20-18-,25-23-,30-28-,31-29- INCHIKEY: InChIKey=RXZBMPWDPOLZGW-XMRMVWPWSA-N COLLISIONENERGY: 30 FORMULA: C42H76NO8P RETENTIONTIME: 10.98 IONMODE: Negative Links: MassBank UT001762; Comment: PrecursorMz=812.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 259.06 9 261.28 7 284.23 6 302.98 41 304.15 164 304.75 5 306.04 20 326.8 8 327.46 34 328.2 6 329.15 27 377.35 25 482.86 13 487.21 7 500.02 34 525.14 33 526.16 7 549.4 8 581.72 8 738.16 999 739.37 11 762.08 353 763.29 23 NAME: Phosphatidylcholine 16 PRECURSORMZ: 838.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(=O)CCC=CCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)=O INCHI: InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h16,18,21-22,25,27,30-33,42H,6-15,17,19-20,23-24,26,28-29,34-41H2,1-5H3/b18-16-,22-21-,27-25-,32-30-,33-31- INCHIKEY: InChIKey=RXZBMPWDPOLZGW-XMRMVWPWSA-N COLLISIONENERGY: 30 FORMULA: C44H78NO8P RETENTIONTIME: 13.16 IONMODE: Negative Links: MassBank UT001763; Comment: PrecursorMz=838.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 303.08 19 438.66 10 764.15 999 764.77 15 779.06 6 788.21 6 NAME: Phosphatidylcholine 16 PRECURSORMZ: 836.54 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCC=CCCC(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)=O)CCCCCCC INCHI: InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h10,12,16,18,21-22,25,27,30-33,42H,6-9,11,13-15,17,19-20,23-24,26,28-29,34-41H2,1-5H3/b12-10-,18-16-,22-21-,27-25-,32-30-,33-31- INCHIKEY: InChIKey=RXZBMPWDPOLZGW-XMRMVWPWSA-N COLLISIONENERGY: 30 FORMULA: C44H76NO8P RETENTIONTIME: 9.22 IONMODE: Negative Links: MassBank UT001764; Comment: PrecursorMz=836.54, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 283.1 16 633.72 25 732.11 15 749.25 12 750.2 20 762.1 999 804.49 8 816.43 13 836.56 14 NAME: Phosphatidylcholine 16 PRECURSORMZ: 862.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCC)CCCCCC=CCCC(=O)OCC(COP([O-1])(=O)OCC[N+1](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C46H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,32-35,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-31,36-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,29-27-,34-32-,35-33- INCHIKEY: InChIKey=RXZBMPWDPOLZGW-XMRMVWPWSA-N COLLISIONENERGY: 30 FORMULA: C46H78NO8P RETENTIONTIME: 10.76 IONMODE: Negative Links: MassBank UT001765; Comment: PrecursorMz=862.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 327.34 11 504.28 2 583.04 2 656.07 4 778.5 2 788.1 999 802.92 4 NAME: Phosphatidylcholine 17 PRECURSORMZ: 830.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP([O-1])(=O)OCC(OC(=O)CCC=CCC=CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC)[N+1](C)(C)C INCHI: InChI=1S/C43H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h24,26,30,32,41H,6-23,25,27-29,31,33-40H2,1-5H3/b26-24-,32-30- INCHIKEY: InChIKey=RXZBMPWDPOLZGW-XMRMVWPWSA-N COLLISIONENERGY: 30 FORMULA: C43H82NO8P RETENTIONTIME: 23.65 IONMODE: Negative Links: MassBank UT001767; Comment: PrecursorMz=830.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 269.16 2 279.13 7 405.11 1 494.22 1 563.1 1 685.29 1 699.05 1 711.22 1 742.2 1 754.22 1 756.14 999 756.87 3 768.54 1 771.14 8 NAME: Phosphatidylcholine 17 PRECURSORMZ: 856.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCCCCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(CCC=CCC=CCC=CCCCCCCCCC)=O INCHI: InChI=1S/C45H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h22-23,26,28,32,34,43H,6-21,24-25,27,29-31,33,35-42H2,1-5H3/b23-22-,28-26-,34-32- INCHIKEY: InChIKey=RXZBMPWDPOLZGW-XMRMVWPWSA-N COLLISIONENERGY: 30 FORMULA: C45H84NO8P RETENTIONTIME: 24.88 IONMODE: Negative Links: MassBank UT001768; Comment: PrecursorMz=856.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 283.15 6 419.18 28 507.09 6 546.08 4 591.44 6 769.58 31 774.12 5 782.13 999 782.86 12 790.04 8 796.26 10 837.98 7 NAME: Phosphatidylcholine 17 PRECURSORMZ: 854.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(CCCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C45H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h16,18,22-23,26,28,32,34,43H,6-15,17,19-21,24-25,27,29-31,33,35-42H2,1-5H3/b18-16-,23-22-,28-26-,34-32- INCHIKEY: InChIKey=RXZBMPWDPOLZGW-XMRMVWPWSA-N COLLISIONENERGY: 30 FORMULA: C45H82NO8P RETENTIONTIME: 21.71 IONMODE: Negative Links: MassBank UT001769; Comment: PrecursorMz=854.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 269.49 1 303.22 21 770.48 1 778.75 9 780.1 999 780.76 10 793.48 3 794.45 4 795.2 5 823.89 2 NAME: Phosphatidylcholine 17 PRECURSORMZ: 852.57 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCCCCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O INCHI: InChI=1S/C45H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h10,12,16,18,22-23,26,28,32,34,43H,6-9,11,13-15,17,19-21,24-25,27,29-31,33,35-42H2,1-5H3/b12-10-,18-16-,23-22-,28-26-,34-32- INCHIKEY: InChIKey=FFGPTBGBLSHEPO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H80NO8P RETENTIONTIME: 17.68 IONMODE: Negative Links: MassBank UT001770; Comment: PrecursorMz=852.57, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 268.85 15 281.32 68 284.85 40 302.37 25 765.12 36 778.09 999 778.73 74 792.01 960 792.84 47 NAME: Phosphatidylcholine 17 PRECURSORMZ: 878.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCC)CCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C47H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3,4)5)43-53-46(49)39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,28,30,34,36,45H,6-7,9,11-13,15,17-19,21,23,26-27,29,31-33,35,37-44H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,30-28-,36-34- INCHIKEY: InChIKey=FFGPTBGBLSHEPO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H82NO8P RETENTIONTIME: 19.71 IONMODE: Negative Links: MassBank UT001771; Comment: PrecursorMz=878.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 5 306.09 13 741.79 32 742.44 62 798.86 35 804.14 999 NAME: Phosphatidylcholine 17 PRECURSORMZ: 828.58 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP(OCC(COC(=O)CCC=CCCCCCCCCCCCC)OC(=O)CCC=CCC=CCCCCCCCCCC)([O-1])=O)[N+1](C)(C)C INCHI: InChI=1S/C43H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h24,26,29-32,41H,6-23,25,27-28,33-40H2,1-5H3/b26-24-,31-29-,32-30- INCHIKEY: InChIKey=FFGPTBGBLSHEPO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H80NO8P RETENTIONTIME: 16.28 IONMODE: Negative Links: MassBank UT001772; Comment: PrecursorMz=828.58, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 278.96 10 390.98 3 594.98 3 740.15 12 741.21 9 746.05 4 754.13 999 754.85 9 755.48 4 769.04 4 778.18 3 NAME: Phosphatidylcholine 17 PRECURSORMZ: 876.58 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC)CCCCCCCCC=CCCC(=O)OCC(COP([O-1])(=O)OCC[N+1](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C47H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3,4)5)43-53-46(49)39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,28,30,33-36,45H,6-7,9,11-13,15,17-19,21,23,26-27,29,31-32,37-44H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,30-28-,35-33-,36-34- INCHIKEY: InChIKey=FFGPTBGBLSHEPO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H80NO8P RETENTIONTIME: 13.25 IONMODE: Negative Links: MassBank UT001773; Comment: PrecursorMz=876.58, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 1 802.26 999 NAME: Phosphatidylcholine 17 PRECURSORMZ: 826.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP(OCC(COC(=O)CCC=CCC=CCCCCCCCCC)OC(=O)CCC=CCC=CCCCCCCCCCC)([O-1])=O)[N+1](C)(C)C INCHI: InChI=1S/C43H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h23-26,29-32,41H,6-22,27-28,33-40H2,1-5H3/b25-23-,26-24-,31-29-,32-30- INCHIKEY: InChIKey=FFGPTBGBLSHEPO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H78NO8P RETENTIONTIME: 11.95 IONMODE: Negative Links: MassBank UT001774; Comment: PrecursorMz=826.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 255.03 15 347.02 39 658.83 27 728.47 19 751.5 229 752.22 999 753.19 60 775.6 39 776.36 18 NAME: Phosphatidylcholine 18 PRECURSORMZ: 820.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCCCCCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCCCCCCCCCCCCCC INCHI: InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3 INCHIKEY: InChIKey=FFGPTBGBLSHEPO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H84NO8P RETENTIONTIME: 35.89 IONMODE: Negative Links: MassBank UT001775; CAS 10589-48-7; Comment: PrecursorMz=820.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 254.88 2 255.51 2 269.09 1 283.23 5 286.37 1 311.22 5 329.11 9 330.11 1 507.88 3 602.88 1 620.22 1 672.95 1 675.06 1 692.84 1 723.05 1 742.37 1 746.17 999 746.93 4 761.11 8 761.77 1 NAME: Phosphatidylcholine 18 PRECURSORMZ: 846.62 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC)CCCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(CCCCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h31,33,42H,6-30,32,34-41H2,1-5H3/b33-31- INCHIKEY: InChIKey=FFGPTBGBLSHEPO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H86NO8P RETENTIONTIME: 33.71 IONMODE: Negative Links: MassBank UT001777; Comment: PrecursorMz=846.62, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 281.25 10 283.38 5 508.4 1 560.77 1 701.1 1 727.12 1 772.23 999 772.94 2 787.08 4 NAME: Phosphatidylcholine 18 PRECURSORMZ: 844.39 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC=CCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(CCCCCCCCCCCCCCCCC)=O)CCCC INCHI: InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,31,33,42H,6-24,26,28-30,32,34-41H2,1-5H3/b27-25-,33-31- INCHIKEY: InChIKey=FFGPTBGBLSHEPO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H84NO8P RETENTIONTIME: 27.5 IONMODE: Negative Links: MassBank UT001778; Comment: PrecursorMz=844.39, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 279.13 3 283.28 4 508.35 1 699.15 1 725.04 1 770.15 999 770.85 3 785.12 6 843.86 1 NAME: Phosphatidylcholine 18 PRECURSORMZ: 842.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC=CCC=CCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(CCCCCCCCCCCCCCCCC)=O)CCCC INCHI: InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h19,21,25,27,31,33,42H,6-18,20,22-24,26,28-30,32,34-41H2,1-5H3/b21-19-,27-25-,33-31- INCHIKEY: InChIKey=FFGPTBGBLSHEPO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H82NO8P RETENTIONTIME: 23.24 IONMODE: Negative Links: MassBank UT001779; Comment: PrecursorMz=842.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 479.91 5 701.06 2 768.18 999 774.34 10 783.16 13 798.46 2 NAME: Phosphatidylcholine 18 PRECURSORMZ: 872.64 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC(=O)OCC(OC(CCC=CCC=CCCCCCCCCCCCC)=O)COP(OCC[N+1](C)(C)C)([O-1])=O)CCCCCCCCC INCHI: InChI=1S/C46H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h27,29,33,35,44H,6-26,28,30-32,34,36-43H2,1-5H3/b29-27-,35-33- INCHIKEY: InChIKey=FFGPTBGBLSHEPO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H88NO8P RETENTIONTIME: 34.32 IONMODE: Negative Links: MassBank UT001780; Comment: PrecursorMz=872.64, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 785.35 62 795.27 61 797.64 39 798.3 999 811.96 32 821.92 33 822.56 68 NAME: Phosphatidylcholine 18 PRECURSORMZ: 870.62 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCC=CCC=CCC=CCCCCCCCCC)CCCCCCCCC INCHI: InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h22-23,27,29,33,35,44H,6-21,24-26,28,30-32,34,36-43H2,1-5H3/b23-22-,29-27-,35-33- INCHIKEY: InChIKey=FFGPTBGBLSHEPO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H86NO8P RETENTIONTIME: 29.1 IONMODE: Negative Links: MassBank UT001781; Comment: PrecursorMz=870.62, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 305.02 9 436.08 4 724.63 2 783.03 5 795.62 122 796.25 999 811.24 9 NAME: Phosphatidylcholine 18 PRECURSORMZ: 868.24 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)CCCCCCCCC INCHI: InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h16,18,22-23,27,29,33,35,44H,6-15,17,19-21,24-26,28,30-32,34,36-43H2,1-5H3/b18-16-,23-22-,29-27-,35-33- INCHIKEY: InChIKey=FFGPTBGBLSHEPO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H84NO8P RETENTIONTIME: 25.95 IONMODE: Negative Links: MassBank UT001782; Comment: PrecursorMz=868.24, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 2 794.19 999 808.89 4 NAME: Phosphatidylcholine 18 PRECURSORMZ: 866.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCC)CCCCCCCCC INCHI: InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h10,12,16,18,22-23,27,29,33,35,44H,6-9,11,13-15,17,19-21,24-26,28,30-32,34,36-43H2,1-5H3/b12-10-,18-16-,23-22-,29-27-,35-33- INCHIKEY: InChIKey=FFGPTBGBLSHEPO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H82NO8P RETENTIONTIME: 21.64 IONMODE: Negative Links: MassBank UT001783; Comment: PrecursorMz=866.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 280.62 2 508.36 3 584.06 8 779.12 6 792.13 999 807.2 12 NAME: Phosphatidylcholine 18 PRECURSORMZ: 894.62 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CCC=CCCC(=O)OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(OCC[N+1](C)(C)C)([O-1])=O)CC=CCC=CCC=CCCCCC INCHI: InChI=1S/C48H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,29,31,35,37,46H,6-13,15,17-19,21,23,26-28,30,32-34,36,38-45H2,1-5H3/b16-14-,22-20-,25-24-,31-29-,37-35- INCHIKEY: InChIKey=FFGPTBGBLSHEPO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C48H86NO8P RETENTIONTIME: 26.31 IONMODE: Negative Links: MassBank UT001784; CAS 202647-93-6; Comment: PrecursorMz=894.62, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 329.14 10 442.94 6 548.18 27 569.77 6 749.11 9 754.18 18 806.26 12 814.78 11 818.87 17 819.63 70 820.26 999 NAME: Phosphatidylcholine 18 PRECURSORMZ: 892.22 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CCCC(=O)OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(OCC[N+1](C)(C)C)([O-1])=O)CC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,35,37,46H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-34,36,38-45H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,31-29-,37-35- INCHIKEY: InChIKey=DQMZLTXERSFNPB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C48H84NO8P RETENTIONTIME: 23.99 IONMODE: Negative Links: MassBank UT001785; CAS 128134-51-0; Comment: PrecursorMz=892.22, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 5 283.42 3 421.22 3 818.07 999 818.8 26 832.62 5 NAME: Phosphatidylcholine 18 PRECURSORMZ: 842.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC=CCC=CCCCCCCCCCC)(OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)=O INCHI: InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,30-33,42H,6-24,26,28-29,34-41H2,1-5H3/b27-25-,32-30-,33-31- INCHIKEY: InChIKey=DQMZLTXERSFNPB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H82NO8P RETENTIONTIME: 18.67 IONMODE: Negative Links: MassBank UT001786; Comment: PrecursorMz=842.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 256.12 1 279.18 6 281.18 1 304.47 1 488.03 1 504.21 1 506.16 1 696.55 1 697.36 1 723.46 1 766.53 4 768.1 999 768.93 1 783.1 6 792.05 10 792.69 1 802.51 1 NAME: Phosphatidylcholine 18 PRECURSORMZ: 866.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCC=CCC=CCC=CCC=CCCC(=O)OC(COP([O-1])(=O)OCC[N+1](C)(C)C)COC(CCC=CCCCCCCCCCCCCC)=O)CC INCHI: InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h16,18,22-23,27,29,32-35,44H,6-15,17,19-21,24-26,28,30-31,36-43H2,1-5H3/b18-16-,23-22-,29-27-,34-32-,35-33- INCHIKEY: InChIKey=DQMZLTXERSFNPB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H82NO8P RETENTIONTIME: 17.36 IONMODE: Negative Links: MassBank UT001787; Comment: PrecursorMz=866.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 5 536.5 15 774.13 14 778.72 44 792.13 999 848.02 56 NAME: Phosphatidylcholine 18 PRECURSORMZ: 890.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCC=CCC=CCC=CCC=CCC=CCC)C(OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP([O-1])(=O)OCC[N+1](C)(C)C)=O INCHI: InChI=1S/C48H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,34-37,46H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-33,38-45H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,31-29-,36-34-,37-35- INCHIKEY: InChIKey=DQMZLTXERSFNPB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C48H82NO8P RETENTIONTIME: 15.95 IONMODE: Negative Links: MassBank UT001788; Comment: PrecursorMz=890.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 283.29 4 292.98 3 327.31 2 744.74 2 816.16 999 830.99 10 NAME: Phosphatidylcholine 18 PRECURSORMZ: 866.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCC=CCCCCCCCCC)=CCCC(OC(COP([O-1])(=O)OCC[N+1](C)(C)C)COC(=O)CCC=CCC=CCCCCCCCCCC)=O INCHI: InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h22-23,26-29,32-35,44H,6-21,24-25,30-31,36-43H2,1-5H3/b23-22-,28-26-,29-27-,34-32-,35-33- INCHIKEY: InChIKey=DQMZLTXERSFNPB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H82NO8P RETENTIONTIME: 15.18 IONMODE: Negative Links: MassBank UT001789; Comment: PrecursorMz=866.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 2 258.98 73 792.15 999 NAME: Phosphatidylcholine 18 PRECURSORMZ: 862.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCC)=CCC=CCCC(=O)OCC(COP([O-1])(=O)OCC[N+1](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCC INCHI: InChI=1S/C46H78NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h10,12,16,18,22-23,26-29,32-35,44H,6-9,11,13-15,17,19-21,24-25,30-31,36-43H2,1-5H3/b12-10-,18-16-,23-22-,28-26-,29-27-,34-32-,35-33- INCHIKEY: InChIKey=DQMZLTXERSFNPB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H78NO8P RETENTIONTIME: 10.2 IONMODE: Negative Links: MassBank UT001790; Comment: PrecursorMz=862.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 300.99 1 303.32 7 327.37 2 536.74 3 788.09 999 795.45 3 802.49 1 803.12 2 NAME: Phosphatidylcholine 18 PRECURSORMZ: 838.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC=CCC=CCC=CCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(CCC=CCC=CCCCCCCCCCC)=O)CCCC INCHI: InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18,20,24-27,30-33,42H,6-17,19,21-23,28-29,34-41H2,1-5H3/b20-18-,26-24-,27-25-,32-30-,33-31- INCHIKEY: InChIKey=DQMZLTXERSFNPB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H78NO8P RETENTIONTIME: 11.17 IONMODE: Negative Links: MassBank UT001792; Comment: PrecursorMz=838.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 277.22 7 279.02 3 282.94 3 501.96 7 580.8 2 730.63 4 751.43 2 761.94 1 763.38 52 764.14 999 779.38 3 788.02 94 788.69 4 NAME: Phosphatidylcholine 19 PRECURSORMZ: 860.64 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCC(=O)OCC(OC(=O)CCC=CCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)CCCCCC INCHI: InChI=1S/C45H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h32,34,43H,6-31,33,35-42H2,1-5H3/b34-32- INCHIKEY: InChIKey=DQMZLTXERSFNPB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H88NO8P RETENTIONTIME: 38.05 IONMODE: Negative Links: MassBank UT001793; Comment: PrecursorMz=860.64, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 311.22 12 419.03 13 770.64 13 786.15 999 798.69 56 824.04 33 825.31 33 NAME: Phosphatidylcholine 19 PRECURSORMZ: 858.62 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCC=CCC=CCCCCCCCCCC)CCCCCC INCHI: InChI=1S/C45H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h26,28,32,34,43H,6-25,27,29-31,33,35-42H2,1-5H3/b28-26-,34-32- INCHIKEY: InChIKey=DQMZLTXERSFNPB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H86NO8P RETENTIONTIME: 32.01 IONMODE: Negative Links: MassBank UT001794; Comment: PrecursorMz=858.62, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 279.03 5 297.32 6 311.31 1 365.09 1 521.89 1 739.15 2 776.11 5 784.18 999 784.85 6 799.06 6 NAME: Phosphatidylcholine 19 PRECURSORMZ: 906.62 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CCCC(=O)OC(COC(CCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+1](C)(C)C)([O-1])=O)CC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C49H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50(3,4)5)45-55-48(51)41-39-37-35-33-31-29-27-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25-26,30,32,36,38,47H,6-7,9,11-13,15,17-19,21,23-24,27-29,31,33-35,37,39-46H2,1-5H3/b10-8-,16-14-,22-20-,26-25-,32-30-,38-36- INCHIKEY: InChIKey=DQMZLTXERSFNPB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C49H86NO8P RETENTIONTIME: 27.75 IONMODE: Negative Links: MassBank UT001795; Comment: PrecursorMz=906.62, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 4 418.11 14 831.5 13 832.14 999 869.89 11 NAME: Phosphatidylcholine 19 PRECURSORMZ: 856.51 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC=CCC=CCCCCCCCCCC)(OC(COC(=O)CCC=CCCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)=O INCHI: InChI=1S/C45H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h26,28,31-34,43H,6-25,27,29-30,35-42H2,1-5H3/b28-26-,33-31-,34-32- INCHIKEY: InChIKey=DQMZLTXERSFNPB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H84NO8P RETENTIONTIME: 22.48 IONMODE: Negative Links: MassBank UT001796; Comment: PrecursorMz=856.51, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 25 262.22 44 283.15 416 284.17 66 327.1 120 418.62 97 419.27 472 420.2 99 437.37 55 462.93 108 463.8 79 506.43 57 546.08 999 546.98 72 572.3 36 590.03 550 591.15 40 764.16 37 768.95 936 770.11 412 774.19 47 780.54 23 781.58 146 782.22 924 821.38 30 837.43 69 NAME: Phosphatidylcholine 20 PRECURSORMZ: 872.64 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCCC(OC(COC(CCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+1](C)(C)C)([O-1])=O)=O)=CCCCCCCCCCC INCHI: InChI=1S/C46H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h27,29,33,35,44H,6-26,28,30-32,34,36-43H2,1-5H3/b29-27-,35-33- INCHIKEY: InChIKey=DQMZLTXERSFNPB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H88NO8P RETENTIONTIME: 36.24 IONMODE: Negative Links: MassBank UT001797; Comment: PrecursorMz=872.64, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 1 798.23 999 NAME: Phosphatidylcholine 20 PRECURSORMZ: 896.64 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CCC=CCC=CCC=CCCC(=O)OC(COC(CCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+1](C)(C)C)([O-1])=O)CCCCCC INCHI: InChI=1S/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19,23,25,29,31,35,37,46H,6-16,18,20-22,24,26-28,30,32-34,36,38-45H2,1-5H3/b19-17-,25-23-,31-29-,37-35- INCHIKEY: InChIKey=DQMZLTXERSFNPB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C48H88NO8P RETENTIONTIME: 34.64 IONMODE: Negative Links: MassBank UT001798; Comment: PrecursorMz=896.64, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 2 809.4 44 822.2 999 NAME: Phosphatidylcholine 20 PRECURSORMZ: 920.64 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C=CCCC(OC(COP([O-1])(=O)OCC[N+1](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCCCC)=O)C=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C50H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25,27,31,33,37,39,48H,6-7,9,11-13,15,17-19,21,23-24,26,28-30,32,34-36,38,40-47H2,1-5H3/b10-8-,16-14-,22-20-,27-25-,33-31-,39-37- INCHIKEY: InChIKey=DQMZLTXERSFNPB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C50H88NO8P RETENTIONTIME: 32.57 IONMODE: Negative Links: MassBank UT001799; CAS 104574-53-0; Comment: PrecursorMz=920.64, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 3 455.88 44 794.21 28 846.17 999 NAME: Phosphatidylcholine 20 PRECURSORMZ: 918.62 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCC=CCCC(OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)=O)C INCHI: InChI=1S/C50H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25,27,31,33,36-39,48H,6-7,9,11-13,15,17-19,21,23-24,26,28-30,32,34-35,40-47H2,1-5H3/b10-8-,16-14-,22-20-,27-25-,33-31-,38-36-,39-37- INCHIKEY: InChIKey=VMXUWOKSQNHOCA-UKTHLTGXSA-N COLLISIONENERGY: 30 FORMULA: C50H86NO8P RETENTIONTIME: 21.94 IONMODE: Negative Links: MassBank UT001800; Comment: PrecursorMz=918.62, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 3 844.17 999 857.76 159 861.48 356 NAME: Phosphatidylcholine 20 PRECURSORMZ: 916.6 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: P(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COC(=O)CCC=CCC=CCCCCCCCCCCCC)(OCC[N+1](C)(C)C)([O-1])=O INCHI: InChI=1S/C50H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25,27,30-33,36-39,48H,6-7,9,11-13,15,17-19,21,23-24,26,28-29,34-35,40-47H2,1-5H3/b10-8-,16-14-,22-20-,27-25-,32-30-,33-31-,38-36-,39-37- INCHIKEY: InChIKey=VMXUWOKSQNHOCA-UKTHLTGXSA-N COLLISIONENERGY: 30 FORMULA: C50H84NO8P RETENTIONTIME: 16.69 IONMODE: Negative Links: MassBank UT001801; Comment: PrecursorMz=916.6, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 1 842.18 999 NAME: Phosphatidylcholine 22 PRECURSORMZ: 900.67 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CCCCCCCCCCC)CC=CCCC(OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(CCCCCCCCCCCCCCCCCCCCC)=O)=O INCHI: InChI=1S/C48H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h29,31,35,37,46H,6-28,30,32-34,36,38-45H2,1-5H3/b31-29-,37-35- INCHIKEY: InChIKey=VMXUWOKSQNHOCA-UKTHLTGXSA-N COLLISIONENERGY: 30 FORMULA: C48H92NO8P RETENTIONTIME: 44.07 IONMODE: Negative Links: MassBank UT001802; Comment: PrecursorMz=900.67, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 4 636.4 23 736.74 41 825.63 32 826.24 999 NAME: Phosphatidylcholine alkenyl 16 PRECURSORMZ: 776.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCC=COCC(COP([O-1])(=O)OCC[N+1](C)(C)C)OC(=O)CCCCCCCCCCCCCCC)C INCHI: InChI=1S/C40H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h32,35,39H,6-31,33-34,36-38H2,1-5H3/b35-32+ INCHIKEY: InChIKey=VMXUWOKSQNHOCA-UKTHLTGXSA-N COLLISIONENERGY: 30 FORMULA: C40H80NO7P RETENTIONTIME: 30.82 IONMODE: Negative Links: MassBank UT001803; CAS 115724-39-5; Comment: PrecursorMz=776.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 29 228.97 6 231.12 13 251 5 251.99 2 268.37 3 283.2 67 284.14 17 285.17 96 286.22 16 293.15 2 327.18 121 329.08 999 330.18 108 331.14 2 403.31 7 446.17 68 447.04 8 447.94 15 464.12 431 465.19 59 466.17 156 467.23 10 508.3 4 554 4 661.8 6 685.83 8 702.19 234 702.84 1 712.79 6 NAME: Phosphatidylcholine alkenyl 16 PRECURSORMZ: 824.58 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC=CCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h16,18,22-23,25,27,31,33,36,39,43H,6-15,17,19-21,24,26,28-30,32,34-35,37-38,40-42H2,1-5H3/b18-16-,23-22-,27-25-,33-31-,39-36+ INCHIKEY: InChIKey=VMXUWOKSQNHOCA-UKTHLTGXSA-N COLLISIONENERGY: 30 FORMULA: C44H80NO7P RETENTIONTIME: 21.13 IONMODE: Negative Links: MassBank UT001804; Comment: PrecursorMz=824.58, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 281.13 9 302.85 10 476.75 5 499.23 3 714.24 4 734.96 3 737.32 7 740.72 2 742.15 6 746.68 7 750.1 999 750.84 3 765.45 9 768.25 6 783.84 5 NAME: Phosphatidylcholine alkenyl 16 PRECURSORMZ: 848.58 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCC=COCC(OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)COP(OCC[N+1](C)(C)C)([O-1])=O)CCCCCCC INCHI: InChI=1S/C46H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,27,29,33,35,38,41,45H,6-7,9,11-13,15,17-19,21,23,26,28,30-32,34,36-37,39-40,42-44H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,29-27-,35-33-,41-38+ INCHIKEY: InChIKey=VMXUWOKSQNHOCA-UKTHLTGXSA-N COLLISIONENERGY: 30 FORMULA: C46H80NO7P RETENTIONTIME: 19.05 IONMODE: Negative Links: MassBank UT001805; CAS 203580-97-6; Comment: PrecursorMz=848.58, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 303.21 5 567.89 4 585.9 6 591.84 3 738.16 4 738.88 4 754.63 3 766.26 2 774.1 999 774.78 6 789.16 3 NAME: Phosphatidylcholine alkenyl 18 PRECURSORMZ: 852.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C=CCC=CCC=CCC=CCCCCCC)CC(OC(COC=CCCCCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)=O INCHI: InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h16,18,22,24,27,29,33,35,38,41,45H,6-15,17,19-21,23,25-26,28,30-32,34,36-37,39-40,42-44H2,1-5H3/b18-16-,24-22-,29-27-,35-33-,41-38+ INCHIKEY: InChIKey=VMXUWOKSQNHOCA-UKTHLTGXSA-N COLLISIONENERGY: 30 FORMULA: C46H84NO7P RETENTIONTIME: 29.14 IONMODE: Negative Links: MassBank UT001806; Comment: PrecursorMz=852.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 388.96 19 589.63 35 643.66 16 742.06 97 743.32 17 778.17 999 778.86 26 NAME: Phosphatidylcholine alkyl 16 PRECURSORMZ: 778.6 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCC)COCC(OC(CCCCCCCCCCCCCCC)=O)COP([O-1])(=O)OCC[N+1](C)(C)C INCHI: InChI=1S/C40H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h39H,6-38H2,1-5H3 INCHIKEY: InChIKey=VMXUWOKSQNHOCA-UKTHLTGXSA-N COLLISIONENERGY: 30 FORMULA: C40H82NO7P RETENTIONTIME: 33.1 IONMODE: Negative Links: MassBank UT001807; CAS 64710-48-1; Comment: PrecursorMz=778.6, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 285.36 23 311.35 3 323.2 8 329.03 211 330.12 28 359.34 10 405.34 4 416.83 8 436.31 8 446.42 11 447.93 14 466.34 117 467.45 16 468.24 4 479.89 3 574.96 6 593.57 4 679.38 13 704.28 999 709.67 3 718.37 15 749 5 754.79 8 NAME: Phosphatidylcholine alkyl 16 PRECURSORMZ: 802.6 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)=CCCCCCCCCCC INCHI: InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h23,25,29,31,41H,6-22,24,26-28,30,32-40H2,1-5H3/b25-23-,31-29- INCHIKEY: InChIKey=VMXUWOKSQNHOCA-UKTHLTGXSA-N COLLISIONENERGY: 30 FORMULA: C42H82NO7P RETENTIONTIME: 24.85 IONMODE: Negative Links: MassBank UT001808; Comment: PrecursorMz=802.6, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 4 297.03 9 339.06 17 728.24 999 729.26 6 NAME: Phosphatidylcholine alkyl 16 PRECURSORMZ: 826.6 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP([O-1])(=O)OCC[N+1](C)(C)C INCHI: InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h16,18,22-23,25,27,31,33,43H,6-15,17,19-21,24,26,28-30,32,34-42H2,1-5H3/b18-16-,23-22-,27-25-,33-31- INCHIKEY: InChIKey=VMXUWOKSQNHOCA-UKTHLTGXSA-N COLLISIONENERGY: 30 FORMULA: C44H82NO7P RETENTIONTIME: 22.97 IONMODE: Negative Links: MassBank UT001809; Comment: PrecursorMz=826.6, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 303.09 11 357.21 8 597.86 4 622.2 3 653.06 4 728.21 15 745.07 2 747.55 4 752.15 999 753.04 25 765.83 7 767.42 9 768.13 4 806.28 6 NAME: Phosphatidylcholine alkyl 16 PRECURSORMZ: 852.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCOCC(COP([O-1])(=O)OCC[N+1](C)(C)C)OC(CCC=CCC=CCC=CCC=CCC=CCCCCC)=O)CCCCCCCCCCCCC INCHI: InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,27,29,33,35,45H,6-13,15,17-19,21,23,26,28,30-32,34,36-44H2,1-5H3/b16-14-,22-20-,25-24-,29-27-,35-33- INCHIKEY: InChIKey=VMXUWOKSQNHOCA-UKTHLTGXSA-N COLLISIONENERGY: 30 FORMULA: C46H84NO7P RETENTIONTIME: 23.43 IONMODE: Negative Links: MassBank UT001810; Comment: PrecursorMz=852.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 4 303.96 12 423.96 7 542.68 18 778.26 999 NAME: Phosphatidylcholine alkyl 16 PRECURSORMZ: 850.6 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCOCC(COP([O-1])(=O)OCC[N+1](C)(C)C)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)CCCCCCCCCCCCC INCHI: InChI=1S/C46H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,27,29,33,35,45H,6-7,9,11-13,15,17-19,21,23,26,28,30-32,34,36-44H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,29-27-,35-33- INCHIKEY: InChIKey=VMXUWOKSQNHOCA-UKTHLTGXSA-N COLLISIONENERGY: 30 FORMULA: C46H82NO7P RETENTIONTIME: 21.19 IONMODE: Negative Links: MassBank UT001811; CAS 133161-97-4; Comment: PrecursorMz=850.6, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 327.09 12 458.55 15 466.29 9 735.73 6 740.16 5 757.03 5 768.16 31 776.18 999 790.39 15 791.24 7 NAME: Phosphatidylcholine alkyl 18 PRECURSORMZ: 806.63 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C[N+1](C)(C)CCOP(OCC(OC(=O)CCCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCCCC)([O-1])=O INCHI: InChI=1S/C42H86NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h41H,6-40H2,1-5H3 INCHIKEY: InChIKey=VMXUWOKSQNHOCA-UKTHLTGXSA-N COLLISIONENERGY: 30 FORMULA: C42H86NO7P RETENTIONTIME: 42.15 IONMODE: Negative Links: MassBank UT001812; CAS 93598-05-1; Comment: PrecursorMz=806.63, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 331.2 36 359.18 110 360.23 37 408.94 7 642.37 14 732.24 999 733.18 40 746.56 22 747.39 12 757.3 31 762.98 13 NAME: Phosphatidylcholine alkyl 18 PRECURSORMZ: 830.63 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(OC(=O)CCC=CCC=CCCCCCCCCCC)COP([O-1])(=O)OCC[N+1](C)(C)C)OCCCCCCCCCCCCCCCCCC INCHI: InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,31,33,43H,6-24,26,28-30,32,34-42H2,1-5H3/b27-25-,33-31- INCHIKEY: InChIKey=VMXUWOKSQNHOCA-UKTHLTGXSA-N COLLISIONENERGY: 30 FORMULA: C44H86NO7P RETENTIONTIME: 33.37 IONMODE: Negative Links: MassBank UT001813; Comment: PrecursorMz=830.63, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 279.24 7 328.23 19 329.32 6 519.4 6 520.46 10 624.68 16 665.21 21 747.71 24 756.16 999 757.11 112 771.53 12 772.38 7 773.14 6 NAME: Phosphatidylcholine alkyl 18 PRECURSORMZ: 854.62 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCC=CCC=CCC=CCC=CCCC(OC(COP([O-1])(=O)OCC[N+1](C)(C)C)COCCCCCCCCCCCCCCCCCC)=O)CC INCHI: InChI=1S/C46H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h16,18,22,24,27,29,33,35,45H,6-15,17,19-21,23,25-26,28,30-32,34,36-44H2,1-5H3/b18-16-,24-22-,29-27-,35-33- INCHIKEY: InChIKey=VAOCPAMSLUNLGC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H86NO7P RETENTIONTIME: 31.29 IONMODE: Negative Links: MassBank UT001814; Comment: PrecursorMz=854.62, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 305.28 15 648.58 16 730.91 27 772.33 24 780.13 999 780.77 21 794.08 20 797.03 13 NAME: Phosphatidylcholine alkyl 18 PRECURSORMZ: 878.63 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCOCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP([O-1])(=O)OCC[N+1](C)(C)C)CCCCCCCCCCCC INCHI: InChI=1S/C48H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25-26,29,31,35,37,47H,6-7,9,11-13,15,17-19,21,23-24,27-28,30,32-34,36,38-46H2,1-5H3/b10-8-,16-14-,22-20-,26-25-,31-29-,37-35- INCHIKEY: InChIKey=VAOCPAMSLUNLGC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C48H86NO7P RETENTIONTIME: 29.18 IONMODE: Negative Links: MassBank UT001815; CAS 139406-71-6; Comment: PrecursorMz=878.63, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 354.77 128 436.91 127 501.81 44 557.22 95 581.29 95 764.55 226 766.21 42 783.21 176 784.38 57 795.9 31 804.16 999 820.09 103 NAME: Phosphatidylcholine alkyl 18 PRECURSORMZ: 804.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C[N+1](C)(C)CCOP([O-1])(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)COCCCC=CCCCCCCCCCCCCC INCHI: InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h28,30,41H,6-27,29,31-40H2,1-5H3/b30-28- INCHIKEY: InChIKey=VAOCPAMSLUNLGC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H84NO7P RETENTIONTIME: 30.53 IONMODE: Negative Links: MassBank UT001816; Comment: PrecursorMz=804.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 255.15 6 329.19 2 330.07 6 492.23 4 656.61 4 658.78 5 680.88 4 722.04 6 727.85 8 730.16 999 731.5 5 745.12 10 NAME: Phosphatidylcholine lyso 15 PRECURSORMZ: 540.33 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCC(=O)OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C INCHI: InChI=1S/C23H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24(2,3)4/h22,25H,5-21H2,1-4H3 INCHIKEY: InChIKey=VAOCPAMSLUNLGC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C23H48NO7P RETENTIONTIME: 2.26 IONMODE: Negative Links: MassBank UT001817; CAS 17364-10-2; Comment: PrecursorMz=540.33, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 341.76 7 342.91 3 395.23 5 439.98 5 442.46 5 466.13 999 478.13 7 480.13 20 481.29 3 482.97 5 508.96 3 539.54 7 NAME: Phosphatidylcholine lyso 16 PRECURSORMZ: 554.54 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCC(=O)OC(CO)COP([O-1])(=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)32-23(21-26)22-31-33(28,29)30-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 INCHIKEY: InChIKey=VAOCPAMSLUNLGC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C24H50NO7P RETENTIONTIME: 2.61 IONMODE: Negative Links: MassBank UT001818; CAS 117994-54-4; Comment: PrecursorMz=554.54, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 4 255.18 1 391.11 1 480.1 999 495.08 4 NAME: Phosphatidylcholine lyso 16 PRECURSORMZ: 552.33 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCC=CCCC(=O)OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C INCHI: InChI=1S/C24H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)32-23(21-26)22-31-33(28,29)30-20-19-25(2,3)4/h15-16,23,26H,5-14,17-22H2,1-4H3/b16-15- INCHIKEY: InChIKey=VAOCPAMSLUNLGC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C24H48NO7P RETENTIONTIME: 2.02 IONMODE: Negative Links: MassBank UT001819; Comment: PrecursorMz=552.33, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 216.75 2 283.24 2 326.93 7 411.34 1 426.48 6 455.18 4 469.63 2 475.74 3 478.12 999 491.72 3 493.55 3 509.4 2 NAME: Phosphatidylcholine lyso 17 PRECURSORMZ: 568.36 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCCC(=O)OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C INCHI: InChI=1S/C25H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26(2,3)4/h24,27H,5-23H2,1-4H3 INCHIKEY: InChIKey=VAOCPAMSLUNLGC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C25H52NO7P RETENTIONTIME: 2.85 IONMODE: Negative Links: MassBank UT001820; CAS 68659-01-8; Comment: PrecursorMz=568.36, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 255.09 5 393.23 7 462.88 30 480.79 36 486.62 22 494.1 999 508.32 9 536.14 6 NAME: Phosphatidylcholine lyso 17 PRECURSORMZ: 566.35 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCC=CCCC(=O)OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C INCHI: InChI=1S/C25H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26(2,3)4/h16-17,24,27H,5-15,18-23H2,1-4H3/b17-16- INCHIKEY: InChIKey=VAOCPAMSLUNLGC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C25H50NO7P RETENTIONTIME: 2.36 IONMODE: Negative Links: MassBank UT001821; Comment: PrecursorMz=566.35, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 5 196.04 83 455.02 67 484.53 93 492.19 887 506.07 999 NAME: Phosphatidylcholine lyso 18 PRECURSORMZ: 582.38 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: P([O-1])(=O)(OCC[N+1](C)(C)C)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC INCHI: InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3 INCHIKEY: InChIKey=VAOCPAMSLUNLGC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C26H54NO7P RETENTIONTIME: 3.92 IONMODE: Negative Links: MassBank UT001822; CAS 17364-19-1; Comment: PrecursorMz=582.38, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 223.85 1 283.29 1 419.3 1 508.01 999 508.77 1 522.91 3 539.04 1 NAME: Phosphatidylcholine lyso 18 PRECURSORMZ: 580.36 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: P([O-1])(=O)(OCC[N+1](C)(C)C)OCC(CO)OC(=O)CCC=CCCCCCCCCCCCCC INCHI: InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h17-18,25,28H,5-16,19-24H2,1-4H3/b18-17- INCHIKEY: InChIKey=VAOCPAMSLUNLGC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C26H52NO7P RETENTIONTIME: 2.39 IONMODE: Negative Links: MassBank UT001823; Comment: PrecursorMz=580.36, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 195.03 1 281.13 6 375.29 1 431 1 435.31 1 506.12 999 521.16 4 NAME: Phosphatidylcholine lyso 18 PRECURSORMZ: 578.35 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: P([O-1])(=O)(OCC[N+1](C)(C)C)OCC(CO)OC(=O)CCC=CCC=CCCCCCCCCCC INCHI: InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h14-15,17-18,25,28H,5-13,16,19-24H2,1-4H3/b15-14-,18-17- INCHIKEY: InChIKey=VAOCPAMSLUNLGC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C26H50NO7P RETENTIONTIME: 1.95 IONMODE: Negative Links: MassBank UT001824; Comment: PrecursorMz=578.35, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 242.18 1 279.18 7 407.96 1 458.9 1 503.98 999 504.68 2 519.04 5 522.62 1 528.1 3 NAME: Phosphatidylcholine lyso 18 PRECURSORMZ: 576.33 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: P([O-1])(=O)(OCC[N+1](C)(C)C)OCC(CO)OC(=O)CCC=CCC=CCC=CCCCCCCC INCHI: InChI=1S/C26H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h11-12,14-15,17-18,25,28H,5-10,13,16,19-24H2,1-4H3/b12-11-,15-14-,18-17- INCHIKEY: InChIKey=VAOCPAMSLUNLGC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C26H48NO7P RETENTIONTIME: 1.77 IONMODE: Negative Links: MassBank UT001825; Comment: PrecursorMz=576.33, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 433.79 14 434.92 9 477.62 11 478.24 12 493.43 14 494.15 19 502.09 999 515.88 12 516.79 15 NAME: Phosphatidylcholine lyso 19 PRECURSORMZ: 596.39 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: P([O-1])(=O)(OCC[N+1](C)(C)C)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCC INCHI: InChI=1S/C27H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)35-26(24-29)25-34-36(31,32)33-23-22-28(2,3)4/h26,29H,5-25H2,1-4H3 INCHIKEY: InChIKey=VAOCPAMSLUNLGC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C27H56NO7P RETENTIONTIME: 4.75 IONMODE: Negative Links: MassBank UT001826; CAS 108273-88-7; Comment: PrecursorMz=596.39, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 404.7 17 503.9 13 509.18 54 513.48 14 522.07 999 522.7 7 NAME: Phosphatidylcholine lyso 20 PRECURSORMZ: 610.41 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C)=O)CCCCCCCCCCCCCCCCCC INCHI: InChI=1S/C28H58NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h27,30H,5-26H2,1-4H3 INCHIKEY: InChIKey=VAOCPAMSLUNLGC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C28H58NO7P RETENTIONTIME: 6.07 IONMODE: Negative Links: MassBank UT001827; CAS 84020-08-6; Comment: PrecursorMz=610.41, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 3 311.17 15 527.38 3 536.16 999 NAME: Phosphatidylcholine lyso 20 PRECURSORMZ: 608.39 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C)=O)CC=CCCCCCCCCCCCCCCC INCHI: InChI=1S/C28H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h19-20,27,30H,5-18,21-26H2,1-4H3/b20-19- INCHIKEY: InChIKey=IEDVJHCEMCRBQM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C28H56NO7P RETENTIONTIME: 3.57 IONMODE: Negative Links: MassBank UT001828; Comment: PrecursorMz=608.39, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 409.64 4 432.82 7 444.44 6 466.06 10 480.16 6 525.77 7 534.11 999 542.91 19 NAME: Phosphatidylcholine lyso 20 PRECURSORMZ: 606.38 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C)=O)CC=CCC=CCCCCCCCCCCCC INCHI: InChI=1S/C28H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h16-17,19-20,27,30H,5-15,18,21-26H2,1-4H3/b17-16-,20-19- INCHIKEY: InChIKey=IEDVJHCEMCRBQM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C28H54NO7P RETENTIONTIME: 2.51 IONMODE: Negative Links: MassBank UT001829; Comment: PrecursorMz=606.38, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 410.11 31 463.26 39 478.91 12 493.06 6 501.71 26 517.16 26 518.79 12 523.97 32 532.14 999 533.87 15 535.26 14 540.64 9 545.99 14 NAME: Phosphatidylcholine lyso 20 PRECURSORMZ: 604.36 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C)=O)CC=CCC=CCC=CCCCCCCCCC INCHI: InChI=1S/C28H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h13-14,16-17,19-20,27,30H,5-12,15,18,21-26H2,1-4H3/b14-13-,17-16-,20-19- INCHIKEY: InChIKey=IEDVJHCEMCRBQM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C28H52NO7P RETENTIONTIME: 2.12 IONMODE: Negative Links: MassBank UT001830; Comment: PrecursorMz=604.36, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 305.33 1 319.98 3 442.93 4 521.41 2 530.06 999 530.7 5 543.67 6 544.81 7 551.93 2 NAME: Phosphatidylcholine lyso 20 PRECURSORMZ: 602.35 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C)=O)CC=CCC=CCC=CCC=CCCCCCC INCHI: InChI=1S/C28H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h10-11,13-14,16-17,19-20,27,30H,5-9,12,15,18,21-26H2,1-4H3/b11-10-,14-13-,17-16-,20-19- INCHIKEY: InChIKey=IEDVJHCEMCRBQM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C28H50NO7P RETENTIONTIME: 1.89 IONMODE: Negative Links: MassBank UT001831; Comment: PrecursorMz=602.35, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 303.14 7 425.92 1 457.22 1 528.01 999 528.69 4 542.97 6 551.99 3 NAME: Phosphatidylcholine lyso 20 PRECURSORMZ: 600.33 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C)=O)CC=CCC=CCC=CCC=CCC=CCCC INCHI: InChI=1S/C28H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h7-8,10-11,13-14,16-17,19-20,27,30H,5-6,9,12,15,18,21-26H2,1-4H3/b8-7-,11-10-,14-13-,17-16-,20-19- INCHIKEY: InChIKey=IEDVJHCEMCRBQM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C28H48NO7P RETENTIONTIME: 1.7 IONMODE: Negative Links: MassBank UT001832; Comment: PrecursorMz=600.33, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 242.05 5 279.9 5 295.94 4 313.9 7 315.09 4 315.79 3 370.86 5 376.08 2 394.87 8 398.85 7 422.84 4 455.86 4 457.7 8 458.79 8 502.01 9 507.8 5 517.67 3 526.04 999 539.59 9 540.99 11 556.23 15 582.21 10 NAME: Phosphatidylcholine lyso 22 PRECURSORMZ: 638.44 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CC[N+1](C)(C)C)P(OCC(OC(CCCCCCCCCCCCCCCCCCCCC)=O)CO)([O-1])=O INCHI: InChI=1S/C30H62NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)38-29(27-32)28-37-39(34,35)36-26-25-31(2,3)4/h29,32H,5-28H2,1-4H3 INCHIKEY: InChIKey=IEDVJHCEMCRBQM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C30H62NO7P RETENTIONTIME: 10.64 IONMODE: Negative Links: MassBank UT001833; CAS 107557-98-2; Comment: PrecursorMz=638.44, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 5 433.85 41 534.35 23 564.18 999 564.96 12 578.38 35 NAME: Phosphatidylcholine lyso 22 PRECURSORMZ: 630.38 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CC[N+1](C)(C)C)P(OCC(OC(CCC=CCC=CCC=CCC=CCCCCCCCC)=O)CO)([O-1])=O INCHI: InChI=1S/C30H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)38-29(27-32)28-37-39(34,35)36-26-25-31(2,3)4/h12-13,15-16,18-19,21-22,29,32H,5-11,14,17,20,23-28H2,1-4H3/b13-12-,16-15-,19-18-,22-21- INCHIKEY: InChIKey=IEDVJHCEMCRBQM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C30H54NO7P RETENTIONTIME: 2.32 IONMODE: Negative Links: MassBank UT001834; Comment: PrecursorMz=630.38, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 4 484.29 14 485.86 46 533.2 34 556.04 999 NAME: Phosphatidylcholine lyso 22 PRECURSORMZ: 626.35 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CC[N+1](C)(C)C)P(OCC(OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)CO)([O-1])=O INCHI: InChI=1S/C30H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)38-29(27-32)28-37-39(34,35)36-26-25-31(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22,29,32H,5,8,11,14,17,20,23-28H2,1-4H3/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21- INCHIKEY: InChIKey=IEDVJHCEMCRBQM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C30H50NO7P RETENTIONTIME: 1.79 IONMODE: Negative Links: MassBank UT001835; CAS 125572-29-4; Comment: PrecursorMz=626.35, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 241.91 1 283.38 1 327.16 4 377.22 1 378.22 1 484.9 1 546.37 1 551.95 999 552.67 1 NAME: Phosphatidylethanolamine 15 PRECURSORMZ: 724.49 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(=O)CCCCCCCCCCCCCC)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C40H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h13,15,18-19,21,23,27,29,38H,3-12,14,16-17,20,22,24-26,28,30-37,41H2,1-2H3,(H,44,45)/b15-13-,19-18-,23-21-,29-27- INCHIKEY: InChIKey=IEDVJHCEMCRBQM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C40H72NO8P RETENTIONTIME: 15.8 IONMODE: Negative Links: MassBank UT001836; Comment: PrecursorMz=724.49, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 240.99 163 259.2 109 303.06 999 304.25 141 421.2 74 438.09 139 439.2 25 482.17 45 NAME: Phosphatidylethanolamine 15 PRECURSORMZ: 748.49 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OP(=O)(OCCN)OCC(COC(CCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C42H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,29,31,40H,3-4,6,8-10,12,14-16,19,22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/b7-5-,13-11-,18-17-,21-20-,25-23-,31-29- INCHIKEY: InChIKey=IEDVJHCEMCRBQM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H72NO8P RETENTIONTIME: 14.02 IONMODE: Negative Links: MassBank UT001837; Comment: PrecursorMz=748.49, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 241.12 494 242.05 38 283.12 612 283.98 48 327.03 999 328.27 79 419.96 19 433.94 31 437.99 540 439.08 44 730.23 14 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 688.49 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(C(COC(CCCCCCCCCCCCCCC)=O)COP(OCCN)(O)=O)C(CCC=CCCCCCCCCCCC)=O INCHI: InChI=1S/C37H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h24,26,35H,3-23,25,27-34,38H2,1-2H3,(H,41,42)/b26-24- INCHIKEY: InChIKey=IEDVJHCEMCRBQM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C37H72NO8P RETENTIONTIME: 19.53 IONMODE: Negative Links: MassBank UT001838; Comment: PrecursorMz=688.49, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 253.04 999 253.95 20 255.04 390 256.13 34 280.95 9 282.17 7 389.06 22 424.09 9 450.16 33 451.33 12 452.14 141 453.17 13 598.89 18 601.46 9 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 716.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC=CCCC(=O)OC(COC(CCCCCCCCCCCCCCC)=O)COP(OCCN)(O)=O)CCCC INCHI: InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h26,28,37H,3-25,27,29-36,40H2,1-2H3,(H,43,44)/b28-26- INCHIKEY: InChIKey=IEDVJHCEMCRBQM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C39H76NO8P RETENTIONTIME: 26.56 IONMODE: Negative Links: MassBank UT001839; Comment: PrecursorMz=716.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 255.11 285 256.12 10 263 1 281.06 999 282.16 29 390.91 2 434.08 10 452.15 109 453.19 9 459.98 5 478.17 20 479.22 3 584.96 2 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 714.23 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(OP(OCCN)(O)=O)C(OC(CCC=CCC=CCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,26,28,37H,3-19,21,23-25,27,29-36,40H2,1-2H3,(H,43,44)/b22-20-,28-26- INCHIKEY: InChIKey=IEDVJHCEMCRBQM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C39H74NO8P RETENTIONTIME: 20.73 IONMODE: Negative Links: MassBank UT001840; Comment: PrecursorMz=714.23, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 214 1 253.18 1 255.17 270 259.1 1 260.87 4 279.06 999 434.2 15 452.09 117 452.76 1 457.98 11 475.88 12 476.58 1 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 712.49 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(OP(OCCN)(O)=O)C(OC(CCC=CCC=CCC=CCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C39H72NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h15,17,20,22,26,28,37H,3-14,16,18-19,21,23-25,27,29-36,40H2,1-2H3,(H,43,44)/b17-15-,22-20-,28-26- INCHIKEY: InChIKey=IEDVJHCEMCRBQM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C39H72NO8P RETENTIONTIME: 17.04 IONMODE: Negative Links: MassBank UT001841; Comment: PrecursorMz=712.49, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 204.88 6 233.17 8 255.13 387 256.09 10 259.02 11 277.08 999 278.21 38 282.16 16 434.14 13 434.87 2 452.1 239 453.08 25 454.13 6 474.08 12 550.99 6 623.84 5 625.75 7 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 744.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC)CCCCCC(OCC(OC(CCC=CCCCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h28,30,39H,3-27,29,31-38,42H2,1-2H3,(H,45,46)/b30-28- INCHIKEY: InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H80NO8P RETENTIONTIME: 34.07 IONMODE: Negative Links: MassBank UT001842; Comment: PrecursorMz=744.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 255.08 220 256.18 17 281.18 21 283.23 11 290.72 7 295.66 4 309.11 999 310.24 124 315.23 10 415.91 5 434.03 8 445.1 4 452.17 81 488.19 3 506.19 21 653.58 8 670.39 5 680.65 92 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 740.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC)=CCC=CCC=CCCC(OC(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h18-19,22,24,28,30,39H,3-17,20-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b19-18-,24-22-,30-28- INCHIKEY: InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H76NO8P RETENTIONTIME: 22.38 IONMODE: Negative Links: MassBank UT001843; Comment: PrecursorMz=740.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 255.12 288 256.14 24 259.09 2 261.03 4 279.09 57 280.08 2 281.09 13 282.37 2 287.32 1 303.22 5 303.94 3 305.05 999 306.19 86 391.07 1 434.02 8 452.2 142 453.4 4 457.98 1 477.78 3 483.98 7 485.02 1 502.01 18 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 738.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,28,30,39H,3-12,14,16-17,20-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b15-13-,19-18-,24-22-,30-28- INCHIKEY: InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H74NO8P RETENTIONTIME: 19.23 IONMODE: Negative Links: MassBank UT001844; Comment: PrecursorMz=738.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 214.13 1 244.11 1 255.12 345 256.22 9 259.16 70 260.2 8 285.01 10 303.08 999 304.2 46 322.28 1 434.2 9 452.07 225 453.1 14 482.01 12 500.01 15 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 736.49 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC)CCCCCC(OCC(OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C41H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h7,9,13,15,18-19,22,24,28,30,39H,3-6,8,10-12,14,16-17,20-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b9-7-,15-13-,19-18-,24-22-,30-28- INCHIKEY: InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H72NO8P RETENTIONTIME: 15.11 IONMODE: Negative Links: MassBank UT001845; Comment: PrecursorMz=736.49, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 218.8 2 223.03 4 229.32 4 254.99 575 256.57 118 257.17 165 258.29 3 265.24 5 282.95 12 301.07 999 302.12 83 303.23 4 361.52 2 390.75 2 406.19 3 434.1 36 452.06 428 453.12 26 479.94 19 480.82 1 497.9 25 499.38 2 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 766.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OP(=O)(OCCN)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCCCCCCCC INCHI: InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h17-18,20-21,24,26,30,32,41H,3-16,19,22-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b18-17-,21-20-,26-24-,32-30- INCHIKEY: InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H78NO8P RETENTIONTIME: 23.7 IONMODE: Negative Links: MassBank UT001846; Comment: PrecursorMz=766.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 27 254.99 185 256.37 71 257.32 21 281.21 43 283.26 48 284.06 24 287.11 39 288.48 14 302.36 13 303.2 125 305.21 229 306.28 28 331.16 999 332.2 321 433.9 30 452.01 64 478.1 43 478.94 51 480.25 13 499.74 31 502.33 13 528.2 14 690.41 15 691.84 12 692.69 8 733.81 8 769.5 21 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 762.7 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OP(=O)(OCCN)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,41H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30- INCHIKEY: InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H74NO8P RETENTIONTIME: 17.42 IONMODE: Negative Links: MassBank UT001847; CAS 202647-79-8; Comment: PrecursorMz=762.7, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 28 229.1 17 230.28 3 237.15 3 241.87 1 247 3 249.08 6 250.14 3 255.07 623 256.13 98 258.99 1 270.91 1 273.29 3 281.18 1 283.07 508 284.21 85 289.15 3 291.07 2 309.92 2 327.03 999 328.17 119 392.15 2 433.95 25 452.13 386 453.16 49 505.08 1 506.03 21 523.96 48 525.09 5 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 712.49 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC=CCC=CCCC(=O)OC(COP(OCCN)(O)=O)COC(=O)CCC=CCCCCCCCCCCC)CCCC INCHI: InChI=1S/C39H72NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,25-28,37H,3-19,21,23-24,29-36,40H2,1-2H3,(H,43,44)/b22-20-,27-25-,28-26- INCHIKEY: InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C39H72NO8P RETENTIONTIME: 13.73 IONMODE: Negative Links: MassBank UT001848; Comment: PrecursorMz=712.49, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 253.15 296 254.2 48 279.08 999 280.17 149 431.98 13 433.13 14 450.14 106 451.43 37 458.28 14 476.13 28 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 736.49 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(CCC=CCCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C41H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,27-30,39H,3-12,14,16-17,20-21,23,25-26,31-38,42H2,1-2H3,(H,45,46)/b15-13-,19-18-,24-22-,29-27-,30-28- INCHIKEY: InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H72NO8P RETENTIONTIME: 13.04 IONMODE: Negative Links: MassBank UT001849; Comment: PrecursorMz=736.49, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 253.06 415 254.14 22 259.19 147 259.86 41 277.01 25 278.98 15 301.15 5 303.1 999 304.15 98 450.1 243 450.99 7 482.28 26 500.16 19 641.16 10 662.41 38 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 734.48 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC(=O)OCC(OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O)COP(O)(=O)OCCN)C=CCCCCCCCCCCC INCHI: InChI=1S/C41H70NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h7,9,13,15,18-19,22,24,27-30,39H,3-6,8,10-12,14,16-17,20-21,23,25-26,31-38,42H2,1-2H3,(H,45,46)/b9-7-,15-13-,19-18-,24-22-,29-27-,30-28- INCHIKEY: InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H70NO8P RETENTIONTIME: 9.7 IONMODE: Negative Links: MassBank UT001850; Comment: PrecursorMz=734.48, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 253.08 822 257.1 121 278.98 101 301.13 999 302.29 79 303.26 286 351.9 43 433.23 142 450.18 105 498 90 649.24 67 674.58 33 681.87 62 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 760.49 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CCN)P(O)(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COC(CCC=CCCCCCCCCCCC)=O INCHI: InChI=1S/C43H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,29-32,41H,3-4,6,8-10,12,14-16,19,22-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-,21-20-,26-24-,31-29-,32-30- INCHIKEY: InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H72NO8P RETENTIONTIME: 11.3 IONMODE: Negative Links: MassBank UT001851; Comment: PrecursorMz=760.49, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 29 226.99 4 229.2 40 249.08 4 253.07 668 254.11 54 259.07 7 277.08 13 279.2 43 281.13 5 283.14 698 284.16 59 301.02 33 303.2 10 309.39 11 327.06 999 328.11 179 432.14 8 433.1 4 450.05 535 451.05 38 462.49 5 476.07 14 476.88 13 504.21 14 505.82 18 524.15 29 524.95 6 707.88 7 716.45 6 NAME: Phosphatidylethanolamine 17 PRECURSORMZ: 728.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCC)CCC(OCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C40H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21,23,27,29,38H,3-20,22,24-26,28,30-37,41H2,1-2H3,(H,44,45)/b23-21-,29-27- INCHIKEY: InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C40H76NO8P RETENTIONTIME: 24.84 IONMODE: Negative Links: MassBank UT001853; Comment: PrecursorMz=728.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 258.69 5 261.04 5 269.11 373 270.02 34 270.68 2 279.06 999 280.1 139 448.05 8 466.16 174 467.04 28 476.09 20 644.07 5 684.2 3 NAME: Phosphatidylethanolamine 17 PRECURSORMZ: 754.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OP(=O)(OCCN)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCCCCCCCCC INCHI: InChI=1S/C42H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h19-20,23,25,29,31,40H,3-18,21-22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/b20-19-,25-23-,31-29- INCHIKEY: InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H78NO8P RETENTIONTIME: 26.15 IONMODE: Negative Links: MassBank UT001854; Comment: PrecursorMz=754.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 269.23 300 269.9 14 303.02 25 305.15 999 306.21 118 451.68 34 466.05 84 466.95 16 501.97 19 671.33 29 NAME: Phosphatidylethanolamine 17 PRECURSORMZ: 752.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OP(=O)(OCCN)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC INCHI: InChI=1S/C42H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,29,31,40H,3-12,14,16-18,21-22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/b15-13-,20-19-,25-23-,31-29- INCHIKEY: InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H76NO8P RETENTIONTIME: 23.06 IONMODE: Negative Links: MassBank UT001855; Comment: PrecursorMz=752.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 259.01 63 260.18 12 264.75 2 269.11 381 270.21 38 285.19 1 301.11 3 303.04 999 304.13 109 330.5 4 420.24 1 447.4 3 448.01 18 448.83 2 464.31 5 466.13 277 467.11 22 481.94 10 482.55 1 499.93 13 672.3 2 692.48 3 NAME: Phosphatidylethanolamine 17 PRECURSORMZ: 776.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COP(OCCN)(O)=O)COC(CCCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C44H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25,27,31,33,42H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-30,32,34-41,45H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,22-21-,27-25-,33-31- INCHIKEY: InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H76NO8P RETENTIONTIME: 20.82 IONMODE: Negative Links: MassBank UT001856; Comment: PrecursorMz=776.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 24 226.9 11 229.31 25 249 13 252.08 20 269.11 795 270.11 167 283.14 735 284.19 148 315.21 6 327.1 999 328.01 122 345.05 6 448.3 29 457.72 5 463.15 11 465.96 602 467.16 130 505.94 31 507.11 11 523.91 32 712.89 11 714.86 17 717.59 12 718.43 12 NAME: Phosphatidylethanolamine 17 PRECURSORMZ: 726.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC(=O)OCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(O)(=O)OCCN)C=CCCCCCCCCCCCC INCHI: InChI=1S/C40H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21,23,26-29,38H,3-20,22,24-25,30-37,41H2,1-2H3,(H,44,45)/b23-21-,28-26-,29-27- INCHIKEY: InChIKey=CMWTZPSULFXXJA-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C40H74NO8P RETENTIONTIME: 17.05 IONMODE: Negative Links: MassBank UT001857; Comment: PrecursorMz=726.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 255.08 42 267.23 342 268.04 12 276.96 22 279.08 999 280.06 84 281.21 72 464.14 256 NAME: Phosphatidylethanolamine 17 PRECURSORMZ: 774.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(OC(COC(CCC=CCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C44H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25,27,30-33,42H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-29,34-41,45H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,22-21-,27-25-,32-30-,33-31- INCHIKEY: InChIKey=CMWTZPSULFXXJA-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C44H74NO8P RETENTIONTIME: 13.87 IONMODE: Negative Links: MassBank UT001858; Comment: PrecursorMz=774.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 249.06 20 252.86 38 267.14 832 268.28 98 283.05 436 327.12 999 328.04 40 446.42 42 464.05 367 465.02 96 478.29 34 523.8 27 524.92 52 536.8 15 611.93 49 612.61 37 622.95 24 626.03 49 627.07 28 628.88 30 683.99 43 685.82 19 696.8 26 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 718.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCC)CCCC(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(OCCN)(O)=O)=O INCHI: InChI=1S/C39H78NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h37H,3-36,40H2,1-2H3,(H,43,44) INCHIKEY: InChIKey=CMWTZPSULFXXJA-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C39H78NO8P RETENTIONTIME: 37.02 IONMODE: Negative Links: MassBank UT001859; CAS 45321-50-4; Comment: PrecursorMz=718.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 237.74 36 255.06 999 256.38 13 283.13 634 284.39 64 408.97 34 434.58 32 452.06 34 480 161 525.75 18 553.15 20 554.59 71 615.35 81 620.17 65 635.3 308 636.49 102 643.37 74 658.37 44 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 746.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCC)CCC(OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46) INCHIKEY: InChIKey=CMWTZPSULFXXJA-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C41H82NO8P RETENTIONTIME: 44.23 IONMODE: Negative Links: MassBank UT001860; CAS 4537-76-2; LIPIDBANK PGP2414; Comment: PrecursorMz=746.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 283.25 999 284.22 377 433.48 147 491.22 191 536.28 251 545.31 164 566.44 193 581.49 340 663.95 884 681.93 164 686.45 115 710.11 151 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 744.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCC)CCC(OCC(OC(CCC=CCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,39H,3-27,29,31-38,42H2,1-2H3,(H,45,46)/b30-28- INCHIKEY: InChIKey=CMWTZPSULFXXJA-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C41H80NO8P RETENTIONTIME: 35.12 IONMODE: Negative Links: MassBank UT001861; Comment: PrecursorMz=744.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 281.12 999 282.24 60 283.19 329 284.2 14 309.1 3 419 3 459.98 2 462.2 12 463.51 1 478.05 20 480.04 151 481.14 18 563.38 1 566.53 1 579.49 3 658.92 1 680.75 4 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 742.83 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCC)CCC(OCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,39H,3-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b24-22-,30-28- INCHIKEY: InChIKey=CMWTZPSULFXXJA-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C41H78NO8P RETENTIONTIME: 28.59 IONMODE: Negative Links: MassBank UT001862; Comment: PrecursorMz=742.83, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 255.08 1 261.1 3 265.32 2 279.02 999 280.09 121 280.96 1 283.05 327 284.12 56 307.03 1 392.65 1 406.01 1 414.92 1 437.26 1 458.08 12 458.76 1 462.21 16 463.06 3 475.33 1 476.14 15 476.76 1 480.12 138 481.18 18 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 740.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCC)CCC(OCC(OC(CCC=CCC=CCC=CCCCCCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h16,18,22,24,28,30,39H,3-15,17,19-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b18-16-,24-22-,30-28- INCHIKEY: InChIKey=CMWTZPSULFXXJA-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C41H76NO8P RETENTIONTIME: 24.48 IONMODE: Negative Links: MassBank UT001863; Comment: PrecursorMz=740.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 233.13 12 255.03 112 256.08 19 259.07 8 277.12 999 278.14 108 279.17 49 281.27 5 283.19 484 284.27 31 304.99 219 305.98 31 452.07 22 453.33 24 474.34 14 477.94 21 480.27 259 481.15 13 503.09 9 600.61 11 679.24 7 681.56 13 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 772.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCCCCCCCCC(OCC(OC(=O)CCC=CCCCCCCCCCCCCCCC)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C43H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h30,32,41H,3-29,31,33-40,44H2,1-2H3,(H,47,48)/b32-30- INCHIKEY: InChIKey=CMWTZPSULFXXJA-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C43H84NO8P RETENTIONTIME: 42.52 IONMODE: Negative Links: MassBank UT001864; Comment: PrecursorMz=772.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 283.21 305 284.24 57 309.09 999 310.19 168 311.11 2 462.21 7 480.17 109 481.19 14 488 12 488.9 7 506.28 10 507.08 3 625.53 5 683.86 2 690.81 1 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 768.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCCCCCCCCC(OCC(COP(O)(=O)OCCN)OC(=O)CCC=CCC=CCC=CCCCCCCCCC)=O INCHI: InChI=1S/C43H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,30,32,41H,3-18,21-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b20-19-,26-24-,32-30- INCHIKEY: InChIKey=CMWTZPSULFXXJA-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C43H80NO8P RETENTIONTIME: 30.34 IONMODE: Negative Links: MassBank UT001865; Comment: PrecursorMz=768.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 21 261.08 4 270.39 1 283.09 357 284.13 27 285.08 2 287.24 2 288.83 2 302.9 6 305.05 999 306.1 81 406.14 1 462.09 14 480.05 164 480.86 6 483.96 5 485.11 2 502.09 13 503.37 1 587.55 1 708.31 3 753.47 1 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 766.73 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCCCCCCCCC(OCC(COP(O)(=O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)=O INCHI: InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,41H,3-12,14,16-18,21-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b15-13-,20-19-,26-24-,32-30- INCHIKEY: InChIKey=CMWTZPSULFXXJA-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C43H78NO8P RETENTIONTIME: 26.91 IONMODE: Negative Links: MassBank UT001866; Comment: PrecursorMz=766.73, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 25 218.92 1 246.93 1 255.07 1 258.1 2 259.14 67 260.04 9 266.97 1 283.08 437 284.22 68 285.03 1 287.09 1 301.2 1 303.08 999 304.21 124 406.13 1 439.05 2 462.13 11 462.93 3 463.63 2 480.08 248 481.11 39 482.26 3 483.22 2 500.07 18 501.23 5 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 794.57 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP(OCCN)(O)=O)(COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCC=CCCCCCCCC INCHI: InChI=1S/C45H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,32,34,43H,3-16,18,20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b19-17-,22-21-,28-26-,34-32- INCHIKEY: InChIKey=CMWTZPSULFXXJA-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C45H82NO8P RETENTIONTIME: 32.08 IONMODE: Negative Links: MassBank UT001867; Comment: PrecursorMz=794.57, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 35 233.16 5 234.03 2 259.18 7 283.14 408 284.19 42 287.21 34 288.16 5 302.93 8 304.2 2 309.28 4 313.32 3 331.09 999 332.17 133 350.62 2 413.07 2 462.28 3 463.43 4 466.82 2 480.08 157 481.15 13 506.73 4 509.65 4 510.28 2 511.06 3 527.8 6 528.82 2 630.09 3 652.52 2 707.19 3 710.76 2 712.1 5 719.07 6 722.72 2 730.8 42 744.25 5 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 792.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP(OCCN)(O)=O)(COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC INCHI: InChI=1S/C45H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,32,34,43H,3-10,12,14-16,18,20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b13-11-,19-17-,22-21-,28-26-,34-32- INCHIKEY: InChIKey=CMWTZPSULFXXJA-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C45H80NO8P RETENTIONTIME: 29.75 IONMODE: Negative Links: MassBank UT001868; CAS 202647-87-8; Comment: PrecursorMz=792.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 283.22 434 284.39 98 285.18 305 286.15 21 310.93 44 329.1 999 330.08 155 480.09 298 481.17 64 482.34 24 526.11 7 649.61 11 680.89 14 710.87 31 718.39 125 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 790.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COP(OCCN)(O)=O)COC(CCCCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C45H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32- INCHIKEY: InChIKey=CMWTZPSULFXXJA-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C45H78NO8P RETENTIONTIME: 24.94 IONMODE: Negative Links: MassBank UT001869; CAS 202647-82-3; Comment: PrecursorMz=790.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 229.26 8 230.07 2 235.15 2 249.04 5 255.2 2 281.17 1 283.1 999 284.2 82 306.75 1 308.99 1 326.99 695 328.08 74 419 1 420.05 3 462.11 27 463.31 7 480.09 403 481.21 44 505.93 5 507.26 7 523.88 31 524.82 4 747.34 3 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 740.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC(=O)OCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(O)(=O)OCCN)C=CCCCCCCCCCCCCC INCHI: InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,27-30,39H,3-21,23,25-26,31-38,42H2,1-2H3,(H,45,46)/b24-22-,29-27-,30-28- INCHIKEY: InChIKey=CMWTZPSULFXXJA-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C41H76NO8P RETENTIONTIME: 20.15 IONMODE: Negative Links: MassBank UT001870; Comment: PrecursorMz=740.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 25 233.12 1 243.05 1 255.3 1 256.03 2 260.9 4 279.04 999 280.15 52 281.07 392 282.02 6 303.06 3 303.93 1 305.08 1 403.6 1 453.2 1 458.09 8 459.22 1 460.11 12 461.09 1 475.49 2 476.14 18 478.01 136 479.11 10 631.83 1 680.1 2 702.29 1 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 758.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(C(CCCCCCCCCCCCCCCCCC)=O)C(COC(CCC=CCCCCCCCCCCCCC)=O)COP(OCCN)(O)=O INCHI: InChI=1S/C42H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,40H,3-27,29,31-39,43H2,1-2H3,(H,46,47)/b30-28- INCHIKEY: InChIKey=HEFNNWSXXWATRW-JTQLQIEISA-N COLLISIONENERGY: 30 FORMULA: C42H82NO8P RETENTIONTIME: 36.83 IONMODE: Negative Links: MassBank UT001871; Comment: PrecursorMz=758.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 2 281.32 999 476.01 453 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 770.57 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCCC(=O)OC(COC(CCC=CCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)CCCCCCCCCCCCC INCHI: InChI=1S/C43H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h29-32,41H,3-28,33-40,44H2,1-2H3,(H,47,48)/b31-29-,32-30- INCHIKEY: InChIKey=HEFNNWSXXWATRW-JTQLQIEISA-N COLLISIONENERGY: 30 FORMULA: C43H82NO8P RETENTIONTIME: 32.18 IONMODE: Negative Links: MassBank UT001872; Comment: PrecursorMz=770.57, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 281.2 459 282.35 97 309.16 999 310.11 171 478.08 118 507.31 40 521.8 19 621.05 21 718.3 59 722.33 48 727.89 20 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 768.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CCN)P(O)(=O)OCC(OC(=O)CCC=CCC=CCCCCCCCCCCCC)COC(CCC=CCCCCCCCCCCCCC)=O INCHI: InChI=1S/C43H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h24,26,29-32,41H,3-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b26-24-,31-29-,32-30- INCHIKEY: InChIKey=HEFNNWSXXWATRW-JTQLQIEISA-N COLLISIONENERGY: 30 FORMULA: C43H80NO8P RETENTIONTIME: 26.12 IONMODE: Negative Links: MassBank UT001873; Comment: PrecursorMz=768.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 280.62 90 281.25 302 282.23 23 283.3 27 303.15 14 307.16 999 308.23 71 309.12 90 310.09 13 457.82 13 460.27 9 478.06 147 481.43 20 504.38 52 506.24 49 559.92 34 561.23 6 700.21 5 720.39 15 735.54 16 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 764.83 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CCN)P(O)(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)COC(CCC=CCCCCCCCCCCCCC)=O INCHI: InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,29-32,41H,3-12,14,16-18,21-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b15-13-,20-19-,26-24-,31-29-,32-30- INCHIKEY: InChIKey=HEFNNWSXXWATRW-JTQLQIEISA-N COLLISIONENERGY: 30 FORMULA: C43H76NO8P RETENTIONTIME: 18.46 IONMODE: Negative Links: MassBank UT001874; Comment: PrecursorMz=764.83, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 21 256.37 1 259.12 80 259.93 8 261.14 1 281.13 509 282.15 52 283.13 2 285.03 8 301.32 4 303.12 999 304.12 171 327.21 1 328.16 1 329.13 1 460.11 20 461.24 5 478.11 285 479.06 49 481.89 7 500.09 20 500.95 3 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 762.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CCN)P(O)(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCCC)COC(CCC=CCCCCCCCCCCCCC)=O INCHI: InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,24,26,29-32,41H,3-6,8,10-12,14,16-18,21-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b9-7-,15-13-,20-19-,26-24-,31-29-,32-30- INCHIKEY: InChIKey=HEFNNWSXXWATRW-JTQLQIEISA-N COLLISIONENERGY: 30 FORMULA: C43H74NO8P RETENTIONTIME: 14.52 IONMODE: Negative Links: MassBank UT001875; Comment: PrecursorMz=762.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 38 223.21 6 240.23 8 253.13 5 255.06 27 256.1 44 257.06 287 258.33 41 259.17 27 279.17 70 281.05 856 282.12 65 283.33 12 301.05 999 302.05 155 303.03 175 304.13 25 324.08 10 325.41 7 326.13 7 327.4 4 329.15 6 449.91 8 452.95 27 453.72 7 458.01 6 460.01 26 461.32 8 476.07 54 478.06 533 479 53 480.1 18 498.03 17 498.8 25 523.11 10 523.73 6 558.78 4 669.3 3 742.97 6 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 798.6 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(OC(CCC=CCCCCCCCCCCCCCCCCC)=O)(COP(O)(=O)OCCN)COC(CCC=CCCCCCCCCCCCCC)=O INCHI: InChI=1S/C45H86NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h31-34,43H,3-30,35-42,46H2,1-2H3,(H,49,50)/b33-31-,34-32- INCHIKEY: InChIKey=HEFNNWSXXWATRW-JTQLQIEISA-N COLLISIONENERGY: 30 FORMULA: C45H86NO8P RETENTIONTIME: 40.54 IONMODE: Negative Links: MassBank UT001876; Comment: PrecursorMz=798.6, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 281.06 560 282.22 58 309.04 48 310.38 40 337.12 999 338.58 181 365.14 45 478.29 62 517.38 46 534.15 67 599.9 22 630.35 74 634.52 46 641.52 36 715.17 183 737.17 26 754.12 97 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 792.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC)CCCCC=CCCC(OCC(OC(CCC=CCC=CCC=CCC=CCCCCCCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C45H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,31-34,43H,3-16,18,20,23-25,27,29-30,35-42,46H2,1-2H3,(H,49,50)/b19-17-,22-21-,28-26-,33-31-,34-32- INCHIKEY: InChIKey=HEFNNWSXXWATRW-JTQLQIEISA-N COLLISIONENERGY: 30 FORMULA: C45H80NO8P RETENTIONTIME: 23.15 IONMODE: Negative Links: MassBank UT001877; Comment: PrecursorMz=792.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 24 281.08 682 282.23 55 283.43 148 284.18 61 287.09 47 301.29 49 305.38 55 312.94 39 327.17 60 328.12 33 330.04 43 331.19 999 332.23 64 460.38 28 461.52 41 478.28 175 481.18 41 509.95 19 528.4 100 689.53 24 714.73 73 741.84 56 742.5 32 743.39 19 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 788.84 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(OC(COC(CCC=CCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C45H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31-34,43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32- INCHIKEY: InChIKey=HEFNNWSXXWATRW-JTQLQIEISA-N COLLISIONENERGY: 30 FORMULA: C45H76NO8P RETENTIONTIME: 16.89 IONMODE: Negative Links: MassBank UT001878; Comment: PrecursorMz=788.84, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 25 229.01 11 229.69 2 247.2 2 249.13 10 254.97 1 281.09 978 282.42 186 283.12 396 284.11 75 291.28 4 309.15 6 327.05 999 328.04 200 403.78 3 417.45 2 460.02 37 461.14 5 478.03 559 479.13 89 506.04 4 506.99 1 524.01 34 524.75 5 714.64 1 728.06 2 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 762.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCC=CCC=CCCC(OCC(COP(OCCN)(O)=O)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)=O INCHI: InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,23-26,29-32,41H,3-12,14,16-18,21-22,27-28,33-40,44H2,1-2H3,(H,47,48)/b15-13-,20-19-,25-23-,26-24-,31-29-,32-30- INCHIKEY: InChIKey=HEFNNWSXXWATRW-JTQLQIEISA-N COLLISIONENERGY: 30 FORMULA: C43H74NO8P RETENTIONTIME: 13.83 IONMODE: Negative Links: MassBank UT001879; Comment: PrecursorMz=762.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 252.66 4 259.14 45 260.15 5 279.13 393 280.17 52 284.9 3 301.01 7 303.1 999 304.1 101 315.05 1 326.96 3 399.32 2 402.07 4 452.27 4 453.19 4 458.06 14 476.08 192 477.23 34 482.07 4 500.18 8 501.01 3 687.86 25 701.81 2 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 760.49 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COP(O)(=O)OCCN)COC(CCC=CCC=CCCCCCCCCCC)=O INCHI: InChI=1S/C45H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25-28,31-34,43H,3-4,6,8-10,12,14-16,18,20,23-24,29-30,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,27-25-,28-26-,33-31-,34-32- INCHIKEY: InChIKey=HEFNNWSXXWATRW-JTQLQIEISA-N COLLISIONENERGY: 30 FORMULA: C45H74NO8P RETENTIONTIME: 10.73 IONMODE: Negative Links: MassBank UT001880; Comment: PrecursorMz=760.49, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 24 241.31 23 257.2 140 258.22 15 259.22 69 260.11 23 277.08 253 277.96 73 279.04 597 283.26 23 301.11 999 302.24 114 303.12 457 304.12 67 420.17 18 456.15 9 457.98 37 474.22 118 474.85 35 476.12 454 477 12 498.15 62 674.86 15 695.97 34 700.25 25 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 786.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COP(O)(=O)OCCN)COC(CCC=CCC=CCCCCCCCCCC)=O INCHI: InChI=1S/C45H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25-28,31-34,43H,3-4,6,8-10,12,14-16,18,20,23-24,29-30,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,27-25-,28-26-,33-31-,34-32- INCHIKEY: InChIKey=HEFNNWSXXWATRW-JTQLQIEISA-N COLLISIONENERGY: 30 FORMULA: C45H74NO8P RETENTIONTIME: 12.1 IONMODE: Negative Links: MassBank UT001881; Comment: PrecursorMz=786.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 35 229.04 43 230.08 3 249.02 24 270.97 4 279.08 837 280.12 98 281.38 9 283.16 600 284.21 62 301.19 7 303.09 114 304.25 14 309.32 11 327.06 999 328.1 182 414.8 2 416.11 8 422.61 5 458.06 30 462.93 8 476.04 518 477.05 95 478.22 11 499.93 31 500.78 12 504.04 5 506.07 16 507.08 9 524.02 70 611.05 4 628.79 3 698.7 2 703.73 3 711.62 5 754.56 3 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 736.49 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(C(CCC=CCC=CCC=CCCCCCCC)=O)CC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(O)(=O)OCCN INCHI: InChI=1S/C41H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15,17,21-24,27-30,39H,3-14,16,18-20,25-26,31-38,42H2,1-2H3,(H,45,46)/b17-15-,23-21-,24-22-,29-27-,30-28- INCHIKEY: InChIKey=HEFNNWSXXWATRW-JTQLQIEISA-N COLLISIONENERGY: 30 FORMULA: C41H72NO8P RETENTIONTIME: 11.72 IONMODE: Negative Links: MassBank UT001882; Comment: PrecursorMz=736.49, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 253.3 11 277.16 531 278.22 61 279.15 999 280.12 160 284.14 22 327.28 13 329.07 15 388.98 23 424.42 34 458.07 20 474.02 130 475.28 66 526.74 11 544.81 37 678.07 16 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 784.49 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COP(O)(=O)OCCN)COC(CCC=CCC=CCC=CCCCCCCC)=O INCHI: InChI=1S/C45H72NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21-22,25-28,31-34,43H,3-4,6,8-10,12,14-15,20,23-24,29-30,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,18-16-,19-17-,22-21-,27-25-,28-26-,33-31-,34-32- INCHIKEY: InChIKey=HEFNNWSXXWATRW-JTQLQIEISA-N COLLISIONENERGY: 30 FORMULA: C45H72NO8P RETENTIONTIME: 9.64 IONMODE: Negative Links: MassBank UT001883; Comment: PrecursorMz=784.49, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 228.99 93 259.22 46 277.16 586 278.09 25 283.15 141 284.26 73 301.13 105 302.86 274 303.52 30 304.21 55 327.09 999 328.44 46 456.09 88 474.11 984 475.3 42 497.94 46 500.09 139 585.18 37 606.57 46 679.55 37 702.41 78 723.03 120 NAME: Phosphatidylethanolamine 19 PRECURSORMZ: 756.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OP(=O)(OCCN)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCCCCCCCCCC INCHI: InChI=1S/C42H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h23,25,29,31,40H,3-22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/b25-23-,31-29- INCHIKEY: InChIKey=TXCGAZHTZHNUAI-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H80NO8P RETENTIONTIME: 33.32 IONMODE: Negative Links: MassBank UT001885; Comment: PrecursorMz=756.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 260.84 6 279.02 999 280 135 281.28 10 293.14 5 297.17 400 298.25 18 399.63 4 457.99 26 476.02 4 477.22 3 494.05 105 495.26 30 509.87 7 703.69 5 NAME: Phosphatidylethanolamine 19 PRECURSORMZ: 782.57 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP(OCCN)(O)=O)(COC(CCCCCCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCCCCCCCCC INCHI: InChI=1S/C44H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,25,27,31,33,42H,3-18,20,22-24,26,28-30,32,34-41,45H2,1-2H3,(H,48,49)/b21-19-,27-25-,33-31- INCHIKEY: InChIKey=TXCGAZHTZHNUAI-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H82NO8P RETENTIONTIME: 34.71 IONMODE: Negative Links: MassBank UT001886; Comment: PrecursorMz=782.57, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 297.09 518 298.35 76 304.98 999 306.28 170 325.13 36 476.34 78 494.22 299 502.07 43 577.6 22 606.12 47 695.06 32 696.34 21 699.54 29 709.61 39 714.63 36 723.78 17 725.72 49 749.91 32 NAME: Phosphatidylethanolamine 19 PRECURSORMZ: 780.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COP(OCCN)(O)=O)COC(CCCCCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C44H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,25,27,31,33,42H,3-12,14,16-18,20,22-24,26,28-30,32,34-41,45H2,1-2H3,(H,48,49)/b15-13-,21-19-,27-25-,33-31- INCHIKEY: InChIKey=TXCGAZHTZHNUAI-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H80NO8P RETENTIONTIME: 31.35 IONMODE: Negative Links: MassBank UT001887; Comment: PrecursorMz=780.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 25 259.1 76 260.23 9 267.52 2 270.35 2 285.23 8 297.11 558 298.24 69 303.02 999 304.13 125 476.18 10 482.41 9 494.07 288 495.06 38 500.16 16 500.95 1 632.25 3 674.45 1 681.28 1 698.54 4 699.33 1 705.86 4 722.73 2 730.17 8 734.52 2 736.17 2 NAME: Phosphatidylethanolamine 19 PRECURSORMZ: 804.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCC)CCCCCC(OCC(COP(OCCN)(O)=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)=O INCHI: InChI=1S/C46H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47)42-52-45(48)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,33,35,44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-32,34,36-43,47H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,23-22-,29-27-,35-33- INCHIKEY: InChIKey=TXCGAZHTZHNUAI-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H80NO8P RETENTIONTIME: 29 IONMODE: Negative Links: MassBank UT001888; Comment: PrecursorMz=804.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 27 248.89 10 255.04 10 280.31 13 283.11 390 284.06 13 297.08 746 298.15 104 327.07 999 328.33 67 357.35 9 358.3 8 383.93 12 388.09 25 420.01 16 463.08 15 476.51 40 489.95 8 494.12 386 495.15 117 525.02 13 727.9 13 729.25 37 729.99 16 743.2 39 744.09 37 747.59 7 804.99 9 NAME: Phosphatidylethanolamine 20 PRECURSORMZ: 770.57 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OP(=O)(OCCN)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCCCCCCCCCC INCHI: InChI=1S/C43H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h24,26,30,32,41H,3-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b26-24-,32-30- INCHIKEY: InChIKey=TXCGAZHTZHNUAI-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H82NO8P RETENTIONTIME: 37.57 IONMODE: Negative Links: MassBank UT001889; Comment: PrecursorMz=770.57, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 21 258.9 2 261.35 1 279.06 999 280.08 78 293.63 2 307.25 5 311.17 458 312.23 49 399.22 3 414.71 6 447.06 3 458.11 11 475.9 8 477.51 1 488.03 1 490.14 13 491.11 10 495.65 2 508.15 173 509.13 20 564.61 1 NAME: Phosphatidylethanolamine 20 PRECURSORMZ: 796.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP(OCCN)(O)=O)(COC(CCCCCCCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCCCCCCCCC INCHI: InChI=1S/C45H84NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,26,28,32,34,43H,3-19,21,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b22-20-,28-26-,34-32- INCHIKEY: InChIKey=TXCGAZHTZHNUAI-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H84NO8P RETENTIONTIME: 39.04 IONMODE: Negative Links: MassBank UT001890; Comment: PrecursorMz=796.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 305.12 999 306.2 162 311.16 640 312.09 67 394.55 25 508.15 167 632.44 33 654.53 15 709.18 24 714.58 53 731.64 71 736.35 35 NAME: Phosphatidylethanolamine 20 PRECURSORMZ: 794.57 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COP(OCCN)(O)=O)COC(CCCCCCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C45H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,26,28,32,34,43H,3-13,15,17-19,21,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b16-14-,22-20-,28-26-,34-32- INCHIKEY: InChIKey=DKYWVDODHFEZIM-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C45H82NO8P RETENTIONTIME: 35.74 IONMODE: Negative Links: MassBank UT001891; Comment: PrecursorMz=794.57, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 28 229.17 1 259.11 102 260.22 8 282.88 1 285.13 6 286.12 1 291.3 1 301.22 4 303.06 999 304.11 102 311.14 596 312.21 78 331.08 1 381.05 2 438.99 1 441.19 1 448.18 4 481.99 5 489.64 5 490.27 17 491.2 4 500.12 9 508.03 314 509.03 46 563.58 2 696.4 1 710.67 2 730.68 22 NAME: Phosphatidylethanolamine 20 PRECURSORMZ: 792.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCCC(=O)OC(COP(OCCN)(O)=O)COC(CCCCCCCCCCCCCCCCCCC)=O)=CCC=CCC=CCC=CCCC INCHI: InChI=1S/C45H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h8,10,14,16,20,22,26,28,32,34,43H,3-7,9,11-13,15,17-19,21,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b10-8-,16-14-,22-20-,28-26-,34-32- INCHIKEY: InChIKey=DKYWVDODHFEZIM-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C45H80NO8P RETENTIONTIME: 30.87 IONMODE: Negative Links: MassBank UT001892; Comment: PrecursorMz=792.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 254.88 16 257.21 277 277.08 59 283.11 35 301.09 560 302.13 183 311.18 999 312.14 67 327.33 52 480.22 107 481.3 22 492.87 24 508.13 166 513.24 16 692.58 59 694.47 76 718.18 90 731.9 40 NAME: Phosphatidylethanolamine 20 PRECURSORMZ: 818.57 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)CC(COP(OCCN)(O)=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O INCHI: InChI=1S/C47H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,34,36,45H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-33,35,37-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,24-22-,30-28-,36-34- INCHIKEY: InChIKey=DKYWVDODHFEZIM-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C47H82NO8P RETENTIONTIME: 33.81 IONMODE: Negative Links: MassBank UT001893; Comment: PrecursorMz=818.57, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 283.13 491 284.13 151 311.17 999 312.18 149 327.08 896 328.07 123 490.16 19 506.1 42 507.58 58 508.24 723 509.16 53 523.98 17 613.02 8 680.73 8 733.98 12 743.5 54 744.21 87 NAME: Phosphatidylethanolamine 20 PRECURSORMZ: 816.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCCCCCCCCCCCCCCC)C(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C47H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,33-36,45H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-32,37-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,24-22-,30-28-,35-33-,36-34- INCHIKEY: InChIKey=DKYWVDODHFEZIM-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C47H80NO8P RETENTIONTIME: 22.85 IONMODE: Negative Links: MassBank UT001894; Comment: PrecursorMz=816.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 255.29 8 283.19 189 284.22 7 309.19 647 310.23 62 327.11 568 328.12 50 488.2 28 506.06 416 507.25 53 508.23 13 523.81 17 696.79 17 742.18 999 NAME: Phosphatidylethanolamine 20 PRECURSORMZ: 814.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(C(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)C(COC(=O)CCC=CCC=CCCCCCCCCCCCC)COP(O)(=O)OCCN INCHI: InChI=1S/C47H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,27-30,33-36,45H,3-4,6,8-10,12,14-16,18,20-21,23,25-26,31-32,37-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,24-22-,29-27-,30-28-,35-33-,36-34- INCHIKEY: InChIKey=DKYWVDODHFEZIM-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C47H78NO8P RETENTIONTIME: 17.52 IONMODE: Negative Links: MassBank UT001895; Comment: PrecursorMz=814.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 281.38 17 283.23 116 284.28 44 307.17 869 308.25 95 327.09 999 328.08 156 375.69 23 486.25 40 504.2 463 505.25 40 506.17 40 523.98 39 727.13 38 740.06 445 754.34 48 NAME: Phosphatidylethanolamine 20 PRECURSORMZ: 788.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COP(O)(=O)OCCN)COC(CCC=CCC=CCC=CCCCCCCCCC)=O INCHI: InChI=1S/C45H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,19-22,25-28,31-34,43H,3-13,15,17-18,23-24,29-30,35-42,46H2,1-2H3,(H,49,50)/b16-14-,21-19-,22-20-,27-25-,28-26-,33-31-,34-32- INCHIKEY: InChIKey=DKYWVDODHFEZIM-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C45H76NO8P RETENTIONTIME: 14.89 IONMODE: Negative Links: MassBank UT001896; Comment: PrecursorMz=788.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 28 255.3 39 260.6 27 279.27 73 281.03 91 300.96 15 303.11 999 303.99 172 305.11 508 325.19 36 326.55 45 329.41 23 422.83 38 423.78 43 478.26 49 484.19 28 502.01 170 502.75 56 504.14 48 505.1 525 506.1 300 507.37 13 658.87 15 680.56 105 685.45 16 701.52 47 705.83 12 714.28 529 729.28 16 NAME: Phosphatidylethanolamine 20 PRECURSORMZ: 810.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCC=CCCCCCC)=CCC=CCCC(OCC(OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C47H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27-30,33-36,45H,3-4,6,8-10,12,15,18,21,25-26,31-32,37-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,16-14-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- INCHIKEY: InChIKey=DKYWVDODHFEZIM-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C47H74NO8P RETENTIONTIME: 10.85 IONMODE: Negative Links: MassBank UT001897; Comment: PrecursorMz=810.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 249.24 18 259.12 84 259.95 22 267.23 16 268.99 11 283.13 99 283.86 8 286.25 12 303.09 999 304.04 32 327.15 256 449.89 12 482.17 11 500.23 96 500.96 38 524.27 145 525.15 25 562.68 11 723.01 22 NAME: Phosphatidylethanolamine 22 PRECURSORMZ: 798.6 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC(OCC(COP(OCCN)(O)=O)OC(CCC=CCC=CCCCCCCCCCC)=O)=O)CCCCCCCCCCCCCCC INCHI: InChI=1S/C45H86NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h26,28,32,34,43H,3-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b28-26-,34-32- INCHIKEY: InChIKey=DKYWVDODHFEZIM-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C45H86NO8P RETENTIONTIME: 44.64 IONMODE: Negative Links: MassBank UT001898; Comment: PrecursorMz=798.6, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 279.14 999 280.17 206 308.16 6 339.2 571 340.28 236 368.43 14 450.54 13 458.36 7 475.74 26 476.49 22 518.2 18 536.14 157 537.12 61 697.71 20 715.93 19 752.62 20 NAME: Phosphatidylethanolamine 22 PRECURSORMZ: 796.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C=CCCC(OC(COC(CCC=CCCCCCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O)C=CCCCCCCCCCC INCHI: InChI=1S/C45H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h26,28,31-34,43H,3-25,27,29-30,35-42,46H2,1-2H3,(H,49,50)/b28-26-,33-31-,34-32- INCHIKEY: InChIKey=DKYWVDODHFEZIM-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C45H84NO8P RETENTIONTIME: 34.1 IONMODE: Negative Links: MassBank UT001899; Comment: PrecursorMz=796.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 278.9 718 280.24 104 283.31 79 309.28 30 311.46 23 330.8 27 337.13 999 337.75 4 534.22 70 706.61 37 709.27 80 735.48 17 NAME: Phosphatidylethanolamine 22 PRECURSORMZ: 834.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(C(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)C(COP(OCCN)(O)=O)COC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O INCHI: InChI=1S/C49H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,47H,3-4,9-10,15-16,21-22,27-28,33-34,39-46,50H2,1-2H3,(H,53,54)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- INCHIKEY: InChIKey=DKYWVDODHFEZIM-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C49H74NO8P RETENTIONTIME: 9.6 IONMODE: Negative Links: MassBank UT001900; CAS 87879-53-6; Comment: PrecursorMz=834.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 259.05 15 283.14 772 284.18 97 284.84 22 327.15 999 328.11 116 505.82 94 506.43 6 524.01 876 525.21 122 747.07 71 752.62 8 NAME: Phosphatidylethanolamine alkenyl 16 PRECURSORMZ: 724.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC)=CCC=CCC=CCCC(OC(COP(O)(=O)OCCN)COC=CCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h19-20,22,24,28,30,33,36,40H,3-18,21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b20-19-,24-22-,30-28-,36-33+ INCHIKEY: InChIKey=DKYWVDODHFEZIM-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C41H76NO7P RETENTIONTIME: 25.63 IONMODE: Negative Links: MassBank UT001901; Comment: PrecursorMz=724.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 303.77 14 305.14 999 306.1 86 375.01 8 418.15 48 418.88 13 436.22 142 437.26 21 584 12 612.97 6 652.35 11 NAME: Phosphatidylethanolamine alkenyl 16 PRECURSORMZ: 722.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COP(O)(=O)OCCN)COC=CCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C41H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h13,15,19-20,22,24,28,30,33,36,40H,3-12,14,16-18,21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b15-13-,20-19-,24-22-,30-28-,36-33+ INCHIKEY: InChIKey=DKYWVDODHFEZIM-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C41H74NO7P RETENTIONTIME: 22.41 IONMODE: Negative Links: MassBank UT001902; Comment: PrecursorMz=722.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 205.28 3 237.08 1 238.95 1 255.23 1 256.13 2 259.16 113 260.41 1 285.09 7 301.29 1 303.07 999 304.25 28 375.03 3 418.23 58 419.16 1 436.08 392 437.27 13 481.7 1 NAME: Phosphatidylethanolamine alkenyl 16 PRECURSORMZ: 720.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=COCC(OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O)COP(O)(=O)OCCN)CCCCCCCCCCCCCC INCHI: InChI=1S/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,22,24,28,30,33,36,40H,3-6,8,10-12,14,16-18,21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b9-7-,15-13-,20-19-,24-22-,30-28-,36-33+ INCHIKEY: InChIKey=DKYWVDODHFEZIM-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C41H72NO7P RETENTIONTIME: 17.98 IONMODE: Negative Links: MassBank UT001903; Comment: PrecursorMz=720.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 21 202.93 8 205.08 18 240.17 18 255.6 13 257.07 287 258.4 45 283.42 24 301.16 999 302.07 65 303.57 100 304.28 10 374.89 20 415.91 12 418.08 96 419.23 20 436.11 673 437.07 64 480.03 10 486.96 19 598.5 15 618.02 5 NAME: Phosphatidylethanolamine alkenyl 16 PRECURSORMZ: 750.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCCCCCCCC INCHI: InChI=1S/C43H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h17,19,21-22,24,26,30,32,35,38,42H,3-16,18,20,23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b19-17-,22-21-,26-24-,32-30-,38-35+ INCHIKEY: InChIKey=DKYWVDODHFEZIM-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C43H78NO7P RETENTIONTIME: 27.34 IONMODE: Negative Links: MassBank UT001904; Comment: PrecursorMz=750.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 233.09 5 234.24 9 239.03 14 287.29 33 288.34 8 303.33 33 328.9 6 331.18 999 332.14 210 332.79 7 375.1 14 418.22 51 419.4 32 436.09 348 437.03 30 464.41 23 573.6 4 658.86 4 718.63 21 NAME: Phosphatidylethanolamine alkenyl 16 PRECURSORMZ: 748.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC INCHI: InChI=1S/C43H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,24,26,30,32,35,38,42H,3-10,12,14-16,18,20,23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b13-11-,19-17-,22-21-,26-24-,32-30-,38-35+ INCHIKEY: InChIKey=CGIGDMFJXJATDK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H76NO7P RETENTIONTIME: 22.75 IONMODE: Negative Links: MassBank UT001905; CAS 139367-65-0; Comment: PrecursorMz=748.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 36 217.1 1 231.01 13 238.02 2 239.32 8 251.01 1 257.2 2 259.2 5 282.19 1 283.1 8 284.03 1 285.16 115 286.1 16 293.42 1 301.15 11 303.05 21 304.09 2 311.19 6 326.98 9 327.84 2 329.08 999 330.07 163 331.24 1 349.46 3 375.17 4 418 72 419.54 10 421.28 1 436.11 399 437.09 36 438.05 14 444.21 1 445.48 3 462.22 6 530.69 1 636.23 6 674.44 4 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 728.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC=COCC(OC(CCC=CCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)CCCCCCCCCCCCC INCHI: InChI=1S/C41H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33,36,40H,3-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b30-28-,36-33+ INCHIKEY: InChIKey=CGIGDMFJXJATDK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H80NO7P RETENTIONTIME: 39.34 IONMODE: Negative Links: MassBank UT001906; Comment: PrecursorMz=728.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 281.14 999 282.2 254 446.25 47 459.88 7 464.23 167 465.17 23 615.38 16 645.63 5 668.51 14 670.56 16 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 726.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC=COCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(O)(=O)OCCN)CCCCCCCCCCCCC INCHI: InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,33,36,40H,3-21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b24-22-,30-28-,36-33+ INCHIKEY: InChIKey=CGIGDMFJXJATDK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H78NO7P RETENTIONTIME: 32.84 IONMODE: Negative Links: MassBank UT001907; Comment: PrecursorMz=726.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 261.09 5 279.19 999 280.15 102 446.14 6 447.23 20 460.6 5 464.14 182 465.27 6 488.78 6 520.92 8 669.15 8 694.42 23 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 726.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC=COCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(O)(=O)OCCN)CCCCCCCCCCCCC INCHI: InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,33,36,40H,3-21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b24-22-,30-28-,36-33+ INCHIKEY: InChIKey=CGIGDMFJXJATDK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H78NO7P RETENTIONTIME: 32.84 IONMODE: Negative Links: MassBank UT001908; Comment: PrecursorMz=726.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 261.09 5 279.19 999 280.15 102 446.14 6 447.23 20 460.6 5 464.14 182 465.27 6 488.78 6 520.92 8 669.15 8 694.42 23 NAME: Phosphatidylethanolamine alkenyl 20 PRECURSORMZ: 754.58 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCC=CCC=CCCC(OC(COP(OCCN)(O)=O)COCCCC=CCCCCCCCCCCCCCCC)=O)CCCCC INCHI: InChI=1S/C43H82NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44)51-43(45)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h24,26,29-32,42H,3-23,25,27-28,33-41,44H2,1-2H3,(H,46,47)/b26-24-,31-29-,32-30- INCHIKEY: InChIKey=CGIGDMFJXJATDK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H82NO7P RETENTIONTIME: 41.73 IONMODE: Negative Links: MassBank UT001909; Comment: PrecursorMz=754.58, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 279.2 999 280.28 94 307.09 11 390.79 31 432.22 14 445.28 37 473.98 25 492.21 109 635.59 10 NAME: Phosphatidylethanolamine alkenyl 20 PRECURSORMZ: 754.58 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCC=CCC=CCCC(OC(COP(OCCN)(O)=O)COCCCC=CCCCCCCCCCCCCCCC)=O)CCCCC INCHI: InChI=1S/C43H82NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44)51-43(45)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h24,26,29-32,42H,3-23,25,27-28,33-41,44H2,1-2H3,(H,46,47)/b26-24-,31-29-,32-30- INCHIKEY: InChIKey=CGIGDMFJXJATDK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H82NO7P RETENTIONTIME: 41.73 IONMODE: Negative Links: MassBank UT001910; Comment: PrecursorMz=754.58, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 279.2 999 280.28 94 307.09 11 390.79 31 432.22 14 445.28 37 473.98 25 492.21 109 635.59 10 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 750.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC INCHI: InChI=1S/C43H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,24,26,30,32,35,38,42H,3-12,14,16-18,20,22-23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b15-13-,21-19-,26-24-,32-30-,38-35+ INCHIKEY: InChIKey=CGIGDMFJXJATDK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H78NO7P RETENTIONTIME: 30.59 IONMODE: Negative Links: MassBank UT001911; Comment: PrecursorMz=750.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 217.04 2 255.13 3 259.15 96 260.11 9 267.02 8 269.13 1 283.19 6 285.24 4 303.05 999 304.13 66 328.25 1 391.24 2 403.21 1 446.15 80 447.2 4 464.18 411 465.21 41 665 1 706.97 1 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 748.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCC INCHI: InChI=1S/C43H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h7,9,13,15,19,21,24,26,30,32,35,38,42H,3-6,8,10-12,14,16-18,20,22-23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b9-7-,15-13-,21-19-,26-24-,32-30-,38-35+ INCHIKEY: InChIKey=CGIGDMFJXJATDK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H76NO7P RETENTIONTIME: 25.72 IONMODE: Negative Links: MassBank UT001912; Comment: PrecursorMz=748.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 257.06 266 282.63 15 301.14 999 302 276 303.14 107 462.09 55 464.13 615 465.03 119 481.68 18 671.5 18 716.44 40 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 778.57 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCC)CCCCC=COCC(COP(OCCN)(O)=O)OC(CCC=CCC=CCC=CCC=CCCCCCCCC)=O INCHI: InChI=1S/C45H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19,22-23,26,28,32,34,37,40,44H,3-16,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b19-17-,23-22-,28-26-,34-32-,40-37+ INCHIKEY: InChIKey=CGIGDMFJXJATDK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H82NO7P RETENTIONTIME: 35.94 IONMODE: Negative Links: MassBank UT001913; Comment: PrecursorMz=778.57, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 287.05 22 288.22 29 331.08 999 332.13 253 446.2 64 464.18 384 465.2 36 468.19 5 585.46 9 696.3 5 697.35 16 704.32 8 717.94 7 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 776.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCC)CCCCC=COCC(COP(OCCN)(O)=O)OC(CCC=CCC=CCC=CCC=CCC=CCCCCC)=O INCHI: InChI=1S/C45H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,26,28,32,34,37,40,44H,3-10,12,14-16,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b13-11-,19-17-,23-22-,28-26-,34-32-,40-37+ INCHIKEY: InChIKey=CGIGDMFJXJATDK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H80NO7P RETENTIONTIME: 30.86 IONMODE: Negative Links: MassBank UT001914; CAS 139491-19-3; Comment: PrecursorMz=776.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 33 229.2 4 231.03 9 283.01 55 284.54 30 285.24 83 286.07 12 288.22 4 311.21 19 327.05 87 329.01 999 330.18 168 331.27 2 392.76 3 405.03 2 406.31 3 446.19 38 447.04 3 448.11 17 462.08 2 464.17 409 465.12 67 466.24 104 467.27 34 507.99 1 545.96 3 611.95 3 612.77 5 674.91 2 701.62 5 702.27 160 715.5 3 732.11 5 759.57 6 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 774.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCC)CCCCC=COCC(COP(OCCN)(O)=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O INCHI: InChI=1S/C45H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,37,40,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32-,40-37+ INCHIKEY: InChIKey=CGIGDMFJXJATDK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H78NO7P RETENTIONTIME: 28.49 IONMODE: Negative Links: MassBank UT001915; CAS 139367-62-7; Comment: PrecursorMz=774.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 27 229.07 7 230.12 2 249.3 2 265.3 2 267.38 7 278.98 6 281.01 35 283.05 582 284.17 39 309.1 6 327.04 999 328.16 77 390.05 2 403.17 13 418.97 3 420.76 1 446.21 201 447.33 20 464.16 958 465.28 72 493.33 3 511.39 7 585.11 3 617.72 1 691.43 5 716.06 4 742.45 2 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 726.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(OP(OCC(COC=CCC=CCCCCCCCCCCCCC)OC(CCC=CCCCCCCCCCCCCC)=O)(O)=O)CN INCHI: InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,33,36,40H,3-26,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b29-27-,30-28-,36-33+ INCHIKEY: InChIKey=CGIGDMFJXJATDK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H78NO7P RETENTIONTIME: 29.01 IONMODE: Negative Links: MassBank UT001916; Comment: PrecursorMz=726.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 278.97 22 281.09 999 282 66 307.01 8 401.1 12 443.89 48 462.26 147 463.26 48 473.22 12 550.58 18 662.72 16 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 748.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(OCC(OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)COC=CCC=CCCCCCCCCCCCCC)(O)=O INCHI: InChI=1S/C43H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,24,26,29-32,35,38,42H,3-12,14,16-18,20,22-23,25,27-28,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b15-13-,21-19-,26-24-,31-29-,32-30-,38-35+ INCHIKEY: InChIKey=CGIGDMFJXJATDK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H76NO7P RETENTIONTIME: 21.61 IONMODE: Negative Links: MassBank UT001917; Comment: PrecursorMz=748.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 259.04 106 260.24 8 263.3 10 285.12 19 303.06 999 304.2 84 328.07 13 444.3 8 444.98 19 462.18 438 463.2 104 463.89 8 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 776.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(C(COC=CCC=CCCCCCCCCCCCCC)COP(O)(=O)OCCN)C(=O)CCC=CCC=CCC=CCC=CCCCCCCCC INCHI: InChI=1S/C45H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19,22-23,26,28,31-34,37,40,44H,3-16,18,20-21,24-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b19-17-,23-22-,28-26-,33-31-,34-32-,40-37+ INCHIKEY: InChIKey=CGIGDMFJXJATDK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H80NO7P RETENTIONTIME: 26.24 IONMODE: Negative Links: MassBank UT001918; Comment: PrecursorMz=776.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 233.05 10 233.94 8 265.2 20 269.29 12 281.13 7 287.19 65 288.54 15 331.24 999 332.31 184 333.42 9 444.12 49 452.7 7 461.32 17 462.29 287 463.28 26 509.94 18 693.31 15 694.94 8 702.1 207 712.69 20 716.35 81 717.58 18 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 774.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(C(COC=CCC=CCCCCCCCCCCCCC)COP(O)(=O)OCCN)C(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC INCHI: InChI=1S/C45H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,26,28,31-34,37,40,44H,3-10,12,14-16,18,20-21,24-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b13-11-,19-17-,23-22-,28-26-,33-31-,34-32-,40-37+ INCHIKEY: InChIKey=HYYBABOKPJLUIN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H78NO7P RETENTIONTIME: 21.62 IONMODE: Negative Links: MassBank UT001919; Comment: PrecursorMz=774.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 33 251.21 6 255.01 75 256.06 4 256.93 8 265.32 19 278.84 10 281.2 39 283.28 11 285.17 115 307.14 398 308.18 153 308.99 15 327.21 7 328.04 12 329.04 999 330.24 90 390.99 78 444 65 461.13 11 462.24 314 463.4 31 464.66 9 465.29 23 466.23 28 482.98 41 483.94 12 495.01 17 516.61 4 518.28 24 619.65 12 700.09 11 712.66 8 714.69 18 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 772.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CCCC(OC(COC=CCC=CCCCCCCCCCCCCC)COP(O)(=O)OCCN)=O)CC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C45H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,31-34,37,40,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,28-26-,33-31-,34-32-,40-37+ INCHIKEY: InChIKey=HYYBABOKPJLUIN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H76NO7P RETENTIONTIME: 19.67 IONMODE: Negative Links: MassBank UT001920; Comment: PrecursorMz=772.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 228.29 4 229.06 16 249.12 26 250.09 10 266.15 6 279.26 6 281.05 19 283.07 535 284.11 61 309.19 8 327.08 999 328.11 157 402.21 2 431.06 3 444.25 126 445.3 55 462.16 867 463.2 181 595.48 5 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 770.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CCCC(=O)OC(COP(O)(=O)OCCN)COC=CCC=CCC=CCCCCCCCCCC)CC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C45H74NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,25-28,31-34,37,40,44H,3-4,6,8-10,12,14-16,18,20-21,24,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,27-25-,28-26-,33-31-,34-32-,40-37+ INCHIKEY: InChIKey=HYYBABOKPJLUIN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H74NO7P RETENTIONTIME: 14.42 IONMODE: Negative Links: MassBank UT001921; Comment: PrecursorMz=770.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 255.01 32 259.02 52 279.34 47 283.17 684 293.12 48 301.48 34 303.05 154 303.96 32 327.11 822 328.31 156 391.22 34 440.01 37 441.99 210 460.1 999 461.36 251 484.28 134 488.98 52 532.06 52 709.93 82 NAME: Phosphatidylethanolamine alkenyl 20 PRECURSORMZ: 778.58 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCCCCCC)COP(OCCN)(O)=O INCHI: InChI=1S/C45H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-50-42-44(43-52-54(48,49)51-41-39-46)53-45(47)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,26,28,32,34,37,40,44H,3-13,15,17-19,21,23-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b16-14-,22-20-,28-26-,34-32-,40-37+ INCHIKEY: InChIKey=HYYBABOKPJLUIN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H82NO7P RETENTIONTIME: 39.75 IONMODE: Negative Links: MassBank UT001922; Comment: PrecursorMz=778.58, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 259.16 100 260.07 8 303.1 999 304.1 60 465.5 12 474.2 97 492.23 440 493.34 68 540.32 18 587.07 16 636.08 7 648.35 15 652.91 9 695.59 5 713.99 5 718.45 5 NAME: Phosphatidylethanolamine alkenyl 20 PRECURSORMZ: 802.57 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(OCCN)(O)=O)C=CCCCCCCCCCCCCCCCCCC INCHI: InChI=1S/C47H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,34,36,39,42,46H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,24-23-,30-28-,36-34-,42-39+ INCHIKEY: InChIKey=HYYBABOKPJLUIN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H82NO7P RETENTIONTIME: 37.41 IONMODE: Negative Links: MassBank UT001923; Comment: PrecursorMz=802.57, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 21 229.2 10 283.14 558 284.16 42 295.21 21 308.64 17 327.1 888 327.98 121 447.31 7 474.41 93 475.43 74 492.13 999 493.13 126 506.19 7 638.3 24 659.48 5 661.61 4 704.68 3 719.76 8 720.38 16 745.22 3 766.28 7 NAME: Phosphatidylethanolamine alkyl 16 PRECURSORMZ: 724.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(OP(O)(=O)OCCN)C(COCCCCCCCCCCCCCCCC)OC(CCC=CCC=CCC=CCC=CCCCCCC)=O INCHI: InChI=1S/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h13,15,19-20,22,24,28,30,40H,3-12,14,16-18,21,23,25-27,29,31-39,42H2,1-2H3,(H,44,45)/b15-13-,20-19-,24-22-,30-28- INCHIKEY: InChIKey=HYYBABOKPJLUIN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H76NO7P RETENTIONTIME: 24.26 IONMODE: Negative Links: MassBank UT001924; Comment: PrecursorMz=724.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 258.92 68 279.18 30 303.06 999 304.11 60 419.73 38 420.4 17 436.99 11 438.24 370 439.31 63 440.08 20 493.81 11 542.06 36 637.69 24 683.73 45 NAME: Phosphatidylethanolamine alkyl 18 PRECURSORMZ: 728.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(OP(O)(=O)OCCN)C(COCCCCCCCCCCCCCCCCCC)OC(CCC=CCC=CCCCCCCCCCC)=O INCHI: InChI=1S/C41H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,40H,3-21,23,25-27,29,31-39,42H2,1-2H3,(H,44,45)/b24-22-,30-28- INCHIKEY: InChIKey=HYYBABOKPJLUIN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H80NO7P RETENTIONTIME: 34.77 IONMODE: Negative Links: MassBank UT001925; Comment: PrecursorMz=728.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 243.24 15 274.68 7 279.18 999 280.25 38 380.86 9 405.07 10 436.9 9 447.91 12 449.12 7 466.17 223 467.03 34 623.58 30 641.78 13 671.68 20 692.73 11 697.53 11 NAME: Phosphatidylethanolamine alkyl 18 PRECURSORMZ: 728.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(OP(O)(=O)OCCN)C(COCCCCCCCCCCCCCCCCCC)OC(CCC=CCC=CCCCCCCCCCC)=O INCHI: InChI=1S/C41H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,40H,3-21,23,25-27,29,31-39,42H2,1-2H3,(H,44,45)/b24-22-,30-28- INCHIKEY: InChIKey=HYYBABOKPJLUIN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H80NO7P RETENTIONTIME: 34.77 IONMODE: Negative Links: MassBank UT001926; Comment: PrecursorMz=728.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 243.24 15 274.68 7 279.18 999 280.25 38 380.86 9 405.07 10 436.9 9 447.91 12 449.12 7 466.17 223 467.03 34 623.58 30 641.78 13 671.68 20 692.73 11 697.53 11 NAME: Phosphatidylethanolamine alkyl 20 PRECURSORMZ: 756.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCCOCC(COP(OCCN)(O)=O)OC(CCC=CCC=CCCCCCCCCCC)=O)CCCCC INCHI: InChI=1S/C43H84NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44)51-43(45)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h24,26,30,32,42H,3-23,25,27-29,31,33-41,44H2,1-2H3,(H,46,47)/b26-24-,32-30- INCHIKEY: InChIKey=HYYBABOKPJLUIN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H84NO7P RETENTIONTIME: 43.71 IONMODE: Negative Links: MassBank UT001927; Comment: PrecursorMz=756.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 279.14 999 280.09 110 309.2 6 311.51 3 328.03 3 336.24 3 396.98 14 433.23 16 476.52 24 477.4 18 494.26 285 495.31 48 671.43 10 674.2 10 674.86 3 712.49 6 723.97 11 NAME: Phosphatidylethanolamine alkyl 20 PRECURSORMZ: 756.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCCOCC(COP(OCCN)(O)=O)OC(CCC=CCC=CCCCCCCCCCC)=O)CCCCC INCHI: InChI=1S/C43H84NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44)51-43(45)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h24,26,30,32,42H,3-23,25,27-29,31,33-41,44H2,1-2H3,(H,46,47)/b26-24-,32-30- INCHIKEY: InChIKey=HYYBABOKPJLUIN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H84NO7P RETENTIONTIME: 43.71 IONMODE: Negative Links: MassBank UT001928; Comment: PrecursorMz=756.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 279.14 999 280.09 110 309.2 6 311.51 3 328.03 3 336.24 3 396.98 14 433.23 16 476.52 24 477.4 18 494.26 285 495.31 48 671.43 10 674.2 10 674.86 3 712.49 6 723.97 11 NAME: Phosphatidylethanolamine alkyl 18 PRECURSORMZ: 752.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC(=O)OC(COP(OCCN)(O)=O)COCCCCCCCCCCCCCCCCCC)=CCC=CCC=CCC=CCCCCCC INCHI: InChI=1S/C43H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,24,26,30,32,42H,3-12,14,16-18,20,22-23,25,27-29,31,33-41,44H2,1-2H3,(H,46,47)/b15-13-,21-19-,26-24-,32-30- INCHIKEY: InChIKey=HYYBABOKPJLUIN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H80NO7P RETENTIONTIME: 32.67 IONMODE: Negative Links: MassBank UT001929; Comment: PrecursorMz=752.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 259.23 146 303.09 999 304.06 94 330.92 17 448.15 45 466.09 541 467.14 71 472.11 13 532.05 23 669.34 21 671.31 41 691.8 30 NAME: Phosphatidylethanolamine alkyl 20 PRECURSORMZ: 780.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COP(OCCN)(O)=O)COCCCCCCCCCCCCCCCCCCCC INCHI: InChI=1S/C45H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-50-42-44(43-52-54(48,49)51-41-39-46)53-45(47)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,26,28,32,34,44H,3-13,15,17-19,21,23-25,27,29-31,33,35-43,46H2,1-2H3,(H,48,49)/b16-14-,22-20-,28-26-,34-32- INCHIKEY: InChIKey=HYYBABOKPJLUIN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H84NO7P RETENTIONTIME: 42.15 IONMODE: Negative Links: MassBank UT001930; Comment: PrecursorMz=780.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 231.27 26 259.32 29 267.15 31 268.76 18 303.06 999 304.14 83 333.09 29 334.3 28 421.85 20 446.11 16 464.09 21 476.61 19 494.36 320 495.73 23 505.34 37 699.41 24 NAME: Phosphatidylethanolamine alkyl 20 PRECURSORMZ: 804.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: P(OCC(COCCCCCCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)(OCCN)(O)=O INCHI: InChI=1S/C47H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,34,36,46H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-45,48H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,24-23-,30-28-,36-34- INCHIKEY: InChIKey=HYYBABOKPJLUIN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H84NO7P RETENTIONTIME: 39.59 IONMODE: Negative Links: MassBank UT001931; CAS 280135-74-2; Comment: PrecursorMz=804.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 273.36 39 283.12 248 284.05 39 327.09 999 327.95 62 328.97 310 329.98 27 476.51 97 492.56 43 494.28 921 495.13 110 567.54 70 640.41 180 699.48 47 723.53 126 730.41 231 NAME: Phosphatidylethanolamine lyso 16 PRECURSORMZ: 452.28 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)29-20(18-23)19-28-30(25,26)27-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26) INCHIKEY: InChIKey=HYYBABOKPJLUIN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C21H44NO7P RETENTIONTIME: 2.63 IONMODE: Negative Links: MassBank UT001932; CAS 10187-40-3; LIPIDBANK PGP3084; Comment: PrecursorMz=452.28, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 140 1 152.92 1 195.92 28 213.94 16 255.09 999 391.06 2 NAME: Phosphatidylethanolamine lyso 17 PRECURSORMZ: 466.29 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C22H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(25)30-21(19-24)20-29-31(26,27)28-18-17-23/h21,24H,2-20,23H2,1H3,(H,26,27) INCHIKEY: InChIKey=IIBYAHWJQTYFKB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C22H46NO7P RETENTIONTIME: 3.2 IONMODE: Negative Links: MassBank UT001933; Comment: PrecursorMz=466.29, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 171.02 6 195.88 33 213.79 22 269.1 999 270.08 14 270.69 10 404.93 7 423.14 5 445.79 5 NAME: Phosphatidylethanolamine lyso 18 PRECURSORMZ: 480.31 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28) INCHIKEY: InChIKey=IIBYAHWJQTYFKB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C23H48NO7P RETENTIONTIME: 3.86 IONMODE: Negative Links: MassBank UT001934; CAS 106182-18-7; Comment: PrecursorMz=480.31, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 139.84 1 153.14 1 195.87 15 214.02 12 217.07 1 265.24 1 283.13 999 284.24 3 298.84 1 398.58 1 418.96 6 NAME: Phosphatidylethanolamine lyso 18 PRECURSORMZ: 478.29 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCC=CCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h14-15,22,25H,2-13,16-21,24H2,1H3,(H,27,28)/b15-14- INCHIKEY: InChIKey=IIBYAHWJQTYFKB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C23H46NO7P RETENTIONTIME: 2.51 IONMODE: Negative Links: MassBank UT001935; Comment: PrecursorMz=478.29, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 195.92 13 213.91 12 281.13 999 282.16 37 284.95 10 303.11 25 320.73 5 373.78 4 392.57 8 417.73 6 418.74 5 419.35 12 426.72 10 NAME: Phosphatidylethanolamine lyso 18 PRECURSORMZ: 476.28 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCC=CCC=CCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h11-12,14-15,22,25H,2-10,13,16-21,24H2,1H3,(H,27,28)/b12-11-,15-14- INCHIKEY: InChIKey=IIBYAHWJQTYFKB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C23H44NO7P RETENTIONTIME: 2.02 IONMODE: Negative Links: MassBank UT001936; Comment: PrecursorMz=476.28, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 152.71 1 196.11 2 204.06 1 213.96 12 261.32 1 279.05 999 279.82 4 334.86 1 402.88 1 NAME: Phosphatidylethanolamine lyso 20 PRECURSORMZ: 508.34 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C25H52NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h24,27H,2-23,26H2,1H3,(H,29,30) INCHIKEY: InChIKey=IIBYAHWJQTYFKB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C25H52NO7P RETENTIONTIME: 6.32 IONMODE: Negative Links: MassBank UT001937; Comment: PrecursorMz=508.34, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 195.82 9 214 12 311.15 999 312.24 97 416.67 10 426.67 5 NAME: Phosphatidylethanolamine lyso 20 PRECURSORMZ: 506.33 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCC=CCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C25H50NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h16-17,24,27H,2-15,18-23,26H2,1H3,(H,29,30)/b17-16- INCHIKEY: InChIKey=IIBYAHWJQTYFKB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C25H50NO7P RETENTIONTIME: 3.63 IONMODE: Negative Links: MassBank UT001938; Comment: PrecursorMz=506.33, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 214.09 28 282.78 5 309.11 999 310.13 100 423.8 5 424.89 23 432.73 6 443.64 7 445.62 6 447.14 4 NAME: Phosphatidylethanolamine lyso 20 PRECURSORMZ: 502.29 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCC=CCC=CCC=CCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h10-11,13-14,16-17,24,27H,2-9,12,15,18-23,26H2,1H3,(H,29,30)/b11-10-,14-13-,17-16- INCHIKEY: InChIKey=IIBYAHWJQTYFKB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C25H46NO7P RETENTIONTIME: 2.16 IONMODE: Negative Links: MassBank UT001939; Comment: PrecursorMz=502.29, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 213.82 11 302.98 7 305.1 999 306.28 73 321.86 6 343.79 7 359.58 23 382.89 12 417.33 14 420.31 19 429.62 14 436.66 13 442.64 5 NAME: Phosphatidylethanolamine lyso 20 PRECURSORMZ: 500.28 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h7-8,10-11,13-14,16-17,24,27H,2-6,9,12,15,18-23,26H2,1H3,(H,29,30)/b8-7-,11-10-,14-13-,17-16- INCHIKEY: InChIKey=IIBYAHWJQTYFKB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C25H44NO7P RETENTIONTIME: 1.93 IONMODE: Negative Links: MassBank UT001940; Comment: PrecursorMz=500.28, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 163 1 195.88 2 205.1 13 213.92 35 224.96 1 229.84 1 249.03 1 258.95 54 285.24 1 301.43 2 303 999 304.03 6 357.15 1 358.79 5 396.23 1 401.63 1 NAME: Phosphatidylethanolamine lyso 20 PRECURSORMZ: 498.26 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C25H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h4-5,7-8,10-11,13-14,16-17,24,27H,2-3,6,9,12,15,18-23,26H2,1H3,(H,29,30)/b5-4-,8-7-,11-10-,14-13-,17-16- INCHIKEY: InChIKey=IIBYAHWJQTYFKB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C25H42NO7P RETENTIONTIME: 1.72 IONMODE: Negative Links: MassBank UT001941; Comment: PrecursorMz=498.26, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 163.17 5 202.94 31 203.55 7 213.9 63 222.94 21 257.12 251 283.04 7 301.12 999 302.09 50 318.92 15 333.59 6 356.91 20 370.79 6 409.34 10 415.78 24 416.85 28 437.58 9 438.36 7 NAME: Phosphatidylethanolamine lyso 22 PRECURSORMZ: 524.28 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C27H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)35-26(24-29)25-34-36(31,32)33-23-22-28/h3-4,6-7,9-10,12-13,15-16,18-19,26,29H,2,5,8,11,14,17,20-25,28H2,1H3,(H,31,32)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- INCHIKEY: InChIKey=IIBYAHWJQTYFKB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C27H44NO7P RETENTIONTIME: 1.83 IONMODE: Negative Links: MassBank UT001942; CAS 120282-73-7; Comment: PrecursorMz=524.28, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 34 152.91 2 161.13 1 163.05 1 177 5 189.25 1 190.97 28 191.94 1 193.05 1 196.15 3 200.85 1 203.23 3 213.94 53 229 31 230.25 2 231 1 249.05 7 251.28 1 255.24 1 267.06 1 283.06 440 284.18 6 309.05 11 327.03 999 327.93 19 346.71 1 381.37 1 382.15 3 443.06 1 465.98 1 480.27 3 482.36 1 503.65 1 505.12 1 506.01 1 NAME: Phosphatidylethanolamine lyso alkenyl 16 PRECURSORMZ: 436.28 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCC=COC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C21H44NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-26-21(19-23)20-28-29(24,25)27-18-16-22/h15,17,21,23H,2-14,16,18-20,22H2,1H3,(H,24,25)/b17-15+ INCHIKEY: InChIKey=IIBYAHWJQTYFKB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C21H44NO6P RETENTIONTIME: 3.11 IONMODE: Negative Links: MassBank UT001943; Comment: PrecursorMz=436.28, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 139.81 46 147.99 20 152.77 21 186.81 15 195.94 999 196.96 40 239.18 201 359.02 19 375.16 581 376.22 41 416.76 55 NAME: Phosphatidylethanolamine lyso alkenyl 18 PRECURSORMZ: 464.31 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCCC=COC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C23H48NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-23(21-25)22-30-31(26,27)29-20-18-24/h17,19,23,25H,2-16,18,20-22,24H2,1H3,(H,26,27)/b19-17+ INCHIKEY: InChIKey=IIBYAHWJQTYFKB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C23H48NO6P RETENTIONTIME: 4.69 IONMODE: Negative Links: MassBank UT001944; Comment: PrecursorMz=464.31, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 195.94 999 196.82 42 259.91 29 267.31 316 282.77 21 375.12 31 382.02 81 403.06 671 404.23 92 NAME: Phosphatidylethanolamine lyso alkenyl 18 PRECURSORMZ: 464.31 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCCC=COC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C23H48NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-23(21-25)22-30-31(26,27)29-20-18-24/h17,19,23,25H,2-16,18,20-22,24H2,1H3,(H,26,27)/b19-17+ INCHIKEY: InChIKey=IIBYAHWJQTYFKB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C23H48NO6P RETENTIONTIME: 4.69 IONMODE: Negative Links: MassBank UT001945; Comment: PrecursorMz=464.31, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 195.94 999 196.82 42 259.91 29 267.31 316 282.77 21 375.12 31 382.02 81 403.06 671 404.23 92 NAME: Phosphatidylglyceride 16 PRECURSORMZ: 747.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: P(OCC(CO)O)(O)(=O)OCC(OC(CCC=CCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCC INCHI: InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h26,28,37-38,41-42H,3-25,27,29-36H2,1-2H3,(H,45,46)/b28-26- INCHIKEY: InChIKey=IIBYAHWJQTYFKB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C40H77O10P RETENTIONTIME: 20.65 IONMODE: Negative Links: MassBank UT001946; Comment: PrecursorMz=747.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 36 226.93 3 228.9 1 230.29 1 248.97 4 255.03 379 256.06 75 281.07 999 282.12 100 283.06 167 284.05 72 284.76 1 303 4 327.06 348 328.04 133 329.02 6 376.08 2 391.02 138 391.97 33 417.1 35 418.15 79 419.22 19 420.11 2 436.12 285 437.23 95 438.17 17 465.07 98 465.97 12 483.15 100 484 5 491.05 22 506.19 2 507.37 2 509 2 510.06 6 672.91 4 687.19 6 NAME: Phosphatidylglyceride 16 PRECURSORMZ: 745.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: P(OCC(CO)O)(O)(=O)OCC(OC(=O)CCC=CCC=CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC INCHI: InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,26,28,37-38,41-42H,3-19,21,23-25,27,29-36H2,1-2H3,(H,45,46)/b22-20-,28-26- INCHIKEY: InChIKey=STJLVHWMYQXCPB-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C40H75O10P RETENTIONTIME: 15.51 IONMODE: Negative Links: MassBank UT001947; Comment: PrecursorMz=745.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 236.97 5 255.12 472 256.06 33 279.01 999 280.24 158 327.33 9 391.04 199 392.31 12 416.96 17 465.01 98 483.04 136 484.24 17 489.14 62 490.14 11 507.39 12 540.34 13 631.54 6 653.76 16 654.66 11 656 12 657.81 19 671.47 10 680.88 123 NAME: Phosphatidylglyceride 16 PRECURSORMZ: 773.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCC(=O)OCC(COP(OCC(O)CO)(O)=O)OC(=O)CCC=CCC=CCCCCCCCCCCCC)CCCCCCCCCCC INCHI: InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(46)52-40(38-51-53(47,48)50-36-39(44)35-43)37-49-41(45)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h22,24,28,30,39-40,43-44H,3-21,23,25-27,29,31-38H2,1-2H3,(H,47,48)/b24-22-,30-28- INCHIKEY: InChIKey=STJLVHWMYQXCPB-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C42H79O10P RETENTIONTIME: 21.35 IONMODE: Negative Links: MassBank UT001948; Comment: PrecursorMz=773.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 29 226.93 10 255.11 545 256.15 76 283.41 11 285.16 26 307.13 999 308.22 148 326.97 74 329.16 146 391.03 110 392.19 8 403 7 443.11 6 444.03 10 446.23 24 462.4 98 463.25 42 464.08 19 465.11 77 466.11 15 483.16 71 517.82 17 535.16 15 628.8 22 685.31 10 711.11 6 713.99 9 715.35 8 729.88 13 NAME: Phosphatidylglyceride 18 PRECURSORMZ: 773.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCCCCCCCCC(=O)OCC(COP(OCC(O)CO)(O)=O)OC(=O)CCC=CCC=CCCCCCCCCCC INCHI: InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,39-40,43-44H,3-21,23,25-27,29,31-38H2,1-2H3,(H,47,48)/b24-22-,30-28- INCHIKEY: InChIKey=STJLVHWMYQXCPB-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C42H79O10P RETENTIONTIME: 22.55 IONMODE: Negative Links: MassBank UT001949; Comment: PrecursorMz=773.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 279.23 999 280.11 199 281.5 16 283.16 629 284.15 115 308.1 34 329.06 34 415.08 48 419.09 230 470.16 26 487.96 26 491.78 18 493.4 63 494.07 9 511.25 202 512.2 26 671.95 34 699.19 12 NAME: Phosphatidylglyceride 18 PRECURSORMZ: 773.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(OC(=O)CCC=CCCCCCCCCCCCCC)COP(OCC(O)CO)(O)=O)OC(CCC=CCCCCCCCCCCCCC)=O INCHI: InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,39-40,43-44H,3-26,31-38H2,1-2H3,(H,47,48)/b29-27-,30-28- INCHIKEY: InChIKey=STJLVHWMYQXCPB-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C42H79O10P RETENTIONTIME: 14.79 IONMODE: Negative Links: MassBank UT001950; Comment: PrecursorMz=773.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 27 266.73 14 279.42 15 281.03 999 282.1 130 309.24 5 325.19 6 327.33 20 343.95 11 400.66 5 402.82 14 416.54 5 417.96 16 418.81 15 464.18 8 491.07 21 491.84 10 492.7 11 509.17 58 510.36 31 594.33 3 611.86 9 624.59 18 626.22 48 669.64 12 683.94 18 684.8 11 709.23 6 NAME: Phosphatidylglyceride 18 PRECURSORMZ: 771.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O=C(CCC=CCCCCCCCCCCCCC)OCC(COP(OCC(O)CO)(O)=O)OC(=O)CCC=CCC=CCCCCCCCCCC INCHI: InChI=1S/C42H77O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,27-30,39-40,43-44H,3-21,23,25-26,31-38H2,1-2H3,(H,47,48)/b24-22-,29-27-,30-28- INCHIKEY: InChIKey=STJLVHWMYQXCPB-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C42H77O10P RETENTIONTIME: 10.69 IONMODE: Negative Links: MassBank UT001951; Comment: PrecursorMz=771.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 255.18 27 279.1 999 280.46 320 281.21 838 282.27 307 435.42 38 489.2 33 491.89 46 509.17 25 574.24 87 625.04 25 710.41 32 711.31 49 721.11 36 NAME: Phosphatidylglyceride 18 PRECURSORMZ: 795.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(O)(=O)OCC(O)CO)=O INCHI: InChI=1S/C44H77O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,29-32,41-42,45-46H,3-12,14,16-18,21-23,25,27-28,33-40H2,1-2H3,(H,49,50)/b15-13-,20-19-,26-24-,31-29-,32-30- INCHIKEY: InChIKey=STJLVHWMYQXCPB-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C44H77O10P RETENTIONTIME: 9.96 IONMODE: Negative Links: MassBank UT001952; Comment: PrecursorMz=795.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 279.76 68 281.19 562 282.26 22 303.2 999 439.06 34 440.64 59 513.01 63 531.79 39 690.42 129 712.25 222 730.74 720 737.28 31 763.35 39 NAME: Phosphatidylglyceride 18 PRECURSORMZ: 793.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC)CCCCC=CCCC(=O)OCC(OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O)COP(O)(=O)OCC(O)CO INCHI: InChI=1S/C44H75O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,24,26,29-32,41-42,45-46H,3-6,8,10-12,14,16-18,21-23,25,27-28,33-40H2,1-2H3,(H,49,50)/b9-7-,15-13-,20-19-,26-24-,31-29-,32-30- INCHIKEY: InChIKey=STJLVHWMYQXCPB-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C44H75O10P RETENTIONTIME: 7.64 IONMODE: Negative Links: MassBank UT001953; Comment: PrecursorMz=793.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 257.21 430 278.99 325 281.04 999 283.31 147 301.12 844 301.76 217 415.03 252 492.2 89 529.29 112 555.2 101 560.31 186 NAME: Phosphatidylglyceride 18 PRECURSORMZ: 821.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCC=CCCC(OC(COP(OCC(CO)O)(O)=O)COC(=O)CCC=CCCCCCCCCCCCCC)=O)=CCC=CCC=CCCCCC INCHI: InChI=1S/C46H79O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,31-34,43-44,47-48H,3-10,12,14-16,18,20,23-25,27,29-30,35-42H2,1-2H3,(H,51,52)/b13-11-,19-17-,22-21-,28-26-,33-31-,34-32- INCHIKEY: InChIKey=STJLVHWMYQXCPB-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C46H79O10P RETENTIONTIME: 10.34 IONMODE: Negative Links: MassBank UT001954; Comment: PrecursorMz=821.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 243.05 41 281.11 999 282.21 33 283.24 57 285.02 69 329.18 753 384.93 71 417.28 18 509.35 45 540.23 77 644.59 31 717.56 28 738.66 24 761.05 92 762.44 50 764.4 51 777.59 43 NAME: Phosphatidylglyceride 18 PRECURSORMZ: 819.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCC=CCC=CCC=CCC=CCC=CCC)C(OC(COP(OCC(CO)O)(O)=O)COC(=O)CCC=CCCCCCCCCCCCCC)=O INCHI: InChI=1S/C46H77O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31-34,43-44,47-48H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32- INCHIKEY: InChIKey=STJLVHWMYQXCPB-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C46H77O10P RETENTIONTIME: 8.91 IONMODE: Negative Links: MassBank UT001955; Comment: PrecursorMz=819.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 21 281.14 999 282.13 169 283.18 278 284.21 126 294.97 36 325.46 21 327.09 561 327.98 127 417.17 22 435.05 11 452.2 46 463.05 35 509.29 58 536.98 23 554.97 51 732.21 26 735.13 61 745.44 64 759.05 65 760.38 10 762.31 28 NAME: Phosphatidylglyceride 18 PRECURSORMZ: 769.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCC=CCC=CCCC(=O)OCC(COP(OCC(O)CO)(O)=O)OC(=O)CCC=CCC=CCCCCCCCCCC INCHI: InChI=1S/C42H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21-24,27-30,39-40,43-44H,3-20,25-26,31-38H2,1-2H3,(H,47,48)/b23-21-,24-22-,29-27-,30-28- INCHIKEY: InChIKey=STJLVHWMYQXCPB-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C42H75O10P RETENTIONTIME: 7.61 IONMODE: Negative Links: MassBank UT001956; Comment: PrecursorMz=769.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 261.12 6 263.32 6 279.1 999 280.16 118 305.3 15 433.19 17 451.98 10 489.06 61 490.16 29 491.47 16 506.96 15 668.76 12 687.42 43 719.32 19 769.97 12 NAME: Phosphatidylglyceride 18 PRECURSORMZ: 793.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COP(O)(=O)OCC(O)CO)COC(=O)CCC=CCC=CCCCCCCCCCC)=O INCHI: InChI=1S/C44H75O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,23-26,29-32,41-42,45-46H,3-12,14,16-18,21-22,27-28,33-40H2,1-2H3,(H,49,50)/b15-13-,20-19-,25-23-,26-24-,31-29-,32-30- INCHIKEY: InChIKey=STJLVHWMYQXCPB-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C44H75O10P RETENTIONTIME: 7.1 IONMODE: Negative Links: MassBank UT001957; Comment: PrecursorMz=793.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 258.98 34 279.17 999 280.19 108 303.09 890 304.48 26 437.26 28 489.34 32 506.92 32 508 71 523.44 25 707.27 22 773.3 31 NAME: Phosphatidylglyceride 18 PRECURSORMZ: 817.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CCC=CCCC(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(OCC(CO)O)(O)=O)=O)CCCCCCCCCC INCHI: InChI=1S/C46H75O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25-28,31-34,43-44,47-48H,3-4,6,8-10,12,14-16,18,20,23-24,29-30,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,27-25-,28-26-,33-31-,34-32- INCHIKEY: InChIKey=STJLVHWMYQXCPB-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C46H75O10P RETENTIONTIME: 6.28 IONMODE: Negative Links: MassBank UT001958; Comment: PrecursorMz=817.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 256.91 10 279.12 999 280.12 133 283.15 249 284.05 53 304.27 16 326.94 638 327.9 80 462.92 48 480.96 18 488.63 16 490.03 12 507.37 46 523.1 7 537.11 30 554.86 60 556.19 6 639.63 6 671.44 16 718.42 14 730.87 13 734.62 10 756 15 NAME: Phosphatidylglyceride 20 PRECURSORMZ: 843.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OCC(COP(OCC(COC(=O)CCC=CCC=CCC=CCCCCCCCCC)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)(O)=O)O INCHI: InChI=1S/C48H77O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,27-30,33-36,45-46,49-50H,3-4,6,8-10,12,14-16,18,21,25-26,31-32,37-44H2,1-2H3,(H,53,54)/b7-5-,13-11-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- INCHIKEY: InChIKey=STJLVHWMYQXCPB-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C48H77O10P RETENTIONTIME: 7.04 IONMODE: Negative Links: MassBank UT001959; Comment: PrecursorMz=843.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 283.26 234 284.23 138 303.07 27 304.07 27 305.24 999 306.07 110 327.04 478 328.14 142 464.79 58 533.2 44 NAME: Phosphatidylglyceride 20 PRECURSORMZ: 841.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OCC(COP(OCC(COC(CCC=CCC=CCC=CCC=CCCCCCC)=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)(O)=O)O INCHI: InChI=1S/C48H75O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27-30,33-36,45-46,49-50H,3-4,6,8-10,12,15,18,21,25-26,31-32,37-44H2,1-2H3,(H,53,54)/b7-5-,13-11-,16-14-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- INCHIKEY: InChIKey=STJLVHWMYQXCPB-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C48H75O10P RETENTIONTIME: 5.86 IONMODE: Negative Links: MassBank UT001960; Comment: PrecursorMz=841.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 249.19 17 258.97 157 283.08 449 303.03 999 304.06 103 327.03 863 328.46 55 462.8 21 463.93 42 530.89 69 555.24 120 759.21 23 NAME: Phosphatidylglyceride 22 PRECURSORMZ: 869.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O=C(CCC=CCC=CCC=CCC=CCCCCCCCC)OC(COP(O)(=O)OCC(O)CO)COC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O INCHI: InChI=1S/C50H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23-26,29-32,35-38,47-48,51-52H,3-4,6,8-10,12,14-16,21-22,27-28,33-34,39-46H2,1-2H3,(H,55,56)/b7-5-,13-11-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- INCHIKEY: InChIKey=MMOXZBCLCQITDF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C50H79O10P RETENTIONTIME: 8 IONMODE: Negative Links: MassBank UT001961; Comment: PrecursorMz=869.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 4 283.5 97 329.24 241 331.15 999 782.46 174 NAME: Phosphatidylglyceride 22 PRECURSORMZ: 867.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C=CCC=CCC=CCC=CCC=CCCC(=O)OC(COP(O)(=O)OCC(O)CO)COC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)CCCC INCHI: InChI=1S/C50H77O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-26,29-32,35-38,47-48,51-52H,3-4,6,8-10,15-16,21-22,27-28,33-34,39-46H2,1-2H3,(H,55,56)/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- INCHIKEY: InChIKey=MMOXZBCLCQITDF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C50H77O10P RETENTIONTIME: 6.95 IONMODE: Negative Links: MassBank UT001962; Comment: PrecursorMz=867.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 283.04 212 285.04 218 327.04 898 329.11 999 330.02 63 825.52 68 849.84 161 NAME: Phosphatidylglyceride 22 PRECURSORMZ: 865.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C=CCC=CCC=CCC=CCC=CCC)C=CCCC(=O)OC(COP(O)(=O)OCC(O)CO)COC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O INCHI: InChI=1S/C50H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,47-48,51-52H,3-4,9-10,15-16,21-22,27-28,33-34,39-46H2,1-2H3,(H,55,56)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- INCHIKEY: InChIKey=MMOXZBCLCQITDF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C50H75O10P RETENTIONTIME: 5.25 IONMODE: Negative Links: MassBank UT001963; Comment: PrecursorMz=865.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 281.04 17 283.07 477 284.18 38 309.38 5 327.1 999 328.01 185 462.95 13 465.28 15 480.46 15 536.96 61 555.05 180 556.16 10 702.17 5 724.48 23 780.64 16 784.88 14 787.38 9 815.37 21 NAME: Phosphatidylinositol 16 PRECURSORMZ: 835.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC(=O)OCC(OC(=O)CCC=CCCCCCCCCCCCCC)COP(OC(C1O)C(C(C(C1O)O)O)O)(O)=O)CCCCCCCCCCCC INCHI: InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h26,28,35,38-43,46-50H,3-25,27,29-34H2,1-2H3,(H,51,52)/b28-26-/t35?,38-,39-,40+,41-,42-,43-/m1/s1 INCHIKEY: InChIKey=MMOXZBCLCQITDF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H81O13P RETENTIONTIME: 20.01 IONMODE: Negative Links: MassBank UT001964; Comment: PrecursorMz=835.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 25 240.79 280 242.02 63 254.97 475 255.97 69 281.19 359 282.13 56 296.87 155 390.97 726 391.82 142 408.77 33 417.14 180 438.26 20 465.26 26 497.13 31 553.03 999 554.01 85 571.14 172 571.93 46 578.95 110 579.72 25 597.35 23 673.07 78 743.56 32 748.1 76 788.96 33 NAME: Phosphatidylinositol 16 PRECURSORMZ: 833.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCC=CCC=CCCC(OC(COP(OC(C1O)C(C(C(C1O)O)O)O)(O)=O)COC(=O)CCCCCCCCCCCCCCC)=O)CCCCC INCHI: InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,26,28,35,38-43,46-50H,3-19,21,23-25,27,29-34H2,1-2H3,(H,51,52)/b22-20-,28-26-/t35?,38-,39-,40+,41-,42-,43-/m1/s1 INCHIKEY: InChIKey=MMOXZBCLCQITDF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H79O13P RETENTIONTIME: 15.18 IONMODE: Negative Links: MassBank UT001965; Comment: PrecursorMz=833.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 36 240.88 251 241.81 9 255.06 551 256.1 82 259.05 2 260.02 4 279.14 228 280.21 32 282.16 12 296.87 198 297.79 18 314.91 32 315.89 10 390.98 681 391.99 38 409.14 27 414.99 130 415.81 20 417.8 9 459.26 4 463.91 3 497.23 5 553.11 999 554.02 173 571 164 572.2 48 577.1 207 578.15 64 595.05 36 595.74 5 671.31 21 695.46 3 729.12 3 736.2 3 746.04 60 759.01 4 NAME: Phosphatidylinositol 16 PRECURSORMZ: 859.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCC)CCC(=O)OCC(OC(CCC=CCC=CCC=CCCCCCCCCC)=O)COP(O)(=O)OC(C(O)1)C(O)C(O)C(O)C(O)1 INCHI: InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h18-19,22,24,28,30,37,40-45,48-52H,3-17,20-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b19-18-,24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 INCHIKEY: InChIKey=MMOXZBCLCQITDF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H81O13P RETENTIONTIME: 15.99 IONMODE: Negative Links: MassBank UT001966; Comment: PrecursorMz=859.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 28 240.96 57 255.11 386 256.35 55 258.88 42 281.3 29 296.75 155 305.21 278 306.07 46 314.88 12 391.09 532 408.88 12 440.94 52 442.08 22 523.05 15 553.16 999 554.18 118 571.13 214 572.33 23 578.95 7 603.15 145 604.16 43 621.75 16 654.08 20 697.12 7 741.43 18 755.11 40 772.16 41 777.24 6 NAME: Phosphatidylinositol 16 PRECURSORMZ: 857.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OC(C(O)1)C(O)C(O)C(O)C(O)1 INCHI: InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,28,30,37,40-45,48-52H,3-12,14,16-17,20-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b15-13-,19-18-,24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 INCHIKEY: InChIKey=MMOXZBCLCQITDF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H79O13P RETENTIONTIME: 13.93 IONMODE: Negative Links: MassBank UT001967; Comment: PrecursorMz=857.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 30 240.86 54 241.87 2 255.01 408 256.15 43 259.04 38 259.98 5 285.12 2 296.99 123 297.82 16 303.09 212 304.08 36 314.97 33 315.99 8 390.95 534 392.05 100 408.95 17 439.03 114 439.96 9 479.04 12 553.11 999 554.13 212 571.13 335 572.1 53 601.12 197 602.06 37 619.33 6 695.94 6 767.14 3 769.41 4 775.02 10 NAME: Phosphatidylinositol 16 PRECURSORMZ: 855.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCC)CCC(=O)OCC(OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O)COP(O)(=O)OC(C(O)1)C(O)C(O)C(O)C(O)1 INCHI: InChI=1S/C45H77O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h7,9,13,15,18-19,22,24,28,30,37,40-45,48-52H,3-6,8,10-12,14,16-17,20-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b9-7-,15-13-,19-18-,24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 INCHIKEY: InChIKey=MMOXZBCLCQITDF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H77O13P RETENTIONTIME: 10.58 IONMODE: Negative Links: MassBank UT001968; Comment: PrecursorMz=855.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 27 240.92 94 255.07 357 256.27 47 257.35 77 297.01 150 298.07 15 301.1 67 315.16 47 391.14 701 392.16 65 409.37 17 436.81 171 438.18 23 463.12 20 531.78 12 539.92 26 553.3 999 554.15 103 571.27 223 572.28 91 599.02 262 600.16 36 733.71 44 765.3 17 766.88 63 768.2 69 769.39 31 NAME: Phosphatidylinositol 16 PRECURSORMZ: 881.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCC=CCC=CCC=CCC=CCC)=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(OC(C(O)1)C(O)C(C(O)C(O)1)O)(O)=O INCHI: InChI=1S/C47H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,39,42-47,50-54H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 INCHIKEY: InChIKey=MMOXZBCLCQITDF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H79O13P RETENTIONTIME: 12.2 IONMODE: Negative Links: MassBank UT001969; CAS 156473-43-7; Comment: PrecursorMz=881.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 26 255.02 345 256.05 15 258.81 19 283.28 21 296.89 92 314.88 27 327.23 92 328.15 34 390.99 550 392.23 10 409.09 21 463.15 52 478.94 31 497.39 8 553.14 999 554.05 92 571.21 393 571.98 20 578.98 65 597.12 18 625.07 186 626.01 12 643.27 28 717.85 23 794.15 55 821.29 10 NAME: Phosphatidylinositol 16 PRECURSORMZ: 831.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC(=O)OCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(OC(C1O)C(C(C(C1O)O)O)O)(O)=O)C=CCCCCCCCCCCC INCHI: InChI=1S/C43H77O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,25-28,35,38-43,46-50H,3-19,21,23-24,29-34H2,1-2H3,(H,51,52)/b22-20-,27-25-,28-26-/t35?,38-,39-,40+,41-,42-,43-/m1/s1 INCHIKEY: InChIKey=MMOXZBCLCQITDF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H77O13P RETENTIONTIME: 9.55 IONMODE: Negative Links: MassBank UT001970; Comment: PrecursorMz=831.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 241.1 230 251.73 80 252.85 180 279.14 137 282.76 49 296.84 174 297.91 211 374.48 125 389.04 604 415.22 380 551.11 999 552.12 191 569.1 154 570.54 142 577.23 290 578.27 168 670.55 61 727.66 153 744.9 66 770.89 67 800.14 81 813.35 49 830.71 267 NAME: Phosphatidylinositol 17 PRECURSORMZ: 871.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCC(=O)OCC(COP(OC(C(O)1)C(O)C(C(O)C(O)1)O)(O)=O)OC(CCC=CCC=CCC=CCC=CCCCCCC)=O)CCCCCC INCHI: InChI=1S/C46H81O13P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(48)58-38(37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53)36-56-39(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,29,31,38,41-46,49-53H,3-12,14,16-18,21-22,24,26-28,30,32-37H2,1-2H3,(H,54,55)/b15-13-,20-19-,25-23-,31-29-/t38?,41-,42-,43+,44-,45-,46-/m1/s1 INCHIKEY: InChIKey=MMOXZBCLCQITDF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H81O13P RETENTIONTIME: 16.79 IONMODE: Negative Links: MassBank UT001971; Comment: PrecursorMz=871.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 258.84 17 269.18 518 270.14 48 281.25 37 296.92 76 303.1 249 304.12 19 405.08 480 405.8 32 423.14 13 439 190 565.8 71 567.14 789 568.12 127 585.07 325 586.01 39 601.02 144 602.32 35 788.13 130 789.15 999 NAME: Phosphatidylinositol 18 PRECURSORMZ: 861.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(O)(=O)OC(C(O)1)C(O)C(O)C(O)C(O)1)CCCC INCHI: InChI=1S/C45H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,37,40-45,48-52H,3-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 INCHIKEY: InChIKey=MMOXZBCLCQITDF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H83O13P RETENTIONTIME: 22.09 IONMODE: Negative Links: MassBank UT001972; Comment: PrecursorMz=861.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 44 240.93 5 241.9 11 258.95 12 259.78 3 261.92 4 279.1 171 280.11 14 283.23 791 284.16 97 296.85 195 298.03 2 310.36 5 314.88 21 315.76 3 415.07 68 416.04 18 419.04 651 420.13 100 437.2 12 446.22 4 507.35 9 512.09 7 552.95 2 570.58 3 577.1 120 578.03 31 581.09 999 582.16 149 594.85 16 596.18 9 599.14 197 600.14 28 698.45 12 699.14 10 721.88 2 740.22 5 741.24 5 764.06 4 773.97 14 779.14 2 786.86 2 787.65 3 800.38 7 803.99 3 NAME: Phosphatidylinositol 18 PRECURSORMZ: 887.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC(=O)OCC(COP(OC(C(O)1)C(O)C(C(O)C(O)1)O)(O)=O)OC(CCC=CCC=CCC=CCCCCCCCCC)=O)CCCCCCCCC INCHI: InChI=1S/C47H85O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,30,32,39,42-47,50-54H,3-18,21-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b20-19-,26-24-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 INCHIKEY: InChIKey=MMOXZBCLCQITDF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H85O13P RETENTIONTIME: 23.46 IONMODE: Negative Links: MassBank UT001973; Comment: PrecursorMz=887.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 27 258.75 4 261.21 4 283.18 851 284.12 55 296.86 141 297.94 13 303.3 2 305.14 335 306.21 28 315.02 45 418.99 696 420.1 73 437.04 33 440.93 80 442.04 12 459.08 3 524.83 2 530.24 7 581.09 999 582.19 119 599.18 294 600.29 26 603.18 212 604.22 16 621.15 30 621.99 3 725.15 2 NAME: Phosphatidylinositol 18 PRECURSORMZ: 885.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(OC(C(O)1)C(O)C(C(O)C(O)1)O)(O)=O)CC INCHI: InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,39,42-47,50-54H,3-12,14,16-18,21-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b15-13-,20-19-,26-24-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 INCHIKEY: InChIKey=MMOXZBCLCQITDF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H83O13P RETENTIONTIME: 20.4 IONMODE: Negative Links: MassBank UT001974; Comment: PrecursorMz=885.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 31 258.84 20 267.26 2 283.17 746 284.12 99 285.15 3 296.9 154 297.64 7 301.09 2 303.08 216 304.08 19 314.94 30 315.91 2 419.07 648 420.23 83 437.17 24 438.08 10 438.95 82 439.85 20 456.6 2 525.19 3 581.13 999 582.19 199 599.07 222 600.39 52 601.03 171 601.97 37 618.55 4 619.2 18 619.87 10 724.23 3 787.22 8 NAME: Phosphatidylinositol 18 PRECURSORMZ: 883.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C=CCC=CCC=CCC=CCCC)C=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(OC(C(O)1)C(O)C(C(O)C(O)1)O)(O)=O INCHI: InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,24,26,30,32,39,42-47,50-54H,3-6,8,10-12,14,16-18,21-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b9-7-,15-13-,20-19-,26-24-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 INCHIKEY: InChIKey=DXGLGDHPHMLXJC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H81O13P RETENTIONTIME: 16.44 IONMODE: Negative Links: MassBank UT001975; Comment: PrecursorMz=883.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 21 257.12 65 283.23 791 284.21 45 296.94 67 297.95 68 301.12 68 302.25 36 417.01 26 419.04 696 420.37 50 436.8 107 437.56 36 455.04 13 579.88 10 581.13 999 582 20 599.05 262 600.16 277 601.31 8 617.08 32 791.22 9 NAME: Phosphatidylinositol 18 PRECURSORMZ: 913.58 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(P(OCC(OC(CCC=CCC=CCC=CCC=CCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCC)(O)=O)C(C1O)C(C(C(C1O)O)O)O INCHI: InChI=1S/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,32,34,41,44-49,52-56H,3-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b19-17-,22-21-,28-26-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 INCHIKEY: InChIKey=DXGLGDHPHMLXJC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C49H87O13P RETENTIONTIME: 24.99 IONMODE: Negative Links: MassBank UT001976; Comment: PrecursorMz=913.58, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 283.23 507 297.07 54 298.39 56 331.17 177 332.24 70 418.56 76 419.2 601 420.18 117 437.12 35 466.82 40 498.08 25 581.09 999 582.21 354 599.09 389 599.91 66 629.05 244 630.04 23 647.65 20 751.28 38 790.14 24 NAME: Phosphatidylinositol 18 PRECURSORMZ: 911.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(P(OCC(OC(CCC=CCC=CCC=CCC=CCC=CCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCC)(O)=O)C(C1O)C(C(C(C1O)O)O)O INCHI: InChI=1S/C49H85O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,32,34,41,44-49,52-56H,3-10,12,14-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b13-11-,19-17-,22-21-,28-26-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 INCHIKEY: InChIKey=DXGLGDHPHMLXJC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C49H85O13P RETENTIONTIME: 20.48 IONMODE: Negative Links: MassBank UT001977; CAS 106140-18-5; Comment: PrecursorMz=911.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 258.92 41 283.18 582 283.96 22 285.36 95 296.91 101 309.33 13 329.24 178 330.07 46 419.05 482 420.07 52 445.19 12 465.04 183 465.79 16 564.87 14 581.04 999 581.98 146 599 101 599.92 44 627.07 321 628.21 64 NAME: Phosphatidylinositol 18 PRECURSORMZ: 909.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(P(OCC(OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)COC(=O)CCCCCCCCCCCCCCCCC)(O)=O)C(C1O)C(C(C(C1O)O)O)O INCHI: InChI=1S/C49H83O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,41,44-49,52-56H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 INCHIKEY: InChIKey=DXGLGDHPHMLXJC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C49H83O13P RETENTIONTIME: 18.93 IONMODE: Negative Links: MassBank UT001978; CAS 106140-18-5; Comment: PrecursorMz=909.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 283.08 521 284.2 73 297 128 315 28 327.12 140 419.02 652 419.98 64 420.59 1 437.12 49 447.31 11 463.01 61 464 11 524.96 17 581.12 999 582.27 185 599.2 246 600.32 7 625.1 185 625.71 13 643.19 7 643.91 4 747.04 9 766.15 6 NAME: Phosphatidylinositol 18 PRECURSORMZ: 859.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC)CCCCC=CCCC(=O)OCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(OC(C(O)1)C(O)C(O)C(O)C(O)1)(O)=O INCHI: InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,27-30,37,40-45,48-52H,3-21,23,25-26,31-36H2,1-2H3,(H,53,54)/b24-22-,29-27-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 INCHIKEY: InChIKey=DXGLGDHPHMLXJC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H81O13P RETENTIONTIME: 14.19 IONMODE: Negative Links: MassBank UT001979; Comment: PrecursorMz=859.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 42 240.84 20 255.31 16 256.21 3 258.82 8 279.07 186 280.09 18 281.11 711 282.03 123 296.86 121 297.95 12 299.09 6 314.61 8 315.24 14 315.95 3 316.92 10 391.16 20 392 4 393.19 17 415.19 109 417.03 637 418.05 83 439.11 15 443.04 10 505.15 8 523.12 6 553.38 12 554.11 52 554.98 24 571.9 5 572.67 6 577.1 166 578.94 999 580.11 229 595.11 5 597.12 106 598.04 42 697.21 8 698.2 9 748.26 8 749.37 4 767.14 5 769.39 14 NAME: Phosphatidylinositol 18 PRECURSORMZ: 885.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O=C(OC(COP(OC(C(O)1)C(O)C(O)C(O)C1O)(O)=O)COC(CCC=CCCCCCCCCCCCCC)=O)CCC=CCC=CCC=CCCCCCCCCC INCHI: InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,29-32,39,42-47,50-54H,3-18,21-23,25,27-28,33-38H2,1-2H3,(H,55,56)/b20-19-,26-24-,31-29-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 INCHIKEY: InChIKey=DXGLGDHPHMLXJC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H83O13P RETENTIONTIME: 15.36 IONMODE: Negative Links: MassBank UT001980; Comment: PrecursorMz=885.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 281.14 402 283 35 296.95 339 303.87 66 305.22 108 307.06 52 315.18 62 417.01 742 418.18 180 437.1 15 441.28 43 448.77 28 579.06 999 579.97 301 581.28 27 597.16 305 601.2 36 603.05 390 604.28 53 621.49 80 628.6 18 712.19 21 797.4 21 NAME: Phosphatidylinositol 18 PRECURSORMZ: 883.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC(=O)OC(COP(OC(C(O)1)C(O)C(O)C(O)C1O)(O)=O)COC(CCC=CCCCCCCCCCCCCC)=O)=CCC=CCC=CCC=CCCCCCC INCHI: InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,29-32,39,42-47,50-54H,3-12,14,16-18,21-23,25,27-28,33-38H2,1-2H3,(H,55,56)/b15-13-,20-19-,26-24-,31-29-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 INCHIKEY: InChIKey=DXGLGDHPHMLXJC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H81O13P RETENTIONTIME: 13.39 IONMODE: Negative Links: MassBank UT001981; Comment: PrecursorMz=883.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 26 258.85 25 281.09 506 282.07 29 296.9 148 303.16 243 304.19 22 314.95 24 417.04 637 418.02 50 435.08 47 436.36 4 438.93 99 439.9 14 441.96 2 457.03 1 486.7 4 523.22 3 573.24 2 579.04 999 580.14 90 597.23 233 598.41 9 601 184 602.25 30 618.91 7 680.21 3 NAME: Phosphatidylinositol 18 PRECURSORMZ: 907.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OC(C(O)1)C(C(O)C(O)C(OP(O)(=O)OCC(COC(CCC=CCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)1)O INCHI: InChI=1S/C49H81O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31-34,41,44-49,52-56H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-40H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 INCHIKEY: InChIKey=DXGLGDHPHMLXJC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C49H81O13P RETENTIONTIME: 11.88 IONMODE: Negative Links: MassBank UT001982; Comment: PrecursorMz=907.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 21 259.07 28 281.06 610 283.12 192 296.74 384 327.2 132 328.38 55 417.04 939 417.98 70 435.16 68 463.09 108 465.07 18 579.15 999 580.22 409 597.07 263 598.13 124 622.2 89 625.05 252 643.96 86 774.17 69 820.05 413 833.63 36 NAME: Phosphatidylinositol 19 PRECURSORMZ: 899.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(P(OCC(OC(CCC=CCC=CCC=CCC=CCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCC)=O)(O)=O)C(C1O)C(C(C(C1O)O)O)O INCHI: InChI=1S/C48H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)60-40(39-59-62(56,57)61-48-46(54)44(52)43(51)45(53)47(48)55)38-58-41(49)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,25,27,31,33,40,43-48,51-55H,3-12,14,16-18,20,22-24,26,28-30,32,34-39H2,1-2H3,(H,56,57)/b15-13-,21-19-,27-25-,33-31-/t40?,43-,44-,45+,46-,47-,48-/m1/s1 INCHIKEY: InChIKey=DXGLGDHPHMLXJC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C48H85O13P RETENTIONTIME: 24.22 IONMODE: Negative Links: MassBank UT001983; Comment: PrecursorMz=899.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 259.09 37 297.05 999 298.21 124 303.03 46 304.02 15 315.01 12 433.13 701 434.04 91 439.24 39 440.34 36 451.96 10 595.17 850 596.09 101 601.06 343 602.3 65 613.03 191 619.07 11 818.29 35 842.23 14 NAME: Phosphatidylinositol 20 PRECURSORMZ: 913.58 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(P(OCC(OC(CCC=CCC=CCC=CCC=CCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCC)=O)(O)=O)C(C1O)C(C(C(C1O)O)O)O INCHI: InChI=1S/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,26,28,32,34,41,44-49,52-56H,3-13,15,17-19,21,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b16-14-,22-20-,28-26-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 INCHIKEY: InChIKey=DXGLGDHPHMLXJC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C49H87O13P RETENTIONTIME: 28.33 IONMODE: Negative Links: MassBank UT001984; Comment: PrecursorMz=913.58, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 258.91 12 265.34 9 283.25 6 296.91 81 303.08 217 311.12 849 312.26 156 314.7 6 331.32 12 439.08 67 440.18 23 447.11 757 448.06 62 465.55 15 601.13 92 602.27 28 609.11 999 610.22 182 619 31 627.11 254 628.39 31 831.7 7 832.47 11 NAME: Phosphatidylinositol alkyl 16 PRECURSORMZ: 865.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: P(OC(C1O)C(C(C(O)C(O)1)O)O)(O)(=O)OCC(COCCCC=CCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C47H79O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-41(48)58-40(38-56-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2)39-57-60(54,55)59-47-45(52)43(50)42(49)44(51)46(47)53/h5,7,11,13,17,19,21-22,24,26,29-32,40,42-47,49-53H,3-4,6,8-10,12,14-16,18,20,23,25,27-28,33-39H2,1-2H3,(H,54,55)/b7-5-,13-11-,19-17-,22-21-,26-24-,31-29-,32-30-/t40?,42-,43-,44+,45-,46-,47-/m1/s1 INCHIKEY: InChIKey=DXGLGDHPHMLXJC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H79O12P RETENTIONTIME: 5.25 IONMODE: Negative Links: MassBank UT001985; Comment: PrecursorMz=865.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 281.04 17 283.07 477 284.18 38 309.38 5 327.1 999 328.01 185 462.95 13 465.28 15 480.46 15 536.96 61 555.05 180 556.16 10 702.17 5 724.48 23 780.64 16 784.88 14 787.38 9 815.37 21 NAME: Phosphatidylinositol lyso 16 PRECURSORMZ: 571.29 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCC(=O)OC(CO)COP(O)(=O)OC(C(O)1)C(O)C(O)C(O)C(O)1 INCHI: InChI=1S/C25H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)36-18(16-26)17-35-38(33,34)37-25-23(31)21(29)20(28)22(30)24(25)32/h18,20-26,28-32H,2-17H2,1H3,(H,33,34)/t18?,20-,21-,22+,23-,24-,25-/m1/s1 INCHIKEY: InChIKey=DXGLGDHPHMLXJC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C25H49O12P RETENTIONTIME: 2.19 IONMODE: Negative Links: MassBank UT001986; CAS 106182-21-2; Comment: PrecursorMz=571.29, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 240.77 368 254.98 999 256.12 272 280.7 36 314.99 693 315.64 21 365.91 72 391.04 607 392.15 237 406.74 66 409.19 82 409.81 51 428.73 104 488.45 109 496.99 28 498.15 28 510.66 42 511.41 212 539.12 30 NAME: Phosphatidylinositol lyso 18 PRECURSORMZ: 599.32 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(P(O)(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC)C(C1O)C(C(C(C1O)O)O)O INCHI: InChI=1S/C27H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)38-20(18-28)19-37-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h20,22-28,30-34H,2-19H2,1H3,(H,35,36)/t20?,22-,23-,24+,25-,26-,27-/m1/s1 INCHIKEY: InChIKey=DXGLGDHPHMLXJC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C27H53O12P RETENTIONTIME: 2.96 IONMODE: Negative Links: MassBank UT001987; CAS 106248-37-7; Comment: PrecursorMz=599.32, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 222.84 41 234.6 12 240.86 337 241.92 16 283.17 999 284.12 112 302.86 11 314.88 504 315.94 35 332.72 24 333.4 11 419.11 597 420.17 5 422.97 7 423.69 4 437.13 15 441.58 10 524.08 4 525.08 3 525.87 3 555.21 11 581.1 5 NAME: Phosphatidylserine 16 PRECURSORMZ: 782.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(N)(C(O)=O)COP(OCC(COC(CCCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)(O)=O INCHI: InChI=1S/C42H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,28,30,38-39H,3-12,14,16-17,20-21,23,25-27,29,31-37,43H2,1-2H3,(H,46,47)(H,48,49)/b15-13-,19-18-,24-22-,30-28- INCHIKEY: InChIKey=DXGLGDHPHMLXJC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H74NO10P RETENTIONTIME: 19.48 IONMODE: Negative Links: MassBank UT001988; Comment: PrecursorMz=782.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 255.04 19 263.25 4 281.1 151 282.23 74 302.7 7 304.13 7 321.08 999 322.05 124 391.07 67 409.14 11 419.2 10 438.91 12 460.13 5 469.48 7 478.15 136 479.17 24 480.5 4 518.22 20 519.29 5 695.1 326 696.15 110 709.11 13 NAME: Phosphatidylserine 16 PRECURSORMZ: 806.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(OC(COC(CCCCCCCCCCCCCCC)=O)COP(OCC(C(O)=O)N)(O)=O)=O INCHI: InChI=1S/C44H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,40-41H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30- INCHIKEY: InChIKey=NTHXOOBQLCIOLC-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C44H74NO10P RETENTIONTIME: 15.59 IONMODE: Negative Links: MassBank UT001989; Comment: PrecursorMz=806.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 27 255.08 54 256.07 16 282.97 3 284.28 6 285.36 1 327.05 13 343.31 1 391.01 217 392.12 34 409.11 40 416.97 2 461.05 3 462.9 34 464.06 6 477.43 2 480.36 2 481.17 3 482.21 2 495.65 6 544.04 1 719.04 999 720.01 332 720.67 1 724.18 7 724.86 6 745.85 8 746.8 1 NAME: Phosphatidylserine 17 PRECURSORMZ: 796.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(N)(C(O)=O)COP(OCC(COC(CCCCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)(O)=O INCHI: InChI=1S/C43H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(46)54-39(37-52-55(49,50)53-38-40(44)43(47)48)36-51-41(45)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,29,31,39-40H,3-12,14,16-18,21-22,24,26-28,30,32-38,44H2,1-2H3,(H,47,48)(H,49,50)/b15-13-,20-19-,25-23-,31-29- INCHIKEY: InChIKey=NTHXOOBQLCIOLC-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C43H76NO10P RETENTIONTIME: 21.04 IONMODE: Negative Links: MassBank UT001990; Comment: PrecursorMz=796.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 28 255.34 7 259.02 2 269.29 4 279.13 26 281.22 5 283.14 19 297.12 4 303.12 32 303.84 3 405.23 6 406.04 8 416.93 3 423.15 8 438.85 2 509.59 1 510.79 2 511.45 2 629.82 2 696.26 4 697.47 5 709.16 60 710.22 32 714.08 999 715.25 97 731.79 18 736 4 737.02 1 754.41 1 NAME: Phosphatidylserine 18 PRECURSORMZ: 788.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCCCCCCCCC(OCC(COP(OCC(N)C(O)=O)(O)=O)OC(CCC=CCCCCCCCCCCCCC)=O)=O INCHI: InChI=1S/C42H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,38-39H,3-27,29,31-37,43H2,1-2H3,(H,46,47)(H,48,49)/b30-28- INCHIKEY: InChIKey=NTHXOOBQLCIOLC-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C42H80NO10P RETENTIONTIME: 36.61 IONMODE: Negative Links: MassBank UT001991; Comment: PrecursorMz=788.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 281.02 13 281.67 37 283.05 72 417.09 22 417.95 45 418.81 150 419.88 26 436.94 38 611.67 24 680.79 18 701.14 999 702.25 283 NAME: Phosphatidylserine 18 PRECURSORMZ: 786.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCCCCCCCCC(OCC(COP(OCC(N)C(O)=O)(O)=O)OC(=O)CCC=CCC=CCCCCCCCCCC)=O INCHI: InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,38-39H,3-21,23,25-27,29,31-37,43H2,1-2H3,(H,46,47)(H,48,49)/b24-22-,30-28- INCHIKEY: InChIKey=NTHXOOBQLCIOLC-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C42H78NO10P RETENTIONTIME: 27.86 IONMODE: Negative Links: MassBank UT001992; Comment: PrecursorMz=786.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 279.18 64 283.13 37 284.07 19 296.7 45 320.83 48 349.23 40 415.12 60 419.03 163 420.18 25 433.99 23 437.17 39 463.8 11 480.19 22 503.5 27 541.49 28 681.8 11 699.14 999 699.99 239 786.63 33 NAME: Phosphatidylserine 18 PRECURSORMZ: 812.58 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCC)CCCC=CCC=CCC=CCCC(OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(OCC(C(O)=O)N)(O)=O)=O INCHI: InChI=1S/C44H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,30,32,40-41H,3-18,21-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b20-19-,26-24-,32-30- INCHIKEY: InChIKey=NTHXOOBQLCIOLC-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C44H80NO10P RETENTIONTIME: 34.45 IONMODE: Negative Links: MassBank UT001993; Comment: PrecursorMz=812.58, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 281.44 41 283.13 224 304.89 66 306.36 19 307.06 13 331.19 17 349.13 999 350.13 201 419.29 76 420.23 7 438.19 18 441.03 16 462.08 28 467.5 8 480.03 57 545.75 18 578.46 13 724.17 71 725.21 418 726.31 105 730.52 11 752.28 32 NAME: Phosphatidylserine 18 PRECURSORMZ: 810.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(OCC(C(O)=O)N)(O)=O)=O INCHI: InChI=1S/C44H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,40-41H,3-12,14,16-18,21-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b15-13-,20-19-,26-24-,32-30- INCHIKEY: InChIKey=NTHXOOBQLCIOLC-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C44H78NO10P RETENTIONTIME: 23.58 IONMODE: Negative Links: MassBank UT001994; Comment: PrecursorMz=810.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 26 259.19 2 281.29 1 282 2 283.14 66 284.18 14 302.94 19 304.09 2 419.07 191 420.03 33 437.04 28 438.41 12 439.1 33 439.93 8 456.72 5 457.98 2 547.46 1 723.04 999 724.08 280 724.84 1 736.59 2 748.15 1 749.11 1 757.33 1 758.86 1 763.6 1 778 2 NAME: Phosphatidylserine 18 PRECURSORMZ: 808.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCC)CCCCCCCCCC(=O)OCC(OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O)COP(OCC(C(O)=O)N)(O)=O INCHI: InChI=1S/C44H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,24,26,30,32,40-41H,3-6,8,10-12,14,16-18,21-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b9-7-,15-13-,20-19-,26-24-,32-30- INCHIKEY: InChIKey=NTHXOOBQLCIOLC-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C44H76NO10P RETENTIONTIME: 20.63 IONMODE: Negative Links: MassBank UT001995; Comment: PrecursorMz=808.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 21 255.22 8 279.28 6 283.21 87 301.26 25 302.39 24 305.06 14 349.37 6 390.92 16 417.43 8 419.1 183 437.12 69 438.18 29 475.71 4 480.15 6 490.02 5 710.45 11 720.16 88 721.11 999 722.13 366 726.31 13 748.23 6 NAME: Phosphatidylserine 18 PRECURSORMZ: 834.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(O)(=O)OCC(N)C(O)=O)CCCCCCCCC INCHI: InChI=1S/C46H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,42-43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32- INCHIKEY: InChIKey=NTHXOOBQLCIOLC-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C46H78NO10P RETENTIONTIME: 21.47 IONMODE: Negative Links: MassBank UT001996; Comment: PrecursorMz=834.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 24 283.17 68 284.18 1 327.04 3 419.05 129 420.14 6 437.12 29 462.95 29 464.13 1 481.33 1 505.92 1 524.22 1 524.86 1 550.02 1 550.78 1 730.1 1 747.04 999 747.98 28 748.76 1 752.27 1 759.47 1 760.17 1 776.36 1 790.42 1 817.14 1 NAME: Phosphatidylserine 19 PRECURSORMZ: 848.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCC(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(O)(=O)OCC(N)C(O)=O)CCCC INCHI: InChI=1S/C47H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(50)58-43(41-56-59(53,54)57-42-44(48)47(51)52)40-55-45(49)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,33,35,43-44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-32,34,36-42,48H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,13-11-,19-17-,23-22-,29-27-,35-33- INCHIKEY: InChIKey=NTHXOOBQLCIOLC-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C47H80NO10P RETENTIONTIME: 26.49 IONMODE: Negative Links: MassBank UT001997; Comment: PrecursorMz=848.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 26 283.24 3 284.14 2 297.15 6 303.21 28 431.83 2 525.37 2 562.26 6 619.87 3 627.79 6 644.79 10 732.21 5 736.56 6 744.14 9 747.23 8 750.52 3 756.13 3 757.95 3 761.08 51 761.92 7 766.12 999 767.12 18 773.07 4 774.24 14 788.37 4 798.17 2 831.05 4 NAME: Phosphatidylserine 22 PRECURSORMZ: 878.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CCC=CCC=CCC=CCCC(=O)OCC(OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)COP(O)(=O)OCC(C(O)=O)N)CC=CCC=CCC INCHI: InChI=1S/C50H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,46-47H,3-4,9-10,15-16,21-22,27-28,33-34,39-45,51H2,1-2H3,(H,54,55)(H,56,57)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- INCHIKEY: InChIKey=NTHXOOBQLCIOLC-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C50H74NO10P RETENTIONTIME: 10.6 IONMODE: Negative Links: MassBank UT001998; Comment: PrecursorMz=878.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 327.21 52 462.42 75 463.06 18 557.23 31 582.01 32 760.08 27 791.19 999 NAME: Sphingomyelin d18 PRECURSORMZ: 763.6 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC(O)C(COP([O-1])(=O)OCC[N+1](C)(C)C)NC(CCCCCCCCCCCCCCC)=O)CCCCCCCCCCCCC INCHI: InChI=1S/C39H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37-38,42H,6-36H2,1-5H3,(H-,40,43,44,45)/t37-,38+/m1/s1 INCHIKEY: InChIKey=NTHXOOBQLCIOLC-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C39H81N2O6P RETENTIONTIME: 23.04 IONMODE: Negative Links: MassBank UT001999; CAS 105976-74-7; LIPIDBANK PSP3095; Comment: PrecursorMz=763.6, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 21 223.08 16 245.06 11 257.09 108 281.22 23 283.16 707 284.32 9 301.14 770 303.21 9 304.19 9 327.34 7 328.45 12 329.19 12 462.05 17 478.01 5 480.04 384 480.67 1 497.66 36 498.26 3 688.78 23 689.4 999 704.07 9 NAME: Sphingomyelin d18 PRECURSORMZ: 791.63 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(P([O-1])(=O)OCC[N+1](C)(C)C)CC(NC(CCCCCCCCCCCCCCCCC)=O)C(CCCCCCCCCCCCCCC)O INCHI: InChI=1S/C41H85N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h39-40,44H,6-38H2,1-5H3,(H-,42,45,46,47)/t39-,40+/m1/s1 INCHIKEY: InChIKey=NTHXOOBQLCIOLC-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C41H85N2O6P RETENTIONTIME: 31.7 IONMODE: Negative Links: MassBank UT002000; CAS 54353-32-1; Comment: PrecursorMz=791.63, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 283.17 20 284.15 12 301.16 26 303.16 23 326.33 13 329.1 38 462.48 22 481.11 38 508.21 36 675.42 19 709.41 68 717.35 999 NAME: Sphingomyelin d18 PRECURSORMZ: 819.66 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC)CCCCCCCCCCCC(O)C(COP([O-1])(=O)OCC[N+1](C)(C)C)NC(CCCCCCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C43H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h41-42,46H,6-40H2,1-5H3,(H-,44,47,48,49)/t41-,42+/m1/s1 INCHIKEY: InChIKey=OGJPXUAPXNRGGI-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H89N2O6P RETENTIONTIME: 41.19 IONMODE: Negative Links: MassBank UT002001; CAS 106140-16-3; Comment: PrecursorMz=819.66, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 450.76 23 493.77 16 645.1 16 654.57 31 673.85 38 733.31 44 736.7 25 738.44 44 745.44 999 746.15 45 NAME: Sphingomyelin d18 PRECURSORMZ: 847.69 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCC(C(NC(=O)CCCCCCCCCCCCCCCCCCCCC)COP([O-1])(=O)OCC[N+1](C)(C)C)O)CCCCCCCCCC INCHI: InChI=1S/C45H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h43-44,48H,6-42H2,1-5H3,(H-,46,49,50,51)/t43-,44+/m1/s1 INCHIKEY: InChIKey=OGJPXUAPXNRGGI-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H93N2O6P RETENTIONTIME: 45.9 IONMODE: Negative Links: MassBank UT002002; CAS 106140-17-4; Comment: PrecursorMz=847.69, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 367.03 7 432.87 25 647.39 13 765.27 19 771.64 12 773.45 999 787.94 18 788.68 8 NAME: Sphingomyelin d18 PRECURSORMZ: 861.7 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC(NC(C(O)CCCCCCCCCCCCCCC)COP([O-1])(=O)OCC[N+1](C)(C)C)=O)CCCCCCCCCCCCCCCC INCHI: InChI=1S/C46H95N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h44-45,49H,6-43H2,1-5H3,(H-,47,50,51,52)/t44-,45+/m1/s1 INCHIKEY: InChIKey=OGJPXUAPXNRGGI-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H95N2O6P RETENTIONTIME: 48.02 IONMODE: Negative Links: MassBank UT002003; CAS 917104-49-5; Comment: PrecursorMz=861.7, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 5 421.34 79 447.24 74 489.08 36 775.31 115 787.37 999 NAME: Sphingomyelin d18 PRECURSORMZ: 873.71 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC(NC(C(CCCCCCCCCCCCCCC)O)COP([O-1])(=O)OCC[N+1](C)(C)C)=O)=CCCCCCCCCCCCCCCCCCCC INCHI: InChI=1S/C47H95N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h35,37,45-46,50H,6-34,36,38-44H2,1-5H3,(H-,48,51,52,53)/b37-35-/t45-,46+/m1/s1 INCHIKEY: InChIKey=OGJPXUAPXNRGGI-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H95N2O6P RETENTIONTIME: 43.96 IONMODE: Negative Links: MassBank UT002004; Comment: PrecursorMz=873.71, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 626.27 45 783.29 513 783.94 29 786.38 85 799.41 999 843.58 40 NAME: Sphingomyelin d18 PRECURSORMZ: 761.58 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(OP([O-1])(=O)OCC[N+1](C)(C)C)C(NC(=O)CCCCCCCCCCCCCCC)C(O)C=CCCCCCCCCCCCCC INCHI: InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+/t37-,38+/m1/s1 INCHIKEY: InChIKey=OGJPXUAPXNRGGI-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C39H79N2O6P RETENTIONTIME: 19.95 IONMODE: Negative Links: MassBank UT002005; CAS 536-14-1; LIPIDBANK PSP8006; Comment: PrecursorMz=761.58, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 255.03 4 262.89 1 279.11 1 281.14 1 282.92 6 283.56 1 306.96 1 327.09 7 452.28 3 687.29 999 688.17 1 702.22 5 NAME: Sphingomyelin d18 PRECURSORMZ: 775.6 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCC(=O)NC(C(C=CCCCCCCCCCCCCC)O)COP([O-1])(=O)OCC[N+1](C)(C)C)CCCCCCCCC INCHI: InChI=1S/C40H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(44)41-38(37-48-49(45,46)47-36-35-42(3,4)5)39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h31,33,38-39,43H,6-30,32,34-37H2,1-5H3,(H-,41,44,45,46)/b33-31+/t38-,39+/m1/s1 INCHIKEY: InChIKey=OGJPXUAPXNRGGI-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C40H81N2O6P RETENTIONTIME: 23.8 IONMODE: Negative Links: MassBank UT002006; CAS 13053-57-1; Comment: PrecursorMz=775.6, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 287.06 11 303.07 20 328.96 29 330.1 20 462.05 22 464.45 18 517.58 13 533.01 16 626.82 15 672.68 17 701.36 999 715.69 19 729.92 22 NAME: Sphingomyelin d18 PRECURSORMZ: 789.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CC(C(COP([O-1])(=O)OCC[N+1](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC)O)CCCCCCCCCCCCC INCHI: InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b34-32+/t39-,40+/m1/s1 INCHIKEY: InChIKey=OGJPXUAPXNRGGI-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H83N2O6P RETENTIONTIME: 28.09 IONMODE: Negative Links: MassBank UT002007; CAS 54336-69-5; LIPIDBANK PSP8005; Comment: PrecursorMz=789.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 282.99 14 284.09 2 327.07 4 329.24 3 480.02 7 556 1 616.39 3 624.87 1 697.83 3 701.52 3 702.22 3 715.37 999 730.02 6 730.69 3 746.61 2 788.35 2 NAME: Sphingomyelin d18 PRECURSORMZ: 803.63 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC)CCCCCCCCCC=CC(C(NC(=O)CCCCCCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)O INCHI: InChI=1S/C42H85N2O6P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-36-42(46)43-40(39-50-51(47,48)49-38-37-44(3,4)5)41(45)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h33,35,40-41,45H,6-32,34,36-39H2,1-5H3,(H-,43,46,47,48)/b35-33+/t40-,41+/m1/s1 INCHIKEY: InChIKey=OGJPXUAPXNRGGI-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H85N2O6P RETENTIONTIME: 32.51 IONMODE: Negative Links: MassBank UT002008; Comment: PrecursorMz=803.63, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 246.72 18 356.45 53 444.45 31 689.17 31 721.19 18 721.98 22 729.3 999 730.58 25 735.67 17 743.29 48 770.66 30 NAME: Sphingomyelin d18 PRECURSORMZ: 817.64 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC)CCCCCCCCCC=CC(C(NC(=O)CCCCCCCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)O INCHI: InChI=1S/C43H87N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h34,36,41-42,46H,6-33,35,37-40H2,1-5H3,(H-,44,47,48,49)/b36-34+/t41-,42+/m1/s1 INCHIKEY: InChIKey=OGJPXUAPXNRGGI-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H87N2O6P RETENTIONTIME: 37.18 IONMODE: Negative Links: MassBank UT002009; Comment: PrecursorMz=817.64, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 403.1 1 534.27 1 680.06 1 729.33 2 741.99 1 743.3 999 744.01 1 751.79 1 756.56 1 758.03 5 758.63 2 NAME: Sphingomyelin d18 PRECURSORMZ: 831.66 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC=CC(O)C(NC(CCCCCCCCCCCCCCCCCCCC)=O)COP([O-1])(=O)OCC[N+1](C)(C)C)CCCC INCHI: InChI=1S/C44H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-38-44(48)45-42(41-52-53(49,50)51-40-39-46(3,4)5)43(47)37-35-33-31-29-27-25-19-17-15-13-11-9-7-2/h35,37,42-43,47H,6-34,36,38-41H2,1-5H3,(H-,45,48,49,50)/b37-35+/t42-,43+/m1/s1 INCHIKEY: InChIKey=OGJPXUAPXNRGGI-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H89N2O6P RETENTIONTIME: 42.17 IONMODE: Negative Links: MassBank UT002010; CAS 1008522-47-1; Comment: PrecursorMz=831.66, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 365.32 6 574.95 3 744.77 4 748.24 10 749.28 15 749.97 13 757.33 999 758.67 18 771.84 16 772.71 6 773.52 12 788.17 11 810.53 6 NAME: Sphingomyelin d18 PRECURSORMZ: 845.32 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC=CC(O)C(NC(CCCCCCCCCCCCCCCCCCCCC)=O)COP([O-1])(=O)OCC[N+1](C)(C)C)CCCC INCHI: InChI=1S/C45H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h36,38,43-44,48H,6-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b38-36+/t43-,44+/m1/s1 INCHIKEY: InChIKey=OGJPXUAPXNRGGI-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H91N2O6P RETENTIONTIME: 44.45 IONMODE: Negative Links: MassBank UT002011; Comment: PrecursorMz=845.32, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 4 771.34 999 772.09 1 786.18 4 786.79 1 NAME: Sphingomyelin d18 PRECURSORMZ: 843.66 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC=CC(O)C(COP(OCC[N+1](C)(C)C)([O-1])=O)NC(CCC=CCCCCCCCCCCCCCCCCC)=O)CCCC INCHI: InChI=1S/C45H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h33,35-36,38,43-44,48H,6-32,34,37,39-42H2,1-5H3,(H-,46,49,50,51)/b35-33-,38-36+/t43-,44+/m1/s1 INCHIKEY: InChIKey=OGJPXUAPXNRGGI-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H89N2O6P RETENTIONTIME: 34.06 IONMODE: Negative Links: MassBank UT002012; Comment: PrecursorMz=843.66, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 5 337.31 24 769.3 999 769.93 6 783.35 22 784.12 14 NAME: Sphingomyelin d18 PRECURSORMZ: 859.69 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCCC)CCCCCCC(=O)NC(COP([O-1])(=O)OCC[N+1](C)(C)C)C(C=CCCCCCCCCCCCCC)O INCHI: InChI=1S/C46H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h37,39,44-45,49H,6-36,38,40-43H2,1-5H3,(H-,47,50,51,52)/b39-37+/t44-,45+/m1/s1 INCHIKEY: InChIKey=OGJPXUAPXNRGGI-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H93N2O6P RETENTIONTIME: 46.56 IONMODE: Negative Links: MassBank UT002013; Comment: PrecursorMz=859.69, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 5 598.07 1 740.34 2 772.38 2 785.41 999 800.19 5 NAME: Sphingomyelin d18 PRECURSORMZ: 857.67 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: N(C(=O)CCC=CCCCCCCCCCCCCCCCCCC)C(COP(OCC[N+1](C)(C)C)([O-1])=O)C(C=CCCCCCCCCCCCCC)O INCHI: InChI=1S/C46H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h34,36-37,39,44-45,49H,6-33,35,38,40-43H2,1-5H3,(H-,47,50,51,52)/b36-34-,39-37+/t44-,45+/m1/s1 INCHIKEY: InChIKey=OGJPXUAPXNRGGI-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H91N2O6P RETENTIONTIME: 37.92 IONMODE: Negative Links: MassBank UT002014; Comment: PrecursorMz=857.67, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 283.17 12 419.1 4 760.09 5 769.64 24 772.47 2 783.31 999 784 16 796.92 10 797.99 10 NAME: Sphingomyelin d18 PRECURSORMZ: 873.71 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C[N+1](C)(C)CCOP([O-1])(=O)OCC(C(C=CCCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC INCHI: InChI=1S/C47H95N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h38,40,45-46,50H,6-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/b40-38+/t45-,46+/m1/s1 INCHIKEY: InChIKey=GECHUMIMRBOMGK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H95N2O6P RETENTIONTIME: 48.55 IONMODE: Negative Links: MassBank UT002015; CAS 81902-08-1; Comment: PrecursorMz=873.71, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 1 799.39 999 NAME: Sphingomyelin d18 PRECURSORMZ: 871.69 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: N(C(=O)CCC=CCCCCCCCCCCCCCCCCCCC)C(COP(OCC[N+1](C)(C)C)([O-1])=O)C(C=CCCCCCCCCCCCCC)O INCHI: InChI=1S/C47H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h35,37-38,40,45-46,50H,6-34,36,39,41-44H2,1-5H3,(H-,48,51,52,53)/b37-35-,40-38+/t45-,46+/m1/s1 INCHIKEY: InChIKey=GECHUMIMRBOMGK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H93N2O6P RETENTIONTIME: 41.66 IONMODE: Negative Links: MassBank UT002016; Comment: PrecursorMz=871.69, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 4 680.03 6 695.47 7 797.4 999 798.01 19 NAME: Sphingomyelin d18 PRECURSORMZ: 759.57 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCC)CCCCCCCCCCC(=O)NC(COP([O-1])(=O)OCC[N+1](C)(C)C)C(O)C=CCCC=CCCCCCCCCC INCHI: InChI=1S/C39H77N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h22,24,30,32,37-38,42H,6-21,23,25-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b24-22+,32-30+/t37-,38+/m1/s1 INCHIKEY: InChIKey=GECHUMIMRBOMGK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C39H77N2O6P RETENTIONTIME: 13.46 IONMODE: Negative Links: MassBank UT002017; LIPIDBANK PSP8007; Comment: PrecursorMz=759.57, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 252.98 20 281.11 19 299.07 11 327.33 50 450.61 22 685.21 999 685.93 9 686.58 17 699.9 14 759.1 13 NAME: Sphingomyelin d18 PRECURSORMZ: 815.63 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCC)CCCC=CCCC=CC(C(COP(OCC[N+1](C)(C)C)([O-1])=O)NC(=O)CCCCCCCCCCCCCCCCCCC)O INCHI: InChI=1S/C43H85N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h26,28,34,36,41-42,46H,6-25,27,29-33,35,37-40H2,1-5H3,(H-,44,47,48,49)/b28-26+,36-34+/t41-,42+/m1/s1 INCHIKEY: InChIKey=GECHUMIMRBOMGK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H85N2O6P RETENTIONTIME: 28.75 IONMODE: Negative Links: MassBank UT002018; Comment: PrecursorMz=815.63, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 2 474.69 12 741.42 999 NAME: Sphingomyelin d18 PRECURSORMZ: 843.66 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CCCC=CC(C(COP(OCC[N+1](C)(C)C)([O-1])=O)NC(CCCCCCCCCCCCCCCCCCCCC)=O)O)CCCCCCCCC INCHI: InChI=1S/C45H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h28,30,36,38,43-44,48H,6-27,29,31-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b30-28+,38-36+/t43-,44+/m1/s1 INCHIKEY: InChIKey=GECHUMIMRBOMGK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H89N2O6P RETENTIONTIME: 38.19 IONMODE: Negative Links: MassBank UT002019; Comment: PrecursorMz=843.66, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 381.76 3 418.72 4 761.08 4 769.31 999 770.1 3 785.4 12 NAME: Sphingomyelin d18 PRECURSORMZ: 857.68 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCCC)CCCCCCC(NC(C(C=CCCC=CCCCCCCCCC)O)COP([O-1])(=O)OCC[N+1](C)(C)C)=O INCHI: InChI=1S/C46H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h29,31,37,39,44-45,49H,6-28,30,32-36,38,40-43H2,1-5H3,(H-,47,50,51,52)/b31-29+,39-37+/t44-,45+/m1/s1 INCHIKEY: InChIKey=GECHUMIMRBOMGK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H91N2O6P RETENTIONTIME: 42.89 IONMODE: Negative Links: MassBank UT002020; Comment: PrecursorMz=857.68, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 283.12 12 309.28 36 743.89 11 772.92 9 775.78 9 783.32 999 783.93 7 797.2 6 825.31 23 NAME: Phosphatidylcholine 14 PRECURSORMZ: 764.55 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: [O-1]P(=O)(OCC(OC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCC)OCC[N+1](C)(C)C INCHI: InChI=1S/C38H76NO8P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-20-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3 INCHIKEY: InChIKey=GECHUMIMRBOMGK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C38H76NO8P RETENTIONTIME: 19.14 IONMODE: Negative Links: MassBank UT002021; Comment: PrecursorMz=764.55, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 31 255.05 5 259.19 17 259.99 1 281.07 76 282.11 5 286.14 1 303.04 137 304.18 10 328.11 2 329.18 4 401.08 1 435.18 1 436.24 2 437.05 1 438.18 1 460.3 1 478.18 48 479.14 4 482.18 2 484.95 2 500.14 4 501.21 1 525.29 1 526.27 1 619.09 1 690.05 999 690.85 2 704.82 6 705.53 1 748.71 1 764.59 2 NAME: Phosphatidylcholine 14 PRECURSORMZ: 812.55 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP([O-1])(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)COC(=O)CCCCCCCCCCCCC)[N+1](C)(C)C INCHI: InChI=1S/C42H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h16,18,20-21,23,25,29,31,40H,6-15,17,19,22,24,26-28,30,32-39H2,1-5H3/b18-16-,21-20-,25-23-,31-29- INCHIKEY: InChIKey=GECHUMIMRBOMGK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H76NO8P RETENTIONTIME: 12.29 IONMODE: Negative Links: MassBank UT002023; Comment: PrecursorMz=812.55, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 249.93 13 302.94 41 419.83 34 633.55 28 707.91 24 738.04 999 NAME: Phosphatidylcholine 14 PRECURSORMZ: 848.64 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCCCCCCCC)COP([O-1])(=O)OCC[N+1](C)(C)C INCHI: InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3 INCHIKEY: InChIKey=GECHUMIMRBOMGK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H88NO8P RETENTIONTIME: 44.75 IONMODE: Negative Links: MassBank UT002024; Comment: PrecursorMz=848.64, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 26 282.95 2 339.2 2 368.87 5 369.48 5 408.55 3 482.03 2 483.34 3 596.83 3 620.11 5 632.45 14 633.23 2 650.58 3 703.14 3 704.13 5 762.44 2 766.26 3 771.24 17 772.73 30 773.64 40 774.28 190 779.94 5 788.47 5 812.17 999 813.06 79 830.28 2 849.42 2 NAME: Phosphatidylcholine 15 PRECURSORMZ: 826.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP([O-1])(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)COC(=O)CCCCCCCCCCCCCC)[N+1](C)(C)C INCHI: InChI=1S/C43H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-19-17-15-13-11-9-7-2/h16,18,21-22,24,26,30,32,41H,6-15,17,19-20,23,25,27-29,31,33-40H2,1-5H3/b18-16-,22-21-,26-24-,32-30- INCHIKEY: InChIKey=GECHUMIMRBOMGK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H78NO8P RETENTIONTIME: 15.15 IONMODE: Negative Links: MassBank UT002026; Comment: PrecursorMz=826.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 5 645.38 15 738.24 30 744.32 66 752.12 999 775.68 59 NAME: Phosphatidylcholine 16 PRECURSORMZ: 778.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP([O-1])(=O)OCC[N+1](C)(C)C)CCCCCCCCCCC INCHI: InChI=1S/C39H78NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3,4)5)48-39(42)32-30-28-26-24-21-19-17-15-13-11-9-7-2/h37H,6-36H2,1-5H3 INCHIKEY: InChIKey=GECHUMIMRBOMGK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C39H78NO8P RETENTIONTIME: 23.45 IONMODE: Negative Links: MassBank UT002027; Comment: PrecursorMz=778.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 255.37 2 269.23 12 270.18 3 329.26 11 330.05 18 404.2 2 470.86 2 526.95 3 659.09 2 703.51 52 704.14 999 704.88 8 717.61 3 718.62 8 719.59 5 741.96 6 758.53 2 NAME: Phosphatidylcholine 16 PRECURSORMZ: 792.58 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC)CCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(CCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3 INCHIKEY: InChIKey=GECHUMIMRBOMGK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C40H80NO8P RETENTIONTIME: 27.15 IONMODE: Negative Links: MassBank UT002028; CAS 2644-64-6; LIPIDBANK PGP2015; Comment: PrecursorMz=792.58, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 255.08 7 328.42 1 329.49 1 336.94 1 479.42 1 480.35 1 647.02 1 718.18 999 718.93 2 733.08 5 NAME: Phosphatidylcholine 16 PRECURSORMZ: 820.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O=C(OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC INCHI: InChI=1S/C42H84NO8P/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/h40H,6-39H2,1-5H3 INCHIKEY: InChIKey=GECHUMIMRBOMGK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H84NO8P RETENTIONTIME: 35.78 IONMODE: Negative Links: MassBank UT002031; CAS 10589-47-6; Comment: PrecursorMz=820.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 254.96 3 259.24 2 283.14 6 285.21 1 358.22 3 404.24 2 405.24 2 743.9 3 744.76 6 746.1 999 747.13 23 759.68 2 783.54 1 NAME: Phosphatidylcholine 16 PRECURSORMZ: 818.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(C(=O)CCC=CCCCCCCCCCCCCC)C(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(=O)CCCCCCCCCCCCCCC 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/h29,31,40H,6-28,30,32-39H2,1-5H3/b31-29- INCHIKEY: InChIKey=GECHUMIMRBOMGK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H82NO8P RETENTIONTIME: 25.31 IONMODE: Negative Links: MassBank UT002032; Comment: PrecursorMz=818.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 255.13 3 281.22 8 391.14 1 479.95 1 505.79 1 673.2 1 744.18 999 744.86 6 759.21 5 NAME: Phosphatidylcholine 16 PRECURSORMZ: 816.58 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP([O-1])(=O)OCC(OC(=O)CCC=CCC=CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)[N+1](C)(C)C INCHI: InChI=1S/C42H80NO8P/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/h23,25,29,31,40H,6-22,24,26-28,30,32-39H2,1-5H3/b25-23-,31-29- INCHIKEY: InChIKey=OIAGWXKSCXPNNZ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H80NO8P RETENTIONTIME: 19.81 IONMODE: Negative Links: MassBank UT002033; Comment: PrecursorMz=816.58, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 254.98 4 279.19 8 283.05 1 404.23 1 480.37 1 495.32 1 504.09 1 534.36 1 538.64 1 662.56 1 671.41 1 697.17 1 715.95 1 730.47 1 742.12 999 742.85 2 757.07 9 765.97 1 766.59 1 802.07 1 NAME: Phosphatidylcholine 16 PRECURSORMZ: 814.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP([O-1])(=O)OCC(OC(=O)CCC=CCC=CCC=CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)[N+1](C)(C)C INCHI: InChI=1S/C42H78NO8P/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/h18,20,23,25,29,31,40H,6-17,19,21-22,24,26-28,30,32-39H2,1-5H3/b20-18-,25-23-,31-29- INCHIKEY: InChIKey=OIAGWXKSCXPNNZ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H78NO8P RETENTIONTIME: 15.66 IONMODE: Negative Links: MassBank UT002034; Comment: PrecursorMz=814.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 249.06 44 331.43 23 352.82 45 487.08 57 504.39 45 566.87 30 710.42 18 714.22 47 733.17 68 740.21 999 764.07 24 765.11 55 795.33 23 NAME: Phosphatidylcholine 16 PRECURSORMZ: 842.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCC)CCCC=CCC=CCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(CCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h21-22,25,27,31,33,42H,6-20,23-24,26,28-30,32,34-41H2,1-5H3/b22-21-,27-25-,33-31- INCHIKEY: InChIKey=OIAGWXKSCXPNNZ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H82NO8P RETENTIONTIME: 21.16 IONMODE: Negative Links: MassBank UT002035; Comment: PrecursorMz=842.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 255.13 6 305.16 1 760.85 2 768.17 999 776.12 2 782.96 3 824.14 3 825.88 2 NAME: Phosphatidylcholine 16 PRECURSORMZ: 840.58 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(CCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h16,18,21-22,25,27,31,33,42H,6-15,17,19-20,23-24,26,28-30,32,34-41H2,1-5H3/b18-16-,22-21-,27-25-,33-31- INCHIKEY: InChIKey=OIAGWXKSCXPNNZ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H80NO8P RETENTIONTIME: 18.38 IONMODE: Negative Links: MassBank UT002036; Comment: PrecursorMz=840.58, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 254.79 1 303.12 6 479.7 1 480.51 1 530.18 1 584.13 1 766.13 999 766.84 2 780.46 1 781.08 5 NAME: Phosphatidylcholine 16 PRECURSORMZ: 838.54 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCC)C(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O INCHI: InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h10,12,16,18,21-22,25,27,31,33,42H,6-9,11,13-15,17,19-20,23-24,26,28-30,32,34-41H2,1-5H3/b12-10-,18-16-,22-21-,27-25-,33-31- INCHIKEY: InChIKey=OIAGWXKSCXPNNZ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H78NO8P RETENTIONTIME: 14.96 IONMODE: Negative Links: MassBank UT002037; Comment: PrecursorMz=838.54, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 26 255.21 6 257.08 7 283.21 656 284.26 26 287.02 25 308.9 5 325.38 6 327.1 999 328.15 69 331.23 856 332.24 36 416.99 9 454.37 18 467.07 3 505.67 10 506.28 4 509.97 61 510.6 3 524 86 526.5 7 528.12 740 529.28 75 739.71 4 750.2 19 764.16 526 781.25 30 NAME: Phosphatidylcholine 16 PRECURSORMZ: 868.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CC=CCC=CCC=CCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(=O)CCCCCCCCCCCCCCC INCHI: InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h20-21,23-24,27,29,33,35,44H,6-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b21-20-,24-23-,29-27-,35-33- INCHIKEY: InChIKey=OIAGWXKSCXPNNZ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H84NO8P RETENTIONTIME: 22.86 IONMODE: Negative Links: MassBank UT002038; Comment: PrecursorMz=868.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 281.28 19 477.26 34 543.94 40 585.97 19 603.13 40 724.09 42 748.12 25 794.27 999 809.14 27 852.52 27 NAME: Phosphatidylcholine 16 PRECURSORMZ: 866.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(=O)CCCCCCCCCCCCCCC)=CCC=CCC=CCCCCC INCHI: InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h14,16,20-21,23-24,27,29,33,35,44H,6-13,15,17-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b16-14-,21-20-,24-23-,29-27-,35-33- INCHIKEY: InChIKey=OIAGWXKSCXPNNZ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H82NO8P RETENTIONTIME: 18.52 IONMODE: Negative Links: MassBank UT002039; CAS 202647-91-4; Comment: PrecursorMz=866.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 4 522.06 61 527.99 177 791.99 999 792.68 61 NAME: Phosphatidylcholine 16 PRECURSORMZ: 864.58 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)CCCCCCC INCHI: InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,33,35,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,29-27-,35-33- INCHIKEY: InChIKey=OIAGWXKSCXPNNZ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H80NO8P RETENTIONTIME: 16.64 IONMODE: Negative Links: MassBank UT002040; CAS 83306-24-5; LIPIDBANK PGP3017; Comment: PrecursorMz=864.58, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 255.03 1 283.03 1 327.14 6 391.04 1 480.15 1 534.1 1 719.17 1 745.11 1 790.09 999 790.84 1 804.97 6 805.71 1 846.68 1 NAME: Phosphatidylcholine 16 PRECURSORMZ: 816.57 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CC(OC(=O)CCC=CCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)C(=O)CCC=CCCCCCCCCCCC INCHI: InChI=1S/C42H80NO8P/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/h28-31,40H,6-27,32-39H2,1-5H3/b30-28-,31-29- INCHIKEY: InChIKey=OIAGWXKSCXPNNZ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H80NO8P RETENTIONTIME: 18.19 IONMODE: Negative Links: MassBank UT002041; Comment: PrecursorMz=816.57, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 253.19 8 278.96 1 281.12 8 303.29 5 303.91 2 327.17 5 328.45 1 417.18 3 419.27 3 505.32 1 524.22 2 728.79 1 734.12 3 742.12 999 743.02 7 743.67 1 757.09 13 766.1 477 767.11 5 NAME: Phosphatidylcholine 16 PRECURSORMZ: 814.57 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP(OCC(COC(=O)CCC=CCCCCCCCCCCC)OC(=O)CCC=CCC=CCCCCCCCCCC)([O-1])=O)[N+1](C)(C)C INCHI: InChI=1S/C42H78NO8P/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/h23,25,28-31,40H,6-22,24,26-27,32-39H2,1-5H3/b25-23-,30-28-,31-29- INCHIKEY: InChIKey=OIAGWXKSCXPNNZ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H78NO8P RETENTIONTIME: 13.28 IONMODE: Negative Links: MassBank UT002042; Comment: PrecursorMz=814.57, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 279.31 16 283.13 63 284.54 23 305.09 56 307.15 26 327.04 67 328.08 59 369.34 22 470.68 11 502.31 32 503.19 41 532.31 17 652.97 28 740.07 999 740.94 27 764.21 11 793.61 13 796.67 12 NAME: Phosphatidylcholine 16 PRECURSORMZ: 838.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(=O)CCC=CCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)=O INCHI: InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h16,18,21-22,25,27,30-33,42H,6-15,17,19-20,23-24,26,28-29,34-41H2,1-5H3/b18-16-,22-21-,27-25-,32-30-,33-31- INCHIKEY: InChIKey=OIAGWXKSCXPNNZ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H78NO8P RETENTIONTIME: 12.58 IONMODE: Negative Links: MassBank UT002043; Comment: PrecursorMz=838.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 5 253.27 22 730.79 16 764.13 999 779.06 27 794.93 36 NAME: Phosphatidylcholine 16 PRECURSORMZ: 862.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCC)CCCCCC=CCCC(=O)OCC(COP([O-1])(=O)OCC[N+1](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C46H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,32-35,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-31,36-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,29-27-,34-32-,35-33- INCHIKEY: InChIKey=OIAGWXKSCXPNNZ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H78NO8P RETENTIONTIME: 11.09 IONMODE: Negative Links: MassBank UT002044; Comment: PrecursorMz=862.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 438.43 8 691.99 12 772.04 6 779.85 18 788.15 999 801.97 13 803.34 6 870.33 8 NAME: Phosphatidylcholine 17 PRECURSORMZ: 830.54 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CC(OC(=O)CCC=CCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)C(=O)CCC=CCCCCCCCCCCCC INCHI: InChI=1S/C43H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h29-32,41H,6-28,33-40H2,1-5H3/b31-29-,32-30- INCHIKEY: InChIKey=OIAGWXKSCXPNNZ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H82NO8P RETENTIONTIME: 21.25 IONMODE: Negative Links: MassBank UT002046; Comment: PrecursorMz=830.54, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 303.21 7 377.28 5 420.18 3 462.83 3 484.37 7 625.58 4 692.57 5 742.26 8 748.1 999 749.11 156 756.24 182 769.23 8 770.57 6 811.81 6 NAME: Phosphatidylcholine 18 PRECURSORMZ: 846.62 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC)CCCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(CCCCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h31,33,42H,6-30,32,34-41H2,1-5H3/b33-31- INCHIKEY: InChIKey=OIAGWXKSCXPNNZ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H86NO8P RETENTIONTIME: 34.08 IONMODE: Negative Links: MassBank UT002048; Comment: PrecursorMz=846.62, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 281.16 6 283.26 2 417.21 1 418.96 1 508.38 2 701.33 1 727.36 1 772.15 999 772.92 1 787.16 5 NAME: Phosphatidylcholine 18 PRECURSORMZ: 844.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC=CCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(CCCCCCCCCCCCCCCCC)=O)CCCC INCHI: InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,31,33,42H,6-24,26,28-30,32,34-41H2,1-5H3/b27-25-,33-31- INCHIKEY: InChIKey=YVPYQUNUQOZFHG-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H84NO8P RETENTIONTIME: 27.99 IONMODE: Negative Links: MassBank UT002049; Comment: PrecursorMz=844.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 278.99 5 283.04 3 309.39 1 432.01 1 507.97 2 645.51 1 670.44 3 671.53 1 699.29 1 716.12 1 730.6 1 762.23 1 770.16 999 770.78 12 781.13 2 785.13 4 794.45 1 808.24 1 830.68 2 NAME: Phosphatidylcholine 18 PRECURSORMZ: 876.67 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC(=O)OCC(OC(CCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+1](C)(C)C)([O-1])=O)CCCCCCCCC INCHI: InChI=1S/C46H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h44H,6-43H2,1-5H3 INCHIKEY: InChIKey=YVPYQUNUQOZFHG-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H92NO8P RETENTIONTIME: 48.05 IONMODE: Negative Links: MassBank UT002051; CAS 45323-87-3 45323-88-4; Comment: PrecursorMz=876.67, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 339.06 53 591.1 163 794.6 105 799.61 97 802.18 999 840.05 55 NAME: Phosphatidylcholine 18 PRECURSORMZ: 872.63 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC(=O)OCC(OC(CCC=CCC=CCCCCCCCCCCCC)=O)COP(OCC[N+1](C)(C)C)([O-1])=O)CCCCCCCCC INCHI: InChI=1S/C46H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h27,29,33,35,44H,6-26,28,30-32,34,36-43H2,1-5H3/b29-27-,35-33- INCHIKEY: InChIKey=YVPYQUNUQOZFHG-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H88NO8P RETENTIONTIME: 34.79 IONMODE: Negative Links: MassBank UT002053; Comment: PrecursorMz=872.63, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 294.85 32 418.96 98 510.81 46 526.31 42 711.17 124 754.17 68 796.05 101 798.11 999 NAME: Phosphatidylcholine 18 PRECURSORMZ: 870.62 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCC=CCC=CCC=CCCCCCCCCC)CCCCCCCCC INCHI: InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h22-23,27,29,33,35,44H,6-21,24-26,28,30-32,34,36-43H2,1-5H3/b23-22-,29-27-,35-33- INCHIKEY: InChIKey=YVPYQUNUQOZFHG-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H86NO8P RETENTIONTIME: 29.74 IONMODE: Negative Links: MassBank UT002054; Comment: PrecursorMz=870.62, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 282.63 71 305.37 29 544.23 144 589.26 41 796.16 999 796.86 52 804.73 28 NAME: Phosphatidylcholine 18 PRECURSORMZ: 868.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)CCCCCCCCC INCHI: InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h16,18,22-23,27,29,33,35,44H,6-15,17,19-21,24-26,28,30-32,34,36-43H2,1-5H3/b18-16-,23-22-,29-27-,35-33- INCHIKEY: InChIKey=YVPYQUNUQOZFHG-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H84NO8P RETENTIONTIME: 26.11 IONMODE: Negative Links: MassBank UT002055; Comment: PrecursorMz=868.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 283.14 3 303.12 13 508.22 4 749.59 6 794.16 999 794.85 3 808.01 9 808.72 4 NAME: Phosphatidylcholine 18 PRECURSORMZ: 896.64 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(CCC=CCC=CCC=CCC=CCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h20,22,24-25,29,31,35,37,46H,6-19,21,23,26-28,30,32-34,36,38-45H2,1-5H3/b22-20-,25-24-,31-29-,37-35- INCHIKEY: InChIKey=YVPYQUNUQOZFHG-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C48H88NO8P RETENTIONTIME: 31.04 IONMODE: Negative Links: MassBank UT002056; Comment: PrecursorMz=896.64, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 574.62 42 821.61 122 822.25 999 848.64 49 859.64 29 864.03 21 NAME: Phosphatidylcholine 18 PRECURSORMZ: 892.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CCCC(=O)OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(OCC[N+1](C)(C)C)([O-1])=O)CC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,35,37,46H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-34,36,38-45H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,31-29-,37-35- INCHIKEY: InChIKey=YVPYQUNUQOZFHG-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C48H84NO8P RETENTIONTIME: 24.25 IONMODE: Negative Links: MassBank UT002057; CAS 128134-51-0; Comment: PrecursorMz=892.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 327.04 1 418.97 2 508.37 6 810.67 3 818.13 999 832.79 1 NAME: Phosphatidylcholine 18 PRECURSORMZ: 844.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC)CCCC=CCCC(OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)=O INCHI: InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30-33,42H,6-29,34-41H2,1-5H3/b32-30-,33-31- INCHIKEY: InChIKey=YVPYQUNUQOZFHG-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H84NO8P RETENTIONTIME: 24.48 IONMODE: Negative Links: MassBank UT002058; CAS 74493-29-1; Comment: PrecursorMz=844.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 281.2 12 306.98 1 336.07 1 487.88 1 506.3 1 534.72 1 563.32 1 742.87 1 759.84 1 761.09 1 762.43 1 770.11 999 770.78 3 780.85 1 785.06 6 NAME: Phosphatidylcholine 18 PRECURSORMZ: 842.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC=CCC=CCCCCCCCCCC)(OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)=O INCHI: InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,30-33,42H,6-24,26,28-29,34-41H2,1-5H3/b27-25-,32-30-,33-31- INCHIKEY: InChIKey=YVPYQUNUQOZFHG-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H82NO8P RETENTIONTIME: 18.95 IONMODE: Negative Links: MassBank UT002059; Comment: PrecursorMz=842.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 279.16 6 303.1 2 327.34 2 504.22 2 524.7 2 768.22 999 782.88 3 792.14 10 823.52 2 NAME: Phosphatidylcholine 18 PRECURSORMZ: 866.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCC=CCC=CCC=CCC=CCCC(=O)OC(COP([O-1])(=O)OCC[N+1](C)(C)C)COC(CCC=CCCCCCCCCCCCCC)=O)CC INCHI: InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h16,18,22-23,27,29,32-35,44H,6-15,17,19-21,24-26,28,30-31,36-43H2,1-5H3/b18-16-,23-22-,29-27-,34-32-,35-33- INCHIKEY: InChIKey=YVPYQUNUQOZFHG-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H82NO8P RETENTIONTIME: 17.92 IONMODE: Negative Links: MassBank UT002060; Comment: PrecursorMz=866.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 5 280.9 4 791.5 61 792.13 999 804.32 7 806.89 5 NAME: Phosphatidylcholine 18 PRECURSORMZ: 902.68 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(OP(OCC[N+1](C)(C)C)([O-1])=O)C(OC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCC=CCCCCCCCCCCCCC INCHI: InChI=1S/C48H94NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h34,36,46H,6-33,35,37-45H2,1-5H3/b36-34- INCHIKEY: InChIKey=YVPYQUNUQOZFHG-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C48H94NO8P RETENTIONTIME: 46.38 IONMODE: Negative Links: MassBank UT002061; Comment: PrecursorMz=902.68, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 339.27 9 621.11 12 814.81 11 820.1 7 828.21 999 866.39 11 NAME: Phosphatidylcholine 18 PRECURSORMZ: 890.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCC=CCC=CCC=CCC=CCC=CCC)C(OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP([O-1])(=O)OCC[N+1](C)(C)C)=O INCHI: InChI=1S/C48H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,34-37,46H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-33,38-45H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,31-29-,36-34-,37-35- INCHIKEY: InChIKey=YVPYQUNUQOZFHG-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C48H82NO8P RETENTIONTIME: 16.29 IONMODE: Negative Links: MassBank UT002063; Comment: PrecursorMz=890.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 5 283.06 13 297.04 10 586.84 12 815.51 153 816.18 999 NAME: Phosphatidylcholine 18 PRECURSORMZ: 930.72 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C)CCCCCCCCCCCC=CCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC INCHI: InChI=1S/C50H98NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h36,38,48H,6-35,37,39-47H2,1-5H3/b38-36- INCHIKEY: InChIKey=YVPYQUNUQOZFHG-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C50H98NO8P RETENTIONTIME: 51.18 IONMODE: Negative Links: MassBank UT002064; Comment: PrecursorMz=930.72, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 4 281.33 9 552.92 7 856.33 999 871.51 13 NAME: Phosphatidylcholine 18 PRECURSORMZ: 840.58 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC=CCC=CCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(CCC=CCC=CCCCCCCCCCC)=O)CCCC INCHI: InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h24-27,30-33,42H,6-23,28-29,34-41H2,1-5H3/b26-24-,27-25-,32-30-,33-31- INCHIKEY: InChIKey=YVPYQUNUQOZFHG-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H80NO8P RETENTIONTIME: 14.06 IONMODE: Negative Links: MassBank UT002065; Comment: PrecursorMz=840.58, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 3 377.25 41 765.45 113 766.17 999 NAME: Phosphatidylcholine 20 PRECURSORMZ: 874.65 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCC)C=CCCC(OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)=O INCHI: InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h33,35,44H,6-32,34,36-43H2,1-5H3/b35-33- INCHIKEY: InChIKey=NJKDOADNQSYQEV-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C46H90NO8P RETENTIONTIME: 43.04 IONMODE: Negative Links: MassBank UT002066; Comment: PrecursorMz=874.65, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 670.97 6 763.03 29 798.14 47 800.17 999 837.61 21 838.36 48 856.35 7 NAME: Phosphatidylcholine 20 PRECURSORMZ: 918.62 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCC=CCCC(OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)=O)C INCHI: InChI=1S/C50H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25,27,31,33,36-39,48H,6-7,9,11-13,15,17-19,21,23-24,26,28-30,32,34-35,40-47H2,1-5H3/b10-8-,16-14-,22-20-,27-25-,33-31-,38-36-,39-37- INCHIKEY: InChIKey=NJKDOADNQSYQEV-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C50H86NO8P RETENTIONTIME: 22.29 IONMODE: Negative Links: MassBank UT002067; Comment: PrecursorMz=918.62, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 5 741.76 37 834.18 73 844.04 999 861.37 23 887.29 22 NAME: Phosphatidylcholine 22 PRECURSORMZ: 924.67 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCC(=O)OCC(COP([O-1])(=O)OCC[N+1](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)CCCCCCCCCCCCCCCCC INCHI: InChI=1S/C50H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h17,19,23,26,31,33,37,39,48H,6-16,18,20-22,24-25,27-30,32,34-36,38,40-47H2,1-5H3/b19-17-,26-23-,33-31-,39-37- INCHIKEY: InChIKey=NJKDOADNQSYQEV-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C50H92NO8P RETENTIONTIME: 43.62 IONMODE: Negative Links: MassBank UT002068; Comment: PrecursorMz=924.67, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 431.81 45 444.49 42 504.27 44 792.92 76 842.23 241 850.12 999 864.29 12 888.23 78 906.47 31 909.41 44 NAME: Phosphatidylcholine alkenyl 16 PRECURSORMZ: 776.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCC=COCC(COP([O-1])(=O)OCC[N+1](C)(C)C)OC(=O)CCCCCCCCCCCCCCC)C INCHI: InChI=1S/C40H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h32,35,39H,6-31,33-34,36-38H2,1-5H3/b35-32+ INCHIKEY: InChIKey=NJKDOADNQSYQEV-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C40H80NO7P RETENTIONTIME: 31.31 IONMODE: Negative Links: MassBank UT002069; CAS 115724-39-5; Comment: PrecursorMz=776.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 46 229.04 17 229.79 4 231.02 4 241.08 4 249.01 13 251.05 2 255.03 9 259.23 5 267.08 2 268.13 2 274.19 2 283.06 498 284.05 57 285.1 109 286.05 12 290.04 1 308.84 9 311.02 3 327.07 777 328.13 169 329.11 933 330.13 69 331.14 2 332.15 6 375.1 1 403.35 18 405.14 8 406.09 9 421.19 5 435.99 5 444.06 6 446.18 64 447.16 24 448.16 99 449.33 17 462.54 4 464.15 481 466.15 999 467.25 133 519.67 2 686.96 3 687.91 5 688.99 2 702.09 788 702.76 4 707.91 2 NAME: Phosphatidylcholine alkenyl 16 PRECURSORMZ: 802.6 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC=CCCCCCCCCCCCCCC)CCCCCCCCCCCC INCHI: InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h29,31,34,37,41H,6-28,30,32-33,35-36,38-40H2,1-5H3/b31-29-,37-34+ INCHIKEY: InChIKey=NJKDOADNQSYQEV-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C42H82NO7P RETENTIONTIME: 29.36 IONMODE: Negative Links: MassBank UT002070; Comment: PrecursorMz=802.6, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 281.18 10 284.45 2 307.25 7 328.3 4 329.33 4 358.14 2 388.06 3 464.08 6 472.07 4 490.07 6 662.75 15 717.79 2 722.46 10 726.47 3 728.14 999 729.01 13 729.63 5 741.8 4 NAME: Phosphatidylcholine alkenyl 16 PRECURSORMZ: 824.58 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC=CCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h16,18,22-23,25,27,31,33,36,39,43H,6-15,17,19-21,24,26,28-30,32,34-35,37-38,40-42H2,1-5H3/b18-16-,23-22-,27-25-,33-31-,39-36+ INCHIKEY: InChIKey=NJKDOADNQSYQEV-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C44H80NO7P RETENTIONTIME: 21.38 IONMODE: Negative Links: MassBank UT002071; Comment: PrecursorMz=824.58, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 303.44 4 305.22 4 416.9 13 498.91 7 505.34 8 559.77 16 714.1 7 742.1 10 750.15 999 750.94 4 751.55 15 761.31 16 763.67 8 765.73 5 780.77 26 NAME: Phosphatidylcholine alkenyl 18 PRECURSORMZ: 830.63 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCC)CCCCC=COCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(CCC=CCCCCCCCCCCCCC)=O INCHI: InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h31,33,36,39,43H,6-30,32,34-35,37-38,40-42H2,1-5H3/b33-31-,39-36+ INCHIKEY: InChIKey=NJKDOADNQSYQEV-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C44H86NO7P RETENTIONTIME: 37.99 IONMODE: Negative Links: MassBank UT002072; Comment: PrecursorMz=830.63, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 406.29 4 637.69 5 688.1 3 692.48 6 718.11 63 718.99 10 743.27 22 747.56 9 756.15 999 757.33 24 770.21 10 779.15 9 785.99 8 787.01 7 787.65 21 812.34 3 NAME: Phosphatidylcholine alkyl 16 PRECURSORMZ: 778.6 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCC)COCC(OC(CCCCCCCCCCCCCCC)=O)COP([O-1])(=O)OCC[N+1](C)(C)C INCHI: InChI=1S/C40H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h39H,6-38H2,1-5H3 INCHIKEY: InChIKey=NJKDOADNQSYQEV-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C40H82NO7P RETENTIONTIME: 33.52 IONMODE: Negative Links: MassBank UT002073; CAS 64710-48-1; Comment: PrecursorMz=778.6, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 30 255.01 9 284.47 4 285.32 12 286.15 8 329.1 37 330.06 30 331.13 5 333.2 7 334.18 6 358.98 29 360.31 5 373.1 3 405.22 1 419.31 3 436.04 5 446.31 2 447.22 2 448.16 2 459.82 1 464.25 8 465.35 13 466.29 7 704.13 999 704.91 9 705.52 1 714.89 4 719.14 5 731.42 2 743.05 1 777.76 2 NAME: Phosphatidylcholine alkyl 16 PRECURSORMZ: 804.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C[N+1](C)(C)CCOP(OCC(OC(=O)CCC=CCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCC)([O-1])=O INCHI: InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h29,31,41H,6-28,30,32-40H2,1-5H3/b31-29- INCHIKEY: InChIKey=NJKDOADNQSYQEV-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C42H84NO7P RETENTIONTIME: 31.36 IONMODE: Negative Links: MassBank UT002074; Comment: PrecursorMz=804.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 255 5 281.22 3 297.47 1 330.11 6 466.55 2 494.1 1 567.14 1 675.56 1 685.41 1 702.78 1 730.2 999 730.96 4 744.45 5 745.16 6 773.32 4 783.44 2 803.62 3 NAME: Phosphatidylcholine alkyl 16 PRECURSORMZ: 832.64 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCC)CCCCCCCCOCC(OC(CCC=CCCCCCCCCCCCCCCC)=O)COP([O-1])(=O)OCC[N+1](C)(C)C INCHI: InChI=1S/C44H88NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h31,33,43H,6-30,32,34-42H2,1-5H3/b33-31- INCHIKEY: InChIKey=NJKDOADNQSYQEV-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C44H88NO7P RETENTIONTIME: 39.04 IONMODE: Negative Links: MassBank UT002075; Comment: PrecursorMz=832.64, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 280.77 11 383.4 11 522.1 37 656.51 14 745.16 36 757.11 20 758.31 999 772.6 16 787.41 21 790.2 11 NAME: Phosphatidylcholine alkyl 16 PRECURSORMZ: 826.6 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP([O-1])(=O)OCC[N+1](C)(C)C INCHI: InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h16,18,22-23,25,27,31,33,43H,6-15,17,19-21,24,26,28-30,32,34-42H2,1-5H3/b18-16-,23-22-,27-25-,33-31- INCHIKEY: InChIKey=NJKDOADNQSYQEV-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C44H82NO7P RETENTIONTIME: 23.22 IONMODE: Negative Links: MassBank UT002076; Comment: PrecursorMz=826.6, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 281.06 16 303.2 16 418.36 15 466.18 15 474.98 7 563.15 14 721.77 16 752.17 999 752.93 26 753.59 18 762.7 8 768.24 9 789.7 24 NAME: Phosphatidylcholine alkyl 16 PRECURSORMZ: 830.62 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CC[N+1](C)(C)C)P([O-1])(=O)OCC(OC(CCC=CCCCCCCCCCCCCCCC)=O)COCCCC=CCCCCCCCCCCC INCHI: InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h30-33,43H,6-29,34-42H2,1-5H3/b32-30-,33-31- INCHIKEY: InChIKey=NJKDOADNQSYQEV-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C44H86NO7P RETENTIONTIME: 36.66 IONMODE: Negative Links: MassBank UT002078; Comment: PrecursorMz=830.62, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 280.98 23 309.9 16 337.7 6 570.25 7 705.87 7 745.64 9 753.95 11 756.2 999 757.12 23 771.29 38 773.64 22 793.93 10 795.59 27 810.84 10 830.8 22 NAME: Phosphatidylcholine alkyl 18 PRECURSORMZ: 806.63 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C[N+1](C)(C)CCOP(OCC(OC(=O)CCCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCCCC)([O-1])=O INCHI: InChI=1S/C42H86NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h41H,6-40H2,1-5H3 INCHIKEY: InChIKey=NJKDOADNQSYQEV-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C42H86NO7P RETENTIONTIME: 42.78 IONMODE: Negative Links: MassBank UT002079; CAS 93598-05-1; Comment: PrecursorMz=806.63, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 30 255.14 7 261.02 4 273.97 2 275.41 3 305.34 3 314.96 6 315.61 2 329.07 6 341.41 2 356.85 1 357.49 2 359.1 739 360.13 127 391.32 1 403.01 1 446.16 23 447.41 3 457.22 1 464.23 137 465.32 33 494.63 5 501.28 3 502.37 2 678.31 2 731.56 47 732.17 999 732.94 2 742.68 2 745.62 4 746.26 2 NAME: Phosphatidylcholine alkyl 18 PRECURSORMZ: 832.64 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCOCC(OC(CCC=CCCCCCCCCCCCCC)=O)COP([O-1])(=O)OCC[N+1](C)(C)C)CCCCCCCCCCCCCC INCHI: InChI=1S/C44H88NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h31,33,43H,6-30,32,34-42H2,1-5H3/b33-31- INCHIKEY: InChIKey=NJKDOADNQSYQEV-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C44H88NO7P RETENTIONTIME: 40.13 IONMODE: Negative Links: MassBank UT002080; Comment: PrecursorMz=832.64, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 293.35 36 359.28 39 394.29 52 581.87 31 744.9 70 745.89 54 750.56 17 754.48 14 758.24 999 797.31 57 NAME: Phosphatidylcholine alkyl 18 PRECURSORMZ: 804.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C[N+1](C)(C)CCOP([O-1])(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)COCCCC=CCCCCCCCCCCCCC INCHI: InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h28,30,41H,6-27,29,31-40H2,1-5H3/b30-28- INCHIKEY: InChIKey=XQZXYNRDCRIARQ-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C42H84NO7P RETENTIONTIME: 30.8 IONMODE: Negative Links: MassBank UT002081; Comment: PrecursorMz=804.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 255.02 4 282.87 2 365.22 2 452.83 1 465.29 1 492.06 1 659 1 730.19 999 730.86 5 731.47 1 744.12 1 745.33 1 756.64 1 783.2 1 786.2 1 NAME: Phosphatidylcholine alkyl 18 PRECURSORMZ: 802.6 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC=CCC=CCCCOCC(OC(=O)CCCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)CCCC INCHI: InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h22,24,28,30,41H,6-21,23,25-27,29,31-40H2,1-5H3/b24-22-,30-28- INCHIKEY: InChIKey=XQZXYNRDCRIARQ-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C42H82NO7P RETENTIONTIME: 24.68 IONMODE: Negative Links: MassBank UT002082; Comment: PrecursorMz=802.6, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 253.08 129 492.88 488 662.45 96 701.22 311 728.51 999 742.22 628 744.89 164 751.81 255 762.4 135 NAME: Phosphatidylcholine lyso 14 PRECURSORMZ: 526.31 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCC(=O)OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C INCHI: InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)30-21(19-24)20-29-31(26,27)28-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3 INCHIKEY: InChIKey=XQZXYNRDCRIARQ-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C22H46NO7P RETENTIONTIME: 1.93 IONMODE: Negative Links: MassBank UT002083; CAS 13699-45-1; Comment: PrecursorMz=526.31, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 26 177.64 4 191.17 13 192.16 10 195.87 6 213.7 2 215.04 2 229.54 5 249.96 6 283.21 34 284.19 23 285.1 49 300.94 5 302.89 9 327.09 31 328.14 71 329.09 216 330.26 24 345.02 7 428.28 3 452.04 999 452.67 2 454.43 2 466.12 13 467.14 7 467.98 3 470.75 4 NAME: Phosphatidylcholine lyso 16 PRECURSORMZ: 554.35 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCC(=O)OC(CO)COP([O-1])(=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)32-23(21-26)22-31-33(28,29)30-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 INCHIKEY: InChIKey=XQZXYNRDCRIARQ-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C24H50NO7P RETENTIONTIME: 2.37 IONMODE: Negative Links: MassBank UT002084; CAS 117994-54-4; Comment: PrecursorMz=554.35, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 195.96 1 227.92 1 255.09 4 275.13 1 319.99 1 378.35 1 451.71 1 480.03 999 480.67 2 490.5 1 493.44 5 494.89 3 534.7 1 535.44 1 NAME: Phosphatidylcholine lyso 16 PRECURSORMZ: 552.33 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCC=CCCC(=O)OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C INCHI: InChI=1S/C24H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)32-23(21-26)22-31-33(28,29)30-20-19-25(2,3)4/h15-16,23,26H,5-14,17-22H2,1-4H3/b16-15- INCHIKEY: InChIKey=XQZXYNRDCRIARQ-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C24H48NO7P RETENTIONTIME: 2.01 IONMODE: Negative Links: MassBank UT002085; Comment: PrecursorMz=552.33, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 255.22 7 313.09 19 453.73 11 469.81 18 470.45 11 477.99 999 478.68 8 484.14 13 491.84 21 497.88 23 528.16 7 532.62 8 542.51 7 NAME: Phosphatidylcholine lyso 17 PRECURSORMZ: 568.36 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCCC(=O)OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C INCHI: InChI=1S/C25H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26(2,3)4/h24,27H,5-23H2,1-4H3 INCHIKEY: InChIKey=XQZXYNRDCRIARQ-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C25H52NO7P RETENTIONTIME: 3.1 IONMODE: Negative Links: MassBank UT002086; CAS 68659-01-8; Comment: PrecursorMz=568.36, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 226.97 19 271.98 14 362.02 21 464.09 17 465.81 18 477.38 10 481.04 100 494.18 999 508.6 43 509.35 26 524.81 14 528.07 13 535.92 18 NAME: Phosphatidylcholine lyso 18 PRECURSORMZ: 582.38 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: P([O-1])(=O)(OCC[N+1](C)(C)C)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC INCHI: InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3 INCHIKEY: InChIKey=XQZXYNRDCRIARQ-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C26H54NO7P RETENTIONTIME: 3.89 IONMODE: Negative Links: MassBank UT002087; CAS 17364-19-1; Comment: PrecursorMz=582.38, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 297.74 1 477.95 3 480.18 3 508.1 999 508.76 2 523.16 6 546.44 1 563.85 1 NAME: Phosphatidylcholine lyso 18 PRECURSORMZ: 580.36 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: P([O-1])(=O)(OCC[N+1](C)(C)C)OCC(CO)OC(=O)CCC=CCCCCCCCCCCCCC INCHI: InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h17-18,25,28H,5-16,19-24H2,1-4H3/b18-17- INCHIKEY: InChIKey=XQZXYNRDCRIARQ-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C26H52NO7P RETENTIONTIME: 2.36 IONMODE: Negative Links: MassBank UT002088; Comment: PrecursorMz=580.36, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 279.32 1 281.16 11 282.34 1 375.19 1 437.06 2 479.97 1 505.97 999 506.68 3 521.21 4 548.11 6 NAME: Phosphatidylcholine lyso 18 PRECURSORMZ: 578.35 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: P([O-1])(=O)(OCC[N+1](C)(C)C)OCC(CO)OC(=O)CCC=CCC=CCCCCCCCCCC INCHI: InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h14-15,17-18,25,28H,5-13,16,19-24H2,1-4H3/b15-14-,18-17- INCHIKEY: InChIKey=XQZXYNRDCRIARQ-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C26H50NO7P RETENTIONTIME: 1.95 IONMODE: Negative Links: MassBank UT002089; Comment: PrecursorMz=578.35, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 279.34 39 281.44 20 316.26 13 401.96 8 439.11 29 442.41 26 504.12 999 519.33 18 527.9 99 NAME: Phosphatidylcholine lyso 20 PRECURSORMZ: 610.41 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C)=O)CCCCCCCCCCCCCCCCCC INCHI: InChI=1S/C28H58NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h27,30H,5-26H2,1-4H3 INCHIKEY: InChIKey=XQZXYNRDCRIARQ-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C28H58NO7P RETENTIONTIME: 6.09 IONMODE: Negative Links: MassBank UT002090; CAS 84020-08-6; Comment: PrecursorMz=610.41, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 3 524.99 130 536.14 999 583.56 44 NAME: Phosphatidylcholine lyso 20 PRECURSORMZ: 608.39 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C)=O)CC=CCCCCCCCCCCCCCCC INCHI: InChI=1S/C28H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h19-20,27,30H,5-18,21-26H2,1-4H3/b20-19- INCHIKEY: InChIKey=XQZXYNRDCRIARQ-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C28H56NO7P RETENTIONTIME: 3.5 IONMODE: Negative Links: MassBank UT002091; Comment: PrecursorMz=608.39, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 214 10 255.09 12 282.97 5 309.18 7 352.09 20 409.07 8 419.27 6 508.33 13 515.09 9 520.85 31 522 21 525.69 12 534.11 999 549.01 25 551.88 9 564.29 34 576.33 14 NAME: Phosphatidylcholine lyso 20 PRECURSORMZ: 602.35 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C)=O)CC=CCC=CCC=CCC=CCCCCCC INCHI: InChI=1S/C28H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h10-11,13-14,16-17,19-20,27,30H,5-9,12,15,18,21-26H2,1-4H3/b11-10-,14-13-,17-16-,20-19- INCHIKEY: InChIKey=XQZXYNRDCRIARQ-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C28H50NO7P RETENTIONTIME: 1.87 IONMODE: Negative Links: MassBank UT002092; Comment: PrecursorMz=602.35, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 303.18 12 504.05 9 527.47 70 528.09 999 541.63 9 542.9 6 551.94 19 603.19 4 NAME: Phosphatidylcholine lyso 22 PRECURSORMZ: 626.35 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CC[N+1](C)(C)C)P(OCC(OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)CO)([O-1])=O INCHI: InChI=1S/C30H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)38-29(27-32)28-37-39(34,35)36-26-25-31(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22,29,32H,5,8,11,14,17,20,23-28H2,1-4H3/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21- INCHIKEY: InChIKey=XQZXYNRDCRIARQ-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C30H50NO7P RETENTIONTIME: 1.8 IONMODE: Negative Links: MassBank UT002093; CAS 125572-29-4; Comment: PrecursorMz=626.35, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 200.98 4 298.02 3 327.26 8 342.42 7 343.37 2 385.27 5 439.03 3 484.66 7 494.17 4 496.23 2 526.13 3 551.96 999 552.66 8 566.31 9 567.07 6 620.2 2 NAME: Phosphatidylethanolamine 14 PRECURSORMZ: 734.48 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C=CCC=CCC)C=CCC=CCC=CCC=CCCC(OC(COC(=O)CCCCCCCCCCCCC)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C41H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22,24,28,30,39H,3-4,6,8-10,12,14-15,18,21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b7-5-,13-11-,17-16-,20-19-,24-22-,30-28- INCHIKEY: InChIKey=XQZXYNRDCRIARQ-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C41H70NO8P RETENTIONTIME: 11.52 IONMODE: Negative Links: MassBank UT002094; Comment: PrecursorMz=734.48, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 227.19 476 228.48 107 283.07 410 284.26 121 327.16 999 328.2 133 424.01 464 523.99 142 528.53 43 635.48 142 660.06 101 NAME: Phosphatidylethanolamine 15 PRECURSORMZ: 748.49 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OP(=O)(OCCN)OCC(COC(CCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C42H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,29,31,40H,3-4,6,8-10,12,14-16,19,22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/b7-5-,13-11-,18-17-,21-20-,25-23-,31-29- INCHIKEY: InChIKey=DGAIEPBNLOQYER-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C42H72NO8P RETENTIONTIME: 14.36 IONMODE: Negative Links: MassBank UT002095; Comment: PrecursorMz=748.49, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 241.2 945 283.13 332 284.21 97 327.28 999 439.11 273 542.58 87 543.59 87 680.08 106 703.84 192 716.32 97 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 690.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCC(=O)OCC(COP(OCCN)(O)=O)OC(CCCCCCCCCCCCCCC)=O)CCCCCCCCCCC INCHI: InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42) INCHIKEY: InChIKey=DGAIEPBNLOQYER-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C37H74NO8P RETENTIONTIME: 28.36 IONMODE: Negative Links: MassBank UT002096; CAS 5681-36-7; Comment: PrecursorMz=690.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 195.9 10 255.09 999 256.22 78 356.19 7 452.12 129 568.32 11 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 688.49 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(C(COC(CCCCCCCCCCCCCCC)=O)COP(OCCN)(O)=O)C(CCC=CCCCCCCCCCCC)=O INCHI: InChI=1S/C37H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h24,26,35H,3-23,25,27-34,38H2,1-2H3,(H,41,42)/b26-24- INCHIKEY: InChIKey=DGAIEPBNLOQYER-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C37H72NO8P RETENTIONTIME: 19.55 IONMODE: Negative Links: MassBank UT002097; Comment: PrecursorMz=688.49, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 227.17 20 253.09 999 255.01 799 255.94 7 281.04 131 358.8 3 424.32 3 432.17 9 434.23 21 450.12 82 452.14 154 453.04 10 478.19 3 578.82 7 580.74 8 614.32 4 627.74 3 643.94 4 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 716.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC=CCCC(=O)OC(COC(CCCCCCCCCCCCCCC)=O)COP(OCCN)(O)=O)CCCC INCHI: InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h26,28,37H,3-25,27,29-36,40H2,1-2H3,(H,43,44)/b28-26- INCHIKEY: InChIKey=DGAIEPBNLOQYER-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C39H76NO8P RETENTIONTIME: 26.78 IONMODE: Negative Links: MassBank UT002098; Comment: PrecursorMz=716.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 255.03 405 255.85 8 262.88 2 281.09 999 282.03 18 391.04 2 417.26 1 434.12 8 450.9 2 452.13 104 453.06 1 460.17 9 477.94 31 478.63 7 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 714.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(OP(OCCN)(O)=O)C(OC(CCC=CCC=CCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,26,28,37H,3-19,21,23-25,27,29-36,40H2,1-2H3,(H,43,44)/b22-20-,28-26- INCHIKEY: InChIKey=DGAIEPBNLOQYER-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C39H74NO8P RETENTIONTIME: 20.69 IONMODE: Negative Links: MassBank UT002099; Comment: PrecursorMz=714.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 254.99 709 256.18 66 279.08 999 280.21 169 307.1 9 447.14 79 448.11 42 451.97 119 453.16 29 476.13 93 476.98 32 477.8 34 541.13 13 625.12 47 643.33 115 644.35 26 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 740.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC)=CCC=CCC=CCCC(OC(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h18-19,22,24,28,30,39H,3-17,20-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b19-18-,24-22-,30-28- INCHIKEY: InChIKey=DGAIEPBNLOQYER-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C41H76NO8P RETENTIONTIME: 22.26 IONMODE: Negative Links: MassBank UT002100; Comment: PrecursorMz=740.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 255.1 300 256.16 18 279.12 28 281.26 57 287.29 6 303.14 15 305.13 999 306.17 203 315.78 11 433.97 4 451.93 121 453.14 31 484.01 16 501.97 28 502.91 5 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 738.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,28,30,39H,3-12,14,16-17,20-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b15-13-,19-18-,24-22-,30-28- INCHIKEY: InChIKey=DGAIEPBNLOQYER-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C41H74NO8P RETENTIONTIME: 19.3 IONMODE: Negative Links: MassBank UT002101; Comment: PrecursorMz=738.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 27 213.84 1 216.7 1 217.54 1 230.91 1 232.96 1 236.79 1 255.08 372 256.24 20 259.14 100 260.35 3 267.11 1 285.13 4 286.3 1 301.13 2 303.05 999 304.17 35 378.34 3 391.01 2 426.02 1 434.11 19 438.9 1 449.02 1 452.08 215 453.25 7 482.16 9 499.96 16 501.23 1 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 736.49 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC)CCCCCC(OCC(OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C41H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h7,9,13,15,18-19,22,24,28,30,39H,3-6,8,10-12,14,16-17,20-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b9-7-,15-13-,19-18-,24-22-,30-28- INCHIKEY: InChIKey=DGAIEPBNLOQYER-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C41H72NO8P RETENTIONTIME: 15.23 IONMODE: Negative Links: MassBank UT002102; Comment: PrecursorMz=736.49, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 255.1 334 257.2 111 258.15 108 300.99 999 302.09 135 434.22 39 452.07 306 453.22 20 552.09 16 616.61 17 633.82 50 647.58 9 653.72 63 660.88 47 692.61 23 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 766.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OP(=O)(OCCN)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCCCCCCCC INCHI: InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h17-18,20-21,24,26,30,32,41H,3-16,19,22-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b18-17-,21-20-,26-24-,32-30- INCHIKEY: InChIKey=DGAIEPBNLOQYER-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C43H78NO8P RETENTIONTIME: 24.18 IONMODE: Negative Links: MassBank UT002103; Comment: PrecursorMz=766.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 38 233.03 2 233.91 2 235.24 1 255.09 260 256.14 23 256.87 1 259.45 1 261.09 2 281.08 9 287.06 30 288.28 3 303.44 1 305.2 23 306.05 3 311.45 1 313.3 2 314.61 1 329.22 3 331.14 999 332.2 90 390.95 2 434.22 14 435.35 2 452.06 147 452.97 19 477.98 7 484.17 1 485.2 1 502.24 1 509.3 3 510.13 11 511.27 1 528.04 17 529.06 2 678.34 1 705.05 2 706.17 1 765.87 2 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 764.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OP(=O)(OCCN)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC INCHI: InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,24,26,30,32,41H,3-10,12,14-16,19,22-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b13-11-,18-17-,21-20-,26-24-,32-30- INCHIKEY: InChIKey=DGAIEPBNLOQYER-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C43H76NO8P RETENTIONTIME: 19.6 IONMODE: Negative Links: MassBank UT002104; CAS 202647-85-6; Comment: PrecursorMz=764.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 46 227.32 2 231.04 7 251.19 3 255.1 273 256.18 17 257.53 2 259.13 19 260.26 2 281.17 99 282.13 7 283.19 6 285.13 67 286.03 2 303.06 269 304.13 19 311 1 311.81 2 327.11 8 329.04 758 330.22 71 363.34 2 375.29 1 391.93 1 434.13 7 436.02 56 436.85 10 452.13 132 453.27 16 454.26 1 460.19 6 478.1 64 478.86 1 481.9 1 500.18 2 501.87 2 508.42 2 525.15 4 526.07 16 527.08 5 588.44 1 634.42 1 685.88 2 690.25 999 705.23 4 714.05 3 724.96 2 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 762.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OP(=O)(OCCN)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,41H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30- INCHIKEY: InChIKey=DGAIEPBNLOQYER-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C43H74NO8P RETENTIONTIME: 17.62 IONMODE: Negative Links: MassBank UT002105; CAS 202647-79-8; Comment: PrecursorMz=762.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 29 229.08 30 230.19 2 238.74 2 249.05 32 255.07 680 256.17 54 257.17 2 266.66 2 270.85 2 273.25 3 283.12 627 284.12 42 309.13 7 327.05 999 328.05 129 378.32 2 383.32 4 390.5 4 434.18 25 437.4 2 452.06 515 453.2 23 464.22 3 505.19 5 506.24 16 506.89 1 524.05 45 525.11 9 762.15 1 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 774.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP(OCCN)(O)=O)(COC(CCCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC=C INCHI: InChI=1S/C44H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h3,7,9,13,15,18-19,21-22,25,27,31,33,42H,1,4-6,8,10-12,14,16-17,20,23-24,26,28-30,32,34-41,45H2,2H3,(H,48,49)/b9-7-,15-13-,19-18-,22-21-,27-25-,33-31- INCHIKEY: InChIKey=DGAIEPBNLOQYER-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C44H74NO8P RETENTIONTIME: 14.38 IONMODE: Negative Links: MassBank UT002106; Comment: PrecursorMz=774.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 246.8 115 255.02 659 256.03 60 281.01 999 303.05 89 325.15 337 326.18 135 433.98 194 452.1 377 496.2 55 521.86 77 531.74 83 572.85 109 677.55 227 678.46 189 686.36 128 700.38 202 701.28 172 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 714.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC=CCCC(=O)OC(COP(OCCN)(O)=O)COC(=O)CCC=CCCCCCCCCCCC)CCCC INCHI: InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h25-28,37H,3-24,29-36,40H2,1-2H3,(H,43,44)/b27-25-,28-26- INCHIKEY: InChIKey=DGAIEPBNLOQYER-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C39H74NO8P RETENTIONTIME: 19.14 IONMODE: Negative Links: MassBank UT002107; Comment: PrecursorMz=714.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 253.06 602 254.11 105 255.34 5 281.11 999 282.15 99 300.57 7 415.33 11 450.03 196 451.11 19 460.94 32 477.95 50 478.63 15 654.79 13 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 736.49 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(CCC=CCCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C41H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,27-30,39H,3-12,14,16-17,20-21,23,25-26,31-38,42H2,1-2H3,(H,45,46)/b15-13-,19-18-,24-22-,29-27-,30-28- INCHIKEY: InChIKey=RZVAJINKPMORJF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H72NO8P RETENTIONTIME: 12.61 IONMODE: Negative Links: MassBank UT002108; Comment: PrecursorMz=736.49, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 253.03 541 254.26 41 259.23 140 281.33 33 303.05 999 304.1 182 325.06 29 450.1 147 451.19 67 500.19 50 662.16 88 717.91 15 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 760.49 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CCN)P(O)(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COC(CCC=CCCCCCCCCCCC)=O INCHI: InChI=1S/C43H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,29-32,41H,3-4,6,8-10,12,14-16,19,22-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-,21-20-,26-24-,31-29-,32-30- INCHIKEY: InChIKey=RZVAJINKPMORJF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H72NO8P RETENTIONTIME: 11.23 IONMODE: Negative Links: MassBank UT002109; Comment: PrecursorMz=760.49, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 253.15 887 254.34 166 283.2 495 283.88 140 326.62 190 327.25 999 435.18 110 449.69 95 450.41 147 451.45 48 496.66 131 524.17 192 583.52 160 NAME: Phosphatidylethanolamine 17 PRECURSORMZ: 730.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCC)CCC(OCC(OC(CCC=CCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C40H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,38H,3-26,28,30-37,41H2,1-2H3,(H,44,45)/b29-27- INCHIKEY: InChIKey=RZVAJINKPMORJF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C40H78NO8P RETENTIONTIME: 31.21 IONMODE: Negative Links: MassBank UT002110; Comment: PrecursorMz=730.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 255.09 17 269.09 282 269.96 17 281.11 999 282.11 279 283.18 85 295.15 13 309.41 14 319.87 8 446.08 8 447.18 22 460.12 3 464.07 8 465.2 29 466.22 113 580.83 7 686.85 21 710.56 10 NAME: Phosphatidylethanolamine 17 PRECURSORMZ: 752.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OP(=O)(OCCN)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC INCHI: InChI=1S/C42H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,29,31,40H,3-12,14,16-18,21-22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/b15-13-,20-19-,25-23-,31-29- INCHIKEY: InChIKey=RZVAJINKPMORJF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H76NO8P RETENTIONTIME: 22.91 IONMODE: Negative Links: MassBank UT002111; Comment: PrecursorMz=752.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 258.94 26 260.03 4 269.06 327 270.27 7 303.09 999 304.19 206 304.86 19 329.35 23 331.26 6 448.21 8 465.4 38 466.11 100 467.14 54 500.77 6 598.4 31 677.7 10 720.41 6 NAME: Phosphatidylethanolamine 17 PRECURSORMZ: 776.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COP(OCCN)(O)=O)COC(CCCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C44H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25,27,31,33,42H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-30,32,34-41,45H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,22-21-,27-25-,33-31- INCHIKEY: InChIKey=RZVAJINKPMORJF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H76NO8P RETENTIONTIME: 20.98 IONMODE: Negative Links: MassBank UT002112; Comment: PrecursorMz=776.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 29 229.37 16 248.98 10 269.1 610 269.94 86 282.49 40 283.13 379 284.23 245 309.41 15 327.02 999 328.11 438 329.17 22 331.01 60 332.15 92 333.24 15 382.66 15 404.02 10 444.21 17 448.45 12 461.22 34 463.41 26 464.25 207 465.25 389 466.21 606 467.07 135 513.39 15 524.13 68 539.81 19 597.37 15 695.34 15 NAME: Phosphatidylethanolamine 17 PRECURSORMZ: 750.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CCN)P(O)(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)COC(CCC=CCCCCCCCCCCCC)=O INCHI: InChI=1S/C42H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,28-31,40H,3-12,14,16-18,21-22,24,26-27,32-39,43H2,1-2H3,(H,46,47)/b15-13-,20-19-,25-23-,30-28-,31-29- INCHIKEY: InChIKey=RZVAJINKPMORJF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H74NO8P RETENTIONTIME: 15.46 IONMODE: Negative Links: MassBank UT002113; Comment: PrecursorMz=750.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 259.31 125 267.13 646 303.06 999 304.17 92 396.95 87 494.15 96 642.98 52 668.25 97 690.47 45 693.12 79 705.77 66 751 41 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 718.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCC)CCCC(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(OCCN)(O)=O)=O INCHI: InChI=1S/C39H78NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h37H,3-36,40H2,1-2H3,(H,43,44) INCHIKEY: InChIKey=RZVAJINKPMORJF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C39H78NO8P RETENTIONTIME: 37.45 IONMODE: Negative Links: MassBank UT002114; CAS 45321-50-4; Comment: PrecursorMz=718.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 255.07 999 256.09 194 281.19 21 281.81 25 283.16 604 284.06 39 297.37 40 393.09 6 423.53 7 434.32 26 452.04 10 461.79 18 480.07 121 481.31 23 549.89 11 554.68 11 625.78 23 635.52 124 687.96 47 701.2 15 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 744.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCC)CCC(OCC(OC(CCC=CCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,39H,3-27,29,31-38,42H2,1-2H3,(H,45,46)/b30-28- INCHIKEY: InChIKey=RZVAJINKPMORJF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H80NO8P RETENTIONTIME: 35.19 IONMODE: Negative Links: MassBank UT002115; Comment: PrecursorMz=744.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 255.15 6 256.24 1 281.06 999 282.06 143 283.14 404 284.11 37 309.09 47 310.23 5 333.26 2 417.31 1 419.45 2 452.2 2 459.9 18 462.01 18 463.07 1 478.23 9 480.08 117 481.14 13 680.65 23 723.72 5 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 742.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCC)CCC(OCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,39H,3-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b24-22-,30-28- INCHIKEY: InChIKey=RZVAJINKPMORJF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H78NO8P RETENTIONTIME: 28.88 IONMODE: Negative Links: MassBank UT002116; Comment: PrecursorMz=742.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 255.06 39 279.03 999 280.06 174 281.17 180 283.16 448 283.95 46 307.36 47 452.87 10 458.07 27 461.04 10 462.25 16 476.02 44 479.11 10 479.93 119 481.4 10 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 770.57 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCCCCCCCCC(OCC(COP(O)(=O)OCCN)OC(=O)CCC=CCC=CCCCCCCCCCCCC)=O INCHI: InChI=1S/C43H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h24,26,30,32,41H,3-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b26-24-,32-30- INCHIKEY: InChIKey=RZVAJINKPMORJF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H82NO8P RETENTIONTIME: 36.4 IONMODE: Negative Links: MassBank UT002117; Comment: PrecursorMz=770.57, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 256.23 5 261.1 9 283.1 261 284.35 37 293.88 14 307.21 999 308.28 72 309.19 29 480.11 128 486.27 42 504.02 25 564.22 12 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 768.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCCCCCCCCC(OCC(COP(O)(=O)OCCN)OC(=O)CCC=CCC=CCC=CCCCCCCCCC)=O INCHI: InChI=1S/C43H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,30,32,41H,3-18,21-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b20-19-,26-24-,32-30- INCHIKEY: InChIKey=RZVAJINKPMORJF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H80NO8P RETENTIONTIME: 30.45 IONMODE: Negative Links: MassBank UT002118; Comment: PrecursorMz=768.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 28 254.98 3 260 6 261.2 7 283.23 423 284.3 40 303.16 11 305.11 999 306.14 201 307.21 21 309.57 2 332.96 13 334.22 8 401.41 4 442.38 10 452.26 4 462.15 8 480.14 218 481.11 19 482.08 3 484.28 6 501.93 23 512.33 4 681.35 15 700.19 13 701.34 23 715.97 3 718.37 7 719.11 4 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 766.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCCCCCCCCC(OCC(COP(O)(=O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)=O INCHI: InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,41H,3-12,14,16-18,21-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b15-13-,20-19-,26-24-,32-30- INCHIKEY: InChIKey=RZVAJINKPMORJF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H78NO8P RETENTIONTIME: 27.34 IONMODE: Negative Links: MassBank UT002119; Comment: PrecursorMz=766.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 259.13 88 260.24 10 267.08 3 283.11 502 284.15 28 284.99 2 300.89 1 303.06 999 304.08 74 320.32 1 462.17 15 463.27 2 480.08 282 480.96 27 482.14 11 482.87 1 499.51 3 500.2 15 500.93 4 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 800.62 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCCCCCCCCCCCCCCCCC)C(=O)OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(OCCN)(O)=O INCHI: InChI=1S/C45H88NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h32,34,43H,3-31,33,35-42,46H2,1-2H3,(H,49,50)/b34-32- INCHIKEY: InChIKey=RZVAJINKPMORJF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H88NO8P RETENTIONTIME: 45.87 IONMODE: Negative Links: MassBank UT002120; Comment: PrecursorMz=800.62, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 27 283.19 142 284.02 16 284.74 15 309.12 111 311.18 40 337.19 999 338.24 141 365.18 24 480.06 62 481.03 25 507.9 14 533.76 9 534.83 18 620.06 8 620.73 30 635.74 11 636.37 7 707.28 8 714.44 9 717.25 13 717.87 10 718.66 19 739.88 22 746.84 13 756.84 5 781.41 10 784.7 13 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 796.58 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP(OCCN)(O)=O)(COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCCCCCCCCCCC INCHI: InChI=1S/C45H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h21-22,26,28,32,34,43H,3-20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b22-21-,28-26-,34-32- INCHIKEY: InChIKey=RZVAJINKPMORJF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H84NO8P RETENTIONTIME: 38.57 IONMODE: Negative Links: MassBank UT002121; Comment: PrecursorMz=796.58, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 233.28 10 266.32 29 279.98 11 283.15 299 315.09 28 329.56 19 330.67 15 332.12 16 333.22 999 334.35 85 355.33 8 462.07 34 479.97 90 481.23 18 530.06 20 709.12 52 728.25 51 729.19 23 731.29 21 735.47 41 746.5 17 780.12 25 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 794.57 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP(OCCN)(O)=O)(COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCC=CCCCCCCCC INCHI: InChI=1S/C45H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,32,34,43H,3-16,18,20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b19-17-,22-21-,28-26-,34-32- INCHIKEY: InChIKey=DQWIIKBKAIPUPY-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H82NO8P RETENTIONTIME: 32.1 IONMODE: Negative Links: MassBank UT002122; Comment: PrecursorMz=794.57, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 283.14 397 284.05 73 284.77 2 287.17 42 288.35 13 313.2 10 331.06 999 332.18 204 333.35 2 462.05 18 480.13 220 481.11 25 510.54 10 528.38 9 529.21 11 671.95 4 708.25 6 711.55 5 718.59 7 719.37 11 720.44 20 730.68 66 733.95 10 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 790.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COP(OCCN)(O)=O)COC(CCCCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C45H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32- INCHIKEY: InChIKey=DQWIIKBKAIPUPY-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H78NO8P RETENTIONTIME: 25.19 IONMODE: Negative Links: MassBank UT002123; CAS 202647-82-3; Comment: PrecursorMz=790.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 21 229.03 9 230.05 4 265.22 3 267.21 1 281.25 4 283.16 999 284.15 72 309.25 5 310.53 1 327 716 328.14 92 344.23 3 419.37 3 462.08 15 479.03 2 480.11 397 481.18 36 505.84 16 507.51 2 524.07 17 525.14 3 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 742.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(OC(CCC=CCCCCCCCCCCCCC)=O)(COC(CCC=CCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN INCHI: InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,39H,3-26,31-38,42H2,1-2H3,(H,45,46)/b29-27-,30-28- INCHIKEY: InChIKey=DQWIIKBKAIPUPY-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H78NO8P RETENTIONTIME: 25.9 IONMODE: Negative Links: MassBank UT002124; Comment: PrecursorMz=742.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 253.21 3 281.03 999 282.1 80 300.52 1 309.48 1 416.93 1 460.1 12 461.11 1 478.05 96 479.06 6 506.15 1 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 770.57 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCCC(=O)OC(COC(CCC=CCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)CCCCCCCCCCCCC INCHI: InChI=1S/C43H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h29-32,41H,3-28,33-40,44H2,1-2H3,(H,47,48)/b31-29-,32-30- INCHIKEY: InChIKey=DQWIIKBKAIPUPY-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H82NO8P RETENTIONTIME: 32.58 IONMODE: Negative Links: MassBank UT002125; Comment: PrecursorMz=770.57, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 260.95 6 281.08 315 282.23 67 283.28 3 309.17 999 310.21 187 323.23 7 432.11 2 460.3 9 478.13 94 479.17 27 488.15 36 488.81 4 506.08 13 683.02 18 690.76 8 727.22 3 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 764.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CCN)P(O)(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)COC(CCC=CCCCCCCCCCCCCC)=O INCHI: InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,29-32,41H,3-12,14,16-18,21-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b15-13-,20-19-,26-24-,31-29-,32-30- INCHIKEY: InChIKey=DQWIIKBKAIPUPY-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H76NO8P RETENTIONTIME: 18.71 IONMODE: Negative Links: MassBank UT002126; Comment: PrecursorMz=764.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 21 259.14 70 260.18 5 275.28 2 281.15 498 282.19 32 284.31 1 285.29 1 303.07 999 304.18 46 328.48 6 329.36 2 362.53 1 417.16 1 460.21 9 461.11 1 478.04 277 478.97 17 482.16 7 499.18 3 499.95 20 501.19 2 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 762.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CCN)P(O)(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCCC)COC(CCC=CCCCCCCCCCCCCC)=O INCHI: InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,24,26,29-32,41H,3-6,8,10-12,14,16-18,21-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b9-7-,15-13-,20-19-,26-24-,31-29-,32-30- INCHIKEY: InChIKey=DQWIIKBKAIPUPY-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H74NO8P RETENTIONTIME: 14.59 IONMODE: Negative Links: MassBank UT002127; Comment: PrecursorMz=762.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 256.03 39 257.1 156 279.11 155 280.51 100 281.27 634 282.26 38 300.99 999 302.03 108 303.17 41 363.67 15 398.96 25 476.09 132 478.09 257 479.34 25 498.2 70 515.7 23 585.6 19 678.91 51 687.65 49 688.27 35 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 788.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(OC(COC(CCC=CCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C45H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31-34,43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32- INCHIKEY: InChIKey=DQWIIKBKAIPUPY-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H76NO8P RETENTIONTIME: 16.81 IONMODE: Negative Links: MassBank UT002129; Comment: PrecursorMz=788.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 25 228.85 17 230.22 3 230.98 5 249.15 12 267.22 2 271.05 4 281.09 764 282.5 139 283.18 442 284.24 49 299.87 2 303.09 4 308.96 6 310.04 3 327.01 999 328.06 57 460.06 30 463.12 1 478.02 505 479.2 25 506.05 12 507.2 1 523.94 44 525.02 4 714.26 8 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 738.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCC=CCCC(=O)OCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(O)(=O)OCCN)CCCCCCCC INCHI: InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21-24,27-30,39H,3-20,25-26,31-38,42H2,1-2H3,(H,45,46)/b23-21-,24-22-,29-27-,30-28- INCHIKEY: InChIKey=DQWIIKBKAIPUPY-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H74NO8P RETENTIONTIME: 14.92 IONMODE: Negative Links: MassBank UT002130; Comment: PrecursorMz=738.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 255.46 53 279.19 999 280.11 245 305.25 44 416.2 39 458.29 13 475.98 199 532.42 63 630.71 36 675.11 16 718.26 31 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 762.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCC=CCC=CCCC(OCC(COP(OCCN)(O)=O)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)=O INCHI: InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,23-26,29-32,41H,3-12,14,16-18,21-22,27-28,33-40,44H2,1-2H3,(H,47,48)/b15-13-,20-19-,25-23-,26-24-,31-29-,32-30- INCHIKEY: InChIKey=DQWIIKBKAIPUPY-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H74NO8P RETENTIONTIME: 13.96 IONMODE: Negative Links: MassBank UT002131; Comment: PrecursorMz=762.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 258.81 22 260.1 28 279.14 206 280.17 72 303.09 999 304.14 89 420.93 25 458.2 7 476.01 232 477.06 21 500.33 14 525.49 13 652.26 29 679.34 16 688.16 21 688.86 12 717.88 34 743.31 8 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 786.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COP(O)(=O)OCCN)COC(CCC=CCC=CCCCCCCCCCC)=O INCHI: InChI=1S/C45H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25-28,31-34,43H,3-4,6,8-10,12,14-16,18,20,23-24,29-30,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,27-25-,28-26-,33-31-,34-32- INCHIKEY: InChIKey=DQWIIKBKAIPUPY-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H74NO8P RETENTIONTIME: 12.57 IONMODE: Negative Links: MassBank UT002132; Comment: PrecursorMz=786.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 25 229.05 59 249.2 50 259.1 106 279.05 729 280.19 247 283.01 536 284.03 91 303.04 675 304.16 119 327.1 999 328.19 223 422.78 20 462.31 67 476 576 476.96 84 500.03 24 501.04 33 502.34 24 524.2 174 580.72 14 609.29 25 687.74 62 700.14 20 703.08 50 726.38 61 NAME: Phosphatidylethanolamine 19 PRECURSORMZ: 804.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCC)CCCCCC(OCC(COP(OCCN)(O)=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)=O INCHI: InChI=1S/C46H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47)42-52-45(48)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,33,35,44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-32,34,36-43,47H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,23-22-,29-27-,35-33- INCHIKEY: InChIKey=DQWIIKBKAIPUPY-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H80NO8P RETENTIONTIME: 29.57 IONMODE: Negative Links: MassBank UT002133; Comment: PrecursorMz=804.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 283.01 328 283.76 68 297.2 999 298.32 118 304.13 90 327.06 406 328.22 153 357.46 152 358.41 42 464.03 36 476.15 35 494.31 471 523.68 19 543.72 31 725.16 48 728.83 120 730.08 766 730.79 53 768.16 36 NAME: Phosphatidylethanolamine 19 PRECURSORMZ: 802.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCCCCCCCCCCCCCC)C(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C46H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47)42-52-45(48)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,32-35,44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-31,36-43,47H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,23-22-,29-27-,34-32-,35-33- INCHIKEY: InChIKey=DQWIIKBKAIPUPY-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H78NO8P RETENTIONTIME: 19.78 IONMODE: Negative Links: MassBank UT002134; Comment: PrecursorMz=802.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 32 229.31 23 257.09 8 280.99 70 283.01 405 284.25 13 295.24 851 296.22 45 309.26 32 310.15 25 325.47 11 326.36 22 327.07 607 328.04 30 355.19 16 474.19 21 475.12 7 492.01 603 493.15 64 505.17 20 506.1 33 507.07 17 524.06 49 670.96 11 728.45 17 742.05 999 742.74 26 749.36 20 758 61 759.12 9 765.58 24 783.76 29 784.98 27 NAME: Phosphatidylethanolamine 20 PRECURSORMZ: 812.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(OC(COC(=O)CCC=CCC=CCC=CCCCCCCCCC)COP(O)(=O)OCCN)=O)CC=CCC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C47H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,27-30,33-36,45H,3-4,6,8-10,12,14-16,18,21,25-26,31-32,37-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- INCHIKEY: InChIKey=DQWIIKBKAIPUPY-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H76NO8P RETENTIONTIME: 13.23 IONMODE: Negative Links: MassBank UT002135; Comment: PrecursorMz=812.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 249.19 47 283.18 234 283.95 105 305.22 921 306.03 105 327.18 999 328.23 30 502.15 675 506.08 47 524.16 45 604.69 78 729.47 46 730.07 50 751.49 119 775.8 144 792.91 90 NAME: Phosphatidylethanolamine 20 PRECURSORMZ: 810.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCC=CCCCCCC)=CCC=CCCC(OCC(OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C47H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27-30,33-36,45H,3-4,6,8-10,12,15,18,21,25-26,31-32,37-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,16-14-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- INCHIKEY: InChIKey=DQWIIKBKAIPUPY-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H74NO8P RETENTIONTIME: 11.23 IONMODE: Negative Links: MassBank UT002136; Comment: PrecursorMz=810.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 249.29 18 259.01 36 281.35 13 283.04 471 284.43 111 303.08 999 304.2 37 327.11 861 328.09 119 331.11 24 469.02 37 482.06 174 500.07 520 501.15 120 524.06 137 525.08 61 758.04 46 759.74 44 760.37 63 766.8 38 777.74 29 790.14 12 NAME: Phosphatidylethanolamine 22 PRECURSORMZ: 800.62 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC)CCCC=CCCC(=O)OC(COC(CCCCCCCCCCCCCCCCCCCCC)=O)COP(OCCN)(O)=O INCHI: InChI=1S/C45H88NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h32,34,43H,3-31,33,35-42,46H2,1-2H3,(H,49,50)/b34-32- INCHIKEY: InChIKey=LJKAKWDUZRJNPJ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H88NO8P RETENTIONTIME: 46.94 IONMODE: Negative Links: MassBank UT002137; Comment: PrecursorMz=800.62, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 26 281.16 999 282.19 132 283.28 5 337.29 17 339.28 546 340.29 140 403.46 8 418.53 6 459.83 11 477.98 13 480.45 6 518.08 14 531.22 19 536.19 244 620.28 6 638.52 4 657.41 12 678.47 4 682.84 33 710.17 33 713.19 26 716 29 717.22 30 718.22 10 732.11 21 765.29 22 NAME: Phosphatidylethanolamine 22 PRECURSORMZ: 814.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(OC(COC(CCC=CCC=CCC=CCC=CCCCCCCCC)=O)COP(O)(=O)OCCN)=O)CC=CCC=CCC=CCC=CCCCCCC INCHI: InChI=1S/C47H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h14,16-17,19-20,22-24,27-30,33-36,45H,3-13,15,18,21,25-26,31-32,37-44,48H2,1-2H3,(H,51,52)/b16-14-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- INCHIKEY: InChIKey=LJKAKWDUZRJNPJ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H78NO8P RETENTIONTIME: 16.11 IONMODE: Negative Links: MassBank UT002138; Comment: PrecursorMz=814.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 259.1 94 286.3 28 287.94 42 303.09 999 304.22 57 313.11 26 331.21 565 332.24 116 500.07 89 501.5 15 528.12 458 529.42 14 650.68 18 739.99 699 754.36 80 NAME: Phosphatidylethanolamine 22 PRECURSORMZ: 838.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(C(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)C(COP(OCCN)(O)=O)COC(CCC=CCC=CCC=CCC=CCCCCCCCC)=O INCHI: InChI=1S/C49H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,23-26,29-32,35-38,47H,3-5,7,9-11,13,15-16,21-22,27-28,33-34,39-46,50H2,1-2H3,(H,53,54)/b8-6-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- INCHIKEY: InChIKey=LJKAKWDUZRJNPJ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C49H78NO8P RETENTIONTIME: 14.96 IONMODE: Negative Links: MassBank UT002139; Comment: PrecursorMz=838.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 26 255.21 6 257.08 7 283.21 656 284.26 26 287.02 25 308.9 5 325.38 6 327.1 999 328.15 69 331.23 856 332.24 36 416.99 9 454.37 18 467.07 3 505.67 10 506.28 4 509.97 61 510.6 3 524 86 526.5 7 528.12 740 529.28 75 739.71 4 750.2 19 764.16 526 781.25 30 NAME: Phosphatidylethanolamine 22 PRECURSORMZ: 836.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(C(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)C(COP(OCCN)(O)=O)COC(CCC=CCC=CCC=CCC=CCC=CCCCCC)=O INCHI: InChI=1S/C49H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,29-32,35-38,47H,3-5,7,9-10,15-16,21-22,27-28,33-34,39-46,50H2,1-2H3,(H,53,54)/b8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- INCHIKEY: InChIKey=LJKAKWDUZRJNPJ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C49H76NO8P RETENTIONTIME: 11.2 IONMODE: Negative Links: MassBank UT002140; CAS 87879-48-9; Comment: PrecursorMz=836.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 283.09 887 285.33 185 286.43 29 291.08 52 327.12 998 327.81 55 329.05 643 330.31 165 472.53 31 480.1 52 505.83 43 508.42 29 522.06 112 524.01 98 525.91 614 526.95 56 571 45 670.99 97 761.25 42 762.3 999 784.12 52 805.68 107 NAME: Phosphatidylethanolamine 22 PRECURSORMZ: 834.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(C(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)C(COP(OCCN)(O)=O)COC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O INCHI: InChI=1S/C49H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,47H,3-4,9-10,15-16,21-22,27-28,33-34,39-46,50H2,1-2H3,(H,53,54)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- INCHIKEY: InChIKey=LJKAKWDUZRJNPJ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C49H74NO8P RETENTIONTIME: 10.03 IONMODE: Negative Links: MassBank UT002141; CAS 87879-53-6; Comment: PrecursorMz=834.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 249.18 16 257.35 7 283.11 416 284.23 28 309.17 7 327.03 999 327.98 78 506.2 30 523.99 660 525.12 75 752.56 9 759.71 29 760.38 69 784.09 14 797.22 11 832.03 10 NAME: Phosphatidylethanolamine 22 PRECURSORMZ: 862.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(COC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCCCC)=O)OP(O)(=O)OCCN INCHI: InChI=1S/C51H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-51(54)60-49(48-59-61(55,56)58-46-45-52)47-57-50(53)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h6,8-9,11-12,14-15,17-18,20-21,23,25-28,31-34,37-40,49H,3-5,7,10,13,16,19,22,24,29-30,35-36,41-48,52H2,1-2H3,(H,55,56)/b8-6-,11-9-,14-12-,17-15-,20-18-,23-21-,27-25-,28-26-,33-31-,34-32-,39-37-,40-38- INCHIKEY: InChIKey=LJKAKWDUZRJNPJ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C51H78NO8P RETENTIONTIME: 12.7 IONMODE: Negative Links: MassBank UT002142; Comment: PrecursorMz=862.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 249.21 60 283.24 505 311.02 111 327.13 999 327.98 64 337.21 40 340.87 75 354.87 661 355.58 97 491.04 53 537.33 54 552 856 620.94 52 735.87 108 775.39 31 788.11 167 801.86 83 804.33 119 845.18 45 NAME: Phosphatidylethanolamine 24 PRECURSORMZ: 866.57 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C=CCC=CCCC(=O)OCC(COP(O)(=O)OCCN)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)C=CCC=CCCCCCCCCCC INCHI: InChI=1S/C51H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-50(53)57-47-49(48-59-61(55,56)58-46-45-52)60-51(54)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-21,23,25-28,31-34,37-40,49H,3-5,7,9-11,13,15-17,19,22,24,29-30,35-36,41-48,52H2,1-2H3,(H,55,56)/b8-6-,14-12-,20-18-,23-21-,27-26-,28-25-,33-31-,34-32-,39-37-,40-38- INCHIKEY: InChIKey=LJKAKWDUZRJNPJ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C51H82NO8P RETENTIONTIME: 19.78 IONMODE: Negative Links: MassBank UT002143; Comment: PrecursorMz=866.57, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 283.19 462 303.18 15 327.17 999 359.17 978 505.64 34 506.33 15 523.87 76 538.25 70 556.15 544 580.06 37 611.3 10 664.21 32 791.95 119 792.57 39 808.62 15 867.03 14 NAME: Phosphatidylethanolamine alkenyl 16 PRECURSORMZ: 730.58 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCC(=O)OC(COP(O)(=O)OCCN)COC=CCCCCCCCCCCCCCC)CCCCCC INCHI: InChI=1S/C41H82NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h33,36,40H,3-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b36-33+ INCHIKEY: InChIKey=LJKAKWDUZRJNPJ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H82NO7P RETENTIONTIME: 45.83 IONMODE: Negative Links: MassBank UT002144; CAS 134490-43-0; Comment: PrecursorMz=730.58, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 24 238.99 7 283.07 35 283.99 9 311.15 999 312.2 107 403.38 7 407.08 4 415.83 2 417.2 3 418.11 42 436.17 116 437.31 25 438.65 3 565.1 2 594.89 3 600.2 5 640.81 7 648.14 14 648.77 8 669.99 4 671.96 6 694.58 16 695.33 7 731.26 6 NAME: Phosphatidylethanolamine alkenyl 16 PRECURSORMZ: 726.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=COCC(OC(CCC=CCC=CCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)CCCCCCCCCCCCCC INCHI: InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h22,24,28,30,33,36,40H,3-21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b24-22-,30-28-,36-33+ INCHIKEY: InChIKey=LJKAKWDUZRJNPJ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H78NO7P RETENTIONTIME: 31.43 IONMODE: Negative Links: MassBank UT002145; Comment: PrecursorMz=726.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 255 10 256.02 2 265.21 4 281.14 419 282.12 47 307.14 999 308.18 93 309.18 8 375.17 6 418.06 20 419.39 3 421.8 3 436.11 205 437.18 26 444.39 3 462.19 115 463.38 4 470.21 4 487.93 2 506.88 1 522.19 2 684.15 3 NAME: Phosphatidylethanolamine alkenyl 16 PRECURSORMZ: 724.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC)=CCC=CCC=CCCC(OC(COP(O)(=O)OCCN)COC=CCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h19-20,22,24,28,30,33,36,40H,3-18,21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b20-19-,24-22-,30-28-,36-33+ INCHIKEY: InChIKey=LJKAKWDUZRJNPJ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H76NO7P RETENTIONTIME: 25.71 IONMODE: Negative Links: MassBank UT002146; Comment: PrecursorMz=724.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 234.95 6 239.1 3 255.2 12 255.82 7 261.16 11 279.04 23 281.03 13 302.92 21 305.08 999 306.17 99 375.23 1 418.24 14 419.4 9 436.17 192 437.12 27 439.07 3 460.19 18 462.12 5 640.75 3 NAME: Phosphatidylethanolamine alkenyl 16 PRECURSORMZ: 722.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COP(O)(=O)OCCN)COC=CCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C41H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h13,15,19-20,22,24,28,30,33,36,40H,3-12,14,16-18,21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b15-13-,20-19-,24-22-,30-28-,36-33+ INCHIKEY: InChIKey=LJKAKWDUZRJNPJ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H74NO7P RETENTIONTIME: 22.53 IONMODE: Negative Links: MassBank UT002147; Comment: PrecursorMz=722.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 24 205.18 1 217.11 1 231.32 1 239.21 3 239.89 1 255.07 16 256.14 11 259.22 92 260.24 3 267.14 2 285.12 7 301.23 4 303.04 999 304.03 23 375.07 2 376.45 1 391.19 1 418.13 67 419.09 1 436.13 365 437.13 11 465.27 1 481.42 3 721.88 1 NAME: Phosphatidylethanolamine alkenyl 16 PRECURSORMZ: 720.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=COCC(OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O)COP(O)(=O)OCCN)CCCCCCCCCCCCCC INCHI: InChI=1S/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,22,24,28,30,33,36,40H,3-6,8,10-12,14,16-18,21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b9-7-,15-13-,20-19-,24-22-,30-28-,36-33+ INCHIKEY: InChIKey=LJKAKWDUZRJNPJ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H72NO7P RETENTIONTIME: 18.06 IONMODE: Negative Links: MassBank UT002148; Comment: PrecursorMz=720.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 255.14 31 257.09 484 258.99 29 301.15 999 302.03 302 303.16 62 303.98 23 376.27 51 418.16 65 434.37 92 436.18 761 437.21 38 640.79 69 646.08 44 720.06 83 NAME: Phosphatidylethanolamine alkenyl 16 PRECURSORMZ: 750.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCCCCCCCC INCHI: InChI=1S/C43H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h17,19,21-22,24,26,30,32,35,38,42H,3-16,18,20,23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b19-17-,22-21-,26-24-,32-30-,38-35+ INCHIKEY: InChIKey=LJKAKWDUZRJNPJ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H78NO7P RETENTIONTIME: 27.57 IONMODE: Negative Links: MassBank UT002150; Comment: PrecursorMz=750.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 29 233.18 11 234.29 1 239.2 1 245.15 1 247.08 1 259.2 1 261.16 1 274.69 1 283.38 1 287.06 39 287.72 2 305.2 11 306.38 1 313.47 1 315.2 1 329.21 3 331.09 999 332.17 59 375.21 5 417.61 3 418.21 32 419.33 5 436.13 250 437.14 12 443.81 1 462.22 2 463.16 1 463.89 1 689.8 1 NAME: Phosphatidylethanolamine alkenyl 16 PRECURSORMZ: 746.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C43H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24,26,30,32,35,38,42H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b7-5-,13-11-,19-17-,22-21-,26-24-,32-30-,38-35+ INCHIKEY: InChIKey=LJKAKWDUZRJNPJ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H74NO7P RETENTIONTIME: 20.57 IONMODE: Negative Links: MassBank UT002151; CAS 139406-72-7; Comment: PrecursorMz=746.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 25 212.5 2 228.96 16 230.15 4 239.18 4 241.19 1 249.05 4 255.11 40 281.16 91 283.15 554 284.21 29 307.05 1 309.12 10 325.26 2 327.08 999 327.96 73 375.07 8 391 19 418.18 105 419.28 15 436.1 783 437.04 78 464.99 11 483.05 14 491.11 3 505.96 3 NAME: Phosphatidylethanolamine alkenyl 16 PRECURSORMZ: 778.58 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCC)OC(CCC=CCC=CCC=CCC=CCCCCCCCCCC)=O INCHI: InChI=1S/C45H82NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h20-21,23-24,26,28,32,34,37,40,44H,3-19,22,25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b21-20-,24-23-,28-26-,34-32-,40-37+ INCHIKEY: InChIKey=NJIZUWGMNCUKGU-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H82NO7P RETENTIONTIME: 32.59 IONMODE: Negative Links: MassBank UT002152; Comment: PrecursorMz=778.58, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 230.11 11 284.26 6 289.42 6 305.23 42 305.89 10 307.03 7 331.32 17 333.11 999 334.24 137 335.39 12 358.13 5 401.08 4 444.05 35 445.16 15 462.16 150 463.31 14 465.32 4 466.58 11 605.35 12 628.67 4 664.28 7 704.31 36 718.18 4 NAME: Phosphatidylethanolamine alkenyl 17 PRECURSORMZ: 736.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC INCHI: InChI=1S/C42H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43)39-47-37-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,29,31,34,37,41H,3-12,14,16-18,21-22,24,26-28,30,32-33,35-36,38-40,43H2,1-2H3,(H,45,46)/b15-13-,20-19-,25-23-,31-29-,37-34+ INCHIKEY: InChIKey=NJIZUWGMNCUKGU-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H76NO7P RETENTIONTIME: 26.32 IONMODE: Negative Links: MassBank UT002153; Comment: PrecursorMz=736.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 258.98 141 270.11 9 281.24 12 284.91 26 303.02 999 304.22 63 349.8 17 375.14 8 432.06 33 433.45 72 450.22 336 451.31 29 637.21 11 NAME: Phosphatidylethanolamine alkenyl 17 PRECURSORMZ: 764.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCCC)OC(CCC=CCC=CCC=CCC=CCCCCCCCC)=O INCHI: InChI=1S/C44H80NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45)41-49-39-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h17,19,21-22,25,27,31,33,36,39,43H,3-16,18,20,23-24,26,28-30,32,34-35,37-38,40-42,45H2,1-2H3,(H,47,48)/b19-17-,22-21-,27-25-,33-31-,39-36+ INCHIKEY: InChIKey=NJIZUWGMNCUKGU-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H80NO7P RETENTIONTIME: 31.73 IONMODE: Negative Links: MassBank UT002154; Comment: PrecursorMz=764.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 287.27 15 331.19 999 332.15 135 432.16 67 433.06 15 437.25 5 450.19 290 451.34 72 452.48 18 639.44 14 725.84 6 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 702.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(OCC(OC(CCCCCCCCCCCCCCC)=O)COC=CCCCCCCCCCCCCCCCC)(O)=O INCHI: InChI=1S/C39H78NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40)47-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h31,34,38H,3-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b34-31+ INCHIKEY: InChIKey=NJIZUWGMNCUKGU-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C39H78NO7P RETENTIONTIME: 41.66 IONMODE: Negative Links: MassBank UT002155; CAS 134331-98-9; Comment: PrecursorMz=702.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 255.21 999 256.29 43 282.17 20 283.17 822 284.18 123 318.53 7 402.66 14 417.24 17 418.14 50 419.37 8 420.39 22 436.41 116 437.27 38 438.24 21 445.98 44 446.62 18 464.25 105 593.77 28 619.62 26 628.66 16 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 728.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC=COCC(OC(CCC=CCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)CCCCCCCCCCCCC INCHI: InChI=1S/C41H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33,36,40H,3-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b30-28-,36-33+ INCHIKEY: InChIKey=NJIZUWGMNCUKGU-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H80NO7P RETENTIONTIME: 39.49 IONMODE: Negative Links: MassBank UT002156; Comment: PrecursorMz=728.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 268.38 1 281.1 999 282.08 58 283.07 1 309.26 14 310.26 1 403.23 2 418.25 1 446.11 36 446.94 3 447.7 1 464.2 189 465.18 16 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 726.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC=COCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(O)(=O)OCCN)CCCCCCCCCCCCC INCHI: InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,33,36,40H,3-21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b24-22-,30-28-,36-33+ INCHIKEY: InChIKey=NJIZUWGMNCUKGU-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H78NO7P RETENTIONTIME: 33.04 IONMODE: Negative Links: MassBank UT002157; Comment: PrecursorMz=726.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 279 999 280.16 81 281.17 81 282.07 11 307.16 114 308.05 23 309.46 4 362.65 2 389.79 2 418.34 9 436.24 18 444.08 3 446.21 73 447.49 6 462.19 36 462.89 5 464.11 207 465.26 38 601.83 4 621.62 3 642.8 2 666.41 8 682.92 2 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 758.61 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCC(OC(COC=CCCCCCCCCCCCCCCCC)COP(OCCN)(O)=O)=O)CCCCCCCCC INCHI: InChI=1S/C43H86NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h35,38,42H,3-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b38-35+ INCHIKEY: InChIKey=NJIZUWGMNCUKGU-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H86NO7P RETENTIONTIME: 50.08 IONMODE: Negative Links: MassBank UT002158; CAS 134533-80-5; Comment: PrecursorMz=758.61, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 239.04 4 267.18 10 311.21 999 312.27 135 325.33 5 339.19 126 340.29 7 403.31 5 416.21 7 418.09 5 418.98 2 436.31 7 436.94 3 446.36 55 464.18 148 465.25 24 623.12 13 668.58 10 675.1 4 676.32 8 714.11 3 720.43 2 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 754.58 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCCCCCCCCCCCC INCHI: InChI=1S/C43H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h24,26,30,32,35,38,42H,3-23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b26-24-,32-30-,38-35+ INCHIKEY: InChIKey=NJIZUWGMNCUKGU-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H82NO7P RETENTIONTIME: 40.07 IONMODE: Negative Links: MassBank UT002159; Comment: PrecursorMz=754.58, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 283.06 8 304.59 6 305.21 5 307.16 999 308.19 151 309.26 111 334.7 4 335.39 54 336.12 7 436.57 3 443.92 30 446.09 39 447.38 6 448.19 4 462.35 29 464.14 170 465.54 27 471.18 9 637.46 12 706.93 13 717.8 31 719.19 5 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 752.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCCCCCCCCC INCHI: InChI=1S/C43H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h19,21,24,26,30,32,35,38,42H,3-18,20,22-23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b21-19-,26-24-,32-30-,38-35+ INCHIKEY: InChIKey=NJIZUWGMNCUKGU-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H80NO7P RETENTIONTIME: 34.41 IONMODE: Negative Links: MassBank UT002160; Comment: PrecursorMz=752.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 21 267.18 6 286.63 1 287.23 2 303.15 23 303.98 5 305.1 999 306.16 126 307.39 4 309.31 4 331.23 6 333.13 38 334 6 418.46 6 436.01 10 446.26 20 447.47 11 448.17 2 464.18 190 465.1 25 466.02 4 686.39 3 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 750.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC INCHI: InChI=1S/C43H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,24,26,30,32,35,38,42H,3-12,14,16-18,20,22-23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b15-13-,21-19-,26-24-,32-30-,38-35+ INCHIKEY: InChIKey=NJIZUWGMNCUKGU-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H78NO7P RETENTIONTIME: 30.57 IONMODE: Negative Links: MassBank UT002161; Comment: PrecursorMz=750.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 27 216.77 3 233 1 255.17 6 256.2 1 259.05 71 260.04 5 267.31 3 283.21 12 284.18 1 285.23 5 291.91 1 303.14 999 304.17 79 331.12 14 332.25 1 403.2 3 404.37 1 418.87 2 437.61 1 446.2 60 447.14 7 461.9 1 464.17 456 465.26 54 481.88 3 600.42 2 708.25 1 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 748.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCC INCHI: InChI=1S/C43H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h7,9,13,15,19,21,24,26,30,32,35,38,42H,3-6,8,10-12,14,16-18,20,22-23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b9-7-,15-13-,21-19-,26-24-,32-30-,38-35+ INCHIKEY: InChIKey=NJIZUWGMNCUKGU-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H76NO7P RETENTIONTIME: 26.02 IONMODE: Negative Links: MassBank UT002162; Comment: PrecursorMz=748.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 21 257.1 454 281.29 23 283.04 100 284.37 31 301.08 999 302.04 202 303.18 72 328.11 11 330.02 36 398.6 50 418.82 57 437.26 47 437.99 14 445.04 19 446.04 111 462.27 17 464.21 649 465.14 76 705.58 31 714.59 26 716.88 19 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 784.62 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCC)CCCCC=COCC(COP(OCCN)(O)=O)OC(CCC=CCCCCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C45H88NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h32,34,37,40,44H,3-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b34-32-,40-37+ INCHIKEY: InChIKey=NJIZUWGMNCUKGU-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H88NO7P RETENTIONTIME: 47.05 IONMODE: Negative Links: MassBank UT002163; Comment: PrecursorMz=784.62, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 30 256.11 3 264.34 5 281.31 2 282.14 3 283.13 2 337.11 999 338.2 195 351.48 3 352.3 4 365.2 240 366.18 40 391.06 2 417.99 5 436.24 15 446.19 23 449.13 5 464.22 185 465.17 23 531.06 1 546.63 3 559.32 3 619.62 2 620.52 3 674.81 3 694.43 3 701.57 10 702.23 4 720.66 3 727.46 2 741.61 2 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 780.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCC)CCCCC=COCC(COP(OCCN)(O)=O)OC(CCC=CCC=CCC=CCCCCCCCCCCC)=O INCHI: InChI=1S/C45H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h22-23,26,28,32,34,37,40,44H,3-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b23-22-,28-26-,34-32-,40-37+ INCHIKEY: InChIKey=NJIZUWGMNCUKGU-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H84NO7P RETENTIONTIME: 41.11 IONMODE: Negative Links: MassBank UT002164; Comment: PrecursorMz=780.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 268.56 12 289.5 17 303.91 36 331.05 75 333.1 999 334.16 149 337.19 23 361.18 31 403.21 19 418.63 8 446.12 40 462.45 22 464.22 210 464.88 21 493.12 33 720.55 17 728.84 15 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 778.58 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCC)CCCCC=COCC(COP(OCCN)(O)=O)OC(CCC=CCC=CCC=CCC=CCCCCCCCC)=O INCHI: InChI=1S/C45H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19,22-23,26,28,32,34,37,40,44H,3-16,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b19-17-,23-22-,28-26-,34-32-,40-37+ INCHIKEY: InChIKey=NJIZUWGMNCUKGU-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H82NO7P RETENTIONTIME: 36.39 IONMODE: Negative Links: MassBank UT002165; Comment: PrecursorMz=778.58, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 24 233.11 6 234.08 2 257.22 1 267.04 7 285.2 1 286.51 2 287.16 38 288.17 7 295.33 1 309.04 1 313.13 5 314.25 3 329.18 3 331.14 999 332.2 145 403.13 6 404.36 1 446.2 65 447.3 10 464.2 294 465.19 32 466.01 1 509.86 1 688.92 1 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 774.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCC)CCCCC=COCC(COP(OCCN)(O)=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O INCHI: InChI=1S/C45H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,37,40,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32-,40-37+ INCHIKEY: InChIKey=KXNXWINFSDKMHD-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H78NO7P RETENTIONTIME: 28.88 IONMODE: Negative Links: MassBank UT002166; CAS 139367-62-7; Comment: PrecursorMz=774.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 226.95 2 229.09 36 240.98 4 249.08 23 250.39 2 257.11 1 267.12 9 268.97 3 281.25 6 283.06 553 284.2 49 309.17 4 310.19 1 327.06 999 328.09 71 403.07 12 418.77 1 446.19 132 447.12 14 464.14 876 465.26 90 493.39 1 506.18 2 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 806.6 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCCC)C=COCC(OC(=O)CCC=CCC=CCC=CCC=CCCCCCCCCCC)COP(OCCN)(O)=O INCHI: InChI=1S/C47H86NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h21-22,24-25,28,30,34,36,39,42,46H,3-20,23,26-27,29,31-33,35,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b22-21-,25-24-,30-28-,36-34-,42-39+ INCHIKEY: InChIKey=KXNXWINFSDKMHD-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H86NO7P RETENTIONTIME: 42.22 IONMODE: Negative Links: MassBank UT002167; Comment: PrecursorMz=806.6, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 275.48 9 310.86 4 315.05 9 356.96 5 359.14 999 360.27 143 366.09 9 445.93 26 447.28 24 457.35 14 458.23 7 464.24 208 465.15 17 505.62 6 540.29 9 667.09 4 732.09 181 746.38 5 747.11 6 773.64 7 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 804.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCCC)C=COCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCCCC)COP(OCCN)(O)=O INCHI: InChI=1S/C47H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h15,17,21-22,24-25,28,30,34,36,39,42,46H,3-14,16,18-20,23,26-27,29,31-33,35,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b17-15-,22-21-,25-24-,30-28-,36-34-,42-39+ INCHIKEY: InChIKey=KXNXWINFSDKMHD-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H84NO7P RETENTIONTIME: 38.34 IONMODE: Negative Links: MassBank UT002168; Comment: PrecursorMz=804.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 32 259.12 31 260.04 7 267.25 5 278.99 6 283.09 21 284.04 34 285.14 4 313.27 152 314.17 18 326.96 64 327.98 78 355.03 5 357.03 999 358.13 207 403.07 19 446.24 59 464.25 386 465.28 98 477.38 8 481.2 12 492.17 37 493.04 87 494.17 5 512.31 12 702.4 8 728.22 11 729.55 12 730.39 10 744.24 11 746.4 10 766.28 8 787.9 5 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 802.58 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCCC)C=COCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCCCC)COP(OCCN)(O)=O INCHI: InChI=1S/C47H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h9,11,15,17,21-22,24-25,28,30,34,36,39,42,46H,3-8,10,12-14,16,18-20,23,26-27,29,31-33,35,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b11-9-,17-15-,22-21-,25-24-,30-28-,36-34-,42-39+ INCHIKEY: InChIKey=KXNXWINFSDKMHD-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H82NO7P RETENTIONTIME: 33.39 IONMODE: Negative Links: MassBank UT002169; Comment: PrecursorMz=802.58, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 26 233.34 6 254.95 9 257.16 24 268.16 6 270.2 6 281.32 3 311.15 180 312.21 19 355.06 999 356.09 183 403.98 11 446.28 72 464.14 427 465.11 120 533.99 7 536.61 7 553.9 4 701.91 6 714.73 6 725.68 6 728.61 8 729.83 11 730.47 3 742.06 21 758.95 9 784.23 6 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 726.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(OP(OCC(COC=CCC=CCCCCCCCCCCCCC)OC(CCC=CCCCCCCCCCCCCC)=O)(O)=O)CN INCHI: InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,33,36,40H,3-26,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b29-27-,30-28-,36-33+ INCHIKEY: InChIKey=KXNXWINFSDKMHD-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H78NO7P RETENTIONTIME: 29.17 IONMODE: Negative Links: MassBank UT002170; Comment: PrecursorMz=726.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 261.1 1 265.05 1 281.09 999 282.17 25 295.39 1 309 2 401.27 4 418.75 1 444.14 39 444.86 1 460.26 1 462.1 175 463.13 16 683.17 1 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 754.58 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(OCC(COC=CCC=CCCCCCCCCCCCCC)OC(=O)CCC=CCCCCCCCCCCCCCCC)(O)=O INCHI: InChI=1S/C43H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h29-32,35,38,42H,3-28,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b31-29-,32-30-,38-35+ INCHIKEY: InChIKey=KXNXWINFSDKMHD-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H82NO7P RETENTIONTIME: 36.65 IONMODE: Negative Links: MassBank UT002171; Comment: PrecursorMz=754.58, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 265.15 2 281.04 12 281.94 1 309.12 999 310.21 58 328.48 1 401.01 3 438.28 1 444.06 28 445.16 5 462.1 152 463.21 9 465.33 1 488.1 1 489.98 3 694.01 2 711.49 1 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 748.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(OCC(OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)COC=CCC=CCCCCCCCCCCCCC)(O)=O INCHI: InChI=1S/C43H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,24,26,29-32,35,38,42H,3-12,14,16-18,20,22-23,25,27-28,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b15-13-,21-19-,26-24-,31-29-,32-30-,38-35+ INCHIKEY: InChIKey=KXNXWINFSDKMHD-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H76NO7P RETENTIONTIME: 21.65 IONMODE: Negative Links: MassBank UT002172; Comment: PrecursorMz=748.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 25 213.25 1 219.19 1 232.82 2 259.13 95 260.15 2 265.14 1 267.07 1 283.23 2 284.6 3 285.27 4 303.07 999 304.18 55 305.21 1 328.27 1 329.1 2 331.22 2 401.12 5 402.26 2 419.11 5 436.17 1 437.23 2 444.1 71 445.24 6 462.11 408 463.21 29 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 780.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(OCC(COC=CCC=CCCCCCCCCCCCCC)OC(CCC=CCC=CCCCCCCCCCCCCCC)=O)(O)=O INCHI: InChI=1S/C45H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h26,28,31-34,37,40,44H,3-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b28-26-,33-31-,34-32-,40-37+ INCHIKEY: InChIKey=KXNXWINFSDKMHD-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H84NO7P RETENTIONTIME: 37.29 IONMODE: Negative Links: MassBank UT002174; Comment: PrecursorMz=780.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 41 265.15 3 281.32 3 283.16 9 287.43 9 288.49 3 307.15 5 309.15 47 310.1 8 315.03 8 318.12 7 324.96 8 329.28 7 331.07 56 332.26 99 333.27 20 335.16 999 336.26 217 359.14 6 359.9 15 401.28 11 438.32 2 444.14 36 444.83 7 447.12 7 462.23 226 463.36 34 464.27 22 465.44 33 466.17 10 470.01 3 480.71 5 488.11 8 491.77 2 600.12 4 618.35 33 662.47 7 690.26 2 718.05 5 719.55 15 720.52 9 760.87 6 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 776.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(C(COC=CCC=CCCCCCCCCCCCCC)COP(O)(=O)OCCN)C(=O)CCC=CCC=CCC=CCC=CCCCCCCCC INCHI: InChI=1S/C45H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19,22-23,26,28,31-34,37,40,44H,3-16,18,20-21,24-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b19-17-,23-22-,28-26-,33-31-,34-32-,40-37+ INCHIKEY: InChIKey=KXNXWINFSDKMHD-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H80NO7P RETENTIONTIME: 26.54 IONMODE: Negative Links: MassBank UT002175; Comment: PrecursorMz=776.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 30 233.01 5 233.94 1 253.33 1 254.95 1 261.27 1 265.2 2 266.27 1 281.22 1 282.09 1 287.21 47 288.16 4 294.67 1 302.99 1 311.13 1 313.13 7 329.22 5 331.12 999 332.15 122 401.12 5 444.09 46 445.04 7 462.09 285 463.18 40 466.28 1 494.25 1 510.31 1 702.45 1 715.95 1 718.25 1 734.05 2 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 772.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CCCC(OC(COC=CCC=CCCCCCCCCCCCCC)COP(O)(=O)OCCN)=O)CC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C45H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,31-34,37,40,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,28-26-,33-31-,34-32-,40-37+ INCHIKEY: InChIKey=KXNXWINFSDKMHD-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H76NO7P RETENTIONTIME: 19.48 IONMODE: Negative Links: MassBank UT002176; Comment: PrecursorMz=772.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 226.94 2 228.95 16 230.2 3 239.17 1 249.13 6 263.03 1 267.87 2 281.04 15 283.1 531 284.22 57 307.3 2 309.33 7 310.35 7 327.02 999 328.03 90 401.11 9 402.04 4 444.2 111 445.17 14 462.15 863 463.29 70 508.79 2 737.27 2 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 804.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC)CCCC=CCC=COCC(OC(CCC=CCC=CCC=CCC=CCCCCCCCCCC)=O)COP(OCCN)(O)=O INCHI: InChI=1S/C47H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h21-22,24-25,28,30,33-36,39,42,46H,3-20,23,26-27,29,31-32,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b22-21-,25-24-,30-28-,35-33-,36-34-,42-39+ INCHIKEY: InChIKey=KXNXWINFSDKMHD-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H84NO7P RETENTIONTIME: 32.48 IONMODE: Negative Links: MassBank UT002177; Comment: PrecursorMz=804.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 261.95 9 315.06 27 335.58 12 359.17 999 360.11 264 360.76 5 400.81 4 444.16 63 445.17 8 462.06 124 462.75 12 495 8 499.91 7 538.08 5 713.92 9 730.23 234 730.84 1 804.58 7 NAME: Phosphatidylethanolamine alkenyl 19 PRECURSORMZ: 764.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCCCCC)COP(OCCN)(O)=O INCHI: InChI=1S/C44H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45)41-49-39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,25,27,31,33,36,39,43H,3-12,14,16-18,20,22-24,26,28-30,32,34-35,37-38,40-42,45H2,1-2H3,(H,47,48)/b15-13-,21-19-,27-25-,33-31-,39-36+ INCHIKEY: InChIKey=KXNXWINFSDKMHD-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H80NO7P RETENTIONTIME: 35.52 IONMODE: Negative Links: MassBank UT002178; Comment: PrecursorMz=764.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 259.14 97 260.1 43 281.28 21 303.1 999 304.12 59 461.16 32 478.04 330 479.22 339 681.02 29 705.12 48 732.38 101 NAME: Phosphatidylethanolamine alkenyl 20 PRECURSORMZ: 802.58 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(OCCN)(O)=O)C=CCCCCCCCCCCCCCCCCCC INCHI: InChI=1S/C47H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,34,36,39,42,46H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,24-23-,30-28-,36-34-,42-39+ INCHIKEY: InChIKey=KXNXWINFSDKMHD-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H82NO7P RETENTIONTIME: 37.68 IONMODE: Negative Links: MassBank UT002179; Comment: PrecursorMz=802.58, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 229.21 33 254.91 22 281.1 28 283.05 773 284.05 62 296.24 28 327.15 999 328.1 92 474.02 39 475.54 20 492.22 994 493.15 140 506.39 30 659.72 10 698.47 24 701.32 35 716.09 30 717.98 21 719.26 102 720.21 69 720.81 20 765.93 20 783.6 36 NAME: Phosphatidylethanolamine alkenyl 20 PRECURSORMZ: 800.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CCN)P(O)(=O)OCC(OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)COC=CCC=CCCCCCCCCCCCCCCC INCHI: InChI=1S/C47H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,33-36,39,42,46H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-32,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,24-23-,30-28-,35-33-,36-34-,42-39+ INCHIKEY: InChIKey=KXNXWINFSDKMHD-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H80NO7P RETENTIONTIME: 26.49 IONMODE: Negative Links: MassBank UT002180; Comment: PrecursorMz=800.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 229.25 42 255.22 21 281.24 51 283.16 473 284.14 84 309.07 16 327.16 999 328.09 159 472.24 112 490.32 805 491.08 111 700.14 28 713.09 41 716.99 28 718.04 202 719.41 14 741.85 22 742.46 14 743.3 99 NAME: Phosphatidylethanolamine alkyl 16 PRECURSORMZ: 702.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCOCC(COP(OCCN)(O)=O)OC(CCC=CCCCCCCCCCCCCC)=O)CCCC INCHI: InChI=1S/C39H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-39(41)47-38(37-46-48(42,43)45-35-33-40)36-44-34-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h26,28,38H,3-25,27,29-37,40H2,1-2H3,(H,42,43)/b28-26- INCHIKEY: InChIKey=ZOMSMJKLGFBRBS-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C39H78NO7P RETENTIONTIME: 32.78 IONMODE: Negative Links: MassBank UT002181; Comment: PrecursorMz=702.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 253.03 27 254.18 26 255.13 147 256.08 14 281.09 999 282.21 132 283.28 26 284.27 18 285.28 4 377.23 11 416.68 10 419.38 33 420.15 20 421.02 6 438.22 298 439.29 35 464.15 36 465.16 22 466.16 4 684.89 3 NAME: Phosphatidylethanolamine alkyl 16 PRECURSORMZ: 732.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCC(=O)OC(COP(O)(=O)OCCN)COCCCCCCCCCCCCCCCC)CCCCCC INCHI: InChI=1S/C41H84NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h40H,3-39,42H2,1-2H3,(H,44,45) INCHIKEY: InChIKey=ZOMSMJKLGFBRBS-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H84NO7P RETENTIONTIME: 47.13 IONMODE: Negative Links: MassBank UT002182; CAS 314069-67-5; Comment: PrecursorMz=732.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 21 255.08 92 255.92 9 257.04 15 283.31 29 284.23 15 311.14 999 312.22 124 392 8 420.11 48 438.32 106 439.37 40 466.46 9 468.59 16 494.19 16 568.28 48 612.31 8 650.45 108 672.38 62 689.56 12 696.15 46 731.67 14 NAME: Phosphatidylethanolamine alkyl 16 PRECURSORMZ: 724.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(OP(O)(=O)OCCN)C(COCCCCCCCCCCCCCCCC)OC(CCC=CCC=CCC=CCC=CCCCCCC)=O INCHI: InChI=1S/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h13,15,19-20,22,24,28,30,40H,3-12,14,16-18,21,23,25-27,29,31-39,42H2,1-2H3,(H,44,45)/b15-13-,20-19-,24-22-,30-28- INCHIKEY: InChIKey=ZOMSMJKLGFBRBS-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H76NO7P RETENTIONTIME: 24.78 IONMODE: Negative Links: MassBank UT002183; Comment: PrecursorMz=724.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 217.07 3 258.94 98 259.78 10 279.12 50 280.22 12 281.19 25 303.08 999 304.12 154 419.13 10 420.14 39 438.17 603 439.1 60 462.08 8 610.33 3 NAME: Phosphatidylethanolamine alkyl 16 PRECURSORMZ: 752.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC(=O)OC(COP(OCCN)(O)=O)COCCCCCCCCCCCCCCCC)=CCC=CCC=CCC=CCCCCCCCC INCHI: InChI=1S/C43H80NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h17,19,21-22,24,26,30,32,42H,3-16,18,20,23,25,27-29,31,33-41,44H2,1-2H3,(H,46,47)/b19-17-,22-21-,26-24-,32-30- INCHIKEY: InChIKey=ZOMSMJKLGFBRBS-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H80NO7P RETENTIONTIME: 29.53 IONMODE: Negative Links: MassBank UT002184; Comment: PrecursorMz=752.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 233.21 5 244.85 11 271.13 15 277.96 4 283.31 3 287.05 23 288.21 4 304.04 8 305.31 16 307.23 222 308.23 23 312.07 6 313.33 10 315.36 3 331.11 999 332.12 180 401.01 9 420.03 3 421.04 31 438.1 251 439.27 57 462.2 20 489.02 7 NAME: Phosphatidylethanolamine alkyl 16 PRECURSORMZ: 748.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC(=O)OC(COP(OCCN)(O)=O)COCCCCCCCCCCCCCCCC)=CCC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C43H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24,26,30,32,42H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33-41,44H2,1-2H3,(H,46,47)/b7-5-,13-11-,19-17-,22-21-,26-24-,32-30- INCHIKEY: InChIKey=ZOMSMJKLGFBRBS-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H76NO7P RETENTIONTIME: 22.73 IONMODE: Negative Links: MassBank UT002185; Comment: PrecursorMz=748.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 43 221.39 3 229.05 21 235.4 5 241.03 2 245.28 5 249.07 16 250.34 13 258.85 10 259.61 6 270.99 2 281.24 4 283.11 694 284.14 29 285.21 54 286.16 13 303.06 206 304.31 21 309.37 10 311.25 3 325.2 6 327.08 961 328.21 133 329.08 546 330.17 74 375.25 7 377.16 36 418.32 44 419.2 14 420.15 149 421.39 13 436.12 169 437.16 22 438.19 999 439.1 115 444.21 14 462.08 57 463.25 8 482.08 5 528.29 4 673.14 4 674.08 47 709.49 3 715.36 4 NAME: Phosphatidylethanolamine alkyl 18 PRECURSORMZ: 704.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(O)(=O)OCC(OC(CCCCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCCCC INCHI: InChI=1S/C39H80NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40)47-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h38H,3-37,40H2,1-2H3,(H,42,43) INCHIKEY: InChIKey=ZOMSMJKLGFBRBS-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C39H80NO7P RETENTIONTIME: 43.65 IONMODE: Negative Links: MassBank UT002186; CAS 103389-32-8; Comment: PrecursorMz=704.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 255.01 999 256.03 133 282.26 7 283.1 48 284.19 9 390.84 15 393.21 4 405.24 11 438.28 18 439.28 17 448.11 58 448.77 2 466.22 265 467.2 16 580.91 10 614.43 3 615.16 5 644.3 32 668.1 15 NAME: Phosphatidylethanolamine alkyl 18 PRECURSORMZ: 730.57 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCOCC(OC(=O)CCC=CCCCCCCCCCCCCC)COP(O)(=O)OCCN)CCCCCC INCHI: InChI=1S/C41H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,40H,3-27,29,31-39,42H2,1-2H3,(H,44,45)/b30-28- INCHIKEY: InChIKey=ZOMSMJKLGFBRBS-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H82NO7P RETENTIONTIME: 41.75 IONMODE: Negative Links: MassBank UT002187; Comment: PrecursorMz=730.57, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 254.34 7 281.11 999 282.21 135 309.12 54 310.2 7 323.28 3 406.33 3 420.12 3 437.83 15 438.62 5 448.18 19 466.2 251 467.26 35 694.4 7 731.37 3 NAME: Phosphatidylethanolamine alkyl 18 PRECURSORMZ: 760.62 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCC(=O)OC(COP(O)(=O)OCCN)COCCCCCCCCCCCCCCCCCC)CCCCCCCCC INCHI: InChI=1S/C43H88NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h42H,3-41,44H2,1-2H3,(H,46,47) INCHIKEY: InChIKey=ZOMSMJKLGFBRBS-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H88NO7P RETENTIONTIME: 51.95 IONMODE: Negative Links: MassBank UT002188; CAS 134490-51-0 197378-72-6; Comment: PrecursorMz=760.62, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 256.36 12 311.12 999 312.28 61 339.25 244 340.14 36 418.16 23 439.32 55 466.23 291 494.13 16 500.36 27 593.77 20 619.07 47 641.62 33 673.2 85 674.22 39 677.39 46 688.26 13 700.31 146 700.91 14 740.69 10 743.67 28 761.42 40 NAME: Phosphatidylethanolamine alkyl 18 PRECURSORMZ: 758.61 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCCC)=CCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(OCCN)(O)=O INCHI: InChI=1S/C43H86NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h30,32,42H,3-29,31,33-41,44H2,1-2H3,(H,46,47)/b32-30- INCHIKEY: InChIKey=ZOMSMJKLGFBRBS-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H86NO7P RETENTIONTIME: 45.3 IONMODE: Negative Links: MassBank UT002189; Comment: PrecursorMz=758.61, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 37 281.14 62 282.16 78 283.24 9 309.07 999 310.12 169 311.09 131 312.16 35 313.19 2 337.21 50 338.4 5 339.11 1 405.24 6 436.31 2 438.11 7 439.05 3 446.13 10 447.53 4 448.22 27 449.2 3 462.13 1 463.15 4 464.12 41 465.09 14 466.14 200 467.22 31 475.54 4 492.23 12 493.11 12 494.27 3 537.34 2 666.2 2 674.77 1 697.73 1 698.61 1 701.8 1 715.51 1 722.49 2 NAME: Phosphatidylethanolamine alkyl 18 PRECURSORMZ: 752.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC(=O)OC(COP(OCCN)(O)=O)COCCCCCCCCCCCCCCCCCC)=CCC=CCC=CCC=CCCCCCC INCHI: InChI=1S/C43H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,24,26,30,32,42H,3-12,14,16-18,20,22-23,25,27-29,31,33-41,44H2,1-2H3,(H,46,47)/b15-13-,21-19-,26-24-,32-30- INCHIKEY: InChIKey=ZOMSMJKLGFBRBS-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H80NO7P RETENTIONTIME: 33.29 IONMODE: Negative Links: MassBank UT002190; Comment: PrecursorMz=752.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 21 231.17 4 259.03 107 284.89 3 285.64 8 301.15 9 303.02 999 304.08 100 307.02 22 331.02 2 333.14 75 404.92 21 435.83 2 448.15 81 449.06 13 462.61 4 463.96 17 466.13 535 467.16 137 628.88 7 670.4 7 692.33 15 NAME: Phosphatidylethanolamine alkyl 18 PRECURSORMZ: 780.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC)CCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COP(OCCN)(O)=O)COCCCCCCCCCCCCCCCCCC INCHI: InChI=1S/C45H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19,22-23,26,28,32,34,44H,3-16,18,20-21,24-25,27,29-31,33,35-43,46H2,1-2H3,(H,48,49)/b19-17-,23-22-,28-26-,34-32- INCHIKEY: InChIKey=ZOMSMJKLGFBRBS-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H84NO7P RETENTIONTIME: 38.43 IONMODE: Negative Links: MassBank UT002191; Comment: PrecursorMz=780.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 32 233.35 2 279.28 3 279.98 6 287.2 35 288.39 3 306.69 10 307.33 16 308.29 3 309.32 9 313.3 5 331.1 999 332.17 186 334.97 19 336.22 29 337.07 97 338.19 19 405 15 406.25 5 442.16 2 448.26 46 449.05 4 459.78 3 460.96 3 462.26 10 466.14 394 467.25 50 490.38 10 491.27 5 705.39 5 720.25 8 720.87 7 762.15 8 NAME: Phosphatidylethanolamine alkyl 18 PRECURSORMZ: 776.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCC=CCC=CCCC(=O)OC(COP(OCCN)(O)=O)COCCCCCCCCCCCCCCCCCC)=CCC=CCC=CCC INCHI: InChI=1S/C45H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32- INCHIKEY: InChIKey=ZOMSMJKLGFBRBS-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H80NO7P RETENTIONTIME: 31.31 IONMODE: Negative Links: MassBank UT002192; CAS 280135-70-8; Comment: PrecursorMz=776.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 46 229.04 17 229.79 4 231.02 4 241.08 4 249.01 13 251.05 2 255.03 9 259.23 5 267.08 2 268.13 2 274.19 2 283.06 498 284.05 57 285.1 109 286.05 12 290.04 1 308.84 9 311.02 3 327.07 777 328.13 169 329.11 933 330.13 69 331.14 2 332.15 6 375.1 1 403.35 18 405.14 8 406.09 9 421.19 5 435.99 5 444.06 6 446.18 64 447.16 24 448.16 99 449.33 17 462.54 4 464.15 481 466.15 999 467.25 133 519.67 2 686.96 3 687.91 5 688.99 2 702.09 788 702.76 4 707.91 2 NAME: Phosphatidylethanolamine alkyl 18 PRECURSORMZ: 756.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCCC)=CCCC(=O)OC(COP(OCCN)(O)=O)COCCCC=CCCCCCCCCCCCCC INCHI: InChI=1S/C43H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h29-32,42H,3-28,33-41,44H2,1-2H3,(H,46,47)/b31-29-,32-30- INCHIKEY: InChIKey=ZOMSMJKLGFBRBS-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H84NO7P RETENTIONTIME: 38.31 IONMODE: Negative Links: MassBank UT002193; Comment: PrecursorMz=756.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 309.05 999 310.22 166 311.1 13 336.23 4 337.21 2 340.32 4 402.2 8 404.38 4 417.02 8 446.25 7 447.24 7 464.15 224 465.22 51 502.05 4 678.74 3 NAME: Phosphatidylethanolamine alkyl 18 PRECURSORMZ: 782.61 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(OP(OCC(OC(CCC=CCCCCCCCCCCCCCCCCC)=O)COCCCC=CCC=CCCCCCCCCCC)(O)=O)CN INCHI: InChI=1S/C45H86NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h25,27,31-34,44H,3-24,26,28-30,35-43,46H2,1-2H3,(H,48,49)/b27-25-,33-31-,34-32- INCHIKEY: InChIKey=ZOMSMJKLGFBRBS-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H86NO7P RETENTIONTIME: 43.91 IONMODE: Negative Links: MassBank UT002194; Comment: PrecursorMz=782.61, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 51 253.06 7 253.95 1 265.14 1 281.18 122 282.09 8 309.07 37 310.39 3 333.1 15 334.35 1 335.4 1 337.16 999 338.18 130 339.14 5 340.35 1 363.28 140 364.19 22 365.23 5 375.21 1 400.46 2 401.21 5 418 1 427.34 1 436.19 18 437.28 2 444.13 27 445.24 5 448.37 1 462.15 130 463.23 14 466.14 3 467.12 1 472.29 1 490.14 10 490.77 1 500.14 7 501.08 1 515.06 2 518.16 35 519.34 3 546.3 2 616.71 1 618.25 2 620.34 35 621.28 1 694.83 2 699.79 1 700.76 2 722.07 5 722.79 1 744.81 1 781.76 2 NAME: Phosphatidylethanolamine lyso 16 PRECURSORMZ: 452.28 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)29-20(18-23)19-28-30(25,26)27-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26) INCHIKEY: InChIKey=JLYFCTQDENRSOL-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C21H44NO7P RETENTIONTIME: 2.62 IONMODE: Negative Links: MassBank UT002195; CAS 10187-40-3; LIPIDBANK PGP3084; Comment: PrecursorMz=452.28, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 139.92 1 152.99 3 195.87 21 213.9 12 221.68 1 245.9 1 255.01 999 255.67 1 279.17 1 390.91 2 409.18 1 409.99 1 NAME: Phosphatidylethanolamine lyso 18 PRECURSORMZ: 480.31 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28) INCHIKEY: InChIKey=JLYFCTQDENRSOL-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C23H48NO7P RETENTIONTIME: 3.83 IONMODE: Negative Links: MassBank UT002196; CAS 106182-18-7; Comment: PrecursorMz=480.31, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 139.91 1 152.92 2 195.98 18 213.95 16 230.93 1 255.23 1 280.94 1 283.06 999 284.05 13 302.29 1 355.24 1 393.59 1 415.59 1 419.08 3 420.11 1 460.48 1 NAME: Phosphatidylethanolamine lyso 18 PRECURSORMZ: 478.29 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCC=CCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h14-15,22,25H,2-13,16-21,24H2,1H3,(H,27,28)/b15-14- INCHIKEY: InChIKey=JLYFCTQDENRSOL-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C23H46NO7P RETENTIONTIME: 2.43 IONMODE: Negative Links: MassBank UT002197; Comment: PrecursorMz=478.29, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 152.86 1 195.88 2 213.87 20 259.17 2 274.91 1 281.1 999 300.55 1 303.01 15 304.37 1 392.72 1 406 1 417.26 1 417.91 1 419.87 1 446.06 2 NAME: Phosphatidylethanolamine lyso 20 PRECURSORMZ: 506.32 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCC=CCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C25H50NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h16-17,24,27H,2-15,18-23,26H2,1H3,(H,29,30)/b17-16- INCHIKEY: InChIKey=JLYFCTQDENRSOL-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C25H50NO7P RETENTIONTIME: 3.38 IONMODE: Negative Links: MassBank UT002198; Comment: PrecursorMz=506.32, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 213.83 61 281.02 18 309.06 999 310.32 33 349.21 15 392.05 12 405.15 26 408.51 26 444.06 11 NAME: Phosphatidylethanolamine lyso 20 PRECURSORMZ: 500.28 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h7-8,10-11,13-14,16-17,24,27H,2-6,9,12,15,18-23,26H2,1H3,(H,29,30)/b8-7-,11-10-,14-13-,17-16- INCHIKEY: InChIKey=JLYFCTQDENRSOL-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C25H44NO7P RETENTIONTIME: 1.9 IONMODE: Negative Links: MassBank UT002199; Comment: PrecursorMz=500.28, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 162.95 1 178.94 1 205.02 14 214 21 259.14 84 275.38 1 285.13 4 301.14 1 303.06 999 304.12 6 358 1 358.63 4 359.3 1 418.9 1 438.1 1 452.86 1 469.08 1 473.08 1 486.12 2 514.61 1 NAME: Phosphatidylethanolamine lyso 22 PRECURSORMZ: 528.31 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C27H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)35-26(24-29)25-34-36(31,32)33-23-22-28/h9-10,12-13,15-16,18-19,26,29H,2-8,11,14,17,20-25,28H2,1H3,(H,31,32)/b10-9-,13-12-,16-15-,19-18- INCHIKEY: InChIKey=JLYFCTQDENRSOL-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C27H48NO7P RETENTIONTIME: 2.29 IONMODE: Negative Links: MassBank UT002200; Comment: PrecursorMz=528.31, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 213.96 13 232.9 3 263.36 4 287.14 56 302.72 3 304.76 3 331.09 999 332.1 106 341.86 2 412.15 3 426.6 3 445.32 8 446.29 18 447.05 37 472.21 2 486.71 3 490.45 5 NAME: Phosphatidylethanolamine lyso 22 PRECURSORMZ: 524.28 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C27H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)35-26(24-29)25-34-36(31,32)33-23-22-28/h3-4,6-7,9-10,12-13,15-16,18-19,26,29H,2,5,8,11,14,17,20-25,28H2,1H3,(H,31,32)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- INCHIKEY: InChIKey=JLYFCTQDENRSOL-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C27H44NO7P RETENTIONTIME: 1.77 IONMODE: Negative Links: MassBank UT002201; CAS 120282-73-7; Comment: PrecursorMz=524.28, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 40 148.84 1 152.73 3 175.01 3 177.11 2 184.72 2 189.28 2 191.11 29 192.17 1 195.9 8 200.94 2 202.11 1 202.99 1 205.4 3 206.1 1 213.87 45 225.26 2 229.11 23 230.28 1 248.99 14 281.27 2 283.07 424 284.18 19 297.17 1 309.4 1 327.02 999 328.05 30 328.72 2 359.84 4 377.52 3 380.73 4 382.11 1 382.98 1 396.17 3 424.66 1 425.78 3 442.66 1 449.82 4 452.15 4 463.87 1 504.56 3 NAME: Phosphatidylethanolamine lyso alkenyl 16 PRECURSORMZ: 436.28 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCC=COC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C21H44NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-26-21(19-23)20-28-29(24,25)27-18-16-22/h15,17,21,23H,2-14,16,18-20,22H2,1H3,(H,24,25)/b17-15+ INCHIKEY: InChIKey=JLYFCTQDENRSOL-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C21H44NO6P RETENTIONTIME: 3.03 IONMODE: Negative Links: MassBank UT002202; Comment: PrecursorMz=436.28, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 139.84 64 152.95 9 166.05 16 195.8 999 196.83 26 206.69 6 239.19 262 346.1 9 375.14 664 376.26 91 392.99 37 NAME: Phosphatidylethanolamine lyso alkenyl 18 PRECURSORMZ: 464.31 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCCC=COC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C23H48NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-23(21-25)22-30-31(26,27)29-20-18-24/h17,19,23,25H,2-16,18,20-22,24H2,1H3,(H,26,27)/b19-17+ INCHIKEY: InChIKey=JLYFCTQDENRSOL-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C23H48NO6P RETENTIONTIME: 4.59 IONMODE: Negative Links: MassBank UT002203; Comment: PrecursorMz=464.31, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 139.84 90 152.84 11 165.68 13 195.86 999 197.06 20 265.14 12 267.1 253 268.04 18 361.72 6 365.71 15 366.46 6 382.74 7 403.05 808 404.11 113 407.11 11 417.07 8 421.56 6 444.08 18 NAME: Phosphatidylethanolamine lyso alkenyl 18 PRECURSORMZ: 462.3 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCC=CCC=COC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C23H46NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-23(21-25)22-30-31(26,27)29-20-18-24/h14-15,17,19,23,25H,2-13,16,18,20-22,24H2,1H3,(H,26,27)/b15-14-,19-17+ INCHIKEY: InChIKey=JLYFCTQDENRSOL-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C23H46NO6P RETENTIONTIME: 2.93 IONMODE: Negative Links: MassBank UT002204; Comment: PrecursorMz=462.3, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 134.72 5 139.27 2 139.88 58 152.9 10 165.72 4 195.83 999 196.71 4 260.84 4 265.16 210 266.1 9 284.82 4 313.74 6 359 5 401.16 616 402.15 100 419.13 41 435.09 9 447.04 4 NAME: Phosphatidylglyceride 16 PRECURSORMZ: 769.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCC(=O)OCC(COP(OCC(O)CO)(O)=O)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)CCCCCCCCCCC INCHI: InChI=1S/C42H75O10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(46)52-40(38-51-53(47,48)50-36-39(44)35-43)37-49-41(45)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,28,30,39-40,43-44H,3-12,14,16-17,20-21,23,25-27,29,31-38H2,1-2H3,(H,47,48)/b15-13-,19-18-,24-22-,30-28- INCHIKEY: InChIKey=JLYFCTQDENRSOL-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C42H75O10P RETENTIONTIME: 14.35 IONMODE: Negative Links: MassBank UT002205; Comment: PrecursorMz=769.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 28 234.84 4 249.17 17 255.13 248 256.03 43 259.06 20 283.16 148 303.09 999 304.16 99 326.45 16 327.25 138 368.52 12 388.88 24 390.97 100 391.98 47 439.15 56 440.23 15 441.72 15 460.03 97 465.07 63 466.03 8 483.03 156 484.11 52 505.99 15 512.91 25 708.46 39 709.2 8 723.47 19 726.66 19 NAME: Phosphatidylglyceride 18 PRECURSORMZ: 797.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(O)(=O)OCC(O)CO INCHI: InChI=1S/C44H79O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,41-42,45-46H,3-12,14,16-18,21-23,25,27-29,31,33-40H2,1-2H3,(H,49,50)/b15-13-,20-19-,26-24-,32-30- INCHIKEY: InChIKey=JLYFCTQDENRSOL-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C44H79O10P RETENTIONTIME: 21.11 IONMODE: Negative Links: MassBank UT002206; Comment: PrecursorMz=797.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 226.77 18 259.11 49 259.96 24 283.08 551 284.16 65 303.11 999 304.11 181 327.38 8 419.14 80 420.2 35 438.94 22 493.01 47 511.08 268 511.71 38 512.71 103 531.17 15 710.24 25 714.01 20 715.29 39 723.09 16 732.76 38 751.2 12 753.54 16 NAME: Phosphatidylglyceride 18 PRECURSORMZ: 821.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCC)CCCCC(=O)OCC(COP(OCC(O)CO)(O)=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O INCHI: InChI=1S/C46H79O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,43-44,47-48H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32- INCHIKEY: InChIKey=JLYFCTQDENRSOL-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C46H79O10P RETENTIONTIME: 19.52 IONMODE: Negative Links: MassBank UT002207; Comment: PrecursorMz=821.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 67 235.1 3 240.75 2 242.98 6 255.46 2 259.17 8 259.99 3 269.16 7 270.25 4 278.87 3 283.1 505 284.08 58 285.02 2 303.14 6 315.11 2 315.72 2 327.1 327 328.09 46 328.97 3 331.12 2 385.6 3 405.23 33 406.01 8 418.98 41 419.78 13 423.22 6 437.22 3 462.86 39 479.28 3 480.98 3 493.15 65 507.14 5 509.97 5 511.06 147 512.02 32 522.31 8 523.79 3 536.9 9 538.02 7 539.02 59 540.13 185 541.13 60 541.89 14 555.01 2 563.31 17 564.25 13 565.21 3 566.53 10 567.57 10 716.07 9 733.02 259 734.12 96 734.74 2 735.34 3 738.13 999 739.18 414 740.23 3 746.05 34 764.02 5 767.99 9 768.82 5 769.99 7 801.6 3 802.55 1 804.71 11 819.73 9 820.37 248 821.31 19 NAME: Phosphatidylglyceride 18 PRECURSORMZ: 795.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(O)(=O)OCC(O)CO)=O INCHI: InChI=1S/C44H77O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,29-32,41-42,45-46H,3-12,14,16-18,21-23,25,27-28,33-40H2,1-2H3,(H,49,50)/b15-13-,20-19-,26-24-,31-29-,32-30- INCHIKEY: InChIKey=JLYFCTQDENRSOL-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C44H77O10P RETENTIONTIME: 9.95 IONMODE: Negative Links: MassBank UT002208; Comment: PrecursorMz=795.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 259.07 91 281.29 786 282.25 91 303.18 570 304.23 69 458.09 125 509.18 85 561.23 98 595.62 96 620.37 128 666.81 75 730.78 999 731.62 112 735.37 122 771.35 38 NAME: Phosphatidylglyceride 18 PRECURSORMZ: 819.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCC=CCC=CCC=CCC=CCC=CCC)C(OC(COP(OCC(CO)O)(O)=O)COC(=O)CCC=CCCCCCCCCCCCCC)=O INCHI: InChI=1S/C46H77O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31-34,43-44,47-48H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32- INCHIKEY: InChIKey=RJKCKKDSSSRYCB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H77O10P RETENTIONTIME: 8.94 IONMODE: Negative Links: MassBank UT002209; Comment: PrecursorMz=819.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 249.11 103 259.23 80 281.17 999 282.03 200 283.03 389 283.91 48 325.25 119 327.22 156 327.97 151 416.99 87 462.95 118 478.32 60 490.89 211 537.05 34 737.96 66 758.53 76 NAME: Phosphatidylglyceride 18 PRECURSORMZ: 817.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CCC=CCCC(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(OCC(CO)O)(O)=O)=O)CCCCCCCCCC INCHI: InChI=1S/C46H75O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25-28,31-34,43-44,47-48H,3-4,6,8-10,12,14-16,18,20,23-24,29-30,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,27-25-,28-26-,33-31-,34-32- INCHIKEY: InChIKey=RJKCKKDSSSRYCB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H75O10P RETENTIONTIME: 6.41 IONMODE: Negative Links: MassBank UT002210; Comment: PrecursorMz=817.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 279.08 999 280.2 73 281.06 51 283.25 382 326.98 546 328.24 170 408.69 67 463.19 212 506.83 88 531.67 145 556.27 109 694.48 62 743.09 83 743.75 51 756.95 140 765.38 119 774.31 51 784.9 134 785.73 79 NAME: Phosphatidylglyceride 20 PRECURSORMZ: 841.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OCC(COP(OCC(COC(CCC=CCC=CCC=CCC=CCCCCCC)=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)(O)=O)O INCHI: InChI=1S/C48H75O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27-30,33-36,45-46,49-50H,3-4,6,8-10,12,15,18,21,25-26,31-32,37-44H2,1-2H3,(H,53,54)/b7-5-,13-11-,16-14-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- INCHIKEY: InChIKey=RJKCKKDSSSRYCB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C48H75O10P RETENTIONTIME: 5.89 IONMODE: Negative Links: MassBank UT002211; Comment: PrecursorMz=841.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 259.4 21 268.24 21 283.07 210 284.07 49 285.3 33 303.08 999 304.2 123 314.13 21 327.13 392 333.51 55 439.09 26 530.78 110 536.99 24 664.06 21 665.19 21 672.91 25 678.8 79 781.81 53 NAME: Phosphatidylglyceride 22 PRECURSORMZ: 869.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O=C(CCC=CCC=CCC=CCC=CCCCCCCCC)OC(COP(O)(=O)OCC(O)CO)COC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O INCHI: InChI=1S/C50H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23-26,29-32,35-38,47-48,51-52H,3-4,6,8-10,12,14-16,21-22,27-28,33-34,39-46H2,1-2H3,(H,55,56)/b7-5-,13-11-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- INCHIKEY: InChIKey=RJKCKKDSSSRYCB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C50H79O10P RETENTIONTIME: 8.11 IONMODE: Negative Links: MassBank UT002212; Comment: PrecursorMz=869.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 327.34 999 331.33 480 541.38 790 809.14 469 829.55 790 869.43 592 NAME: Phosphatidylglyceride 22 PRECURSORMZ: 867.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCC=CCC=CCC=CCC=CCC=CCC)C(OC(COP(OCC(CO)O)(O)=O)COC(=O)CCC=CCCCCCCCCCCCCC)=O INCHI: InChI=1S/C46H77O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31-34,43-44,47-48H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32- INCHIKEY: InChIKey=RJKCKKDSSSRYCB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H77O10P RETENTIONTIME: 6.24 IONMODE: Negative Links: MassBank UT002213; Comment: PrecursorMz=867.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 327.21 999 329 754 508.35 471 649.85 185 816.19 641 848.99 420 NAME: Phosphatidylglyceride 22 PRECURSORMZ: 865.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C=CCC=CCC=CCC=CCC=CCC)C=CCCC(=O)OC(COP(O)(=O)OCC(O)CO)COC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O INCHI: InChI=1S/C50H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,47-48,51-52H,3-4,9-10,15-16,21-22,27-28,33-34,39-46H2,1-2H3,(H,55,56)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- INCHIKEY: InChIKey=RJKCKKDSSSRYCB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C50H75O10P RETENTIONTIME: 5.77 IONMODE: Negative Links: MassBank UT002214; Comment: PrecursorMz=865.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 283.06 486 283.93 83 327.14 999 328.18 117 333.03 26 463.03 182 536.94 85 538.16 9 542.7 32 551.23 8 555.06 62 560.4 12 784.19 21 790.96 10 805.55 25 821.39 21 847.05 23 848.59 37 NAME: Phosphatidylinositol 16 PRECURSORMZ: 835.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC(=O)OCC(OC(=O)CCC=CCCCCCCCCCCCCC)COP(OC(C1O)C(C(C(C1O)O)O)O)(O)=O)CCCCCCCCCCCC INCHI: InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h26,28,35,38-43,46-50H,3-25,27,29-34H2,1-2H3,(H,51,52)/b28-26-/t35?,38-,39-,40+,41-,42-,43-/m1/s1 INCHIKEY: InChIKey=RJKCKKDSSSRYCB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H81O13P RETENTIONTIME: 19.88 IONMODE: Negative Links: MassBank UT002215; Comment: PrecursorMz=835.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 46 240.91 91 241.82 4 255.14 178 256.08 22 257.08 3 258.97 13 281.11 220 282.34 41 296.8 98 297.76 10 298.83 17 314.89 28 390.98 172 391.96 26 408.94 7 410.22 3 417.13 162 418.04 23 420.3 2 428.12 4 435.44 3 497.28 1 523.26 1 525.01 86 526.17 22 553.12 999 554.16 239 561.12 1 571.05 51 572.09 26 579.15 835 580.08 209 597.01 29 598.06 12 607.07 49 608.22 10 639.19 2 652.91 1 673.07 13 674.15 1 747.73 15 748.56 6 804.44 1 817.32 4 834.34 4 835.26 25 NAME: Phosphatidylinositol 16 PRECURSORMZ: 859.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCC)CCC(=O)OCC(OC(CCC=CCC=CCC=CCCCCCCCCC)=O)COP(O)(=O)OC(C(O)1)C(O)C(O)C(O)C(O)1 INCHI: InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h18-19,22,24,28,30,37,40-45,48-52H,3-17,20-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b19-18-,24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 INCHIKEY: InChIKey=RJKCKKDSSSRYCB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H81O13P RETENTIONTIME: 16.3 IONMODE: Negative Links: MassBank UT002216; Comment: PrecursorMz=859.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 33 240.99 75 255.12 337 256.4 85 258.88 48 260.94 13 296.88 130 297.87 20 304.08 80 305.18 64 305.97 54 306.92 62 390.96 999 391.66 29 392.29 37 409.24 21 439.94 27 440.83 326 442.54 20 444.34 95 445.33 77 463.23 39 478.6 45 553.16 661 554.03 246 571.27 123 603.08 486 604.09 101 653.94 65 772.04 185 776.77 37 777.53 20 785.3 52 799.24 71 NAME: Phosphatidylinositol 16 PRECURSORMZ: 857.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OC(C(O)1)C(O)C(O)C(O)C(O)1 INCHI: InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,28,30,37,40-45,48-52H,3-12,14,16-17,20-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b15-13-,19-18-,24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 INCHIKEY: InChIKey=RJKCKKDSSSRYCB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H79O13P RETENTIONTIME: 14.02 IONMODE: Negative Links: MassBank UT002217; Comment: PrecursorMz=857.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 40 240.87 59 242 12 255.06 363 256.07 35 259.06 19 259.68 2 296.96 135 297.97 21 301.34 4 303.11 218 304.16 36 315.01 45 315.92 4 390.96 492 391.97 74 409.06 22 410.1 7 439.02 80 439.99 7 457.16 8 458.37 5 459.01 2 479.11 4 491.03 4 497.04 2 535.22 1 553.05 999 554.04 177 571.07 226 572.26 47 601.03 186 601.94 33 619.02 16 619.98 4 625.45 4 695.03 2 695.72 2 769.89 3 775.06 1 839.22 2 NAME: Phosphatidylinositol 16 PRECURSORMZ: 855.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCC)CCC(=O)OCC(OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O)COP(O)(=O)OC(C(O)1)C(O)C(O)C(O)C(O)1 INCHI: InChI=1S/C45H77O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h7,9,13,15,18-19,22,24,28,30,37,40-45,48-52H,3-6,8,10-12,14,16-17,20-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b9-7-,15-13-,19-18-,24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 INCHIKEY: InChIKey=RJKCKKDSSSRYCB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H77O13P RETENTIONTIME: 10.62 IONMODE: Negative Links: MassBank UT002218; Comment: PrecursorMz=855.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 25 240.9 55 255.1 271 256.22 52 296.82 63 301.17 24 302.06 24 303.22 47 304.3 61 391 318 392.17 41 408.6 47 437.04 162 440.18 103 462.88 40 498.05 79 553.08 434 554 144 571.23 69 572.19 79 599.25 91 617.26 69 767.89 999 769 81 805.18 71 835.26 40 NAME: Phosphatidylinositol 16 PRECURSORMZ: 833.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC(=O)OCC(COP(OC(C1O)C(C(C(C1O)O)O)O)(O)=O)OC(=O)CCC=CCCCCCCCCCCCCC)C=CCCCCCCCCCCC INCHI: InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h25-28,35,38-43,46-50H,3-24,29-34H2,1-2H3,(H,51,52)/b27-25-,28-26-/t35?,38-,39-,40+,41-,42-,43-/m1/s1 INCHIKEY: InChIKey=RJKCKKDSSSRYCB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H79O13P RETENTIONTIME: 13.57 IONMODE: Negative Links: MassBank UT002219; Comment: PrecursorMz=833.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 241 63 281.23 330 282.25 118 296.97 98 388.97 167 416.96 269 418.31 90 550.96 592 552.14 55 579.12 999 580.06 167 597.1 240 647.73 85 759.23 47 773.04 121 NAME: Phosphatidylinositol 16 PRECURSORMZ: 855.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COP(OC(C(O)1)C(O)C(O)C(O)C(O)1)(O)=O)COC(=O)CCC=CCCCCCCCCCCC)=O INCHI: InChI=1S/C45H77O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,27-30,37,40-45,48-52H,3-12,14,16-17,20-21,23,25-26,31-36H2,1-2H3,(H,53,54)/b15-13-,19-18-,24-22-,29-27-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 INCHIKEY: InChIKey=RJKCKKDSSSRYCB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H77O13P RETENTIONTIME: 8.95 IONMODE: Negative Links: MassBank UT002220; Comment: PrecursorMz=855.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 241.05 59 252.94 258 254.01 41 296.76 46 303.26 182 304.22 163 389.22 464 438.61 94 550.96 999 552.18 71 568.85 625 569.67 110 601.22 70 679.57 235 768.12 84 NAME: Phosphatidylinositol 17 PRECURSORMZ: 871.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCC(=O)OCC(COP(OC(C(O)1)C(O)C(C(O)C(O)1)O)(O)=O)OC(CCC=CCC=CCC=CCC=CCCCCCC)=O)CCCCCC INCHI: InChI=1S/C46H81O13P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(48)58-38(37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53)36-56-39(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,29,31,38,41-46,49-53H,3-12,14,16-18,21-22,24,26-28,30,32-37H2,1-2H3,(H,54,55)/b15-13-,20-19-,25-23-,31-29-/t38?,41-,42-,43+,44-,45-,46-/m1/s1 INCHIKEY: InChIKey=RJKCKKDSSSRYCB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H81O13P RETENTIONTIME: 16.97 IONMODE: Negative Links: MassBank UT002221; Comment: PrecursorMz=871.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 259.01 16 269.2 322 270.18 26 296.77 117 303.2 134 315.05 12 404.96 319 405.98 23 439.28 10 479.28 7 567.01 426 568.02 94 585.02 99 585.98 30 601.05 95 710.43 9 787.82 37 789.02 999 789.77 14 834.78 8 NAME: Phosphatidylinositol 18 PRECURSORMZ: 887.57 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC(=O)OCC(COP(OC(C(O)1)C(O)C(C(O)C(O)1)O)(O)=O)OC(CCC=CCC=CCC=CCCCCCCCCC)=O)CCCCCCCCC INCHI: InChI=1S/C47H85O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,30,32,39,42-47,50-54H,3-18,21-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b20-19-,26-24-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 INCHIKEY: InChIKey=RJKCKKDSSSRYCB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H85O13P RETENTIONTIME: 23.49 IONMODE: Negative Links: MassBank UT002222; Comment: PrecursorMz=887.57, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 31 259.09 18 283.1 999 284.36 77 296.89 111 298.16 23 303.34 12 305.15 381 314.9 82 316.08 9 418.54 105 419.16 691 420.15 28 437.15 45 440.91 116 525.06 12 539.1 23 581.05 980 582.22 94 599.16 228 600.29 18 602.42 12 603.1 205 604.25 44 604.88 17 622.16 25 704.1 12 725.12 16 734.36 31 793.08 31 806.42 24 851.22 8 NAME: Phosphatidylinositol 18 PRECURSORMZ: 885.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(OC(C(O)1)C(O)C(C(O)C(O)1)O)(O)=O)CC INCHI: InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,39,42-47,50-54H,3-12,14,16-18,21-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b15-13-,20-19-,26-24-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 INCHIKEY: InChIKey=KPUREKXXPHOJQT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H83O13P RETENTIONTIME: 20.51 IONMODE: Negative Links: MassBank UT002223; Comment: PrecursorMz=885.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 27 259.03 10 283.08 644 284.32 42 296.98 156 297.98 4 303 186 303.87 6 304.54 14 314.42 5 315.11 9 315.74 2 419.01 664 420.09 74 437.15 29 438.4 17 439.07 61 440.12 8 544.76 3 581.08 999 582.13 117 599.13 248 600.87 219 601.5 17 602.18 33 618.9 13 619.99 8 723.25 5 NAME: Phosphatidylinositol 18 PRECURSORMZ: 913.58 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(P(OCC(OC(CCC=CCC=CCC=CCC=CCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCC)(O)=O)C(C1O)C(C(C(C1O)O)O)O INCHI: InChI=1S/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,32,34,41,44-49,52-56H,3-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b19-17-,22-21-,28-26-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 INCHIKEY: InChIKey=KPUREKXXPHOJQT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C49H87O13P RETENTIONTIME: 25.49 IONMODE: Negative Links: MassBank UT002224; Comment: PrecursorMz=913.58, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 283.09 479 284.28 275 287.09 96 296.63 30 331.16 417 331.99 52 419.12 769 437.12 52 466.95 93 581.09 999 599.07 319 600.32 51 629.33 215 630.15 67 745.4 23 834.46 131 NAME: Phosphatidylinositol 18 PRECURSORMZ: 909.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(P(OCC(OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)COC(=O)CCCCCCCCCCCCCCCCC)(O)=O)C(C1O)C(C(C(C1O)O)O)O INCHI: InChI=1S/C49H83O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,41,44-49,52-56H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 INCHIKEY: InChIKey=KPUREKXXPHOJQT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C49H83O13P RETENTIONTIME: 18.56 IONMODE: Negative Links: MassBank UT002225; CAS 106140-18-5; Comment: PrecursorMz=909.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 24 258.97 15 282.95 721 283.95 26 297.02 159 314.87 50 327.22 106 419.15 533 420.16 40 437.33 41 463 12 524.89 16 562.12 20 581.04 999 582.05 128 599.16 296 600.17 73 604.14 12 624.98 164 626.33 13 643.37 32 748.23 7 750.32 21 766.31 21 822.88 7 NAME: Phosphatidylinositol 18 PRECURSORMZ: 863.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC)CCCCC=CCCC(=O)OCC(COP(OC(C(O)1)C(O)C(O)C(O)C(O)1)(O)=O)OC(CCCCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C45H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,37,40-45,48-52H,3-26,28,30-36H2,1-2H3,(H,53,54)/b29-27-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 INCHIKEY: InChIKey=KPUREKXXPHOJQT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H85O13P RETENTIONTIME: 27.75 IONMODE: Negative Links: MassBank UT002226; Comment: PrecursorMz=863.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 45 241.87 13 258.95 11 281.13 97 282.14 45 283.16 931 284.03 164 296.97 135 297.81 34 315.07 21 356.45 27 391.3 21 416.84 99 418.96 698 420 54 437.03 38 456.88 24 524.25 25 542.01 11 553.11 105 554.2 21 579.17 385 579.92 28 581.09 999 582.11 258 582.86 13 597.11 24 598.33 22 599.06 135 599.87 9 607.35 32 608.45 22 635.31 58 700.86 10 702.24 14 751.14 40 751.96 20 753.34 19 766.21 43 776.14 164 777.44 59 781.75 12 789.21 36 843.61 14 862.45 17 863.37 30 NAME: Phosphatidylinositol 18 PRECURSORMZ: 861.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCC)CC=CCCC(OC(COP(OC(C(O)1)C(O)C(O)C(O)C(O)1)(O)=O)COC(CCC=CCCCCCCCCCCCCC)=O)=O INCHI: InChI=1S/C45H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,37,40-45,48-52H,3-26,31-36H2,1-2H3,(H,53,54)/b29-27-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 INCHIKEY: InChIKey=KPUREKXXPHOJQT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H83O13P RETENTIONTIME: 19.42 IONMODE: Negative Links: MassBank UT002227; Comment: PrecursorMz=861.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 51 240.82 3 257.05 1 258.65 2 269.09 2 281.11 247 282.05 33 296.87 32 298.15 3 299.09 12 309.04 3 310.07 2 314.74 3 315.45 3 316.13 1 376.09 1 389.27 2 414.25 1 416.95 152 418.06 29 421.49 1 426.65 1 435.07 4 481.94 2 492.94 2 507.3 1 523.28 1 524.21 1 551.16 173 552.36 30 553.17 1 560.86 1 579.12 999 580.2 217 597.11 52 598.07 16 605.46 1 607.16 147 608.15 45 655.94 3 664.89 1 671.94 1 679.87 3 698.99 1 707.21 2 772.65 1 774.04 8 780.51 1 786.09 2 787.21 6 860.5 15 861.38 28 NAME: Phosphatidylinositol 20 PRECURSORMZ: 905.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OC(C(O)1)C(C(O)C(O)C(OP(O)(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)COC(=O)CCC=CCC=CCC=CCC=CCCCCCC)1)O INCHI: InChI=1S/C49H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,19-22,25-28,31-34,41,44-49,52-56H,3-12,17-18,23-24,29-30,35-40H2,1-2H3,(H,57,58)/b15-13-,16-14-,21-19-,22-20-,27-25-,28-26-,33-31-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 INCHIKEY: InChIKey=KPUREKXXPHOJQT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C49H79O13P RETENTIONTIME: 8.47 IONMODE: Negative Links: MassBank UT002228; Comment: PrecursorMz=905.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 279.33 99 303.08 732 319.05 29 373.31 223 415.2 111 439.06 859 440.32 57 577.05 122 601.14 999 602.08 273 619.18 232 619.9 131 693.83 100 847.36 35 NAME: Phosphatidylinositol lyso 16 PRECURSORMZ: 571.29 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCC(=O)OC(CO)COP(O)(=O)OC(C(O)1)C(O)C(O)C(O)C(O)1 INCHI: InChI=1S/C25H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)36-18(16-26)17-35-38(33,34)37-25-23(31)21(29)20(28)22(30)24(25)32/h18,20-26,28-32H,2-17H2,1H3,(H,33,34)/t18?,20-,21-,22+,23-,24-,25-/m1/s1 INCHIKEY: InChIKey=KPUREKXXPHOJQT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C25H49O12P RETENTIONTIME: 2.16 IONMODE: Negative Links: MassBank UT002229; CAS 106182-21-2; Comment: PrecursorMz=571.29, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 240.9 443 241.86 77 255.04 999 255.92 128 312.96 17 314.81 436 355.11 45 390.9 307 428.95 131 454.86 46 481.39 105 488.38 17 489.8 72 510.82 107 512.54 19 527.23 28 538.96 33 543.38 40 556.58 38 NAME: Phosphatidylinositol lyso 18 PRECURSORMZ: 599.32 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(P(O)(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC)C(C1O)C(C(C(C1O)O)O)O INCHI: InChI=1S/C27H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)38-20(18-28)19-37-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h20,22-28,30-34H,2-19H2,1H3,(H,35,36)/t20?,22-,23-,24+,25-,26-,27-/m1/s1 INCHIKEY: InChIKey=KPUREKXXPHOJQT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C27H53O12P RETENTIONTIME: 2.96 IONMODE: Negative Links: MassBank UT002230; CAS 106248-37-7; Comment: PrecursorMz=599.32, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 222.94 20 234.89 2 240.84 346 241.95 2 258.78 2 283.16 999 284.15 79 314.96 420 316.14 9 332.8 14 418.94 575 419.97 53 423.03 3 436.52 3 437.49 2 471.2 4 483.77 2 523.83 1 538.93 1 599.19 7 NAME: Phosphatidylinositol lyso 18 PRECURSORMZ: 597.3 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(P(O)(=O)OCC(CO)OC(=O)CCC=CCCCCCCCCCCCCC)C(C1O)C(C(C(C1O)O)O)O INCHI: InChI=1S/C27H51O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)38-20(18-28)19-37-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h14-15,20,22-28,30-34H,2-13,16-19H2,1H3,(H,35,36)/b15-14-/t20?,22-,23-,24+,25-,26-,27-/m1/s1 INCHIKEY: InChIKey=KPUREKXXPHOJQT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C27H51O12P RETENTIONTIME: 2.14 IONMODE: Negative Links: MassBank UT002231; Comment: PrecursorMz=597.3, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 222.99 45 236.9 24 240.74 291 254.12 51 281.09 999 282 105 290.17 15 314.84 321 366.89 126 386.99 22 394.99 31 416.96 433 451.11 29 454.77 26 462.9 19 480.95 45 487.96 74 498.86 21 515.14 124 515.95 41 537.02 54 564.93 107 566.57 26 NAME: Phosphatidylinositol lyso 20 PRECURSORMZ: 619.29 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(OC(CO)COP(O)(=O)OC(C(O)1)C(O)C(O)C(O)C1O)=O)CC=CCC=CCC=CCC=CCCCCCC INCHI: InChI=1S/C29H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)40-22(20-30)21-39-42(37,38)41-29-27(35)25(33)24(32)26(34)28(29)36/h7-8,10-11,13-14,16-17,22,24-30,32-36H,2-6,9,12,15,18-21H2,1H3,(H,37,38)/b8-7-,11-10-,14-13-,17-16-/t22?,24-,25-,26+,27-,28-,29-/m1/s1 INCHIKEY: InChIKey=KPUREKXXPHOJQT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C29H49O12P RETENTIONTIME: 1.68 IONMODE: Negative Links: MassBank UT002232; Comment: PrecursorMz=619.29, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 222.82 133 240.74 244 303.1 999 314.99 310 316.02 284 333.11 56 335.29 207 414.62 60 439.06 578 439.89 82 475.87 46 520.23 67 536.7 50 538.06 111 547.17 119 559.11 148 562.17 50 595.4 56 NAME: Phosphatidylserine 16 PRECURSORMZ: 806.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(OC(COC(CCCCCCCCCCCCCCC)=O)COP(OCC(C(O)=O)N)(O)=O)=O INCHI: InChI=1S/C44H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,40-41H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30- INCHIKEY: InChIKey=KPUREKXXPHOJQT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H74NO10P RETENTIONTIME: 15.6 IONMODE: Negative Links: MassBank UT002233; Comment: PrecursorMz=806.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 255.12 24 283.26 5 298.99 8 391.05 152 391.93 29 409.11 45 409.96 4 453.07 5 463.21 15 540.13 15 551 136 553.09 36 553.93 15 717.13 9 718.93 999 720.03 461 720.76 1 732.22 21 742.82 15 753.71 22 804.99 7 806.15 20 NAME: Phosphatidylserine 18 PRECURSORMZ: 816.57 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCC)CCCCCCCCCC(=O)OCC(COP(OCC(C(O)=O)N)(O)=O)OC(=O)CCC=CCCCCCCCCCCCCCCC INCHI: InChI=1S/C44H84NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h30,32,40-41H,3-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b32-30- INCHIKEY: InChIKey=KPUREKXXPHOJQT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H84NO10P RETENTIONTIME: 43.83 IONMODE: Negative Links: MassBank UT002234; Comment: PrecursorMz=816.57, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 39 281.02 3 281.88 2 283.15 41 284.16 10 309.09 17 310.22 10 311.24 6 312.17 2 361.06 1 417.42 4 419.02 103 420.02 16 420.62 3 436.21 1 437.01 26 438.25 4 445.14 47 446.04 10 447.06 21 448.16 3 462.93 3 465.18 5 473.21 1 489.25 1 491.21 3 518.5 1 551.55 3 578.5 1 725.46 2 729.15 999 730.1 353 730.72 5 734.8 3 742.14 8 755.2 6 756 2 758.21 2 784.35 3 798.88 3 NAME: Phosphatidylserine 18 PRECURSORMZ: 812.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCC)CCCC=CCC=CCC=CCCC(OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(OCC(C(O)=O)N)(O)=O)=O INCHI: InChI=1S/C44H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,30,32,40-41H,3-18,21-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b20-19-,26-24-,32-30- INCHIKEY: InChIKey=KPUREKXXPHOJQT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H80NO10P RETENTIONTIME: 28.65 IONMODE: Negative Links: MassBank UT002235; Comment: PrecursorMz=812.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 283.11 63 284.25 25 302.99 7 305.15 18 419.1 120 420.13 17 421.25 11 436.91 14 438.16 7 440.15 10 441.08 33 442.28 11 723.38 28 724.15 137 725.12 999 726.15 377 NAME: Phosphatidylserine 18 PRECURSORMZ: 810.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(OCC(C(O)=O)N)(O)=O)=O INCHI: InChI=1S/C44H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,40-41H,3-12,14,16-18,21-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b15-13-,20-19-,26-24-,32-30- INCHIKEY: InChIKey=KPUREKXXPHOJQT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H78NO10P RETENTIONTIME: 23.52 IONMODE: Negative Links: MassBank UT002236; Comment: PrecursorMz=810.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 32 281.02 3 283.15 78 284.17 10 303.21 13 304.25 1 331.59 1 416.94 3 418.97 203 420.16 20 437.12 31 438.46 12 439.08 20 440.02 2 457 3 458.08 2 480.01 2 506.58 2 544.24 3 553.25 1 722.06 23 723.12 999 724.18 307 725.18 2 727.47 1 735.66 2 736.27 1 750.16 1 751.2 1 752.32 3 772.42 3 790.75 2 809.62 3 NAME: Phosphatidylserine 18 PRECURSORMZ: 838.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CC=CCC=CCC=CCC=CCCC(=O)OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(O)(=O)OCC(N)C(O)=O INCHI: InChI=1S/C46H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,32,34,42-43H,3-16,18,20,23-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b19-17-,22-21-,28-26-,34-32- INCHIKEY: InChIKey=HOYCASTVMCEOTP-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C46H82NO10P RETENTIONTIME: 30.11 IONMODE: Negative Links: MassBank UT002237; Comment: PrecursorMz=838.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 41 240.96 7 242.84 1 256.31 3 283.22 44 284.17 9 285.19 1 287.46 1 300.77 1 331.3 12 390.97 1 419.02 125 420.04 10 421.05 1 437.22 26 466.96 46 468.15 4 484.94 2 504.67 1 506.08 1 553.21 23 554.16 40 555.16 14 571.16 1 581.06 19 582.19 38 583.15 16 599.12 1 600.22 1 641.42 1 726.42 2 730.56 2 744.38 1 748.73 2 751.11 999 752.22 87 753.36 5 756.25 2 764.53 2 777.53 1 820.02 1 838.38 2 NAME: Phosphatidylserine 18 PRECURSORMZ: 836.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCC=CCCC(=O)OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(O)(=O)OCC(N)C(O)=O)=CCC=CCC=CCCCCC INCHI: InChI=1S/C46H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,32,34,42-43H,3-10,12,14-16,18,20,23-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b13-11-,19-17-,22-21-,28-26-,34-32- INCHIKEY: InChIKey=HOYCASTVMCEOTP-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C46H80NO10P RETENTIONTIME: 27.79 IONMODE: Negative Links: MassBank UT002238; Comment: PrecursorMz=836.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 31 267.77 5 282.56 2 283.19 57 284.18 25 286.31 4 329.13 16 340.98 5 418.99 188 420.03 30 421.35 7 437.06 18 438.08 6 439 7 464.93 53 465.73 10 482.65 7 522.14 4 524.39 9 594.09 2 668.4 15 718.09 11 748.38 88 749.04 999 750.1 130 751.3 11 752.18 7 766.79 2 772.22 7 818.67 2 835.59 23 836.28 80 NAME: Phosphatidylserine 18 PRECURSORMZ: 834.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(O)(=O)OCC(N)C(O)=O)CCCCCCCCC INCHI: InChI=1S/C46H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,42-43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32- INCHIKEY: InChIKey=HOYCASTVMCEOTP-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C46H78NO10P RETENTIONTIME: 20.11 IONMODE: Negative Links: MassBank UT002239; Comment: PrecursorMz=834.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 33 241 1 255.14 4 280.64 1 281.26 1 283.17 60 284.14 1 298.84 1 315.11 1 326.98 5 328.08 1 391.15 6 409.02 1 417.19 1 419.07 170 420.02 6 437.1 32 438.11 3 462.98 42 463.84 2 481.21 4 523.97 6 525 2 553.09 78 553.78 1 571.26 2 579.08 62 579.76 1 597.02 1 667.39 1 744.03 1 747.09 999 748.14 64 834.17 1 NAME: Phosphatidylserine 18 PRECURSORMZ: 788.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCC)CCC(OC(COC(CCC=CCCCCCCCCCCCCC)=O)COP(OCC(N)C(O)=O)(O)=O)=O INCHI: InChI=1S/C42H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,38-39H,3-26,28,30-37,43H2,1-2H3,(H,46,47)(H,48,49)/b29-27- INCHIKEY: InChIKey=HOYCASTVMCEOTP-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C42H80NO10P RETENTIONTIME: 31.49 IONMODE: Negative Links: MassBank UT002240; Comment: PrecursorMz=788.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 26 269.25 1 281.19 24 283.11 38 284.23 7 327.32 1 390.88 1 417.06 37 418.46 19 419.08 110 420.05 15 435.21 4 437.12 24 438.1 4 521.96 1 524.1 1 525.31 1 547.73 1 680.95 1 687.05 1 699.4 1 701.12 999 702.14 176 702.78 2 729.47 1 730.15 1 759.56 1 NAME: Phosphatidylserine 18 PRECURSORMZ: 786.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(C(CCC=CCCCCCCCCCCCCC)=O)C(COC(CCC=CCCCCCCCCCCCCC)=O)COP(OCC(N)C(O)=O)(O)=O INCHI: InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,38-39H,3-26,31-37,43H2,1-2H3,(H,46,47)(H,48,49)/b29-27-,30-28- INCHIKEY: InChIKey=HOYCASTVMCEOTP-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C42H78NO10P RETENTIONTIME: 21.48 IONMODE: Negative Links: MassBank UT002241; Comment: PrecursorMz=786.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 281.23 62 282.18 12 336.85 1 415.65 1 417.02 174 418.05 25 434.94 29 436.07 3 503.83 1 521.98 2 625 1 626.02 1 699.12 999 700.2 204 NAME: Phosphatidylserine 18 PRECURSORMZ: 814.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC)CCCCC=CCCC(OCC(OC(CCC=CCCCCCCCCCCCCCCC)=O)COP(OCC(C(O)=O)N)(O)=O)=O INCHI: InChI=1S/C44H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h29-32,40-41H,3-28,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b31-29-,32-30- INCHIKEY: InChIKey=HOYCASTVMCEOTP-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C44H82NO10P RETENTIONTIME: 30.65 IONMODE: Negative Links: MassBank UT002242; Comment: PrecursorMz=814.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 30 281.23 22 293.21 2 309.16 36 392.21 5 417.09 55 418.07 23 419.1 56 420.1 28 435.14 9 437.98 8 440.94 5 442.02 6 442.96 2 444.97 153 446.17 3 463.17 20 490.97 10 503.88 2 549.8 4 582.41 4 699.99 6 701.31 29 702.29 2 725.05 39 726.08 304 727.11 999 728.21 455 731.2 4 782.27 7 796.87 4 NAME: Phosphatidylserine 18 PRECURSORMZ: 804.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(N)C(C)=O)OP(O)(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCCC)COC(CCC=CCCCCCCCCCCCCC)=O INCHI: InChI=1S/C45H76NO9P/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-37-45(49)55-42(39-53-56(50,51)54-40-43(46)41(3)47)38-52-44(48)36-34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h8,10,14,16,20-21,25,27,30-33,42-43H,4-7,9,11-13,15,17-19,22-24,26,28-29,34-40,46H2,1-3H3,(H,50,51)/b10-8-,16-14-,21-20-,27-25-,32-30-,33-31- INCHIKEY: InChIKey=HOYCASTVMCEOTP-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C45H76NO9P RETENTIONTIME: 16.75 IONMODE: Negative Links: MassBank UT002243; Comment: PrecursorMz=804.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 255.07 57 256.18 13 283.15 13 284.77 22 326.99 16 391.09 130 392.29 10 409.03 19 410.12 23 463.13 31 564.82 13 719.05 999 720.08 491 731.87 28 806.37 21 NAME: Phosphatidylserine 18 PRECURSORMZ: 844.61 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NC(COP(OCC(OC(CCCCCCCCCCCCCCCCCCCCC)=O)COC(CCC=CCCCCCCCCCCCCC)=O)(O)=O)C(O)=O INCHI: InChI=1S/C46H88NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h31,33,42-43H,3-30,32,34-41,47H2,1-2H3,(H,50,51)(H,52,53)/b33-31- INCHIKEY: InChIKey=HOYCASTVMCEOTP-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C46H88NO10P RETENTIONTIME: 51.32 IONMODE: Negative Links: MassBank UT002244; Comment: PrecursorMz=844.61, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 21 282.36 4 311.58 30 337.32 8 339.19 90 340.14 12 417.23 8 418.96 22 431.15 7 435.26 5 445.17 10 446.98 19 474.04 22 475.2 172 476.2 7 481.71 6 493.12 7 757.12 999 758.16 220 780.78 62 784.18 17 844.6 25 NAME: Phosphatidylserine 18 PRECURSORMZ: 832.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC=CCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)CCCC INCHI: InChI=1S/C46H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31-34,42-43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32- INCHIKEY: InChIKey=HOYCASTVMCEOTP-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C46H76NO10P RETENTIONTIME: 15.33 IONMODE: Negative Links: MassBank UT002245; Comment: PrecursorMz=832.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 281.2 51 282.32 11 283.17 4 297.04 15 327.07 6 417 150 418.2 16 435.19 28 462.99 35 463.79 7 522 7 551.43 2 553.1 56 571.23 2 576.91 54 577.75 5 744.99 999 746.18 191 750.62 2 758.1 7 NAME: Phosphatidylserine 19 PRECURSORMZ: 848.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCC(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(O)(=O)OCC(N)C(O)=O)CCCC INCHI: InChI=1S/C47H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(50)58-43(41-56-59(53,54)57-42-44(48)47(51)52)40-55-45(49)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,33,35,43-44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-32,34,36-42,48H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,13-11-,19-17-,23-22-,29-27-,35-33- INCHIKEY: InChIKey=HOYCASTVMCEOTP-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C47H80NO10P RETENTIONTIME: 27.68 IONMODE: Negative Links: MassBank UT002246; Comment: PrecursorMz=848.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 24 283.39 4 296.76 3 303.19 18 328 2 330.91 1 418.54 1 429.27 2 432.98 7 434.22 1 462.95 3 480.05 3 534.2 2 706.85 4 747.12 13 747.75 3 750.28 16 761.11 56 762.08 11 766.12 999 767.1 4 772.93 2 797.97 5 807.47 2 810.68 1 NAME: Phosphatidylserine 20 PRECURSORMZ: 854.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP(OCC(COC(CCC=CCC=CCC=CCC=CCCCCCC)=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)(O)=O)(N)C(O)=O INCHI: InChI=1S/C48H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27-30,33-36,44-45H,3-4,6,8-10,12,15,18,21,25-26,31-32,37-43,49H2,1-2H3,(H,52,53)(H,54,55)/b7-5-,13-11-,16-14-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- INCHIKEY: InChIKey=HOYCASTVMCEOTP-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C48H74NO10P RETENTIONTIME: 9.72 IONMODE: Negative Links: MassBank UT002247; Comment: PrecursorMz=854.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 259.16 17 283.12 50 439.16 125 440.18 35 462.12 24 462.9 40 481.12 13 482.11 6 550.97 27 677.59 22 723.83 13 731.17 14 767.03 999 768.07 332 802.55 14 NAME: Phosphatidylserine 22 PRECURSORMZ: 878.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CCC=CCC=CCC=CCCC(=O)OCC(OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)COP(O)(=O)OCC(C(O)=O)N)CC=CCC=CCC INCHI: InChI=1S/C50H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,46-47H,3-4,9-10,15-16,21-22,27-28,33-34,39-45,51H2,1-2H3,(H,54,55)(H,56,57)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- INCHIKEY: InChIKey=HOYCASTVMCEOTP-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C50H74NO10P RETENTIONTIME: 8.75 IONMODE: Negative Links: MassBank UT002248; Comment: PrecursorMz=878.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 283.24 24 327.25 44 463.01 227 480.81 19 568.06 3 790.99 999 792.05 6 802.82 7 NAME: Sphingomyelin d18 PRECURSORMZ: 763.6 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC(O)C(COP([O-1])(=O)OCC[N+1](C)(C)C)NC(CCCCCCCCCCCCCCC)=O)CCCCCCCCCCCCC INCHI: InChI=1S/C39H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37-38,42H,6-36H2,1-5H3,(H-,40,43,44,45)/t37-,38+/m1/s1 INCHIKEY: InChIKey=HOYCASTVMCEOTP-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C39H81N2O6P RETENTIONTIME: 23.35 IONMODE: Negative Links: MassBank UT002249; CAS 105976-74-7; LIPIDBANK PSP3095; Comment: PrecursorMz=763.6, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 255.54 25 257.42 24 281.29 19 301.16 67 317.08 25 319.2 12 328.13 12 332.29 32 418.96 32 449.21 31 463.65 18 471.21 28 478.09 13 499.65 42 558.78 26 586.19 27 674.31 57 676.15 249 677.12 14 689.37 999 702.74 26 704.36 11 746.36 30 NAME: Sphingomyelin d18 PRECURSORMZ: 791.63 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(P([O-1])(=O)OCC[N+1](C)(C)C)CC(NC(CCCCCCCCCCCCCCCCC)=O)C(CCCCCCCCCCCCCCC)O INCHI: InChI=1S/C41H85N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h39-40,44H,6-38H2,1-5H3,(H-,42,45,46,47)/t39-,40+/m1/s1 INCHIKEY: InChIKey=HOYCASTVMCEOTP-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C41H85N2O6P RETENTIONTIME: 32.02 IONMODE: Negative Links: MassBank UT002250; CAS 54353-32-1; Comment: PrecursorMz=791.63, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 280.96 6 283.13 34 284.05 13 285.2 15 328.16 2 329.22 4 331.73 5 365.83 3 418.24 5 418.98 6 420.04 20 421.02 7 422.01 14 422.93 5 438.22 13 463.42 6 646.44 4 701.95 80 703.06 183 704.12 305 705.29 41 717.37 999 748.64 3 NAME: Sphingomyelin d18 PRECURSORMZ: 761.58 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(OP([O-1])(=O)OCC[N+1](C)(C)C)C(NC(=O)CCCCCCCCCCCCCCC)C(O)C=CCCCCCCCCCCCCC INCHI: InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+/t37-,38+/m1/s1 INCHIKEY: InChIKey=YMYKMSAZEZQEER-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C39H79N2O6P RETENTIONTIME: 19.69 IONMODE: Negative Links: MassBank UT002251; CAS 536-14-1; LIPIDBANK PSP8006; Comment: PrecursorMz=761.58, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 243.2 13 255.15 418 269.24 35 283.05 375 301.11 10 302.94 28 309.01 12 315.17 32 327.1 611 329.88 8 436.06 6 437.16 19 452.18 325 523.77 74 583.54 14 629.3 7 676.65 21 679.65 5 687.23 999 688.64 5 701.53 5 726.49 7 NAME: Sphingomyelin d18 PRECURSORMZ: 789.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CC(C(COP([O-1])(=O)OCC[N+1](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC)O)CCCCCCCCCCCCC INCHI: InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b34-32+/t39-,40+/m1/s1 INCHIKEY: InChIKey=YMYKMSAZEZQEER-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C41H83N2O6P RETENTIONTIME: 28.21 IONMODE: Negative Links: MassBank UT002252; CAS 54336-69-5; LIPIDBANK PSP8005; Comment: PrecursorMz=789.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 283.33 1 644.2 1 715.34 999 716.01 2 728.72 1 730.24 5 775.92 1 NAME: Sphingomyelin d18 PRECURSORMZ: 817.64 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC)CCCCCCCCCC=CC(C(NC(=O)CCCCCCCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)O INCHI: InChI=1S/C43H87N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h34,36,41-42,46H,6-33,35,37-40H2,1-5H3,(H-,44,47,48,49)/b36-34+/t41-,42+/m1/s1 INCHIKEY: InChIKey=YMYKMSAZEZQEER-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C43H87N2O6P RETENTIONTIME: 38.64 IONMODE: Negative Links: MassBank UT002253; Comment: PrecursorMz=817.64, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 628.14 26 683.52 11 684.63 24 743.4 999 744.45 12 757.53 37 781.41 25 786.97 27 NAME: Sphingomyelin d18 PRECURSORMZ: 845.68 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC=CC(O)C(NC(CCCCCCCCCCCCCCCCCCCCC)=O)COP([O-1])(=O)OCC[N+1](C)(C)C)CCCC INCHI: InChI=1S/C45H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h36,38,43-44,48H,6-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b38-36+/t43-,44+/m1/s1 INCHIKEY: InChIKey=YMYKMSAZEZQEER-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C45H91N2O6P RETENTIONTIME: 44.56 IONMODE: Negative Links: MassBank UT002254; Comment: PrecursorMz=845.68, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 291.25 4 368.38 6 404 7 408.48 13 417.76 4 480.18 4 532.47 4 625.33 9 726.64 2 744.39 2 771.4 999 786.44 7 808.32 28 809.26 36 810.31 22 826.58 6 827.92 5 846.16 14 NAME: Sphingomyelin d18 PRECURSORMZ: 759.57 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCC)CCCCCCCCCCC(=O)NC(COP([O-1])(=O)OCC[N+1](C)(C)C)C(O)C=CCCC=CCCCCCCCCC INCHI: InChI=1S/C39H77N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h22,24,30,32,37-38,42H,6-21,23,25-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b24-22+,32-30+/t37-,38+/m1/s1 INCHIKEY: InChIKey=YMYKMSAZEZQEER-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C39H77N2O6P RETENTIONTIME: 13.67 IONMODE: Negative Links: MassBank UT002255; LIPIDBANK PSP8007; Comment: PrecursorMz=759.57, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 283.4 8 452.43 17 676.63 9 685.28 999 685.89 10 694.67 11 699.46 8 700.46 8 NAME: Sphingomyelin d18 PRECURSORMZ: 787.6 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OC(C=CCCC=CCCCCCCCCC)C(COP([O-1])(=O)OCC[N+1](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC INCHI: InChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h24,26,32,34,39-40,44H,6-23,25,27-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b26-24+,34-32+/t39-,40+/m1/s1 INCHIKEY: InChIKey=YMYKMSAZEZQEER-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C41H81N2O6P RETENTIONTIME: 20.68 IONMODE: Negative Links: MassBank UT002256; Comment: PrecursorMz=787.6, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 21 281.2 17 282.16 6 417.07 48 418.14 11 419.23 1 435.16 9 436.07 4 437.07 2 516.92 1 521.8 1 625.1 2 682.64 1 699.08 118 700.1 224 701.13 42 713.32 999 713.99 2 726.55 6 727.17 4 728.1 2 744.74 2 NAME: Phosphatidylcholine 14 PRECURSORMZ: 788.54 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP([O-1])(=O)OCC(OC(=O)CCC=CCC=CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)[N+1](C)(C)C INCHI: InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h21,23,27,29,38H,6-20,22,24-26,28,30-37H2,1-5H3/b23-21-,29-27- INCHIKEY: InChIKey=YMYKMSAZEZQEER-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C40H76NO8P RETENTIONTIME: 13.33 IONMODE: Negative Links: MassBank UT002472; Comment: PrecursorMz=788.54, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 279.12 12 280.04 3 281.02 3 284.33 3 294.1 2 304.49 1 324.73 6 326.97 4 328.21 2 459.06 3 477.38 2 501.29 2 502.62 5 524.15 2 525.66 1 582.28 2 680.74 1 714.12 999 714.88 3 728.92 7 NAME: Phosphatidylcholine 14 PRECURSORMZ: 814.55 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP([O-1])(=O)OCC(OC(=O)CCC=CCC=CCC=CCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)[N+1](C)(C)C INCHI: InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h20-21,23,25,29,31,40H,6-19,22,24,26-28,30,32-39H2,1-5H3/b21-20-,25-23-,31-29- INCHIKEY: InChIKey=YMYKMSAZEZQEER-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C42H78NO8P RETENTIONTIME: 14.78 IONMODE: Negative Links: MassBank UT002473; Comment: PrecursorMz=814.55, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 277.04 2 279.33 20 301.37 12 304.95 6 459.99 4 480.17 8 490.89 11 580.51 4 609.46 3 652.9 41 733.06 5 740.16 999 741.12 6 755.36 15 764.08 772 765.2 41 NAME: Phosphatidylcholine 14 PRECURSORMZ: 812.54 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP([O-1])(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)COC(=O)CCCCCCCCCCCCC)[N+1](C)(C)C INCHI: InChI=1S/C42H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h16,18,20-21,23,25,29,31,40H,6-15,17,19,22,24,26-28,30,32-39H2,1-5H3/b18-16-,21-20-,25-23-,31-29- INCHIKEY: InChIKey=YMYKMSAZEZQEER-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C42H76NO8P RETENTIONTIME: 12.22 IONMODE: Negative Links: MassBank UT002474; Comment: PrecursorMz=812.54, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 303.34 13 505.97 5 633.57 5 738.06 999 738.79 11 762.34 16 763.19 4 769.46 11 NAME: Phosphatidylcholine 14 PRECURSORMZ: 810.53 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP([O-1])(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCCC)COC(=O)CCCCCCCCCCCCC)[N+1](C)(C)C INCHI: InChI=1S/C42H74NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h10,12,16,18,20-21,23,25,29,31,40H,6-9,11,13-15,17,19,22,24,26-28,30,32-39H2,1-5H3/b12-10-,18-16-,21-20-,25-23-,31-29- INCHIKEY: InChIKey=YMYKMSAZEZQEER-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C42H74NO8P RETENTIONTIME: 9.4 IONMODE: Negative Links: MassBank UT002475; Comment: PrecursorMz=810.53, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 281.09 19 347.13 14 419.17 29 505.9 47 569.55 29 731.87 14 736.07 999 737.06 29 743.86 87 760.56 14 NAME: Phosphatidylcholine 15 PRECURSORMZ: 778.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCC)CCCCCCCCC(=O)OCC(OC(CCCCCCCCCCCCCCC)=O)COP([O-1])(=O)OCC[N+1](C)(C)C INCHI: InChI=1S/C39H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40(3,4)5)35-45-38(41)31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37H,6-36H2,1-5H3 INCHIKEY: InChIKey=YMYKMSAZEZQEER-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C39H78NO8P RETENTIONTIME: 22.84 IONMODE: Negative Links: MassBank UT002476; Comment: PrecursorMz=778.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 254.91 7 259.18 13 301.19 16 303.47 5 329.27 15 405.12 3 469.06 5 545.66 41 695.98 3 704.13 999 705.01 2 713.6 4 745.73 8 NAME: Phosphatidylcholine 15 PRECURSORMZ: 776.55 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCC)CCCCCCCCC(=O)OCC(OC(CCC=CCCCCCCCCCCC)=O)COP([O-1])(=O)OCC[N+1](C)(C)C INCHI: InChI=1S/C39H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40(3,4)5)35-45-38(41)31-29-27-25-23-21-19-17-15-13-11-9-7-2/h26,28,37H,6-25,27,29-36H2,1-5H3/b28-26- INCHIKEY: InChIKey=YMYKMSAZEZQEER-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C39H76NO8P RETENTIONTIME: 15.6 IONMODE: Negative Links: MassBank UT002477; Comment: PrecursorMz=776.55, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 257.14 70 267.35 27 316.33 27 327.16 75 328.26 43 328.9 16 418.18 32 694.17 82 694.9 64 702.06 999 716.12 38 717.07 40 724.24 56 749.01 80 NAME: Phosphatidylcholine 15 PRECURSORMZ: 802.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC(OCC(OC(=O)CCC=CCC=CCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)=O)CCCCC INCHI: InChI=1S/C41H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42(3,4)5)37-47-40(43)33-31-29-27-25-23-19-17-15-13-11-9-7-2/h22,24,28,30,39H,6-21,23,25-27,29,31-38H2,1-5H3/b24-22-,30-28- INCHIKEY: InChIKey=YMYKMSAZEZQEER-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C41H78NO8P RETENTIONTIME: 16.64 IONMODE: Negative Links: MassBank UT002478; Comment: PrecursorMz=802.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 278.82 6 309.21 6 715.04 9 728.08 999 728.87 10 742.97 11 770.16 4 NAME: Phosphatidylcholine 15 PRECURSORMZ: 826.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP([O-1])(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)COC(=O)CCCCCCCCCCCCCC)[N+1](C)(C)C INCHI: InChI=1S/C43H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-19-17-15-13-11-9-7-2/h16,18,21-22,24,26,30,32,41H,6-15,17,19-20,23,25,27-29,31,33-40H2,1-5H3/b18-16-,22-21-,26-24-,32-30- INCHIKEY: InChIKey=YMYKMSAZEZQEER-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C43H78NO8P RETENTIONTIME: 14.89 IONMODE: Negative Links: MassBank UT002479; Comment: PrecursorMz=826.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 303.24 17 447.12 16 505.15 6 544.78 9 742.55 12 751.58 161 752.25 999 753.3 22 762.64 5 765.04 143 766.22 119 767.35 19 775.89 7 NAME: Phosphatidylcholine 15 PRECURSORMZ: 824.55 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP([O-1])(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCCC)COC(=O)CCCCCCCCCCCCCC)[N+1](C)(C)C INCHI: InChI=1S/C43H76NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-19-17-15-13-11-9-7-2/h10,12,16,18,21-22,24,26,30,32,41H,6-9,11,13-15,17,19-20,23,25,27-29,31,33-40H2,1-5H3/b12-10-,18-16-,22-21-,26-24-,32-30- INCHIKEY: InChIKey=ODCWYMIRDDJXKW-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H76NO8P RETENTIONTIME: 11.79 IONMODE: Negative Links: MassBank UT002480; Comment: PrecursorMz=824.55, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 329.21 10 330.29 10 341.14 32 382 17 503.98 11 558.01 20 591.12 20 750.07 999 750.82 31 765.2 30 780.68 20 NAME: Phosphatidylcholine 15 PRECURSORMZ: 850.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O INCHI: InChI=1S/C45H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,26,28,32,34,43H,6-7,9,11-13,15,17-19,22,25,27,29-31,33,35-42H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,28-26-,34-32- INCHIKEY: InChIKey=ODCWYMIRDDJXKW-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H78NO8P RETENTIONTIME: 13.37 IONMODE: Negative Links: MassBank UT002482; Comment: PrecursorMz=850.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 563.31 9 709.17 15 768.07 24 776.14 999 790.22 67 792.04 10 793.01 33 NAME: Phosphatidylcholine 16 PRECURSORMZ: 792.57 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC)CCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(CCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3 INCHIKEY: InChIKey=ODCWYMIRDDJXKW-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C40H80NO8P RETENTIONTIME: 27 IONMODE: Negative Links: MassBank UT002483; CAS 2644-64-6; LIPIDBANK PGP2015; Comment: PrecursorMz=792.57, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 255.18 8 283.14 4 284.69 1 303.09 2 309.07 1 310.28 1 311.29 1 326.66 1 327.65 1 329.19 12 330.22 1 480.28 1 481.29 1 506.3 1 507.9 1 647.27 1 718.14 999 718.84 2 733.14 7 NAME: Phosphatidylcholine 16 PRECURSORMZ: 790.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC)CCCCCC(OCC(OC(CCC=CCCCCCCCCCCC)=O)COP(OCC[N+1](C)(C)C)([O-1])=O)=O INCHI: InChI=1S/C40H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h27,29,38H,6-26,28,30-37H2,1-5H3/b29-27- INCHIKEY: InChIKey=ODCWYMIRDDJXKW-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C40H78NO8P RETENTIONTIME: 18.6 IONMODE: Negative Links: MassBank UT002484; Comment: PrecursorMz=790.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 29 231.14 1 253.13 8 255.09 3 279.07 1 281.21 13 282.03 2 283.24 2 284.57 1 285.24 2 286.26 1 327.14 2 328.07 2 329.11 31 330.07 1 391.2 1 460.37 1 477.55 2 478.23 11 479.51 2 480.44 1 504.47 1 523.23 1 524.13 1 525.66 1 671.37 1 708.25 1 716.09 999 716.85 2 731.08 7 NAME: Phosphatidylcholine 16 PRECURSORMZ: 818.39 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(C(=O)CCC=CCCCCCCCCCCCCC)C(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(=O)CCCCCCCCCCCCCCC 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/h29,31,40H,6-28,30,32-39H2,1-5H3/b31-29- INCHIKEY: InChIKey=ODCWYMIRDDJXKW-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H82NO8P RETENTIONTIME: 25.45 IONMODE: Negative Links: MassBank UT002486; Comment: PrecursorMz=818.39, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 255.12 1 281.14 7 310.15 1 391.29 1 480.17 1 699.2 1 744.24 999 745.14 1 759.07 4 NAME: Phosphatidylcholine 16 PRECURSORMZ: 816.03 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP([O-1])(=O)OCC(OC(=O)CCC=CCC=CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)[N+1](C)(C)C INCHI: InChI=1S/C42H80NO8P/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/h23,25,29,31,40H,6-22,24,26-28,30,32-39H2,1-5H3/b25-23-,31-29- INCHIKEY: InChIKey=ODCWYMIRDDJXKW-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H80NO8P RETENTIONTIME: 19.75 IONMODE: Negative Links: MassBank UT002487; Comment: PrecursorMz=816.03, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 255.07 1 279.13 5 391.08 1 480.48 1 546.21 1 642.25 1 671.11 1 698.52 1 742.12 999 742.85 3 756.92 5 NAME: Phosphatidylcholine 16 PRECURSORMZ: 814.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP([O-1])(=O)OCC(OC(=O)CCC=CCC=CCC=CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)[N+1](C)(C)C INCHI: InChI=1S/C42H78NO8P/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/h18,20,23,25,29,31,40H,6-17,19,21-22,24,26-28,30,32-39H2,1-5H3/b20-18-,25-23-,31-29- INCHIKEY: InChIKey=ODCWYMIRDDJXKW-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H78NO8P RETENTIONTIME: 16.45 IONMODE: Negative Links: MassBank UT002488; Comment: PrecursorMz=814.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 255.14 4 277.16 9 301.08 1 668.96 1 695.12 3 740.13 999 740.77 5 754.62 6 755.24 3 NAME: Phosphatidylcholine 16 PRECURSORMZ: 842.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCC)CCCC=CCC=CCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(CCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h21-22,25,27,31,33,42H,6-20,23-24,26,28-30,32,34-41H2,1-5H3/b22-21-,27-25-,33-31- INCHIKEY: InChIKey=ODCWYMIRDDJXKW-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H82NO8P RETENTIONTIME: 21.45 IONMODE: Negative Links: MassBank UT002489; Comment: PrecursorMz=842.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 255.16 2 281.32 1 305.25 6 328.86 1 440.91 1 480.25 2 530.14 1 631.91 1 697.25 1 723.38 1 768.15 999 768.87 4 783.12 5 792.13 9 NAME: Phosphatidylcholine 16 PRECURSORMZ: 840.22 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(CCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h16,18,21-22,25,27,31,33,42H,6-15,17,19-20,23-24,26,28-30,32,34-41H2,1-5H3/b18-16-,22-21-,27-25-,33-31- INCHIKEY: InChIKey=ODCWYMIRDDJXKW-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H80NO8P RETENTIONTIME: 18.12 IONMODE: Negative Links: MassBank UT002490; Comment: PrecursorMz=840.22, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 255.17 2 303.23 12 480.27 1 528.04 1 695.12 1 766.18 999 781.08 5 NAME: Phosphatidylcholine 16 PRECURSORMZ: 838.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCC)C(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O INCHI: InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h10,12,16,18,21-22,25,27,31,33,42H,6-9,11,13-15,17,19-20,23-24,26,28-30,32,34-41H2,1-5H3/b12-10-,18-16-,22-21-,27-25-,33-31- INCHIKEY: InChIKey=ODCWYMIRDDJXKW-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H78NO8P RETENTIONTIME: 14.52 IONMODE: Negative Links: MassBank UT002491; Comment: PrecursorMz=838.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 255.14 1 301.05 6 303.06 1 331.18 1 480.26 2 528.46 1 719.09 1 764.08 999 764.85 2 779.06 8 NAME: Phosphatidylcholine 16 PRECURSORMZ: 866.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(=O)CCCCCCCCCCCCCCC)=CCC=CCC=CCCCCC INCHI: InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h14,16,20-21,23-24,27,29,33,35,44H,6-13,15,17-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b16-14-,21-20-,24-23-,29-27-,35-33- INCHIKEY: InChIKey=ODCWYMIRDDJXKW-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H82NO8P RETENTIONTIME: 18.5 IONMODE: Negative Links: MassBank UT002492; CAS 202647-91-4; Comment: PrecursorMz=866.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 255.36 4 280.96 3 329.27 4 562.33 5 765.16 1 790.06 2 791.49 24 792.23 999 807.16 4 846.35 4 NAME: Phosphatidylcholine 16 PRECURSORMZ: 864.58 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)CCCCCCC INCHI: InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,33,35,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,29-27-,35-33- INCHIKEY: InChIKey=ODCWYMIRDDJXKW-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H80NO8P RETENTIONTIME: 16.67 IONMODE: Negative Links: MassBank UT002493; CAS 83306-24-5; LIPIDBANK PGP3017; Comment: PrecursorMz=864.58, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 327.31 2 462.37 1 480 1 719.1 1 745.14 1 790.02 999 790.82 4 805.08 8 NAME: Phosphatidylcholine 16 PRECURSORMZ: 788.55 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(OP(OCC[N+1](C)(C)C)([O-1])=O)C(COC(=O)CCC=CCCCCCCCCCCC)OC(CCC=CCCCCCCCCCCC)=O INCHI: InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h26-29,38H,6-25,30-37H2,1-5H3/b28-26-,29-27- INCHIKEY: InChIKey=ODCWYMIRDDJXKW-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C40H76NO8P RETENTIONTIME: 12.77 IONMODE: Negative Links: MassBank UT002494; Comment: PrecursorMz=788.55, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 21 276.27 61 279.27 38 280.2 52 283.04 56 284.16 80 285.09 15 294.15 39 303.15 15 303.96 18 324.97 20 328.1 35 422.62 15 477.24 11 636.12 30 714.08 999 714.99 25 726.28 14 729.18 32 738.15 30 752.87 8 788.95 8 NAME: Phosphatidylcholine 16 PRECURSORMZ: 816.58 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CC(OC(=O)CCC=CCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)C(=O)CCC=CCCCCCCCCCCC INCHI: InChI=1S/C42H80NO8P/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/h28-31,40H,6-27,32-39H2,1-5H3/b30-28-,31-29- INCHIKEY: InChIKey=ODCWYMIRDDJXKW-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H80NO8P RETENTIONTIME: 17.66 IONMODE: Negative Links: MassBank UT002495; Comment: PrecursorMz=816.58, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 281.33 24 282.17 8 283.32 8 307.4 8 308.24 8 309.13 2 326.95 27 329.18 8 407.21 3 488.28 5 504.86 11 582.63 4 654.9 9 742.25 999 743.37 18 756.41 5 NAME: Phosphatidylcholine 16 PRECURSORMZ: 814.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP(OCC(COC(=O)CCC=CCCCCCCCCCCC)OC(=O)CCC=CCC=CCCCCCCCCCC)([O-1])=O)[N+1](C)(C)C INCHI: InChI=1S/C42H78NO8P/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/h23,25,28-31,40H,6-22,24,26-27,32-39H2,1-5H3/b25-23-,30-28-,31-29- INCHIKEY: InChIKey=LNOOSYCKMKZOJB-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C42H78NO8P RETENTIONTIME: 13.51 IONMODE: Negative Links: MassBank UT002496; Comment: PrecursorMz=814.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 27 253.2 3 255.23 1 279.05 6 282.85 1 284.17 1 305.28 2 306.33 1 326.97 3 328.29 1 460.01 1 477.91 1 486.08 1 502.32 1 503.02 1 505.17 3 525.12 1 559.08 1 576.79 2 577.49 1 652.74 1 727.4 1 740.11 999 740.78 3 753.56 1 755.06 5 764.23 2 796.94 2 NAME: Phosphatidylcholine 16 PRECURSORMZ: 812.54 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COC(=O)CCC=CCCCCCCCCCCC)(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCC=CCC=CCC=CCCCCCCC INCHI: InChI=1S/C42H76NO8P/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/h18,20,23,25,28-31,40H,6-17,19,21-22,24,26-27,32-39H2,1-5H3/b20-18-,25-23-,30-28-,31-29- INCHIKEY: InChIKey=LNOOSYCKMKZOJB-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C42H76NO8P RETENTIONTIME: 10.48 IONMODE: Negative Links: MassBank UT002497; Comment: PrecursorMz=812.54, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 303.87 17 481.52 8 500.92 17 502.29 16 604.56 19 711.42 16 727.36 24 738.18 999 762.5 25 NAME: Phosphatidylcholine 16 PRECURSORMZ: 838.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(=O)CCC=CCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)=O INCHI: InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h16,18,21-22,25,27,30-33,42H,6-15,17,19-20,23-24,26,28-29,34-41H2,1-5H3/b18-16-,22-21-,27-25-,32-30-,33-31- INCHIKEY: InChIKey=LNOOSYCKMKZOJB-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C44H78NO8P RETENTIONTIME: 12.32 IONMODE: Negative Links: MassBank UT002498; Comment: PrecursorMz=838.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 259.43 6 285.2 4 478.47 5 764.09 999 764.84 1 778.02 6 779.14 11 787.97 25 NAME: Phosphatidylcholine 16 PRECURSORMZ: 836.55 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCC=CCCC(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)=O)CCCCCCC INCHI: InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h10,12,16,18,21-22,25,27,30-33,42H,6-9,11,13-15,17,19-20,23-24,26,28-29,34-41H2,1-5H3/b12-10-,18-16-,22-21-,27-25-,32-30-,33-31- INCHIKEY: InChIKey=LNOOSYCKMKZOJB-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C44H76NO8P RETENTIONTIME: 9.21 IONMODE: Negative Links: MassBank UT002499; Comment: PrecursorMz=836.55, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 660.46 26 689.82 60 716.94 38 719.18 19 749.6 108 750.45 22 762.22 999 775.96 47 778.02 50 815.81 17 838.14 76 NAME: Phosphatidylcholine 16 PRECURSORMZ: 862.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCC)CCCCCC=CCCC(=O)OCC(COP([O-1])(=O)OCC[N+1](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C46H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,32-35,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-31,36-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,29-27-,34-32-,35-33- INCHIKEY: InChIKey=LNOOSYCKMKZOJB-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C46H78NO8P RETENTIONTIME: 10.81 IONMODE: Negative Links: MassBank UT002500; Comment: PrecursorMz=862.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 283.16 1 744.36 4 788.13 999 802.86 11 803.69 1 811.96 4 NAME: Phosphatidylcholine 17 PRECURSORMZ: 830.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP([O-1])(=O)OCC(OC(=O)CCC=CCC=CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC)[N+1](C)(C)C INCHI: InChI=1S/C43H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h24,26,30,32,41H,6-23,25,27-29,31,33-40H2,1-5H3/b26-24-,32-30- INCHIKEY: InChIKey=LNOOSYCKMKZOJB-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C43H82NO8P RETENTIONTIME: 23.68 IONMODE: Negative Links: MassBank UT002502; Comment: PrecursorMz=830.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 269.1 4 279.1 9 283.44 1 391.35 1 404.94 1 415.39 1 419.44 1 494.07 1 685.17 1 748.17 1 756.09 999 756.86 3 768.62 1 769.39 1 770.23 2 771.13 4 787.3 1 NAME: Phosphatidylcholine 17 PRECURSORMZ: 856.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCCCCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(CCC=CCC=CCC=CCCCCCCCCC)=O INCHI: InChI=1S/C45H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h22-23,26,28,32,34,43H,6-21,24-25,27,29-31,33,35-42H2,1-5H3/b23-22-,28-26-,34-32- INCHIKEY: InChIKey=LNOOSYCKMKZOJB-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C45H84NO8P RETENTIONTIME: 24.82 IONMODE: Negative Links: MassBank UT002503; Comment: PrecursorMz=856.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 284.21 6 296.71 6 419 22 420.07 29 505.86 5 546.2 9 572.92 15 731.98 18 769.17 35 774.09 19 782.23 999 790.3 4 791.56 8 796.99 10 NAME: Phosphatidylcholine 17 PRECURSORMZ: 854.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(CCCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C45H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h16,18,22-23,26,28,32,34,43H,6-15,17,19-21,24-25,27,29-31,33,35-42H2,1-5H3/b18-16-,23-22-,28-26-,34-32- INCHIKEY: InChIKey=LNOOSYCKMKZOJB-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C45H82NO8P RETENTIONTIME: 21.7 IONMODE: Negative Links: MassBank UT002504; Comment: PrecursorMz=854.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 269.28 4 303.18 2 767.13 4 772.04 4 778.31 9 780.16 999 793.05 18 794.01 6 794.86 3 829.15 3 NAME: Phosphatidylcholine 17 PRECURSORMZ: 852.57 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCCCCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O INCHI: InChI=1S/C45H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h10,12,16,18,22-23,26,28,32,34,43H,6-9,11,13-15,17,19-21,24-25,27,29-31,33,35-42H2,1-5H3/b12-10-,18-16-,23-22-,28-26-,34-32- INCHIKEY: InChIKey=LNOOSYCKMKZOJB-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C45H80NO8P RETENTIONTIME: 17.74 IONMODE: Negative Links: MassBank UT002505; Comment: PrecursorMz=852.57, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 281.2 37 301.36 9 778.11 999 778.8 22 792.07 517 793.1 39 795.07 11 NAME: Phosphatidylcholine 17 PRECURSORMZ: 878.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCC)CCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C47H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3,4)5)43-53-46(49)39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,28,30,34,36,45H,6-7,9,11-13,15,17-19,21,23,26-27,29,31-33,35,37-44H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,30-28-,36-34- INCHIKEY: InChIKey=LNOOSYCKMKZOJB-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C47H82NO8P RETENTIONTIME: 20.25 IONMODE: Negative Links: MassBank UT002506; Comment: PrecursorMz=878.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 2 791.03 57 804.16 999 NAME: Phosphatidylcholine 17 PRECURSORMZ: 828.57 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP(OCC(COC(=O)CCC=CCCCCCCCCCCCC)OC(=O)CCC=CCC=CCCCCCCCCCC)([O-1])=O)[N+1](C)(C)C INCHI: InChI=1S/C43H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h24,26,29-32,41H,6-23,25,27-28,33-40H2,1-5H3/b26-24-,31-29-,32-30- INCHIKEY: InChIKey=LNOOSYCKMKZOJB-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C43H80NO8P RETENTIONTIME: 16.26 IONMODE: Negative Links: MassBank UT002507; Comment: PrecursorMz=828.57, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 255.38 3 261.69 1 267.14 2 279.01 5 281.36 5 391.39 3 462.75 2 517.98 4 630.99 4 636.5 2 740.56 19 741.22 9 745.97 2 754.12 999 755.08 5 769.54 5 771.1 1 777.96 3 NAME: Phosphatidylcholine 17 PRECURSORMZ: 826.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP(OCC(COC(=O)CCC=CCC=CCCCCCCCCC)OC(=O)CCC=CCC=CCCCCCCCCCC)([O-1])=O)[N+1](C)(C)C INCHI: InChI=1S/C43H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h23-26,29-32,41H,6-22,27-28,33-40H2,1-5H3/b25-23-,26-24-,31-29-,32-30- INCHIKEY: InChIKey=LNOOSYCKMKZOJB-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C43H78NO8P RETENTIONTIME: 12.07 IONMODE: Negative Links: MassBank UT002508; Comment: PrecursorMz=826.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 279.12 21 303.37 16 347.1 19 751.57 54 752.2 999 753.2 25 762.47 19 765.53 18 766.35 62 777.17 55 810.48 25 NAME: Phosphatidylcholine 18 PRECURSORMZ: 820.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCCCCCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCCCCCCCCCCCCCC INCHI: InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3 INCHIKEY: InChIKey=LNOOSYCKMKZOJB-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C42H84NO8P RETENTIONTIME: 35.87 IONMODE: Negative Links: MassBank UT002509; CAS 10589-48-7; Comment: PrecursorMz=820.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 255.25 6 283.28 2 304.03 1 311.1 5 329.14 6 330.18 2 462.35 1 508.15 2 581.85 1 626.53 1 656.67 1 701.36 1 732.24 1 733.25 1 737.87 1 746.14 999 746.92 1 760.88 3 761.52 2 762.49 1 770.07 1 774.9 1 NAME: Phosphatidylcholine 18 PRECURSORMZ: 846.62 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC)CCCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(CCCCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h31,33,42H,6-30,32,34-41H2,1-5H3/b33-31- INCHIKEY: InChIKey=LNOOSYCKMKZOJB-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C44H86NO8P RETENTIONTIME: 33.81 IONMODE: Negative Links: MassBank UT002511; Comment: PrecursorMz=846.62, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 281.11 9 283.27 2 362.89 1 506.21 1 508.15 1 727.44 1 764.12 1 772.12 999 772.92 1 782.9 1 787.26 6 796.12 2 NAME: Phosphatidylcholine 18 PRECURSORMZ: 844.43 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC=CCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(CCCCCCCCCCCCCCCCC)=O)CCCC INCHI: InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,31,33,42H,6-24,26,28-30,32,34-41H2,1-5H3/b27-25-,33-31- INCHIKEY: InChIKey=CTSLUCNDVMMDHG-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C44H84NO8P RETENTIONTIME: 27.47 IONMODE: Negative Links: MassBank UT002512; Comment: PrecursorMz=844.43, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 279.07 10 283.1 2 419.19 1 508.33 1 582.53 1 725.63 1 770.26 999 785.08 8 NAME: Phosphatidylcholine 18 PRECURSORMZ: 842.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC=CCC=CCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(CCCCCCCCCCCCCCCCC)=O)CCCC INCHI: InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h19,21,25,27,31,33,42H,6-18,20,22-24,26,28-30,32,34-41H2,1-5H3/b21-19-,27-25-,33-31- INCHIKEY: InChIKey=CTSLUCNDVMMDHG-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C44H82NO8P RETENTIONTIME: 23.65 IONMODE: Negative Links: MassBank UT002513; Comment: PrecursorMz=842.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 277 4 283.12 4 305.04 1 327.13 2 391.11 3 419.01 1 532.34 2 701.06 3 768.1 999 768.84 3 783.18 6 NAME: Phosphatidylcholine 18 PRECURSORMZ: 870.62 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCC=CCC=CCC=CCCCCCCCCC)CCCCCCCCC INCHI: InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h22-23,27,29,33,35,44H,6-21,24-26,28,30-32,34,36-43H2,1-5H3/b23-22-,29-27-,35-33- INCHIKEY: InChIKey=CTSLUCNDVMMDHG-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C46H86NO8P RETENTIONTIME: 29.15 IONMODE: Negative Links: MassBank UT002514; Comment: PrecursorMz=870.62, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 287.12 2 305 8 441.18 4 788.03 3 796.26 999 811.04 5 835.22 2 NAME: Phosphatidylcholine 18 PRECURSORMZ: 868.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)CCCCCCCCC INCHI: InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h16,18,22-23,27,29,33,35,44H,6-15,17,19-21,24-26,28,30-32,34,36-43H2,1-5H3/b18-16-,23-22-,29-27-,35-33- INCHIKEY: InChIKey=CTSLUCNDVMMDHG-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C46H84NO8P RETENTIONTIME: 25.94 IONMODE: Negative Links: MassBank UT002515; Comment: PrecursorMz=868.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 4 303.13 5 439.03 3 794.22 999 809.03 6 NAME: Phosphatidylcholine 18 PRECURSORMZ: 866.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCC)CCCCCCCCC INCHI: InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h10,12,16,18,22-23,27,29,33,35,44H,6-9,11,13-15,17,19-21,24-26,28,30-32,34,36-43H2,1-5H3/b12-10-,18-16-,23-22-,29-27-,35-33- INCHIKEY: InChIKey=CTSLUCNDVMMDHG-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C46H82NO8P RETENTIONTIME: 21.72 IONMODE: Negative Links: MassBank UT002516; Comment: PrecursorMz=866.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 257.01 6 284.62 8 301.21 9 500.27 2 776.29 3 792.17 999 807 3 NAME: Phosphatidylcholine 18 PRECURSORMZ: 894.62 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CCC=CCCC(=O)OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(OCC[N+1](C)(C)C)([O-1])=O)CC=CCC=CCC=CCCCCC INCHI: InChI=1S/C48H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,29,31,35,37,46H,6-13,15,17-19,21,23,26-28,30,32-34,36,38-45H2,1-5H3/b16-14-,22-20-,25-24-,31-29-,37-35- INCHIKEY: InChIKey=CTSLUCNDVMMDHG-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C48H86NO8P RETENTIONTIME: 26.26 IONMODE: Negative Links: MassBank UT002517; CAS 202647-93-6; Comment: PrecursorMz=894.62, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 4 329.12 9 731.7 8 818.93 10 820.19 999 NAME: Phosphatidylcholine 18 PRECURSORMZ: 892.22 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CCCC(=O)OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(OCC[N+1](C)(C)C)([O-1])=O)CC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,35,37,46H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-34,36,38-45H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,31-29-,37-35- INCHIKEY: InChIKey=CTSLUCNDVMMDHG-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C48H84NO8P RETENTIONTIME: 23.83 IONMODE: Negative Links: MassBank UT002518; CAS 128134-51-0; Comment: PrecursorMz=892.22, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 3 552.21 14 818.08 999 833.32 20 NAME: Phosphatidylcholine 18 PRECURSORMZ: 842.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC=CCC=CCCCCCCCCCC)(OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)=O INCHI: InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,30-33,42H,6-24,26,28-29,34-41H2,1-5H3/b27-25-,32-30-,33-31- INCHIKEY: InChIKey=CTSLUCNDVMMDHG-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C44H82NO8P RETENTIONTIME: 18.69 IONMODE: Negative Links: MassBank UT002519; Comment: PrecursorMz=842.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 279.21 5 281.12 8 303.18 1 304.31 1 305.23 1 504.38 1 506.15 1 723.02 1 765.79 1 767.58 102 768.24 999 783.04 11 792.15 7 828.87 1 NAME: Phosphatidylcholine 18 PRECURSORMZ: 866.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCC=CCC=CCC=CCC=CCCC(=O)OC(COP([O-1])(=O)OCC[N+1](C)(C)C)COC(CCC=CCCCCCCCCCCCCC)=O)CC INCHI: InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h16,18,22-23,27,29,32-35,44H,6-15,17,19-21,24-26,28,30-31,36-43H2,1-5H3/b18-16-,23-22-,29-27-,34-32-,35-33- INCHIKEY: InChIKey=CTSLUCNDVMMDHG-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C46H82NO8P RETENTIONTIME: 17.92 IONMODE: Negative Links: MassBank UT002520; Comment: PrecursorMz=866.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 4 327.22 8 505.73 5 792.18 999 807.02 30 NAME: Phosphatidylcholine 18 PRECURSORMZ: 890.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCC=CCC=CCC=CCC=CCC=CCC)C(OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP([O-1])(=O)OCC[N+1](C)(C)C)=O INCHI: InChI=1S/C48H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,34-37,46H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-33,38-45H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,31-29-,36-34-,37-35- INCHIKEY: InChIKey=CTSLUCNDVMMDHG-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C48H82NO8P RETENTIONTIME: 16.08 IONMODE: Negative Links: MassBank UT002521; Comment: PrecursorMz=890.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 281.46 1 283.1 4 326.54 1 327.53 2 506.05 2 745.09 1 816.11 999 816.85 2 830.88 7 NAME: Phosphatidylcholine 18 PRECURSORMZ: 866.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCC=CCCCCCCCCC)=CCCC(OC(COP([O-1])(=O)OCC[N+1](C)(C)C)COC(=O)CCC=CCC=CCCCCCCCCCC)=O INCHI: InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h22-23,26-29,32-35,44H,6-21,24-25,30-31,36-43H2,1-5H3/b23-22-,28-26-,29-27-,34-32-,35-33- INCHIKEY: InChIKey=CTSLUCNDVMMDHG-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C46H82NO8P RETENTIONTIME: 15.69 IONMODE: Negative Links: MassBank UT002522; Comment: PrecursorMz=866.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 3 555.54 67 792.21 999 816.16 192 NAME: Phosphatidylcholine 18 PRECURSORMZ: 862.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCC)=CCC=CCCC(=O)OCC(COP([O-1])(=O)OCC[N+1](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCC INCHI: InChI=1S/C46H78NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h10,12,16,18,22-23,26-29,32-35,44H,6-9,11,13-15,17,19-21,24-25,30-31,36-43H2,1-5H3/b12-10-,18-16-,23-22-,28-26-,29-27-,34-32-,35-33- INCHIKEY: InChIKey=CTSLUCNDVMMDHG-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C46H78NO8P RETENTIONTIME: 10.22 IONMODE: Negative Links: MassBank UT002523; Comment: PrecursorMz=862.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 279.25 1 301.04 2 327.05 2 502.43 4 552.35 5 742.77 2 780.11 5 788.09 999 788.76 6 802.36 2 803.33 4 804.31 3 NAME: Phosphatidylcholine 18 PRECURSORMZ: 838.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC=CCC=CCC=CCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(CCC=CCC=CCCCCCCCCCC)=O)CCCC INCHI: InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18,20,24-27,30-33,42H,6-17,19,21-23,28-29,34-41H2,1-5H3/b20-18-,26-24-,27-25-,32-30-,33-31- INCHIKEY: InChIKey=CTSLUCNDVMMDHG-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C44H78NO8P RETENTIONTIME: 11.15 IONMODE: Negative Links: MassBank UT002525; Comment: PrecursorMz=838.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 283.28 1 328.24 2 542.39 4 737.87 4 756.4 4 764.17 999 779.13 2 781 4 787.99 73 788.64 6 NAME: Phosphatidylcholine 19 PRECURSORMZ: 860.64 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCC(=O)OCC(OC(=O)CCC=CCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)CCCCCC INCHI: InChI=1S/C45H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h32,34,43H,6-31,33,35-42H2,1-5H3/b34-32- INCHIKEY: InChIKey=CTSLUCNDVMMDHG-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C45H88NO8P RETENTIONTIME: 38.57 IONMODE: Negative Links: MassBank UT002526; Comment: PrecursorMz=860.64, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 282.92 27 438.82 80 545.91 24 772.97 53 786.29 999 817.01 18 860.62 31 NAME: Phosphatidylcholine 19 PRECURSORMZ: 858.62 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCC=CCC=CCCCCCCCCCC)CCCCCC INCHI: InChI=1S/C45H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h26,28,32,34,43H,6-25,27,29-31,33,35-42H2,1-5H3/b28-26-,34-32- INCHIKEY: InChIKey=WVQBLGZPHOPPFO-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C45H86NO8P RETENTIONTIME: 31.98 IONMODE: Negative Links: MassBank UT002527; Comment: PrecursorMz=858.62, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 279.15 8 296.98 2 546.08 3 548.28 1 739.23 2 771.13 1 776.36 5 782.96 2 784.26 999 798.19 1 799.2 7 806.45 1 815.02 1 NAME: Phosphatidylcholine 19 PRECURSORMZ: 906.62 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CCCC(=O)OC(COC(CCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+1](C)(C)C)([O-1])=O)CC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C49H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50(3,4)5)45-55-48(51)41-39-37-35-33-31-29-27-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25-26,30,32,36,38,47H,6-7,9,11-13,15,17-19,21,23-24,27-29,31,33-35,37,39-46H2,1-5H3/b10-8-,16-14-,22-20-,26-25-,32-30-,38-36- INCHIKEY: InChIKey=WVQBLGZPHOPPFO-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C49H86NO8P RETENTIONTIME: 27.72 IONMODE: Negative Links: MassBank UT002528; Comment: PrecursorMz=906.62, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 508.42 15 770.21 66 818.76 37 824.17 23 832.2 999 888.72 24 NAME: Phosphatidylcholine 19 PRECURSORMZ: 856.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC=CCC=CCCCCCCCCCC)(OC(COC(=O)CCC=CCCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)=O INCHI: InChI=1S/C45H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h26,28,31-34,43H,6-25,27,29-30,35-42H2,1-5H3/b28-26-,33-31-,34-32- INCHIKEY: InChIKey=WVQBLGZPHOPPFO-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C45H84NO8P RETENTIONTIME: 23.33 IONMODE: Negative Links: MassBank UT002529; Comment: PrecursorMz=856.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 31 261.78 44 279.7 54 283.11 526 284.08 90 327.03 17 419.07 541 420.18 99 460.13 27 462.93 284 463.96 10 505.78 67 507.33 20 546.06 786 547.2 95 549.82 39 554.05 27 590.28 294 591.22 46 633.08 27 651.24 56 702.53 17 710.04 30 752.16 22 769.05 846 770.13 452 773.78 33 782.13 999 782.76 13 796.09 27 797 14 835.66 21 NAME: Phosphatidylcholine 20 PRECURSORMZ: 872.64 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCCC(OC(COC(CCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+1](C)(C)C)([O-1])=O)=O)=CCCCCCCCCCC INCHI: InChI=1S/C46H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h27,29,33,35,44H,6-26,28,30-32,34,36-43H2,1-5H3/b29-27-,35-33- INCHIKEY: InChIKey=WVQBLGZPHOPPFO-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C46H88NO8P RETENTIONTIME: 36.38 IONMODE: Negative Links: MassBank UT002530; Comment: PrecursorMz=872.64, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 4 416.69 20 486.08 8 777.94 15 798.25 999 NAME: Phosphatidylcholine 20 PRECURSORMZ: 896.64 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CCC=CCC=CCC=CCCC(=O)OC(COC(CCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+1](C)(C)C)([O-1])=O)CCCCCC INCHI: InChI=1S/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19,23,25,29,31,35,37,46H,6-16,18,20-22,24,26-28,30,32-34,36,38-45H2,1-5H3/b19-17-,25-23-,31-29-,37-35- INCHIKEY: InChIKey=WVQBLGZPHOPPFO-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C48H88NO8P RETENTIONTIME: 34.68 IONMODE: Negative Links: MassBank UT002531; Comment: PrecursorMz=896.64, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 2 822.27 999 837.04 33 NAME: Phosphatidylcholine 20 PRECURSORMZ: 920.64 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C=CCCC(OC(COP([O-1])(=O)OCC[N+1](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCCCC)=O)C=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C50H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25,27,31,33,37,39,48H,6-7,9,11-13,15,17-19,21,23-24,26,28-30,32,34-36,38,40-47H2,1-5H3/b10-8-,16-14-,22-20-,27-25-,33-31-,39-37- INCHIKEY: InChIKey=WVQBLGZPHOPPFO-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C50H88NO8P RETENTIONTIME: 32.59 IONMODE: Negative Links: MassBank UT002532; CAS 104574-53-0; Comment: PrecursorMz=920.64, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 3 838.6 29 846.22 999 860.25 21 NAME: Phosphatidylcholine 20 PRECURSORMZ: 918.62 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCC=CCCC(OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)=O)C INCHI: InChI=1S/C50H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25,27,31,33,36-39,48H,6-7,9,11-13,15,17-19,21,23-24,26,28-30,32,34-35,40-47H2,1-5H3/b10-8-,16-14-,22-20-,27-25-,33-31-,38-36-,39-37- INCHIKEY: InChIKey=WVQBLGZPHOPPFO-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C50H86NO8P RETENTIONTIME: 22 IONMODE: Negative Links: MassBank UT002533; Comment: PrecursorMz=918.62, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 438.5 43 505.11 23 801.6 62 830.14 43 843.61 96 844.25 999 852.45 57 858.04 58 859.06 32 861.13 36 874.68 15 NAME: Phosphatidylcholine 20 PRECURSORMZ: 916.6 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: P(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COC(=O)CCC=CCC=CCCCCCCCCCCCC)(OCC[N+1](C)(C)C)([O-1])=O INCHI: InChI=1S/C50H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25,27,30-33,36-39,48H,6-7,9,11-13,15,17-19,21,23-24,26,28-29,34-35,40-47H2,1-5H3/b10-8-,16-14-,22-20-,27-25-,32-30-,33-31-,38-36-,39-37- INCHIKEY: InChIKey=WVQBLGZPHOPPFO-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C50H84NO8P RETENTIONTIME: 16.55 IONMODE: Negative Links: MassBank UT002534; Comment: PrecursorMz=916.6, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 3 818.2 75 842.16 999 886.21 47 NAME: Phosphatidylcholine 22 PRECURSORMZ: 900.67 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CCCCCCCCCCC)CC=CCCC(OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(CCCCCCCCCCCCCCCCCCCCC)=O)=O INCHI: InChI=1S/C48H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h29,31,35,37,46H,6-28,30,32-34,36,38-45H2,1-5H3/b31-29-,37-35- INCHIKEY: InChIKey=WVQBLGZPHOPPFO-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C48H92NO8P RETENTIONTIME: 44.03 IONMODE: Negative Links: MassBank UT002535; Comment: PrecursorMz=900.67, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 4 781.99 69 797.19 92 826.17 999 864.22 40 NAME: Phosphatidylcholine alkenyl 16 PRECURSORMZ: 776.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCC=COCC(COP([O-1])(=O)OCC[N+1](C)(C)C)OC(=O)CCCCCCCCCCCCCCC)C INCHI: InChI=1S/C40H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h32,35,39H,6-31,33-34,36-38H2,1-5H3/b35-32+ INCHIKEY: InChIKey=WVQBLGZPHOPPFO-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C40H80NO7P RETENTIONTIME: 30.45 IONMODE: Negative Links: MassBank UT002536; CAS 115724-39-5; Comment: PrecursorMz=776.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 25 254.7 16 283.13 499 284.02 68 302.52 10 304.3 10 327.14 999 328.12 89 329.17 147 330.21 11 405.91 26 418.84 8 422.99 16 446.33 24 448.11 144 449.21 13 464.34 68 466.18 941 467.15 143 537.08 32 684.64 14 694.76 18 700.51 13 702.13 784 702.76 13 715.76 32 NAME: Phosphatidylcholine alkenyl 16 PRECURSORMZ: 824.58 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC=CCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h16,18,22-23,25,27,31,33,36,39,43H,6-15,17,19-21,24,26,28-30,32,34-35,37-38,40-42H2,1-5H3/b18-16-,23-22-,27-25-,33-31-,39-36+ INCHIKEY: InChIKey=WVQBLGZPHOPPFO-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C44H80NO7P RETENTIONTIME: 21.13 IONMODE: Negative Links: MassBank UT002537; Comment: PrecursorMz=824.58, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 279.16 9 303.1 4 468.11 4 567.17 8 646.6 2 714.4 7 735.99 20 737.21 5 742.38 4 750.16 999 766.06 3 803.9 13 NAME: Phosphatidylcholine alkenyl 16 PRECURSORMZ: 848.58 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCC=COCC(OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)COP(OCC[N+1](C)(C)C)([O-1])=O)CCCCCCC INCHI: InChI=1S/C46H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,27,29,33,35,38,41,45H,6-7,9,11-13,15,17-19,21,23,26,28,30-32,34,36-37,39-40,42-44H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,29-27-,35-33-,41-38+ INCHIKEY: InChIKey=WVQBLGZPHOPPFO-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C46H80NO7P RETENTIONTIME: 19.13 IONMODE: Negative Links: MassBank UT002538; CAS 203580-97-6; Comment: PrecursorMz=848.58, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 327.19 6 432.27 8 738.29 23 761.16 5 765.85 30 774.15 999 789.56 10 791.49 6 NAME: Phosphatidylcholine alkenyl 18 PRECURSORMZ: 852.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C=CCC=CCC=CCC=CCCCCCC)CC(OC(COC=CCCCCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)=O INCHI: InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h16,18,22,24,27,29,33,35,38,41,45H,6-15,17,19-21,23,25-26,28,30-32,34,36-37,39-40,42-44H2,1-5H3/b18-16-,24-22-,29-27-,35-33-,41-38+ INCHIKEY: InChIKey=WVQBLGZPHOPPFO-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C46H84NO7P RETENTIONTIME: 29.27 IONMODE: Negative Links: MassBank UT002539; Comment: PrecursorMz=852.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 329.09 32 441.07 18 444.87 21 730.83 25 742.1 32 743.19 35 771.07 52 778.23 999 838.32 14 NAME: Phosphatidylcholine alkyl 16 PRECURSORMZ: 778.6 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCC)COCC(OC(CCCCCCCCCCCCCCC)=O)COP([O-1])(=O)OCC[N+1](C)(C)C INCHI: InChI=1S/C40H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h39H,6-38H2,1-5H3 INCHIKEY: InChIKey=WVQBLGZPHOPPFO-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C40H82NO7P RETENTIONTIME: 33.05 IONMODE: Negative Links: MassBank UT002540; CAS 64710-48-1; Comment: PrecursorMz=778.6, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 255.08 11 285 13 328.97 92 330.2 54 359.2 13 405.23 2 448.03 5 466.37 84 518.16 2 658.72 5 704.24 999 705.39 2 NAME: Phosphatidylcholine alkyl 16 PRECURSORMZ: 802.6 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)=CCCCCCCCCCC INCHI: InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h23,25,29,31,41H,6-22,24,26-28,30,32-40H2,1-5H3/b25-23-,31-29- INCHIKEY: InChIKey=STEPQTYSZVCJPV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H82NO7P RETENTIONTIME: 24.86 IONMODE: Negative Links: MassBank UT002541; Comment: PrecursorMz=802.6, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 279.29 30 284.07 10 401.79 8 700.19 12 728.17 999 728.85 2 741.96 8 NAME: Phosphatidylcholine alkyl 16 PRECURSORMZ: 826.6 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP([O-1])(=O)OCC[N+1](C)(C)C INCHI: InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h16,18,22-23,25,27,31,33,43H,6-15,17,19-21,24,26,28-30,32,34-42H2,1-5H3/b18-16-,23-22-,27-25-,33-31- INCHIKEY: InChIKey=STEPQTYSZVCJPV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H82NO7P RETENTIONTIME: 22.95 IONMODE: Negative Links: MassBank UT002542; Comment: PrecursorMz=826.6, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 301.27 6 303.22 13 305.37 5 728.58 8 743.83 12 752.19 999 753.07 25 763.05 3 765.31 9 767.22 17 NAME: Phosphatidylcholine alkyl 16 PRECURSORMZ: 852.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCOCC(COP([O-1])(=O)OCC[N+1](C)(C)C)OC(CCC=CCC=CCC=CCC=CCC=CCCCCC)=O)CCCCCCCCCCCCC INCHI: InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,27,29,33,35,45H,6-13,15,17-19,21,23,26,28,30-32,34,36-44H2,1-5H3/b16-14-,22-20-,25-24-,29-27-,35-33- INCHIKEY: InChIKey=STEPQTYSZVCJPV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H84NO7P RETENTIONTIME: 23.46 IONMODE: Negative Links: MassBank UT002543; Comment: PrecursorMz=852.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 563.24 8 720.17 8 765.25 6 769.97 15 778.22 999 834.14 14 NAME: Phosphatidylcholine alkyl 16 PRECURSORMZ: 850.6 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCOCC(COP([O-1])(=O)OCC[N+1](C)(C)C)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)CCCCCCCCCCCCC INCHI: InChI=1S/C46H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,27,29,33,35,45H,6-7,9,11-13,15,17-19,21,23,26,28,30-32,34,36-44H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,29-27-,35-33- INCHIKEY: InChIKey=STEPQTYSZVCJPV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H82NO7P RETENTIONTIME: 21.1 IONMODE: Negative Links: MassBank UT002544; CAS 133161-97-4; Comment: PrecursorMz=850.6, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 327.42 9 736.24 3 755.9 18 757.24 12 763.48 7 768.26 14 776.26 999 791.39 8 798.16 12 NAME: Phosphatidylcholine alkyl 18 PRECURSORMZ: 806.63 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C[N+1](C)(C)CCOP(OCC(OC(=O)CCCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCCCC)([O-1])=O INCHI: InChI=1S/C42H86NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h41H,6-40H2,1-5H3 INCHIKEY: InChIKey=STEPQTYSZVCJPV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H86NO7P RETENTIONTIME: 42.03 IONMODE: Negative Links: MassBank UT002545; CAS 93598-05-1; Comment: PrecursorMz=806.63, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 329.19 38 332.29 15 359.06 111 464.05 39 493.9 31 702.84 22 719.23 95 725.29 16 730.95 22 732.14 999 732.84 4 742.92 12 NAME: Phosphatidylcholine alkyl 18 PRECURSORMZ: 830.63 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(OC(=O)CCC=CCC=CCCCCCCCCCC)COP([O-1])(=O)OCC[N+1](C)(C)C)OCCCCCCCCCCCCCCCCCC INCHI: InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,31,33,43H,6-24,26,28-30,32,34-42H2,1-5H3/b27-25-,33-31- INCHIKEY: InChIKey=STEPQTYSZVCJPV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H86NO7P RETENTIONTIME: 33.39 IONMODE: Negative Links: MassBank UT002546; Comment: PrecursorMz=830.63, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 326.65 5 328.28 7 494.34 10 499.97 12 518.15 14 519.36 21 665.55 3 707.02 10 756.15 999 757.01 30 757.7 9 769.67 3 772.08 14 NAME: Phosphatidylcholine alkyl 18 PRECURSORMZ: 854.63 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCC=CCC=CCC=CCC=CCCC(OC(COP([O-1])(=O)OCC[N+1](C)(C)C)COCCCCCCCCCCCCCCCCCC)=O)CC INCHI: InChI=1S/C46H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h16,18,22,24,27,29,33,35,45H,6-15,17,19-21,23,25-26,28,30-32,34,36-44H2,1-5H3/b18-16-,24-22-,29-27-,35-33- INCHIKEY: InChIKey=STEPQTYSZVCJPV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H86NO7P RETENTIONTIME: 31.37 IONMODE: Negative Links: MassBank UT002547; Comment: PrecursorMz=854.63, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 463.13 17 672 28 751.25 10 772.61 8 780.22 999 781.21 8 795.09 28 NAME: Phosphatidylcholine alkyl 18 PRECURSORMZ: 878.62 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCOCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP([O-1])(=O)OCC[N+1](C)(C)C)CCCCCCCCCCCC INCHI: InChI=1S/C48H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25-26,29,31,35,37,47H,6-7,9,11-13,15,17-19,21,23-24,27-28,30,32-34,36,38-46H2,1-5H3/b10-8-,16-14-,22-20-,26-25-,31-29-,37-35- INCHIKEY: InChIKey=STEPQTYSZVCJPV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C48H86NO7P RETENTIONTIME: 29.23 IONMODE: Negative Links: MassBank UT002548; CAS 139406-71-6; Comment: PrecursorMz=878.62, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 290.03 34 501.84 25 764.06 285 766.1 37 784.13 362 804.14 999 820.54 103 NAME: Phosphatidylcholine alkyl 18 PRECURSORMZ: 804.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C[N+1](C)(C)CCOP([O-1])(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)COCCCC=CCCCCCCCCCCCCC INCHI: InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h28,30,41H,6-27,29,31-40H2,1-5H3/b30-28- INCHIKEY: InChIKey=STEPQTYSZVCJPV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H84NO7P RETENTIONTIME: 30.55 IONMODE: Negative Links: MassBank UT002549; Comment: PrecursorMz=804.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 254.96 2 303.04 3 330.12 2 403.06 2 410.9 2 518.41 4 639.37 4 655.93 10 717.32 2 730.3 999 731.12 3 731.76 4 785.79 3 NAME: Phosphatidylcholine lyso 15 PRECURSORMZ: 540.33 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCC(=O)OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C INCHI: InChI=1S/C23H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24(2,3)4/h22,25H,5-21H2,1-4H3 INCHIKEY: InChIKey=STEPQTYSZVCJPV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C23H48NO7P RETENTIONTIME: 2.23 IONMODE: Negative Links: MassBank UT002550; CAS 17364-10-2; Comment: PrecursorMz=540.33, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 372.7 11 386.13 7 466.13 999 466.98 8 496.04 5 528.52 5 NAME: Phosphatidylcholine lyso 16 PRECURSORMZ: 554.54 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCC(=O)OC(CO)COP([O-1])(=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)32-23(21-26)22-31-33(28,29)30-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 INCHIKEY: InChIKey=STEPQTYSZVCJPV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C24H50NO7P RETENTIONTIME: 2.63 IONMODE: Negative Links: MassBank UT002551; CAS 117994-54-4; Comment: PrecursorMz=554.54, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 255.04 3 319.86 1 391.13 1 405.04 1 435.2 1 446.06 1 449.71 1 480.16 999 494.25 1 495.14 4 542.65 1 NAME: Phosphatidylcholine lyso 16 PRECURSORMZ: 552.33 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCC=CCCC(=O)OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C INCHI: InChI=1S/C24H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)32-23(21-26)22-31-33(28,29)30-20-19-25(2,3)4/h15-16,23,26H,5-14,17-22H2,1-4H3/b16-15- INCHIKEY: InChIKey=STEPQTYSZVCJPV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C24H48NO7P RETENTIONTIME: 2.03 IONMODE: Negative Links: MassBank UT002552; Comment: PrecursorMz=552.33, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 314.24 1 356.83 4 389.37 6 410.14 10 426.3 2 452.19 3 467.72 2 470.17 1 476 4 478.12 999 491.68 4 492.93 4 508.47 2 531.12 6 NAME: Phosphatidylcholine lyso 17 PRECURSORMZ: 568.36 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCCC(=O)OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C INCHI: InChI=1S/C25H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26(2,3)4/h24,27H,5-23H2,1-4H3 INCHIKEY: InChIKey=STEPQTYSZVCJPV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C25H52NO7P RETENTIONTIME: 2.84 IONMODE: Negative Links: MassBank UT002553; CAS 68659-01-8; Comment: PrecursorMz=568.36, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 387.3 3 392.87 8 448.95 10 465.43 8 468.83 8 469.53 9 477.69 20 486.2 18 493.61 211 494.24 999 498.13 4 507.78 27 508.41 6 536.45 6 548.13 7 550.1 14 NAME: Phosphatidylcholine lyso 18 PRECURSORMZ: 582.38 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: P([O-1])(=O)(OCC[N+1](C)(C)C)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC INCHI: InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3 INCHIKEY: InChIKey=STEPQTYSZVCJPV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C26H54NO7P RETENTIONTIME: 3.87 IONMODE: Negative Links: MassBank UT002554; CAS 17364-19-1; Comment: PrecursorMz=582.38, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 283.3 1 297.93 1 462.78 1 508.12 999 508.76 2 523.09 2 526.15 1 550.15 1 561.97 1 NAME: Phosphatidylcholine lyso 18 PRECURSORMZ: 580.36 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: P([O-1])(=O)(OCC[N+1](C)(C)C)OCC(CO)OC(=O)CCC=CCCCCCCCCCCCCC INCHI: InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h17-18,25,28H,5-16,19-24H2,1-4H3/b18-17- INCHIKEY: InChIKey=JXCGFZXSOMJFOA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C26H52NO7P RETENTIONTIME: 2.35 IONMODE: Negative Links: MassBank UT002555; Comment: PrecursorMz=580.36, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 204.13 1 280.96 1 480.12 1 487.13 1 505.94 999 506.61 6 519.79 1 530.27 2 NAME: Phosphatidylcholine lyso 18 PRECURSORMZ: 578.35 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: P([O-1])(=O)(OCC[N+1](C)(C)C)OCC(CO)OC(=O)CCC=CCC=CCCCCCCCCCC INCHI: InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h14-15,17-18,25,28H,5-13,16,19-24H2,1-4H3/b15-14-,18-17- INCHIKEY: InChIKey=JXCGFZXSOMJFOA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C26H50NO7P RETENTIONTIME: 1.9 IONMODE: Negative Links: MassBank UT002556; Comment: PrecursorMz=578.35, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 5 504.09 999 519.17 4 527.49 5 528.17 21 578.41 2 NAME: Phosphatidylcholine lyso 18 PRECURSORMZ: 576.33 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: P([O-1])(=O)(OCC[N+1](C)(C)C)OCC(CO)OC(=O)CCC=CCC=CCC=CCCCCCCC INCHI: InChI=1S/C26H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h11-12,14-15,17-18,25,28H,5-10,13,16,19-24H2,1-4H3/b12-11-,15-14-,18-17- INCHIKEY: InChIKey=JXCGFZXSOMJFOA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C26H48NO7P RETENTIONTIME: 1.72 IONMODE: Negative Links: MassBank UT002557; Comment: PrecursorMz=576.33, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 420.39 14 450.7 19 454.95 11 492.58 24 494.13 19 502.06 999 516.15 10 520.93 8 533.06 8 534.62 10 555.98 8 576.13 13 577.03 27 NAME: Phosphatidylcholine lyso 19 PRECURSORMZ: 596.39 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: P([O-1])(=O)(OCC[N+1](C)(C)C)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCC INCHI: InChI=1S/C27H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)35-26(24-29)25-34-36(31,32)33-23-22-28(2,3)4/h26,29H,5-25H2,1-4H3 INCHIKEY: InChIKey=JXCGFZXSOMJFOA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C27H56NO7P RETENTIONTIME: 4.72 IONMODE: Negative Links: MassBank UT002558; CAS 108273-88-7; Comment: PrecursorMz=596.39, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 5 366.62 23 367.67 17 509.16 20 522.12 999 536.51 67 NAME: Phosphatidylcholine lyso 20 PRECURSORMZ: 610.41 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C)=O)CCCCCCCCCCCCCCCCCC INCHI: InChI=1S/C28H58NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h27,30H,5-26H2,1-4H3 INCHIKEY: InChIKey=JXCGFZXSOMJFOA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C28H58NO7P RETENTIONTIME: 6.06 IONMODE: Negative Links: MassBank UT002559; CAS 84020-08-6; Comment: PrecursorMz=610.41, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 454.75 15 511.94 7 536.11 999 550.66 8 566.73 13 578.15 18 NAME: Phosphatidylcholine lyso 20 PRECURSORMZ: 608.39 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C)=O)CC=CCCCCCCCCCCCCCCC INCHI: InChI=1S/C28H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h19-20,27,30H,5-18,21-26H2,1-4H3/b20-19- INCHIKEY: InChIKey=JXCGFZXSOMJFOA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C28H56NO7P RETENTIONTIME: 3.53 IONMODE: Negative Links: MassBank UT002560; Comment: PrecursorMz=608.39, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 245.09 27 281.12 6 409.68 14 433.67 11 451.87 17 504.27 20 520.96 30 534.15 999 575.92 30 NAME: Phosphatidylcholine lyso 20 PRECURSORMZ: 606.38 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C)=O)CC=CCC=CCCCCCCCCCCCC INCHI: InChI=1S/C28H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h16-17,19-20,27,30H,5-15,18,21-26H2,1-4H3/b17-16-,20-19- INCHIKEY: InChIKey=JXCGFZXSOMJFOA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C28H54NO7P RETENTIONTIME: 2.49 IONMODE: Negative Links: MassBank UT002561; Comment: PrecursorMz=606.38, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 464.2 11 516.22 30 518.11 13 523.8 34 527.48 29 531.36 41 532.11 999 563.37 41 NAME: Phosphatidylcholine lyso 20 PRECURSORMZ: 604.36 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C)=O)CC=CCC=CCC=CCCCCCCCCC INCHI: InChI=1S/C28H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h13-14,16-17,19-20,27,30H,5-12,15,18,21-26H2,1-4H3/b14-13-,17-16-,20-19- INCHIKEY: InChIKey=JXCGFZXSOMJFOA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C28H52NO7P RETENTIONTIME: 2.1 IONMODE: Negative Links: MassBank UT002562; Comment: PrecursorMz=604.36, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 305.28 6 424.2 2 451.24 5 462.46 4 504.18 4 530 999 530.8 5 541.22 2 543.35 3 544.47 7 545.07 2 563.19 1 574.22 8 586.03 2 NAME: Phosphatidylcholine lyso 20 PRECURSORMZ: 602.35 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C)=O)CC=CCC=CCC=CCC=CCCCCCC INCHI: InChI=1S/C28H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h10-11,13-14,16-17,19-20,27,30H,5-9,12,15,18,21-26H2,1-4H3/b11-10-,14-13-,17-16-,20-19- INCHIKEY: InChIKey=JXCGFZXSOMJFOA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C28H50NO7P RETENTIONTIME: 1.87 IONMODE: Negative Links: MassBank UT002563; Comment: PrecursorMz=602.35, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 241.98 1 303.21 2 460.91 2 474.01 1 528.02 999 542.99 6 552.17 12 NAME: Phosphatidylcholine lyso 20 PRECURSORMZ: 600.33 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C)=O)CC=CCC=CCC=CCC=CCC=CCCC INCHI: InChI=1S/C28H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h7-8,10-11,13-14,16-17,19-20,27,30H,5-6,9,12,15,18,21-26H2,1-4H3/b8-7-,11-10-,14-13-,17-16-,20-19- INCHIKEY: InChIKey=JXCGFZXSOMJFOA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C28H48NO7P RETENTIONTIME: 1.68 IONMODE: Negative Links: MassBank UT002564; Comment: PrecursorMz=600.33, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 235.96 5 237.93 3 291.8 4 299.97 3 301.75 5 359.72 3 394.65 6 395.86 2 422.83 6 456.27 35 457.82 21 458.91 17 467.92 5 518.09 7 518.78 2 525.33 17 526 999 539.44 3 540.16 8 540.94 6 558.35 4 563.94 4 NAME: Phosphatidylcholine lyso 22 PRECURSORMZ: 638.44 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CC[N+1](C)(C)C)P(OCC(OC(CCCCCCCCCCCCCCCCCCCCC)=O)CO)([O-1])=O INCHI: InChI=1S/C30H62NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)38-29(27-32)28-37-39(34,35)36-26-25-31(2,3)4/h29,32H,5-28H2,1-4H3 INCHIKEY: InChIKey=JXCGFZXSOMJFOA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C30H62NO7P RETENTIONTIME: 10.68 IONMODE: Negative Links: MassBank UT002565; CAS 107557-98-2; Comment: PrecursorMz=638.44, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 3 469.31 31 556.29 37 564.21 999 NAME: Phosphatidylcholine lyso 22 PRECURSORMZ: 626.35 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CC[N+1](C)(C)C)P(OCC(OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)CO)([O-1])=O INCHI: InChI=1S/C30H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)38-29(27-32)28-37-39(34,35)36-26-25-31(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22,29,32H,5,8,11,14,17,20,23-28H2,1-4H3/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21- INCHIKEY: InChIKey=JXCGFZXSOMJFOA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C30H50NO7P RETENTIONTIME: 1.81 IONMODE: Negative Links: MassBank UT002566; CAS 125572-29-4; Comment: PrecursorMz=626.35, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 255.03 1 283.17 1 296.79 1 327.02 1 481.13 1 484.7 1 551.96 999 552.61 6 566.73 10 567.35 1 582.1 1 NAME: Phosphatidylethanolamine 15 PRECURSORMZ: 724.49 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(=O)CCCCCCCCCCCCCC)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C40H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h13,15,18-19,21,23,27,29,38H,3-12,14,16-17,20,22,24-26,28,30-37,41H2,1-2H3,(H,44,45)/b15-13-,19-18-,23-21-,29-27- INCHIKEY: InChIKey=JXCGFZXSOMJFOA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C40H72NO8P RETENTIONTIME: 15.77 IONMODE: Negative Links: MassBank UT002567; Comment: PrecursorMz=724.49, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 213.55 24 240.96 446 242.19 18 259.36 126 260.22 42 268.33 32 281.33 34 303.12 999 304.06 137 437.98 169 439.08 18 497.73 25 643.03 59 NAME: Phosphatidylethanolamine 15 PRECURSORMZ: 748.49 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OP(=O)(OCCN)OCC(COC(CCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C42H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,29,31,40H,3-4,6,8-10,12,14-16,19,22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/b7-5-,13-11-,18-17-,21-20-,25-23-,31-29- INCHIKEY: InChIKey=JXCGFZXSOMJFOA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H72NO8P RETENTIONTIME: 14.05 IONMODE: Negative Links: MassBank UT002568; Comment: PrecursorMz=748.49, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 241.19 603 242.04 83 283.15 759 284.1 154 327.09 999 328.03 61 420.28 32 437.94 372 438.98 31 463.2 53 524.16 62 538.31 41 705.61 25 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 688.49 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(C(COC(CCCCCCCCCCCCCCC)=O)COP(OCCN)(O)=O)C(CCC=CCCCCCCCCCCC)=O INCHI: InChI=1S/C37H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h24,26,35H,3-23,25,27-34,38H2,1-2H3,(H,41,42)/b26-24- INCHIKEY: InChIKey=XCSGPAVHZFQHGE-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C37H72NO8P RETENTIONTIME: 19.59 IONMODE: Negative Links: MassBank UT002569; Comment: PrecursorMz=688.49, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 253.07 999 254.09 110 255.16 485 256.15 20 281.26 15 391.02 12 432.14 14 449.01 69 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 716.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC=CCCC(=O)OC(COC(CCCCCCCCCCCCCCC)=O)COP(OCCN)(O)=O)CCCC INCHI: InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h26,28,37H,3-25,27,29-36,40H2,1-2H3,(H,43,44)/b28-26- INCHIKEY: InChIKey=XCSGPAVHZFQHGE-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C39H76NO8P RETENTIONTIME: 26.57 IONMODE: Negative Links: MassBank UT002570; Comment: PrecursorMz=716.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 213.9 1 255.09 284 256.08 6 274.24 1 281.08 999 282.14 14 300.89 1 377.94 1 391.21 1 434.06 8 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 714.23 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(OP(OCCN)(O)=O)C(OC(CCC=CCC=CCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,26,28,37H,3-19,21,23-25,27,29-36,40H2,1-2H3,(H,43,44)/b22-20-,28-26- INCHIKEY: InChIKey=XCSGPAVHZFQHGE-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C39H74NO8P RETENTIONTIME: 20.75 IONMODE: Negative Links: MassBank UT002571; Comment: PrecursorMz=714.23, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 213.88 1 233.23 1 255.01 286 261.18 5 279.05 999 279.85 1 378.15 1 414.84 1 434.04 9 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 712.49 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(OP(OCCN)(O)=O)C(OC(CCC=CCC=CCC=CCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C39H72NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h15,17,20,22,26,28,37H,3-14,16,18-19,21,23-25,27,29-36,40H2,1-2H3,(H,43,44)/b17-15-,22-20-,28-26- INCHIKEY: InChIKey=XCSGPAVHZFQHGE-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C39H72NO8P RETENTIONTIME: 17.06 IONMODE: Negative Links: MassBank UT002572; Comment: PrecursorMz=712.49, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 233.18 10 255.03 300 256.34 8 257.05 5 275.17 5 277.07 999 278.13 135 279.2 8 280.01 3 293.21 3 296.06 3 391.21 10 403.26 3 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 744.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC)CCCCCC(OCC(OC(CCC=CCCCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h28,30,39H,3-27,29,31-38,42H2,1-2H3,(H,45,46)/b30-28- INCHIKEY: InChIKey=XCSGPAVHZFQHGE-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H80NO8P RETENTIONTIME: 34.1 IONMODE: Negative Links: MassBank UT002573; Comment: PrecursorMz=744.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 255.09 240 256.42 11 280.24 3 281.38 7 283.29 36 309.16 999 310.15 143 390.98 6 434.6 8 441.07 3 452.02 84 453.1 9 466.81 13 480.21 6 636.55 4 643.97 3 653.96 4 679.61 2 680.85 66 717.96 3 721.9 16 723.73 16 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 740.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC)=CCC=CCC=CCCC(OC(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h18-19,22,24,28,30,39H,3-17,20-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b19-18-,24-22-,30-28- INCHIKEY: InChIKey=XCSGPAVHZFQHGE-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H76NO8P RETENTIONTIME: 22.37 IONMODE: Negative Links: MassBank UT002574; Comment: PrecursorMz=740.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 21 255.16 293 256.26 16 261.2 6 269.05 1 279.01 34 281.15 11 287.02 1 303.23 4 305.05 999 306.09 100 312.04 1 390.79 1 434.11 6 435.28 2 452.09 130 453.03 8 478.45 1 483.98 7 502.19 17 502.9 1 741.06 1 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 738.3 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,28,30,39H,3-12,14,16-17,20-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b15-13-,19-18-,24-22-,30-28- INCHIKEY: InChIKey=XCSGPAVHZFQHGE-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H74NO8P RETENTIONTIME: 19.23 IONMODE: Negative Links: MassBank UT002575; Comment: PrecursorMz=738.3, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 214.16 1 255.11 350 257.24 2 259.08 80 267.13 1 282.96 2 285.09 1 301.22 7 303.01 999 348.58 1 434.07 14 452 251 452.6 1 481.87 9 500.03 28 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 736.49 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC)CCCCCC(OCC(OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C41H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h7,9,13,15,18-19,22,24,28,30,39H,3-6,8,10-12,14,16-17,20-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b9-7-,15-13-,19-18-,24-22-,30-28- INCHIKEY: InChIKey=XCSGPAVHZFQHGE-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H72NO8P RETENTIONTIME: 15.14 IONMODE: Negative Links: MassBank UT002576; Comment: PrecursorMz=736.49, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 215.09 2 223.18 2 255.06 557 256.07 24 257.1 252 258.19 4 265.24 7 277.4 3 283.14 12 301.03 999 302.05 54 380.58 3 434.13 16 452.12 332 453.09 16 479.97 16 480.9 1 498 26 499.16 1 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 766.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OP(=O)(OCCN)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCCCCCCCC INCHI: InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h17-18,20-21,24,26,30,32,41H,3-16,19,22-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b18-17-,21-20-,26-24-,32-30- INCHIKEY: InChIKey=XCSGPAVHZFQHGE-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H78NO8P RETENTIONTIME: 24.13 IONMODE: Negative Links: MassBank UT002577; Comment: PrecursorMz=766.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 21 255.05 489 256.37 10 269.44 14 281.39 82 283.27 75 287.24 25 303.1 36 304.07 13 305.12 171 307.19 61 331.17 999 332.2 146 434.11 16 435.38 40 452.18 137 480.11 34 481.26 36 527.79 24 532.61 23 685.48 35 749.34 12 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 762.73 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OP(=O)(OCCN)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,41H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30- INCHIKEY: InChIKey=XCSGPAVHZFQHGE-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H74NO8P RETENTIONTIME: 17.5 IONMODE: Negative Links: MassBank UT002578; CAS 202647-79-8; Comment: PrecursorMz=762.73, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 25 226.05 4 229.14 22 241.11 4 246.21 1 249.21 10 255.09 616 256.21 71 281.28 1 283.07 462 284.03 77 284.64 4 309.04 1 327.01 999 328.11 138 434.28 28 435.09 8 452.04 408 453.15 53 505.78 23 507.22 2 523.91 42 524.52 1 525.15 1 719.1 1 735.12 1 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 712.49 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC=CCC=CCCC(=O)OC(COP(OCCN)(O)=O)COC(=O)CCC=CCCCCCCCCCCC)CCCC INCHI: InChI=1S/C39H72NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,25-28,37H,3-19,21,23-24,29-36,40H2,1-2H3,(H,43,44)/b22-20-,27-25-,28-26- INCHIKEY: InChIKey=XCSGPAVHZFQHGE-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C39H72NO8P RETENTIONTIME: 14.21 IONMODE: Negative Links: MassBank UT002579; Comment: PrecursorMz=712.49, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 253.07 299 254.21 33 260.93 11 279.09 999 280.2 63 388.53 9 429.4 13 432.21 7 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 736.49 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(CCC=CCCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C41H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,27-30,39H,3-12,14,16-17,20-21,23,25-26,31-38,42H2,1-2H3,(H,45,46)/b15-13-,19-18-,24-22-,29-27-,30-28- INCHIKEY: InChIKey=XCSGPAVHZFQHGE-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H72NO8P RETENTIONTIME: 13.04 IONMODE: Negative Links: MassBank UT002580; Comment: PrecursorMz=736.49, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 253.1 465 254.11 32 259.13 69 259.99 6 281.14 13 285.25 14 303.07 999 304.14 173 432.11 23 433.25 9 450 235 451.34 12 454.91 12 482.14 24 483 10 499.85 12 592.89 39 662.26 12 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 734.48 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC(=O)OCC(OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O)COP(O)(=O)OCCN)C=CCCCCCCCCCCC INCHI: InChI=1S/C41H70NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h7,9,13,15,18-19,22,24,27-30,39H,3-6,8,10-12,14,16-17,20-21,23,25-26,31-38,42H2,1-2H3,(H,45,46)/b9-7-,15-13-,19-18-,24-22-,29-27-,30-28- INCHIKEY: InChIKey=XCSGPAVHZFQHGE-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H70NO8P RETENTIONTIME: 9.72 IONMODE: Negative Links: MassBank UT002581; Comment: PrecursorMz=734.48, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 253.11 916 253.86 162 255.41 42 256.92 187 258.19 60 301.09 999 301.97 95 303.07 36 450.08 795 502.9 76 635.48 157 636.42 27 646.4 34 651.99 70 693.06 67 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 760.49 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CCN)P(O)(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COC(CCC=CCCCCCCCCCCC)=O INCHI: InChI=1S/C43H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,29-32,41H,3-4,6,8-10,12,14-16,19,22-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-,21-20-,26-24-,31-29-,32-30- INCHIKEY: InChIKey=XCSGPAVHZFQHGE-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H72NO8P RETENTIONTIME: 11.31 IONMODE: Negative Links: MassBank UT002582; Comment: PrecursorMz=760.49, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 30 229.18 10 250.09 4 253.15 656 254.14 88 257.15 17 259.1 18 271.12 5 279.13 44 280.11 3 281.07 4 283.12 476 284.14 107 300.87 10 303 6 303.89 4 308.91 24 327.1 999 328.18 103 425.24 4 432.2 25 433.15 10 450.07 358 451.1 72 474.26 4 476.01 4 505.99 17 523.83 34 524.91 9 579.43 5 686.32 6 NAME: Phosphatidylethanolamine 17 PRECURSORMZ: 728.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCC)CCC(OCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C40H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21,23,27,29,38H,3-20,22,24-26,28,30-37,41H2,1-2H3,(H,44,45)/b23-21-,29-27- INCHIKEY: InChIKey=IWEDIXLBFLAXBO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C40H76NO8P RETENTIONTIME: 24.78 IONMODE: Negative Links: MassBank UT002584; Comment: PrecursorMz=728.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 260.61 3 261.27 3 269.12 315 270.2 23 279.1 999 280.05 93 281.31 2 293.21 2 448.16 6 449.34 3 466.12 143 467.02 15 475.91 5 NAME: Phosphatidylethanolamine 17 PRECURSORMZ: 754.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OP(=O)(OCCN)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCCCCCCCCC INCHI: InChI=1S/C42H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h19-20,23,25,29,31,40H,3-18,21-22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/b20-19-,25-23-,31-29- INCHIKEY: InChIKey=IWEDIXLBFLAXBO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H78NO8P RETENTIONTIME: 26.21 IONMODE: Negative Links: MassBank UT002585; Comment: PrecursorMz=754.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 269.1 397 270.17 90 279.1 10 297.37 16 305.15 999 306.2 135 414.96 13 466.13 170 467.16 12 485.26 61 489.56 19 548.9 12 622.07 23 672.45 28 696.33 30 NAME: Phosphatidylethanolamine 17 PRECURSORMZ: 752.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OP(=O)(OCCN)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC INCHI: InChI=1S/C42H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,29,31,40H,3-12,14,16-18,21-22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/b15-13-,20-19-,25-23-,31-29- INCHIKEY: InChIKey=IWEDIXLBFLAXBO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H76NO8P RETENTIONTIME: 23.1 IONMODE: Negative Links: MassBank UT002586; Comment: PrecursorMz=752.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 26 214.1 3 233.34 1 259 88 260.18 23 269.11 467 270.31 18 279.48 1 286.02 4 303.09 999 304.21 100 305.01 1 329.3 5 391.95 1 404.68 7 448.2 10 463.98 8 465.53 21 466.14 239 467.14 20 481.99 12 483.09 2 500.06 18 501.35 1 632.01 1 691.6 1 701.71 5 NAME: Phosphatidylethanolamine 17 PRECURSORMZ: 778.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP(OCCN)(O)=O)(COC(CCCCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC INCHI: InChI=1S/C44H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,25,27,31,33,42H,3-10,12,14-16,18,20,23-24,26,28-30,32,34-41,45H2,1-2H3,(H,48,49)/b13-11-,19-17-,22-21-,27-25-,33-31- INCHIKEY: InChIKey=IWEDIXLBFLAXBO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H78NO8P RETENTIONTIME: 23.43 IONMODE: Negative Links: MassBank UT002587; Comment: PrecursorMz=778.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 269.18 556 270.12 90 273.24 35 285.06 92 295.09 98 303.03 32 310.79 37 327.14 53 329.18 953 330.2 246 331.1 27 447.37 20 464.22 35 465.38 61 466.11 169 467.46 30 508.17 41 530.87 37 704.1 999 704.73 182 733.83 18 734.99 34 NAME: Phosphatidylethanolamine 17 PRECURSORMZ: 776.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COP(OCCN)(O)=O)COC(CCCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C44H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25,27,31,33,42H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-30,32,34-41,45H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,22-21-,27-25-,33-31- INCHIKEY: InChIKey=IWEDIXLBFLAXBO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H76NO8P RETENTIONTIME: 20.84 IONMODE: Negative Links: MassBank UT002588; Comment: PrecursorMz=776.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 25 229.22 22 231.42 7 248.92 13 269.16 631 270.15 73 281.02 19 283.16 692 284.12 24 305.95 16 327.03 999 328.15 188 331.17 29 332.2 18 406.23 9 447.41 12 448.12 46 453.02 18 466.05 519 467.03 90 505.9 52 524.11 32 525.03 8 626.79 11 715.76 16 717.57 9 NAME: Phosphatidylethanolamine 17 PRECURSORMZ: 726.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC(=O)OCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(O)(=O)OCCN)C=CCCCCCCCCCCCC INCHI: InChI=1S/C40H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21,23,26-29,38H,3-20,22,24-25,30-37,41H2,1-2H3,(H,44,45)/b23-21-,28-26-,29-27- INCHIKEY: InChIKey=IWEDIXLBFLAXBO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C40H74NO8P RETENTIONTIME: 16.87 IONMODE: Negative Links: MassBank UT002589; Comment: PrecursorMz=726.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 265.1 39 267.16 309 268.12 151 279.09 999 280.14 107 389.93 21 457.84 15 464.06 181 476.08 15 564.88 8 707.76 28 NAME: Phosphatidylethanolamine 17 PRECURSORMZ: 774.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(OC(COC(CCC=CCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C44H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25,27,30-33,42H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-29,34-41,45H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,22-21-,27-25-,32-30-,33-31- INCHIKEY: InChIKey=MYSWGUAQZAJSOK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H74NO8P RETENTIONTIME: 14.27 IONMODE: Negative Links: MassBank UT002590; Comment: PrecursorMz=774.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 229.08 97 267.09 787 268.4 63 280.99 42 283.17 439 283.99 100 327.1 999 328.2 157 403.26 33 404.94 30 447.34 33 464.02 360 465.12 87 524.07 16 627.28 58 638.28 42 700.15 47 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 718.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCC)CCCC(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(OCCN)(O)=O)=O INCHI: InChI=1S/C39H78NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h37H,3-36,40H2,1-2H3,(H,43,44) INCHIKEY: InChIKey=MYSWGUAQZAJSOK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C39H78NO8P RETENTIONTIME: 37.04 IONMODE: Negative Links: MassBank UT002591; CAS 45321-50-4; Comment: PrecursorMz=718.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 5 255.06 999 256.08 99 265.27 20 283.18 492 434.29 28 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 746.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCC)CCC(OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46) INCHIKEY: InChIKey=MYSWGUAQZAJSOK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H82NO8P RETENTIONTIME: 44.16 IONMODE: Negative Links: MassBank UT002592; CAS 4537-76-2; LIPIDBANK PGP2414; Comment: PrecursorMz=746.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 282.97 999 302.8 98 381.4 134 462.78 54 480.25 59 490.91 67 509.25 162 582.91 226 658.96 69 663.3 116 664.3 32 682.88 182 686.53 206 700.87 43 702.46 100 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 744.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCC)CCC(OCC(OC(CCC=CCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,39H,3-27,29,31-38,42H2,1-2H3,(H,45,46)/b30-28- INCHIKEY: InChIKey=MYSWGUAQZAJSOK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H80NO8P RETENTIONTIME: 35.16 IONMODE: Negative Links: MassBank UT002593; Comment: PrecursorMz=744.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 252.86 1 278.96 2 281.13 999 282.08 72 283.15 338 284.18 24 308.99 1 340.43 1 418.82 1 460.06 11 461.96 7 462.93 5 478.08 14 478.77 1 480.14 126 481.21 14 680.93 8 684.46 1 723.78 1 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 742.24 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCC)CCC(OCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,39H,3-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b24-22-,30-28- INCHIKEY: InChIKey=MYSWGUAQZAJSOK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H78NO8P RETENTIONTIME: 28.57 IONMODE: Negative Links: MassBank UT002594; Comment: PrecursorMz=742.24, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 243.26 1 259.21 1 261.09 1 265.21 1 279.14 999 283.14 372 283.76 1 307.06 1 402.32 1 406.37 1 457.9 8 458.51 1 462.07 12 476.05 11 480.08 163 480.68 1 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 740.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCC)CCC(OCC(OC(CCC=CCC=CCC=CCCCCCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h16,18,22,24,28,30,39H,3-15,17,19-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b18-16-,24-22-,30-28- INCHIKEY: InChIKey=MYSWGUAQZAJSOK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H76NO8P RETENTIONTIME: 24.59 IONMODE: Negative Links: MassBank UT002595; Comment: PrecursorMz=740.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 255.01 5 256.19 23 257.22 8 259.36 11 274.9 6 277.02 999 278.18 91 279.2 13 281.05 22 283.13 365 284.07 20 305.18 84 306.19 24 410.36 7 451.97 5 453.42 5 455.88 5 462.11 5 478.13 10 480.04 218 481.04 101 535.25 4 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 772.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCCCCCCCCC(OCC(OC(=O)CCC=CCCCCCCCCCCCCCCC)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C43H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h30,32,41H,3-29,31,33-40,44H2,1-2H3,(H,47,48)/b32-30- INCHIKEY: InChIKey=MYSWGUAQZAJSOK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H84NO8P RETENTIONTIME: 42.47 IONMODE: Negative Links: MassBank UT002596; Comment: PrecursorMz=772.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 283.19 247 283.98 40 309.11 999 310.12 145 337.29 6 419.06 6 437.05 2 462.23 12 480.11 81 481.22 16 487.23 2 488.12 3 505.8 11 506.45 4 600.49 2 682.72 3 684.23 6 753.41 5 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 768.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCCCCCCCCC(OCC(COP(O)(=O)OCCN)OC(=O)CCC=CCC=CCC=CCCCCCCCCC)=O INCHI: InChI=1S/C43H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,30,32,41H,3-18,21-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b20-19-,26-24-,32-30- INCHIKEY: InChIKey=MYSWGUAQZAJSOK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H80NO8P RETENTIONTIME: 30.35 IONMODE: Negative Links: MassBank UT002597; Comment: PrecursorMz=768.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 260.56 1 261.16 3 279.24 1 283.12 377 284.23 25 303.3 1 305.09 999 306.2 67 368.7 1 405.96 1 434.39 1 440.98 1 462.15 14 463.2 1 480.03 168 481.1 17 482.45 1 484.05 5 501.99 22 503.02 4 643.82 1 739.26 2 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 766.69 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCCCCCCCCC(OCC(COP(O)(=O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)=O INCHI: InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,41H,3-12,14,16-18,21-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b15-13-,20-19-,26-24-,32-30- INCHIKEY: InChIKey=MYSWGUAQZAJSOK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H78NO8P RETENTIONTIME: 27.14 IONMODE: Negative Links: MassBank UT002598; Comment: PrecursorMz=766.69, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 25 217.22 1 219.07 1 231 2 259.08 61 260.1 9 266.84 2 283.1 566 284.08 56 284.92 4 285.53 1 301.48 1 303.08 999 304.05 120 304.68 1 418.88 5 420.25 2 439.41 1 461.98 13 463.18 1 480.08 284 481.09 45 481.97 16 482.59 1 500.07 28 501.06 4 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 764.21 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCCCCCCCCC(OCC(COP(O)(=O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCC)=O INCHI: InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,24,26,30,32,41H,3-6,8,10-12,14,16-18,21-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b9-7-,15-13-,20-19-,26-24-,32-30- INCHIKEY: InChIKey=MYSWGUAQZAJSOK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H76NO8P RETENTIONTIME: 22.68 IONMODE: Negative Links: MassBank UT002599; Comment: PrecursorMz=764.21, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 255.18 2 257.11 252 265.06 4 281.05 1 283.05 716 283.76 1 284.36 4 299.22 2 301.1 999 328.26 1 418.96 5 462.07 29 480.12 422 498.07 30 690.46 1 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 794.57 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP(OCCN)(O)=O)(COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCC=CCCCCCCCC INCHI: InChI=1S/C45H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,32,34,43H,3-16,18,20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b19-17-,22-21-,28-26-,34-32- INCHIKEY: InChIKey=MYSWGUAQZAJSOK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H82NO8P RETENTIONTIME: 32.11 IONMODE: Negative Links: MassBank UT002600; Comment: PrecursorMz=794.57, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 30 233.25 3 255.29 4 258.93 5 283.07 405 284.05 74 287.15 67 288.17 3 303.22 4 311.29 2 313.15 6 329.51 9 331.09 999 332.2 218 408.98 4 419.13 2 419.99 3 462.07 7 463.34 2 480.13 172 481.1 26 508.08 2 510.01 38 528.14 10 529.5 4 532.1 8 650.15 3 717.75 5 719.25 2 720.51 6 730.7 71 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 792.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP(OCCN)(O)=O)(COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC INCHI: InChI=1S/C45H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,32,34,43H,3-10,12,14-16,18,20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b13-11-,19-17-,22-21-,28-26-,34-32- INCHIKEY: InChIKey=MYSWGUAQZAJSOK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H80NO8P RETENTIONTIME: 29.75 IONMODE: Negative Links: MassBank UT002601; CAS 202647-87-8; Comment: PrecursorMz=792.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 283.19 399 284.22 62 285.16 145 286.12 12 329.05 999 330.09 145 461.86 21 477.06 18 480.08 347 481.51 23 508.11 10 525.84 29 564.12 6 612.45 14 718.22 181 742.14 30 747.62 5 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 790.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COP(OCCN)(O)=O)COC(CCCCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C45H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32- INCHIKEY: InChIKey=MYSWGUAQZAJSOK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H78NO8P RETENTIONTIME: 24.98 IONMODE: Negative Links: MassBank UT002602; CAS 202647-82-3; Comment: PrecursorMz=790.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 25 229.01 13 230.24 2 231.4 1 249.22 5 259.18 1 265.39 2 267.11 1 283.09 999 284.19 53 299.09 2 309.11 6 327.07 677 328.19 50 406.27 1 418.78 2 462.14 8 463 4 480.07 387 481.07 30 481.67 1 506.04 12 523.93 28 525.36 3 715.43 1 752.18 1 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 740.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC(=O)OCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(O)(=O)OCCN)C=CCCCCCCCCCCCCC INCHI: InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,27-30,39H,3-21,23,25-26,31-38,42H2,1-2H3,(H,45,46)/b24-22-,29-27-,30-28- INCHIKEY: InChIKey=MYSWGUAQZAJSOK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H76NO8P RETENTIONTIME: 20.19 IONMODE: Negative Links: MassBank UT002603; Comment: PrecursorMz=740.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 243.01 1 255.12 4 256.22 1 261.18 4 279.05 999 280.21 52 281.09 392 281.86 19 282.61 1 298.84 1 303.05 5 304.09 3 305.1 1 311.11 1 404.16 1 453.2 1 458.12 8 459.93 13 461.35 2 475.96 15 478.05 126 479.13 8 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 758.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(C(CCCCCCCCCCCCCCCCCC)=O)C(COC(CCC=CCCCCCCCCCCCCC)=O)COP(OCCN)(O)=O INCHI: InChI=1S/C42H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,40H,3-27,29,31-39,43H2,1-2H3,(H,46,47)/b30-28- INCHIKEY: InChIKey=GCKLGRUZDXSATG-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H82NO8P RETENTIONTIME: 36.23 IONMODE: Negative Links: MassBank UT002604; Comment: PrecursorMz=758.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 281.14 486 297.06 999 582.76 839 614.62 568 666.6 580 696.68 270 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 770.57 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCCC(=O)OC(COC(CCC=CCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)CCCCCCCCCCCCC INCHI: InChI=1S/C43H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h29-32,41H,3-28,33-40,44H2,1-2H3,(H,47,48)/b31-29-,32-30- INCHIKEY: InChIKey=GCKLGRUZDXSATG-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H82NO8P RETENTIONTIME: 32.25 IONMODE: Negative Links: MassBank UT002605; Comment: PrecursorMz=770.57, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 278.85 17 281.24 467 286.34 34 309.23 999 310.32 129 420.05 17 460.29 16 478.24 42 479.08 35 479.87 11 487.8 32 508.12 14 605.78 11 664.71 64 665.41 23 688.46 16 705.89 43 711 21 725.28 26 751.01 9 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 768.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CCN)P(O)(=O)OCC(OC(=O)CCC=CCC=CCCCCCCCCCCCC)COC(CCC=CCCCCCCCCCCCCC)=O INCHI: InChI=1S/C43H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h24,26,29-32,41H,3-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b26-24-,31-29-,32-30- INCHIKEY: InChIKey=GCKLGRUZDXSATG-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H80NO8P RETENTIONTIME: 26.14 IONMODE: Negative Links: MassBank UT002606; Comment: PrecursorMz=768.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 279.11 55 280.55 39 281.22 164 282.38 28 284.15 35 291.09 15 303.88 39 305.47 16 307.18 999 308.18 126 309.26 120 335.11 58 460.09 45 467.36 14 478.17 46 507.43 11 632.76 32 686.2 66 748.82 34 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 764.21 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CCN)P(O)(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)COC(CCC=CCCCCCCCCCCCCC)=O INCHI: InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,29-32,41H,3-12,14,16-18,21-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b15-13-,20-19-,26-24-,31-29-,32-30- INCHIKEY: InChIKey=GCKLGRUZDXSATG-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H76NO8P RETENTIONTIME: 18.58 IONMODE: Negative Links: MassBank UT002607; Comment: PrecursorMz=764.21, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 24 229.1 1 255.2 6 256 3 259.05 67 267.23 1 281.14 589 282.94 1 284.12 2 285.2 3 301.06 3 303.08 999 303.93 1 327.09 2 328.18 1 328.98 4 417.05 1 452.21 1 453.83 2 460.04 13 478.01 294 478.68 2 481.87 5 499.96 24 507.2 1 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 762.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CCN)P(O)(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCCC)COC(CCC=CCCCCCCCCCCCCC)=O INCHI: InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,24,26,29-32,41H,3-6,8,10-12,14,16-18,21-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b9-7-,15-13-,20-19-,26-24-,31-29-,32-30- INCHIKEY: InChIKey=GCKLGRUZDXSATG-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H74NO8P RETENTIONTIME: 15.04 IONMODE: Negative Links: MassBank UT002608; Comment: PrecursorMz=762.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 257.15 196 258 28 279.05 14 281.07 790 282.01 69 282.99 8 301.06 999 302.15 129 303.16 18 433.82 6 450.09 6 460.02 8 475.79 7 478.05 492 479.16 35 479.95 2 481.16 3 497.97 21 498.93 11 505.03 9 526.2 3 686.56 6 705.52 3 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 798.6 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(OC(CCC=CCCCCCCCCCCCCCCCCC)=O)(COP(O)(=O)OCCN)COC(CCC=CCCCCCCCCCCCCC)=O INCHI: InChI=1S/C45H86NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h31-34,43H,3-30,35-42,46H2,1-2H3,(H,49,50)/b33-31-,34-32- INCHIKEY: InChIKey=GCKLGRUZDXSATG-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H86NO8P RETENTIONTIME: 39.98 IONMODE: Negative Links: MassBank UT002609; Comment: PrecursorMz=798.6, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 281.08 129 282.11 49 309.23 79 337.1 999 338.28 143 478.22 17 506.27 62 534.1 153 629.99 33 633.75 40 634.82 38 700.55 17 703.35 11 706.39 29 711.11 38 737.62 11 769.47 43 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 792.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC)CCCCC=CCCC(OCC(OC(CCC=CCC=CCC=CCC=CCCCCCCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C45H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,31-34,43H,3-16,18,20,23-25,27,29-30,35-42,46H2,1-2H3,(H,49,50)/b19-17-,22-21-,28-26-,33-31-,34-32- INCHIKEY: InChIKey=GCKLGRUZDXSATG-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H80NO8P RETENTIONTIME: 23.2 IONMODE: Negative Links: MassBank UT002610; Comment: PrecursorMz=792.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 25 241.74 40 279.03 21 281.04 340 281.9 14 283.26 59 284.13 18 286.95 30 304.92 43 326.84 26 328.04 29 329.34 18 331.18 999 332.12 107 419.25 10 460.05 16 467.04 9 478.16 238 479.15 28 481.4 54 686.91 45 689.01 9 718.1 36 742.18 76 742.79 15 760.32 13 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 788.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(OC(COC(CCC=CCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C45H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31-34,43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32- INCHIKEY: InChIKey=GCKLGRUZDXSATG-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H76NO8P RETENTIONTIME: 16.77 IONMODE: Negative Links: MassBank UT002611; Comment: PrecursorMz=788.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 35 229.02 19 230.01 8 231.17 2 241.32 2 245.14 1 249.23 2 250.11 4 255.17 5 255.98 4 271.21 3 281.14 994 282.29 103 283.13 573 284.2 65 291.25 3 299.23 2 308.18 4 309.1 4 310.28 2 327 999 328.05 105 403.74 2 405.37 2 416.86 6 418.03 2 460.11 39 460.82 3 478.1 587 479.03 76 479.64 2 506.14 18 507.08 2 524.1 34 524.86 1 701.04 2 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 762.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCC=CCC=CCCC(OCC(COP(OCCN)(O)=O)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)=O INCHI: InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,23-26,29-32,41H,3-12,14,16-18,21-22,27-28,33-40,44H2,1-2H3,(H,47,48)/b15-13-,20-19-,25-23-,26-24-,31-29-,32-30- INCHIKEY: InChIKey=GCKLGRUZDXSATG-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H74NO8P RETENTIONTIME: 13.77 IONMODE: Negative Links: MassBank UT002612; Comment: PrecursorMz=762.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 24 246.81 2 253.18 2 259.14 74 260.1 11 261.11 3 267.25 5 279.11 399 280.15 51 283.13 11 285.18 1 300.7 5 303.02 999 304.08 103 304.76 2 327.01 2 329.14 4 458.09 10 476.08 287 477.16 41 482.03 3 500.16 18 501.49 3 556.47 3 687.81 5 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 760.49 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCC=CCC=CCCC(OCC(COP(OCCN)(O)=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCC)=O INCHI: InChI=1S/C43H72NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,23-26,29-32,41H,3-6,8,10-12,14,16-18,21-22,27-28,33-40,44H2,1-2H3,(H,47,48)/b9-7-,15-13-,20-19-,25-23-,26-24-,31-29-,32-30- INCHIKEY: InChIKey=GCKLGRUZDXSATG-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H72NO8P RETENTIONTIME: 10.74 IONMODE: Negative Links: MassBank UT002613; Comment: PrecursorMz=760.49, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 24 257.14 268 258.24 61 258.99 90 277.05 320 278.2 42 279.23 913 280.1 143 283.01 25 301.06 999 302.11 122 303.21 668 304.03 133 457.98 39 474.04 177 476.08 800 477.12 229 478.08 43 492.33 35 499.04 53 499.83 21 630.81 32 638.2 31 678.34 45 699.81 60 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 786.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COP(O)(=O)OCCN)COC(CCC=CCC=CCCCCCCCCCC)=O INCHI: InChI=1S/C45H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25-28,31-34,43H,3-4,6,8-10,12,14-16,18,20,23-24,29-30,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,27-25-,28-26-,33-31-,34-32- INCHIKEY: InChIKey=GCKLGRUZDXSATG-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H74NO8P RETENTIONTIME: 12.1 IONMODE: Negative Links: MassBank UT002614; Comment: PrecursorMz=786.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 28 229.01 24 245.22 5 248.85 12 260.42 4 279.17 897 280.24 167 281.28 7 283.18 570 284.18 104 293.16 4 301.9 4 303.17 71 304.07 8 327.06 999 328.18 162 457.99 28 476.1 544 476.93 18 477.53 24 500.02 12 506.03 28 506.84 8 523.97 72 524.95 15 526.21 6 714 2 714.86 6 726.05 7 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 736.49 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(C(CCC=CCC=CCC=CCCCCCCC)=O)CC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(O)(=O)OCCN INCHI: InChI=1S/C41H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15,17,21-24,27-30,39H,3-14,16,18-20,25-26,31-38,42H2,1-2H3,(H,45,46)/b17-15-,23-21-,24-22-,29-27-,30-28- INCHIKEY: InChIKey=GCKLGRUZDXSATG-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H72NO8P RETENTIONTIME: 11.22 IONMODE: Negative Links: MassBank UT002615; Comment: PrecursorMz=736.49, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 277.19 406 279.12 999 280.11 170 315.33 13 408.04 20 474.04 121 474.67 65 540.93 12 635.61 27 716.98 30 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 784.49 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COP(O)(=O)OCCN)COC(CCC=CCC=CCC=CCCCCCCC)=O INCHI: InChI=1S/C45H72NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21-22,25-28,31-34,43H,3-4,6,8-10,12,14-15,20,23-24,29-30,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,18-16-,19-17-,22-21-,27-25-,28-26-,33-31-,34-32- INCHIKEY: InChIKey=GCKLGRUZDXSATG-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H72NO8P RETENTIONTIME: 9.14 IONMODE: Negative Links: MassBank UT002616; Comment: PrecursorMz=784.49, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 21 229.14 33 249.08 16 250.16 51 258.97 58 277.12 640 278.03 186 283.04 411 301.23 45 309.35 77 327.08 999 328.05 164 393.76 29 412.87 61 474.05 437 475.26 121 499.87 47 524.03 77 546.25 52 640.03 41 689.52 37 709.92 35 NAME: Phosphatidylethanolamine 19 PRECURSORMZ: 756.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OP(=O)(OCCN)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCCCCCCCCCC INCHI: InChI=1S/C42H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h23,25,29,31,40H,3-22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/b25-23-,31-29- INCHIKEY: InChIKey=GCKLGRUZDXSATG-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H80NO8P RETENTIONTIME: 33.32 IONMODE: Negative Links: MassBank UT002618; Comment: PrecursorMz=756.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 261.15 10 279.08 999 280.18 132 297.07 460 298.14 65 309.26 3 432.99 3 458.1 3 459.01 9 466.11 5 476.1 7 494.07 169 495.05 60 533.81 4 551.95 6 678.83 7 692.77 3 706.19 4 713.1 12 NAME: Phosphatidylethanolamine 19 PRECURSORMZ: 782.57 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP(OCCN)(O)=O)(COC(CCCCCCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCCCCCCCCC INCHI: InChI=1S/C44H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,25,27,31,33,42H,3-18,20,22-24,26,28-30,32,34-41,45H2,1-2H3,(H,48,49)/b21-19-,27-25-,33-31- INCHIKEY: InChIKey=NFMIMWNQWAWNDW-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H82NO8P RETENTIONTIME: 34.85 IONMODE: Negative Links: MassBank UT002619; Comment: PrecursorMz=782.57, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 279.29 63 297.15 342 298.27 126 305.12 999 306.16 77 422.89 66 494.04 197 502.41 62 550.32 81 553.66 51 577.64 77 643.06 44 695.3 289 696.14 91 699.57 26 700.46 109 709.83 89 723.12 234 725.42 30 752.37 66 NAME: Phosphatidylethanolamine 19 PRECURSORMZ: 780.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COP(OCCN)(O)=O)COC(CCCCCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C44H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,25,27,31,33,42H,3-12,14,16-18,20,22-24,26,28-30,32,34-41,45H2,1-2H3,(H,48,49)/b15-13-,21-19-,27-25-,33-31- INCHIKEY: InChIKey=NFMIMWNQWAWNDW-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H80NO8P RETENTIONTIME: 31.36 IONMODE: Negative Links: MassBank UT002620; Comment: PrecursorMz=780.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 31 259.17 78 260.12 10 261.23 3 280.63 2 284.84 2 297.14 498 298.14 51 303.12 999 304.18 115 317.13 1 330.04 2 331.1 1 370.68 1 374.92 3 432.8 1 439.14 1 465.13 1 475.76 1 476.4 2 477.1 1 480.28 2 481.83 4 494.09 273 495.19 43 500.09 27 500.8 3 602.52 3 698.27 5 721.22 2 729.89 7 738.15 3 NAME: Phosphatidylethanolamine 19 PRECURSORMZ: 804.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCC)CCCCCC(OCC(COP(OCCN)(O)=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)=O INCHI: InChI=1S/C46H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47)42-52-45(48)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,33,35,44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-32,34,36-43,47H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,23-22-,29-27-,35-33- INCHIKEY: InChIKey=NFMIMWNQWAWNDW-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H80NO8P RETENTIONTIME: 29.05 IONMODE: Negative Links: MassBank UT002621; Comment: PrecursorMz=804.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 25 241.04 14 281.16 8 283.13 574 284.41 41 297.12 889 298.17 54 304.41 8 307.35 7 309.13 46 310.03 17 327.11 999 328.08 105 339 6 476.15 59 494.18 545 495.03 79 506.03 7 506.86 9 524.12 83 567.34 16 680.91 52 730.22 50 743.32 84 744.19 52 746.13 22 NAME: Phosphatidylethanolamine 20 PRECURSORMZ: 770.57 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OP(=O)(OCCN)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCCCCCCCCCC INCHI: InChI=1S/C43H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h24,26,30,32,41H,3-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b26-24-,32-30- INCHIKEY: InChIKey=NFMIMWNQWAWNDW-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H82NO8P RETENTIONTIME: 37.66 IONMODE: Negative Links: MassBank UT002622; Comment: PrecursorMz=770.57, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 233.21 1 261.23 2 261.92 3 279.03 999 280.09 148 283.18 4 307.26 3 311.15 457 312.14 67 398.62 2 447.03 2 458.2 11 475.96 3 476.92 4 490.19 14 491.18 4 508.09 181 509.19 28 551.52 1 577.03 2 605.67 3 725.64 1 NAME: Phosphatidylethanolamine 20 PRECURSORMZ: 796.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP(OCCN)(O)=O)(COC(CCCCCCCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCCCCCCCCC INCHI: InChI=1S/C45H84NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,26,28,32,34,43H,3-19,21,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b22-20-,28-26-,34-32- INCHIKEY: InChIKey=NFMIMWNQWAWNDW-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H84NO8P RETENTIONTIME: 39 IONMODE: Negative Links: MassBank UT002623; Comment: PrecursorMz=796.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 305.01 999 306.02 162 311.1 335 312.17 89 484.34 39 490.27 29 507.96 150 567.67 34 709.02 27 731.72 45 735.54 72 736.31 46 737.47 25 739.04 15 744.34 36 751.53 36 752.78 23 763.55 18 NAME: Phosphatidylethanolamine 20 PRECURSORMZ: 794.57 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COP(OCCN)(O)=O)COC(CCCCCCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C45H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,26,28,32,34,43H,3-13,15,17-19,21,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b16-14-,22-20-,28-26-,34-32- INCHIKEY: InChIKey=NFMIMWNQWAWNDW-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H82NO8P RETENTIONTIME: 35.81 IONMODE: Negative Links: MassBank UT002624; Comment: PrecursorMz=794.57, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 24 231.03 1 247.19 2 259.17 91 260.15 1 282.98 3 285.32 10 303.09 999 304.19 110 311.17 595 312.24 61 332.35 2 481.95 3 483.23 4 490.19 12 500 29 508.11 287 509.04 37 524.13 3 706.86 1 711.48 2 712.29 3 720.65 2 730.83 19 742.32 2 NAME: Phosphatidylethanolamine 20 PRECURSORMZ: 792.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCCC(=O)OC(COP(OCCN)(O)=O)COC(CCCCCCCCCCCCCCCCCCC)=O)=CCC=CCC=CCC=CCCC INCHI: InChI=1S/C45H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h8,10,14,16,20,22,26,28,32,34,43H,3-7,9,11-13,15,17-19,21,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b10-8-,16-14-,22-20-,28-26-,34-32- INCHIKEY: InChIKey=NFMIMWNQWAWNDW-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H80NO8P RETENTIONTIME: 30.87 IONMODE: Negative Links: MassBank UT002625; Comment: PrecursorMz=792.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 257.34 95 270.2 88 301.07 999 311.09 998 312.11 33 329.04 42 329.88 118 447.32 82 480.3 51 481.56 61 508.07 611 508.98 95 680.76 69 703.45 94 710.46 86 718.4 287 760.33 43 NAME: Phosphatidylethanolamine 20 PRECURSORMZ: 818.57 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)CC(COP(OCCN)(O)=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O INCHI: InChI=1S/C47H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,34,36,45H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-33,35,37-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,24-22-,30-28-,36-34- INCHIKEY: InChIKey=NFMIMWNQWAWNDW-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H82NO8P RETENTIONTIME: 33.78 IONMODE: Negative Links: MassBank UT002626; Comment: PrecursorMz=818.57, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 255.18 4 257.04 9 283.1 496 284.27 55 309.1 15 311.14 999 312.08 192 327.07 886 328.16 137 382.33 4 490.51 5 505.78 24 508.06 684 509.13 75 524.1 43 644.73 17 697.29 12 744.18 82 753.78 6 769.39 5 NAME: Phosphatidylethanolamine 20 PRECURSORMZ: 816.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCCCCCCCCCCCCCCC)C(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C47H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,33-36,45H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-32,37-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,24-22-,30-28-,35-33-,36-34- INCHIKEY: InChIKey=NFMIMWNQWAWNDW-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H80NO8P RETENTIONTIME: 23.35 IONMODE: Negative Links: MassBank UT002627; Comment: PrecursorMz=816.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 248.77 12 267.46 20 283.11 441 284.02 98 284.71 8 309.22 963 310.26 108 327.06 821 328.15 128 452.3 24 488.2 91 506.05 924 507.05 108 524.33 13 524.94 19 719.55 21 736.17 11 742.12 999 742.88 15 755.49 40 756.09 70 770.38 34 NAME: Phosphatidylethanolamine 20 PRECURSORMZ: 814.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(C(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)C(COC(=O)CCC=CCC=CCCCCCCCCCCCC)COP(O)(=O)OCCN INCHI: InChI=1S/C47H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,27-30,33-36,45H,3-4,6,8-10,12,14-16,18,20-21,23,25-26,31-32,37-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,24-22-,29-27-,30-28-,35-33-,36-34- INCHIKEY: InChIKey=NFMIMWNQWAWNDW-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H78NO8P RETENTIONTIME: 17.53 IONMODE: Negative Links: MassBank UT002628; Comment: PrecursorMz=814.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 283.05 259 307.09 999 308.08 216 309.3 55 327.2 731 328.1 143 379.01 29 486.29 29 504.08 429 505.21 48 507.09 15 570.7 30 652.74 71 740.13 463 NAME: Phosphatidylethanolamine 20 PRECURSORMZ: 788.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COP(O)(=O)OCCN)COC(CCC=CCC=CCC=CCCCCCCCCC)=O INCHI: InChI=1S/C45H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,19-22,25-28,31-34,43H,3-13,15,17-18,23-24,29-30,35-42,46H2,1-2H3,(H,49,50)/b16-14-,21-19-,22-20-,27-25-,28-26-,33-31-,34-32- INCHIKEY: InChIKey=NFMIMWNQWAWNDW-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H76NO8P RETENTIONTIME: 14.82 IONMODE: Negative Links: MassBank UT002629; Comment: PrecursorMz=788.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 251.17 58 258.99 49 259.89 70 279.31 19 280.94 85 303.04 999 303.9 100 305.11 359 306.11 185 410.21 48 502.11 159 503.1 66 505.19 311 506.09 148 507.21 75 666.38 16 706.01 21 714.06 603 736.07 18 NAME: Phosphatidylethanolamine 20 PRECURSORMZ: 810.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCC=CCCCCCC)=CCC=CCCC(OCC(OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C47H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27-30,33-36,45H,3-4,6,8-10,12,15,18,21,25-26,31-32,37-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,16-14-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- INCHIKEY: InChIKey=NFMIMWNQWAWNDW-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H74NO8P RETENTIONTIME: 10.84 IONMODE: Negative Links: MassBank UT002630; Comment: PrecursorMz=810.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 246.96 21 259.02 79 283.08 102 303.06 999 304.12 98 326.98 333 500.17 37 501 38 523.98 135 525.01 118 604.51 10 723.17 9 NAME: Phosphatidylethanolamine 22 PRECURSORMZ: 798.6 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC(OCC(COP(OCCN)(O)=O)OC(CCC=CCC=CCCCCCCCCCC)=O)=O)CCCCCCCCCCCCCCC INCHI: InChI=1S/C45H86NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h26,28,32,34,43H,3-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b28-26-,34-32- INCHIKEY: InChIKey=NFMIMWNQWAWNDW-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H86NO8P RETENTIONTIME: 44.54 IONMODE: Negative Links: MassBank UT002631; Comment: PrecursorMz=798.6, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 278.99 999 280.19 68 339.24 496 340.23 104 417.86 4 458.02 10 459.14 5 477.49 6 519.34 16 536.15 160 668.2 18 697.28 5 705.14 21 715.89 10 717.61 7 739.09 19 NAME: Phosphatidylethanolamine 22 PRECURSORMZ: 796.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C=CCCC(OC(COC(CCC=CCCCCCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O)C=CCCCCCCCCCC INCHI: InChI=1S/C45H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h26,28,31-34,43H,3-25,27,29-30,35-42,46H2,1-2H3,(H,49,50)/b28-26-,33-31-,34-32- INCHIKEY: InChIKey=NFMIMWNQWAWNDW-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H84NO8P RETENTIONTIME: 34.18 IONMODE: Negative Links: MassBank UT002632; Comment: PrecursorMz=796.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 262.31 111 279.13 999 279.99 191 307.06 155 311.4 42 337.29 849 448.39 34 457.8 40 476.31 58 477.85 145 508.64 40 510.28 25 533.6 68 534.36 157 590.64 34 604.36 23 616.28 63 714.31 48 732.02 103 736.18 51 NAME: Phosphatidylethanolamine 22 PRECURSORMZ: 834.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(C(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)C(COP(OCCN)(O)=O)COC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O INCHI: InChI=1S/C49H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,47H,3-4,9-10,15-16,21-22,27-28,33-34,39-46,50H2,1-2H3,(H,53,54)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- INCHIKEY: InChIKey=DHNRXBZYEKSXIM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C49H74NO8P RETENTIONTIME: 9.62 IONMODE: Negative Links: MassBank UT002633; CAS 87879-53-6; Comment: PrecursorMz=834.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 256.71 14 283.1 602 284.02 50 285.02 43 327.09 999 328.13 182 523.88 550 524.97 148 548.82 24 572.2 30 629.43 67 747 48 784.49 42 NAME: Phosphatidylethanolamine alkenyl 16 PRECURSORMZ: 724.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC)=CCC=CCC=CCCC(OC(COP(O)(=O)OCCN)COC=CCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h19-20,22,24,28,30,33,36,40H,3-18,21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b20-19-,24-22-,30-28-,36-33+ INCHIKEY: InChIKey=DHNRXBZYEKSXIM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H76NO7P RETENTIONTIME: 25.57 IONMODE: Negative Links: MassBank UT002634; Comment: PrecursorMz=724.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 287.23 19 305.1 999 306.17 235 397.13 7 420.2 14 436.06 291 437.33 87 454.93 21 458.7 12 683.66 8 704.62 15 NAME: Phosphatidylethanolamine alkenyl 16 PRECURSORMZ: 722.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COP(O)(=O)OCCN)COC=CCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C41H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h13,15,19-20,22,24,28,30,33,36,40H,3-12,14,16-18,21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b15-13-,20-19-,24-22-,30-28-,36-33+ INCHIKEY: InChIKey=DHNRXBZYEKSXIM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H74NO7P RETENTIONTIME: 22.43 IONMODE: Negative Links: MassBank UT002635; Comment: PrecursorMz=722.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 205.07 9 205.92 1 217.08 1 218.88 1 239.11 4 255.08 1 259.05 67 260.08 1 268.21 1 285.19 3 301.05 5 303.01 999 304.08 34 375.2 4 393.01 1 418.07 45 418.8 2 419.41 3 436.12 370 437.15 18 464.87 1 483.18 1 703.91 3 NAME: Phosphatidylethanolamine alkenyl 16 PRECURSORMZ: 720.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=COCC(OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O)COP(O)(=O)OCCN)CCCCCCCCCCCCCC INCHI: InChI=1S/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,22,24,28,30,33,36,40H,3-6,8,10-12,14,16-18,21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b9-7-,15-13-,20-19-,24-22-,30-28-,36-33+ INCHIKEY: InChIKey=DHNRXBZYEKSXIM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H72NO7P RETENTIONTIME: 17.94 IONMODE: Negative Links: MassBank UT002636; Comment: PrecursorMz=720.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 236.99 19 257 425 301.08 999 302.18 172 375.22 34 418.16 71 436.11 743 437.33 263 614.3 21 720.81 53 NAME: Phosphatidylethanolamine alkenyl 16 PRECURSORMZ: 750.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCCCCCCCC INCHI: InChI=1S/C43H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h17,19,21-22,24,26,30,32,35,38,42H,3-16,18,20,23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b19-17-,22-21-,26-24-,32-30-,38-35+ INCHIKEY: InChIKey=DHNRXBZYEKSXIM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H78NO7P RETENTIONTIME: 27.41 IONMODE: Negative Links: MassBank UT002637; Comment: PrecursorMz=750.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 287.03 25 301.11 4 302.97 24 304.91 8 313.2 5 331.11 999 332.13 113 332.79 13 418.18 36 419.29 4 436.14 302 437.25 21 446.23 5 464.31 11 NAME: Phosphatidylethanolamine alkenyl 16 PRECURSORMZ: 748.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC INCHI: InChI=1S/C43H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,24,26,30,32,35,38,42H,3-10,12,14-16,18,20,23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b13-11-,19-17-,22-21-,26-24-,32-30-,38-35+ INCHIKEY: InChIKey=DHNRXBZYEKSXIM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H76NO7P RETENTIONTIME: 22.74 IONMODE: Negative Links: MassBank UT002638; CAS 139367-65-0; Comment: PrecursorMz=748.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 37 229.21 2 231.19 3 232.77 4 239.28 1 250.16 1 251 10 254.89 1 257.23 1 259.11 5 260.19 3 283.18 9 285.15 103 286.27 15 286.95 1 303.04 35 310.76 6 327.02 14 327.75 1 329.06 999 330.17 107 375 6 376.22 3 394.84 2 418.12 54 419.18 8 436.11 382 437.21 56 438.26 8 439.54 2 443.78 4 462.34 2 464.13 2 508.06 6 640.91 4 674.48 1 705.29 2 748.98 3 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 728.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC=COCC(OC(CCC=CCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)CCCCCCCCCCCCC INCHI: InChI=1S/C41H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33,36,40H,3-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b30-28-,36-33+ INCHIKEY: InChIKey=DHNRXBZYEKSXIM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H80NO7P RETENTIONTIME: 39.37 IONMODE: Negative Links: MassBank UT002639; Comment: PrecursorMz=728.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 281.08 999 282.15 168 309.16 11 340.51 16 445.72 18 447.63 15 464.3 218 465.13 40 550.42 20 564.02 39 630.56 14 646.11 7 656.29 7 667.43 7 671.01 42 713.31 92 728.21 11 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 726.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC=COCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(O)(=O)OCCN)CCCCCCCCCCCCC INCHI: InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,33,36,40H,3-21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b24-22-,30-28-,36-33+ INCHIKEY: InChIKey=DHNRXBZYEKSXIM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H78NO7P RETENTIONTIME: 32.91 IONMODE: Negative Links: MassBank UT002640; Comment: PrecursorMz=726.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 218.68 7 260.92 9 266.61 7 279.07 999 280.31 81 307.18 11 446 49 447.42 18 464.29 152 465.28 11 496.73 5 553.39 4 666.5 8 711.57 3 726.82 8 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 726.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC=COCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(O)(=O)OCCN)CCCCCCCCCCCCC INCHI: InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,33,36,40H,3-21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b24-22-,30-28-,36-33+ INCHIKEY: InChIKey=DHNRXBZYEKSXIM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H78NO7P RETENTIONTIME: 32.91 IONMODE: Negative Links: MassBank UT002641; Comment: PrecursorMz=726.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 218.68 7 260.92 9 266.61 7 279.07 999 280.31 81 307.18 11 446 49 447.42 18 464.29 152 465.28 11 496.73 5 553.39 4 666.5 8 711.57 3 726.82 8 NAME: Phosphatidylethanolamine alkenyl 20 PRECURSORMZ: 754.58 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCC=CCC=CCCC(OC(COP(OCCN)(O)=O)COCCCC=CCCCCCCCCCCCCCCC)=O)CCCCC INCHI: InChI=1S/C43H82NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44)51-43(45)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h24,26,29-32,42H,3-23,25,27-28,33-41,44H2,1-2H3,(H,46,47)/b26-24-,31-29-,32-30- INCHIKEY: InChIKey=DHNRXBZYEKSXIM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H82NO7P RETENTIONTIME: 41.65 IONMODE: Negative Links: MassBank UT002642; Comment: PrecursorMz=754.58, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 261.35 31 279.14 999 280.23 347 330.19 22 462.19 28 473.93 12 475.37 10 492.25 219 493.09 76 631 114 NAME: Phosphatidylethanolamine alkenyl 20 PRECURSORMZ: 754.58 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCC=CCC=CCCC(OC(COP(OCCN)(O)=O)COCCCC=CCCCCCCCCCCCCCCC)=O)CCCCC INCHI: InChI=1S/C43H82NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44)51-43(45)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h24,26,29-32,42H,3-23,25,27-28,33-41,44H2,1-2H3,(H,46,47)/b26-24-,31-29-,32-30- INCHIKEY: InChIKey=DHNRXBZYEKSXIM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H82NO7P RETENTIONTIME: 41.65 IONMODE: Negative Links: MassBank UT002643; Comment: PrecursorMz=754.58, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 261.35 31 279.14 999 280.23 347 330.19 22 462.19 28 473.93 12 475.37 10 492.25 219 493.09 76 631 114 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 750.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC INCHI: InChI=1S/C43H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,24,26,30,32,35,38,42H,3-12,14,16-18,20,22-23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b15-13-,21-19-,26-24-,32-30-,38-35+ INCHIKEY: InChIKey=DHNRXBZYEKSXIM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H78NO7P RETENTIONTIME: 30.61 IONMODE: Negative Links: MassBank UT002644; Comment: PrecursorMz=750.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 24 217.12 1 219.01 1 230.03 1 233.09 1 256.33 1 259.11 80 259.96 9 267.2 1 284.99 14 301.22 2 303.09 999 304.12 79 331.1 2 391.74 1 403.07 4 404.25 3 414.03 1 446.3 74 447.21 15 464.16 430 465.23 39 482.23 2 491.74 1 667.33 3 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 748.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCC INCHI: InChI=1S/C43H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h7,9,13,15,19,21,24,26,30,32,35,38,42H,3-6,8,10-12,14,16-18,20,22-23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b9-7-,15-13-,21-19-,26-24-,32-30-,38-35+ INCHIKEY: InChIKey=DHNRXBZYEKSXIM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H76NO7P RETENTIONTIME: 25.75 IONMODE: Negative Links: MassBank UT002645; Comment: PrecursorMz=748.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 223.18 50 257.22 392 258.16 47 286.14 21 301.09 999 302.16 209 446.3 85 462.19 106 464.13 917 465.2 128 716.41 10 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 778.58 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCC)CCCCC=COCC(COP(OCCN)(O)=O)OC(CCC=CCC=CCC=CCC=CCCCCCCCC)=O INCHI: InChI=1S/C45H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19,22-23,26,28,32,34,37,40,44H,3-16,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b19-17-,23-22-,28-26-,34-32-,40-37+ INCHIKEY: InChIKey=DHNRXBZYEKSXIM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H82NO7P RETENTIONTIME: 35.97 IONMODE: Negative Links: MassBank UT002646; Comment: PrecursorMz=778.58, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 232.93 4 285.22 12 287.3 11 288.27 13 331.09 999 332.16 78 421.86 25 446.17 65 447.16 21 464.17 565 465.23 92 556.66 7 704.15 8 707.66 17 713.7 18 718.18 5 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 774.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCC)CCCCC=COCC(COP(OCCN)(O)=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O INCHI: InChI=1S/C45H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,37,40,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32-,40-37+ INCHIKEY: InChIKey=MWWBDLRPMWTLRX-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H78NO7P RETENTIONTIME: 28.5 IONMODE: Negative Links: MassBank UT002647; CAS 139367-62-7; Comment: PrecursorMz=774.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 26 228.98 34 230.05 6 249.08 7 250 2 257.08 2 267.08 2 279.04 2 281.16 24 283.11 518 284.2 46 292.92 1 309.13 5 327.04 999 328.09 94 403.31 1 419.17 11 446.16 150 447.21 10 464.15 937 465.27 75 466.41 4 493.04 12 506.19 8 511.48 6 692.02 2 717.14 3 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 726.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(OP(OCC(COC=CCC=CCCCCCCCCCCCCC)OC(CCC=CCCCCCCCCCCCCC)=O)(O)=O)CN INCHI: InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,33,36,40H,3-26,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b29-27-,30-28-,36-33+ INCHIKEY: InChIKey=MWWBDLRPMWTLRX-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H78NO7P RETENTIONTIME: 29 IONMODE: Negative Links: MassBank UT002648; Comment: PrecursorMz=726.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 279.24 15 281.08 999 282.04 40 444.25 11 445.47 23 462.15 110 463.09 22 621.8 9 662.92 38 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 748.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(OCC(OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)COC=CCC=CCCCCCCCCCCCCC)(O)=O INCHI: InChI=1S/C43H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,24,26,29-32,35,38,42H,3-12,14,16-18,20,22-23,25,27-28,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b15-13-,21-19-,26-24-,31-29-,32-30-,38-35+ INCHIKEY: InChIKey=MWWBDLRPMWTLRX-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H76NO7P RETENTIONTIME: 21.63 IONMODE: Negative Links: MassBank UT002649; Comment: PrecursorMz=748.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 24 259.04 73 259.91 10 281.24 7 283.26 27 284.44 18 285.21 11 303.05 999 304.11 130 305.09 8 328.46 13 329.08 12 401.12 4 402.62 2 410.45 4 420.33 4 421.38 5 434.14 3 437.18 7 438.11 2 444.17 60 445.47 9 462.12 509 463.16 49 482.24 7 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 776.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(C(COC=CCC=CCCCCCCCCCCCCC)COP(O)(=O)OCCN)C(=O)CCC=CCC=CCC=CCC=CCCCCCCCC INCHI: InChI=1S/C45H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19,22-23,26,28,31-34,37,40,44H,3-16,18,20-21,24-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b19-17-,23-22-,28-26-,33-31-,34-32-,40-37+ INCHIKEY: InChIKey=MWWBDLRPMWTLRX-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H80NO7P RETENTIONTIME: 26.27 IONMODE: Negative Links: MassBank UT002650; Comment: PrecursorMz=776.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 254.93 8 281.11 23 283.19 24 287.09 37 329.35 25 331.2 999 332.2 208 444.33 52 445.41 37 460.17 14 462.27 198 463.26 83 465.14 16 563.73 13 702.34 39 714.43 8 716.37 70 717.29 19 718.22 43 719.69 26 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 774.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(C(COC=CCC=CCCCCCCCCCCCCC)COP(O)(=O)OCCN)C(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC INCHI: InChI=1S/C45H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,26,28,31-34,37,40,44H,3-10,12,14-16,18,20-21,24-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b13-11-,19-17-,23-22-,28-26-,33-31-,34-32-,40-37+ INCHIKEY: InChIKey=MWWBDLRPMWTLRX-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H78NO7P RETENTIONTIME: 21.74 IONMODE: Negative Links: MassBank UT002651; Comment: PrecursorMz=774.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 27 250.62 10 255.21 74 281.15 9 283.34 18 285.08 106 286.13 32 303.38 18 307.08 179 308.29 105 329.19 999 330.18 171 391.27 20 443.55 51 444.27 79 462.15 304 463.16 59 465.21 8 483.21 27 483.96 5 507.76 9 516.89 10 517.99 10 537.19 12 648.86 13 700.06 14 700.85 5 714.25 10 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 772.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CCCC(OC(COC=CCC=CCCCCCCCCCCCCC)COP(O)(=O)OCCN)=O)CC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C45H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,31-34,37,40,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,28-26-,33-31-,34-32-,40-37+ INCHIKEY: InChIKey=MWWBDLRPMWTLRX-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H76NO7P RETENTIONTIME: 19.71 IONMODE: Negative Links: MassBank UT002652; Comment: PrecursorMz=772.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 229.06 21 241 21 249.07 7 281.05 42 283.06 588 284.16 121 309.42 12 327.04 918 328.25 151 401.15 21 417.23 6 443.99 136 445.23 12 462.12 999 463.11 109 490.92 10 493.4 8 505.73 7 595.77 9 727.75 7 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 770.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CCCC(=O)OC(COP(O)(=O)OCCN)COC=CCC=CCC=CCCCCCCCCCC)CC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C45H74NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,25-28,31-34,37,40,44H,3-4,6,8-10,12,14-16,18,20-21,24,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,27-25-,28-26-,33-31-,34-32-,40-37+ INCHIKEY: InChIKey=MWWBDLRPMWTLRX-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H74NO7P RETENTIONTIME: 14.4 IONMODE: Negative Links: MassBank UT002653; Comment: PrecursorMz=770.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 256.04 33 283.27 582 284.17 113 302.92 119 304.19 113 327.06 999 328.02 248 441.99 446 460.28 824 461.26 367 465 110 483.15 139 484.03 53 605.62 86 712.05 66 713.11 95 772.91 63 NAME: Phosphatidylethanolamine alkenyl 20 PRECURSORMZ: 778.58 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCCCCCC)COP(OCCN)(O)=O INCHI: InChI=1S/C45H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-50-42-44(43-52-54(48,49)51-41-39-46)53-45(47)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,26,28,32,34,37,40,44H,3-13,15,17-19,21,23-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b16-14-,22-20-,28-26-,34-32-,40-37+ INCHIKEY: InChIKey=MWWBDLRPMWTLRX-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H82NO7P RETENTIONTIME: 39.75 IONMODE: Negative Links: MassBank UT002654; Comment: PrecursorMz=778.58, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 259.2 65 260.11 42 284.99 14 303.04 999 304.13 166 430.99 9 474.11 63 474.96 5 482.36 4 492.21 450 493.3 45 608.14 5 614.39 13 694.82 6 698.61 22 747.26 25 764.32 6 NAME: Phosphatidylethanolamine alkenyl 20 PRECURSORMZ: 802.57 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(OCCN)(O)=O)C=CCCCCCCCCCCCCCCCCCC INCHI: InChI=1S/C47H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,34,36,39,42,46H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,24-23-,30-28-,36-34-,42-39+ INCHIKEY: InChIKey=MWWBDLRPMWTLRX-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H82NO7P RETENTIONTIME: 37.44 IONMODE: Negative Links: MassBank UT002655; Comment: PrecursorMz=802.57, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 229.06 22 249.08 13 283.11 476 284.16 46 297.16 10 311.24 13 327.03 999 327.98 93 430.98 5 431.61 5 447.14 6 474.32 150 492.19 847 493.11 131 547.27 8 624.42 6 719.41 7 728.24 5 730.61 4 744.1 4 NAME: Phosphatidylethanolamine alkyl 16 PRECURSORMZ: 724.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(OP(O)(=O)OCCN)C(COCCCCCCCCCCCCCCCC)OC(CCC=CCC=CCC=CCC=CCCCCCC)=O INCHI: InChI=1S/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h13,15,19-20,22,24,28,30,40H,3-12,14,16-18,21,23,25-27,29,31-39,42H2,1-2H3,(H,44,45)/b15-13-,20-19-,24-22-,30-28- INCHIKEY: InChIKey=MWWBDLRPMWTLRX-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H76NO7P RETENTIONTIME: 24.22 IONMODE: Negative Links: MassBank UT002656; Comment: PrecursorMz=724.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 231.05 16 258.97 87 281.27 26 283.16 35 303.09 999 303.72 22 305.04 19 419.15 27 420.23 70 438.05 644 439.1 80 703.67 28 NAME: Phosphatidylethanolamine alkyl 18 PRECURSORMZ: 728.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(OP(O)(=O)OCCN)C(COCCCCCCCCCCCCCCCCCC)OC(CCC=CCC=CCCCCCCCCCC)=O INCHI: InChI=1S/C41H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,40H,3-21,23,25-27,29,31-39,42H2,1-2H3,(H,44,45)/b24-22-,30-28- INCHIKEY: InChIKey=MWWBDLRPMWTLRX-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H80NO7P RETENTIONTIME: 34.75 IONMODE: Negative Links: MassBank UT002657; Comment: PrecursorMz=728.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 255.17 9 278.98 999 280.21 165 390.99 29 448.35 19 466.06 225 467.14 30 632.62 9 646.25 33 646.86 30 NAME: Phosphatidylethanolamine alkyl 18 PRECURSORMZ: 728.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(OP(O)(=O)OCCN)C(COCCCCCCCCCCCCCCCCCC)OC(CCC=CCC=CCCCCCCCCCC)=O INCHI: InChI=1S/C41H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,40H,3-21,23,25-27,29,31-39,42H2,1-2H3,(H,44,45)/b24-22-,30-28- INCHIKEY: InChIKey=MWWBDLRPMWTLRX-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H80NO7P RETENTIONTIME: 34.75 IONMODE: Negative Links: MassBank UT002658; Comment: PrecursorMz=728.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 255.17 9 278.98 999 280.21 165 390.99 29 448.35 19 466.06 225 467.14 30 632.62 9 646.25 33 646.86 30 NAME: Phosphatidylethanolamine alkyl 20 PRECURSORMZ: 756.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCCOCC(COP(OCCN)(O)=O)OC(CCC=CCC=CCCCCCCCCCC)=O)CCCCC INCHI: InChI=1S/C43H84NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44)51-43(45)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h24,26,30,32,42H,3-23,25,27-29,31,33-41,44H2,1-2H3,(H,46,47)/b26-24-,32-30- INCHIKEY: InChIKey=MWWBDLRPMWTLRX-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H84NO7P RETENTIONTIME: 43.64 IONMODE: Negative Links: MassBank UT002659; Comment: PrecursorMz=756.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 260.89 15 261.9 11 279.1 999 280.09 163 390.84 4 433.19 6 476.25 49 477.06 7 494.15 291 495.22 73 516.24 12 578.26 5 580.29 3 658.45 6 674.13 11 678.42 3 685.42 3 686.49 3 696.31 12 708.25 6 724.38 10 729.07 3 756.78 6 NAME: Phosphatidylethanolamine alkyl 20 PRECURSORMZ: 756.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCCOCC(COP(OCCN)(O)=O)OC(CCC=CCC=CCCCCCCCCCC)=O)CCCCC INCHI: InChI=1S/C43H84NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44)51-43(45)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h24,26,30,32,42H,3-23,25,27-29,31,33-41,44H2,1-2H3,(H,46,47)/b26-24-,32-30- INCHIKEY: InChIKey=MWWBDLRPMWTLRX-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H84NO7P RETENTIONTIME: 43.64 IONMODE: Negative Links: MassBank UT002660; Comment: PrecursorMz=756.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 260.89 15 261.9 11 279.1 999 280.09 163 390.84 4 433.19 6 476.25 49 477.06 7 494.15 291 495.22 73 516.24 12 578.26 5 580.29 3 658.45 6 674.13 11 678.42 3 685.42 3 686.49 3 696.31 12 708.25 6 724.38 10 729.07 3 756.78 6 NAME: Phosphatidylethanolamine alkyl 18 PRECURSORMZ: 752.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC(=O)OC(COP(OCCN)(O)=O)COCCCCCCCCCCCCCCCCCC)=CCC=CCC=CCC=CCCCCCC INCHI: InChI=1S/C43H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,24,26,30,32,42H,3-12,14,16-18,20,22-23,25,27-29,31,33-41,44H2,1-2H3,(H,46,47)/b15-13-,21-19-,26-24-,32-30- INCHIKEY: InChIKey=FZXISNSWEXTPMF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H80NO7P RETENTIONTIME: 32.64 IONMODE: Negative Links: MassBank UT002661; Comment: PrecursorMz=752.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 259.23 76 260.14 38 303.05 999 304.07 133 305.2 10 419.11 15 448.35 60 449.45 14 466.2 433 505.67 14 670.86 13 692.16 21 708.97 24 719.41 25 752.89 7 NAME: Phosphatidylethanolamine alkyl 20 PRECURSORMZ: 780.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COP(OCCN)(O)=O)COCCCCCCCCCCCCCCCCCCCC INCHI: InChI=1S/C45H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-50-42-44(43-52-54(48,49)51-41-39-46)53-45(47)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,26,28,32,34,44H,3-13,15,17-19,21,23-25,27,29-31,33,35-43,46H2,1-2H3,(H,48,49)/b16-14-,22-20-,28-26-,34-32- INCHIKEY: InChIKey=FZXISNSWEXTPMF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H84NO7P RETENTIONTIME: 41.97 IONMODE: Negative Links: MassBank UT002662; Comment: PrecursorMz=780.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 259.28 36 303.13 999 303.99 25 304.61 15 333.18 85 403.06 46 464.28 132 476.41 44 494.33 394 495.33 162 616.62 19 633.26 25 679.15 47 705.13 16 719.47 30 NAME: Phosphatidylethanolamine alkyl 20 PRECURSORMZ: 804.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: P(OCC(COCCCCCCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)(OCCN)(O)=O INCHI: InChI=1S/C47H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,34,36,46H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-45,48H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,24-23-,30-28-,36-34- INCHIKEY: InChIKey=FZXISNSWEXTPMF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H84NO7P RETENTIONTIME: 39.56 IONMODE: Negative Links: MassBank UT002663; CAS 280135-74-2; Comment: PrecursorMz=804.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 229.1 71 283.21 588 284.32 142 326.49 52 327.11 790 328.29 89 474.36 66 476.27 125 492.26 91 492.92 67 494.2 999 495.46 167 721.96 82 730.12 43 786.56 138 789.58 40 NAME: Phosphatidylethanolamine lyso 16 PRECURSORMZ: 452.28 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)29-20(18-23)19-28-30(25,26)27-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26) INCHIKEY: InChIKey=FZXISNSWEXTPMF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C21H44NO7P RETENTIONTIME: 2.47 IONMODE: Negative Links: MassBank UT002664; CAS 10187-40-3; LIPIDBANK PGP3084; Comment: PrecursorMz=452.28, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 195.76 6 213.96 16 255.05 999 255.71 16 282.08 8 288.64 8 315.7 12 322.97 10 373.03 6 406.3 17 420.06 5 NAME: Phosphatidylethanolamine lyso 17 PRECURSORMZ: 466.29 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C22H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(25)30-21(19-24)20-29-31(26,27)28-18-17-23/h21,24H,2-20,23H2,1H3,(H,26,27) INCHIKEY: InChIKey=FZXISNSWEXTPMF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C22H46NO7P RETENTIONTIME: 3.2 IONMODE: Negative Links: MassBank UT002665; Comment: PrecursorMz=466.29, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 195.79 9 214.07 17 269.09 999 270.06 8 302.85 5 353.86 6 384.73 4 405.13 3 430.11 3 435.69 4 NAME: Phosphatidylethanolamine lyso 18 PRECURSORMZ: 480.31 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28) INCHIKEY: InChIKey=FZXISNSWEXTPMF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C23H48NO7P RETENTIONTIME: 3.84 IONMODE: Negative Links: MassBank UT002666; CAS 106182-18-7; Comment: PrecursorMz=480.31, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 139.77 1 150.63 1 152.72 1 195.9 19 213.87 10 265.24 1 283.07 999 284.19 10 406.25 1 419.31 4 NAME: Phosphatidylethanolamine lyso 18 PRECURSORMZ: 478.29 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCC=CCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h14-15,22,25H,2-13,16-21,24H2,1H3,(H,27,28)/b15-14- INCHIKEY: InChIKey=FZXISNSWEXTPMF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C23H46NO7P RETENTIONTIME: 2.59 IONMODE: Negative Links: MassBank UT002667; Comment: PrecursorMz=478.29, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 139.73 1 152.75 1 163.15 1 195.92 24 213.92 12 221.89 1 249.08 1 277.04 2 281.08 999 282.22 17 303.25 1 382.38 1 417.02 5 NAME: Phosphatidylethanolamine lyso 18 PRECURSORMZ: 476.28 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCC=CCC=CCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h11-12,14-15,22,25H,2-10,13,16-21,24H2,1H3,(H,27,28)/b12-11-,15-14- INCHIKEY: InChIKey=FZXISNSWEXTPMF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C23H44NO7P RETENTIONTIME: 2 IONMODE: Negative Links: MassBank UT002668; Comment: PrecursorMz=476.28, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 139.52 1 195.85 1 213.92 14 279.06 999 279.69 4 303.2 1 344.25 1 380.07 2 387.75 2 392.59 1 394.27 3 415.13 1 415.75 1 NAME: Phosphatidylethanolamine lyso 20 PRECURSORMZ: 508.34 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C25H52NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h24,27H,2-23,26H2,1H3,(H,29,30) INCHIKEY: InChIKey=FZXISNSWEXTPMF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C25H52NO7P RETENTIONTIME: 6.31 IONMODE: Negative Links: MassBank UT002669; Comment: PrecursorMz=508.34, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 196.15 14 213.95 9 311.24 999 312.13 95 394.73 8 410.65 21 447.37 35 NAME: Phosphatidylethanolamine lyso 20 PRECURSORMZ: 506.33 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCC=CCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C25H50NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h16-17,24,27H,2-15,18-23,26H2,1H3,(H,29,30)/b17-16- INCHIKEY: InChIKey=FZXISNSWEXTPMF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C25H50NO7P RETENTIONTIME: 3.63 IONMODE: Negative Links: MassBank UT002670; Comment: PrecursorMz=506.33, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 195.97 27 309.21 999 310.06 148 342.61 7 355.51 4 407.82 10 420.94 7 446.7 7 NAME: Phosphatidylethanolamine lyso 20 PRECURSORMZ: 502.29 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCC=CCC=CCC=CCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h10-11,13-14,16-17,24,27H,2-9,12,15,18-23,26H2,1H3,(H,29,30)/b11-10-,14-13-,17-16- INCHIKEY: InChIKey=FZXISNSWEXTPMF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C25H46NO7P RETENTIONTIME: 2.14 IONMODE: Negative Links: MassBank UT002671; Comment: PrecursorMz=502.29, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 211.77 10 213.81 9 259.06 18 279.03 10 303.05 11 305.06 999 306.04 31 325.09 8 359.66 4 411.32 6 421 8 427.58 10 444.83 9 NAME: Phosphatidylethanolamine lyso 20 PRECURSORMZ: 500.28 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h7-8,10-11,13-14,16-17,24,27H,2-6,9,12,15,18-23,26H2,1H3,(H,29,30)/b8-7-,11-10-,14-13-,17-16- INCHIKEY: InChIKey=FZXISNSWEXTPMF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C25H44NO7P RETENTIONTIME: 1.92 IONMODE: Negative Links: MassBank UT002672; Comment: PrecursorMz=500.28, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 21 152.68 2 168.87 1 179.02 1 190.85 1 195.96 1 205.14 8 213.91 24 225.15 1 227.91 1 259.1 59 260.27 1 285.31 1 301.3 1 303.05 999 303.72 3 321.64 1 358.86 1 381.03 1 401.75 1 416.37 1 438.47 1 NAME: Phosphatidylethanolamine lyso 20 PRECURSORMZ: 498.26 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C25H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h4-5,7-8,10-11,13-14,16-17,24,27H,2-3,6,9,12,15,18-23,26H2,1H3,(H,29,30)/b5-4-,8-7-,11-10-,14-13-,17-16- INCHIKEY: InChIKey=FZXISNSWEXTPMF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C25H42NO7P RETENTIONTIME: 1.7 IONMODE: Negative Links: MassBank UT002673; Comment: PrecursorMz=498.26, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 24 152.56 6 177.23 4 202.98 12 213.79 32 238.81 8 257.21 168 258.19 6 301.03 999 302.19 26 321.02 4 341.77 3 354.79 7 355.75 7 356.96 54 397.99 11 401.7 5 408.05 11 415.76 15 425.98 4 426.85 4 438.99 4 453.47 13 484.75 5 489.78 3 NAME: Phosphatidylethanolamine lyso 22 PRECURSORMZ: 524.28 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C27H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)35-26(24-29)25-34-36(31,32)33-23-22-28/h3-4,6-7,9-10,12-13,15-16,18-19,26,29H,2,5,8,11,14,17,20-25,28H2,1H3,(H,31,32)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- INCHIKEY: InChIKey=FZXISNSWEXTPMF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C27H44NO7P RETENTIONTIME: 1.82 IONMODE: Negative Links: MassBank UT002674; CAS 120282-73-7; Comment: PrecursorMz=524.28, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 35 153.01 1 175.17 1 177.12 3 183.08 2 191.01 28 195.92 4 203.04 1 204.96 2 213.99 36 225.04 1 229.05 32 230.1 1 231.19 1 240.88 1 247.03 1 248.97 11 267.39 1 283.11 518 284.09 12 309.08 3 326.98 999 328.08 12 343.55 1 345.92 1 359.86 2 380.29 2 381.74 1 421.72 1 450.45 2 464.09 1 481.13 1 482.33 1 503.75 4 506.16 1 523.31 3 NAME: Phosphatidylethanolamine lyso alkenyl 16 PRECURSORMZ: 436.28 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCC=COC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C21H44NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-26-21(19-23)20-28-29(24,25)27-18-16-22/h15,17,21,23H,2-14,16,18-20,22H2,1H3,(H,24,25)/b17-15+ INCHIKEY: InChIKey=ABBKOIZWGCVCKE-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C21H44NO6P RETENTIONTIME: 3.05 IONMODE: Negative Links: MassBank UT002675; Comment: PrecursorMz=436.28, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 139.9 46 152.81 22 195.91 999 197.1 85 230.77 46 239.08 213 248.02 28 292.73 28 295.85 28 360.95 30 365.28 83 375.07 691 375.93 20 393.33 38 NAME: Phosphatidylethanolamine lyso alkenyl 18 PRECURSORMZ: 464.31 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCCC=COC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C23H48NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-23(21-25)22-30-31(26,27)29-20-18-24/h17,19,23,25H,2-16,18,20-22,24H2,1H3,(H,26,27)/b19-17+ INCHIKEY: InChIKey=ABBKOIZWGCVCKE-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C23H48NO6P RETENTIONTIME: 4.66 IONMODE: Negative Links: MassBank UT002676; Comment: PrecursorMz=464.31, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 139.95 66 166.14 17 195.9 999 235.94 12 267.07 105 268.19 24 283.22 58 364.92 21 375.52 38 383 36 391.54 17 403.19 322 404.03 36 418 25 421.34 9 NAME: Phosphatidylethanolamine lyso alkenyl 18 PRECURSORMZ: 464.31 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCCC=COC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C23H48NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-23(21-25)22-30-31(26,27)29-20-18-24/h17,19,23,25H,2-16,18,20-22,24H2,1H3,(H,26,27)/b19-17+ INCHIKEY: InChIKey=ABBKOIZWGCVCKE-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C23H48NO6P RETENTIONTIME: 4.66 IONMODE: Negative Links: MassBank UT002677; Comment: PrecursorMz=464.31, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 139.95 66 166.14 17 195.9 999 235.94 12 267.07 105 268.19 24 283.22 58 364.92 21 375.52 38 383 36 391.54 17 403.19 322 404.03 36 418 25 421.34 9 NAME: Phosphatidylglyceride 16 PRECURSORMZ: 747.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: P(OCC(CO)O)(O)(=O)OCC(OC(CCC=CCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCC INCHI: InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h26,28,37-38,41-42H,3-25,27,29-36H2,1-2H3,(H,45,46)/b28-26- INCHIKEY: InChIKey=ABBKOIZWGCVCKE-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C40H77O10P RETENTIONTIME: 20.65 IONMODE: Negative Links: MassBank UT002678; Comment: PrecursorMz=747.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 42 226.9 7 227.79 2 228.86 9 229.9 2 230.6 4 238 2 240.38 3 243.3 4 248.9 6 255.04 516 256.04 38 281.07 999 282.12 136 283.09 233 284.19 152 285.08 3 327.09 386 328.18 136 375.08 1 389.73 2 391 215 392.19 32 417.36 14 418.28 46 419.21 17 420.56 2 436.08 353 437.14 171 438.28 9 462.85 4 465.06 51 466.01 7 483.17 93 484.25 15 491.17 18 491.83 3 509.13 15 510.02 5 665.31 4 672.9 7 674.42 2 687.24 2 NAME: Phosphatidylglyceride 16 PRECURSORMZ: 745.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: P(OCC(CO)O)(O)(=O)OCC(OC(=O)CCC=CCC=CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC INCHI: InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,26,28,37-38,41-42H,3-19,21,23-25,27,29-36H2,1-2H3,(H,45,46)/b22-20-,28-26- INCHIKEY: InChIKey=ABBKOIZWGCVCKE-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C40H75O10P RETENTIONTIME: 16.03 IONMODE: Negative Links: MassBank UT002679; Comment: PrecursorMz=745.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 255.12 445 256.08 75 279.16 999 280.03 113 281.5 21 285.09 34 303.14 279 326.83 7 391.16 152 391.88 25 460.09 154 464.97 83 465.98 29 482.6 10 483.35 112 484.34 7 488.88 30 654.75 24 680.74 203 681.97 23 NAME: Phosphatidylglyceride 16 PRECURSORMZ: 773.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCC(=O)OCC(COP(OCC(O)CO)(O)=O)OC(=O)CCC=CCC=CCCCCCCCCCCCC)CCCCCCCCCCC INCHI: InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(46)52-40(38-51-53(47,48)50-36-39(44)35-43)37-49-41(45)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h22,24,28,30,39-40,43-44H,3-21,23,25-27,29,31-38H2,1-2H3,(H,47,48)/b24-22-,30-28- INCHIKEY: InChIKey=ABBKOIZWGCVCKE-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H79O10P RETENTIONTIME: 21.43 IONMODE: Negative Links: MassBank UT002680; Comment: PrecursorMz=773.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 21 251.19 11 255.06 398 256.09 51 282.98 6 307.12 999 308.16 296 329.16 189 391.07 133 413.13 20 443.13 16 462.03 82 464.07 8 465.14 48 466.2 5 483.22 88 484.1 33 510.17 8 517.97 19 535.08 9 713.36 14 755.9 22 NAME: Phosphatidylglyceride 18 PRECURSORMZ: 773.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCCCCCCCCC(=O)OCC(COP(OCC(O)CO)(O)=O)OC(=O)CCC=CCC=CCCCCCCCCCC INCHI: InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,39-40,43-44H,3-21,23,25-27,29,31-38H2,1-2H3,(H,47,48)/b24-22-,30-28- INCHIKEY: InChIKey=ABBKOIZWGCVCKE-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H79O10P RETENTIONTIME: 22.57 IONMODE: Negative Links: MassBank UT002681; Comment: PrecursorMz=773.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 21 226.93 5 279.04 999 280.07 79 283.19 411 284.04 77 302.87 8 308.14 7 329.16 6 419.15 136 420.23 45 462.39 13 464.95 7 488.58 11 492.88 43 493.49 14 511.05 65 511.97 36 595.87 14 625.32 6 682.79 21 773.24 12 NAME: Phosphatidylglyceride 18 PRECURSORMZ: 773.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(OC(=O)CCC=CCCCCCCCCCCCCC)COP(OCC(O)CO)(O)=O)OC(CCC=CCCCCCCCCCCCCC)=O INCHI: InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,39-40,43-44H,3-26,31-38H2,1-2H3,(H,47,48)/b29-27-,30-28- INCHIKEY: InChIKey=ABBKOIZWGCVCKE-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H79O10P RETENTIONTIME: 14.88 IONMODE: Negative Links: MassBank UT002682; Comment: PrecursorMz=773.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 267.1 16 278.82 8 281.08 999 282.07 123 283.45 5 327 15 417.06 23 464.13 31 480.72 9 490.6 4 491.38 9 509.04 27 510 20 568.83 17 612 4 665.73 7 683.91 6 699.13 16 773.72 9 NAME: Phosphatidylglyceride 18 PRECURSORMZ: 771.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O=C(CCC=CCCCCCCCCCCCCC)OCC(COP(OCC(O)CO)(O)=O)OC(=O)CCC=CCC=CCCCCCCCCCC INCHI: InChI=1S/C42H77O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,27-30,39-40,43-44H,3-21,23,25-26,31-38H2,1-2H3,(H,47,48)/b24-22-,29-27-,30-28- INCHIKEY: InChIKey=ABBKOIZWGCVCKE-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H77O10P RETENTIONTIME: 10.67 IONMODE: Negative Links: MassBank UT002683; Comment: PrecursorMz=771.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 261.21 33 279.15 999 280 46 281.24 638 282 93 399.82 19 489.06 24 491.22 45 508.77 50 593.74 21 613.38 43 623.08 43 711 60 NAME: Phosphatidylglyceride 18 PRECURSORMZ: 795.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(O)(=O)OCC(O)CO)=O INCHI: InChI=1S/C44H77O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,29-32,41-42,45-46H,3-12,14,16-18,21-23,25,27-28,33-40H2,1-2H3,(H,49,50)/b15-13-,20-19-,26-24-,31-29-,32-30- INCHIKEY: InChIKey=ABBKOIZWGCVCKE-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H77O10P RETENTIONTIME: 10.03 IONMODE: Negative Links: MassBank UT002684; Comment: PrecursorMz=795.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 259.18 138 281.17 999 282.18 138 303.14 596 304.18 206 332.26 44 457.18 44 530.89 41 531.98 62 532.69 68 594.81 139 713.49 131 730.67 365 735.67 65 737.45 31 NAME: Phosphatidylglyceride 18 PRECURSORMZ: 793.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC)CCCCC=CCCC(=O)OCC(OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O)COP(O)(=O)OCC(O)CO INCHI: InChI=1S/C44H75O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,24,26,29-32,41-42,45-46H,3-6,8,10-12,14,16-18,21-23,25,27-28,33-40H2,1-2H3,(H,49,50)/b9-7-,15-13-,20-19-,26-24-,31-29-,32-30- INCHIKEY: InChIKey=ABBKOIZWGCVCKE-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H75O10P RETENTIONTIME: 7.69 IONMODE: Negative Links: MassBank UT002685; Comment: PrecursorMz=793.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 257.34 83 281.06 999 281.99 151 301.18 285 302.13 180 303.21 311 369.97 56 491.11 36 511.03 159 538.02 53 656.75 43 690.49 40 695.38 46 703.75 57 707.32 103 731 118 776.22 76 NAME: Phosphatidylglyceride 18 PRECURSORMZ: 821.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCC=CCCC(OC(COP(OCC(CO)O)(O)=O)COC(=O)CCC=CCCCCCCCCCCCCC)=O)=CCC=CCC=CCCCCC INCHI: InChI=1S/C46H79O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,31-34,43-44,47-48H,3-10,12,14-16,18,20,23-25,27,29-30,35-42H2,1-2H3,(H,51,52)/b13-11-,19-17-,22-21-,28-26-,33-31-,34-32- INCHIKEY: InChIKey=ABBKOIZWGCVCKE-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H79O10P RETENTIONTIME: 10.32 IONMODE: Negative Links: MassBank UT002686; Comment: PrecursorMz=821.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 281.16 678 284.12 90 327.2 106 329.05 999 329.69 99 557.04 83 619.28 90 635.05 35 713.3 35 748.1 80 759.8 90 761.35 97 762.61 32 763.51 61 803.05 67 NAME: Phosphatidylglyceride 18 PRECURSORMZ: 819.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCC=CCC=CCC=CCC=CCC=CCC)C(OC(COP(OCC(CO)O)(O)=O)COC(=O)CCC=CCCCCCCCCCCCCC)=O INCHI: InChI=1S/C46H77O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31-34,43-44,47-48H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32- INCHIKEY: InChIKey=ABBKOIZWGCVCKE-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H77O10P RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank UT002687; Comment: PrecursorMz=819.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 249.24 33 281.18 999 282.22 25 283.13 169 284.54 24 305.03 14 309.15 20 327.06 503 328.22 103 462.89 56 464.16 28 509.32 68 510.18 39 537.03 26 538.65 11 555.04 42 759.53 37 788.16 44 NAME: Phosphatidylglyceride 18 PRECURSORMZ: 769.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCC=CCC=CCCC(=O)OCC(COP(OCC(O)CO)(O)=O)OC(=O)CCC=CCC=CCCCCCCCCCC INCHI: InChI=1S/C42H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21-24,27-30,39-40,43-44H,3-20,25-26,31-38H2,1-2H3,(H,47,48)/b23-21-,24-22-,29-27-,30-28- INCHIKEY: InChIKey=ABBKOIZWGCVCKE-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H75O10P RETENTIONTIME: 7.63 IONMODE: Negative Links: MassBank UT002688; Comment: PrecursorMz=769.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 235.24 17 260.96 7 279.02 999 280.16 164 415.22 17 488.92 30 489.9 20 507.04 40 570.9 18 654.97 8 670.96 19 NAME: Phosphatidylglyceride 18 PRECURSORMZ: 793.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COP(O)(=O)OCC(O)CO)COC(=O)CCC=CCC=CCCCCCCCCCC)=O INCHI: InChI=1S/C44H75O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,23-26,29-32,41-42,45-46H,3-12,14,16-18,21-22,27-28,33-40H2,1-2H3,(H,49,50)/b15-13-,20-19-,25-23-,26-24-,31-29-,32-30- INCHIKEY: InChIKey=PUIYMUZLKQOUOZ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H75O10P RETENTIONTIME: 7.11 IONMODE: Negative Links: MassBank UT002689; Comment: PrecursorMz=793.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 254.13 40 258.9 75 279.19 652 280.14 144 284.37 35 303.07 999 429.85 40 506.57 31 532.37 35 657.44 28 711.78 193 NAME: Phosphatidylglyceride 18 PRECURSORMZ: 817.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CCC=CCCC(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(OCC(CO)O)(O)=O)=O)CCCCCCCCCC INCHI: InChI=1S/C46H75O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25-28,31-34,43-44,47-48H,3-4,6,8-10,12,14-16,18,20,23-24,29-30,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,27-25-,28-26-,33-31-,34-32- INCHIKEY: InChIKey=PUIYMUZLKQOUOZ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H75O10P RETENTIONTIME: 6.28 IONMODE: Negative Links: MassBank UT002690; Comment: PrecursorMz=817.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 21 244.94 10 279.15 999 280.07 65 283.16 224 284.01 40 327.07 590 328.08 200 329.17 7 415.29 17 433.37 30 462.96 17 483.27 13 489.35 25 506.93 53 533.08 14 537.03 59 538.34 8 599.16 16 612.68 9 731.23 25 757.23 18 NAME: Phosphatidylglyceride 20 PRECURSORMZ: 843.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OCC(COP(OCC(COC(=O)CCC=CCC=CCC=CCCCCCCCCC)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)(O)=O)O INCHI: InChI=1S/C48H77O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,27-30,33-36,45-46,49-50H,3-4,6,8-10,12,14-16,18,21,25-26,31-32,37-44H2,1-2H3,(H,53,54)/b7-5-,13-11-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- INCHIKEY: InChIKey=PUIYMUZLKQOUOZ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C48H77O10P RETENTIONTIME: 7.08 IONMODE: Negative Links: MassBank UT002691; Comment: PrecursorMz=843.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 283.07 278 284.12 40 304.55 54 305.17 999 326.89 417 328.19 56 329.1 125 533.83 23 536.9 158 540.33 40 578.96 37 723.96 69 761.77 102 810.9 30 NAME: Phosphatidylglyceride 20 PRECURSORMZ: 841.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OCC(COP(OCC(COC(CCC=CCC=CCC=CCC=CCCCCCC)=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)(O)=O)O INCHI: InChI=1S/C48H75O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27-30,33-36,45-46,49-50H,3-4,6,8-10,12,15,18,21,25-26,31-32,37-44H2,1-2H3,(H,53,54)/b7-5-,13-11-,16-14-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- INCHIKEY: InChIKey=PUIYMUZLKQOUOZ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C48H75O10P RETENTIONTIME: 5.87 IONMODE: Negative Links: MassBank UT002692; Comment: PrecursorMz=841.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 259.56 112 260.53 49 283.07 456 303.04 999 304.13 210 327.05 888 328.18 21 513.11 19 530.88 88 537.05 101 555.13 65 556 51 703.96 54 NAME: Phosphatidylglyceride 22 PRECURSORMZ: 867.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C=CCC=CCC=CCC=CCC=CCCC(=O)OC(COP(O)(=O)OCC(O)CO)COC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)CCCC INCHI: InChI=1S/C50H77O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-26,29-32,35-38,47-48,51-52H,3-4,6,8-10,15-16,21-22,27-28,33-34,39-46H2,1-2H3,(H,55,56)/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- INCHIKEY: InChIKey=PUIYMUZLKQOUOZ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C50H77O10P RETENTIONTIME: 6.96 IONMODE: Negative Links: MassBank UT002694; Comment: PrecursorMz=867.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 250.96 190 283.03 352 285.07 119 327.03 396 329 999 395.89 48 556.73 127 805.13 67 NAME: Phosphatidylglyceride 22 PRECURSORMZ: 865.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C=CCC=CCC=CCC=CCC=CCC)C=CCCC(=O)OC(COP(O)(=O)OCC(O)CO)COC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O INCHI: InChI=1S/C50H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,47-48,51-52H,3-4,9-10,15-16,21-22,27-28,33-34,39-46H2,1-2H3,(H,55,56)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- INCHIKEY: InChIKey=PUIYMUZLKQOUOZ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C50H75O10P RETENTIONTIME: 5.23 IONMODE: Negative Links: MassBank UT002695; Comment: PrecursorMz=865.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 248.97 21 283.09 362 284.24 47 325.88 29 327.09 999 328.05 101 402.71 8 463.1 57 465.12 7 537.16 8 554.9 78 555.98 16 607.77 23 778.6 9 782.88 22 791.23 23 NAME: Phosphatidylinositol 16 PRECURSORMZ: 835.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC(=O)OCC(OC(=O)CCC=CCCCCCCCCCCCCC)COP(OC(C1O)C(C(C(C1O)O)O)O)(O)=O)CCCCCCCCCCCC INCHI: InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h26,28,35,38-43,46-50H,3-25,27,29-34H2,1-2H3,(H,51,52)/b28-26-/t35?,38-,39-,40+,41-,42-,43-/m1/s1 INCHIKEY: InChIKey=PUIYMUZLKQOUOZ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H81O13P RETENTIONTIME: 20.01 IONMODE: Negative Links: MassBank UT002696; Comment: PrecursorMz=835.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 240.87 231 254.37 17 255.08 349 256.35 46 281.04 185 282.28 38 296.94 61 297.68 21 391.01 479 392.16 27 418.17 21 553.15 999 554.23 273 571.14 219 572.23 47 579.12 286 748.5 36 NAME: Phosphatidylinositol 16 PRECURSORMZ: 833.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCC=CCC=CCCC(OC(COP(OC(C1O)C(C(C(C1O)O)O)O)(O)=O)COC(=O)CCCCCCCCCCCCCCC)=O)CCCCC INCHI: InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,26,28,35,38-43,46-50H,3-19,21,23-25,27,29-34H2,1-2H3,(H,51,52)/b22-20-,28-26-/t35?,38-,39-,40+,41-,42-,43-/m1/s1 INCHIKEY: InChIKey=PUIYMUZLKQOUOZ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H79O13P RETENTIONTIME: 15.17 IONMODE: Negative Links: MassBank UT002697; Comment: PrecursorMz=833.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 40 240.82 194 241.94 6 255.07 566 256.2 64 258.84 9 279.12 269 280.06 31 281.18 2 296.92 162 297.95 5 314.73 20 315.91 5 390.93 617 392.15 90 409.02 26 414.87 101 416.03 15 416.99 2 417.63 11 436.11 7 460.82 6 464.34 4 479.47 7 546.96 2 553.11 999 553.98 140 554.59 1 571.18 178 572.08 28 577.22 194 578.3 42 595.11 18 671.01 5 672.41 7 744.81 3 745.9 42 746.52 21 747.22 7 752.01 2 789.84 2 NAME: Phosphatidylinositol 16 PRECURSORMZ: 859.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCC)CCC(=O)OCC(OC(CCC=CCC=CCC=CCCCCCCCCC)=O)COP(O)(=O)OC(C(O)1)C(O)C(O)C(O)C(O)1 INCHI: InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h18-19,22,24,28,30,37,40-45,48-52H,3-17,20-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b19-18-,24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 INCHIKEY: InChIKey=PUIYMUZLKQOUOZ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H81O13P RETENTIONTIME: 15.96 IONMODE: Negative Links: MassBank UT002698; Comment: PrecursorMz=859.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 27 240.74 58 255.04 611 256.15 108 259.01 16 281.96 31 297.01 291 303.09 52 305.06 372 306.03 29 390.97 999 391.96 15 416.96 70 435.24 16 440.98 176 461.36 16 479.06 47 553.1 987 553.98 420 571.23 296 580.14 16 603.18 328 604.02 91 653.09 49 697.47 32 755.16 38 771.95 50 841.33 16 NAME: Phosphatidylinositol 16 PRECURSORMZ: 857.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OC(C(O)1)C(O)C(O)C(O)C(O)1 INCHI: InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,28,30,37,40-45,48-52H,3-12,14,16-17,20-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b15-13-,19-18-,24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 INCHIKEY: InChIKey=PUIYMUZLKQOUOZ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H79O13P RETENTIONTIME: 13.97 IONMODE: Negative Links: MassBank UT002699; Comment: PrecursorMz=857.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 32 240.9 93 255.1 371 256.17 62 259.03 23 260.58 3 283.04 3 285.18 10 297 146 297.77 5 303.06 289 304.04 31 314.76 27 316.14 7 391.01 595 392.08 79 408.97 16 410.24 6 439.05 109 439.86 15 528.15 6 553.12 999 554.07 239 571.06 275 572.1 44 600.96 208 602.1 52 619.01 2 694.97 6 695.94 2 767.23 11 769.05 5 773.9 5 NAME: Phosphatidylinositol 16 PRECURSORMZ: 855.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCC)CCC(=O)OCC(OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O)COP(O)(=O)OC(C(O)1)C(O)C(O)C(O)C(O)1 INCHI: InChI=1S/C45H77O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h7,9,13,15,18-19,22,24,28,30,37,40-45,48-52H,3-6,8,10-12,14,16-17,20-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b9-7-,15-13-,19-18-,24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 INCHIKEY: InChIKey=PUIYMUZLKQOUOZ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H77O13P RETENTIONTIME: 10.6 IONMODE: Negative Links: MassBank UT002700; Comment: PrecursorMz=855.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 30 241.08 17 255.11 477 257.19 47 258.64 26 297.08 134 297.88 48 301.19 148 302.01 23 314.9 20 340.39 27 390.92 627 392.14 44 409.11 14 437.01 201 439.2 25 461.12 21 464.19 19 524.85 14 553.1 999 554.25 125 570.78 148 571.38 84 572.27 69 617.3 59 652.64 46 717.41 12 768.02 47 773.24 29 780.9 12 792.55 19 NAME: Phosphatidylinositol 16 PRECURSORMZ: 881.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCC=CCC=CCC=CCC=CCC)=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(OC(C(O)1)C(O)C(C(O)C(O)1)O)(O)=O INCHI: InChI=1S/C47H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,39,42-47,50-54H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 INCHIKEY: InChIKey=PUIYMUZLKQOUOZ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H79O13P RETENTIONTIME: 12.7 IONMODE: Negative Links: MassBank UT002701; CAS 156473-43-7; Comment: PrecursorMz=881.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 21 255.08 498 282.68 16 283.31 28 296.9 117 314.92 93 327.12 162 390.91 873 391.79 35 408.82 32 462.93 75 464.19 42 464.85 18 466.1 10 478.76 27 553 999 554.07 160 571.12 386 624.95 92 626 17 643.04 105 794.31 81 NAME: Phosphatidylinositol 16 PRECURSORMZ: 831.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC(=O)OCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(OC(C1O)C(C(C(C1O)O)O)O)(O)=O)C=CCCCCCCCCCCC INCHI: InChI=1S/C43H77O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,25-28,35,38-43,46-50H,3-19,21,23-24,29-34H2,1-2H3,(H,51,52)/b22-20-,27-25-,28-26-/t35?,38-,39-,40+,41-,42-,43-/m1/s1 INCHIKEY: InChIKey=PUIYMUZLKQOUOZ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H77O13P RETENTIONTIME: 9.6 IONMODE: Negative Links: MassBank UT002702; Comment: PrecursorMz=831.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 241.01 93 241.96 93 253.05 999 279.35 66 283.1 100 296.8 77 297.54 54 389.01 596 389.99 193 414.98 122 476.5 66 481.12 116 551.07 711 552.22 94 569.78 105 577.14 424 691.07 66 745.07 128 770.51 174 773.25 61 798.99 156 801.84 141 NAME: Phosphatidylinositol 17 PRECURSORMZ: 871.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCC(=O)OCC(COP(OC(C(O)1)C(O)C(C(O)C(O)1)O)(O)=O)OC(CCC=CCC=CCC=CCC=CCCCCCC)=O)CCCCCC INCHI: InChI=1S/C46H81O13P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(48)58-38(37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53)36-56-39(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,29,31,38,41-46,49-53H,3-12,14,16-18,21-22,24,26-28,30,32-37H2,1-2H3,(H,54,55)/b15-13-,20-19-,25-23-,31-29-/t38?,41-,42-,43+,44-,45-,46-/m1/s1 INCHIKEY: InChIKey=PUIYMUZLKQOUOZ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H81O13P RETENTIONTIME: 16.78 IONMODE: Negative Links: MassBank UT002703; Comment: PrecursorMz=871.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 258.97 37 269.18 377 270 78 285.34 23 293.61 15 297.01 82 303.1 190 314.73 12 326.74 40 404.96 584 406.09 48 439.07 51 439.9 31 567.09 883 567.99 201 585.12 108 586.16 72 600.98 165 787.97 66 789.19 999 NAME: Phosphatidylinositol 18 PRECURSORMZ: 861.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(O)(=O)OC(C(O)1)C(O)C(O)C(O)C(O)1)CCCC INCHI: InChI=1S/C45H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,37,40-45,48-52H,3-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 INCHIKEY: InChIKey=IVENSCMCQBJAKW-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H83O13P RETENTIONTIME: 22.14 IONMODE: Negative Links: MassBank UT002704; Comment: PrecursorMz=861.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 38 240.9 28 255.09 7 258.79 18 279.14 269 280.08 69 283.08 879 284.04 159 284.64 8 296.4 13 297 119 298.04 21 310.2 3 314.85 23 415.02 99 415.94 17 419.02 804 420.15 84 420.94 6 437.06 17 441.99 3 457.82 3 552.14 8 553.25 5 554.28 7 576.99 211 578.03 63 581.09 999 582.18 193 595.34 26 596.2 6 599.12 202 600.24 52 700.33 3 742.57 8 757.52 6 773.17 4 774.3 17 779.2 3 NAME: Phosphatidylinositol 18 PRECURSORMZ: 887.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC(=O)OCC(COP(OC(C(O)1)C(O)C(C(O)C(O)1)O)(O)=O)OC(CCC=CCC=CCC=CCCCCCCCCC)=O)CCCCCCCCC INCHI: InChI=1S/C47H85O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,30,32,39,42-47,50-54H,3-18,21-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b20-19-,26-24-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 INCHIKEY: InChIKey=IVENSCMCQBJAKW-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H85O13P RETENTIONTIME: 23.46 IONMODE: Negative Links: MassBank UT002705; Comment: PrecursorMz=887.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 28 258.98 17 278.75 6 283.2 786 284.14 71 296.92 194 297.91 8 302.8 3 305.16 234 306.07 35 315.08 34 418.97 756 420.11 54 437.14 17 438.28 3 441.06 135 459.21 3 506.85 5 581.11 999 582.23 96 599.05 169 599.94 16 603.06 239 604.14 18 621.12 13 622.19 5 726.06 6 765.87 4 768.3 4 NAME: Phosphatidylinositol 18 PRECURSORMZ: 885.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(OC(C(O)1)C(O)C(C(O)C(O)1)O)(O)=O)CC INCHI: InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,39,42-47,50-54H,3-12,14,16-18,21-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b15-13-,20-19-,26-24-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 INCHIKEY: InChIKey=IVENSCMCQBJAKW-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H83O13P RETENTIONTIME: 20.45 IONMODE: Negative Links: MassBank UT002706; Comment: PrecursorMz=885.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 258.99 25 283.14 684 284.11 49 296.98 114 298.01 3 303.05 180 304.23 15 315.05 18 316.15 4 419.02 682 419.99 68 437.19 28 439.13 90 440 10 581.03 999 582.16 120 599.17 171 600.65 138 601.26 68 602.17 18 619 20 620.27 2 723.27 4 NAME: Phosphatidylinositol 18 PRECURSORMZ: 883.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C=CCC=CCC=CCC=CCCC)C=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(OC(C(O)1)C(O)C(C(O)C(O)1)O)(O)=O INCHI: InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,24,26,30,32,39,42-47,50-54H,3-6,8,10-12,14,16-18,21-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b9-7-,15-13-,20-19-,26-24-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 INCHIKEY: InChIKey=IVENSCMCQBJAKW-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H81O13P RETENTIONTIME: 16.47 IONMODE: Negative Links: MassBank UT002707; Comment: PrecursorMz=883.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 257.13 36 283.1 734 284.03 72 296.89 72 301.07 143 314.72 27 419.15 669 420.16 50 437.03 328 438.14 34 581.12 999 582.35 77 598.96 383 599.72 24 600.35 9 616.85 27 721.44 31 NAME: Phosphatidylinositol 18 PRECURSORMZ: 913.58 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(P(OCC(OC(CCC=CCC=CCC=CCC=CCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCC)(O)=O)C(C1O)C(C(C(C1O)O)O)O INCHI: InChI=1S/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,32,34,41,44-49,52-56H,3-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b19-17-,22-21-,28-26-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 INCHIKEY: InChIKey=IVENSCMCQBJAKW-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C49H87O13P RETENTIONTIME: 24.9 IONMODE: Negative Links: MassBank UT002708; Comment: PrecursorMz=913.58, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 283.1 255 283.94 73 296.64 67 331.28 130 419.11 439 419.83 36 466.76 43 468.06 19 541.85 22 543.56 28 581.04 999 582.06 199 598.91 114 600.3 41 629.32 257 630.22 63 646.64 34 853.25 52 NAME: Phosphatidylinositol 18 PRECURSORMZ: 911.57 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(P(OCC(OC(CCC=CCC=CCC=CCC=CCC=CCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCC)(O)=O)C(C1O)C(C(C(C1O)O)O)O INCHI: InChI=1S/C49H85O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,32,34,41,44-49,52-56H,3-10,12,14-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b13-11-,19-17-,22-21-,28-26-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 INCHIKEY: InChIKey=IVENSCMCQBJAKW-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C49H85O13P RETENTIONTIME: 20.51 IONMODE: Negative Links: MassBank UT002709; CAS 106140-18-5; Comment: PrecursorMz=911.57, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 21 283.01 758 284.15 28 285.25 32 296.84 96 297.69 23 310.44 33 314.99 25 329.18 131 330.29 60 419.08 587 420.24 100 437.17 62 465.08 115 580.39 57 581.02 999 581.94 87 599.28 160 600.04 69 625.12 23 627.22 194 644.79 24 NAME: Phosphatidylinositol 18 PRECURSORMZ: 909.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(P(OCC(OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)COC(=O)CCCCCCCCCCCCCCCCC)(O)=O)C(C1O)C(C(C(C1O)O)O)O INCHI: InChI=1S/C49H83O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,41,44-49,52-56H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 INCHIKEY: InChIKey=IVENSCMCQBJAKW-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C49H83O13P RETENTIONTIME: 19.02 IONMODE: Negative Links: MassBank UT002710; CAS 106140-18-5; Comment: PrecursorMz=909.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 21 283.15 439 284.03 56 296.95 54 297.66 16 298.27 22 314.85 16 327.03 97 419.01 423 420.08 50 436.99 40 462.82 35 463.58 6 581.09 999 582.06 121 599.15 342 600.25 44 625.08 125 626.14 18 643.03 4 747.11 9 748.25 5 NAME: Phosphatidylinositol 18 PRECURSORMZ: 859.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC)CCCCC=CCCC(=O)OCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(OC(C(O)1)C(O)C(O)C(O)C(O)1)(O)=O INCHI: InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,27-30,37,40-45,48-52H,3-21,23,25-26,31-36H2,1-2H3,(H,53,54)/b24-22-,29-27-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 INCHIKEY: InChIKey=IVENSCMCQBJAKW-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H81O13P RETENTIONTIME: 14.2 IONMODE: Negative Links: MassBank UT002711; Comment: PrecursorMz=859.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 42 240.99 34 241.99 6 254.9 14 256.29 15 257.26 11 258.94 15 279.08 227 281.09 870 282.07 121 296.88 203 298.14 18 303.19 15 304.2 9 314.84 28 391.23 10 392.07 7 414.97 112 416.3 88 416.99 780 418.03 171 433.07 7 435.07 54 436.07 4 440.16 9 554.7 73 555.53 7 570.99 9 577.13 285 578.28 113 579.07 999 580.06 269 580.71 9 595.04 39 597.19 199 598.08 44 620.96 7 719.31 8 748.44 21 768.97 14 798.07 5 799.08 5 809.07 15 NAME: Phosphatidylinositol 18 PRECURSORMZ: 885.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O=C(OC(COP(OC(C(O)1)C(O)C(O)C(O)C1O)(O)=O)COC(CCC=CCCCCCCCCCCCCC)=O)CCC=CCC=CCC=CCCCCCCCCC INCHI: InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,29-32,39,42-47,50-54H,3-18,21-23,25,27-28,33-38H2,1-2H3,(H,55,56)/b20-19-,26-24-,31-29-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 INCHIKEY: InChIKey=IVENSCMCQBJAKW-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H83O13P RETENTIONTIME: 15.38 IONMODE: Negative Links: MassBank UT002712; Comment: PrecursorMz=885.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 25 259.11 51 281.11 811 282.2 172 296.8 332 303.09 38 305.23 477 416.99 700 418.27 74 435.06 39 436.38 70 440.6 53 441.96 46 443.23 30 448.79 107 523.12 44 541.02 49 579.07 999 580.22 164 597.39 227 598.27 86 599.37 71 603.05 315 604.17 247 722.87 68 828.27 78 NAME: Phosphatidylinositol 18 PRECURSORMZ: 883.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC(=O)OC(COP(OC(C(O)1)C(O)C(O)C(O)C1O)(O)=O)COC(CCC=CCCCCCCCCCCCCC)=O)=CCC=CCC=CCC=CCCCCCC INCHI: InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,29-32,39,42-47,50-54H,3-12,14,16-18,21-23,25,27-28,33-38H2,1-2H3,(H,55,56)/b15-13-,20-19-,26-24-,31-29-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 INCHIKEY: InChIKey=IVENSCMCQBJAKW-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H81O13P RETENTIONTIME: 13.47 IONMODE: Negative Links: MassBank UT002713; Comment: PrecursorMz=883.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 31 259.08 21 260.05 7 267.03 2 279.28 2 281.1 706 282.06 56 283.3 5 285.13 3 296.85 178 303.14 226 304.15 7 314.85 27 417 630 418.1 66 434.95 30 438.87 76 439.89 5 457.36 2 505.2 2 579.05 999 580.03 76 580.78 10 597.16 262 598.17 10 601.07 187 602.14 13 619.04 28 620.07 2 721.19 2 721.99 5 741.48 3 NAME: Phosphatidylinositol 18 PRECURSORMZ: 899.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OC(C(O)1)C(C(O)C(O)C(OP(O)(=O)OCC(COC(CCC=CCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)1)O INCHI: InChI=1S/C49H81O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31-34,41,44-49,52-56H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-40H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 INCHIKEY: InChIKey=IVENSCMCQBJAKW-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C49H81O13P RETENTIONTIME: 24.17 IONMODE: Negative Links: MassBank UT002714; Comment: PrecursorMz=899.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 297.05 761 298.3 83 303.14 173 304.05 21 333 11 433.06 810 434.2 121 439.01 91 439.96 47 456.65 17 595.12 999 596.13 131 601.2 108 601.98 26 613.25 262 614.16 7 619.92 17 794.76 10 839.57 16 NAME: Phosphatidylinositol 19 PRECURSORMZ: 899.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(P(OCC(OC(CCC=CCC=CCC=CCC=CCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCC)=O)(O)=O)C(C1O)C(C(C(C1O)O)O)O INCHI: InChI=1S/C48H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)60-40(39-59-62(56,57)61-48-46(54)44(52)43(51)45(53)47(48)55)38-58-41(49)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,25,27,31,33,40,43-48,51-55H,3-12,14,16-18,20,22-24,26,28-30,32,34-39H2,1-2H3,(H,56,57)/b15-13-,21-19-,27-25-,33-31-/t40?,43-,44-,45+,46-,47-,48-/m1/s1 INCHIKEY: InChIKey=IVENSCMCQBJAKW-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C48H85O13P RETENTIONTIME: 24.17 IONMODE: Negative Links: MassBank UT002715; Comment: PrecursorMz=899.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 297.05 761 298.3 83 303.14 173 304.05 21 333 11 433.06 810 434.2 121 439.01 91 439.96 47 456.65 17 595.12 999 596.13 131 601.2 108 601.98 26 613.25 262 614.16 7 619.92 17 794.76 10 839.57 16 NAME: Phosphatidylinositol 20 PRECURSORMZ: 913.58 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(P(OCC(OC(CCC=CCC=CCC=CCC=CCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCC)=O)(O)=O)C(C1O)C(C(C(C1O)O)O)O INCHI: InChI=1S/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,26,28,32,34,41,44-49,52-56H,3-13,15,17-19,21,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b16-14-,22-20-,28-26-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 INCHIKEY: InChIKey=IVENSCMCQBJAKW-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C49H87O13P RETENTIONTIME: 28.27 IONMODE: Negative Links: MassBank UT002716; Comment: PrecursorMz=913.58, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 258.97 17 296.92 139 303.18 48 311.17 853 312.16 193 314.66 10 439.05 62 447.03 648 448.37 27 567.3 9 578.12 9 601.02 101 602.19 110 609.12 999 610.09 132 627.25 177 628.39 40 766.52 32 777.24 18 801.24 11 832.27 62 855.79 22 856.4 17 NAME: Phosphatidylinositol alkyl 16 PRECURSORMZ: 865.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: P(OC(C1O)C(C(C(O)C(O)1)O)O)(O)(=O)OCC(COCCCC=CCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C47H79O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-41(48)58-40(38-56-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2)39-57-60(54,55)59-47-45(52)43(50)42(49)44(51)46(47)53/h5,7,11,13,17,19,21-22,24,26,29-32,40,42-47,49-53H,3-4,6,8-10,12,14-16,18,20,23,25,27-28,33-39H2,1-2H3,(H,54,55)/b7-5-,13-11-,19-17-,22-21-,26-24-,31-29-,32-30-/t40?,42-,43-,44+,45-,46-,47-/m1/s1 INCHIKEY: InChIKey=IVENSCMCQBJAKW-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H79O12P RETENTIONTIME: 5.23 IONMODE: Negative Links: MassBank UT002717; Comment: PrecursorMz=865.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 248.97 21 283.09 362 284.24 47 325.88 29 327.09 999 328.05 101 402.71 8 463.1 57 465.12 7 537.16 8 554.9 78 555.98 16 607.77 23 778.6 9 782.88 22 791.23 23 NAME: Phosphatidylinositol lyso 18 PRECURSORMZ: 599.32 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(P(O)(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC)C(C1O)C(C(C(C1O)O)O)O INCHI: InChI=1S/C27H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)38-20(18-28)19-37-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h20,22-28,30-34H,2-19H2,1H3,(H,35,36)/t20?,22-,23-,24+,25-,26-,27-/m1/s1 INCHIKEY: InChIKey=MXWJVTOOROXGIU-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C27H53O12P RETENTIONTIME: 2.95 IONMODE: Negative Links: MassBank UT002718; CAS 106248-37-7; Comment: PrecursorMz=599.32, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 222.85 87 234.81 5 240.86 409 241.84 18 283.11 999 284.21 57 314.87 380 316.07 41 319.08 4 333.15 6 419 708 420 77 423.07 5 436.95 19 438.14 10 457.11 27 484.8 5 516.92 7 524.94 4 539.01 8 557.66 7 580.54 5 NAME: Phosphatidylserine 16 PRECURSORMZ: 782.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(N)(C(O)=O)COP(OCC(COC(CCCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)(O)=O INCHI: InChI=1S/C42H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,28,30,38-39H,3-12,14,16-17,20-21,23,25-27,29,31-37,43H2,1-2H3,(H,46,47)(H,48,49)/b15-13-,19-18-,24-22-,30-28- INCHIKEY: InChIKey=MXWJVTOOROXGIU-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H74NO10P RETENTIONTIME: 18.96 IONMODE: Negative Links: MassBank UT002719; Comment: PrecursorMz=782.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 252.83 18 255.32 57 259.04 11 279.16 8 299.29 12 303.23 34 304.16 9 349.34 35 391.11 163 409.2 65 439.18 40 457.31 16 495.86 19 695.06 999 696.2 270 NAME: Phosphatidylserine 16 PRECURSORMZ: 806.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(OC(COC(CCCCCCCCCCCCCCC)=O)COP(OCC(C(O)=O)N)(O)=O)=O INCHI: InChI=1S/C44H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,40-41H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30- INCHIKEY: InChIKey=MXWJVTOOROXGIU-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H74NO10P RETENTIONTIME: 15.5 IONMODE: Negative Links: MassBank UT002720; Comment: PrecursorMz=806.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 25 249.92 3 255.07 62 256.09 16 283.28 12 327.23 8 328.17 3 349.31 13 390.98 202 391.96 33 409.19 8 410.15 2 462.92 46 464.19 12 481.15 2 496.08 4 497.24 6 506.91 2 525.19 5 626.39 6 681.82 3 719.13 999 720.04 374 720.68 4 732.19 2 789.59 4 NAME: Phosphatidylserine 17 PRECURSORMZ: 796.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(N)(C(O)=O)COP(OCC(COC(CCCCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)(O)=O INCHI: InChI=1S/C43H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(46)54-39(37-52-55(49,50)53-38-40(44)43(47)48)36-51-41(45)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,29,31,39-40H,3-12,14,16-18,21-22,24,26-28,30,32-38,44H2,1-2H3,(H,47,48)(H,49,50)/b15-13-,20-19-,25-23-,31-29- INCHIKEY: InChIKey=MXWJVTOOROXGIU-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H76NO10P RETENTIONTIME: 21.05 IONMODE: Negative Links: MassBank UT002721; Comment: PrecursorMz=796.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 25 255.28 7 256.28 3 269.31 2 279.27 10 280.27 7 283.07 16 303.14 11 337.33 4 404.68 2 405.31 4 438.85 5 440.13 2 452.37 7 474.06 2 493.16 7 494.39 2 511.22 12 709.13 52 710.02 15 714.14 999 715.21 115 721.79 3 731.72 13 736.1 2 744.99 1 NAME: Phosphatidylserine 18 PRECURSORMZ: 788.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCCCCCCCCC(OCC(COP(OCC(N)C(O)=O)(O)=O)OC(CCC=CCCCCCCCCCCCCC)=O)=O INCHI: InChI=1S/C42H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,38-39H,3-27,29,31-37,43H2,1-2H3,(H,46,47)(H,48,49)/b30-28- INCHIKEY: InChIKey=MXWJVTOOROXGIU-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H80NO10P RETENTIONTIME: 36.84 IONMODE: Negative Links: MassBank UT002722; Comment: PrecursorMz=788.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 283.22 18 283.97 20 416.93 61 419.04 165 419.98 49 442.93 10 580.71 52 623.03 40 624.07 24 701.12 999 702.24 547 710.93 34 NAME: Phosphatidylserine 18 PRECURSORMZ: 786.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCCCCCCCCC(OCC(COP(OCC(N)C(O)=O)(O)=O)OC(=O)CCC=CCC=CCCCCCCCCCC)=O INCHI: InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,38-39H,3-21,23,25-27,29,31-37,43H2,1-2H3,(H,46,47)(H,48,49)/b24-22-,30-28- INCHIKEY: InChIKey=MXWJVTOOROXGIU-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H78NO10P RETENTIONTIME: 27.66 IONMODE: Negative Links: MassBank UT002723; Comment: PrecursorMz=786.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 279.07 467 279.87 91 283.25 150 308.02 48 419.15 196 420.07 60 523.36 41 669.26 98 690.75 12 699.13 999 700.16 325 744.72 36 NAME: Phosphatidylserine 18 PRECURSORMZ: 812.58 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCC)CCCC=CCC=CCC=CCCC(OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(OCC(C(O)=O)N)(O)=O)=O INCHI: InChI=1S/C44H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,30,32,40-41H,3-18,21-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b20-19-,26-24-,32-30- INCHIKEY: InChIKey=MXWJVTOOROXGIU-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H80NO10P RETENTIONTIME: 34.46 IONMODE: Negative Links: MassBank UT002724; Comment: PrecursorMz=812.58, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 24 283.16 135 284.19 31 293.28 8 349.01 999 350.27 71 418.57 55 419.21 10 420.09 60 442.07 14 442.75 17 458.55 13 462.41 12 480.18 67 525.15 23 531.21 23 724.5 58 725.15 291 726.14 122 729.41 24 730.74 12 751.77 35 753.64 37 754.37 10 791.89 31 NAME: Phosphatidylserine 18 PRECURSORMZ: 810.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(OCC(C(O)=O)N)(O)=O)=O INCHI: InChI=1S/C44H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,40-41H,3-12,14,16-18,21-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b15-13-,20-19-,26-24-,32-30- INCHIKEY: InChIKey=MXWJVTOOROXGIU-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H78NO10P RETENTIONTIME: 23.58 IONMODE: Negative Links: MassBank UT002725; Comment: PrecursorMz=810.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 259 1 270.33 1 283.15 59 284.15 11 299.12 1 303.16 19 419.07 179 420.15 21 437.09 35 438.1 10 438.98 31 439.9 11 457.03 2 651.37 1 723.13 999 724.16 285 728.28 1 750.68 1 757.25 4 NAME: Phosphatidylserine 18 PRECURSORMZ: 808.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCC)CCCCCCCCCC(=O)OCC(OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O)COP(OCC(C(O)=O)N)(O)=O INCHI: InChI=1S/C44H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,24,26,30,32,40-41H,3-6,8,10-12,14,16-18,21-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b9-7-,15-13-,20-19-,26-24-,32-30- INCHIKEY: InChIKey=MXWJVTOOROXGIU-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H76NO10P RETENTIONTIME: 21.24 IONMODE: Negative Links: MassBank UT002726; Comment: PrecursorMz=808.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 25 241.03 9 255.1 31 283.38 66 284.11 4 301 12 349.39 11 390.88 18 417.23 12 418.95 64 420.33 5 437.14 90 438.07 38 495.9 5 506.54 7 540.89 5 553.24 9 579.32 5 606.81 7 719.04 16 721.07 999 722.22 440 743.5 6 749.54 6 756.07 8 758.4 15 NAME: Phosphatidylserine 18 PRECURSORMZ: 834.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(O)(=O)OCC(N)C(O)=O)CCCCCCCCC INCHI: InChI=1S/C46H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,42-43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32- INCHIKEY: InChIKey=MXWJVTOOROXGIU-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H78NO10P RETENTIONTIME: 21.52 IONMODE: Negative Links: MassBank UT002727; Comment: PrecursorMz=834.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 25 256.09 1 283.23 49 326.9 4 328.28 1 419.15 150 420.05 7 437.06 36 438.22 1 463.02 31 480.58 1 523.27 1 523.94 1 525.35 1 526.19 1 549.49 1 550.34 1 581.15 1 747.04 999 748.08 35 757.97 1 759.17 1 776.1 1 776.87 1 801.48 1 814.69 1 NAME: Phosphatidylserine 19 PRECURSORMZ: 848.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCC(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(O)(=O)OCC(N)C(O)=O)CCCC INCHI: InChI=1S/C47H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(50)58-43(41-56-59(53,54)57-42-44(48)47(51)52)40-55-45(49)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,33,35,43-44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-32,34,36-42,48H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,13-11-,19-17-,23-22-,29-27-,35-33- INCHIKEY: InChIKey=MXWJVTOOROXGIU-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H80NO10P RETENTIONTIME: 28.07 IONMODE: Negative Links: MassBank UT002728; Comment: PrecursorMz=848.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 29 283.04 50 295.82 31 297.19 10 419.07 32 433.2 27 434.05 19 451.16 11 502.03 14 550.22 8 551.51 12 582.3 17 626.72 16 688.71 11 716.17 20 716.87 18 743.39 27 747.04 15 761.31 322 762.39 44 766.07 999 766.9 69 771.9 25 772.61 20 773.34 79 774.16 179 788.03 11 789.57 27 790.96 15 797.87 20 NAME: Phosphatidylserine 22 PRECURSORMZ: 878.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CCC=CCC=CCC=CCCC(=O)OCC(OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)COP(O)(=O)OCC(C(O)=O)N)CC=CCC=CCC INCHI: InChI=1S/C50H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,46-47H,3-4,9-10,15-16,21-22,27-28,33-34,39-45,51H2,1-2H3,(H,54,55)(H,56,57)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- INCHIKEY: InChIKey=MXWJVTOOROXGIU-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C50H74NO10P RETENTIONTIME: 8.86 IONMODE: Negative Links: MassBank UT002729; Comment: PrecursorMz=878.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 5 462.55 93 463.26 205 791.02 999 791.85 39 819.52 32 NAME: Sphingomyelin d18 PRECURSORMZ: 763.6 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC(O)C(COP([O-1])(=O)OCC[N+1](C)(C)C)NC(CCCCCCCCCCCCCCC)=O)CCCCCCCCCCCCC INCHI: InChI=1S/C39H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37-38,42H,6-36H2,1-5H3,(H-,40,43,44,45)/t37-,38+/m1/s1 INCHIKEY: InChIKey=MXWJVTOOROXGIU-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C39H81N2O6P RETENTIONTIME: 23.1 IONMODE: Negative Links: MassBank UT002730; CAS 105976-74-7; LIPIDBANK PSP3095; Comment: PrecursorMz=763.6, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 26 249.89 10 254.7 4 257.18 66 259.94 5 281.29 2 281.93 7 283.09 363 301.05 414 302.99 18 305.5 4 326.92 4 329.35 4 330.3 8 407.05 7 451.94 8 453.31 6 462.24 4 478.06 14 480.13 199 497.99 14 499.98 17 689.32 999 689.93 9 704.42 19 718.99 5 746.43 9 NAME: Sphingomyelin d18 PRECURSORMZ: 791.63 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(P([O-1])(=O)OCC[N+1](C)(C)C)CC(NC(CCCCCCCCCCCCCCCCC)=O)C(CCCCCCCCCCCCCCC)O INCHI: InChI=1S/C41H85N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h39-40,44H,6-38H2,1-5H3,(H-,42,45,46,47)/t39-,40+/m1/s1 INCHIKEY: InChIKey=MXWJVTOOROXGIU-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H85N2O6P RETENTIONTIME: 31.69 IONMODE: Negative Links: MassBank UT002731; CAS 54353-32-1; Comment: PrecursorMz=791.63, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 282.94 23 303.1 23 326.74 32 462.41 21 480.88 71 624.53 23 693.75 57 709.84 56 717.34 999 731.71 160 NAME: Sphingomyelin d18 PRECURSORMZ: 819.66 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC)CCCCCCCCCCCC(O)C(COP([O-1])(=O)OCC[N+1](C)(C)C)NC(CCCCCCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C43H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h41-42,46H,6-40H2,1-5H3,(H-,44,47,48,49)/t41-,42+/m1/s1 INCHIKEY: InChIKey=CYESCLHCWJKRKM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H89N2O6P RETENTIONTIME: 41.11 IONMODE: Negative Links: MassBank UT002732; CAS 106140-16-3; Comment: PrecursorMz=819.66, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 339.36 31 402.81 44 485.52 15 736.46 15 738.45 10 744.79 29 745.4 999 NAME: Sphingomyelin d18 PRECURSORMZ: 847.69 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCC(C(NC(=O)CCCCCCCCCCCCCCCCCCCCC)COP([O-1])(=O)OCC[N+1](C)(C)C)O)CCCCCCCCCC INCHI: InChI=1S/C45H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h43-44,48H,6-42H2,1-5H3,(H-,46,49,50,51)/t43-,44+/m1/s1 INCHIKEY: InChIKey=CYESCLHCWJKRKM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H93N2O6P RETENTIONTIME: 45.76 IONMODE: Negative Links: MassBank UT002733; CAS 106140-17-4; Comment: PrecursorMz=847.69, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 301.03 16 698.96 5 755.91 11 771.3 7 773.44 999 788.47 7 830.26 13 NAME: Sphingomyelin d18 PRECURSORMZ: 861.7 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC(NC(C(O)CCCCCCCCCCCCCCC)COP([O-1])(=O)OCC[N+1](C)(C)C)=O)CCCCCCCCCCCCCCCC INCHI: InChI=1S/C46H95N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h44-45,49H,6-43H2,1-5H3,(H-,47,50,51,52)/t44-,45+/m1/s1 INCHIKEY: InChIKey=CYESCLHCWJKRKM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H95N2O6P RETENTIONTIME: 47.72 IONMODE: Negative Links: MassBank UT002734; CAS 917104-49-5; Comment: PrecursorMz=861.7, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 5 447.36 131 520.97 53 774.99 20 787.45 999 842.95 50 NAME: Sphingomyelin d18 PRECURSORMZ: 873.71 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC(NC(C(CCCCCCCCCCCCCCC)O)COP([O-1])(=O)OCC[N+1](C)(C)C)=O)=CCCCCCCCCCCCCCCCCCCC INCHI: InChI=1S/C47H95N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h35,37,45-46,50H,6-34,36,38-44H2,1-5H3,(H-,48,51,52,53)/b37-35-/t45-,46+/m1/s1 INCHIKEY: InChIKey=CYESCLHCWJKRKM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H95N2O6P RETENTIONTIME: 48.32 IONMODE: Negative Links: MassBank UT002735; Comment: PrecursorMz=873.71, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 1 799.47 999 NAME: Sphingomyelin d18 PRECURSORMZ: 761.58 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(OP([O-1])(=O)OCC[N+1](C)(C)C)C(NC(=O)CCCCCCCCCCCCCCC)C(O)C=CCCCCCCCCCCCCC INCHI: InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+/t37-,38+/m1/s1 INCHIKEY: InChIKey=CYESCLHCWJKRKM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C39H79N2O6P RETENTIONTIME: 19.99 IONMODE: Negative Links: MassBank UT002736; CAS 536-14-1; LIPIDBANK PSP8006; Comment: PrecursorMz=761.58, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 229.11 1 255.24 4 283.06 4 327.15 6 354.77 1 452.2 2 527.91 1 673.52 2 687.31 999 688.07 2 702.21 7 NAME: Sphingomyelin d18 PRECURSORMZ: 775.6 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCC(=O)NC(C(C=CCCCCCCCCCCCCC)O)COP([O-1])(=O)OCC[N+1](C)(C)C)CCCCCCCCC INCHI: InChI=1S/C40H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(44)41-38(37-48-49(45,46)47-36-35-42(3,4)5)39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h31,33,38-39,43H,6-30,32,34-37H2,1-5H3,(H-,41,44,45,46)/b33-31+/t38-,39+/m1/s1 INCHIKEY: InChIKey=CYESCLHCWJKRKM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C40H81N2O6P RETENTIONTIME: 23.74 IONMODE: Negative Links: MassBank UT002737; CAS 13053-57-1; Comment: PrecursorMz=775.6, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 309.55 38 329.2 51 330.44 36 462.52 21 464.2 159 466.2 29 693.23 23 701.35 999 716.61 19 NAME: Sphingomyelin d18 PRECURSORMZ: 789.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CC(C(COP([O-1])(=O)OCC[N+1](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC)O)CCCCCCCCCCCCC INCHI: InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b34-32+/t39-,40+/m1/s1 INCHIKEY: InChIKey=CYESCLHCWJKRKM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H83N2O6P RETENTIONTIME: 28.1 IONMODE: Negative Links: MassBank UT002738; CAS 54336-69-5; LIPIDBANK PSP8005; Comment: PrecursorMz=789.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 269.15 2 283.3 19 309.22 2 327.15 7 421.1 1 480.16 6 701.97 10 715.39 999 730.28 4 NAME: Sphingomyelin d18 PRECURSORMZ: 803.62 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC)CCCCCCCCCC=CC(C(NC(=O)CCCCCCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)O INCHI: InChI=1S/C42H85N2O6P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-36-42(46)43-40(39-50-51(47,48)49-38-37-44(3,4)5)41(45)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h33,35,40-41,45H,6-32,34,36-39H2,1-5H3,(H-,43,46,47,48)/b35-33+/t40-,41+/m1/s1 INCHIKEY: InChIKey=CYESCLHCWJKRKM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H85N2O6P RETENTIONTIME: 32.56 IONMODE: Negative Links: MassBank UT002739; Comment: PrecursorMz=803.62, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 305.21 23 311.32 24 638.51 59 640.39 19 712.72 11 722.36 19 727.64 16 729.24 999 744.17 14 NAME: Sphingomyelin d18 PRECURSORMZ: 817.64 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC)CCCCCCCCCC=CC(C(NC(=O)CCCCCCCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)O INCHI: InChI=1S/C43H87N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h34,36,41-42,46H,6-33,35,37-40H2,1-5H3,(H-,44,47,48,49)/b36-34+/t41-,42+/m1/s1 INCHIKEY: InChIKey=CYESCLHCWJKRKM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H87N2O6P RETENTIONTIME: 37.19 IONMODE: Negative Links: MassBank UT002740; Comment: PrecursorMz=817.64, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 508.12 1 542.16 1 652.16 1 690.89 1 698.55 1 711.6 1 719.85 2 730.15 1 743.32 999 744 1 755.42 2 757.37 2 758.25 7 NAME: Sphingomyelin d18 PRECURSORMZ: 845.32 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC=CC(O)C(NC(CCCCCCCCCCCCCCCCCCCCC)=O)COP([O-1])(=O)OCC[N+1](C)(C)C)CCCC INCHI: InChI=1S/C45H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h36,38,43-44,48H,6-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b38-36+/t43-,44+/m1/s1 INCHIKEY: InChIKey=CYESCLHCWJKRKM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H91N2O6P RETENTIONTIME: 44.4 IONMODE: Negative Links: MassBank UT002741; Comment: PrecursorMz=845.32, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 4 771.36 999 772.09 1 784.79 1 786.25 8 NAME: Sphingomyelin d18 PRECURSORMZ: 843.66 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC=CC(O)C(COP(OCC[N+1](C)(C)C)([O-1])=O)NC(CCC=CCCCCCCCCCCCCCCCCC)=O)CCCC INCHI: InChI=1S/C45H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h33,35-36,38,43-44,48H,6-32,34,37,39-42H2,1-5H3,(H-,46,49,50,51)/b35-33-,38-36+/t43-,44+/m1/s1 INCHIKEY: InChIKey=CYESCLHCWJKRKM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H89N2O6P RETENTIONTIME: 34.07 IONMODE: Negative Links: MassBank UT002742; Comment: PrecursorMz=843.66, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 3 574.82 5 724.27 7 769.38 999 NAME: Sphingomyelin d18 PRECURSORMZ: 859.69 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCCC)CCCCCCC(=O)NC(COP([O-1])(=O)OCC[N+1](C)(C)C)C(C=CCCCCCCCCCCCCC)O INCHI: InChI=1S/C46H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h37,39,44-45,49H,6-36,38,40-43H2,1-5H3,(H-,47,50,51,52)/b39-37+/t44-,45+/m1/s1 INCHIKEY: InChIKey=CYESCLHCWJKRKM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H93N2O6P RETENTIONTIME: 46.42 IONMODE: Negative Links: MassBank UT002743; Comment: PrecursorMz=859.69, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 498.06 2 502.8 1 761.12 1 785.33 999 786.09 2 799.93 1 NAME: Sphingomyelin d18 PRECURSORMZ: 857.68 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: N(C(=O)CCC=CCCCCCCCCCCCCCCCCCC)C(COP(OCC[N+1](C)(C)C)([O-1])=O)C(C=CCCCCCCCCCCCCC)O INCHI: InChI=1S/C46H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h34,36-37,39,44-45,49H,6-33,35,38,40-43H2,1-5H3,(H-,47,50,51,52)/b36-34-,39-37+/t44-,45+/m1/s1 INCHIKEY: InChIKey=CYESCLHCWJKRKM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H91N2O6P RETENTIONTIME: 37.96 IONMODE: Negative Links: MassBank UT002744; Comment: PrecursorMz=857.68, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 419.28 14 420.25 25 546.1 5 770.07 5 772.26 9 775.44 33 783.33 999 784.26 1 787.88 17 798.36 41 807.04 7 NAME: Sphingomyelin d18 PRECURSORMZ: 871.69 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: N(C(=O)CCC=CCCCCCCCCCCCCCCCCCCC)C(COP(OCC[N+1](C)(C)C)([O-1])=O)C(C=CCCCCCCCCCCCCC)O INCHI: InChI=1S/C47H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h35,37-38,40,45-46,50H,6-34,36,39,41-44H2,1-5H3,(H-,48,51,52,53)/b37-35-,40-38+/t45-,46+/m1/s1 INCHIKEY: InChIKey=CYESCLHCWJKRKM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H93N2O6P RETENTIONTIME: 41.58 IONMODE: Negative Links: MassBank UT002745; Comment: PrecursorMz=871.69, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 2 797.43 999 812.32 20 NAME: Sphingomyelin d18 PRECURSORMZ: 759.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCC)CCCCCCCCCCC(=O)NC(COP([O-1])(=O)OCC[N+1](C)(C)C)C(O)C=CCCC=CCCCCCCCCC INCHI: InChI=1S/C39H77N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h22,24,30,32,37-38,42H,6-21,23,25-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b24-22+,32-30+/t37-,38+/m1/s1 INCHIKEY: InChIKey=PQTBTIFWAXVEPB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C39H77N2O6P RETENTIONTIME: 13.52 IONMODE: Negative Links: MassBank UT002746; LIPIDBANK PSP8007; Comment: PrecursorMz=759.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 252.97 14 279.05 47 325.11 8 327.18 30 450.24 21 469.79 9 672.36 11 685.36 999 701.23 9 714.52 16 738.82 13 NAME: Sphingomyelin d18 PRECURSORMZ: 843.66 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CCCC=CC(C(COP(OCC[N+1](C)(C)C)([O-1])=O)NC(CCCCCCCCCCCCCCCCCCCCC)=O)O)CCCCCCCCC INCHI: InChI=1S/C45H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h28,30,36,38,43-44,48H,6-27,29,31-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b30-28+,38-36+/t43-,44+/m1/s1 INCHIKEY: InChIKey=PQTBTIFWAXVEPB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H89N2O6P RETENTIONTIME: 38.19 IONMODE: Negative Links: MassBank UT002747; Comment: PrecursorMz=843.66, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 3 724.64 11 762.09 6 769.46 999 NAME: Sphingomyelin d18 PRECURSORMZ: 857.67 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCCC)CCCCCCC(NC(C(C=CCCC=CCCCCCCCCC)O)COP([O-1])(=O)OCC[N+1](C)(C)C)=O INCHI: InChI=1S/C46H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h29,31,37,39,44-45,49H,6-28,30,32-36,38,40-43H2,1-5H3,(H-,47,50,51,52)/b31-29+,39-37+/t44-,45+/m1/s1 INCHIKEY: InChIKey=PQTBTIFWAXVEPB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H91N2O6P RETENTIONTIME: 43.29 IONMODE: Negative Links: MassBank UT002748; Comment: PrecursorMz=857.67, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 283.18 58 284.08 78 327.21 39 419.21 37 531.31 11 547.13 44 568.47 11 590.94 27 710.22 27 772.28 29 775.18 75 783.41 999 796.95 76 797.66 94 798.44 25 800.23 25 813.17 14 858.99 15 NAME: Phosphatidylcholine 14 PRECURSORMZ: 764.55 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: [O-1]P(=O)(OCC(OC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCC)OCC[N+1](C)(C)C INCHI: InChI=1S/C38H76NO8P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-20-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3 INCHIKEY: InChIKey=PQTBTIFWAXVEPB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C38H76NO8P RETENTIONTIME: 19.17 IONMODE: Negative Links: MassBank UT002749; Comment: PrecursorMz=764.55, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 33 227.06 1 255.05 6 256.36 3 259.24 8 281.16 88 282.11 6 285 2 303.07 159 304.2 21 327.29 1 328 1 404.08 1 435.96 3 436.99 1 452.14 3 460.08 1 465.92 1 478.25 44 479.1 8 482.07 2 485.05 1 500.02 3 524.14 1 525.23 1 562.01 1 618.94 1 675.57 1 690.14 999 690.85 5 705.17 9 725.24 1 749.7 2 765.47 2 NAME: Phosphatidylcholine 14 PRECURSORMZ: 812.54 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP([O-1])(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)COC(=O)CCCCCCCCCCCCC)[N+1](C)(C)C INCHI: InChI=1S/C42H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h16,18,20-21,23,25,29,31,40H,6-15,17,19,22,24,26-28,30,32-39H2,1-5H3/b18-16-,21-20-,25-23-,31-29- INCHIKEY: InChIKey=PQTBTIFWAXVEPB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H76NO8P RETENTIONTIME: 12.42 IONMODE: Negative Links: MassBank UT002751; Comment: PrecursorMz=812.54, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 502.37 65 698.75 23 734.44 12 737.95 999 738.8 111 752.72 30 768.37 23 769.43 61 783.8 52 NAME: Phosphatidylcholine 14 PRECURSORMZ: 848.64 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCCCCCCCC)COP([O-1])(=O)OCC[N+1](C)(C)C INCHI: InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3 INCHIKEY: InChIKey=PQTBTIFWAXVEPB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H88NO8P RETENTIONTIME: 44.67 IONMODE: Negative Links: MassBank UT002752; Comment: PrecursorMz=848.64, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 283.26 2 369.22 14 481.79 4 528.2 2 591.42 2 632.12 25 633.42 1 646.52 1 650.23 1 704.62 1 757.88 4 771.31 7 772.39 2 774.16 98 774.88 5 812.15 999 813.13 46 830.6 4 831.34 5 849.38 1 NAME: Phosphatidylcholine 15 PRECURSORMZ: 826.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP([O-1])(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)COC(=O)CCCCCCCCCCCCCC)[N+1](C)(C)C INCHI: InChI=1S/C43H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-19-17-15-13-11-9-7-2/h16,18,21-22,24,26,30,32,41H,6-15,17,19-20,23,25,27-29,31,33-40H2,1-5H3/b18-16-,22-21-,26-24-,32-30- INCHIKEY: InChIKey=PQTBTIFWAXVEPB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H78NO8P RETENTIONTIME: 15.29 IONMODE: Negative Links: MassBank UT002754; Comment: PrecursorMz=826.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 401.35 21 457.61 41 652.15 26 752.12 999 753.05 87 766.91 55 769.4 22 NAME: Phosphatidylcholine 16 PRECURSORMZ: 778.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP([O-1])(=O)OCC[N+1](C)(C)C)CCCCCCCCCCC INCHI: InChI=1S/C39H78NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3,4)5)48-39(42)32-30-28-26-24-21-19-17-15-13-11-9-7-2/h37H,6-36H2,1-5H3 INCHIKEY: InChIKey=PQTBTIFWAXVEPB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C39H78NO8P RETENTIONTIME: 23.45 IONMODE: Negative Links: MassBank UT002755; Comment: PrecursorMz=778.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 241.06 2 255.21 2 329.19 8 330.15 8 369.87 9 446.18 2 465.18 8 466.2 4 472.27 4 687.94 3 704.06 999 704.93 1 718.51 8 719.12 11 NAME: Phosphatidylcholine 16 PRECURSORMZ: 792.58 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC)CCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(CCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3 INCHIKEY: InChIKey=PQTBTIFWAXVEPB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C40H80NO8P RETENTIONTIME: 27.05 IONMODE: Negative Links: MassBank UT002756; CAS 2644-64-6; LIPIDBANK PGP2015; Comment: PrecursorMz=792.58, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 255.06 8 255.71 1 391.2 1 462.32 1 464.3 1 479.9 1 647.45 1 673.19 1 718.15 999 718.85 4 733.06 6 NAME: Phosphatidylcholine 16 PRECURSORMZ: 820.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O=C(OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC INCHI: InChI=1S/C42H84NO8P/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/h40H,6-39H2,1-5H3 INCHIKEY: InChIKey=PQTBTIFWAXVEPB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H84NO8P RETENTIONTIME: 36.02 IONMODE: Negative Links: MassBank UT002759; CAS 10589-47-6; Comment: PrecursorMz=820.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 255.26 4 283.13 4 508.05 2 549.98 1 675.38 1 746.13 999 746.92 1 761.07 5 NAME: Phosphatidylcholine 16 PRECURSORMZ: 818.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(C(=O)CCC=CCCCCCCCCCCCCC)C(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(=O)CCCCCCCCCCCCCCC 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/h29,31,40H,6-28,30,32-39H2,1-5H3/b31-29- INCHIKEY: InChIKey=PQTBTIFWAXVEPB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H82NO8P RETENTIONTIME: 25.26 IONMODE: Negative Links: MassBank UT002760; Comment: PrecursorMz=818.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 255.1 5 281.15 7 480.03 1 699.05 1 744.11 999 744.96 1 758.7 3 759.34 3 804.26 1 NAME: Phosphatidylcholine 16 PRECURSORMZ: 816.58 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP([O-1])(=O)OCC(OC(=O)CCC=CCC=CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)[N+1](C)(C)C INCHI: InChI=1S/C42H80NO8P/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/h23,25,29,31,40H,6-22,24,26-28,30,32-39H2,1-5H3/b25-23-,31-29- INCHIKEY: InChIKey=PQTBTIFWAXVEPB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H80NO8P RETENTIONTIME: 19.86 IONMODE: Negative Links: MassBank UT002761; Comment: PrecursorMz=816.58, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 255.12 5 279.08 4 281.28 1 303.18 1 308.26 1 355.27 1 391.18 1 392.9 1 465.38 1 480.24 1 506.23 1 650.81 1 700.27 1 719.46 1 740.36 2 742.07 999 742.79 5 756.08 1 757.06 5 757.72 1 766.49 1 783.05 1 827.4 1 NAME: Phosphatidylcholine 16 PRECURSORMZ: 814.55 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP([O-1])(=O)OCC(OC(=O)CCC=CCC=CCC=CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)[N+1](C)(C)C INCHI: InChI=1S/C42H78NO8P/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/h18,20,23,25,29,31,40H,6-17,19,21-22,24,26-28,30,32-39H2,1-5H3/b20-18-,25-23-,31-29- INCHIKEY: InChIKey=PQTBTIFWAXVEPB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H78NO8P RETENTIONTIME: 16.68 IONMODE: Negative Links: MassBank UT002762; Comment: PrecursorMz=814.55, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 259.08 158 303.03 475 304.08 202 307.01 28 309.38 33 331.17 299 332.17 31 527.93 210 728.1 26 739.95 999 751.11 38 NAME: Phosphatidylcholine 16 PRECURSORMZ: 842.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCC)CCCC=CCC=CCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(CCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h21-22,25,27,31,33,42H,6-20,23-24,26,28-30,32,34-41H2,1-5H3/b22-21-,27-25-,33-31- INCHIKEY: InChIKey=PQTBTIFWAXVEPB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H82NO8P RETENTIONTIME: 21.3 IONMODE: Negative Links: MassBank UT002763; Comment: PrecursorMz=842.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 255.35 4 304.93 10 331.26 1 359.02 1 377.37 3 557.56 1 742.08 3 755.03 1 768.16 999 768.94 2 782.91 5 798.03 1 824.21 1 NAME: Phosphatidylcholine 16 PRECURSORMZ: 840.58 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(CCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h16,18,21-22,25,27,31,33,42H,6-15,17,19-20,23-24,26,28-30,32,34-41H2,1-5H3/b18-16-,22-21-,27-25-,33-31- INCHIKEY: InChIKey=XMTQQYYKAHVGBJ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H80NO8P RETENTIONTIME: 18.49 IONMODE: Negative Links: MassBank UT002764; Comment: PrecursorMz=840.58, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 255.29 1 285.26 1 303.13 5 391.21 1 462.28 1 480.18 1 695.46 1 720.82 1 721.52 1 766.11 999 766.84 2 781.06 6 790.32 1 NAME: Phosphatidylcholine 16 PRECURSORMZ: 838.54 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCC)C(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O INCHI: InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h10,12,16,18,21-22,25,27,31,33,42H,6-9,11,13-15,17,19-20,23-24,26,28-30,32,34-41H2,1-5H3/b12-10-,18-16-,22-21-,27-25-,33-31- INCHIKEY: InChIKey=XMTQQYYKAHVGBJ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H78NO8P RETENTIONTIME: 14.56 IONMODE: Negative Links: MassBank UT002765; Comment: PrecursorMz=838.54, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 29 248.78 14 265.27 15 278.93 14 283.13 698 284.01 4 287.32 46 301.3 24 303.25 42 309.14 9 313.6 18 327.06 999 328.15 119 330.47 32 331.12 939 332.03 121 354.97 30 437.36 9 466.79 8 510.2 14 523.98 114 528.03 487 528.94 85 553 12 629.35 12 686.52 10 730.87 16 736.58 9 751.54 12 764.06 560 NAME: Phosphatidylcholine 16 PRECURSORMZ: 868.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CC=CCC=CCC=CCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(=O)CCCCCCCCCCCCCCC INCHI: InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h20-21,23-24,27,29,33,35,44H,6-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b21-20-,24-23-,29-27-,35-33- INCHIKEY: InChIKey=XMTQQYYKAHVGBJ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H84NO8P RETENTIONTIME: 22.88 IONMODE: Negative Links: MassBank UT002766; Comment: PrecursorMz=868.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 5 688.44 18 725.4 22 730.57 26 794.09 999 808.15 120 NAME: Phosphatidylcholine 16 PRECURSORMZ: 866.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(=O)CCCCCCCCCCCCCCC)=CCC=CCC=CCCCCC INCHI: InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h14,16,20-21,23-24,27,29,33,35,44H,6-13,15,17-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b16-14-,21-20-,24-23-,29-27-,35-33- INCHIKEY: InChIKey=XMTQQYYKAHVGBJ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H82NO8P RETENTIONTIME: 18.57 IONMODE: Negative Links: MassBank UT002767; CAS 202647-91-4; Comment: PrecursorMz=866.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 262.11 59 303.47 49 419.03 30 540.7 18 792.11 999 848.26 140 NAME: Phosphatidylcholine 16 PRECURSORMZ: 864.58 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)CCCCCCC INCHI: InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,33,35,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,29-27-,35-33- INCHIKEY: InChIKey=XMTQQYYKAHVGBJ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H80NO8P RETENTIONTIME: 16.22 IONMODE: Negative Links: MassBank UT002768; CAS 83306-24-5; LIPIDBANK PGP3017; Comment: PrecursorMz=864.58, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 254.56 1 255.29 2 327.18 2 357.25 1 552.05 1 553.96 1 719.29 1 790.07 999 790.78 6 804.31 1 805.16 6 NAME: Phosphatidylcholine 16 PRECURSORMZ: 816.57 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CC(OC(=O)CCC=CCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)C(=O)CCC=CCCCCCCCCCCC INCHI: InChI=1S/C42H80NO8P/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/h28-31,40H,6-27,32-39H2,1-5H3/b30-28-,31-29- INCHIKEY: InChIKey=XMTQQYYKAHVGBJ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H80NO8P RETENTIONTIME: 18.23 IONMODE: Negative Links: MassBank UT002769; Comment: PrecursorMz=816.57, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 253.09 7 281.17 9 283.33 2 284.24 2 307.32 2 307.93 3 328.28 3 480.13 4 505.56 2 536.67 3 679.4 1 695.15 3 727.98 2 729.19 5 734.4 3 742.17 999 743.12 6 757.12 10 766.08 417 767.12 9 NAME: Phosphatidylcholine 16 PRECURSORMZ: 814.57 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP(OCC(COC(=O)CCC=CCCCCCCCCCCC)OC(=O)CCC=CCC=CCCCCCCCCCC)([O-1])=O)[N+1](C)(C)C INCHI: InChI=1S/C42H78NO8P/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/h23,25,28-31,40H,6-22,24,26-27,32-39H2,1-5H3/b25-23-,30-28-,31-29- INCHIKEY: InChIKey=XMTQQYYKAHVGBJ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H78NO8P RETENTIONTIME: 13.37 IONMODE: Negative Links: MassBank UT002770; Comment: PrecursorMz=814.57, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 283.34 64 305.09 104 306.28 12 307.25 11 327.28 97 328.41 22 498.15 19 502.16 47 503.06 109 524.19 13 608.24 19 652.73 11 670.58 34 706.08 17 727.21 84 740.1 999 741.02 11 754.45 77 757.55 8 NAME: Phosphatidylcholine 16 PRECURSORMZ: 838.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(=O)CCC=CCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)=O INCHI: InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h16,18,21-22,25,27,30-33,42H,6-15,17,19-20,23-24,26,28-29,34-41H2,1-5H3/b18-16-,22-21-,27-25-,32-30-,33-31- INCHIKEY: InChIKey=XMTQQYYKAHVGBJ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H78NO8P RETENTIONTIME: 12.2 IONMODE: Negative Links: MassBank UT002771; Comment: PrecursorMz=838.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 253.41 20 325.47 14 730.69 24 751.01 24 764.19 999 766.3 15 779.4 48 837.73 11 NAME: Phosphatidylcholine 16 PRECURSORMZ: 862.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCC)CCCCCC=CCCC(=O)OCC(COP([O-1])(=O)OCC[N+1](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C46H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,32-35,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-31,36-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,29-27-,34-32-,35-33- INCHIKEY: InChIKey=XMTQQYYKAHVGBJ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H78NO8P RETENTIONTIME: 10.71 IONMODE: Negative Links: MassBank UT002772; Comment: PrecursorMz=862.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 763.95 40 773.43 38 788.19 999 802.26 48 843.53 44 848.76 58 NAME: Phosphatidylcholine 17 PRECURSORMZ: 830.54 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CC(OC(=O)CCC=CCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)C(=O)CCC=CCCCCCCCCCCCC INCHI: InChI=1S/C43H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h29-32,41H,6-28,33-40H2,1-5H3/b31-29-,32-30- INCHIKEY: InChIKey=XMTQQYYKAHVGBJ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H82NO8P RETENTIONTIME: 21.23 IONMODE: Negative Links: MassBank UT002774; Comment: PrecursorMz=830.54, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 281.24 6 304.23 3 492.71 2 743.34 11 748.03 999 749.14 191 756.25 118 757.35 3 769.42 8 770.18 7 NAME: Phosphatidylcholine 18 PRECURSORMZ: 846.62 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC)CCCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(CCCCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h31,33,42H,6-30,32,34-41H2,1-5H3/b33-31- INCHIKEY: InChIKey=XMTQQYYKAHVGBJ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H86NO8P RETENTIONTIME: 33.84 IONMODE: Negative Links: MassBank UT002776; Comment: PrecursorMz=846.62, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 281.06 6 283.1 3 283.86 1 474.79 1 508.39 1 582.11 1 624.93 1 701.14 1 771.71 86 772.34 999 786.19 1 787.11 6 NAME: Phosphatidylcholine 18 PRECURSORMZ: 844.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC=CCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(CCCCCCCCCCCCCCCCC)=O)CCCC INCHI: InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,31,33,42H,6-24,26,28-30,32,34-41H2,1-5H3/b27-25-,33-31- INCHIKEY: InChIKey=XMTQQYYKAHVGBJ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H84NO8P RETENTIONTIME: 27.51 IONMODE: Negative Links: MassBank UT002777; Comment: PrecursorMz=844.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 279.14 10 283.24 6 304.32 2 699.29 3 770.25 999 780.5 2 785.21 10 NAME: Phosphatidylcholine 18 PRECURSORMZ: 876.67 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC(=O)OCC(OC(CCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+1](C)(C)C)([O-1])=O)CCCCCCCCC INCHI: InChI=1S/C46H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h44H,6-43H2,1-5H3 INCHIKEY: InChIKey=XMTQQYYKAHVGBJ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H92NO8P RETENTIONTIME: 47.81 IONMODE: Negative Links: MassBank UT002779; CAS 45323-87-3 45323-88-4; Comment: PrecursorMz=876.67, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 5 647.92 26 731.19 24 802.2 999 814.17 12 840.48 16 NAME: Phosphatidylcholine 18 PRECURSORMZ: 872.63 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC(=O)OCC(OC(CCC=CCC=CCCCCCCCCCCCC)=O)COP(OCC[N+1](C)(C)C)([O-1])=O)CCCCCCCCC INCHI: InChI=1S/C46H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h27,29,33,35,44H,6-26,28,30-32,34,36-43H2,1-5H3/b29-27-,35-33- INCHIKEY: InChIKey=XMTQQYYKAHVGBJ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H88NO8P RETENTIONTIME: 34.56 IONMODE: Negative Links: MassBank UT002781; Comment: PrecursorMz=872.63, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 280.98 19 480.96 44 503.03 21 518.03 32 752.53 42 772.28 26 774.51 23 785.39 65 798.21 999 NAME: Phosphatidylcholine 18 PRECURSORMZ: 870.62 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCC=CCC=CCC=CCCCCCCCCC)CCCCCCCCC INCHI: InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h22-23,27,29,33,35,44H,6-21,24-26,28,30-32,34,36-43H2,1-5H3/b23-22-,29-27-,35-33- INCHIKEY: InChIKey=FHIVAFMUCKRCQO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H86NO8P RETENTIONTIME: 29.56 IONMODE: Negative Links: MassBank UT002782; Comment: PrecursorMz=870.62, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 559.77 35 589.06 39 726.42 13 727.33 39 783.93 12 796.16 999 796.93 25 834.77 25 853.67 16 NAME: Phosphatidylcholine 18 PRECURSORMZ: 868.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)CCCCCCCCC INCHI: InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h16,18,22-23,27,29,33,35,44H,6-15,17,19-21,24-26,28,30-32,34,36-43H2,1-5H3/b18-16-,23-22-,29-27-,35-33- INCHIKEY: InChIKey=FHIVAFMUCKRCQO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H84NO8P RETENTIONTIME: 25.96 IONMODE: Negative Links: MassBank UT002783; Comment: PrecursorMz=868.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 283.21 2 303.16 3 508.07 6 794.19 999 808.86 5 809.57 1 NAME: Phosphatidylcholine 18 PRECURSORMZ: 896.64 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(CCC=CCC=CCC=CCC=CCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h20,22,24-25,29,31,35,37,46H,6-19,21,23,26-28,30,32-34,36,38-45H2,1-5H3/b22-20-,25-24-,31-29-,37-35- INCHIKEY: InChIKey=FHIVAFMUCKRCQO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C48H88NO8P RETENTIONTIME: 31.4 IONMODE: Negative Links: MassBank UT002784; Comment: PrecursorMz=896.64, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 338.3 38 503.22 15 505.25 38 525.26 22 541.27 16 557.94 111 568.09 31 586.43 20 587.22 19 622.16 86 777.29 15 783.14 27 810.94 14 822.17 999 836.42 49 837.47 19 878.06 13 879.15 57 896.37 28 NAME: Phosphatidylcholine 18 PRECURSORMZ: 892.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CCCC(=O)OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(OCC[N+1](C)(C)C)([O-1])=O)CC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,35,37,46H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-34,36,38-45H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,31-29-,37-35- INCHIKEY: InChIKey=FHIVAFMUCKRCQO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C48H84NO8P RETENTIONTIME: 24.21 IONMODE: Negative Links: MassBank UT002785; CAS 128134-51-0; Comment: PrecursorMz=892.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 283.27 8 326.79 6 463.13 5 818.13 999 818.86 6 832.97 1 852.83 3 875.22 4 NAME: Phosphatidylcholine 18 PRECURSORMZ: 844.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC)CCCC=CCCC(OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)=O INCHI: InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30-33,42H,6-29,34-41H2,1-5H3/b32-30-,33-31- INCHIKEY: InChIKey=FHIVAFMUCKRCQO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H84NO8P RETENTIONTIME: 24.47 IONMODE: Negative Links: MassBank UT002786; CAS 74493-29-1; Comment: PrecursorMz=844.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 281.17 7 327.21 1 359.17 1 417.18 1 488.2 1 506.25 1 699.34 1 757.14 1 760.35 2 762.18 1 770.18 999 780.57 1 784.96 6 823.45 1 826.84 1 NAME: Phosphatidylcholine 18 PRECURSORMZ: 842.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC=CCC=CCCCCCCCCCC)(OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)=O INCHI: InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,30-33,42H,6-24,26,28-29,34-41H2,1-5H3/b27-25-,32-30-,33-31- INCHIKEY: InChIKey=FHIVAFMUCKRCQO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H82NO8P RETENTIONTIME: 19 IONMODE: Negative Links: MassBank UT002787; Comment: PrecursorMz=842.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 279.11 1 281.14 5 332.37 1 472.95 1 532.04 2 537.29 1 765.93 3 768.17 999 774.03 1 783.11 6 792.15 20 796.82 1 823.53 4 NAME: Phosphatidylcholine 18 PRECURSORMZ: 792.54 PRECURSORTYPE: [M-CH3]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCC=CCC=CCC=CCC=CCCC(=O)OC(COP([O-1])(=O)OCC[N+1](C)(C)C)COC(CCC=CCCCCCCCCCCCCC)=O)CC INCHI: InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h16,18,22-23,27,29,32-35,44H,6-15,17,19-21,24-26,28,30-31,36-43H2,1-5H3/b18-16-,23-22-,29-27-,34-32-,35-33- INCHIKEY: InChIKey=FHIVAFMUCKRCQO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H82NO8P RETENTIONTIME: 17.96 IONMODE: Negative Links: MassBank UT002788; Comment: PrecursorMz=792.54, PrecursorType=[M-CH3]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 259.27 8 267.02 9 281.09 464 301.12 17 303.1 999 506.11 342 509.71 33 NAME: Phosphatidylcholine 18 PRECURSORMZ: 902.69 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(OP(OCC[N+1](C)(C)C)([O-1])=O)C(OC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCC=CCCCCCCCCCCCCC INCHI: InChI=1S/C48H94NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h34,36,46H,6-33,35,37-45H2,1-5H3/b36-34- INCHIKEY: InChIKey=FHIVAFMUCKRCQO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C48H94NO8P RETENTIONTIME: 46.2 IONMODE: Negative Links: MassBank UT002789; Comment: PrecursorMz=902.69, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 4 731.27 15 815.01 29 828.32 999 843.56 19 NAME: Phosphatidylcholine 18 PRECURSORMZ: 900.67 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O=C(OCC(OC(CCC=CCCCCCCCCCCCCCCCCC)=O)COP([O-1])(=O)OCC[N+1](C)(C)C)CCC=CCCCCCCCCCCCCC INCHI: InChI=1S/C48H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h34-37,46H,6-33,38-45H2,1-5H3/b36-34-,37-35- INCHIKEY: InChIKey=FHIVAFMUCKRCQO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C48H92NO8P RETENTIONTIME: 39.01 IONMODE: Negative Links: MassBank UT002790; Comment: PrecursorMz=900.67, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 4 337.05 11 781.41 16 826.21 999 880.14 38 NAME: Phosphatidylcholine 18 PRECURSORMZ: 890.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCC=CCC=CCC=CCC=CCC=CCC)C(OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP([O-1])(=O)OCC[N+1](C)(C)C)=O INCHI: InChI=1S/C48H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,34-37,46H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-33,38-45H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,31-29-,36-34-,37-35- INCHIKEY: InChIKey=FHIVAFMUCKRCQO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C48H82NO8P RETENTIONTIME: 16.34 IONMODE: Negative Links: MassBank UT002791; Comment: PrecursorMz=890.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 6 283.28 9 327.11 26 505.95 9 816.05 999 816.73 23 890.87 33 NAME: Phosphatidylcholine 18 PRECURSORMZ: 930.72 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C)CCCCCCCCCCCC=CCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC INCHI: InChI=1S/C50H98NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h36,38,48H,6-35,37,39-47H2,1-5H3/b38-36- INCHIKEY: InChIKey=FHIVAFMUCKRCQO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C50H98NO8P RETENTIONTIME: 50.75 IONMODE: Negative Links: MassBank UT002792; Comment: PrecursorMz=930.72, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 3 605.12 36 856.11 999 856.8 90 NAME: Phosphatidylcholine 18 PRECURSORMZ: 840.58 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC=CCC=CCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(CCC=CCC=CCCCCCCCCCC)=O)CCCC INCHI: InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h24-27,30-33,42H,6-23,28-29,34-41H2,1-5H3/b26-24-,27-25-,32-30-,33-31- INCHIKEY: InChIKey=FHIVAFMUCKRCQO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H80NO8P RETENTIONTIME: 14.14 IONMODE: Negative Links: MassBank UT002793; Comment: PrecursorMz=840.58, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 5 241.19 16 284.45 18 766.1 999 779.43 16 790.12 26 NAME: Phosphatidylcholine 20 PRECURSORMZ: 874.65 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCC)C=CCCC(OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)=O INCHI: InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h33,35,44H,6-32,34,36-43H2,1-5H3/b35-33- INCHIKEY: InChIKey=FHIVAFMUCKRCQO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H90NO8P RETENTIONTIME: 43.16 IONMODE: Negative Links: MassBank UT002794; Comment: PrecursorMz=874.65, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 311.45 15 784.89 24 798.28 24 800.11 999 800.77 14 814.96 12 832.73 10 838.11 36 856.01 15 NAME: Phosphatidylcholine 20 PRECURSORMZ: 918.62 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCC=CCCC(OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)=O)C INCHI: InChI=1S/C50H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25,27,31,33,36-39,48H,6-7,9,11-13,15,17-19,21,23-24,26,28-30,32,34-35,40-47H2,1-5H3/b10-8-,16-14-,22-20-,27-25-,33-31-,38-36-,39-37- INCHIKEY: InChIKey=FHIVAFMUCKRCQO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C50H86NO8P RETENTIONTIME: 22.21 IONMODE: Negative Links: MassBank UT002795; Comment: PrecursorMz=918.62, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 505.46 58 632.11 47 775.31 32 831.11 70 836.6 47 842.41 39 843.6 117 844.24 999 918.67 39 NAME: Phosphatidylcholine alkenyl 16 PRECURSORMZ: 776.56 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCC=COCC(COP([O-1])(=O)OCC[N+1](C)(C)C)OC(=O)CCCCCCCCCCCCCCC)C INCHI: InChI=1S/C40H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h32,35,39H,6-31,33-34,36-38H2,1-5H3/b35-32+ INCHIKEY: InChIKey=IDQHRQQSSQDLTR-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C40H80NO7P RETENTIONTIME: 31.11 IONMODE: Negative Links: MassBank UT002797; CAS 115724-39-5; Comment: PrecursorMz=776.56, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 45 228.97 28 231.11 8 249.13 13 251.04 17 255.23 9 256.74 4 259.16 2 281.3 13 283.1 514 284.22 55 285.16 96 286.33 10 303.51 2 307.26 5 311.27 6 327.09 979 328.51 256 329.13 819 330.2 70 403.23 4 404.37 2 405.01 14 406.16 3 446.28 84 447.16 2 448.2 117 449.29 13 464.09 469 465.58 152 466.18 999 467.26 80 491.24 4 581.11 2 626.81 2 688.33 13 689.18 12 690.26 4 692.73 2 702.15 909 702.84 2 712.75 5 717.06 5 732.79 15 740.04 7 744.32 2 NAME: Phosphatidylcholine alkenyl 16 PRECURSORMZ: 802.6 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC=CCCCCCCCCCCCCCC)CCCCCCCCCCCC INCHI: InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h29,31,34,37,41H,6-28,30,32-33,35-36,38-40H2,1-5H3/b31-29-,37-34+ INCHIKEY: InChIKey=IDQHRQQSSQDLTR-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H82NO7P RETENTIONTIME: 29.4 IONMODE: Negative Links: MassBank UT002798; Comment: PrecursorMz=802.6, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 280.77 2 283.08 5 284.31 2 303.2 2 308.22 10 308.9 2 357.13 3 416.99 3 419.75 6 535.96 3 554.93 5 596.34 10 630.93 8 701.47 4 715.1 3 716.38 2 726.19 2 728.2 999 729.06 24 741.69 2 743.03 9 784.41 7 792.61 5 NAME: Phosphatidylcholine alkenyl 16 PRECURSORMZ: 824.58 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC=CCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h16,18,22-23,25,27,31,33,36,39,43H,6-15,17,19-21,24,26,28-30,32,34-35,37-38,40-42H2,1-5H3/b18-16-,23-22-,27-25-,33-31-,39-36+ INCHIKEY: InChIKey=IDQHRQQSSQDLTR-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H80NO7P RETENTIONTIME: 21.31 IONMODE: Negative Links: MassBank UT002799; Comment: PrecursorMz=824.58, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 281.08 7 282.35 8 284.2 6 417.05 24 420.83 17 488.16 4 538.92 7 561.45 6 570.43 7 726.26 10 736.97 14 746.18 8 750.08 999 750.94 38 763.94 12 764.99 11 766.19 9 NAME: Phosphatidylcholine alkenyl 18 PRECURSORMZ: 830.63 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCC)CCCCC=COCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(CCC=CCCCCCCCCCCCCC)=O INCHI: InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h31,33,36,39,43H,6-30,32,34-35,37-38,40-42H2,1-5H3/b33-31-,39-36+ INCHIKEY: InChIKey=IDQHRQQSSQDLTR-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H86NO7P RETENTIONTIME: 37.77 IONMODE: Negative Links: MassBank UT002800; Comment: PrecursorMz=830.63, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 281.21 5 307.05 6 404.81 3 420.17 2 443.96 7 482.25 8 502.05 7 537.91 3 665.09 6 719.43 8 731.73 2 744.06 6 748.33 4 756.16 999 757.05 51 771.07 5 772.23 4 773.36 6 784.17 3 NAME: Phosphatidylcholine alkenyl 18 PRECURSORMZ: 828.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O=C(OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC=CCC=CCCCCCCCCCCCCC)CCC=CCCCCCCCCCCCCC INCHI: InChI=1S/C44H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30-33,36,39,43H,6-29,34-35,37-38,40-42H2,1-5H3/b32-30-,33-31-,39-36+ INCHIKEY: InChIKey=IDQHRQQSSQDLTR-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H84NO7P RETENTIONTIME: 28.17 IONMODE: Negative Links: MassBank UT002801; Comment: PrecursorMz=828.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 281.26 20 341.79 23 591.06 48 715.25 202 716.53 81 754.18 999 755.02 71 768.88 22 785.15 86 824.86 33 NAME: Phosphatidylcholine alkyl 16 PRECURSORMZ: 778.6 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCC)COCC(OC(CCCCCCCCCCCCCCC)=O)COP([O-1])(=O)OCC[N+1](C)(C)C INCHI: InChI=1S/C40H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h39H,6-38H2,1-5H3 INCHIKEY: InChIKey=IDQHRQQSSQDLTR-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C40H82NO7P RETENTIONTIME: 33.35 IONMODE: Negative Links: MassBank UT002802; CAS 64710-48-1; Comment: PrecursorMz=778.6, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 27 285.14 9 286.04 18 303.47 1 307.2 2 329.04 84 329.99 69 331.21 22 359.13 129 359.97 14 360.71 1 405.32 8 418.07 7 430.93 2 436.29 21 437.08 1 446.49 1 447.46 3 448.43 7 462.53 1 464.25 20 465.21 29 466.22 33 691.91 2 694.93 2 704.19 999 704.84 4 718.98 3 NAME: Phosphatidylcholine alkyl 16 PRECURSORMZ: 804.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C[N+1](C)(C)CCOP(OCC(OC(=O)CCC=CCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCC)([O-1])=O INCHI: InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h29,31,41H,6-28,30,32-40H2,1-5H3/b31-29- INCHIKEY: InChIKey=IDQHRQQSSQDLTR-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H84NO7P RETENTIONTIME: 31.28 IONMODE: Negative Links: MassBank UT002803; Comment: PrecursorMz=804.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 281.21 7 466.16 1 477.1 1 490.26 1 543.82 1 702.46 2 730.22 999 731.2 9 744.08 1 745.12 3 769.32 2 NAME: Phosphatidylcholine alkyl 16 PRECURSORMZ: 832.64 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCC)CCCCCCCCOCC(OC(CCC=CCCCCCCCCCCCCCCC)=O)COP([O-1])(=O)OCC[N+1](C)(C)C INCHI: InChI=1S/C44H88NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h31,33,43H,6-30,32,34-42H2,1-5H3/b33-31- INCHIKEY: InChIKey=IDQHRQQSSQDLTR-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H88NO7P RETENTIONTIME: 38.79 IONMODE: Negative Links: MassBank UT002804; Comment: PrecursorMz=832.64, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 280.07 7 281.13 10 325.42 17 336.86 6 361.24 10 742.36 16 745.71 24 750.43 20 758.3 999 NAME: Phosphatidylcholine alkyl 16 PRECURSORMZ: 826.6 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP([O-1])(=O)OCC[N+1](C)(C)C INCHI: InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h16,18,22-23,25,27,31,33,43H,6-15,17,19-21,24,26,28-30,32,34-42H2,1-5H3/b18-16-,23-22-,27-25-,33-31- INCHIKEY: InChIKey=IDQHRQQSSQDLTR-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H82NO7P RETENTIONTIME: 23.23 IONMODE: Negative Links: MassBank UT002805; Comment: PrecursorMz=826.6, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 528.95 4 745.06 4 752.1 999 753.12 43 762.89 11 782.5 12 794.82 3 826.52 6 NAME: Phosphatidylcholine alkyl 16 PRECURSORMZ: 830.62 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CC[N+1](C)(C)C)P([O-1])(=O)OCC(OC(CCC=CCCCCCCCCCCCCCCC)=O)COCCCC=CCCCCCCCCCCC INCHI: InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h30-33,43H,6-29,34-42H2,1-5H3/b32-30-,33-31- INCHIKEY: InChIKey=IDQHRQQSSQDLTR-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H86NO7P RETENTIONTIME: 36.44 IONMODE: Negative Links: MassBank UT002807; Comment: PrecursorMz=830.62, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 269.07 15 300.34 12 309.25 9 326.61 6 351.27 7 464.33 19 533.21 16 754.27 6 756.08 999 757.04 16 770.2 13 771.46 12 794.24 127 795.28 102 NAME: Phosphatidylcholine alkyl 18 PRECURSORMZ: 806.63 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C[N+1](C)(C)CCOP(OCC(OC(=O)CCCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCCCC)([O-1])=O INCHI: InChI=1S/C42H86NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h41H,6-40H2,1-5H3 INCHIKEY: InChIKey=IDQHRQQSSQDLTR-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H86NO7P RETENTIONTIME: 42.4 IONMODE: Negative Links: MassBank UT002808; CAS 93598-05-1; Comment: PrecursorMz=806.63, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 26 233.16 1 252.89 2 255.26 2 267.03 10 302.95 2 304.91 4 315.27 11 315.98 2 329.93 5 340.99 3 359.17 765 360.27 184 381.14 2 390.83 5 442.83 3 446.2 33 447.27 9 464.06 140 465.22 26 709.47 1 718.83 3 724.27 3 732.3 999 733.43 4 746.99 4 763.1 3 NAME: Phosphatidylcholine alkyl 18 PRECURSORMZ: 832.65 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCOCC(OC(CCC=CCCCCCCCCCCCCC)=O)COP([O-1])(=O)OCC[N+1](C)(C)C)CCCCCCCCCCCCCC INCHI: InChI=1S/C44H88NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h31,33,43H,6-30,32,34-42H2,1-5H3/b33-31- INCHIKEY: InChIKey=IDQHRQQSSQDLTR-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H88NO7P RETENTIONTIME: 39.97 IONMODE: Negative Links: MassBank UT002809; Comment: PrecursorMz=832.65, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 281.22 28 727.84 14 745.28 63 746.12 19 750.35 5 751.13 15 758.2 999 758.86 33 796.1 9 NAME: Phosphatidylcholine alkyl 18 PRECURSORMZ: 804.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C[N+1](C)(C)CCOP([O-1])(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)COCCCC=CCCCCCCCCCCCCC INCHI: InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h28,30,41H,6-27,29,31-40H2,1-5H3/b30-28- INCHIKEY: InChIKey=IDQHRQQSSQDLTR-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H84NO7P RETENTIONTIME: 30.71 IONMODE: Negative Links: MassBank UT002810; Comment: PrecursorMz=804.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 253.14 1 255.03 4 255.63 1 394.06 1 474.19 1 516.53 2 537.74 1 685.29 1 720.25 1 722.95 2 730.15 999 731.32 4 745.13 4 766.48 1 785.21 1 787.53 1 805.91 1 NAME: Phosphatidylcholine alkyl 18 PRECURSORMZ: 802.6 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC=CCC=CCCCOCC(OC(=O)CCCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)CCCC INCHI: InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h22,24,28,30,41H,6-21,23,25-27,29,31-40H2,1-5H3/b24-22-,30-28- INCHIKEY: InChIKey=IDQHRQQSSQDLTR-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H82NO7P RETENTIONTIME: 24.58 IONMODE: Negative Links: MassBank UT002811; Comment: PrecursorMz=802.6, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 5 281.32 159 639.22 169 715.7 120 728.32 999 742.45 159 NAME: Phosphatidylcholine lyso 14 PRECURSORMZ: 526.31 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCC(=O)OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C INCHI: InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)30-21(19-24)20-29-31(26,27)28-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3 INCHIKEY: InChIKey=QCDQDISRALTLNQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C22H46NO7P RETENTIONTIME: 1.97 IONMODE: Negative Links: MassBank UT002812; CAS 13699-45-1; Comment: PrecursorMz=526.31, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 33 189.06 6 200.65 10 214.06 7 223.15 9 229.2 4 230.31 4 231.49 6 279.89 5 282.9 4 284.06 31 285.17 21 286.02 10 302.69 48 327.12 6 328.2 27 329.13 169 330.23 13 362.99 10 363.66 4 397.04 6 411.28 4 416.62 5 421.96 4 424.64 4 426.27 4 428.03 5 444.46 7 452.02 999 452.67 6 465.24 5 467.54 8 493.55 8 501.82 3 NAME: Phosphatidylcholine lyso 16 PRECURSORMZ: 554.35 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCC(=O)OC(CO)COP([O-1])(=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)32-23(21-26)22-31-33(28,29)30-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 INCHIKEY: InChIKey=QCDQDISRALTLNQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C24H50NO7P RETENTIONTIME: 2.39 IONMODE: Negative Links: MassBank UT002813; CAS 117994-54-4; Comment: PrecursorMz=554.35, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 255.1 8 277.72 1 320.6 1 357.15 3 379.08 1 419.46 1 430.9 1 435.1 1 472.19 1 480.06 999 492.79 1 494.08 1 494.9 4 NAME: Phosphatidylcholine lyso 16 PRECURSORMZ: 552.33 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCC=CCCC(=O)OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C INCHI: InChI=1S/C24H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)32-23(21-26)22-31-33(28,29)30-20-19-25(2,3)4/h15-16,23,26H,5-14,17-22H2,1-4H3/b16-15- INCHIKEY: InChIKey=QCDQDISRALTLNQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C24H48NO7P RETENTIONTIME: 2.03 IONMODE: Negative Links: MassBank UT002814; Comment: PrecursorMz=552.33, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 196 5 199.74 20 261.03 5 327.21 13 408.37 16 411.11 15 433.69 13 452.54 6 461.66 11 463.32 14 467.14 16 469.98 8 478.12 999 491.95 16 492.75 46 509.33 6 NAME: Phosphatidylcholine lyso 17 PRECURSORMZ: 568.36 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCCC(=O)OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C INCHI: InChI=1S/C25H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26(2,3)4/h24,27H,5-23H2,1-4H3 INCHIKEY: InChIKey=QCDQDISRALTLNQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C25H52NO7P RETENTIONTIME: 3.15 IONMODE: Negative Links: MassBank UT002815; CAS 68659-01-8; Comment: PrecursorMz=568.36, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 243.15 24 386.76 16 388.5 23 396.8 10 427.07 31 453.76 24 477.91 21 480.83 82 485.95 20 494.15 999 494.76 5 504.66 31 508.46 37 532.29 7 537.02 47 NAME: Phosphatidylcholine lyso 18 PRECURSORMZ: 582.38 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: P([O-1])(=O)(OCC[N+1](C)(C)C)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC INCHI: InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3 INCHIKEY: InChIKey=QCDQDISRALTLNQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C26H54NO7P RETENTIONTIME: 3.95 IONMODE: Negative Links: MassBank UT002816; CAS 17364-19-1; Comment: PrecursorMz=582.38, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 283.2 5 297.72 2 436.9 1 481.42 3 500.47 2 508.02 999 508.7 3 522.98 5 NAME: Phosphatidylcholine lyso 18 PRECURSORMZ: 580.36 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: P([O-1])(=O)(OCC[N+1](C)(C)C)OCC(CO)OC(=O)CCC=CCCCCCCCCCCCCC INCHI: InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h17-18,25,28H,5-16,19-24H2,1-4H3/b18-17- INCHIKEY: InChIKey=QCDQDISRALTLNQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C26H52NO7P RETENTIONTIME: 2.38 IONMODE: Negative Links: MassBank UT002817; Comment: PrecursorMz=580.36, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 240.84 1 255.02 1 280.89 4 323.86 1 477.68 1 480.2 3 506 999 506.67 3 521.13 7 536.46 2 555.59 1 NAME: Phosphatidylcholine lyso 18 PRECURSORMZ: 578.35 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: P([O-1])(=O)(OCC[N+1](C)(C)C)OCC(CO)OC(=O)CCC=CCC=CCCCCCCCCCC INCHI: InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h14-15,17-18,25,28H,5-13,16,19-24H2,1-4H3/b15-14-,18-17- INCHIKEY: InChIKey=QCDQDISRALTLNQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C26H50NO7P RETENTIONTIME: 1.99 IONMODE: Negative Links: MassBank UT002818; Comment: PrecursorMz=578.35, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 338.09 10 401.7 11 442.49 10 503.02 14 504.05 999 519.01 21 528.16 66 NAME: Phosphatidylcholine lyso 20 PRECURSORMZ: 610.41 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C)=O)CCCCCCCCCCCCCCCCCC INCHI: InChI=1S/C28H58NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h27,30H,5-26H2,1-4H3 INCHIKEY: InChIKey=QCDQDISRALTLNQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C28H58NO7P RETENTIONTIME: 6.17 IONMODE: Negative Links: MassBank UT002819; CAS 84020-08-6; Comment: PrecursorMz=610.41, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 3 462.05 24 511.57 27 536.02 999 NAME: Phosphatidylcholine lyso 20 PRECURSORMZ: 608.39 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C)=O)CC=CCCCCCCCCCCCCCCC INCHI: InChI=1S/C28H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h19-20,27,30H,5-18,21-26H2,1-4H3/b20-19- INCHIKEY: InChIKey=QCDQDISRALTLNQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C28H56NO7P RETENTIONTIME: 3.55 IONMODE: Negative Links: MassBank UT002820; Comment: PrecursorMz=608.39, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 255.22 17 282.38 9 459.87 6 461.96 4 465.6 4 480.15 26 509.68 24 517.74 17 526.34 26 527.11 14 534.04 999 534.66 49 547.96 7 609.48 8 NAME: Phosphatidylcholine lyso 20 PRECURSORMZ: 602.35 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C)=O)CC=CCC=CCC=CCC=CCCCCCC INCHI: InChI=1S/C28H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h10-11,13-14,16-17,19-20,27,30H,5-9,12,15,18,21-26H2,1-4H3/b11-10-,14-13-,17-16-,20-19- INCHIKEY: InChIKey=QCDQDISRALTLNQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C28H50NO7P RETENTIONTIME: 1.88 IONMODE: Negative Links: MassBank UT002821; Comment: PrecursorMz=602.35, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 203.04 7 297.87 3 426.22 3 443.17 2 528.1 999 537.88 6 542.54 5 552 52 585.08 4 NAME: Phosphatidylcholine lyso 22 PRECURSORMZ: 626.35 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CC[N+1](C)(C)C)P(OCC(OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)CO)([O-1])=O INCHI: InChI=1S/C30H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)38-29(27-32)28-37-39(34,35)36-26-25-31(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22,29,32H,5,8,11,14,17,20,23-28H2,1-4H3/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21- INCHIKEY: InChIKey=QCDQDISRALTLNQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C30H50NO7P RETENTIONTIME: 1.82 IONMODE: Negative Links: MassBank UT002822; CAS 125572-29-4; Comment: PrecursorMz=626.35, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 261.51 2 283.23 2 342.69 3 366.58 4 420.91 5 422.66 2 484.85 9 506.83 3 543.88 6 551.98 999 552.59 5 564.07 4 565.77 6 566.95 4 582.94 6 584.76 1 590.73 8 NAME: Phosphatidylethanolamine 14 PRECURSORMZ: 734.48 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C=CCC=CCC)C=CCC=CCC=CCC=CCCC(OC(COC(=O)CCCCCCCCCCCCC)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C41H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22,24,28,30,39H,3-4,6,8-10,12,14-15,18,21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b7-5-,13-11-,17-16-,20-19-,24-22-,30-28- INCHIKEY: InChIKey=QCDQDISRALTLNQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H70NO8P RETENTIONTIME: 11.63 IONMODE: Negative Links: MassBank UT002823; Comment: PrecursorMz=734.48, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 227.15 398 257.07 205 283.11 890 327.15 999 328.05 612 424.29 440 480.84 156 553.49 88 635.58 395 636.52 233 652.41 466 691.07 85 NAME: Phosphatidylethanolamine 15 PRECURSORMZ: 748.49 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OP(=O)(OCCN)OCC(COC(CCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C42H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,29,31,40H,3-4,6,8-10,12,14-16,19,22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/b7-5-,13-11-,18-17-,21-20-,25-23-,31-29- INCHIKEY: InChIKey=QCDQDISRALTLNQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H72NO8P RETENTIONTIME: 14.35 IONMODE: Negative Links: MassBank UT002824; Comment: PrecursorMz=748.49, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 241.22 999 242.26 248 254.07 245 283.22 166 284.21 93 327.08 657 438.17 342 464.48 183 570.71 123 658.06 93 724.09 210 728.61 305 733.45 166 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 690.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCC(=O)OCC(COP(OCCN)(O)=O)OC(CCCCCCCCCCCCCCC)=O)CCCCCCCCCCC INCHI: InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42) INCHIKEY: InChIKey=QCDQDISRALTLNQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C37H74NO8P RETENTIONTIME: 28.7 IONMODE: Negative Links: MassBank UT002825; CAS 5681-36-7; Comment: PrecursorMz=690.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 255.08 999 256.3 78 282.96 6 433.91 35 452 86 453.02 22 560.4 13 582.15 9 606.29 4 625.64 19 647 20 662.12 3 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 716.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC=CCCC(=O)OC(COC(CCCCCCCCCCCCCCC)=O)COP(OCCN)(O)=O)CCCC INCHI: InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h26,28,37H,3-25,27,29-36,40H2,1-2H3,(H,43,44)/b28-26- INCHIKEY: InChIKey=JLKIGFTWXXRPMT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C39H76NO8P RETENTIONTIME: 26.71 IONMODE: Negative Links: MassBank UT002827; Comment: PrecursorMz=716.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 214.03 1 255.06 336 256.19 6 281.05 999 282.22 5 390.79 1 417.19 1 433.51 1 434.14 9 452.08 111 452.95 1 460.15 9 478.08 35 673.26 1 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 714.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(OP(OCCN)(O)=O)C(OC(CCC=CCC=CCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,26,28,37H,3-19,21,23-25,27,29-36,40H2,1-2H3,(H,43,44)/b22-20-,28-26- INCHIKEY: InChIKey=JLKIGFTWXXRPMT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C39H74NO8P RETENTIONTIME: 21.03 IONMODE: Negative Links: MassBank UT002828; Comment: PrecursorMz=714.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 255.02 288 256.17 20 279.06 999 280.14 88 433.82 7 434.77 3 447.83 3 451.36 4 452.03 82 453.14 14 459.09 9 585.61 6 623.86 7 714.89 1 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 740.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC)=CCC=CCC=CCCC(OC(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h18-19,22,24,28,30,39H,3-17,20-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b19-18-,24-22-,30-28- INCHIKEY: InChIKey=JLKIGFTWXXRPMT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H76NO8P RETENTIONTIME: 22.17 IONMODE: Negative Links: MassBank UT002829; Comment: PrecursorMz=740.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 255.13 426 278.96 43 281.03 54 287.56 11 305.1 999 306.15 56 434.3 12 452.14 144 453.24 23 479.17 14 502.24 22 655.71 14 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 738.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,28,30,39H,3-12,14,16-17,20-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b15-13-,19-18-,24-22-,30-28- INCHIKEY: InChIKey=JLKIGFTWXXRPMT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H74NO8P RETENTIONTIME: 19.35 IONMODE: Negative Links: MassBank UT002830; Comment: PrecursorMz=738.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 225.32 1 255 313 256.02 19 259.15 77 260.19 2 265.25 1 266.89 2 283.07 1 285.13 4 303.07 999 304.12 41 390.98 1 433.53 2 434.25 6 435.2 2 452.11 244 453.16 12 482.1 5 500.1 25 500.81 1 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 736.49 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC)CCCCCC(OCC(OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C41H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h7,9,13,15,18-19,22,24,28,30,39H,3-6,8,10-12,14,16-17,20-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b9-7-,15-13-,19-18-,24-22-,30-28- INCHIKEY: InChIKey=JLKIGFTWXXRPMT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H72NO8P RETENTIONTIME: 15.25 IONMODE: Negative Links: MassBank UT002831; Comment: PrecursorMz=736.49, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 253 43 255.01 614 256.85 123 257.47 86 301.11 999 302.15 73 322.77 150 434.3 53 437.22 47 452.43 451 453.28 53 481.27 53 530.1 71 655.52 67 676.55 142 715.49 63 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 766.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OP(=O)(OCCN)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCCCCCCCC INCHI: InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h17-18,20-21,24,26,30,32,41H,3-16,19,22-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b18-17-,21-20-,26-24-,32-30- INCHIKEY: InChIKey=JLKIGFTWXXRPMT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H78NO8P RETENTIONTIME: 24.07 IONMODE: Negative Links: MassBank UT002832; Comment: PrecursorMz=766.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 29 231.26 1 233.13 9 255.19 318 256.18 15 257.12 1 281.16 11 282.09 2 287.17 38 288.04 12 303.06 2 305.16 27 306.08 2 313.15 7 314.14 1 331.1 999 332.1 102 391.16 2 434.14 6 452.02 147 452.93 13 453.56 6 465.22 1 467.14 1 478.14 5 501.82 1 509.83 7 511.01 2 527.42 2 528.08 10 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 764.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OP(=O)(OCCN)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC INCHI: InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,24,26,30,32,41H,3-10,12,14-16,19,22-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b13-11-,18-17-,21-20-,26-24-,32-30- INCHIKEY: InChIKey=JLKIGFTWXXRPMT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H76NO8P RETENTIONTIME: 19.59 IONMODE: Negative Links: MassBank UT002833; CAS 202647-85-6; Comment: PrecursorMz=764.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 50 227.06 1 231.13 6 238.96 2 243.08 1 244.76 1 251.2 2 255.1 220 256.29 17 259.08 16 281.11 80 282.09 1 283.2 3 284.29 10 285.12 30 286.13 7 301.02 1 303.03 179 304.08 10 305.4 2 306.27 2 327.22 15 329.1 425 330.1 51 375.16 2 378.05 1 391.03 2 434.05 4 435.08 1 436.08 62 437.31 4 450.13 3 452.07 92 453.12 15 460.16 3 465.25 2 478.22 60 482.27 4 500.08 10 500.69 1 508.07 1 509.09 2 525.94 16 660.22 2 690.11 999 690.85 7 705.03 12 713.15 1 713.91 2 726.24 1 734.06 1 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 762.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OP(=O)(OCCN)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,41H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30- INCHIKEY: InChIKey=JLKIGFTWXXRPMT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H74NO8P RETENTIONTIME: 17.7 IONMODE: Negative Links: MassBank UT002834; CAS 202647-79-8; Comment: PrecursorMz=762.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 225.17 1 229.16 16 230.05 9 236.75 2 241.25 3 249 6 255.04 670 256.13 47 283.08 590 284.16 33 327.06 999 328.04 59 434.07 24 435.09 6 452.1 491 453.07 34 506 38 506.95 7 524 16 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 714.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC=CCCC(=O)OC(COP(OCCN)(O)=O)COC(=O)CCC=CCCCCCCCCCCC)CCCC INCHI: InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h25-28,37H,3-24,29-36,40H2,1-2H3,(H,43,44)/b27-25-,28-26- INCHIKEY: InChIKey=JLKIGFTWXXRPMT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C39H74NO8P RETENTIONTIME: 18.64 IONMODE: Negative Links: MassBank UT002835; Comment: PrecursorMz=714.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 253.02 999 254.03 178 281.22 842 282.26 39 403.13 11 450.05 206 478.15 113 550.97 20 551.9 9 552.66 57 610.67 10 623.77 25 624.82 59 626.03 46 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 736.49 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(CCC=CCCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C41H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,27-30,39H,3-12,14,16-17,20-21,23,25-26,31-38,42H2,1-2H3,(H,45,46)/b15-13-,19-18-,24-22-,29-27-,30-28- INCHIKEY: InChIKey=JLKIGFTWXXRPMT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H72NO8P RETENTIONTIME: 12.73 IONMODE: Negative Links: MassBank UT002836; Comment: PrecursorMz=736.49, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 253.01 461 254.26 79 259.26 80 264.7 8 274.98 23 281.04 42 303.09 999 304.05 141 432.13 33 450.03 200 450.69 36 500.23 17 552.37 11 553.95 15 651.55 12 662.37 24 690.24 13 736.34 18 NAME: Phosphatidylethanolamine 16 PRECURSORMZ: 760.49 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CCN)P(O)(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COC(CCC=CCCCCCCCCCCC)=O INCHI: InChI=1S/C43H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,29-32,41H,3-4,6,8-10,12,14-16,19,22-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-,21-20-,26-24-,31-29-,32-30- INCHIKEY: InChIKey=JLKIGFTWXXRPMT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H72NO8P RETENTIONTIME: 11.87 IONMODE: Negative Links: MassBank UT002837; Comment: PrecursorMz=760.49, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 253 619 254.2 43 276.83 47 283.07 840 284.19 59 297.22 37 326.85 999 328.11 169 450.13 77 524.14 52 675.49 50 741.55 37 NAME: Phosphatidylethanolamine 17 PRECURSORMZ: 730.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCC)CCC(OCC(OC(CCC=CCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C40H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,38H,3-26,28,30-37,41H2,1-2H3,(H,44,45)/b29-27- INCHIKEY: InChIKey=JLKIGFTWXXRPMT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C40H78NO8P RETENTIONTIME: 30.94 IONMODE: Negative Links: MassBank UT002838; Comment: PrecursorMz=730.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 256.06 11 269.13 236 269.96 43 281.12 999 282.18 147 283.38 91 446.03 9 448.35 6 460.05 26 461.33 6 464.35 30 465.33 85 466.19 111 467.28 21 478.05 38 493.2 10 604.44 7 714.77 7 731.36 15 NAME: Phosphatidylethanolamine 17 PRECURSORMZ: 752.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OP(=O)(OCCN)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC INCHI: InChI=1S/C42H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,29,31,40H,3-12,14,16-18,21-22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/b15-13-,20-19-,25-23-,31-29- INCHIKEY: InChIKey=JLKIGFTWXXRPMT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H76NO8P RETENTIONTIME: 22.91 IONMODE: Negative Links: MassBank UT002839; Comment: PrecursorMz=752.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 259.15 32 260.06 22 269.08 352 270 11 285.31 8 299.19 19 303.06 999 304.11 176 328.31 34 332.08 22 392.05 7 420.18 8 437.97 12 446.66 11 448.32 17 464.54 29 466.08 259 467.12 34 500.06 31 694.44 6 NAME: Phosphatidylethanolamine 17 PRECURSORMZ: 776.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COP(OCCN)(O)=O)COC(CCCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C44H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25,27,31,33,42H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-30,32,34-41,45H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,22-21-,27-25-,33-31- INCHIKEY: InChIKey=JLKIGFTWXXRPMT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H76NO8P RETENTIONTIME: 21.06 IONMODE: Negative Links: MassBank UT002840; Comment: PrecursorMz=776.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 31 230.27 18 255.21 17 269.11 486 270.08 157 283.12 621 284.12 186 285.19 4 309.14 11 327.1 999 328.15 309 329.23 29 330.48 14 331.23 57 332.15 29 403.19 11 437.07 6 442.2 20 446.14 47 447.31 57 448.3 30 460.24 30 461.32 30 464.28 245 465.3 455 466.16 260 467.08 30 506.95 17 685.98 16 695.22 11 704.73 5 716.38 5 NAME: Phosphatidylethanolamine 17 PRECURSORMZ: 750.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CCN)P(O)(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)COC(CCC=CCCCCCCCCCCCC)=O INCHI: InChI=1S/C42H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,28-31,40H,3-12,14,16-18,21-22,24,26-27,32-39,43H2,1-2H3,(H,46,47)/b15-13-,20-19-,25-23-,30-28-,31-29- INCHIKEY: InChIKey=GXPIUNZCALHVBA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H74NO8P RETENTIONTIME: 15.5 IONMODE: Negative Links: MassBank UT002841; Comment: PrecursorMz=750.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 267.09 151 303.1 999 304.23 100 464.21 210 500.21 164 642.5 52 693.21 105 733.28 82 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 718.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCC)CCCC(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(OCCN)(O)=O)=O INCHI: InChI=1S/C39H78NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h37H,3-36,40H2,1-2H3,(H,43,44) INCHIKEY: InChIKey=GXPIUNZCALHVBA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C39H78NO8P RETENTIONTIME: 37.69 IONMODE: Negative Links: MassBank UT002842; CAS 45321-50-4; Comment: PrecursorMz=718.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 213.89 1 255.07 999 256.16 82 274.79 1 283.09 329 284.08 32 419.14 3 419.99 5 434.26 17 451.84 8 452.66 6 461.96 22 462.6 1 471.98 3 480.04 165 481.22 17 635.42 10 636.65 2 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 744.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCC)CCC(OCC(OC(CCC=CCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,39H,3-27,29,31-38,42H2,1-2H3,(H,45,46)/b30-28- INCHIKEY: InChIKey=GXPIUNZCALHVBA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H80NO8P RETENTIONTIME: 35.45 IONMODE: Negative Links: MassBank UT002843; Comment: PrecursorMz=744.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 214.15 2 281.1 999 282.2 55 283.14 350 284.19 20 418.89 1 460.23 8 462.19 12 463.52 1 478 10 478.6 2 480.05 150 481.06 7 481.76 1 680.55 2 701.07 1 724.41 2 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 742.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCC)CCC(OCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,39H,3-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b24-22-,30-28- INCHIKEY: InChIKey=GXPIUNZCALHVBA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H78NO8P RETENTIONTIME: 29.33 IONMODE: Negative Links: MassBank UT002844; Comment: PrecursorMz=742.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 278.99 999 280.16 108 281.16 15 283.07 429 283.94 42 284.59 2 307.54 3 406.09 2 420.95 2 446.87 2 458.08 5 461.73 5 462.36 1 475.92 6 477.05 2 480.2 129 481.44 15 531.97 9 723.82 2 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 770.57 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCCCCCCCCC(OCC(COP(O)(=O)OCCN)OC(=O)CCC=CCC=CCCCCCCCCCCCC)=O INCHI: InChI=1S/C43H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h24,26,30,32,41H,3-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b26-24-,32-30- INCHIKEY: InChIKey=GXPIUNZCALHVBA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H82NO8P RETENTIONTIME: 36.75 IONMODE: Negative Links: MassBank UT002845; Comment: PrecursorMz=770.57, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 283.21 451 284.22 42 289.16 5 307.13 999 308.12 103 309.62 5 416.95 5 461.94 5 480.21 75 481.05 27 485.91 5 503.81 28 688.42 5 694.25 19 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 768.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCCCCCCCCC(OCC(COP(O)(=O)OCCN)OC(=O)CCC=CCC=CCC=CCCCCCCCCC)=O INCHI: InChI=1S/C43H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,30,32,41H,3-18,21-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b20-19-,26-24-,32-30- INCHIKEY: InChIKey=GXPIUNZCALHVBA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H80NO8P RETENTIONTIME: 30.77 IONMODE: Negative Links: MassBank UT002846; Comment: PrecursorMz=768.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 255.22 2 260.76 2 265.22 2 283.14 400 284.15 40 287.13 3 303.07 3 305.07 999 306.09 132 329.21 2 333.3 2 420.9 2 462.21 4 463.14 10 480.09 181 481.02 13 484.18 8 501.94 12 502.97 6 630.83 1 700.16 3 701.56 4 751.52 1 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 766.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCCCCCCCCC(OCC(COP(O)(=O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)=O INCHI: InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,41H,3-12,14,16-18,21-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b15-13-,20-19-,26-24-,32-30- INCHIKEY: InChIKey=GXPIUNZCALHVBA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H78NO8P RETENTIONTIME: 27.77 IONMODE: Negative Links: MassBank UT002847; Comment: PrecursorMz=766.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 259.1 80 260.17 7 283.13 524 284.08 34 285.01 5 301.02 1 303.07 999 304.08 71 320.04 1 331.19 3 453.15 1 462.04 21 480.11 290 481.12 24 482.25 9 500.02 23 501.16 3 588.3 1 705.87 3 715.5 7 716.3 26 738.65 1 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 800.62 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCCCCCCCCCCCCCCCCC)C(=O)OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(OCCN)(O)=O INCHI: InChI=1S/C45H88NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h32,34,43H,3-31,33,35-42,46H2,1-2H3,(H,49,50)/b34-32- INCHIKEY: InChIKey=GXPIUNZCALHVBA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H88NO8P RETENTIONTIME: 45.82 IONMODE: Negative Links: MassBank UT002848; Comment: PrecursorMz=800.62, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 26 239 6 283.16 272 284.23 7 307.46 7 309.17 69 310.04 16 311.3 133 312.45 19 337.13 999 338.11 217 338.71 8 480.17 125 481.12 12 506.46 13 573.59 6 620.52 19 633.82 10 637.82 4 681.06 14 704.63 8 709.79 11 713.18 13 717.78 26 740.4 12 756.09 22 765.94 12 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 796.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP(OCCN)(O)=O)(COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCCCCCCCCCCC INCHI: InChI=1S/C45H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h21-22,26,28,32,34,43H,3-20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b22-21-,28-26-,34-32- INCHIKEY: InChIKey=GXPIUNZCALHVBA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H84NO8P RETENTIONTIME: 38.29 IONMODE: Negative Links: MassBank UT002849; Comment: PrecursorMz=796.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 283.14 148 284.25 16 333.06 999 334.15 187 462.3 12 480.18 145 481.37 18 512.05 12 728.32 22 731.77 24 744.08 7 760.87 7 767.74 9 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 794.57 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP(OCCN)(O)=O)(COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCC=CCCCCCCCC INCHI: InChI=1S/C45H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,32,34,43H,3-16,18,20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b19-17-,22-21-,28-26-,34-32- INCHIKEY: InChIKey=GXPIUNZCALHVBA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H82NO8P RETENTIONTIME: 32.43 IONMODE: Negative Links: MassBank UT002850; Comment: PrecursorMz=794.57, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 27 228.93 1 230.89 2 233.19 2 246.98 3 265.36 1 283.13 425 284.02 29 285.11 1 287.1 37 287.96 2 313.19 5 329.3 2 331.09 999 332.19 136 351.81 1 375.73 1 462.18 10 463.27 2 480.04 167 481.02 25 481.68 1 510.15 10 528 21 528.97 7 706.16 1 720.12 1 730.83 3 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 790.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COP(OCCN)(O)=O)COC(CCCCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C45H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32- INCHIKEY: InChIKey=GXPIUNZCALHVBA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H78NO8P RETENTIONTIME: 25.13 IONMODE: Negative Links: MassBank UT002851; CAS 202647-82-3; Comment: PrecursorMz=790.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 229.02 10 248.8 5 249.43 2 250.23 1 281.41 1 283.11 999 284.19 78 309.19 2 327.03 676 328.14 63 419.06 3 420.15 1 462.13 22 462.93 7 480.09 351 481.23 42 505.91 10 523.13 2 524.02 23 524.77 2 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 742.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(OC(CCC=CCCCCCCCCCCCCC)=O)(COC(CCC=CCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN INCHI: InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,39H,3-26,31-38,42H2,1-2H3,(H,45,46)/b29-27-,30-28- INCHIKEY: InChIKey=GXPIUNZCALHVBA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H78NO8P RETENTIONTIME: 25.78 IONMODE: Negative Links: MassBank UT002852; Comment: PrecursorMz=742.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 213.47 1 253.25 1 281.12 999 282.08 29 309.19 2 417.13 1 417.91 1 460.13 13 478.01 111 479.06 7 505.98 1 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 740.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC(=O)OCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(O)(=O)OCCN)C=CCCCCCCCCCCCCC INCHI: InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,27-30,39H,3-21,23,25-26,31-38,42H2,1-2H3,(H,45,46)/b24-22-,29-27-,30-28- INCHIKEY: InChIKey=GXPIUNZCALHVBA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H76NO8P RETENTIONTIME: 19.87 IONMODE: Negative Links: MassBank UT002853; Comment: PrecursorMz=740.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 41 214.15 1 253.15 4 255.13 39 256.21 19 257 1 259.26 3 260.08 2 260.87 2 279.14 999 280.15 40 281.09 864 282.07 37 285.25 1 301.41 2 303.18 77 304.19 63 305.18 13 307.12 2 387.17 1 401.28 1 404.12 2 436.05 4 452.25 6 453.08 14 454.27 4 458.01 18 458.62 6 460.19 13 461.19 2 462.25 2 476.04 72 477.44 22 478.18 101 479.18 1 501 1 641.95 2 680.09 1 688.12 25 689.56 4 690.29 35 731.65 3 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 770.57 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCCC(=O)OC(COC(CCC=CCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)CCCCCCCCCCCCC INCHI: InChI=1S/C43H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h29-32,41H,3-28,33-40,44H2,1-2H3,(H,47,48)/b31-29-,32-30- INCHIKEY: InChIKey=GXPIUNZCALHVBA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H82NO8P RETENTIONTIME: 32.83 IONMODE: Negative Links: MassBank UT002854; Comment: PrecursorMz=770.57, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 32 261.49 1 281.08 476 282.1 51 283.16 9 284.5 6 288.3 1 305.15 19 306.14 17 306.99 1 309.13 999 310.16 102 417.26 1 419.11 1 445.04 1 460.12 9 463.16 1 478.09 102 479.15 10 480.17 3 481.02 5 482 2 483.73 2 488.06 5 504.27 1 506.11 47 507.16 5 530.68 1 590.65 1 682.91 1 727.11 1 770.64 1 771.72 3 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 764.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CCN)P(O)(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)COC(CCC=CCCCCCCCCCCCCC)=O INCHI: InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,29-32,41H,3-12,14,16-18,21-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b15-13-,20-19-,26-24-,31-29-,32-30- INCHIKEY: InChIKey=JPMIIZHYYWMHDT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H76NO8P RETENTIONTIME: 18.76 IONMODE: Negative Links: MassBank UT002855; Comment: PrecursorMz=764.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 257.46 2 259.19 76 260.19 1 281.07 486 282.1 29 283.01 4 285.03 5 301.25 2 303.02 999 304.15 50 322.66 1 327.27 1 328.84 2 417.1 2 438.74 2 459.95 32 460.59 1 461.22 1 478.06 248 479.16 31 481.8 5 482.93 1 500.06 18 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 762.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CCN)P(O)(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCCC)COC(CCC=CCCCCCCCCCCCCC)=O INCHI: InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,24,26,29-32,41H,3-6,8,10-12,14,16-18,21-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b9-7-,15-13-,20-19-,26-24-,31-29-,32-30- INCHIKEY: InChIKey=JPMIIZHYYWMHDT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H74NO8P RETENTIONTIME: 14.66 IONMODE: Negative Links: MassBank UT002856; Comment: PrecursorMz=762.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 257.19 57 259.19 55 264.91 20 279.35 214 281.12 620 282.11 133 301.02 999 302.92 344 478.02 405 479.08 84 480.32 21 497.66 86 500.41 94 656.74 23 684.88 34 688.12 80 690.45 64 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 788.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(OC(COC(CCC=CCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C45H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31-34,43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32- INCHIKEY: InChIKey=JPMIIZHYYWMHDT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H76NO8P RETENTIONTIME: 16.86 IONMODE: Negative Links: MassBank UT002858; Comment: PrecursorMz=788.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 24 228.89 28 229.51 1 230.8 3 241.06 2 249.1 18 253.15 6 255.23 2 281.11 827 282.29 79 283.13 477 284.26 51 303 3 309.15 7 327.07 999 327.93 84 328.56 2 460.04 25 460.68 2 478.08 524 479.15 58 504.91 4 505.93 23 523.94 49 713.95 11 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 738.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCC=CCCC(=O)OCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(O)(=O)OCCN)CCCCCCCC INCHI: InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21-24,27-30,39H,3-20,25-26,31-38,42H2,1-2H3,(H,45,46)/b23-21-,24-22-,29-27-,30-28- INCHIKEY: InChIKey=JPMIIZHYYWMHDT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H74NO8P RETENTIONTIME: 14.9 IONMODE: Negative Links: MassBank UT002859; Comment: PrecursorMz=738.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 278.53 43 279.15 999 279.87 75 476.18 168 477.07 45 562.34 56 631.13 48 637.01 83 677.37 39 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 762.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CCCC=CCC=CCCC(OCC(COP(OCCN)(O)=O)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)=O INCHI: InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,23-26,29-32,41H,3-12,14,16-18,21-22,27-28,33-40,44H2,1-2H3,(H,47,48)/b15-13-,20-19-,25-23-,26-24-,31-29-,32-30- INCHIKEY: InChIKey=JPMIIZHYYWMHDT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H74NO8P RETENTIONTIME: 13.57 IONMODE: Negative Links: MassBank UT002860; Comment: PrecursorMz=762.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 259.15 181 279.03 417 280.15 23 285.3 36 303.05 999 304.12 406 387.22 33 451.7 29 474.43 46 476.1 291 477.11 26 481.98 62 499.79 133 588.26 23 687.86 121 701.87 128 703.2 20 742.96 74 NAME: Phosphatidylethanolamine 18 PRECURSORMZ: 786.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COP(O)(=O)OCCN)COC(CCC=CCC=CCCCCCCCCCC)=O INCHI: InChI=1S/C45H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25-28,31-34,43H,3-4,6,8-10,12,14-16,18,20,23-24,29-30,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,27-25-,28-26-,33-31-,34-32- INCHIKEY: InChIKey=JPMIIZHYYWMHDT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H74NO8P RETENTIONTIME: 12.17 IONMODE: Negative Links: MassBank UT002861; Comment: PrecursorMz=786.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 259.06 45 279.03 999 279.93 128 283.13 764 284.16 124 303.13 66 304.16 46 327.03 879 328.06 79 434.73 19 459.01 27 476.04 445 477.11 41 500.29 48 501.04 16 524.2 98 525.29 58 660.85 71 666.12 23 688.33 19 700.39 114 702.84 45 725.44 38 NAME: Phosphatidylethanolamine 19 PRECURSORMZ: 804.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCC)CCCCCC(OCC(COP(OCCN)(O)=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)=O INCHI: InChI=1S/C46H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47)42-52-45(48)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,33,35,44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-32,34,36-43,47H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,23-22-,29-27-,35-33- INCHIKEY: InChIKey=JPMIIZHYYWMHDT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H80NO8P RETENTIONTIME: 29.46 IONMODE: Negative Links: MassBank UT002862; Comment: PrecursorMz=804.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 255.05 60 283.21 415 284.09 107 297.21 799 298.17 78 327.24 722 327.98 197 329.21 66 331.22 14 357.22 226 464.3 70 476.5 103 494.33 732 512.85 19 524.98 71 680.7 37 717.34 37 729.27 229 730.22 999 803.92 45 NAME: Phosphatidylethanolamine 19 PRECURSORMZ: 802.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCCCCCCCCCCCCCC)C(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C46H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47)42-52-45(48)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,32-35,44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-31,36-43,47H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,23-22-,29-27-,34-32-,35-33- INCHIKEY: InChIKey=JPMIIZHYYWMHDT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H78NO8P RETENTIONTIME: 19.76 IONMODE: Negative Links: MassBank UT002863; Comment: PrecursorMz=802.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 32 255.16 17 281.47 32 283.14 262 284.23 73 295.14 999 296.22 152 297.27 15 309.24 68 310.98 19 327.16 900 328.06 111 418.82 15 474.43 30 492.08 554 493.04 128 493.7 10 505.64 36 506.92 20 515.19 10 519.41 19 524.15 16 525.17 24 544.04 13 589.17 15 659.96 12 689.44 9 701.01 37 714.91 17 715.87 33 721.22 32 742.15 656 766.41 16 NAME: Phosphatidylethanolamine 20 PRECURSORMZ: 812.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(OC(COC(=O)CCC=CCC=CCC=CCCCCCCCCC)COP(O)(=O)OCCN)=O)CC=CCC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C47H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,27-30,33-36,45H,3-4,6,8-10,12,14-16,18,21,25-26,31-32,37-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- INCHIKEY: InChIKey=JPMIIZHYYWMHDT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H76NO8P RETENTIONTIME: 13.31 IONMODE: Negative Links: MassBank UT002864; Comment: PrecursorMz=812.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 26 230.05 58 249.27 35 275.08 27 283.21 461 284.34 77 303.75 77 305.14 999 306.22 154 327.16 858 328.17 164 441.05 37 473.86 58 502.06 493 502.99 75 524.14 67 554.78 89 613.85 22 635.61 141 728.62 19 730.14 61 737.4 66 738.3 111 739.06 83 753.69 58 769.68 38 793.32 58 NAME: Phosphatidylethanolamine 20 PRECURSORMZ: 810.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCC=CCCCCCC)=CCC=CCCC(OCC(OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)COP(O)(=O)OCCN)=O INCHI: InChI=1S/C47H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27-30,33-36,45H,3-4,6,8-10,12,15,18,21,25-26,31-32,37-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,16-14-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- INCHIKEY: InChIKey=JPMIIZHYYWMHDT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H74NO8P RETENTIONTIME: 10.86 IONMODE: Negative Links: MassBank UT002865; Comment: PrecursorMz=810.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 259.26 69 283.07 202 303.09 999 304.21 95 327.08 453 328.21 115 376.22 22 419.1 38 500.03 287 506.16 44 524.08 211 525.13 22 634.64 72 708.64 47 723.07 195 724.18 53 757.75 67 760.07 173 760.77 20 809.96 22 NAME: Phosphatidylethanolamine 22 PRECURSORMZ: 800.62 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC)CCCC=CCCC(=O)OC(COC(CCCCCCCCCCCCCCCCCCCCC)=O)COP(OCCN)(O)=O INCHI: InChI=1S/C45H88NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h32,34,43H,3-31,33,35-42,46H2,1-2H3,(H,49,50)/b34-32- INCHIKEY: InChIKey=JPMIIZHYYWMHDT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H88NO8P RETENTIONTIME: 46.83 IONMODE: Negative Links: MassBank UT002866; Comment: PrecursorMz=800.62, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 281.11 999 282.32 121 283.45 6 309.17 17 311.29 4 337.11 43 339.25 410 340.22 77 444.11 20 460.04 22 471.28 5 478.03 8 536.12 180 536.84 34 537.55 6 620.68 7 713.1 33 714.19 7 717.17 17 718.45 10 743.23 13 744.03 8 NAME: Phosphatidylethanolamine 22 PRECURSORMZ: 814.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(OC(COC(CCC=CCC=CCC=CCC=CCCCCCCCC)=O)COP(O)(=O)OCCN)=O)CC=CCC=CCC=CCC=CCCCCCC INCHI: InChI=1S/C47H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h14,16-17,19-20,22-24,27-30,33-36,45H,3-13,15,18,21,25-26,31-32,37-44,48H2,1-2H3,(H,51,52)/b16-14-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- INCHIKEY: InChIKey=JPMIIZHYYWMHDT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H78NO8P RETENTIONTIME: 16.14 IONMODE: Negative Links: MassBank UT002867; Comment: PrecursorMz=814.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 259.33 84 285.14 17 295.1 42 303.11 999 304.26 50 331.12 788 332.34 47 499.99 107 505.84 20 527.52 72 528.22 108 528.97 59 652.87 61 740.07 412 754.81 27 755.43 25 NAME: Phosphatidylethanolamine 22 PRECURSORMZ: 838.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(C(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)C(COP(OCCN)(O)=O)COC(CCC=CCC=CCC=CCC=CCCCCCCCC)=O INCHI: InChI=1S/C49H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,23-26,29-32,35-38,47H,3-5,7,9-11,13,15-16,21-22,27-28,33-34,39-46,50H2,1-2H3,(H,53,54)/b8-6-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- INCHIKEY: InChIKey=JPMIIZHYYWMHDT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C49H78NO8P RETENTIONTIME: 14.56 IONMODE: Negative Links: MassBank UT002868; Comment: PrecursorMz=838.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 29 248.78 14 265.27 15 278.93 14 283.13 698 284.01 4 287.32 46 301.3 24 303.25 42 309.14 9 313.6 18 327.06 999 328.15 119 330.47 32 331.12 939 332.03 121 354.97 30 437.36 9 466.79 8 510.2 14 523.98 114 528.03 487 528.94 85 553 12 629.35 12 686.52 10 730.87 16 736.58 9 751.54 12 764.06 560 NAME: Phosphatidylethanolamine 22 PRECURSORMZ: 836.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(C(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)C(COP(OCCN)(O)=O)COC(CCC=CCC=CCC=CCC=CCC=CCCCCC)=O INCHI: InChI=1S/C49H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,29-32,35-38,47H,3-5,7,9-10,15-16,21-22,27-28,33-34,39-46,50H2,1-2H3,(H,53,54)/b8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- INCHIKEY: InChIKey=JPMIIZHYYWMHDT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C49H76NO8P RETENTIONTIME: 11.31 IONMODE: Negative Links: MassBank UT002869; CAS 87879-48-9; Comment: PrecursorMz=836.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 283.2 328 284.08 100 285.08 50 286.24 96 327.22 504 328.01 111 329.12 422 330.09 188 508.26 27 524.04 67 525.33 97 526.13 381 527.09 191 760.2 42 761.53 265 762.23 999 776.57 165 793.18 37 836.63 38 NAME: Phosphatidylethanolamine 22 PRECURSORMZ: 834.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(C(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)C(COP(OCCN)(O)=O)COC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O INCHI: InChI=1S/C49H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,47H,3-4,9-10,15-16,21-22,27-28,33-34,39-46,50H2,1-2H3,(H,53,54)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- INCHIKEY: InChIKey=DMSMPAJRVJJAGA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C49H74NO8P RETENTIONTIME: 9.65 IONMODE: Negative Links: MassBank UT002870; CAS 87879-53-6; Comment: PrecursorMz=834.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 283.18 440 284.16 25 309.2 21 327.02 999 327.95 138 419 16 437.17 12 450.08 9 463.88 7 479.96 30 506.13 20 524.23 695 525.22 55 746.88 99 747.6 8 760.2 26 790 25 NAME: Phosphatidylethanolamine 22 PRECURSORMZ: 862.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(COC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCCCC)=O)OP(O)(=O)OCCN INCHI: InChI=1S/C51H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-51(54)60-49(48-59-61(55,56)58-46-45-52)47-57-50(53)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h6,8-9,11-12,14-15,17-18,20-21,23,25-28,31-34,37-40,49H,3-5,7,10,13,16,19,22,24,29-30,35-36,41-48,52H2,1-2H3,(H,55,56)/b8-6-,11-9-,14-12-,17-15-,20-18-,23-21-,27-25-,28-26-,33-31-,34-32-,39-37-,40-38- INCHIKEY: InChIKey=DMSMPAJRVJJAGA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C51H78NO8P RETENTIONTIME: 12.81 IONMODE: Negative Links: MassBank UT002871; Comment: PrecursorMz=862.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 267.86 73 283.22 380 311.07 221 312.13 44 327.23 981 328.23 48 355.05 999 356.2 112 506.91 37 552.06 713 553.15 300 685.78 66 697.76 34 788.21 647 825.27 27 NAME: Phosphatidylethanolamine 24 PRECURSORMZ: 866.57 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C=CCC=CCCC(=O)OCC(COP(O)(=O)OCCN)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)C=CCC=CCCCCCCCCCC INCHI: InChI=1S/C51H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-50(53)57-47-49(48-59-61(55,56)58-46-45-52)60-51(54)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-21,23,25-28,31-34,37-40,49H,3-5,7,9-11,13,15-17,19,22,24,29-30,35-36,41-48,52H2,1-2H3,(H,55,56)/b8-6-,14-12-,20-18-,23-21-,27-26-,28-25-,33-31-,34-32-,39-37-,40-38- INCHIKEY: InChIKey=DMSMPAJRVJJAGA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C51H82NO8P RETENTIONTIME: 19.76 IONMODE: Negative Links: MassBank UT002872; Comment: PrecursorMz=866.57, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 255.24 87 283.03 296 283.64 24 327.08 680 328.25 8 359.22 999 400.88 8 495.16 55 524.09 34 556.14 646 790.82 13 792.18 356 806.36 23 807.03 22 NAME: Phosphatidylethanolamine alkenyl 16 PRECURSORMZ: 730.58 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCC(=O)OC(COP(O)(=O)OCCN)COC=CCCCCCCCCCCCCCC)CCCCCC INCHI: InChI=1S/C41H82NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h33,36,40H,3-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b36-33+ INCHIKEY: InChIKey=DMSMPAJRVJJAGA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H82NO7P RETENTIONTIME: 45.75 IONMODE: Negative Links: MassBank UT002873; CAS 134490-43-0; Comment: PrecursorMz=730.58, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 24 238.98 9 281.22 2 283.23 23 311.1 999 312.21 138 374.49 3 375.14 3 380.89 4 418.08 22 419.01 5 436.18 175 437.34 14 438.33 7 445.96 4 450.46 1 461.14 6 464.22 8 467.4 2 492.52 3 632.6 5 648.22 12 684.37 2 694.32 8 730.83 4 NAME: Phosphatidylethanolamine alkenyl 16 PRECURSORMZ: 726.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=COCC(OC(CCC=CCC=CCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)CCCCCCCCCCCCCC INCHI: InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h22,24,28,30,33,36,40H,3-21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b24-22-,30-28-,36-33+ INCHIKEY: InChIKey=DMSMPAJRVJJAGA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H78NO7P RETENTIONTIME: 31.27 IONMODE: Negative Links: MassBank UT002874; Comment: PrecursorMz=726.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 24 254.77 1 279.21 3 281.1 410 282.02 53 300.27 5 307.14 999 308.23 141 309.18 23 374.95 1 401.07 2 418.28 47 419.22 7 435.35 11 436.04 130 437.17 37 444.21 13 453.12 4 462.09 69 463.18 6 465.04 3 469.07 1 520.41 2 644.13 1 711.79 2 NAME: Phosphatidylethanolamine alkenyl 16 PRECURSORMZ: 724.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC)=CCC=CCC=CCCC(OC(COP(O)(=O)OCCN)COC=CCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h19-20,22,24,28,30,33,36,40H,3-18,21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b20-19-,24-22-,30-28-,36-33+ INCHIKEY: InChIKey=DMSMPAJRVJJAGA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H76NO7P RETENTIONTIME: 25.65 IONMODE: Negative Links: MassBank UT002875; Comment: PrecursorMz=724.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 256.18 2 279.13 2 281.26 12 282.19 2 303.11 20 305.05 999 306.19 117 354.84 3 418.19 17 418.94 10 421.25 5 426.39 5 436.11 181 437.18 28 459.98 10 487.97 2 651.85 7 NAME: Phosphatidylethanolamine alkenyl 16 PRECURSORMZ: 722.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COP(O)(=O)OCCN)COC=CCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C41H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h13,15,19-20,22,24,28,30,33,36,40H,3-12,14,16-18,21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b15-13-,20-19-,24-22-,30-28-,36-33+ INCHIKEY: InChIKey=DMSMPAJRVJJAGA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H74NO7P RETENTIONTIME: 22.55 IONMODE: Negative Links: MassBank UT002876; Comment: PrecursorMz=722.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 28 205.43 1 218.96 1 230.97 1 239.35 1 255.16 9 256.24 7 259.01 78 260.19 2 267.19 2 283.17 1 285.11 4 301.44 1 303.09 999 304.08 26 375.06 4 391.23 1 392.3 2 409.3 1 418.11 44 419.15 2 436.09 361 437.21 13 465.31 2 466.37 2 482.24 2 482.95 1 484.93 1 525.1 1 NAME: Phosphatidylethanolamine alkenyl 16 PRECURSORMZ: 720.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=COCC(OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O)COP(O)(=O)OCCN)CCCCCCCCCCCCCC INCHI: InChI=1S/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,22,24,28,30,33,36,40H,3-6,8,10-12,14,16-18,21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b9-7-,15-13-,20-19-,24-22-,30-28-,36-33+ INCHIKEY: InChIKey=DMSMPAJRVJJAGA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H72NO7P RETENTIONTIME: 18.14 IONMODE: Negative Links: MassBank UT002877; Comment: PrecursorMz=720.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 256.96 61 281.25 11 283.26 31 301.07 999 302.1 102 302.99 96 304.13 19 417.42 42 418.03 81 427.98 56 434.23 52 436.2 423 436.95 31 464.56 21 479.9 13 575.92 19 631.38 45 638.05 77 700.53 23 NAME: Phosphatidylethanolamine alkenyl 16 PRECURSORMZ: 750.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCCCCCCCC INCHI: InChI=1S/C43H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h17,19,21-22,24,26,30,32,35,38,42H,3-16,18,20,23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b19-17-,22-21-,26-24-,32-30-,38-35+ INCHIKEY: InChIKey=DMSMPAJRVJJAGA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H78NO7P RETENTIONTIME: 27.42 IONMODE: Negative Links: MassBank UT002879; Comment: PrecursorMz=750.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 30 233.16 5 234.93 1 239.16 2 240.13 1 245.11 1 253.14 1 283.03 1 287.22 41 303.38 1 305.24 17 306.24 2 313.1 3 314.48 1 315.2 1 329.11 7 331.15 999 332.05 95 332.68 1 375.15 6 418.16 35 419.31 2 436.09 242 436.98 20 437.68 1 443.87 1 445.79 3 462.19 3 463.14 2 510.24 1 645.65 1 NAME: Phosphatidylethanolamine alkenyl 16 PRECURSORMZ: 746.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C43H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24,26,30,32,35,38,42H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b7-5-,13-11-,19-17-,22-21-,26-24-,32-30-,38-35+ INCHIKEY: InChIKey=DMSMPAJRVJJAGA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H74NO7P RETENTIONTIME: 20.61 IONMODE: Negative Links: MassBank UT002880; CAS 139406-72-7; Comment: PrecursorMz=746.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 29 215.26 3 226.83 1 229.07 28 239.13 8 249.08 9 255.12 66 266.97 2 281.12 131 283.11 535 283.99 54 285.09 3 291.24 5 292.31 1 309 4 325.23 2 327.02 999 328.12 60 375.08 9 391.13 9 417.1 7 418.22 103 419.34 12 436.12 765 437.07 56 465.04 7 483.27 14 491.06 1 491.77 1 509.07 3 NAME: Phosphatidylethanolamine alkenyl 17 PRECURSORMZ: 736.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC INCHI: InChI=1S/C42H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43)39-47-37-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,29,31,34,37,41H,3-12,14,16-18,21-22,24,26-28,30,32-33,35-36,38-40,43H2,1-2H3,(H,45,46)/b15-13-,20-19-,25-23-,31-29-,37-34+ INCHIKEY: InChIKey=DMSMPAJRVJJAGA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H76NO7P RETENTIONTIME: 26.77 IONMODE: Negative Links: MassBank UT002881; Comment: PrecursorMz=736.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 253.3 11 259.03 129 285.16 14 303.14 999 304.08 187 389.06 34 426 27 432.09 100 450.08 416 451.19 61 508.28 6 560.22 15 652.99 12 692.55 27 704.37 23 716.71 33 NAME: Phosphatidylethanolamine alkenyl 17 PRECURSORMZ: 764.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCCC)OC(CCC=CCC=CCC=CCC=CCCCCCCCC)=O INCHI: InChI=1S/C44H80NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45)41-49-39-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h17,19,21-22,25,27,31,33,36,39,43H,3-16,18,20,23-24,26,28-30,32,34-35,37-38,40-42,45H2,1-2H3,(H,47,48)/b19-17-,22-21-,27-25-,33-31-,39-36+ INCHIKEY: InChIKey=DMSMPAJRVJJAGA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H80NO7P RETENTIONTIME: 31.6 IONMODE: Negative Links: MassBank UT002882; Comment: PrecursorMz=764.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 252.96 14 281.38 3 287.23 15 288.06 13 311.23 8 331.14 999 332.23 175 432.15 41 433.24 5 450.16 217 451.1 21 677.03 5 732.92 4 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 702.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(OCC(OC(CCCCCCCCCCCCCCC)=O)COC=CCCCCCCCCCCCCCCCC)(O)=O INCHI: InChI=1S/C39H78NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40)47-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h31,34,38H,3-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b34-31+ INCHIKEY: InChIKey=DMSMPAJRVJJAGA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C39H78NO7P RETENTIONTIME: 41.84 IONMODE: Negative Links: MassBank UT002883; CAS 134331-98-9; Comment: PrecursorMz=702.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 235.3 2 255.08 999 256.03 38 267.13 2 274.45 1 281.11 2 283.12 16 284.22 2 314.18 1 392.26 1 403.39 1 404.52 2 418.25 1 418.88 1 419.49 1 420.26 4 436.33 1 437.33 2 446.24 54 464.12 231 465.25 19 620.71 1 642.15 1 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 728.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC=COCC(OC(CCC=CCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)CCCCCCCCCCCCC INCHI: InChI=1S/C41H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33,36,40H,3-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b30-28-,36-33+ INCHIKEY: InChIKey=DMSMPAJRVJJAGA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H80NO7P RETENTIONTIME: 39.64 IONMODE: Negative Links: MassBank UT002884; Comment: PrecursorMz=728.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 267.05 1 281.12 999 282.17 47 309.33 8 403.17 5 437.51 1 446.21 35 447.18 3 460.08 2 464.1 215 465.22 13 496.11 1 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 726.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC=COCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(O)(=O)OCCN)CCCCCCCCCCCCC INCHI: InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,33,36,40H,3-21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b24-22-,30-28-,36-33+ INCHIKEY: InChIKey=HDHLIWCXDDZUFH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H78NO7P RETENTIONTIME: 32.89 IONMODE: Negative Links: MassBank UT002885; Comment: PrecursorMz=726.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 21 261.02 1 279.04 999 280.12 115 281.07 60 282.03 4 283.26 4 307.17 69 308.21 14 309.27 2 362.84 4 371.01 3 403.39 5 419.13 3 435.96 7 444.1 3 445.49 6 446.19 31 458.05 6 462.22 18 464.19 182 465.07 21 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 758.61 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCC(OC(COC=CCCCCCCCCCCCCCCCC)COP(OCCN)(O)=O)=O)CCCCCCCCC INCHI: InChI=1S/C43H86NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h35,38,42H,3-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b38-35+ INCHIKEY: InChIKey=HDHLIWCXDDZUFH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H86NO7P RETENTIONTIME: 50.42 IONMODE: Negative Links: MassBank UT002886; CAS 134533-80-5; Comment: PrecursorMz=758.61, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 255.37 2 268.18 2 311.18 999 312.23 181 339.28 43 340.36 3 403.08 2 404.24 2 421.51 1 436.21 6 446.25 14 447.42 6 464.16 202 465.23 33 502.14 4 594.76 2 675.29 6 697.62 3 740.65 2 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 754.58 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCCCCCCCCCCCC INCHI: InChI=1S/C43H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h24,26,30,32,35,38,42H,3-23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b26-24-,32-30-,38-35+ INCHIKEY: InChIKey=HDHLIWCXDDZUFH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H82NO7P RETENTIONTIME: 40.32 IONMODE: Negative Links: MassBank UT002887; Comment: PrecursorMz=754.58, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 267.27 4 269.2 2 281.13 3 289.1 8 307.14 999 308.18 136 309.24 25 310.11 4 335.28 8 336.4 4 402.96 5 444.07 2 446.26 43 447.23 5 462.22 2 464.16 225 465.26 19 736.26 2 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 752.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCCCCCCCCC INCHI: InChI=1S/C43H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h19,21,24,26,30,32,35,38,42H,3-18,20,22-23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b21-19-,26-24-,32-30-,38-35+ INCHIKEY: InChIKey=HDHLIWCXDDZUFH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H80NO7P RETENTIONTIME: 34.6 IONMODE: Negative Links: MassBank UT002888; Comment: PrecursorMz=752.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 21 258.06 1 261.13 7 262.02 1 266.82 1 284.27 1 287.24 3 288.3 2 289.25 2 303.25 8 305.08 999 306.24 129 307.28 2 403.11 2 437.37 1 446.2 31 447.21 4 464.09 255 465.27 26 466.49 3 484.04 3 578.45 1 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 750.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC INCHI: InChI=1S/C43H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,24,26,30,32,35,38,42H,3-12,14,16-18,20,22-23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b15-13-,21-19-,26-24-,32-30-,38-35+ INCHIKEY: InChIKey=HDHLIWCXDDZUFH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H78NO7P RETENTIONTIME: 30.94 IONMODE: Negative Links: MassBank UT002889; Comment: PrecursorMz=750.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 25 216.89 1 259.07 70 259.84 5 260.44 3 267.38 2 282.96 3 284.49 8 285.28 3 286.23 1 287.29 1 301.17 4 303.04 999 304.05 73 304.66 2 331.2 1 404.04 1 436.27 1 439.15 2 445.53 1 446.16 54 447.21 4 464.21 389 465.36 34 482.15 3 595.9 1 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 748.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCC INCHI: InChI=1S/C43H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h7,9,13,15,19,21,24,26,30,32,35,38,42H,3-6,8,10-12,14,16-18,20,22-23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b9-7-,15-13-,21-19-,26-24-,32-30-,38-35+ INCHIKEY: InChIKey=HDHLIWCXDDZUFH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H76NO7P RETENTIONTIME: 25.98 IONMODE: Negative Links: MassBank UT002890; Comment: PrecursorMz=748.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 257.09 147 258.04 11 264.77 14 283.16 90 284 15 285.37 13 301.04 999 301.91 85 303.01 68 329.03 20 416.5 21 419.23 7 436.27 21 437.07 16 446.18 61 464.24 382 465.3 79 482.37 32 655.85 8 711.19 14 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 784.62 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCC)CCCCC=COCC(COP(OCCN)(O)=O)OC(CCC=CCCCCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C45H88NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h32,34,37,40,44H,3-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b34-32-,40-37+ INCHIKEY: InChIKey=HDHLIWCXDDZUFH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H88NO7P RETENTIONTIME: 46.93 IONMODE: Negative Links: MassBank UT002891; Comment: PrecursorMz=784.62, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 28 255.07 9 267.6 6 311.29 3 337.16 999 338.28 201 339.41 9 351.06 10 365.11 320 366.28 57 368.74 3 403.05 6 404.36 6 417.29 7 419.01 5 436.06 39 437.39 8 446.24 31 447.57 2 462.69 8 464.21 139 465.24 28 503.31 2 619.57 5 629.21 7 631.94 4 697.96 3 702.27 23 751.69 2 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 780.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCC)CCCCC=COCC(COP(OCCN)(O)=O)OC(CCC=CCC=CCC=CCCCCCCCCCCC)=O INCHI: InChI=1S/C45H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h22-23,26,28,32,34,37,40,44H,3-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b23-22-,28-26-,34-32-,40-37+ INCHIKEY: InChIKey=HDHLIWCXDDZUFH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H84NO7P RETENTIONTIME: 40.92 IONMODE: Negative Links: MassBank UT002892; Comment: PrecursorMz=780.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 331.13 24 333.15 999 334.16 114 335.33 22 337.37 11 446.04 21 464.2 130 465.35 9 466.14 16 476.2 10 492.32 4 492.98 5 660.3 12 715.45 6 752.81 7 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 778.58 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCC)CCCCC=COCC(COP(OCCN)(O)=O)OC(CCC=CCC=CCC=CCC=CCCCCCCCC)=O INCHI: InChI=1S/C45H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19,22-23,26,28,32,34,37,40,44H,3-16,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b19-17-,23-22-,28-26-,34-32-,40-37+ INCHIKEY: InChIKey=HDHLIWCXDDZUFH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H82NO7P RETENTIONTIME: 36.09 IONMODE: Negative Links: MassBank UT002893; Comment: PrecursorMz=778.58, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 26 232.94 3 245.18 1 246.95 1 259.31 1 267.28 4 268.23 1 275.26 1 287.08 35 287.69 1 288.3 2 293.34 1 295.21 1 311.21 1 313.32 2 328.92 1 329.52 2 331.15 999 332.24 94 367.38 1 403 5 446.16 41 447.26 6 448.45 1 464.13 278 465.07 32 509.92 1 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 774.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCC)CCCCC=COCC(COP(OCCN)(O)=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O INCHI: InChI=1S/C45H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,37,40,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32-,40-37+ INCHIKEY: InChIKey=HDHLIWCXDDZUFH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H78NO7P RETENTIONTIME: 28.74 IONMODE: Negative Links: MassBank UT002894; CAS 139367-62-7; Comment: PrecursorMz=774.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 229.12 21 249.06 18 281.23 9 281.87 2 283.11 517 284.05 54 292.13 1 309.02 2 327.05 988 328.23 107 403.29 3 404.25 1 405.08 2 446.12 143 447.13 15 464.15 999 465.25 111 492.96 3 506.19 2 687.2 4 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 806.61 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCCC)C=COCC(OC(=O)CCC=CCC=CCC=CCC=CCCCCCCCCCC)COP(OCCN)(O)=O INCHI: InChI=1S/C47H86NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h21-22,24-25,28,30,34,36,39,42,46H,3-20,23,26-27,29,31-33,35,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b22-21-,25-24-,30-28-,36-34-,42-39+ INCHIKEY: InChIKey=HDHLIWCXDDZUFH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H86NO7P RETENTIONTIME: 41.88 IONMODE: Negative Links: MassBank UT002895; Comment: PrecursorMz=806.61, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 21 305.27 9 315.51 22 340.89 9 357.16 4 359.15 999 360.25 327 402.89 16 409.35 7 446.16 17 464.26 213 465.12 69 501.04 6 538.47 3 665.35 6 674.83 2 724.25 4 732.19 129 745.54 14 762.66 12 788.98 6 805.71 13 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 804.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCCC)C=COCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCCCC)COP(OCCN)(O)=O INCHI: InChI=1S/C47H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h15,17,21-22,24-25,28,30,34,36,39,42,46H,3-14,16,18-20,23,26-27,29,31-33,35,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b17-15-,22-21-,25-24-,30-28-,36-34-,42-39+ INCHIKEY: InChIKey=HDHLIWCXDDZUFH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H84NO7P RETENTIONTIME: 38 IONMODE: Negative Links: MassBank UT002896; Comment: PrecursorMz=804.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 34 229.47 9 256.07 13 259.3 7 273.01 16 279.3 3 282.84 25 284.22 62 285.2 7 310.44 14 313.25 102 314.2 13 327.08 102 328.19 58 357.07 999 358.12 159 404.24 5 432.98 8 446.24 82 447.32 10 464.13 297 465.12 59 475.1 7 492.29 70 493.27 73 494.23 42 517.93 4 519.35 8 649.22 16 702.6 18 703.43 15 713.88 8 728.15 8 730.16 8 771.92 7 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 802.57 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCCC)C=COCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCCCC)COP(OCCN)(O)=O INCHI: InChI=1S/C47H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h9,11,15,17,21-22,24-25,28,30,34,36,39,42,46H,3-8,10,12-14,16,18-20,23,26-27,29,31-33,35,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b11-9-,17-15-,22-21-,25-24-,30-28-,36-34-,42-39+ INCHIKEY: InChIKey=HDHLIWCXDDZUFH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H82NO7P RETENTIONTIME: 33.12 IONMODE: Negative Links: MassBank UT002897; Comment: PrecursorMz=802.57, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 28 257.22 9 276.86 6 292.97 9 311.1 77 312.45 13 337.13 6 355.04 999 356.15 178 403.17 14 446.34 52 447.39 21 455.23 6 464.13 541 465.21 74 565.56 6 703.03 5 716.45 8 717.31 8 721.25 14 726.36 5 728.24 14 738.85 4 741.7 33 742.37 12 743.21 3 776.11 4 785.15 6 801.83 9 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 726.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(OP(OCC(COC=CCC=CCCCCCCCCCCCCC)OC(CCC=CCCCCCCCCCCCCC)=O)(O)=O)CN INCHI: InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,33,36,40H,3-26,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b29-27-,30-28-,36-33+ INCHIKEY: InChIKey=HDHLIWCXDDZUFH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H78NO7P RETENTIONTIME: 29.5 IONMODE: Negative Links: MassBank UT002898; Comment: PrecursorMz=726.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 265.13 1 281.16 999 282.19 30 309.23 1 401.25 1 402.39 1 444.16 38 445.08 3 459.62 1 462.13 210 463.07 9 490.37 2 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 754.58 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(OCC(COC=CCC=CCCCCCCCCCCCCC)OC(=O)CCC=CCCCCCCCCCCCCCCC)(O)=O INCHI: InChI=1S/C43H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h29-32,35,38,42H,3-28,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b31-29-,32-30-,38-35+ INCHIKEY: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H82NO7P RETENTIONTIME: 36.35 IONMODE: Negative Links: MassBank UT002899; Comment: PrecursorMz=754.58, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 265.15 1 281.02 14 282.27 1 305.07 1 309.06 999 310.24 85 401.15 2 402.15 1 413.87 1 444.12 37 445.09 4 450.75 1 462.11 162 463.18 14 466.28 1 472.23 2 488.25 2 490.17 3 491.13 1 592.26 1 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 748.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(OCC(OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)COC=CCC=CCCCCCCCCCCCCC)(O)=O INCHI: InChI=1S/C43H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,24,26,29-32,35,38,42H,3-12,14,16-18,20,22-23,25,27-28,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b15-13-,21-19-,26-24-,31-29-,32-30-,38-35+ INCHIKEY: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H76NO7P RETENTIONTIME: 21.63 IONMODE: Negative Links: MassBank UT002900; Comment: PrecursorMz=748.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 217.23 1 230.85 3 232.99 1 259.12 100 260.08 4 265.08 4 266.66 1 267.9 1 281.24 1 283.41 5 285.21 3 300.95 2 303.08 999 304.2 51 401.19 1 444.22 68 445.35 4 462.06 467 463.13 31 485.1 1 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 780.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(OCC(COC=CCC=CCCCCCCCCCCCCC)OC(CCC=CCC=CCCCCCCCCCCCCCC)=O)(O)=O INCHI: InChI=1S/C45H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h26,28,31-34,37,40,44H,3-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b28-26-,33-31-,34-32-,40-37+ INCHIKEY: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H84NO7P RETENTIONTIME: 37 IONMODE: Negative Links: MassBank UT002902; Comment: PrecursorMz=780.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 31 282.71 4 286.67 5 287.46 2 307.36 8 308.14 6 309.22 46 310.2 9 331.1 47 332.09 47 333.25 15 335.12 999 336.03 142 336.68 1 339.48 1 359.34 2 444.03 19 445.01 5 462.19 175 463.25 34 464.35 5 465.34 19 466.3 8 470.88 4 474.25 3 488.14 4 491.09 3 616.15 2 618.5 8 699.04 3 719.94 9 780.96 8 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 776.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(C(COC=CCC=CCCCCCCCCCCCCC)COP(O)(=O)OCCN)C(=O)CCC=CCC=CCC=CCC=CCCCCCCCC INCHI: InChI=1S/C45H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19,22-23,26,28,31-34,37,40,44H,3-16,18,20-21,24-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b19-17-,23-22-,28-26-,33-31-,34-32-,40-37+ INCHIKEY: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H80NO7P RETENTIONTIME: 26.41 IONMODE: Negative Links: MassBank UT002903; Comment: PrecursorMz=776.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 233.16 6 265.04 3 287.16 37 288.22 5 311.21 1 313.12 2 328.2 1 329.07 2 331.13 999 332.21 111 401.04 6 402.2 2 443.63 1 444.24 34 445.19 7 462.06 247 463.1 49 463.9 1 510.03 1 694.42 1 702.61 1 715.68 1 717.3 1 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 772.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CCCC(OC(COC=CCC=CCCCCCCCCCCCCC)COP(O)(=O)OCCN)=O)CC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C45H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,31-34,37,40,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,28-26-,33-31-,34-32-,40-37+ INCHIKEY: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H76NO7P RETENTIONTIME: 19.47 IONMODE: Negative Links: MassBank UT002904; Comment: PrecursorMz=772.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 29 228.95 12 230.06 2 241.21 1 247.31 1 249.16 3 250.17 1 255.39 8 265.11 6 272.77 4 281.16 27 282.46 17 283.14 522 284.3 47 307.37 1 309.17 4 311.28 2 327.07 999 328.1 68 401.03 16 416.99 7 444.19 143 445.11 15 447.99 1 450.76 2 462.1 861 463.17 100 491 3 505.89 1 699.34 2 NAME: Phosphatidylethanolamine alkenyl 18 PRECURSORMZ: 804.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC)CCCC=CCC=COCC(OC(CCC=CCC=CCC=CCC=CCCCCCCCCCC)=O)COP(OCCN)(O)=O INCHI: InChI=1S/C47H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h21-22,24-25,28,30,33-36,39,42,46H,3-20,23,26-27,29,31-32,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b22-21-,25-24-,30-28-,35-33-,36-34-,42-39+ INCHIKEY: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H84NO7P RETENTIONTIME: 32.36 IONMODE: Negative Links: MassBank UT002905; Comment: PrecursorMz=804.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 265.05 3 315.22 41 341.19 12 359.17 999 360.18 232 362.16 8 444.16 47 445.07 16 462.1 213 463.15 48 466.45 5 717.39 11 721.61 4 730.21 161 NAME: Phosphatidylethanolamine alkenyl 19 PRECURSORMZ: 764.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCCCCC)COP(OCCN)(O)=O INCHI: InChI=1S/C44H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45)41-49-39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,25,27,31,33,36,39,43H,3-12,14,16-18,20,22-24,26,28-30,32,34-35,37-38,40-42,45H2,1-2H3,(H,47,48)/b15-13-,21-19-,27-25-,33-31-,39-36+ INCHIKEY: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H80NO7P RETENTIONTIME: 35.33 IONMODE: Negative Links: MassBank UT002906; Comment: PrecursorMz=764.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 251.12 41 259.15 122 281.37 52 303.12 999 304.06 125 335.75 27 449.1 23 460.03 27 461.46 29 478.15 546 690.58 62 NAME: Phosphatidylethanolamine alkenyl 20 PRECURSORMZ: 802.58 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(OCCN)(O)=O)C=CCCCCCCCCCCCCCCCCCC INCHI: InChI=1S/C47H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,34,36,39,42,46H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,24-23-,30-28-,36-34-,42-39+ INCHIKEY: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H82NO7P RETENTIONTIME: 37.36 IONMODE: Negative Links: MassBank UT002907; Comment: PrecursorMz=802.58, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 25 229.15 22 254.97 18 256.28 18 283.17 610 284.14 69 309.04 23 327.03 725 328.05 117 431.04 18 474.29 198 475.07 50 492.21 999 493.17 209 641.16 20 701.31 30 702.45 12 715.48 21 716.48 18 717.98 75 719.13 118 720.13 91 722.45 15 741.36 19 775.33 9 785.4 23 NAME: Phosphatidylethanolamine alkenyl 20 PRECURSORMZ: 800.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(CCN)P(O)(=O)OCC(OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)COC=CCC=CCCCCCCCCCCCCCCC INCHI: InChI=1S/C47H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,33-36,39,42,46H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-32,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,24-23-,30-28-,35-33-,36-34-,42-39+ INCHIKEY: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H80NO7P RETENTIONTIME: 26.48 IONMODE: Negative Links: MassBank UT002908; Comment: PrecursorMz=800.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 24 249.35 10 281.4 24 283.08 556 284.15 36 306.32 12 308.69 7 311.29 26 327.13 730 328.04 274 338.62 23 387.1 38 431.27 17 472.39 58 473.24 7 490.13 999 491.18 181 713.01 30 713.92 22 716.14 36 717.33 100 718.23 288 719.36 19 742.16 74 768.73 10 NAME: Phosphatidylethanolamine alkyl 16 PRECURSORMZ: 702.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCOCC(COP(OCCN)(O)=O)OC(CCC=CCCCCCCCCCCCCC)=O)CCCC INCHI: InChI=1S/C39H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-39(41)47-38(37-46-48(42,43)45-35-33-40)36-44-34-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h26,28,38H,3-25,27,29-37,40H2,1-2H3,(H,42,43)/b28-26- INCHIKEY: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C39H78NO7P RETENTIONTIME: 32.59 IONMODE: Negative Links: MassBank UT002909; Comment: PrecursorMz=702.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 253 15 255.07 102 256.29 10 281.12 999 282.26 80 283.08 8 284.17 2 301.97 5 377.07 11 417.17 3 419.1 6 420 21 435.79 3 438.16 325 439.22 26 446.03 2 446.88 4 447.99 3 464.25 32 465.26 4 523.57 1 659.14 5 667.66 5 NAME: Phosphatidylethanolamine alkyl 16 PRECURSORMZ: 724.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(OP(O)(=O)OCCN)C(COCCCCCCCCCCCCCCCC)OC(CCC=CCC=CCC=CCC=CCCCCCC)=O INCHI: InChI=1S/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h13,15,19-20,22,24,28,30,40H,3-12,14,16-18,21,23,25-27,29,31-39,42H2,1-2H3,(H,44,45)/b15-13-,20-19-,24-22-,30-28- INCHIKEY: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H76NO7P RETENTIONTIME: 24.78 IONMODE: Negative Links: MassBank UT002911; Comment: PrecursorMz=724.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 259.19 80 260.07 13 268.17 3 279.09 88 281.05 40 282.18 16 283.2 4 303.07 999 304.14 108 377.12 6 378.13 12 419.33 5 420.2 24 421.32 15 438.17 598 439.11 103 439.72 4 443.95 4 462.24 25 467.76 16 486.82 15 637.92 3 703.52 5 NAME: Phosphatidylethanolamine alkyl 16 PRECURSORMZ: 752.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC(=O)OC(COP(OCCN)(O)=O)COCCCCCCCCCCCCCCCC)=CCC=CCC=CCC=CCCCCCCCC INCHI: InChI=1S/C43H80NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h17,19,21-22,24,26,30,32,42H,3-16,18,20,23,25,27-29,31,33-41,44H2,1-2H3,(H,46,47)/b19-17-,22-21-,26-24-,32-30- INCHIKEY: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H80NO7P RETENTIONTIME: 29.98 IONMODE: Negative Links: MassBank UT002912; Comment: PrecursorMz=752.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 37 233.16 4 264.95 2 281.2 81 282.14 6 287.11 29 289.04 5 303.25 2 307.15 999 308.09 118 309.28 113 310.19 24 313.32 1 328.99 7 331.09 570 332.16 75 335.2 3 377.05 3 378.4 1 401.14 4 420.3 20 421.54 3 422.95 1 438.14 199 439.17 40 442.12 5 442.98 2 444.24 39 460.06 21 462.18 155 463.16 20 470.4 6 485.71 1 488.25 8 489.43 2 555.47 4 575.86 3 722.64 1 NAME: Phosphatidylethanolamine alkyl 16 PRECURSORMZ: 748.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC(=O)OC(COP(OCCN)(O)=O)COCCCCCCCCCCCCCCCC)=CCC=CCC=CCC=CCC=CCC=CCC INCHI: InChI=1S/C43H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24,26,30,32,42H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33-41,44H2,1-2H3,(H,46,47)/b7-5-,13-11-,19-17-,22-21-,26-24-,32-30- INCHIKEY: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H76NO7P RETENTIONTIME: 22.23 IONMODE: Negative Links: MassBank UT002913; Comment: PrecursorMz=748.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 39 227.09 3 229.06 19 230.2 6 249.36 9 250.25 6 255.3 4 256.02 3 256.91 4 259.05 65 259.87 2 281.33 7 283.18 563 284.09 65 303.07 510 304.14 60 309.4 16 327.06 955 328.07 106 328.7 5 377.01 31 419.21 7 420.1 164 420.76 4 421.36 3 436.24 15 438.15 999 439.12 110 439.8 5 444.14 34 445.32 2 462.16 169 462.9 27 463.55 4 492.24 2 674.21 5 688.98 6 700.94 4 716.26 1 730.38 13 NAME: Phosphatidylethanolamine alkyl 18 PRECURSORMZ: 704.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NCCOP(O)(=O)OCC(OC(CCCCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCCCC INCHI: InChI=1S/C39H80NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40)47-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h38H,3-37,40H2,1-2H3,(H,42,43) INCHIKEY: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C39H80NO7P RETENTIONTIME: 43.51 IONMODE: Negative Links: MassBank UT002914; CAS 103389-32-8; Comment: PrecursorMz=704.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 221.04 4 255.11 999 256.24 140 283.12 48 284.23 31 420.31 5 438.1 9 448.17 43 449.75 5 466.23 193 467.35 22 580.87 4 614.61 3 621.46 9 623.93 7 644.8 10 683.85 4 686.74 3 688.46 7 704.83 8 NAME: Phosphatidylethanolamine alkyl 18 PRECURSORMZ: 730.58 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCOCC(OC(=O)CCC=CCCCCCCCCCCCCC)COP(O)(=O)OCCN)CCCCCC INCHI: InChI=1S/C41H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,40H,3-27,29,31-39,42H2,1-2H3,(H,44,45)/b30-28- INCHIKEY: InChIKey=DOULWWSSZVEPIN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H82NO7P RETENTIONTIME: 41.94 IONMODE: Negative Links: MassBank UT002915; Comment: PrecursorMz=730.58, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 261.05 3 281.1 999 282.22 125 283.2 2 309.26 11 310.36 2 311.24 2 405.11 4 438.19 7 439.38 4 448.1 32 449.23 6 466.12 227 467.13 33 649.22 2 710.79 1 NAME: Phosphatidylethanolamine alkyl 18 PRECURSORMZ: 760.62 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCC(=O)OC(COP(O)(=O)OCCN)COCCCCCCCCCCCCCCCCCC)CCCCCCCCC INCHI: InChI=1S/C43H88NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h42H,3-41,44H2,1-2H3,(H,46,47) INCHIKEY: InChIKey=DOULWWSSZVEPIN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H88NO7P RETENTIONTIME: 51.81 IONMODE: Negative Links: MassBank UT002916; CAS 134490-51-0 197378-72-6; Comment: PrecursorMz=760.62, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 283.3 34 311.17 999 312.16 339 313.46 19 339.22 537 340.38 70 403.98 85 417.15 105 438.24 159 439.18 20 448.26 59 466.18 159 467.13 157 509.67 43 527.8 57 594.44 19 595.25 19 619.51 49 678.26 54 684.4 41 692.69 115 700.15 98 700.76 73 NAME: Phosphatidylethanolamine alkyl 18 PRECURSORMZ: 758.61 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCCC)=CCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(OCCN)(O)=O INCHI: InChI=1S/C43H86NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h30,32,42H,3-29,31,33-41,44H2,1-2H3,(H,46,47)/b32-30- INCHIKEY: InChIKey=DOULWWSSZVEPIN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H86NO7P RETENTIONTIME: 45.17 IONMODE: Negative Links: MassBank UT002917; Comment: PrecursorMz=758.61, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 46 257.04 1 281.17 84 282.16 55 283.25 13 293.11 1 309.12 999 310.18 159 311.17 95 312.17 24 313.49 2 337.18 48 338.18 15 339.45 1 377.07 1 404.11 2 405.31 1 421.17 1 432.23 2 437.34 3 438.2 9 447.59 8 448.35 23 449.41 3 462.29 3 464.08 38 465.28 33 466.11 191 467.24 29 474.46 1 475.26 1 476.25 2 489.1 1 492.22 11 493.29 14 494.24 2 553.15 1 589.89 1 594.01 1 652.64 2 674.27 2 676.42 1 677.54 1 694.74 1 699.45 2 739.8 1 757.57 2 NAME: Phosphatidylethanolamine alkyl 18 PRECURSORMZ: 752.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC(=O)OC(COP(OCCN)(O)=O)COCCCCCCCCCCCCCCCCCC)=CCC=CCC=CCC=CCCCCCC INCHI: InChI=1S/C43H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,24,26,30,32,42H,3-12,14,16-18,20,22-23,25,27-29,31,33-41,44H2,1-2H3,(H,46,47)/b15-13-,21-19-,26-24-,32-30- INCHIKEY: InChIKey=DOULWWSSZVEPIN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H80NO7P RETENTIONTIME: 33 IONMODE: Negative Links: MassBank UT002918; Comment: PrecursorMz=752.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 259.09 74 260.51 3 286.45 3 303.15 999 304.14 108 307.35 15 309.2 8 333.17 114 334.29 16 405.1 12 418.26 2 435.82 7 448.15 49 449.34 4 466.1 616 467.15 107 NAME: Phosphatidylethanolamine alkyl 18 PRECURSORMZ: 780.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC)CCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COP(OCCN)(O)=O)COCCCCCCCCCCCCCCCCCC INCHI: InChI=1S/C45H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19,22-23,26,28,32,34,44H,3-16,18,20-21,24-25,27,29-31,33,35-43,46H2,1-2H3,(H,48,49)/b19-17-,23-22-,28-26-,34-32- INCHIKEY: InChIKey=DOULWWSSZVEPIN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H84NO7P RETENTIONTIME: 38.64 IONMODE: Negative Links: MassBank UT002919; Comment: PrecursorMz=780.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 21 233.29 4 239.12 2 281.58 4 287.23 46 288.47 4 306.92 5 329.4 2 331.09 999 332.15 155 334.96 5 361.22 8 405.32 6 406.27 2 436.51 2 445.66 4 448.31 32 449.23 7 464.28 4 466.21 292 467.22 48 467.85 1 NAME: Phosphatidylethanolamine alkyl 18 PRECURSORMZ: 776.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCC=CCC=CCCC(=O)OC(COP(OCCN)(O)=O)COCCCCCCCCCCCCCCCCCC)=CCC=CCC=CCC INCHI: InChI=1S/C45H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32- INCHIKEY: InChIKey=DOULWWSSZVEPIN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H80NO7P RETENTIONTIME: 31.15 IONMODE: Negative Links: MassBank UT002920; CAS 280135-70-8; Comment: PrecursorMz=776.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 46 220.18 3 229.19 13 231.02 7 232.33 7 249.22 10 251.02 3 255.31 2 267.05 3 269.78 3 281.23 7 283.15 335 284.22 37 285.12 103 286.09 17 290.31 7 309.21 4 311.22 2 312.64 2 325.02 3 327.08 673 328.27 138 329.14 999 330.16 104 331.26 2 332.05 2 402.9 1 403.94 3 405.22 14 446.17 65 448.11 138 449.07 4 462.11 5 464.15 454 466.12 864 467.25 85 493.26 4 508.3 14 512.49 3 627.91 4 688.03 9 689.14 2 697.35 3 702.22 614 702.85 5 712.64 3 717.17 5 NAME: Phosphatidylethanolamine alkyl 18 PRECURSORMZ: 756.59 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCCC)=CCCC(=O)OC(COP(OCCN)(O)=O)COCCCC=CCCCCCCCCCCCCC INCHI: InChI=1S/C43H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h29-32,42H,3-28,33-41,44H2,1-2H3,(H,46,47)/b31-29-,32-30- INCHIKEY: InChIKey=DOULWWSSZVEPIN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H84NO7P RETENTIONTIME: 37.96 IONMODE: Negative Links: MassBank UT002921; Comment: PrecursorMz=756.59, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 281.2 17 282.39 13 291.02 5 306.95 7 309.07 999 310.05 188 311.05 25 336.07 2 446.05 29 447.21 6 464.22 223 465.08 24 493.21 3 548.92 4 674.05 12 695.95 4 NAME: Phosphatidylethanolamine alkyl 18 PRECURSORMZ: 784.62 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCC=CCCCOCC(OC(CCC=CCCCCCCCCCCCCCCCCC)=O)COP(OCCN)(O)=O)CCCCCCCCC INCHI: InChI=1S/C45H88NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h31-34,44H,3-30,35-43,46H2,1-2H3,(H,48,49)/b33-31-,34-32- INCHIKEY: InChIKey=DOULWWSSZVEPIN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H88NO7P RETENTIONTIME: 44.11 IONMODE: Negative Links: MassBank UT002922; Comment: PrecursorMz=784.62, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 40 281.28 12 282.36 5 309.24 49 310.28 24 333.4 3 335.01 9 337.1 999 338.3 197 339.21 25 340.26 30 363.31 5 364.17 9 367.22 2 403.21 6 418.04 2 446.17 24 448.44 1 460.19 3 462.33 4 463.2 5 464.21 165 465.12 39 492.45 21 493.56 4 501.37 7 527.94 2 572.53 4 584.54 3 603.29 5 620.27 14 621.36 129 622.23 8 623.47 3 677.88 5 696.8 6 701.24 6 702.33 19 751.77 4 765.16 6 783.52 2 NAME: Phosphatidylethanolamine lyso 16 PRECURSORMZ: 452.28 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)29-20(18-23)19-28-30(25,26)27-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26) INCHIKEY: InChIKey=DOULWWSSZVEPIN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C21H44NO7P RETENTIONTIME: 2.63 IONMODE: Negative Links: MassBank UT002923; CAS 10187-40-3; LIPIDBANK PGP3084; Comment: PrecursorMz=452.28, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 10 139.6 3 152.86 1 196.01 19 213.99 25 255.15 999 256.41 2 274.38 3 391.14 3 419.05 1 434.22 1 NAME: Phosphatidylethanolamine lyso 18 PRECURSORMZ: 480.31 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28) INCHIKEY: InChIKey=DOULWWSSZVEPIN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C23H48NO7P RETENTIONTIME: 3.86 IONMODE: Negative Links: MassBank UT002924; CAS 106182-18-7; Comment: PrecursorMz=480.31, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 195.9 21 213.95 10 255.1 1 283.06 999 284.15 22 419.13 4 438.1 2 NAME: Phosphatidylethanolamine lyso 18 PRECURSORMZ: 478.29 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCC=CCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h14-15,22,25H,2-13,16-21,24H2,1H3,(H,27,28)/b15-14- INCHIKEY: InChIKey=DOULWWSSZVEPIN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C23H46NO7P RETENTIONTIME: 2.45 IONMODE: Negative Links: MassBank UT002925; Comment: PrecursorMz=478.29, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 140.04 1 146.7 1 152.76 1 195.98 2 213.97 14 259.03 1 281.12 999 282.1 2 282.82 1 302.94 17 367.23 1 394.77 1 418.37 2 419.84 2 433.26 1 435.09 1 445.91 1 NAME: Phosphatidylethanolamine lyso 20 PRECURSORMZ: 506.32 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCC=CCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C25H50NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h16-17,24,27H,2-15,18-23,26H2,1H3,(H,29,30)/b17-16- INCHIKEY: InChIKey=DOULWWSSZVEPIN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C25H50NO7P RETENTIONTIME: 3.35 IONMODE: Negative Links: MassBank UT002926; Comment: PrecursorMz=506.32, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 5 309.19 999 310.08 55 418.48 11 424.62 9 488.65 13 NAME: Phosphatidylethanolamine lyso 20 PRECURSORMZ: 500.28 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h7-8,10-11,13-14,16-17,24,27H,2-6,9,12,15,18-23,26H2,1H3,(H,29,30)/b8-7-,11-10-,14-13-,17-16- INCHIKEY: InChIKey=DOULWWSSZVEPIN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C25H44NO7P RETENTIONTIME: 1.91 IONMODE: Negative Links: MassBank UT002927; Comment: PrecursorMz=500.28, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 152.89 3 173 1 191.13 1 195.85 6 204.88 5 213.86 29 259.09 46 285.09 3 300.82 3 302.99 999 304.05 8 358.61 9 379 1 402.97 2 422.07 1 426.13 2 456.36 1 486.02 1 501.55 1 NAME: Phosphatidylethanolamine lyso 22 PRECURSORMZ: 528.31 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C27H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)35-26(24-29)25-34-36(31,32)33-23-22-28/h9-10,12-13,15-16,18-19,26,29H,2-8,11,14,17,20-25,28H2,1H3,(H,31,32)/b10-9-,13-12-,16-15-,19-18- INCHIKEY: InChIKey=DOULWWSSZVEPIN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C27H48NO7P RETENTIONTIME: 2.32 IONMODE: Negative Links: MassBank UT002928; Comment: PrecursorMz=528.31, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 160.85 2 190.83 2 195.73 3 213.97 16 233.19 4 253.14 1 287.11 37 288.07 7 303.02 3 303.83 2 331.09 999 332.21 136 446.08 20 446.8 16 447.45 2 486.06 2 496.04 2 NAME: Phosphatidylethanolamine lyso 22 PRECURSORMZ: 524.28 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C27H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)35-26(24-29)25-34-36(31,32)33-23-22-28/h3-4,6-7,9-10,12-13,15-16,18-19,26,29H,2,5,8,11,14,17,20-25,28H2,1H3,(H,31,32)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- INCHIKEY: InChIKey=WYVVKGNFXHOCQV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C27H44NO7P RETENTIONTIME: 1.81 IONMODE: Negative Links: MassBank UT002929; CAS 120282-73-7; Comment: PrecursorMz=524.28, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 35 152.97 1 163.34 1 176.94 7 188.92 1 191.07 34 195.81 6 203.1 3 205.31 1 209.04 1 213.9 44 217.11 1 224.99 2 229.05 33 231.03 2 248.86 10 283.03 482 284.03 5 309.07 6 327.03 999 328.14 12 343.84 1 347.85 1 380.08 1 381.17 1 382.24 4 383.12 1 410.18 1 425.49 1 432.19 2 439.72 1 440.8 1 441.74 2 449.53 1 463.6 3 503.85 2 NAME: Phosphatidylethanolamine lyso alkenyl 16 PRECURSORMZ: 436.28 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCC=COC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C21H44NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-26-21(19-23)20-28-29(24,25)27-18-16-22/h15,17,21,23H,2-14,16,18-20,22H2,1H3,(H,24,25)/b17-15+ INCHIKEY: InChIKey=WYVVKGNFXHOCQV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C21H44NO6P RETENTIONTIME: 3.08 IONMODE: Negative Links: MassBank UT002930; Comment: PrecursorMz=436.28, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 139.71 115 152.57 24 165.99 6 195.85 999 196.9 28 208.2 9 209.97 5 235.97 8 239.06 236 240.27 11 280.95 6 337.72 20 340.04 16 375.02 739 376.12 41 393.12 19 408.04 16 420.48 11 NAME: Phosphatidylethanolamine lyso alkenyl 18 PRECURSORMZ: 464.31 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCCC=COC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C23H48NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-23(21-25)22-30-31(26,27)29-20-18-24/h17,19,23,25H,2-16,18,20-22,24H2,1H3,(H,26,27)/b19-17+ INCHIKEY: InChIKey=WYVVKGNFXHOCQV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C23H48NO6P RETENTIONTIME: 4.59 IONMODE: Negative Links: MassBank UT002931; Comment: PrecursorMz=464.31, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 136.09 6 139.82 56 181.14 8 195.91 999 196.85 57 235.69 6 264.84 7 267.15 196 268.24 57 381.69 22 403.08 498 404.15 120 404.9 10 421.85 12 447.62 16 NAME: Phosphatidylethanolamine lyso alkenyl 18 PRECURSORMZ: 462.3 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCC=CCC=COC(CO)COP(O)(=O)OCCN INCHI: InChI=1S/C23H46NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-23(21-25)22-30-31(26,27)29-20-18-24/h14-15,17,19,23,25H,2-13,16,18,20-22,24H2,1H3,(H,26,27)/b15-14-,19-17+ INCHIKEY: InChIKey=WYVVKGNFXHOCQV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C23H46NO6P RETENTIONTIME: 2.95 IONMODE: Negative Links: MassBank UT002932; Comment: PrecursorMz=462.3, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 139.79 73 152.9 6 165.81 3 195.91 999 196.79 20 265.13 223 266.17 20 370.94 2 393.03 5 399.12 5 401.01 547 402.26 81 403.45 5 417.94 7 418.98 19 431.27 4 445.29 9 NAME: Phosphatidylglyceride 16 PRECURSORMZ: 769.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCC(=O)OCC(COP(OCC(O)CO)(O)=O)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)CCCCCCCCCCC INCHI: InChI=1S/C42H75O10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(46)52-40(38-51-53(47,48)50-36-39(44)35-43)37-49-41(45)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,28,30,39-40,43-44H,3-12,14,16-17,20-21,23,25-27,29,31-38H2,1-2H3,(H,47,48)/b15-13-,19-18-,24-22-,30-28- INCHIKEY: InChIKey=WYVVKGNFXHOCQV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H75O10P RETENTIONTIME: 14.31 IONMODE: Negative Links: MassBank UT002933; Comment: PrecursorMz=769.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 255.01 645 256.13 19 257.18 32 260.34 37 270.43 29 283.55 47 303 999 304.19 60 327.05 86 460.28 141 465.23 118 466.16 35 483.06 178 483.98 18 485.83 15 604.46 27 622 35 657.98 22 687.43 55 708.63 18 709.69 16 719.24 56 726.14 44 NAME: Phosphatidylglyceride 18 PRECURSORMZ: 797.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(O)(=O)OCC(O)CO INCHI: InChI=1S/C44H79O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,41-42,45-46H,3-12,14,16-18,21-23,25,27-29,31,33-40H2,1-2H3,(H,49,50)/b15-13-,20-19-,26-24-,32-30- INCHIKEY: InChIKey=WYVVKGNFXHOCQV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H79O10P RETENTIONTIME: 21.47 IONMODE: Negative Links: MassBank UT002934; Comment: PrecursorMz=797.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 28 225.14 3 259.12 143 260.27 8 283.09 434 284.08 79 285.16 6 303.08 999 304.06 138 306.18 8 360.74 3 418.96 108 419.75 34 420.52 6 422.68 3 437.42 9 439.01 5 439.87 3 488.24 3 493.08 74 493.85 14 511.06 251 512.14 75 513.08 29 531.16 14 619.8 8 710.38 8 714.84 4 723.27 2 NAME: Phosphatidylglyceride 18 PRECURSORMZ: 821.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCC)CCCCC(=O)OCC(COP(OCC(O)CO)(O)=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O INCHI: InChI=1S/C46H79O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,43-44,47-48H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32- INCHIKEY: InChIKey=WYVVKGNFXHOCQV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H79O10P RETENTIONTIME: 19.44 IONMODE: Negative Links: MassBank UT002935; Comment: PrecursorMz=821.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 92 240.86 4 248.97 3 255.13 4 255.91 1 256.74 9 269.3 11 281.44 2 283.18 312 284.12 35 299.16 5 299.93 3 303.18 31 304.12 4 306.12 2 308.97 2 315.09 6 326.99 216 327.99 24 328.61 2 331.33 3 334.24 4 384.99 5 391.1 3 401.12 4 403.31 5 405.2 13 406.02 3 406.77 6 418.99 14 420 3 420.6 4 423 10 434.91 3 436.78 4 452.24 3 462.88 9 464.31 3 482.93 2 485.08 1 493.17 17 494.09 3 500 4 509.96 13 511.14 114 512.18 14 522.08 2 534.46 1 537.38 16 538.22 11 539.12 63 540.17 131 541.25 59 542.07 3 555.89 3 563.07 1 563.86 2 565.35 6 567.07 2 567.9 1 581.21 2 619.28 1 674.39 2 689.86 1 691.61 4 713.71 4 716.26 4 718.41 2 719.13 10 722.68 5 732.98 143 734.17 69 735.2 4 738.08 999 739.12 486 740.23 3 742.77 2 746.24 8 747.21 1 762.28 2 767.64 2 768.29 5 769.07 2 770.14 6 771.14 3 774.52 4 782.4 1 802.57 6 804.23 6 818.1 5 820.37 159 821.16 3 822.39 6 NAME: Phosphatidylglyceride 18 PRECURSORMZ: 795.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(O)(=O)OCC(O)CO)=O INCHI: InChI=1S/C44H77O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,29-32,41-42,45-46H,3-12,14,16-18,21-23,25,27-28,33-40H2,1-2H3,(H,49,50)/b15-13-,20-19-,26-24-,31-29-,32-30- INCHIKEY: InChIKey=WYVVKGNFXHOCQV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H77O10P RETENTIONTIME: 10.01 IONMODE: Negative Links: MassBank UT002936; Comment: PrecursorMz=795.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 259.31 168 281.07 999 283.37 32 303.05 551 304.09 55 507.2 47 508.53 47 561.55 32 588.41 35 730.69 691 731.65 164 737.01 104 745.29 155 798.96 112 NAME: Phosphatidylglyceride 18 PRECURSORMZ: 819.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCC=CCC=CCC=CCC=CCC=CCC)C(OC(COP(OCC(CO)O)(O)=O)COC(=O)CCC=CCCCCCCCCCCCCC)=O INCHI: InChI=1S/C46H77O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31-34,43-44,47-48H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32- INCHIKEY: InChIKey=WYVVKGNFXHOCQV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H77O10P RETENTIONTIME: 8.95 IONMODE: Negative Links: MassBank UT002937; Comment: PrecursorMz=819.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 18 249.16 94 281.07 999 282.19 268 283.19 139 284.2 49 303.73 61 327 425 328.16 160 329.04 65 416.06 144 465.13 100 537.16 85 582.12 116 718.5 73 745.32 98 762.55 223 812.01 112 819.93 183 NAME: Phosphatidylglyceride 17 PRECURSORMZ: 817.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CCC=CCCC(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(OCC(CO)O)(O)=O)=O)CCCCCCCCCC INCHI: InChI=1S/C46H75O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25-28,31-34,43-44,47-48H,3-4,6,8-10,12,14-16,18,20,23-24,29-30,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,27-25-,28-26-,33-31-,34-32- INCHIKEY: InChIKey=WYVVKGNFXHOCQV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H75O10P RETENTIONTIME: 6.47 IONMODE: Negative Links: MassBank UT002938; Comment: PrecursorMz=817.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 25 248.92 75 279.07 999 280.26 291 283.13 318 303.1 500 327.04 555 327.97 177 463.2 101 508.27 69 530.85 126 536.93 150 538.07 48 550.63 75 555.21 108 556.08 71 638.61 74 641.31 42 675.23 224 693.04 48 719.23 64 729.07 148 734.33 114 735.9 110 742.92 163 798.76 42 NAME: Phosphatidylglyceride 20 PRECURSORMZ: 841.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OCC(COP(OCC(COC(CCC=CCC=CCC=CCC=CCCCCCC)=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)(O)=O)O INCHI: InChI=1S/C48H75O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27-30,33-36,45-46,49-50H,3-4,6,8-10,12,15,18,21,25-26,31-32,37-44H2,1-2H3,(H,53,54)/b7-5-,13-11-,16-14-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- INCHIKEY: InChIKey=WYVVKGNFXHOCQV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C48H75O10P RETENTIONTIME: 5.89 IONMODE: Negative Links: MassBank UT002939; Comment: PrecursorMz=841.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 14 283.2 284 303.02 999 304.07 138 309.44 37 327.1 424 328.29 45 391.89 34 441.19 97 456.78 29 509.14 74 555.08 91 585.77 34 737.3 104 758.16 56 NAME: Phosphatidylglyceride 22 PRECURSORMZ: 867.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C=CCC=CCC=CCC=CCC=CCCC(=O)OC(COP(O)(=O)OCC(O)CO)COC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)CCCC INCHI: InChI=1S/C50H77O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-26,29-32,35-38,47-48,51-52H,3-4,6,8-10,15-16,21-22,27-28,33-34,39-46H2,1-2H3,(H,55,56)/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- INCHIKEY: InChIKey=WYVVKGNFXHOCQV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C50H77O10P RETENTIONTIME: 7.15 IONMODE: Negative Links: MassBank UT002940; Comment: PrecursorMz=867.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 4 283.21 215 329.1 999 557.54 323 601.79 544 NAME: Phosphatidylglyceride 22 PRECURSORMZ: 865.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C=CCC=CCC=CCC=CCC=CCC)C=CCCC(=O)OC(COP(O)(=O)OCC(O)CO)COC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O INCHI: InChI=1S/C50H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,47-48,51-52H,3-4,9-10,15-16,21-22,27-28,33-34,39-46H2,1-2H3,(H,55,56)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- INCHIKEY: InChIKey=WYVVKGNFXHOCQV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C50H75O10P RETENTIONTIME: 5.28 IONMODE: Negative Links: MassBank UT002941; Comment: PrecursorMz=865.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 15 283.12 320 284.12 41 327.14 999 328.23 130 536.72 58 555.13 68 565.54 25 634.14 45 689.33 11 744.66 21 750.32 18 783.9 34 785.17 31 790.85 19 813.38 63 NAME: Phosphatidylinositol 16 PRECURSORMZ: 835.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCC(=O)OCC(OC(=O)CCC=CCCCCCCCCCCCCC)COP(OC(C1O)C(C(C(C1O)O)O)O)(O)=O)CCCCCCCCCCCC INCHI: InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h26,28,35,38-43,46-50H,3-25,27,29-34H2,1-2H3,(H,51,52)/b28-26-/t35?,38-,39-,40+,41-,42-,43-/m1/s1 INCHIKEY: InChIKey=WYVVKGNFXHOCQV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H81O13P RETENTIONTIME: 19.81 IONMODE: Negative Links: MassBank UT002942; Comment: PrecursorMz=835.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 45 240.85 112 241.91 4 255.07 166 256.18 19 256.84 1 259.07 1 281.05 273 282.14 34 282.99 3 296.92 76 298.06 2 298.99 18 315.01 16 315.9 5 391.05 202 392.05 26 409.17 10 410.26 3 417.01 159 418.09 19 420.06 3 435.18 7 436.32 2 524.2 1 525.15 66 526.15 15 550.32 1 553.09 999 554.1 199 571.07 60 572.09 11 579.11 734 580.12 207 597.11 39 598.23 9 607.2 65 608.26 10 672.9 4 681.17 1 737.15 2 747.12 2 747.99 7 804.57 2 834.35 10 835.43 37 NAME: Phosphatidylinositol 16 PRECURSORMZ: 859.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCC)CCC(=O)OCC(OC(CCC=CCC=CCC=CCCCCCCCCC)=O)COP(O)(=O)OC(C(O)1)C(O)C(O)C(O)C(O)1 INCHI: InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h18-19,22,24,28,30,37,40-45,48-52H,3-17,20-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b19-18-,24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 INCHIKEY: InChIKey=IROINLKCQGIITA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H81O13P RETENTIONTIME: 16.2 IONMODE: Negative Links: MassBank UT002943; Comment: PrecursorMz=859.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 25 254.74 373 255.4 160 296.91 144 305.24 170 305.94 118 391.12 999 391.94 234 441.09 164 461.3 59 462.07 69 528.89 55 553.24 939 554.29 153 571.21 217 572.12 42 603.18 309 604.02 59 624.65 89 654.84 145 696.95 33 698.04 127 771.35 183 772.35 118 773.26 144 785.04 211 NAME: Phosphatidylinositol 16 PRECURSORMZ: 857.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OC(C(O)1)C(O)C(O)C(O)C(O)1 INCHI: InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,28,30,37,40-45,48-52H,3-12,14,16-17,20-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b15-13-,19-18-,24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 INCHIKEY: InChIKey=IROINLKCQGIITA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H79O13P RETENTIONTIME: 14.01 IONMODE: Negative Links: MassBank UT002944; Comment: PrecursorMz=857.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 31 240.96 61 241.83 11 255.09 456 256.21 43 259.1 44 260.05 4 285.04 3 296.94 210 297.92 11 303.09 270 304.09 37 314.92 21 316.04 4 391.02 695 392.03 83 409.12 21 438.4 6 439.05 69 439.77 7 479.17 1 553.13 999 554.05 230 554.75 1 570.98 213 572.19 75 601.08 205 602.1 40 618.93 16 694.76 4 770.62 1 857.41 3 NAME: Phosphatidylinositol 16 PRECURSORMZ: 855.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCC)CCC(=O)OCC(OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O)COP(O)(=O)OC(C(O)1)C(O)C(O)C(O)C(O)1 INCHI: InChI=1S/C45H77O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h7,9,13,15,18-19,22,24,28,30,37,40-45,48-52H,3-6,8,10-12,14,16-17,20-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b9-7-,15-13-,19-18-,24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 INCHIKEY: InChIKey=IROINLKCQGIITA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H77O13P RETENTIONTIME: 10.8 IONMODE: Negative Links: MassBank UT002945; Comment: PrecursorMz=855.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 30 240.94 21 241.91 30 255.14 293 256.09 58 257.89 44 285.09 34 297.02 222 301.18 176 304 113 315.03 34 390.87 444 392.14 61 437.08 92 437.71 19 439.9 31 440.81 135 456.93 42 551.39 27 553.13 999 554.11 354 570.92 196 572.41 49 597.64 38 598.96 400 600.15 30 660.5 59 693.2 92 765.32 49 767.99 796 768.99 265 NAME: Phosphatidylinositol 16 PRECURSORMZ: 833.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC(=O)OCC(COP(OC(C1O)C(C(C(C1O)O)O)O)(O)=O)OC(=O)CCC=CCCCCCCCCCCCCC)C=CCCCCCCCCCCC INCHI: InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h25-28,35,38-43,46-50H,3-24,29-34H2,1-2H3,(H,51,52)/b27-25-,28-26-/t35?,38-,39-,40+,41-,42-,43-/m1/s1 INCHIKEY: InChIKey=IROINLKCQGIITA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C43H79O13P RETENTIONTIME: 13.48 IONMODE: Negative Links: MassBank UT002946; Comment: PrecursorMz=833.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 240.76 162 281.06 999 283.2 265 296.56 107 388.68 156 417.03 779 418.89 145 435.24 60 550.96 309 552.07 454 579.27 679 580.12 148 597.19 462 745.85 220 747.22 128 750.85 172 833.36 94 NAME: Phosphatidylinositol 16 PRECURSORMZ: 855.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COP(OC(C(O)1)C(O)C(O)C(O)C(O)1)(O)=O)COC(=O)CCC=CCCCCCCCCCCC)=O INCHI: InChI=1S/C45H77O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,27-30,37,40-45,48-52H,3-12,14,16-17,20-21,23,25-26,31-36H2,1-2H3,(H,53,54)/b15-13-,19-18-,24-22-,29-27-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 INCHIKEY: InChIKey=IROINLKCQGIITA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H77O13P RETENTIONTIME: 8.85 IONMODE: Negative Links: MassBank UT002947; Comment: PrecursorMz=855.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 13 240.85 77 253.31 68 297.13 134 388.9 628 438.83 253 509.06 83 551.06 999 569.13 548 570 153 601.13 273 768 77 769.04 120 781.27 190 NAME: Phosphatidylinositol 17 PRECURSORMZ: 871.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCC(=O)OCC(COP(OC(C(O)1)C(O)C(C(O)C(O)1)O)(O)=O)OC(CCC=CCC=CCC=CCC=CCCCCCC)=O)CCCCCC INCHI: InChI=1S/C46H81O13P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(48)58-38(37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53)36-56-39(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,29,31,38,41-46,49-53H,3-12,14,16-18,21-22,24,26-28,30,32-37H2,1-2H3,(H,54,55)/b15-13-,20-19-,25-23-,31-29-/t38?,41-,42-,43+,44-,45-,46-/m1/s1 INCHIKEY: InChIKey=IROINLKCQGIITA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H81O13P RETENTIONTIME: 17.09 IONMODE: Negative Links: MassBank UT002948; Comment: PrecursorMz=871.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 32 259.07 22 269.25 421 270.12 48 297 90 300.86 7 303.12 111 303.88 13 314.9 5 327.22 12 328.14 26 404.18 11 404.97 345 405.78 50 417.03 7 423.51 27 439.11 44 440.11 22 526.09 16 543.07 12 567.04 770 568.08 98 585.21 168 586.37 12 601.09 178 602.06 7 618.58 9 619.23 17 620.37 5 708.76 14 783.92 25 788.58 363 789.23 999 NAME: Phosphatidylinositol 18 PRECURSORMZ: 887.57 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC(=O)OCC(COP(OC(C(O)1)C(O)C(C(O)C(O)1)O)(O)=O)OC(CCC=CCC=CCC=CCCCCCCCCC)=O)CCCCCCCCC INCHI: InChI=1S/C47H85O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,30,32,39,42-47,50-54H,3-18,21-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b20-19-,26-24-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 INCHIKEY: InChIKey=IROINLKCQGIITA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H85O13P RETENTIONTIME: 23.36 IONMODE: Negative Links: MassBank UT002949; Comment: PrecursorMz=887.57, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 25 283.08 680 284.1 62 296.85 154 305.18 251 315.08 7 419.07 755 420.1 81 440.91 56 448.5 29 486.48 19 506.84 14 581.22 999 582.13 53 583.16 12 599.01 168 600 38 603.03 211 604.1 23 621.31 16 625.22 31 725.24 59 783.15 10 800.64 24 825.62 18 887.6 40 NAME: Phosphatidylinositol 18 PRECURSORMZ: 885.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(OC(C(O)1)C(O)C(C(O)C(O)1)O)(O)=O)CC INCHI: InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,39,42-47,50-54H,3-12,14,16-18,21-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b15-13-,20-19-,26-24-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 INCHIKEY: InChIKey=IROINLKCQGIITA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H83O13P RETENTIONTIME: 20.43 IONMODE: Negative Links: MassBank UT002950; Comment: PrecursorMz=885.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 25 259.11 14 266.77 4 283.12 607 284.09 42 284.76 1 296.95 150 298.02 5 303.13 155 303.9 7 314.91 11 419.05 574 419.96 15 437.03 19 437.71 3 439.01 77 440.09 3 581.08 999 582.12 104 599.08 259 600.58 99 601.22 167 602.16 17 619.1 16 620.51 4 723.19 4 NAME: Phosphatidylinositol 18 PRECURSORMZ: 913.58 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(P(OCC(OC(CCC=CCC=CCC=CCC=CCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCC)(O)=O)C(C1O)C(C(C(C1O)O)O)O INCHI: InChI=1S/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,32,34,41,44-49,52-56H,3-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b19-17-,22-21-,28-26-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 INCHIKEY: InChIKey=IROINLKCQGIITA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C49H87O13P RETENTIONTIME: 25.31 IONMODE: Negative Links: MassBank UT002951; Comment: PrecursorMz=913.58, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 283.09 662 284.09 27 296.98 184 331.23 158 332.22 22 419.03 535 420.08 45 466.91 35 468.09 49 581.1 999 581.91 142 582.54 22 599.1 173 629.02 326 630.2 17 826.38 35 NAME: Phosphatidylinositol 18 PRECURSORMZ: 909.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(P(OCC(OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)COC(=O)CCCCCCCCCCCCCCCCC)(O)=O)C(C1O)C(C(C(C1O)O)O)O INCHI: InChI=1S/C49H83O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,41,44-49,52-56H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 INCHIKEY: InChIKey=IROINLKCQGIITA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C49H83O13P RETENTIONTIME: 18.48 IONMODE: Negative Links: MassBank UT002952; CAS 106140-18-5; Comment: PrecursorMz=909.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 23 258.69 17 283.12 478 284.19 44 296.92 84 297.85 35 314.88 15 327.14 138 419.01 422 420.18 102 462.48 20 463.13 156 483.11 15 489.28 26 581.12 999 581.94 68 598.99 356 599.62 10 600.24 30 624.88 87 626.32 8 749.22 33 750.26 29 822.11 41 NAME: Phosphatidylinositol 18 PRECURSORMZ: 863.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC)CCCCC=CCCC(=O)OCC(COP(OC(C(O)1)C(O)C(O)C(O)C(O)1)(O)=O)OC(CCCCCCCCCCCCCCCCC)=O INCHI: InChI=1S/C45H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,37,40-45,48-52H,3-26,28,30-36H2,1-2H3,(H,53,54)/b29-27-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 INCHIKEY: InChIKey=IROINLKCQGIITA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H85O13P RETENTIONTIME: 27.99 IONMODE: Negative Links: MassBank UT002953; Comment: PrecursorMz=863.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 45 240.84 2 258.92 21 281.13 206 282.12 62 283.24 823 284.16 119 296.91 182 297.95 14 298.92 6 314.75 36 315.83 5 331.17 4 354.7 3 399.46 2 417.08 58 419.03 851 420.06 105 437.02 8 438.29 3 525.29 9 526.06 7 553.7 4 579.08 414 580.49 201 581.14 999 582.09 258 597.13 10 599.06 200 600.04 80 608.04 3 669.08 8 701.41 8 702.15 3 716.47 10 719.67 8 750.18 6 751.23 3 752.39 14 775.37 24 776.12 37 777.24 10 781.73 7 862.24 190 863.55 43 864.45 8 NAME: Phosphatidylinositol 18 PRECURSORMZ: 861.55 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCC)CC=CCCC(OC(COP(OC(C(O)1)C(O)C(O)C(O)C(O)1)(O)=O)COC(CCC=CCCCCCCCCCCCCC)=O)=O INCHI: InChI=1S/C45H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,37,40-45,48-52H,3-26,31-36H2,1-2H3,(H,53,54)/b29-27-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 INCHIKEY: InChIKey=IROINLKCQGIITA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H83O13P RETENTIONTIME: 19.34 IONMODE: Negative Links: MassBank UT002954; Comment: PrecursorMz=861.55, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 54 240.86 7 253.35 2 258.91 4 281.11 157 282.12 36 296.9 35 297.96 5 298.99 9 299.88 6 303.29 2 331.92 1 377.08 1 410.94 1 417.02 187 418.1 15 427.13 2 435.1 12 445.2 1 462.32 2 491.88 2 505.18 2 508.32 2 535.29 1 541.24 2 551.09 164 551.99 49 554.38 2 577.14 2 579.15 999 580.16 251 597.02 56 598.16 7 605.18 3 607.13 115 608.19 44 620.28 1 625.05 5 626.39 2 652.21 2 656.06 2 692.95 2 698.14 1 699.15 4 762.77 2 773.3 2 774.04 7 778.82 1 780.15 4 787.14 1 796.82 1 799.16 3 801.28 2 861.14 42 861.78 3 NAME: Phosphatidylinositol 20 PRECURSORMZ: 905.52 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OC(C(O)1)C(C(O)C(O)C(OP(O)(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)COC(=O)CCC=CCC=CCC=CCC=CCCCCCC)1)O INCHI: InChI=1S/C49H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,19-22,25-28,31-34,41,44-49,52-56H,3-12,17-18,23-24,29-30,35-40H2,1-2H3,(H,57,58)/b15-13-,16-14-,21-19-,22-20-,27-25-,28-26-,33-31-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 INCHIKEY: InChIKey=IROINLKCQGIITA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C49H79O13P RETENTIONTIME: 8.53 IONMODE: Negative Links: MassBank UT002955; Comment: PrecursorMz=905.52, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 258.86 63 284.3 33 303.02 377 303.96 172 327.2 47 415.12 22 438.98 517 439.85 181 457.38 63 577.03 29 596.28 45 600.95 999 602.01 302 619.17 390 712.44 63 905.63 71 NAME: Phosphatidylinositol lyso 16 PRECURSORMZ: 571.29 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: CCCCCCCCCCCCCCCC(=O)OC(CO)COP(O)(=O)OC(C(O)1)C(O)C(O)C(O)C(O)1 INCHI: InChI=1S/C25H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)36-18(16-26)17-35-38(33,34)37-25-23(31)21(29)20(28)22(30)24(25)32/h18,20-26,28-32H,2-17H2,1H3,(H,33,34)/t18?,20-,21-,22+,23-,24-,25-/m1/s1 INCHIKEY: InChIKey=IROINLKCQGIITA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C25H49O12P RETENTIONTIME: 2.19 IONMODE: Negative Links: MassBank UT002956; CAS 106182-21-2; Comment: PrecursorMz=571.29, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 222.96 28 240.91 423 241.85 80 255.1 999 256.26 123 314.96 524 315.87 28 332.89 188 391.17 643 409.29 83 428.97 566 460.95 114 484.15 103 490.25 107 497 18 499.43 72 510.97 28 527.65 40 552.32 32 557.4 21 NAME: Phosphatidylinositol lyso 18 PRECURSORMZ: 599.32 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(P(O)(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC)C(C1O)C(C(C(C1O)O)O)O INCHI: InChI=1S/C27H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)38-20(18-28)19-37-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h20,22-28,30-34H,2-19H2,1H3,(H,35,36)/t20?,22-,23-,24+,25-,26-,27-/m1/s1 INCHIKEY: InChIKey=DFWFIQKMSFGDCQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C27H53O12P RETENTIONTIME: 2.98 IONMODE: Negative Links: MassBank UT002957; CAS 106248-37-7; Comment: PrecursorMz=599.32, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 222.88 37 234.67 3 239.14 2 240.84 527 241.95 8 283.1 999 284.14 125 314.92 406 315.94 15 333.02 19 370.87 12 419.03 607 419.97 63 421.08 4 437.16 10 464.96 3 554.96 4 571 6 583.93 5 NAME: Phosphatidylinositol lyso 20 PRECURSORMZ: 619.29 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(C(OC(CO)COP(O)(=O)OC(C(O)1)C(O)C(O)C(O)C1O)=O)CC=CCC=CCC=CCC=CCCCCCC INCHI: InChI=1S/C29H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)40-22(20-30)21-39-42(37,38)41-29-27(35)25(33)24(32)26(34)28(29)36/h7-8,10-11,13-14,16-17,22,24-30,32-36H,2-6,9,12,15,18-21H2,1H3,(H,37,38)/b8-7-,11-10-,14-13-,17-16-/t22?,24-,25-,26+,27-,28-,29-/m1/s1 INCHIKEY: InChIKey=DFWFIQKMSFGDCQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C29H49O12P RETENTIONTIME: 1.67 IONMODE: Negative Links: MassBank UT002958; Comment: PrecursorMz=619.29, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 199.89 73 204.84 159 223.1 60 240.79 525 303.26 999 304 112 314.98 830 332.78 71 409.79 231 439.2 348 444.81 88 474.88 60 477.02 162 536.4 444 537.16 148 558.62 416 559.72 110 576.42 130 601.16 218 620.88 83 NAME: Phosphatidylserine 16 PRECURSORMZ: 806.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(OC(COC(CCCCCCCCCCCCCCC)=O)COP(OCC(C(O)=O)N)(O)=O)=O INCHI: InChI=1S/C44H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,40-41H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30- INCHIKEY: InChIKey=DFWFIQKMSFGDCQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H74NO10P RETENTIONTIME: 15.56 IONMODE: Negative Links: MassBank UT002959; Comment: PrecursorMz=806.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 22 255.18 42 256.39 6 327.03 6 391.09 175 392.31 14 409.13 87 409.86 7 418.15 5 463.03 16 551.07 23 553.1 147 601.72 14 702.35 14 715.95 10 719.06 999 720.07 423 723.98 19 731.92 18 742.63 21 747.13 10 805.1 18 806.22 38 NAME: Phosphatidylserine 18 PRECURSORMZ: 816.58 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCC)CCCCCCCCCC(=O)OCC(COP(OCC(C(O)=O)N)(O)=O)OC(=O)CCC=CCCCCCCCCCCCCCCC INCHI: InChI=1S/C44H84NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h30,32,40-41H,3-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b32-30- INCHIKEY: InChIKey=DFWFIQKMSFGDCQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H84NO10P RETENTIONTIME: 44 IONMODE: Negative Links: MassBank UT002960; Comment: PrecursorMz=816.58, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 31 281.27 7 282.94 33 284.25 5 309.15 27 309.84 3 310.64 3 311.56 4 312.22 2 417.05 15 417.87 2 419.05 105 420.15 36 437.18 24 445.09 47 447.19 29 448.19 7 463.26 2 466.29 3 522.11 2 628.78 3 630.62 4 729.1 999 730.09 334 730.78 4 742.2 7 755.02 2 756.26 1 773.68 3 777.95 3 780.87 1 817.95 2 NAME: Phosphatidylserine 18 PRECURSORMZ: 814.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCC)CCCCCCCCCC(=O)OCC(COP(OCC(C(O)=O)N)(O)=O)OC(=O)CCC=CCC=CCCCCCCCCCCCC INCHI: InChI=1S/C44H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h24,26,30,32,40-41H,3-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b26-24-,32-30- INCHIKEY: InChIKey=DFWFIQKMSFGDCQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H82NO10P RETENTIONTIME: 35.07 IONMODE: Negative Links: MassBank UT002961; Comment: PrecursorMz=814.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 21 398.98 15 417.14 58 419.13 130 435.16 10 443.16 35 444.92 72 445.85 16 529.76 19 548.3 29 698.99 15 709.86 25 714.15 12 716.24 13 717.34 25 726.57 180 727.18 999 728.14 750 744.17 20 744.99 7 753.03 15 754.66 108 NAME: Phosphatidylserine 18 PRECURSORMZ: 812.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCC)CCCC=CCC=CCC=CCCC(OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(OCC(C(O)=O)N)(O)=O)=O INCHI: InChI=1S/C44H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,30,32,40-41H,3-18,21-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b20-19-,26-24-,32-30- INCHIKEY: InChIKey=DFWFIQKMSFGDCQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H80NO10P RETENTIONTIME: 28.64 IONMODE: Negative Links: MassBank UT002962; Comment: PrecursorMz=812.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 16 283.2 53 284.12 5 305.22 12 305.97 10 419.06 153 420.11 37 422.45 10 436.98 33 440.93 62 441.85 10 723.59 29 724.44 186 725.18 999 726.09 354 726.86 2 729.12 3 NAME: Phosphatidylserine 18 PRECURSORMZ: 810.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(OCC(C(O)=O)N)(O)=O)=O INCHI: InChI=1S/C44H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,40-41H,3-12,14,16-18,21-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b15-13-,20-19-,26-24-,32-30- INCHIKEY: InChIKey=DFWFIQKMSFGDCQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H78NO10P RETENTIONTIME: 23.55 IONMODE: Negative Links: MassBank UT002963; Comment: PrecursorMz=810.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 36 242.3 1 269.21 1 281.2 6 283.11 59 284.15 9 303.2 12 417.1 6 419 166 420.12 22 437.2 31 438.38 19 439.12 28 440.12 4 457.05 2 504.15 1 523.41 2 524.11 1 525.5 2 529.51 1 543.87 3 545.18 3 546.06 1 608.95 1 704.4 1 705.19 1 721.13 1 722.49 97 723.11 999 724.2 289 728.72 1 733.41 1 751.37 2 752.84 4 765.35 1 774 2 810.22 3 NAME: Phosphatidylserine 18 PRECURSORMZ: 838.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCC)CC=CCC=CCC=CCC=CCCC(=O)OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(O)(=O)OCC(N)C(O)=O INCHI: InChI=1S/C46H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,32,34,42-43H,3-16,18,20,23-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b19-17-,22-21-,28-26-,34-32- INCHIKEY: InChIKey=DFWFIQKMSFGDCQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H82NO10P RETENTIONTIME: 30.42 IONMODE: Negative Links: MassBank UT002964; Comment: PrecursorMz=838.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 32 240.97 2 283.2 44 284.15 4 298.96 1 331.2 17 419.1 99 420.16 10 421.33 1 437.04 29 438.13 4 447.89 1 467.02 34 468.08 3 485.01 4 525.11 1 553.06 9 554.16 30 555.22 4 572.17 1 581.12 12 582.11 16 583.12 3 609.17 3 722.9 1 730.9 1 749.4 1 751.04 999 752.12 106 754.14 1 778.16 1 820.44 1 838.5 2 NAME: Phosphatidylserine 18 PRECURSORMZ: 836.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CC=CCC=CCCC(=O)OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(O)(=O)OCC(N)C(O)=O)=CCC=CCC=CCCCCC INCHI: InChI=1S/C46H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,32,34,42-43H,3-10,12,14-16,18,20,23-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b13-11-,19-17-,22-21-,28-26-,34-32- INCHIKEY: InChIKey=DFWFIQKMSFGDCQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H80NO10P RETENTIONTIME: 27.65 IONMODE: Negative Links: MassBank UT002965; Comment: PrecursorMz=836.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 30 241 3 283.17 56 284.15 7 284.86 2 308.91 3 329.25 9 330.13 2 419.09 140 420.17 14 436.97 24 465.07 38 524.24 16 524.97 19 592.33 2 646.9 5 673.07 2 674.26 3 718.26 2 722.7 3 747.09 5 748.92 999 750.1 163 751.19 9 752.37 5 753.19 3 762.24 10 767.92 14 818.24 7 835.4 26 836.46 67 NAME: Phosphatidylserine 18 PRECURSORMZ: 834.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(O)(=O)OCC(N)C(O)=O)CCCCCCCCC INCHI: InChI=1S/C46H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,42-43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32- INCHIKEY: InChIKey=DFWFIQKMSFGDCQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H78NO10P RETENTIONTIME: 20.09 IONMODE: Negative Links: MassBank UT002966; Comment: PrecursorMz=834.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 35 241.03 1 255.31 2 257.88 1 281.19 2 283.09 58 283.99 1 296.72 1 297.33 1 298.87 1 327.14 5 390.9 3 418.98 152 419.93 4 422.91 1 437.01 26 437.79 1 462.99 30 463.91 1 481.42 1 505.75 1 522.98 1 523.88 5 524.96 1 553.07 68 553.67 1 568.06 2 568.92 1 570.87 1 579.1 46 747.01 999 748.17 70 765.07 1 817.13 1 834.48 1 835.4 1 NAME: Phosphatidylserine 18 PRECURSORMZ: 788.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCC)CCC(OC(COC(CCC=CCCCCCCCCCCCCC)=O)COP(OCC(N)C(O)=O)(O)=O)=O INCHI: InChI=1S/C42H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,38-39H,3-26,28,30-37,43H2,1-2H3,(H,46,47)(H,48,49)/b29-27- INCHIKEY: InChIKey=DFWFIQKMSFGDCQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H80NO10P RETENTIONTIME: 31.36 IONMODE: Negative Links: MassBank UT002967; Comment: PrecursorMz=788.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 19 281.19 15 282.06 2 283.2 41 284.33 3 416.36 1 416.98 44 418.95 133 420.08 17 435.19 1 437.1 22 438.28 4 522.5 1 524.24 3 550.74 1 626.49 1 701.17 999 702.22 207 728.37 1 755.07 1 NAME: Phosphatidylserine 18 PRECURSORMZ: 786.53 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(C(CCC=CCCCCCCCCCCCCC)=O)C(COC(CCC=CCCCCCCCCCCCCC)=O)COP(OCC(N)C(O)=O)(O)=O INCHI: InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,38-39H,3-26,31-37,43H2,1-2H3,(H,46,47)(H,48,49)/b29-27-,30-28- INCHIKEY: InChIKey=DFWFIQKMSFGDCQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C42H78NO10P RETENTIONTIME: 21.5 IONMODE: Negative Links: MassBank UT002968; Comment: PrecursorMz=786.53, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 17 281.11 61 282.26 8 416.95 147 418.12 30 422.67 1 435.07 34 436.19 3 504.08 1 522.08 2 522.95 1 625.32 1 699.13 999 700.11 217 700.76 1 746.85 1 768.16 1 788.38 1 NAME: Phosphatidylserine 18 PRECURSORMZ: 814.56 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCC)CCCCC=CCCC(OCC(OC(CCC=CCCCCCCCCCCCCCCC)=O)COP(OCC(C(O)=O)N)(O)=O)=O INCHI: InChI=1S/C44H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h29-32,40-41H,3-28,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b31-29-,32-30- INCHIKEY: InChIKey=DFWFIQKMSFGDCQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C44H82NO10P RETENTIONTIME: 30.49 IONMODE: Negative Links: MassBank UT002969; Comment: PrecursorMz=814.56, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 33 240.39 3 281.15 16 283.32 6 284.25 14 305.21 14 309.22 55 310.22 15 326.77 3 327.93 6 417 82 418.22 3 418.96 34 420.08 9 421.08 5 435.18 7 437.64 9 439.17 8 440.81 2 441.87 6 445.02 143 446.04 34 463.25 26 522.2 14 564.06 7 701.02 9 725.14 48 726.56 594 727.2 999 728.29 522 752.77 10 753.61 3 756.93 5 773.85 5 NAME: Phosphatidylserine 18 PRECURSORMZ: 844.61 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: NC(COP(OCC(OC(CCCCCCCCCCCCCCCCCCCCC)=O)COC(CCC=CCCCCCCCCCCCCC)=O)(O)=O)C(O)=O INCHI: InChI=1S/C46H88NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h31,33,42-43H,3-30,32,34-41,47H2,1-2H3,(H,50,51)(H,52,53)/b33-31- INCHIKEY: InChIKey=DFWFIQKMSFGDCQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H88NO10P RETENTIONTIME: 51.64 IONMODE: Negative Links: MassBank UT002970; Comment: PrecursorMz=844.61, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 25 281.11 8 283.21 15 339.37 40 340.12 9 367.56 16 403.15 14 417.3 6 444.92 41 447.09 9 473.06 7 475.25 132 476.25 10 493.03 18 493.82 8 516.05 6 680.97 16 691.76 9 704.13 5 757.25 999 758.3 166 762.64 42 770.17 18 772.4 19 780.83 16 800.68 15 NAME: Phosphatidylserine 18 PRECURSORMZ: 832.51 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC=CCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)CCCC INCHI: InChI=1S/C46H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31-34,42-43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32- INCHIKEY: InChIKey=KGANAERDZBAECK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C46H76NO10P RETENTIONTIME: 15.34 IONMODE: Negative Links: MassBank UT002971; Comment: PrecursorMz=832.51, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 25 240.57 2 254.99 5 279.05 2 281.13 51 284.17 3 296.83 5 327.08 15 390.66 4 391.3 2 417.1 183 418.26 9 435.04 33 436.25 5 463.02 25 463.94 9 481.11 3 522.07 2 553.12 63 577.19 62 745.01 999 746.09 215 746.77 1 750.44 2 757.93 2 788.46 2 NAME: Phosphatidylserine 19 PRECURSORMZ: 848.54 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCCCCCCC(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(O)(=O)OCC(N)C(O)=O)CCCC INCHI: InChI=1S/C47H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(50)58-43(41-56-59(53,54)57-42-44(48)47(51)52)40-55-45(49)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,33,35,43-44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-32,34,36-42,48H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,13-11-,19-17-,23-22-,29-27-,35-33- INCHIKEY: InChIKey=KGANAERDZBAECK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C47H80NO10P RETENTIONTIME: 27.62 IONMODE: Negative Links: MassBank UT002972; Comment: PrecursorMz=848.54, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 24 255.2 4 283.06 3 302.96 8 432.87 11 451.14 9 462.83 2 464.15 5 480.11 2 500.47 2 610.95 2 693.99 6 719.64 2 747.23 14 750.1 18 761.08 61 762.08 9 766.23 999 767.32 8 771.44 2 773.32 6 774.24 10 790.33 3 797.87 3 802.19 2 NAME: Phosphatidylserine 20 PRECURSORMZ: 854.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(COP(OCC(COC(CCC=CCC=CCC=CCC=CCCCCCC)=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)(O)=O)(N)C(O)=O INCHI: InChI=1S/C48H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27-30,33-36,44-45H,3-4,6,8-10,12,15,18,21,25-26,31-32,37-43,49H2,1-2H3,(H,52,53)(H,54,55)/b7-5-,13-11-,16-14-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- INCHIKEY: InChIKey=KGANAERDZBAECK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C48H74NO10P RETENTIONTIME: 10.04 IONMODE: Negative Links: MassBank UT002973; Comment: PrecursorMz=854.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 12 259.43 7 303.04 8 391.08 14 439.08 127 457.14 55 463.18 40 481.43 12 745.3 12 767.04 999 768.04 258 768.71 23 794.41 25 NAME: Phosphatidylserine 22 PRECURSORMZ: 878.5 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CCC=CCC=CCC=CCCC(=O)OCC(OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)COP(O)(=O)OCC(C(O)=O)N)CC=CCC=CCC INCHI: InChI=1S/C50H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,46-47H,3-4,9-10,15-16,21-22,27-28,33-34,39-45,51H2,1-2H3,(H,54,55)(H,56,57)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- INCHIKEY: InChIKey=KGANAERDZBAECK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C50H74NO10P RETENTIONTIME: 8.78 IONMODE: Negative Links: MassBank UT002974; Comment: PrecursorMz=878.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 9 283.12 10 327.11 14 328.34 5 462.94 231 463.97 2 481.05 24 791 999 792.05 11 816.7 3 NAME: Sphingomyelin d18 PRECURSORMZ: 791.63 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: O(P([O-1])(=O)OCC[N+1](C)(C)C)CC(NC(CCCCCCCCCCCCCCCCC)=O)C(CCCCCCCCCCCCCCC)O INCHI: InChI=1S/C41H85N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h39-40,44H,6-38H2,1-5H3,(H-,42,45,46,47)/t39-,40+/m1/s1 INCHIKEY: InChIKey=KGANAERDZBAECK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H85N2O6P RETENTIONTIME: 32.28 IONMODE: Negative Links: MassBank UT002975; CAS 54353-32-1; Comment: PrecursorMz=791.63, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 27 281.09 1 283.22 4 284.35 14 295.38 4 296.13 9 417.39 11 418.08 3 419.1 10 419.95 17 421.32 7 422.07 3 433.13 2 438.19 3 439.1 6 481.52 8 537.98 4 702.1 30 703.13 141 704.13 222 705.15 55 705.83 3 717.34 999 718.15 2 731.39 5 732.3 12 748.24 5 791.25 9 NAME: Sphingomyelin d18 PRECURSORMZ: 761.58 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(OP([O-1])(=O)OCC[N+1](C)(C)C)C(NC(=O)CCCCCCCCCCCCCCC)C(O)C=CCCCCCCCCCCCCC INCHI: InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+/t37-,38+/m1/s1 INCHIKEY: InChIKey=KGANAERDZBAECK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C39H79N2O6P RETENTIONTIME: 19.69 IONMODE: Negative Links: MassBank UT002976; CAS 536-14-1; LIPIDBANK PSP8006; Comment: PrecursorMz=761.58, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 30 216.86 6 229.15 20 249.36 4 255.16 304 281.22 6 283.07 229 283.69 6 290.99 5 299.88 4 303.24 9 304.17 11 309.06 10 311.18 9 327 392 327.67 1 408.71 3 434.11 6 452.15 175 454.92 12 522.82 5 523.91 8 540.22 3 577.45 5 675.29 10 680.32 10 687.38 999 720.6 3 724.88 11 730.25 16 739.87 7 NAME: Sphingomyelin d18 PRECURSORMZ: 775.59 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCC(=O)NC(C(C=CCCCCCCCCCCCCC)O)COP([O-1])(=O)OCC[N+1](C)(C)C)CCCCCCCCC INCHI: InChI=1S/C40H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(44)41-38(37-48-49(45,46)47-36-35-42(3,4)5)39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h31,33,38-39,43H,6-30,32,34-37H2,1-5H3,(H-,41,44,45,46)/b33-31+/t38-,39+/m1/s1 INCHIKEY: InChIKey=KGANAERDZBAECK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C40H81N2O6P RETENTIONTIME: 24.19 IONMODE: Negative Links: MassBank UT002977; CAS 13053-57-1; Comment: PrecursorMz=775.59, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 232.01 9 263.01 12 281.09 8 285.35 69 286.08 9 301.3 24 329.13 78 330.16 83 356.22 18 403.33 10 417.87 19 445.08 19 446.26 11 461.91 11 463.14 82 674.23 7 684.83 17 701.21 999 702.02 12 730.84 8 NAME: Sphingomyelin d18 PRECURSORMZ: 789.61 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(=CC(C(COP([O-1])(=O)OCC[N+1](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC)O)CCCCCCCCCCCCC INCHI: InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b34-32+/t39-,40+/m1/s1 INCHIKEY: InChIKey=KGANAERDZBAECK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H83N2O6P RETENTIONTIME: 28.09 IONMODE: Negative Links: MassBank UT002978; CAS 54336-69-5; LIPIDBANK PSP8005; Comment: PrecursorMz=789.61, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 7 326.64 1 327.39 1 420.1 1 480.47 1 715.27 999 715.95 4 730.14 8 NAME: Sphingomyelin d18 PRECURSORMZ: 845.68 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCCCCCCC=CC(O)C(NC(CCCCCCCCCCCCCCCCCCCCC)=O)COP([O-1])(=O)OCC[N+1](C)(C)C)CCCC INCHI: InChI=1S/C45H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h36,38,43-44,48H,6-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b38-36+/t43-,44+/m1/s1 INCHIKEY: InChIKey=KGANAERDZBAECK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C45H91N2O6P RETENTIONTIME: 44.46 IONMODE: Negative Links: MassBank UT002979; Comment: PrecursorMz=845.68, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 11 302.63 3 500.35 5 522.33 3 639.5 4 758.33 10 759.28 6 771.38 999 785.18 3 808.68 10 809.29 17 826.66 9 NAME: Sphingomyelin d18 PRECURSORMZ: 759.57 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: C(CCCC)CCCCCCCCCCC(=O)NC(COP([O-1])(=O)OCC[N+1](C)(C)C)C(O)C=CCCC=CCCCCCCCCC INCHI: InChI=1S/C39H77N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h22,24,30,32,37-38,42H,6-21,23,25-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b24-22+,32-30+/t37-,38+/m1/s1 INCHIKEY: InChIKey=KGANAERDZBAECK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C39H77N2O6P RETENTIONTIME: 13.7 IONMODE: Negative Links: MassBank UT002980; LIPIDBANK PSP8007; Comment: PrecursorMz=759.57, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 8 326.97 53 391.49 12 613.59 13 673.48 20 676.78 43 677.74 34 685.26 999 699.15 33 NAME: Sphingomyelin d18 PRECURSORMZ: 787.6 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific Authors: Taguchi R, Graduate School of Medicine, The University of Tokyo. License: CC BY-NC-SA SMILES: OC(C=CCCC=CCCCCCCCCC)C(COP([O-1])(=O)OCC[N+1](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC INCHI: InChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h24,26,32,34,39-40,44H,6-23,25,27-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b26-24+,34-32+/t39-,40+/m1/s1 INCHIKEY: InChIKey=NXTDJHZGHOFSQG-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C41H81N2O6P RETENTIONTIME: 20.68 IONMODE: Negative Links: MassBank UT002981; Comment: PrecursorMz=787.6, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITFT, CE=30% Num Peaks: 20 255.36 1 281.22 17 282.13 7 283.52 1 374.95 1 417.1 35 418.06 26 434.86 4 435.98 5 471.06 1 490.83 1 642.6 1 699.06 85 700.12 228 701.11 44 713.33 999 714.01 2 726.72 10 728.11 8 749.56 1 NAME: Metamitron-desamino; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 186.0673 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=NXTDJHZGHOFSQG-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C10H9N3O1 RETENTIONTIME: 5.1 IONMODE: Negative Links: MassBank EA000451; CAS 36993-94-9; PUBCHEM CID; INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N; CHEMSPIDER 157884; Comment: PrecursorMz=186.0673, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 117.0342 5 186.0678 999 NAME: Metamitron-desamino; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 186.0673 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=NXTDJHZGHOFSQG-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C10H9N3O1 RETENTIONTIME: 5.1 IONMODE: Negative Links: MassBank EA000452; CAS 36993-94-9; PUBCHEM CID; INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N; CHEMSPIDER 157884; Comment: PrecursorMz=186.0673, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 186.0678 999 NAME: Metamitron-desamino; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 186.0673 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PXMNMQRDXWABCY-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C10H9N3O1 RETENTIONTIME: 5.1 IONMODE: Negative Links: MassBank EA000453; CAS 36993-94-9; PUBCHEM CID; INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N; CHEMSPIDER 157884; Comment: PrecursorMz=186.0673, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 186.0679 999 NAME: Metamitron-desamino; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 186.0673 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PXMNMQRDXWABCY-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C10H9N3O1 RETENTIONTIME: 5.1 IONMODE: Negative Links: MassBank EA000454; CAS 36993-94-9; PUBCHEM CID; INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N; CHEMSPIDER 157884; Comment: PrecursorMz=186.0673, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 1 186.0678 999 NAME: Metamitron-desamino; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 186.0673 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PXMNMQRDXWABCY-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C10H9N3O1 RETENTIONTIME: 5.1 IONMODE: Negative Links: MassBank EA000455; CAS 36993-94-9; PUBCHEM CID; INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N; CHEMSPIDER 157884; Comment: PrecursorMz=186.0673, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 2 117.0348 22 186.0678 999 NAME: Metamitron-desamino; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 186.0673 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PXMNMQRDXWABCY-UHFFFAOYNA-N COLLISIONENERGY: 75 FORMULA: C10H9N3O1 RETENTIONTIME: 5.1 IONMODE: Negative Links: MassBank EA000456; CAS 36993-94-9; PUBCHEM CID; INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N; CHEMSPIDER 157884; Comment: PrecursorMz=186.0673, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 2 117.0349 206 186.0677 999 NAME: Metamitron-desamino; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 186.0673 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PXMNMQRDXWABCY-UHFFFAOYNA-N COLLISIONENERGY: 90 FORMULA: C10H9N3O1 RETENTIONTIME: 5.1 IONMODE: Negative Links: MassBank EA000457; CAS 36993-94-9; PUBCHEM CID; INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N; CHEMSPIDER 157884; Comment: PrecursorMz=186.0673, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 117.0349 999 NAME: Metamitron-desamino; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 186.0673 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PXMNMQRDXWABCY-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C10H9N3O1 RETENTIONTIME: 5.1 IONMODE: Negative Links: MassBank EA000458; CAS 36993-94-9; PUBCHEM CID; INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N; CHEMSPIDER 157884; Comment: PrecursorMz=186.0673, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 186.0678 999 NAME: Metamitron-desamino; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 186.0673 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PXMNMQRDXWABCY-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C10H9N3O1 RETENTIONTIME: 5.1 IONMODE: Negative Links: MassBank EA000459; CAS 36993-94-9; PUBCHEM CID; INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N; CHEMSPIDER 157884; Comment: PrecursorMz=186.0673, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 186.0679 999 NAME: Metamitron-desamino; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 186.0673 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PXMNMQRDXWABCY-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C10H9N3O1 RETENTIONTIME: 5.1 IONMODE: Negative Links: MassBank EA000460; CAS 36993-94-9; PUBCHEM CID; INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N; CHEMSPIDER 157884; Comment: PrecursorMz=186.0673, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 1 186.0678 999 NAME: Metamitron-desamino; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 186.0673 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PXMNMQRDXWABCY-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C10H9N3O1 RETENTIONTIME: 5.1 IONMODE: Negative Links: MassBank EA000461; CAS 36993-94-9; PUBCHEM CID; INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N; CHEMSPIDER 157884; Comment: PrecursorMz=186.0673, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 2 117.0348 20 186.0677 999 NAME: Metamitron-desamino; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 186.0673 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PXMNMQRDXWABCY-UHFFFAOYNA-N COLLISIONENERGY: 75 FORMULA: C10H9N3O1 RETENTIONTIME: 5.1 IONMODE: Negative Links: MassBank EA000462; CAS 36993-94-9; PUBCHEM CID; INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N; CHEMSPIDER 157884; Comment: PrecursorMz=186.0673, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 2 117.0347 101 186.0677 999 NAME: Metamitron-desamino; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 186.0673 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PXMNMQRDXWABCY-UHFFFAOYNA-N COLLISIONENERGY: 90 FORMULA: C10H9N3O1 RETENTIONTIME: 5.1 IONMODE: Negative Links: MassBank EA000463; CAS 36993-94-9; PUBCHEM CID; INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N; CHEMSPIDER 157884; Comment: PrecursorMz=186.0673, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 2 117.0346 888 186.067 999 NAME: Metamitron-desamino; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 186.0673 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PXMNMQRDXWABCY-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C10H9N3O1 RETENTIONTIME: 5.1 IONMODE: Negative Links: MassBank EA000464; CAS 36993-94-9; PUBCHEM CID; INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N; CHEMSPIDER 157884; Comment: PrecursorMz=186.0673, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 186.0678 999 NAME: Bromoxynil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 273.8509 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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)c(c1)Br)Br)C#N INCHI: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H INCHIKEY: InChIKey=PXMNMQRDXWABCY-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C7H3Br2N1O1 RETENTIONTIME: 8.3 IONMODE: Negative Links: MassBank EA002451; CAS 1689-84-5; CHEBI 17192; KEGG C04178; PUBCHEM CID; INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N; CHEMSPIDER 14775; Comment: PrecursorMz=273.8509, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 78.9189 999 273.8508 142 NAME: Bromoxynil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 273.8509 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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)c(c1)Br)Br)C#N INCHI: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H INCHIKEY: InChIKey=PXMNMQRDXWABCY-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C7H3Br2N1O1 RETENTIONTIME: 8.3 IONMODE: Negative Links: MassBank EA002452; CAS 1689-84-5; CHEBI 17192; KEGG C04178; PUBCHEM CID; INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N; CHEMSPIDER 14775; Comment: PrecursorMz=273.8509, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 273.851 999 NAME: Bromoxynil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 273.8509 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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)c(c1)Br)Br)C#N INCHI: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H INCHIKEY: InChIKey=RFHAOTPXVQNOHP-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C7H3Br2N1O1 RETENTIONTIME: 8.3 IONMODE: Negative Links: MassBank EA002453; CAS 1689-84-5; CHEBI 17192; KEGG C04178; PUBCHEM CID; INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N; CHEMSPIDER 14775; Comment: PrecursorMz=273.8509, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 78.9188 98 273.8509 999 NAME: Bromoxynil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 273.8509 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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)c(c1)Br)Br)C#N INCHI: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H INCHIKEY: InChIKey=RFHAOTPXVQNOHP-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C7H3Br2N1O1 RETENTIONTIME: 8.3 IONMODE: Negative Links: MassBank EA002454; CAS 1689-84-5; CHEBI 17192; KEGG C04178; PUBCHEM CID; INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N; CHEMSPIDER 14775; Comment: PrecursorMz=273.8509, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 3 78.9189 999 193.925 21 273.8509 940 NAME: Bromoxynil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 273.8509 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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)c(c1)Br)Br)C#N INCHI: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H INCHIKEY: InChIKey=RFHAOTPXVQNOHP-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C7H3Br2N1O1 RETENTIONTIME: 8.3 IONMODE: Negative Links: MassBank EA002455; CAS 1689-84-5; CHEBI 17192; KEGG C04178; PUBCHEM CID; INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N; CHEMSPIDER 14775; Comment: PrecursorMz=273.8509, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 3 78.9189 999 193.9241 20 273.8512 130 NAME: Bromoxynil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 273.8509 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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)c(c1)Br)Br)C#N INCHI: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H INCHIKEY: InChIKey=RFHAOTPXVQNOHP-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C7H3Br2N1O1 RETENTIONTIME: 8.3 IONMODE: Negative Links: MassBank EA002456; CAS 1689-84-5; CHEBI 17192; KEGG C04178; PUBCHEM CID; INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N; CHEMSPIDER 14775; Comment: PrecursorMz=273.8509, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 3 78.9189 999 193.9248 11 273.8501 15 NAME: Bromoxynil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 273.8509 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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)c(c1)Br)Br)C#N INCHI: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H INCHIKEY: InChIKey=RFHAOTPXVQNOHP-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C7H3Br2N1O1 RETENTIONTIME: 8.3 IONMODE: Negative Links: MassBank EA002457; CAS 1689-84-5; CHEBI 17192; KEGG C04178; PUBCHEM CID; INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N; CHEMSPIDER 14775; Comment: PrecursorMz=273.8509, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 78.9189 999 NAME: Bromoxynil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 273.8509 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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)c(c1)Br)Br)C#N INCHI: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H INCHIKEY: InChIKey=RFHAOTPXVQNOHP-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C7H3Br2N1O1 RETENTIONTIME: 8.3 IONMODE: Negative Links: MassBank EA002458; CAS 1689-84-5; CHEBI 17192; KEGG C04178; PUBCHEM CID; INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N; CHEMSPIDER 14775; Comment: PrecursorMz=273.8509, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 273.8509 999 NAME: Bromoxynil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 273.8509 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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)c(c1)Br)Br)C#N INCHI: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H INCHIKEY: InChIKey=RFHAOTPXVQNOHP-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C7H3Br2N1O1 RETENTIONTIME: 8.3 IONMODE: Negative Links: MassBank EA002459; CAS 1689-84-5; CHEBI 17192; KEGG C04178; PUBCHEM CID; INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N; CHEMSPIDER 14775; Comment: PrecursorMz=273.8509, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 78.9189 72 273.851 999 NAME: Bromoxynil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 273.8509 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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)c(c1)Br)Br)C#N INCHI: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H INCHIKEY: InChIKey=RFHAOTPXVQNOHP-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C7H3Br2N1O1 RETENTIONTIME: 8.3 IONMODE: Negative Links: MassBank EA002460; CAS 1689-84-5; CHEBI 17192; KEGG C04178; PUBCHEM CID; INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N; CHEMSPIDER 14775; Comment: PrecursorMz=273.8509, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 3 78.9189 999 193.9249 19 273.8508 866 NAME: Bromoxynil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 273.8509 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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)c(c1)Br)Br)C#N INCHI: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H INCHIKEY: InChIKey=RFHAOTPXVQNOHP-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C7H3Br2N1O1 RETENTIONTIME: 8.3 IONMODE: Negative Links: MassBank EA002461; CAS 1689-84-5; CHEBI 17192; KEGG C04178; PUBCHEM CID; INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N; CHEMSPIDER 14775; Comment: PrecursorMz=273.8509, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 3 78.9189 999 193.9252 19 273.8506 122 NAME: Bromoxynil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 273.8509 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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)c(c1)Br)Br)C#N INCHI: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H INCHIKEY: InChIKey=RFHAOTPXVQNOHP-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C7H3Br2N1O1 RETENTIONTIME: 8.3 IONMODE: Negative Links: MassBank EA002462; CAS 1689-84-5; CHEBI 17192; KEGG C04178; PUBCHEM CID; INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N; CHEMSPIDER 14775; Comment: PrecursorMz=273.8509, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 3 78.9188 999 193.9246 14 273.8512 22 NAME: Bromoxynil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 273.8509 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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)c(c1)Br)Br)C#N INCHI: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H INCHIKEY: InChIKey=RFHAOTPXVQNOHP-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C7H3Br2N1O1 RETENTIONTIME: 8.3 IONMODE: Negative Links: MassBank EA002463; CAS 1689-84-5; CHEBI 17192; KEGG C04178; PUBCHEM CID; INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N; CHEMSPIDER 14775; Comment: PrecursorMz=273.8509, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 78.9188 999 NAME: Bromoxynil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 273.8509 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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)c(c1)Br)Br)C#N INCHI: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H INCHIKEY: InChIKey=RFHAOTPXVQNOHP-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C7H3Br2N1O1 RETENTIONTIME: 8.3 IONMODE: Negative Links: MassBank EA002464; CAS 1689-84-5; CHEBI 17192; KEGG C04178; PUBCHEM CID; INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N; CHEMSPIDER 14775; Comment: PrecursorMz=273.8509, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 78.9189 999 273.8505 141 NAME: Metamitron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 201.0782 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=RFHAOTPXVQNOHP-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C10H10N4O1 RETENTIONTIME: 4.9 IONMODE: Negative Links: MassBank EA005851; CAS 41394-05-2; KEGG C10930; PUBCHEM CID; INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N; CHEMSPIDER 35563; Comment: PrecursorMz=201.0782, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 185.0594 999 NAME: Metamitron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 201.0782 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=RFHAOTPXVQNOHP-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C10H10N4O1 RETENTIONTIME: 4.9 IONMODE: Negative Links: MassBank EA005852; CAS 41394-05-2; KEGG C10930; PUBCHEM CID; INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N; CHEMSPIDER 35563; Comment: PrecursorMz=201.0782, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 201.0789 999 NAME: Metamitron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 201.0782 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=VNFPBHJOKIVQEB-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C10H10N4O1 RETENTIONTIME: 4.9 IONMODE: Negative Links: MassBank EA005854; CAS 41394-05-2; KEGG C10930; PUBCHEM CID; INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N; CHEMSPIDER 35563; Comment: PrecursorMz=201.0782, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 1 117.0345 999 NAME: Metamitron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 201.0782 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=VNFPBHJOKIVQEB-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C10H10N4O1 RETENTIONTIME: 4.9 IONMODE: Negative Links: MassBank EA005855; CAS 41394-05-2; KEGG C10930; PUBCHEM CID; INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N; CHEMSPIDER 35563; Comment: PrecursorMz=201.0782, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 117.0348 999 NAME: Metamitron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 201.0782 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=VNFPBHJOKIVQEB-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C10H10N4O1 RETENTIONTIME: 4.9 IONMODE: Negative Links: MassBank EA005857; CAS 41394-05-2; KEGG C10930; PUBCHEM CID; INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N; CHEMSPIDER 35563; Comment: PrecursorMz=201.0782, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 117.0346 999 NAME: Metamitron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 201.0782 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=VNFPBHJOKIVQEB-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C10H10N4O1 RETENTIONTIME: 4.9 IONMODE: Negative Links: MassBank EA005858; CAS 41394-05-2; KEGG C10930; PUBCHEM CID; INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N; CHEMSPIDER 35563; Comment: PrecursorMz=201.0782, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 201.0781 999 NAME: Metamitron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 201.0782 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=JIIOLEGNERQDIP-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C10H10N4O1 RETENTIONTIME: 4.9 IONMODE: Negative Links: MassBank EA005862; CAS 41394-05-2; KEGG C10930; PUBCHEM CID; INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N; CHEMSPIDER 35563; Comment: PrecursorMz=201.0782, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 117.0343 999 NAME: Metamitron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 201.0782 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=JIIOLEGNERQDIP-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C10H10N4O1 RETENTIONTIME: 4.9 IONMODE: Negative Links: MassBank EA005864; CAS 41394-05-2; KEGG C10930; PUBCHEM CID; INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N; CHEMSPIDER 35563; Comment: PrecursorMz=201.0782, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 185.0595 999 NAME: Ioxynil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 369.8231 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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)c(c1)I)I)C#N INCHI: InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H INCHIKEY: InChIKey=JIIOLEGNERQDIP-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C7H3I2NO RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA008751; CAS 1689-83-4; PUBCHEM CID; INCHIKEY NRXQIUSYPAHGNM-UHFFFAOYSA-N; CHEMSPIDER 14774; Comment: PrecursorMz=369.8231, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 4 126.905 999 214.9237 30 242.9186 66 369.8226 483 NAME: Ioxynil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 369.8231 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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)c(c1)I)I)C#N INCHI: InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H INCHIKEY: InChIKey=JIIOLEGNERQDIP-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C7H3I2NO RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA008752; CAS 1689-83-4; PUBCHEM CID; INCHIKEY NRXQIUSYPAHGNM-UHFFFAOYSA-N; CHEMSPIDER 14774; Comment: PrecursorMz=369.8231, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 126.9046 9 369.8233 999 NAME: Ioxynil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 369.8231 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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)c(c1)I)I)C#N INCHI: InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H INCHIKEY: InChIKey=JIIOLEGNERQDIP-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C7H3I2NO RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA008753; CAS 1689-83-4; PUBCHEM CID; INCHIKEY NRXQIUSYPAHGNM-UHFFFAOYSA-N; CHEMSPIDER 14774; Comment: PrecursorMz=369.8231, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 126.905 705 369.823 999 NAME: Ioxynil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 369.8231 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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)c(c1)I)I)C#N INCHI: InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H INCHIKEY: InChIKey=JIIOLEGNERQDIP-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C7H3I2NO RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA008754; CAS 1689-83-4; PUBCHEM CID; INCHIKEY NRXQIUSYPAHGNM-UHFFFAOYSA-N; CHEMSPIDER 14774; Comment: PrecursorMz=369.8231, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 4 116.014 11 126.9051 999 230.9195 13 369.8229 146 NAME: Ioxynil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 369.8231 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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)c(c1)I)I)C#N INCHI: InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H INCHIKEY: InChIKey=JIIOLEGNERQDIP-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C7H3I2NO RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA008755; CAS 1689-83-4; PUBCHEM CID; INCHIKEY NRXQIUSYPAHGNM-UHFFFAOYSA-N; CHEMSPIDER 14774; Comment: PrecursorMz=369.8231, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 3 116.0143 19 126.9051 999 369.8243 18 NAME: Ioxynil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 369.8231 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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)c(c1)I)I)C#N INCHI: InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H INCHIKEY: InChIKey=JIIOLEGNERQDIP-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C7H3I2NO RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA008756; CAS 1689-83-4; PUBCHEM CID; INCHIKEY NRXQIUSYPAHGNM-UHFFFAOYSA-N; CHEMSPIDER 14774; Comment: PrecursorMz=369.8231, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 2 116.0143 28 126.905 999 NAME: Ioxynil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 369.8231 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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)c(c1)I)I)C#N INCHI: InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H INCHIKEY: InChIKey=JIIOLEGNERQDIP-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C7H3I2NO RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA008757; CAS 1689-83-4; PUBCHEM CID; INCHIKEY NRXQIUSYPAHGNM-UHFFFAOYSA-N; CHEMSPIDER 14774; Comment: PrecursorMz=369.8231, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 3 65.0032 5 116.0144 16 126.9049 999 NAME: Ioxynil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 369.8231 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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)c(c1)I)I)C#N INCHI: InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H INCHIKEY: InChIKey=JIIOLEGNERQDIP-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C7H3I2NO RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA008758; CAS 1689-83-4; PUBCHEM CID; INCHIKEY NRXQIUSYPAHGNM-UHFFFAOYSA-N; CHEMSPIDER 14774; Comment: PrecursorMz=369.8231, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 369.823 999 NAME: Ioxynil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 369.8231 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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)c(c1)I)I)C#N INCHI: InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H INCHIKEY: InChIKey=JIIOLEGNERQDIP-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C7H3I2NO RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA008759; CAS 1689-83-4; PUBCHEM CID; INCHIKEY NRXQIUSYPAHGNM-UHFFFAOYSA-N; CHEMSPIDER 14774; Comment: PrecursorMz=369.8231, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 126.905 720 369.8231 999 NAME: Ioxynil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 369.8231 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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)c(c1)I)I)C#N INCHI: InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H INCHIKEY: InChIKey=JIIOLEGNERQDIP-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C7H3I2NO RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA008760; CAS 1689-83-4; PUBCHEM CID; INCHIKEY NRXQIUSYPAHGNM-UHFFFAOYSA-N; CHEMSPIDER 14774; Comment: PrecursorMz=369.8231, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 4 116.0141 7 126.9051 999 230.9182 7 369.823 116 NAME: Ioxynil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 369.8231 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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)c(c1)I)I)C#N INCHI: InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H INCHIKEY: InChIKey=JIIOLEGNERQDIP-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C7H3I2NO RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA008761; CAS 1689-83-4; PUBCHEM CID; INCHIKEY NRXQIUSYPAHGNM-UHFFFAOYSA-N; CHEMSPIDER 14774; Comment: PrecursorMz=369.8231, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 4 116.0137 19 126.9051 999 230.9176 5 369.8222 16 NAME: Ioxynil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 369.8231 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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)c(c1)I)I)C#N INCHI: InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H INCHIKEY: InChIKey=JIIOLEGNERQDIP-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C7H3I2NO RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA008762; CAS 1689-83-4; PUBCHEM CID; INCHIKEY NRXQIUSYPAHGNM-UHFFFAOYSA-N; CHEMSPIDER 14774; Comment: PrecursorMz=369.8231, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 2 116.0137 12 126.9051 999 NAME: Ioxynil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 369.8231 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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)c(c1)I)I)C#N INCHI: InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H INCHIKEY: InChIKey=RTHCYVBBDHJXIQ-UHFFFAOYNA-N COLLISIONENERGY: 90 FORMULA: C7H3I2NO RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA008763; CAS 1689-83-4; PUBCHEM CID; INCHIKEY NRXQIUSYPAHGNM-UHFFFAOYSA-N; CHEMSPIDER 14774; Comment: PrecursorMz=369.8231, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 3 65.0034 2 116.0143 5 126.905 999 NAME: Ioxynil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 369.8231 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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)c(c1)I)I)C#N INCHI: InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H INCHIKEY: InChIKey=RTHCYVBBDHJXIQ-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C7H3I2NO RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA008764; CAS 1689-83-4; PUBCHEM CID; INCHIKEY NRXQIUSYPAHGNM-UHFFFAOYSA-N; CHEMSPIDER 14774; Comment: PrecursorMz=369.8231, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 4 126.9049 999 214.9236 17 242.9184 47 369.8225 434 NAME: Chloridazon; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 220.0283 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=RTHCYVBBDHJXIQ-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C10H8Cl1N3O1 RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA008851; CAS 1698-60-8; PUBCHEM CID; INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N; CHEMSPIDER 14790; Comment: PrecursorMz=220.0283, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 14 65.0145 156 65.9985 34 73.9803 368 74.9644 39 100.9674 239 100.9912 345 117.0459 91 126.9703 114 144.0565 176 150.0116 282 177.0219 29 184.0517 324 193.0172 59 220.0284 999 NAME: Chloridazon; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 220.0283 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=RTHCYVBBDHJXIQ-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C10H8Cl1N3O1 RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA008852; CAS 1698-60-8; PUBCHEM CID; INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N; CHEMSPIDER 14790; Comment: PrecursorMz=220.0283, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 220.0286 999 NAME: Chloridazon; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 220.0283 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=RTHCYVBBDHJXIQ-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C10H8Cl1N3O1 RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA008853; CAS 1698-60-8; PUBCHEM CID; INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N; CHEMSPIDER 14790; Comment: PrecursorMz=220.0283, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 7 65.0145 7 73.9803 12 74.9643 3 117.0454 3 150.0113 7 184.0512 6 220.0285 999 NAME: Chloridazon; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 220.0283 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=RTHCYVBBDHJXIQ-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C10H8Cl1N3O1 RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA008854; CAS 1698-60-8; PUBCHEM CID; INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N; CHEMSPIDER 14790; Comment: PrecursorMz=220.0283, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 9 65.0145 56 65.9985 43 73.9804 119 74.9643 231 117.046 123 144.0573 30 150.0119 161 184.0516 48 220.0284 999 NAME: Chloridazon; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 220.0283 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=RTHCYVBBDHJXIQ-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C10H8Cl1N3O1 RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA008855; CAS 1698-60-8; PUBCHEM CID; INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N; CHEMSPIDER 14790; Comment: PrecursorMz=220.0283, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 8 65.0145 157 65.9986 140 73.9803 260 74.9643 999 117.046 398 144.0567 44 150.0116 291 220.0285 194 NAME: Chloridazon; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 220.0283 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=YMTINGFKWWXKFG-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C10H8Cl1N3O1 RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA008856; CAS 1698-60-8; PUBCHEM CID; INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N; CHEMSPIDER 14790; Comment: PrecursorMz=220.0283, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 6 65.0144 115 65.9985 119 73.9804 164 74.9643 999 117.046 345 150.0115 151 NAME: Chloridazon; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 220.0283 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=YMTINGFKWWXKFG-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C10H8Cl1N3O1 RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA008857; CAS 1698-60-8; PUBCHEM CID; INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N; CHEMSPIDER 14790; Comment: PrecursorMz=220.0283, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 5 65.0145 126 65.9984 183 73.9803 150 74.9643 999 117.0459 274 NAME: Chloridazon; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 220.0283 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=YMTINGFKWWXKFG-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C10H8Cl1N3O1 RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA008858; CAS 1698-60-8; PUBCHEM CID; INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N; CHEMSPIDER 14790; Comment: PrecursorMz=220.0283, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 220.0285 999 NAME: Chloridazon; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 220.0283 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=YMTINGFKWWXKFG-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C10H8Cl1N3O1 RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA008859; CAS 1698-60-8; PUBCHEM CID; INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N; CHEMSPIDER 14790; Comment: PrecursorMz=220.0283, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 8 65.0144 5 73.9803 8 74.9642 4 117.0455 2 144.0565 2 150.012 7 184.0521 4 220.0286 999 NAME: Chloridazon; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 220.0283 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=YMTINGFKWWXKFG-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C10H8Cl1N3O1 RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA008860; CAS 1698-60-8; PUBCHEM CID; INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N; CHEMSPIDER 14790; Comment: PrecursorMz=220.0283, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 8 65.0145 54 65.9985 21 73.9803 108 74.9643 172 117.046 99 150.0116 140 184.0524 18 220.0283 999 NAME: Chloridazon; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 220.0283 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=YMTINGFKWWXKFG-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C10H8Cl1N3O1 RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA008861; CAS 1698-60-8; PUBCHEM CID; INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N; CHEMSPIDER 14790; Comment: PrecursorMz=220.0283, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 7 65.0144 195 65.9985 95 73.9803 255 74.9643 999 117.0457 433 150.0116 403 220.0286 285 NAME: Chloridazon; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 220.0283 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=YMTINGFKWWXKFG-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C10H8Cl1N3O1 RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA008862; CAS 1698-60-8; PUBCHEM CID; INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N; CHEMSPIDER 14790; Comment: PrecursorMz=220.0283, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 6 65.0146 92 65.9985 127 73.9803 195 74.9642 999 117.0457 295 150.0115 150 NAME: Chloridazon; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 220.0283 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=YMTINGFKWWXKFG-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C10H8Cl1N3O1 RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA008863; CAS 1698-60-8; PUBCHEM CID; INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N; CHEMSPIDER 14790; Comment: PrecursorMz=220.0283, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 5 65.0146 209 65.9988 187 73.9802 235 74.9643 999 117.0459 390 NAME: Chloridazon; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 220.0283 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=YMTINGFKWWXKFG-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C10H8Cl1N3O1 RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA008864; CAS 1698-60-8; PUBCHEM CID; INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N; CHEMSPIDER 14790; Comment: PrecursorMz=220.0283, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 12 65.0145 448 73.9802 999 74.9643 68 100.9673 575 100.9912 645 117.0457 190 126.9701 294 144.0568 367 150.0114 832 177.0222 62 184.0516 916 193.0171 157 NAME: Metribuzin-diketo; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 183.0887 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=YMTINGFKWWXKFG-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C7H12N4O2 RETENTIONTIME: 5.8 IONMODE: Negative Links: MassBank EA009352; CAS 56507-37-0; PUBCHEM CID; INCHIKEY AHBXXEZLRFCZSF-UHFFFAOYSA-N; CHEMSPIDER 38241; Comment: PrecursorMz=183.0887, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 183.089 999 NAME: Metribuzin-diketo; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 183.0887 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=YMTINGFKWWXKFG-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C7H12N4O2 RETENTIONTIME: 5.8 IONMODE: Negative Links: MassBank EA009353; CAS 56507-37-0; PUBCHEM CID; INCHIKEY AHBXXEZLRFCZSF-UHFFFAOYSA-N; CHEMSPIDER 38241; Comment: PrecursorMz=183.0887, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 183.0891 999 NAME: Metribuzin-diketo; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 183.0887 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=YMTINGFKWWXKFG-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C7H12N4O2 RETENTIONTIME: 5.8 IONMODE: Negative Links: MassBank EA009354; CAS 56507-37-0; PUBCHEM CID; INCHIKEY AHBXXEZLRFCZSF-UHFFFAOYSA-N; CHEMSPIDER 38241; Comment: PrecursorMz=183.0887, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 1 183.0889 999 NAME: Metribuzin-diketo; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 183.0887 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=YMTINGFKWWXKFG-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C7H12N4O2 RETENTIONTIME: 5.8 IONMODE: Negative Links: MassBank EA009358; CAS 56507-37-0; PUBCHEM CID; INCHIKEY AHBXXEZLRFCZSF-UHFFFAOYSA-N; CHEMSPIDER 38241; Comment: PrecursorMz=183.0887, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 183.0888 999 NAME: Metribuzin-diketo; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 183.0887 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=YMTINGFKWWXKFG-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C7H12N4O2 RETENTIONTIME: 5.8 IONMODE: Negative Links: MassBank EA009359; CAS 56507-37-0; PUBCHEM CID; INCHIKEY AHBXXEZLRFCZSF-UHFFFAOYSA-N; CHEMSPIDER 38241; Comment: PrecursorMz=183.0887, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 183.089 999 NAME: Alachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 314.1068 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)CS(O)(=O)=O INCHI: InChI=1S/C14H21NO5S/c1-4-11-7-6-8-12(5-2)14(11)15(10-20-3)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) INCHIKEY: InChIKey=MQOBSOSZFYZQOK-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C14H21NO5S RETENTIONTIME: 7.7 IONMODE: Negative Links: MassBank EA009951; CAS 142363-53-9; PUBCHEM CID; INCHIKEY UTCJUUGCHWHUNI-UHFFFAOYSA-N; CHEMSPIDER 103108; Comment: PrecursorMz=314.1068, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 12 76.9703 13 119.9761 46 120.9601 999 149.0972 45 158.0974 55 160.1131 150 164.002 6 176.108 144 218.1184 33 270.0796 7 282.0803 12 314.1055 3 NAME: Alachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 314.1068 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)CS(O)(=O)=O INCHI: InChI=1S/C14H21NO5S/c1-4-11-7-6-8-12(5-2)14(11)15(10-20-3)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) INCHIKEY: InChIKey=MQOBSOSZFYZQOK-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C14H21NO5S RETENTIONTIME: 7.7 IONMODE: Negative Links: MassBank EA009952; CAS 142363-53-9; PUBCHEM CID; INCHIKEY UTCJUUGCHWHUNI-UHFFFAOYSA-N; CHEMSPIDER 103108; Comment: PrecursorMz=314.1068, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 270.0767 3 314.1065 999 NAME: Alachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 314.1068 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)CS(O)(=O)=O INCHI: InChI=1S/C14H21NO5S/c1-4-11-7-6-8-12(5-2)14(11)15(10-20-3)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) INCHIKEY: InChIKey=MQOBSOSZFYZQOK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C14H21NO5S RETENTIONTIME: 7.7 IONMODE: Negative Links: MassBank EA009953; CAS 142363-53-9; PUBCHEM CID; INCHIKEY UTCJUUGCHWHUNI-UHFFFAOYSA-N; CHEMSPIDER 103108; Comment: PrecursorMz=314.1068, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 6 76.9703 7 79.9572 29 120.9599 45 160.1139 9 176.1078 6 314.1064 999 NAME: Alachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 314.1068 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)CS(O)(=O)=O INCHI: InChI=1S/C14H21NO5S/c1-4-11-7-6-8-12(5-2)14(11)15(10-20-3)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) INCHIKEY: InChIKey=MQOBSOSZFYZQOK-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C14H21NO5S RETENTIONTIME: 7.7 IONMODE: Negative Links: MassBank EA009954; CAS 142363-53-9; PUBCHEM CID; INCHIKEY UTCJUUGCHWHUNI-UHFFFAOYSA-N; CHEMSPIDER 103108; Comment: PrecursorMz=314.1068, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 10 76.9703 153 79.9573 999 119.9761 32 120.96 432 149.0972 46 158.0973 31 160.1132 176 176.1079 114 270.0763 14 314.1066 510 NAME: Alachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 314.1068 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)CS(O)(=O)=O INCHI: InChI=1S/C14H21NO5S/c1-4-11-7-6-8-12(5-2)14(11)15(10-20-3)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) INCHIKEY: InChIKey=MQOBSOSZFYZQOK-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C14H21NO5S RETENTIONTIME: 7.7 IONMODE: Negative Links: MassBank EA009955; CAS 142363-53-9; PUBCHEM CID; INCHIKEY UTCJUUGCHWHUNI-UHFFFAOYSA-N; CHEMSPIDER 103108; Comment: PrecursorMz=314.1068, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 10 76.9701 111 79.9573 999 93.9727 13 119.9759 18 120.9601 147 149.0965 30 158.0976 64 160.1132 51 176.1077 37 314.1082 19 NAME: Alachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 314.1068 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)CS(O)(=O)=O INCHI: InChI=1S/C14H21NO5S/c1-4-11-7-6-8-12(5-2)14(11)15(10-20-3)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) INCHIKEY: InChIKey=MQOBSOSZFYZQOK-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C14H21NO5S RETENTIONTIME: 7.7 IONMODE: Negative Links: MassBank EA009956; CAS 142363-53-9; PUBCHEM CID; INCHIKEY UTCJUUGCHWHUNI-UHFFFAOYSA-N; CHEMSPIDER 103108; Comment: PrecursorMz=314.1068, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 4 76.9701 101 79.9572 999 120.96 45 158.0973 69 NAME: Alachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 314.1068 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)CS(O)(=O)=O INCHI: InChI=1S/C14H21NO5S/c1-4-11-7-6-8-12(5-2)14(11)15(10-20-3)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) INCHIKEY: InChIKey=MQOBSOSZFYZQOK-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C14H21NO5S RETENTIONTIME: 7.7 IONMODE: Negative Links: MassBank EA009957; CAS 142363-53-9; PUBCHEM CID; INCHIKEY UTCJUUGCHWHUNI-UHFFFAOYSA-N; CHEMSPIDER 103108; Comment: PrecursorMz=314.1068, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 3 76.9702 101 79.9573 999 158.097 43 NAME: Alachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 314.1068 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)CS(O)(=O)=O INCHI: InChI=1S/C14H21NO5S/c1-4-11-7-6-8-12(5-2)14(11)15(10-20-3)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) INCHIKEY: InChIKey=MQOBSOSZFYZQOK-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C14H21NO5S RETENTIONTIME: 7.7 IONMODE: Negative Links: MassBank EA009958; CAS 142363-53-9; PUBCHEM CID; INCHIKEY UTCJUUGCHWHUNI-UHFFFAOYSA-N; CHEMSPIDER 103108; Comment: PrecursorMz=314.1068, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 314.1064 999 NAME: Alachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 314.1068 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)CS(O)(=O)=O INCHI: InChI=1S/C14H21NO5S/c1-4-11-7-6-8-12(5-2)14(11)15(10-20-3)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) INCHIKEY: InChIKey=MQOBSOSZFYZQOK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C14H21NO5S RETENTIONTIME: 7.7 IONMODE: Negative Links: MassBank EA009959; CAS 142363-53-9; PUBCHEM CID; INCHIKEY UTCJUUGCHWHUNI-UHFFFAOYSA-N; CHEMSPIDER 103108; Comment: PrecursorMz=314.1068, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 6 76.9699 8 79.957 23 120.9599 38 160.1126 8 176.1079 4 314.1063 999 NAME: Alachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 314.1068 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)CS(O)(=O)=O INCHI: InChI=1S/C14H21NO5S/c1-4-11-7-6-8-12(5-2)14(11)15(10-20-3)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) INCHIKEY: InChIKey=MQOBSOSZFYZQOK-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C14H21NO5S RETENTIONTIME: 7.7 IONMODE: Negative Links: MassBank EA009960; CAS 142363-53-9; PUBCHEM CID; INCHIKEY UTCJUUGCHWHUNI-UHFFFAOYSA-N; CHEMSPIDER 103108; Comment: PrecursorMz=314.1068, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 11 76.9702 120 79.9573 999 119.976 23 120.96 334 149.0968 31 158.0969 20 160.113 137 164.003 9 176.1079 106 282.0807 10 314.1064 453 NAME: Alachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 314.1068 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)CS(O)(=O)=O INCHI: InChI=1S/C14H21NO5S/c1-4-11-7-6-8-12(5-2)14(11)15(10-20-3)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) INCHIKEY: InChIKey=MQOBSOSZFYZQOK-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C14H21NO5S RETENTIONTIME: 7.7 IONMODE: Negative Links: MassBank EA009961; CAS 142363-53-9; PUBCHEM CID; INCHIKEY UTCJUUGCHWHUNI-UHFFFAOYSA-N; CHEMSPIDER 103108; Comment: PrecursorMz=314.1068, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 9 76.9702 95 79.9573 999 93.9728 10 119.976 11 120.9599 109 149.0969 21 158.0975 73 160.113 56 176.1081 24 NAME: Alachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 314.1068 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)CS(O)(=O)=O INCHI: InChI=1S/C14H21NO5S/c1-4-11-7-6-8-12(5-2)14(11)15(10-20-3)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) INCHIKEY: InChIKey=MQOBSOSZFYZQOK-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C14H21NO5S RETENTIONTIME: 7.7 IONMODE: Negative Links: MassBank EA009962; CAS 142363-53-9; PUBCHEM CID; INCHIKEY UTCJUUGCHWHUNI-UHFFFAOYSA-N; CHEMSPIDER 103108; Comment: PrecursorMz=314.1068, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 6 76.9701 84 79.9573 999 120.9598 42 149.0965 10 158.0974 54 160.1134 11 NAME: Alachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 314.1068 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)CS(O)(=O)=O INCHI: InChI=1S/C14H21NO5S/c1-4-11-7-6-8-12(5-2)14(11)15(10-20-3)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) INCHIKEY: InChIKey=MQOBSOSZFYZQOK-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C14H21NO5S RETENTIONTIME: 7.7 IONMODE: Negative Links: MassBank EA009963; CAS 142363-53-9; PUBCHEM CID; INCHIKEY UTCJUUGCHWHUNI-UHFFFAOYSA-N; CHEMSPIDER 103108; Comment: PrecursorMz=314.1068, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 5 76.9702 43 79.9572 999 120.9606 15 149.0971 11 158.0971 19 NAME: Alachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 314.1068 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)CS(O)(=O)=O INCHI: InChI=1S/C14H21NO5S/c1-4-11-7-6-8-12(5-2)14(11)15(10-20-3)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) INCHIKEY: InChIKey=MQOBSOSZFYZQOK-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C14H21NO5S RETENTIONTIME: 7.7 IONMODE: Negative Links: MassBank EA009964; CAS 142363-53-9; PUBCHEM CID; INCHIKEY UTCJUUGCHWHUNI-UHFFFAOYSA-N; CHEMSPIDER 103108; Comment: PrecursorMz=314.1068, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 10 76.9703 5 119.9757 13 120.96 999 149.0969 25 158.0973 32 160.1129 102 176.1078 119 218.1183 19 270.0804 3 282.0798 6 NAME: Alachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 264.1241 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: CCc1cccc(CC)c1N(COC)C(=O)C(O)=O INCHI: InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) INCHIKEY: InChIKey=VEQOALNAAJBPNY-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C14H19NO4 RETENTIONTIME: 7.4 IONMODE: Negative Links: MassBank EA010051; CAS 171262-17-2; PUBCHEM CID; INCHIKEY MHCYOELBTPOBIU-UHFFFAOYSA-N; CHEMSPIDER 21170709; Comment: PrecursorMz=264.1241, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 5 148.1133 4 158.0972 1 160.1132 999 162.0932 1 192.1394 19 NAME: Alachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 264.1241 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: CCc1cccc(CC)c1N(COC)C(=O)C(O)=O INCHI: InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) INCHIKEY: InChIKey=VEQOALNAAJBPNY-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C14H19NO4 RETENTIONTIME: 7.4 IONMODE: Negative Links: MassBank EA010052; CAS 171262-17-2; PUBCHEM CID; INCHIKEY MHCYOELBTPOBIU-UHFFFAOYSA-N; CHEMSPIDER 21170709; Comment: PrecursorMz=264.1241, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 6 148.1131 8 158.0975 8 160.1132 999 162.0922 18 192.1396 10 264.1236 25 NAME: Alachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 264.1241 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: CCc1cccc(CC)c1N(COC)C(=O)C(O)=O INCHI: InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) INCHIKEY: InChIKey=VEQOALNAAJBPNY-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C14H19NO4 RETENTIONTIME: 7.4 IONMODE: Negative Links: MassBank EA010053; CAS 171262-17-2; PUBCHEM CID; INCHIKEY MHCYOELBTPOBIU-UHFFFAOYSA-N; CHEMSPIDER 21170709; Comment: PrecursorMz=264.1241, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 158.0975 22 160.1131 999 NAME: Alachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 264.1241 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: CCc1cccc(CC)c1N(COC)C(=O)C(O)=O INCHI: InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) INCHIKEY: InChIKey=VEQOALNAAJBPNY-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C14H19NO4 RETENTIONTIME: 7.4 IONMODE: Negative Links: MassBank EA010054; CAS 171262-17-2; PUBCHEM CID; INCHIKEY MHCYOELBTPOBIU-UHFFFAOYSA-N; CHEMSPIDER 21170709; Comment: PrecursorMz=264.1241, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 158.0976 373 160.1132 999 NAME: Alachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 264.1241 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: CCc1cccc(CC)c1N(COC)C(=O)C(O)=O INCHI: InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) INCHIKEY: InChIKey=VEQOALNAAJBPNY-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C14H19NO4 RETENTIONTIME: 7.4 IONMODE: Negative Links: MassBank EA010055; CAS 171262-17-2; PUBCHEM CID; INCHIKEY MHCYOELBTPOBIU-UHFFFAOYSA-N; CHEMSPIDER 21170709; Comment: PrecursorMz=264.1241, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 4 143.0738 40 144.0814 25 158.0975 999 160.1131 332 NAME: Alachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 264.1241 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: CCc1cccc(CC)c1N(COC)C(=O)C(O)=O INCHI: InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) INCHIKEY: InChIKey=VEQOALNAAJBPNY-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C14H19NO4 RETENTIONTIME: 7.4 IONMODE: Negative Links: MassBank EA010056; CAS 171262-17-2; PUBCHEM CID; INCHIKEY MHCYOELBTPOBIU-UHFFFAOYSA-N; CHEMSPIDER 21170709; Comment: PrecursorMz=264.1241, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 5 143.0739 233 144.0818 73 158.0975 999 160.1124 46 175.064 21 NAME: Alachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 264.1241 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: CCc1cccc(CC)c1N(COC)C(=O)C(O)=O INCHI: InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) INCHIKEY: InChIKey=VEQOALNAAJBPNY-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C14H19NO4 RETENTIONTIME: 7.4 IONMODE: Negative Links: MassBank EA010057; CAS 171262-17-2; PUBCHEM CID; INCHIKEY MHCYOELBTPOBIU-UHFFFAOYSA-N; CHEMSPIDER 21170709; Comment: PrecursorMz=264.1241, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 5 143.0739 840 144.0818 283 156.0816 33 158.0975 999 175.0632 74 NAME: Alachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 264.1241 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: CCc1cccc(CC)c1N(COC)C(=O)C(O)=O INCHI: InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) INCHIKEY: InChIKey=VEQOALNAAJBPNY-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C14H19NO4 RETENTIONTIME: 7.4 IONMODE: Negative Links: MassBank EA010058; CAS 171262-17-2; PUBCHEM CID; INCHIKEY MHCYOELBTPOBIU-UHFFFAOYSA-N; CHEMSPIDER 21170709; Comment: PrecursorMz=264.1241, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 6 148.1131 5 158.0974 9 160.1132 999 162.092 13 192.1394 6 264.1236 22 NAME: Alachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 264.1241 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: CCc1cccc(CC)c1N(COC)C(=O)C(O)=O INCHI: InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) INCHIKEY: InChIKey=VEQOALNAAJBPNY-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C14H19NO4 RETENTIONTIME: 7.4 IONMODE: Negative Links: MassBank EA010059; CAS 171262-17-2; PUBCHEM CID; INCHIKEY MHCYOELBTPOBIU-UHFFFAOYSA-N; CHEMSPIDER 21170709; Comment: PrecursorMz=264.1241, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 158.0974 15 160.1132 999 NAME: Alachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 264.1241 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: CCc1cccc(CC)c1N(COC)C(=O)C(O)=O INCHI: InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) INCHIKEY: InChIKey=VEQOALNAAJBPNY-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C14H19NO4 RETENTIONTIME: 7.4 IONMODE: Negative Links: MassBank EA010060; CAS 171262-17-2; PUBCHEM CID; INCHIKEY MHCYOELBTPOBIU-UHFFFAOYSA-N; CHEMSPIDER 21170709; Comment: PrecursorMz=264.1241, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 158.0975 334 160.1132 999 NAME: Alachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 264.1241 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: CCc1cccc(CC)c1N(COC)C(=O)C(O)=O INCHI: InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) INCHIKEY: InChIKey=VEQOALNAAJBPNY-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C14H19NO4 RETENTIONTIME: 7.4 IONMODE: Negative Links: MassBank EA010061; CAS 171262-17-2; PUBCHEM CID; INCHIKEY MHCYOELBTPOBIU-UHFFFAOYSA-N; CHEMSPIDER 21170709; Comment: PrecursorMz=264.1241, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 5 143.0738 31 144.0815 19 156.0823 4 158.0975 999 160.1131 280 NAME: Alachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 264.1241 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: CCc1cccc(CC)c1N(COC)C(=O)C(O)=O INCHI: InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) INCHIKEY: InChIKey=VEQOALNAAJBPNY-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C14H19NO4 RETENTIONTIME: 7.4 IONMODE: Negative Links: MassBank EA010062; CAS 171262-17-2; PUBCHEM CID; INCHIKEY MHCYOELBTPOBIU-UHFFFAOYSA-N; CHEMSPIDER 21170709; Comment: PrecursorMz=264.1241, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 5 143.0739 210 144.0817 77 158.0975 999 160.1128 44 175.0637 21 NAME: Alachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 264.1241 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: CCc1cccc(CC)c1N(COC)C(=O)C(O)=O INCHI: InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) INCHIKEY: InChIKey=VEQOALNAAJBPNY-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C14H19NO4 RETENTIONTIME: 7.4 IONMODE: Negative Links: MassBank EA010063; CAS 171262-17-2; PUBCHEM CID; INCHIKEY MHCYOELBTPOBIU-UHFFFAOYSA-N; CHEMSPIDER 21170709; Comment: PrecursorMz=264.1241, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 4 143.0738 864 144.0818 181 158.0973 999 175.0636 74 NAME: Alachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 264.1241 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: CCc1cccc(CC)c1N(COC)C(=O)C(O)=O INCHI: InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) INCHIKEY: InChIKey=VEQOALNAAJBPNY-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C14H19NO4 RETENTIONTIME: 7.4 IONMODE: Negative Links: MassBank EA010064; CAS 171262-17-2; PUBCHEM CID; INCHIKEY MHCYOELBTPOBIU-UHFFFAOYSA-N; CHEMSPIDER 21170709; Comment: PrecursorMz=264.1241, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 3 148.113 1 160.1132 999 192.1388 9 NAME: Acetochlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 264.1241 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: c(cc(C)c1N(C(=O)C(=O)O)COCC)cc1CC INCHI: InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) INCHIKEY: InChIKey=UDCDOJQOXWCCSD-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C14H19NO4 RETENTIONTIME: 7.5 IONMODE: Negative Links: MassBank EA010251; CAS 194992-44-4; PUBCHEM CID; INCHIKEY OTKTUNJJKYTOFF-UHFFFAOYSA-N; CHEMSPIDER 21170690; Comment: PrecursorMz=264.1241, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 6 134.0976 7 144.0819 8 146.0976 999 147.1015 1 148.113 2 192.1397 4 NAME: Acetochlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 264.1241 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: c(cc(C)c1N(C(=O)C(=O)O)COCC)cc1CC INCHI: InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) INCHIKEY: InChIKey=UDCDOJQOXWCCSD-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C14H19NO4 RETENTIONTIME: 7.5 IONMODE: Negative Links: MassBank EA010252; CAS 194992-44-4; PUBCHEM CID; INCHIKEY OTKTUNJJKYTOFF-UHFFFAOYSA-N; CHEMSPIDER 21170690; Comment: PrecursorMz=264.1241, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 6 134.0974 11 144.0818 20 146.0976 999 147.1013 2 192.1389 8 264.124 28 NAME: Acetochlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 264.1241 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: c(cc(C)c1N(C(=O)C(=O)O)COCC)cc1CC INCHI: InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) INCHIKEY: InChIKey=UDCDOJQOXWCCSD-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C14H19NO4 RETENTIONTIME: 7.5 IONMODE: Negative Links: MassBank EA010253; CAS 194992-44-4; PUBCHEM CID; INCHIKEY OTKTUNJJKYTOFF-UHFFFAOYSA-N; CHEMSPIDER 21170690; Comment: PrecursorMz=264.1241, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 144.0819 44 146.0975 999 NAME: Acetochlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 264.1241 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: c(cc(C)c1N(C(=O)C(=O)O)COCC)cc1CC INCHI: InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) INCHIKEY: InChIKey=UDCDOJQOXWCCSD-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C14H19NO4 RETENTIONTIME: 7.5 IONMODE: Negative Links: MassBank EA010254; CAS 194992-44-4; PUBCHEM CID; INCHIKEY OTKTUNJJKYTOFF-UHFFFAOYSA-N; CHEMSPIDER 21170690; Comment: PrecursorMz=264.1241, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 144.0819 459 146.0976 999 NAME: Acetochlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 264.1241 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: c(cc(C)c1N(C(=O)C(=O)O)COCC)cc1CC INCHI: InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) INCHIKEY: InChIKey=UDCDOJQOXWCCSD-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C14H19NO4 RETENTIONTIME: 7.5 IONMODE: Negative Links: MassBank EA010255; CAS 194992-44-4; PUBCHEM CID; INCHIKEY OTKTUNJJKYTOFF-UHFFFAOYSA-N; CHEMSPIDER 21170690; Comment: PrecursorMz=264.1241, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 3 129.058 11 144.0819 999 146.0975 282 NAME: Acetochlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 264.1241 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: c(cc(C)c1N(C(=O)C(=O)O)COCC)cc1CC INCHI: InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) INCHIKEY: InChIKey=UDCDOJQOXWCCSD-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C14H19NO4 RETENTIONTIME: 7.5 IONMODE: Negative Links: MassBank EA010256; CAS 194992-44-4; PUBCHEM CID; INCHIKEY OTKTUNJJKYTOFF-UHFFFAOYSA-N; CHEMSPIDER 21170690; Comment: PrecursorMz=264.1241, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 3 129.0583 70 144.0819 999 146.0973 47 NAME: Acetochlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 264.1241 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: c(cc(C)c1N(C(=O)C(=O)O)COCC)cc1CC INCHI: InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) INCHIKEY: InChIKey=UDCDOJQOXWCCSD-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C14H19NO4 RETENTIONTIME: 7.5 IONMODE: Negative Links: MassBank EA010257; CAS 194992-44-4; PUBCHEM CID; INCHIKEY OTKTUNJJKYTOFF-UHFFFAOYSA-N; CHEMSPIDER 21170690; Comment: PrecursorMz=264.1241, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 3 129.0584 459 144.0819 999 146.0974 14 NAME: Acetochlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 264.1241 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: c(cc(C)c1N(C(=O)C(=O)O)COCC)cc1CC INCHI: InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) INCHIKEY: InChIKey=UDCDOJQOXWCCSD-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C14H19NO4 RETENTIONTIME: 7.5 IONMODE: Negative Links: MassBank EA010258; CAS 194992-44-4; PUBCHEM CID; INCHIKEY OTKTUNJJKYTOFF-UHFFFAOYSA-N; CHEMSPIDER 21170690; Comment: PrecursorMz=264.1241, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 5 134.0972 9 144.0817 16 146.0976 999 192.1391 6 264.1237 23 NAME: Acetochlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 264.1241 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: c(cc(C)c1N(C(=O)C(=O)O)COCC)cc1CC INCHI: InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) INCHIKEY: InChIKey=UDCDOJQOXWCCSD-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C14H19NO4 RETENTIONTIME: 7.5 IONMODE: Negative Links: MassBank EA010259; CAS 194992-44-4; PUBCHEM CID; INCHIKEY OTKTUNJJKYTOFF-UHFFFAOYSA-N; CHEMSPIDER 21170690; Comment: PrecursorMz=264.1241, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 144.0817 43 146.0976 999 NAME: Acetochlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 264.1241 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: c(cc(C)c1N(C(=O)C(=O)O)COCC)cc1CC INCHI: InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) INCHIKEY: InChIKey=UDCDOJQOXWCCSD-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C14H19NO4 RETENTIONTIME: 7.5 IONMODE: Negative Links: MassBank EA010260; CAS 194992-44-4; PUBCHEM CID; INCHIKEY OTKTUNJJKYTOFF-UHFFFAOYSA-N; CHEMSPIDER 21170690; Comment: PrecursorMz=264.1241, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 144.0819 440 146.0975 999 NAME: Acetochlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 264.1241 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: c(cc(C)c1N(C(=O)C(=O)O)COCC)cc1CC INCHI: InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) INCHIKEY: InChIKey=UDCDOJQOXWCCSD-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C14H19NO4 RETENTIONTIME: 7.5 IONMODE: Negative Links: MassBank EA010261; CAS 194992-44-4; PUBCHEM CID; INCHIKEY OTKTUNJJKYTOFF-UHFFFAOYSA-N; CHEMSPIDER 21170690; Comment: PrecursorMz=264.1241, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 2 144.0818 999 146.0974 244 NAME: Acetochlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 264.1241 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: c(cc(C)c1N(C(=O)C(=O)O)COCC)cc1CC INCHI: InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) INCHIKEY: InChIKey=UDCDOJQOXWCCSD-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C14H19NO4 RETENTIONTIME: 7.5 IONMODE: Negative Links: MassBank EA010262; CAS 194992-44-4; PUBCHEM CID; INCHIKEY OTKTUNJJKYTOFF-UHFFFAOYSA-N; CHEMSPIDER 21170690; Comment: PrecursorMz=264.1241, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 3 129.0584 69 144.0818 999 146.0974 35 NAME: Acetochlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 264.1241 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: c(cc(C)c1N(C(=O)C(=O)O)COCC)cc1CC INCHI: InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) INCHIKEY: InChIKey=UDCDOJQOXWCCSD-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C14H19NO4 RETENTIONTIME: 7.5 IONMODE: Negative Links: MassBank EA010263; CAS 194992-44-4; PUBCHEM CID; INCHIKEY OTKTUNJJKYTOFF-UHFFFAOYSA-N; CHEMSPIDER 21170690; Comment: PrecursorMz=264.1241, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 2 129.0583 240 144.0817 999 NAME: Acetochlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 264.1241 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: c(cc(C)c1N(C(=O)C(=O)O)COCC)cc1CC INCHI: InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) INCHIKEY: InChIKey=UDCDOJQOXWCCSD-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C14H19NO4 RETENTIONTIME: 7.5 IONMODE: Negative Links: MassBank EA010264; CAS 194992-44-4; PUBCHEM CID; INCHIKEY OTKTUNJJKYTOFF-UHFFFAOYSA-N; CHEMSPIDER 21170690; Comment: PrecursorMz=264.1241, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 5 134.0972 3 144.0815 2 146.0976 999 148.1129 1 192.139 2 NAME: Acetochlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 314.1068 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)(O)CC(=O)N(-c(c(cc1)C)c(c1)CC)COCC INCHI: InChI=1S/C14H21NO5S/c1-4-12-8-6-7-11(3)14(12)15(10-20-5-2)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) INCHIKEY: InChIKey=QMHAHUAQAJVBIW-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C14H21NO5S RETENTIONTIME: 7.7 IONMODE: Negative Links: MassBank EA010351; CAS 187022-11-3; PUBCHEM CID; INCHIKEY HXAIQOCRALNGKB-UHFFFAOYSA-N; CHEMSPIDER 4932268; Comment: PrecursorMz=314.1068, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 12 76.9702 14 119.976 33 120.9601 999 135.0813 23 144.0818 58 146.0975 95 162.0924 215 175.0766 9 178.0185 3 204.1031 30 256.0647 10 268.0643 12 NAME: Acetochlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 314.1068 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)(O)CC(=O)N(-c(c(cc1)C)c(c1)CC)COCC INCHI: InChI=1S/C14H21NO5S/c1-4-12-8-6-7-11(3)14(12)15(10-20-5-2)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) INCHIKEY: InChIKey=QMHAHUAQAJVBIW-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C14H21NO5S RETENTIONTIME: 7.7 IONMODE: Negative Links: MassBank EA010352; CAS 187022-11-3; PUBCHEM CID; INCHIKEY HXAIQOCRALNGKB-UHFFFAOYSA-N; CHEMSPIDER 4932268; Comment: PrecursorMz=314.1068, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 314.1067 999 NAME: Acetochlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 314.1068 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)(O)CC(=O)N(-c(c(cc1)C)c(c1)CC)COCC INCHI: InChI=1S/C14H21NO5S/c1-4-12-8-6-7-11(3)14(12)15(10-20-5-2)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) INCHIKEY: InChIKey=QMHAHUAQAJVBIW-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C14H21NO5S RETENTIONTIME: 7.7 IONMODE: Negative Links: MassBank EA010353; CAS 187022-11-3; PUBCHEM CID; INCHIKEY HXAIQOCRALNGKB-UHFFFAOYSA-N; CHEMSPIDER 4932268; Comment: PrecursorMz=314.1068, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 5 76.9705 13 79.9572 29 120.96 64 162.0926 8 314.1066 999 NAME: Acetochlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 314.1068 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)(O)CC(=O)N(-c(c(cc1)C)c(c1)CC)COCC INCHI: InChI=1S/C14H21NO5S/c1-4-12-8-6-7-11(3)14(12)15(10-20-5-2)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) INCHIKEY: InChIKey=QMHAHUAQAJVBIW-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C14H21NO5S RETENTIONTIME: 7.7 IONMODE: Negative Links: MassBank EA010354; CAS 187022-11-3; PUBCHEM CID; INCHIKEY HXAIQOCRALNGKB-UHFFFAOYSA-N; CHEMSPIDER 4932268; Comment: PrecursorMz=314.1068, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 9 76.9701 168 79.9573 999 119.9758 27 120.96 550 135.0814 27 144.0819 40 146.0973 102 162.0924 211 314.1064 539 NAME: Acetochlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 314.1068 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)(O)CC(=O)N(-c(c(cc1)C)c(c1)CC)COCC INCHI: InChI=1S/C14H21NO5S/c1-4-12-8-6-7-11(3)14(12)15(10-20-5-2)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) INCHIKEY: InChIKey=QMHAHUAQAJVBIW-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C14H21NO5S RETENTIONTIME: 7.7 IONMODE: Negative Links: MassBank EA010355; CAS 187022-11-3; PUBCHEM CID; INCHIKEY HXAIQOCRALNGKB-UHFFFAOYSA-N; CHEMSPIDER 4932268; Comment: PrecursorMz=314.1068, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 8 76.9702 131 79.9573 999 119.9766 23 120.9601 173 135.082 17 144.0819 86 146.0972 36 162.0923 83 NAME: Acetochlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 314.1068 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)(O)CC(=O)N(-c(c(cc1)C)c(c1)CC)COCC INCHI: InChI=1S/C14H21NO5S/c1-4-12-8-6-7-11(3)14(12)15(10-20-5-2)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) INCHIKEY: InChIKey=QMHAHUAQAJVBIW-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C14H21NO5S RETENTIONTIME: 7.7 IONMODE: Negative Links: MassBank EA010356; CAS 187022-11-3; PUBCHEM CID; INCHIKEY HXAIQOCRALNGKB-UHFFFAOYSA-N; CHEMSPIDER 4932268; Comment: PrecursorMz=314.1068, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 8 76.9702 118 79.9573 999 93.9732 21 119.9765 13 120.9603 58 134.0981 12 135.0813 13 144.0817 113 NAME: Acetochlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 314.1068 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)(O)CC(=O)N(-c(c(cc1)C)c(c1)CC)COCC INCHI: InChI=1S/C14H21NO5S/c1-4-12-8-6-7-11(3)14(12)15(10-20-5-2)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) INCHIKEY: InChIKey=QMHAHUAQAJVBIW-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C14H21NO5S RETENTIONTIME: 7.7 IONMODE: Negative Links: MassBank EA010357; CAS 187022-11-3; PUBCHEM CID; INCHIKEY HXAIQOCRALNGKB-UHFFFAOYSA-N; CHEMSPIDER 4932268; Comment: PrecursorMz=314.1068, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 3 76.9702 88 79.9573 999 144.0818 70 NAME: Acetochlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 314.1068 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)(O)CC(=O)N(-c(c(cc1)C)c(c1)CC)COCC INCHI: InChI=1S/C14H21NO5S/c1-4-12-8-6-7-11(3)14(12)15(10-20-5-2)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) INCHIKEY: InChIKey=QMHAHUAQAJVBIW-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C14H21NO5S RETENTIONTIME: 7.7 IONMODE: Negative Links: MassBank EA010358; CAS 187022-11-3; PUBCHEM CID; INCHIKEY HXAIQOCRALNGKB-UHFFFAOYSA-N; CHEMSPIDER 4932268; Comment: PrecursorMz=314.1068, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 314.1066 999 NAME: Acetochlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 314.1068 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)(O)CC(=O)N(-c(c(cc1)C)c(c1)CC)COCC INCHI: InChI=1S/C14H21NO5S/c1-4-12-8-6-7-11(3)14(12)15(10-20-5-2)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) INCHIKEY: InChIKey=QMHAHUAQAJVBIW-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C14H21NO5S RETENTIONTIME: 7.7 IONMODE: Negative Links: MassBank EA010359; CAS 187022-11-3; PUBCHEM CID; INCHIKEY HXAIQOCRALNGKB-UHFFFAOYSA-N; CHEMSPIDER 4932268; Comment: PrecursorMz=314.1068, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 5 76.9702 6 79.9572 19 120.9601 44 162.0924 12 314.1066 999 NAME: Acetochlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 314.1068 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)(O)CC(=O)N(-c(c(cc1)C)c(c1)CC)COCC INCHI: InChI=1S/C14H21NO5S/c1-4-12-8-6-7-11(3)14(12)15(10-20-5-2)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) INCHIKEY: InChIKey=QMHAHUAQAJVBIW-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C14H21NO5S RETENTIONTIME: 7.7 IONMODE: Negative Links: MassBank EA010360; CAS 187022-11-3; PUBCHEM CID; INCHIKEY HXAIQOCRALNGKB-UHFFFAOYSA-N; CHEMSPIDER 4932268; Comment: PrecursorMz=314.1068, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 8 76.9702 145 79.9573 999 120.9599 434 135.0814 18 144.0812 31 146.0973 90 162.0923 206 314.1062 511 NAME: Acetochlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 314.1068 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)(O)CC(=O)N(-c(c(cc1)C)c(c1)CC)COCC INCHI: InChI=1S/C14H21NO5S/c1-4-12-8-6-7-11(3)14(12)15(10-20-5-2)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) INCHIKEY: InChIKey=QMHAHUAQAJVBIW-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C14H21NO5S RETENTIONTIME: 7.7 IONMODE: Negative Links: MassBank EA010361; CAS 187022-11-3; PUBCHEM CID; INCHIKEY HXAIQOCRALNGKB-UHFFFAOYSA-N; CHEMSPIDER 4932268; Comment: PrecursorMz=314.1068, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 7 76.9701 91 79.9573 999 120.9601 120 135.0816 16 144.082 79 146.0969 18 162.0923 71 NAME: Acetochlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 314.1068 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)(O)CC(=O)N(-c(c(cc1)C)c(c1)CC)COCC INCHI: InChI=1S/C14H21NO5S/c1-4-12-8-6-7-11(3)14(12)15(10-20-5-2)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) INCHIKEY: InChIKey=QMHAHUAQAJVBIW-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C14H21NO5S RETENTIONTIME: 7.7 IONMODE: Negative Links: MassBank EA010362; CAS 187022-11-3; PUBCHEM CID; INCHIKEY HXAIQOCRALNGKB-UHFFFAOYSA-N; CHEMSPIDER 4932268; Comment: PrecursorMz=314.1068, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 8 76.9701 98 79.9573 999 93.9728 22 120.9603 36 134.0978 13 135.0813 14 144.0817 77 162.0921 11 NAME: Acetochlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 314.1068 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)(O)CC(=O)N(-c(c(cc1)C)c(c1)CC)COCC INCHI: InChI=1S/C14H21NO5S/c1-4-12-8-6-7-11(3)14(12)15(10-20-5-2)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) INCHIKEY: InChIKey=QMHAHUAQAJVBIW-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C14H21NO5S RETENTIONTIME: 7.7 IONMODE: Negative Links: MassBank EA010363; CAS 187022-11-3; PUBCHEM CID; INCHIKEY HXAIQOCRALNGKB-UHFFFAOYSA-N; CHEMSPIDER 4932268; Comment: PrecursorMz=314.1068, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 3 76.9702 48 79.9573 999 144.0818 36 NAME: Acetochlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 314.1068 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)(O)CC(=O)N(-c(c(cc1)C)c(c1)CC)COCC INCHI: InChI=1S/C14H21NO5S/c1-4-12-8-6-7-11(3)14(12)15(10-20-5-2)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) INCHIKEY: InChIKey=QMHAHUAQAJVBIW-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C14H21NO5S RETENTIONTIME: 7.7 IONMODE: Negative Links: MassBank EA010364; CAS 187022-11-3; PUBCHEM CID; INCHIKEY HXAIQOCRALNGKB-UHFFFAOYSA-N; CHEMSPIDER 4932268; Comment: PrecursorMz=314.1068, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 11 119.976 15 120.96 999 135.0814 7 144.0816 36 146.0973 63 162.0923 180 175.0763 3 178.0178 4 204.1027 12 256.0646 6 268.0647 6 NAME: Fluazinam; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 462.9441 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: n1cc(C(F)(F)F)cc(Cl)c1Nc1c([N+]([O-])=O)c(Cl)c(C(F)(F)F)cc1[N+]([O-])=O INCHI: InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23) INCHIKEY: InChIKey=OLAOYPRJVHUHCF-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C13H4Cl2F6N4O4 RETENTIONTIME: 15.9 IONMODE: Negative Links: MassBank EA011951; CAS 79622-59-6; PUBCHEM CID; INCHIKEY UZCGKGPEKUCDTF-UHFFFAOYSA-N; CHEMSPIDER 82831; Comment: PrecursorMz=462.9441, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 4 386.9529 184 397.9771 999 404.9502 2 415.9431 666 NAME: Fluazinam; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 462.9441 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: n1cc(C(F)(F)F)cc(Cl)c1Nc1c([N+]([O-])=O)c(Cl)c(C(F)(F)F)cc1[N+]([O-])=O INCHI: InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23) INCHIKEY: InChIKey=OLAOYPRJVHUHCF-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C13H4Cl2F6N4O4 RETENTIONTIME: 15.9 IONMODE: Negative Links: MassBank EA011952; CAS 79622-59-6; PUBCHEM CID; INCHIKEY UZCGKGPEKUCDTF-UHFFFAOYSA-N; CHEMSPIDER 82831; Comment: PrecursorMz=462.9441, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 3 397.9776 188 415.9442 149 462.9447 999 NAME: Fluazinam; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 462.9441 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: n1cc(C(F)(F)F)cc(Cl)c1Nc1c([N+]([O-])=O)c(Cl)c(C(F)(F)F)cc1[N+]([O-])=O INCHI: InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23) INCHIKEY: InChIKey=OLAOYPRJVHUHCF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C13H4Cl2F6N4O4 RETENTIONTIME: 15.9 IONMODE: Negative Links: MassBank EA011953; CAS 79622-59-6; PUBCHEM CID; INCHIKEY UZCGKGPEKUCDTF-UHFFFAOYSA-N; CHEMSPIDER 82831; Comment: PrecursorMz=462.9441, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 397.978 283 415.9442 999 NAME: Fluazinam; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 462.9441 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: n1cc(C(F)(F)F)cc(Cl)c1Nc1c([N+]([O-])=O)c(Cl)c(C(F)(F)F)cc1[N+]([O-])=O INCHI: InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23) INCHIKEY: InChIKey=OLAOYPRJVHUHCF-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C13H4Cl2F6N4O4 RETENTIONTIME: 15.9 IONMODE: Negative Links: MassBank EA011954; CAS 79622-59-6; PUBCHEM CID; INCHIKEY UZCGKGPEKUCDTF-UHFFFAOYSA-N; CHEMSPIDER 82831; Comment: PrecursorMz=462.9441, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 1 415.9433 999 NAME: Fluazinam; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 462.9441 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: n1cc(C(F)(F)F)cc(Cl)c1Nc1c([N+]([O-])=O)c(Cl)c(C(F)(F)F)cc1[N+]([O-])=O INCHI: InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23) INCHIKEY: InChIKey=OLAOYPRJVHUHCF-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C13H4Cl2F6N4O4 RETENTIONTIME: 15.9 IONMODE: Negative Links: MassBank EA011955; CAS 79622-59-6; PUBCHEM CID; INCHIKEY UZCGKGPEKUCDTF-UHFFFAOYSA-N; CHEMSPIDER 82831; Comment: PrecursorMz=462.9441, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 334.9807 999 NAME: Fluazinam; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 462.9441 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: n1cc(C(F)(F)F)cc(Cl)c1Nc1c([N+]([O-])=O)c(Cl)c(C(F)(F)F)cc1[N+]([O-])=O INCHI: InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23) INCHIKEY: InChIKey=OLAOYPRJVHUHCF-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C13H4Cl2F6N4O4 RETENTIONTIME: 15.9 IONMODE: Negative Links: MassBank EA011956; CAS 79622-59-6; PUBCHEM CID; INCHIKEY UZCGKGPEKUCDTF-UHFFFAOYSA-N; CHEMSPIDER 82831; Comment: PrecursorMz=462.9441, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 334.9817 999 NAME: Fluazinam; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 462.9441 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: n1cc(C(F)(F)F)cc(Cl)c1Nc1c([N+]([O-])=O)c(Cl)c(C(F)(F)F)cc1[N+]([O-])=O INCHI: InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23) INCHIKEY: InChIKey=OLAOYPRJVHUHCF-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C13H4Cl2F6N4O4 RETENTIONTIME: 15.9 IONMODE: Negative Links: MassBank EA011958; CAS 79622-59-6; PUBCHEM CID; INCHIKEY UZCGKGPEKUCDTF-UHFFFAOYSA-N; CHEMSPIDER 82831; Comment: PrecursorMz=462.9441, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 3 397.9772 178 415.9438 152 462.9443 999 NAME: Fluazinam; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 462.9441 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: n1cc(C(F)(F)F)cc(Cl)c1Nc1c([N+]([O-])=O)c(Cl)c(C(F)(F)F)cc1[N+]([O-])=O INCHI: InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23) INCHIKEY: InChIKey=OLAOYPRJVHUHCF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C13H4Cl2F6N4O4 RETENTIONTIME: 15.9 IONMODE: Negative Links: MassBank EA011959; CAS 79622-59-6; PUBCHEM CID; INCHIKEY UZCGKGPEKUCDTF-UHFFFAOYSA-N; CHEMSPIDER 82831; Comment: PrecursorMz=462.9441, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 397.9771 248 415.9429 999 NAME: Fluazinam; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 462.9441 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: n1cc(C(F)(F)F)cc(Cl)c1Nc1c([N+]([O-])=O)c(Cl)c(C(F)(F)F)cc1[N+]([O-])=O INCHI: InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23) INCHIKEY: InChIKey=OLAOYPRJVHUHCF-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C13H4Cl2F6N4O4 RETENTIONTIME: 15.9 IONMODE: Negative Links: MassBank EA011960; CAS 79622-59-6; PUBCHEM CID; INCHIKEY UZCGKGPEKUCDTF-UHFFFAOYSA-N; CHEMSPIDER 82831; Comment: PrecursorMz=462.9441, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 4 369.9513 181 385.9453 151 386.9539 189 415.9432 999 NAME: Fluazinam; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 462.9441 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: n1cc(C(F)(F)F)cc(Cl)c1Nc1c([N+]([O-])=O)c(Cl)c(C(F)(F)F)cc1[N+]([O-])=O INCHI: InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23) INCHIKEY: InChIKey=OLAOYPRJVHUHCF-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C13H4Cl2F6N4O4 RETENTIONTIME: 15.9 IONMODE: Negative Links: MassBank EA011961; CAS 79622-59-6; PUBCHEM CID; INCHIKEY UZCGKGPEKUCDTF-UHFFFAOYSA-N; CHEMSPIDER 82831; Comment: PrecursorMz=462.9441, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 334.9817 999 NAME: Fluazinam; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 462.9441 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: n1cc(C(F)(F)F)cc(Cl)c1Nc1c([N+]([O-])=O)c(Cl)c(C(F)(F)F)cc1[N+]([O-])=O INCHI: InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23) INCHIKEY: InChIKey=OLAOYPRJVHUHCF-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C13H4Cl2F6N4O4 RETENTIONTIME: 15.9 IONMODE: Negative Links: MassBank EA011962; CAS 79622-59-6; PUBCHEM CID; INCHIKEY UZCGKGPEKUCDTF-UHFFFAOYSA-N; CHEMSPIDER 82831; Comment: PrecursorMz=462.9441, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 334.981 999 NAME: Fluazinam; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 462.9441 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: n1cc(C(F)(F)F)cc(Cl)c1Nc1c([N+]([O-])=O)c(Cl)c(C(F)(F)F)cc1[N+]([O-])=O INCHI: InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23) INCHIKEY: InChIKey=OLAOYPRJVHUHCF-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C13H4Cl2F6N4O4 RETENTIONTIME: 15.9 IONMODE: Negative Links: MassBank EA011963; CAS 79622-59-6; PUBCHEM CID; INCHIKEY UZCGKGPEKUCDTF-UHFFFAOYSA-N; CHEMSPIDER 82831; Comment: PrecursorMz=462.9441, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 397.9788 999 NAME: Fluazinam; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 462.9441 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: n1cc(C(F)(F)F)cc(Cl)c1Nc1c([N+]([O-])=O)c(Cl)c(C(F)(F)F)cc1[N+]([O-])=O INCHI: InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23) INCHIKEY: InChIKey=OLAOYPRJVHUHCF-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C13H4Cl2F6N4O4 RETENTIONTIME: 15.9 IONMODE: Negative Links: MassBank EA011964; CAS 79622-59-6; PUBCHEM CID; INCHIKEY UZCGKGPEKUCDTF-UHFFFAOYSA-N; CHEMSPIDER 82831; Comment: PrecursorMz=462.9441, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 5 369.9498 1 386.953 170 397.977 999 404.9511 2 415.943 668 NAME: Thifensulfuron-methyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 386.0234 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=OLAOYPRJVHUHCF-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C12H13N5O6S2 RETENTIONTIME: 6.9 IONMODE: Negative Links: MassBank EA012451; CAS 79277-27-3; KEGG C10957; PUBCHEM CID; INCHIKEY AHTPATJNIAFOLR-UHFFFAOYSA-N; CHEMSPIDER 66325; Comment: PrecursorMz=386.0234, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 4 139.0627 999 187.9484 245 219.9746 931 245.9537 83 NAME: Thifensulfuron-methyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 386.0234 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IOJUPLGTWVMSFF-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C12H13N5O6S2 RETENTIONTIME: 6.9 IONMODE: Negative Links: MassBank EA012452; CAS 79277-27-3; KEGG C10957; PUBCHEM CID; INCHIKEY AHTPATJNIAFOLR-UHFFFAOYSA-N; CHEMSPIDER 66325; Comment: PrecursorMz=386.0234, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 5 139.0628 999 187.9486 24 219.9746 56 245.9536 25 386.024 170 NAME: Thifensulfuron-methyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 386.0234 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IOJUPLGTWVMSFF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C12H13N5O6S2 RETENTIONTIME: 6.9 IONMODE: Negative Links: MassBank EA012453; CAS 79277-27-3; KEGG C10957; PUBCHEM CID; INCHIKEY AHTPATJNIAFOLR-UHFFFAOYSA-N; CHEMSPIDER 66325; Comment: PrecursorMz=386.0234, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 4 139.0629 999 187.9488 19 219.9747 12 245.9542 21 NAME: Thifensulfuron-methyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 386.0234 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IOJUPLGTWVMSFF-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C12H13N5O6S2 RETENTIONTIME: 6.9 IONMODE: Negative Links: MassBank EA012454; CAS 79277-27-3; KEGG C10957; PUBCHEM CID; INCHIKEY AHTPATJNIAFOLR-UHFFFAOYSA-N; CHEMSPIDER 66325; Comment: PrecursorMz=386.0234, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 5 82.0413 6 107.0365 13 139.0628 999 187.9485 25 245.9531 4 NAME: Thifensulfuron-methyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 386.0234 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IOJUPLGTWVMSFF-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C12H13N5O6S2 RETENTIONTIME: 6.9 IONMODE: Negative Links: MassBank EA012455; CAS 79277-27-3; KEGG C10957; PUBCHEM CID; INCHIKEY AHTPATJNIAFOLR-UHFFFAOYSA-N; CHEMSPIDER 66325; Comment: PrecursorMz=386.0234, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 8 65.0147 5 66.0098 18 82.0412 30 107.0365 88 109.052 14 124.039 7 139.0628 999 187.9485 21 NAME: Thifensulfuron-methyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 386.0234 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IOJUPLGTWVMSFF-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C12H13N5O6S2 RETENTIONTIME: 6.9 IONMODE: Negative Links: MassBank EA012456; CAS 79277-27-3; KEGG C10957; PUBCHEM CID; INCHIKEY AHTPATJNIAFOLR-UHFFFAOYSA-N; CHEMSPIDER 66325; Comment: PrecursorMz=386.0234, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 8 65.0146 49 66.0099 119 82.0412 63 107.0365 389 109.0519 26 124.0388 28 125.0468 15 139.0628 999 NAME: Thifensulfuron-methyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 386.0234 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IOJUPLGTWVMSFF-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C12H13N5O6S2 RETENTIONTIME: 6.9 IONMODE: Negative Links: MassBank EA012457; CAS 79277-27-3; KEGG C10957; PUBCHEM CID; INCHIKEY AHTPATJNIAFOLR-UHFFFAOYSA-N; CHEMSPIDER 66325; Comment: PrecursorMz=386.0234, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 8 65.0146 205 66.0099 351 82.0412 110 107.0365 999 109.0522 38 124.0394 52 125.0467 90 139.0627 790 NAME: Thifensulfuron-methyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 386.0234 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IOJUPLGTWVMSFF-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C12H13N5O6S2 RETENTIONTIME: 6.9 IONMODE: Negative Links: MassBank EA012458; CAS 79277-27-3; KEGG C10957; PUBCHEM CID; INCHIKEY AHTPATJNIAFOLR-UHFFFAOYSA-N; CHEMSPIDER 66325; Comment: PrecursorMz=386.0234, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 6 82.041 2 139.0628 999 187.9483 18 219.9746 48 245.9538 17 386.0236 147 NAME: Thifensulfuron-methyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 386.0234 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IOJUPLGTWVMSFF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C12H13N5O6S2 RETENTIONTIME: 6.9 IONMODE: Negative Links: MassBank EA012459; CAS 79277-27-3; KEGG C10957; PUBCHEM CID; INCHIKEY AHTPATJNIAFOLR-UHFFFAOYSA-N; CHEMSPIDER 66325; Comment: PrecursorMz=386.0234, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 4 139.0628 999 187.9485 16 219.975 9 245.9537 14 NAME: Thifensulfuron-methyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 386.0234 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IOJUPLGTWVMSFF-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C12H13N5O6S2 RETENTIONTIME: 6.9 IONMODE: Negative Links: MassBank EA012460; CAS 79277-27-3; KEGG C10957; PUBCHEM CID; INCHIKEY AHTPATJNIAFOLR-UHFFFAOYSA-N; CHEMSPIDER 66325; Comment: PrecursorMz=386.0234, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 6 82.0408 3 107.0365 8 124.0391 2 139.0628 999 187.9482 16 245.954 3 NAME: Thifensulfuron-methyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 386.0234 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IOJUPLGTWVMSFF-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C12H13N5O6S2 RETENTIONTIME: 6.9 IONMODE: Negative Links: MassBank EA012461; CAS 79277-27-3; KEGG C10957; PUBCHEM CID; INCHIKEY AHTPATJNIAFOLR-UHFFFAOYSA-N; CHEMSPIDER 66325; Comment: PrecursorMz=386.0234, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 8 65.0146 8 66.0099 16 82.0412 18 107.0365 60 109.0523 11 125.0468 4 139.0627 999 187.9481 18 NAME: Thifensulfuron-methyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 386.0234 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IOJUPLGTWVMSFF-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C12H13N5O6S2 RETENTIONTIME: 6.9 IONMODE: Negative Links: MassBank EA012462; CAS 79277-27-3; KEGG C10957; PUBCHEM CID; INCHIKEY AHTPATJNIAFOLR-UHFFFAOYSA-N; CHEMSPIDER 66325; Comment: PrecursorMz=386.0234, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 6 65.0147 54 66.0098 99 82.0411 58 107.0363 245 125.0473 24 139.0627 999 NAME: Thifensulfuron-methyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 386.0234 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IOJUPLGTWVMSFF-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C12H13N5O6S2 RETENTIONTIME: 6.9 IONMODE: Negative Links: MassBank EA012463; CAS 79277-27-3; KEGG C10957; PUBCHEM CID; INCHIKEY AHTPATJNIAFOLR-UHFFFAOYSA-N; CHEMSPIDER 66325; Comment: PrecursorMz=386.0234, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 5 65.0147 183 66.01 326 82.041 93 107.0362 969 139.0625 999 NAME: Thifensulfuron-methyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 386.0234 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PORQOHRXAJJKGK-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C12H13N5O6S2 RETENTIONTIME: 6.9 IONMODE: Negative Links: MassBank EA012464; CAS 79277-27-3; KEGG C10957; PUBCHEM CID; INCHIKEY AHTPATJNIAFOLR-UHFFFAOYSA-N; CHEMSPIDER 66325; Comment: PrecursorMz=386.0234, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 4 139.0627 999 187.9483 222 219.9745 975 245.9538 55 NAME: Metsulfuron-methyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 380.067 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=PORQOHRXAJJKGK-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C14H15N5O6S RETENTIONTIME: 7.1 IONMODE: Negative Links: MassBank EA012851; CAS 74223-64-6; KEGG C10946; PUBCHEM CID; INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N; CHEMSPIDER 47883; Comment: PrecursorMz=380.067, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 3 139.0627 999 181.992 674 214.0182 222 NAME: Metsulfuron-methyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 380.067 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=PORQOHRXAJJKGK-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C14H15N5O6S RETENTIONTIME: 7.1 IONMODE: Negative Links: MassBank EA012852; CAS 74223-64-6; KEGG C10946; PUBCHEM CID; INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N; CHEMSPIDER 47883; Comment: PrecursorMz=380.067, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 4 107.0367 3 139.0629 999 181.9921 66 380.0677 138 NAME: Metsulfuron-methyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 380.067 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=PORQOHRXAJJKGK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C14H15N5O6S RETENTIONTIME: 7.1 IONMODE: Negative Links: MassBank EA012853; CAS 74223-64-6; KEGG C10946; PUBCHEM CID; INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N; CHEMSPIDER 47883; Comment: PrecursorMz=380.067, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 139.0629 999 181.9917 27 NAME: Metsulfuron-methyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 380.067 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=PORQOHRXAJJKGK-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C14H15N5O6S RETENTIONTIME: 7.1 IONMODE: Negative Links: MassBank EA012854; CAS 74223-64-6; KEGG C10946; PUBCHEM CID; INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N; CHEMSPIDER 47883; Comment: PrecursorMz=380.067, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 5 82.0411 4 107.0366 12 109.0524 4 139.0628 999 181.9921 22 NAME: Metsulfuron-methyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 380.067 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=PORQOHRXAJJKGK-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C14H15N5O6S RETENTIONTIME: 7.1 IONMODE: Negative Links: MassBank EA012855; CAS 74223-64-6; KEGG C10946; PUBCHEM CID; INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N; CHEMSPIDER 47883; Comment: PrecursorMz=380.067, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 7 65.0144 5 66.01 19 82.0413 34 107.0365 81 109.0522 15 139.0628 999 181.9921 23 NAME: Metsulfuron-methyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 380.067 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=PORQOHRXAJJKGK-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C14H15N5O6S RETENTIONTIME: 7.1 IONMODE: Negative Links: MassBank EA012856; CAS 74223-64-6; KEGG C10946; PUBCHEM CID; INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N; CHEMSPIDER 47883; Comment: PrecursorMz=380.067, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 9 65.0146 38 66.0098 106 82.0412 69 107.0365 325 109.052 29 124.0395 14 125.0474 27 139.0627 999 181.992 23 NAME: Metsulfuron-methyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 380.067 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=PORQOHRXAJJKGK-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C14H15N5O6S RETENTIONTIME: 7.1 IONMODE: Negative Links: MassBank EA012857; CAS 74223-64-6; KEGG C10946; PUBCHEM CID; INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N; CHEMSPIDER 47883; Comment: PrecursorMz=380.067, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 7 65.0146 238 66.0099 351 82.0411 102 107.0365 999 109.0518 44 124.0392 40 139.0627 858 NAME: Metsulfuron-methyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 380.067 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=PORQOHRXAJJKGK-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C14H15N5O6S RETENTIONTIME: 7.1 IONMODE: Negative Links: MassBank EA012858; CAS 74223-64-6; KEGG C10946; PUBCHEM CID; INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N; CHEMSPIDER 47883; Comment: PrecursorMz=380.067, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 4 139.0628 999 181.9917 48 214.0182 5 380.0672 111 NAME: Metsulfuron-methyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 380.067 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=PORQOHRXAJJKGK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C14H15N5O6S RETENTIONTIME: 7.1 IONMODE: Negative Links: MassBank EA012859; CAS 74223-64-6; KEGG C10946; PUBCHEM CID; INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N; CHEMSPIDER 47883; Comment: PrecursorMz=380.067, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 3 82.0414 2 139.0628 999 181.9922 20 NAME: Metsulfuron-methyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 380.067 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=PORQOHRXAJJKGK-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C14H15N5O6S RETENTIONTIME: 7.1 IONMODE: Negative Links: MassBank EA012860; CAS 74223-64-6; KEGG C10946; PUBCHEM CID; INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N; CHEMSPIDER 47883; Comment: PrecursorMz=380.067, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 5 82.0412 5 107.0364 7 109.0523 2 139.0628 999 181.9917 17 NAME: Metsulfuron-methyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 380.067 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=PORQOHRXAJJKGK-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C14H15N5O6S RETENTIONTIME: 7.1 IONMODE: Negative Links: MassBank EA012861; CAS 74223-64-6; KEGG C10946; PUBCHEM CID; INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N; CHEMSPIDER 47883; Comment: PrecursorMz=380.067, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 8 65.0146 5 66.0099 14 82.0413 22 107.0365 54 109.0516 8 124.0392 7 139.0628 999 181.9921 21 NAME: Metsulfuron-methyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 380.067 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=PORQOHRXAJJKGK-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C14H15N5O6S RETENTIONTIME: 7.1 IONMODE: Negative Links: MassBank EA012862; CAS 74223-64-6; KEGG C10946; PUBCHEM CID; INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N; CHEMSPIDER 47883; Comment: PrecursorMz=380.067, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 9 65.0146 30 66.0099 81 82.0409 36 107.0364 328 109.0516 25 124.0388 20 125.0469 22 139.0626 999 181.9921 17 NAME: Metsulfuron-methyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 380.067 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=PORQOHRXAJJKGK-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C14H15N5O6S RETENTIONTIME: 7.1 IONMODE: Negative Links: MassBank EA012863; CAS 74223-64-6; KEGG C10946; PUBCHEM CID; INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N; CHEMSPIDER 47883; Comment: PrecursorMz=380.067, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 5 65.0145 140 66.0099 504 107.0364 999 125.0473 153 139.0628 930 NAME: Metsulfuron-methyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 380.067 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=BCQMBFHBDZVHKU-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C14H15N5O6S RETENTIONTIME: 7.1 IONMODE: Negative Links: MassBank EA012864; CAS 74223-64-6; KEGG C10946; PUBCHEM CID; INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N; CHEMSPIDER 47883; Comment: PrecursorMz=380.067, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 3 139.0627 999 181.9919 691 214.0181 217 NAME: Nicosulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 409.0936 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BCQMBFHBDZVHKU-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C15H18N6O6S RETENTIONTIME: 7 IONMODE: Negative Links: MassBank EA012951; CAS 111991-09-4; KEGG C10949; PUBCHEM CID; INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N; CHEMSPIDER 66024; Comment: PrecursorMz=409.0936, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 15 122.0364 4 139.0392 4 146.0725 2 147.0566 7 149.0596 2 154.0625 293 162.0676 12 164.0833 35 179.0575 11 182.9872 25 210.0345 68 211.0186 18 228.045 999 254.0242 870 302.1257 27 NAME: Nicosulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 409.0936 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BCQMBFHBDZVHKU-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C15H18N6O6S RETENTIONTIME: 7 IONMODE: Negative Links: MassBank EA012952; CAS 111991-09-4; KEGG C10949; PUBCHEM CID; INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N; CHEMSPIDER 66024; Comment: PrecursorMz=409.0936, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 7 65.0143 10 122.0378 8 154.0625 999 210.0347 19 228.0451 359 254.0245 233 409.0943 900 NAME: Nicosulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 409.0936 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BCQMBFHBDZVHKU-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C15H18N6O6S RETENTIONTIME: 7 IONMODE: Negative Links: MassBank EA012953; CAS 111991-09-4; KEGG C10949; PUBCHEM CID; INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N; CHEMSPIDER 66024; Comment: PrecursorMz=409.0936, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 8 65.0146 6 122.0365 7 139.0389 9 154.0626 999 164.083 18 210.0346 15 228.0452 88 254.0251 24 NAME: Nicosulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 409.0936 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BCQMBFHBDZVHKU-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C15H18N6O6S RETENTIONTIME: 7 IONMODE: Negative Links: MassBank EA012954; CAS 111991-09-4; KEGG C10949; PUBCHEM CID; INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N; CHEMSPIDER 66024; Comment: PrecursorMz=409.0936, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 12 65.0146 33 65.9986 20 93.0456 5 94.0302 8 107.0127 13 122.0362 45 124.0519 11 139.0389 33 147.057 6 154.0626 999 164.0832 22 182.9874 14 NAME: Nicosulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 409.0936 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BCQMBFHBDZVHKU-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C15H18N6O6S RETENTIONTIME: 7 IONMODE: Negative Links: MassBank EA012955; CAS 111991-09-4; KEGG C10949; PUBCHEM CID; INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N; CHEMSPIDER 66024; Comment: PrecursorMz=409.0936, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 12 64.0068 10 65.0146 151 65.9987 173 82.0174 16 90.01 21 94.0302 23 97.0411 15 107.0129 76 122.0364 285 124.0519 50 139.039 183 154.0626 999 NAME: Nicosulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 409.0936 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BCQMBFHBDZVHKU-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C15H18N6O6S RETENTIONTIME: 7 IONMODE: Negative Links: MassBank EA012956; CAS 111991-09-4; KEGG C10949; PUBCHEM CID; INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N; CHEMSPIDER 66024; Comment: PrecursorMz=409.0936, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 11 64.0068 97 65.0146 425 65.9986 999 82.0175 52 90.01 91 93.0461 54 107.0127 354 122.0363 916 124.0517 40 139.0388 520 154.0627 707 NAME: Nicosulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 409.0936 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BCQMBFHBDZVHKU-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C15H18N6O6S RETENTIONTIME: 7 IONMODE: Negative Links: MassBank EA012957; CAS 111991-09-4; KEGG C10949; PUBCHEM CID; INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N; CHEMSPIDER 66024; Comment: PrecursorMz=409.0936, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 8 64.0068 78 65.0147 228 65.9987 999 82.017 38 107.0127 256 122.0362 426 139.0391 103 154.0624 95 NAME: Nicosulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 409.0936 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BCQMBFHBDZVHKU-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C15H18N6O6S RETENTIONTIME: 7 IONMODE: Negative Links: MassBank EA012958; CAS 111991-09-4; KEGG C10949; PUBCHEM CID; INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N; CHEMSPIDER 66024; Comment: PrecursorMz=409.0936, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 4 154.0625 999 228.045 292 254.0243 211 409.094 780 NAME: Nicosulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 409.0936 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BCQMBFHBDZVHKU-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C15H18N6O6S RETENTIONTIME: 7 IONMODE: Negative Links: MassBank EA012959; CAS 111991-09-4; KEGG C10949; PUBCHEM CID; INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N; CHEMSPIDER 66024; Comment: PrecursorMz=409.0936, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 10 65.0148 3 122.0368 3 124.051 3 139.0394 3 154.0626 999 164.0831 13 182.9876 9 210.0341 7 228.0453 70 254.0245 16 NAME: Nicosulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 409.0936 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BCQMBFHBDZVHKU-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C15H18N6O6S RETENTIONTIME: 7 IONMODE: Negative Links: MassBank EA012960; CAS 111991-09-4; KEGG C10949; PUBCHEM CID; INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N; CHEMSPIDER 66024; Comment: PrecursorMz=409.0936, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 12 65.0146 28 65.9984 16 93.0455 5 94.0302 6 107.0128 7 122.0362 34 124.0519 8 139.0389 27 147.056 6 149.0596 5 154.0625 999 182.9871 9 NAME: Nicosulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 409.0936 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BCQMBFHBDZVHKU-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C15H18N6O6S RETENTIONTIME: 7 IONMODE: Negative Links: MassBank EA012961; CAS 111991-09-4; KEGG C10949; PUBCHEM CID; INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N; CHEMSPIDER 66024; Comment: PrecursorMz=409.0936, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 11 65.0146 121 65.9986 165 90.01 28 93.0461 19 94.0299 18 97.041 20 107.0126 86 122.0361 224 124.0518 52 139.039 173 154.0624 999 NAME: Nicosulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 409.0936 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BCQMBFHBDZVHKU-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C15H18N6O6S RETENTIONTIME: 7 IONMODE: Negative Links: MassBank EA012962; CAS 111991-09-4; KEGG C10949; PUBCHEM CID; INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N; CHEMSPIDER 66024; Comment: PrecursorMz=409.0936, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 6 65.0147 370 65.9986 999 107.0125 271 122.0363 845 139.0388 409 154.0623 756 NAME: Nicosulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 409.0936 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BCQMBFHBDZVHKU-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C15H18N6O6S RETENTIONTIME: 7 IONMODE: Negative Links: MassBank EA012963; CAS 111991-09-4; KEGG C10949; PUBCHEM CID; INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N; CHEMSPIDER 66024; Comment: PrecursorMz=409.0936, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 6 64.0066 109 65.0146 182 65.9986 999 107.0127 144 122.0362 232 139.0393 89 NAME: Nicosulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 409.0936 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=OYTCZOJKXCTBHG-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C15H18N6O6S RETENTIONTIME: 7 IONMODE: Negative Links: MassBank EA012964; CAS 111991-09-4; KEGG C10949; PUBCHEM CID; INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N; CHEMSPIDER 66024; Comment: PrecursorMz=409.0936, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 14 122.0366 2 139.0387 3 146.0725 1 147.0566 4 154.0623 283 162.0676 4 164.083 19 179.0577 6 182.987 14 210.0343 36 211.0182 8 228.0448 999 254.024 832 302.1262 15 NAME: Rimsulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 430.0497 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=OYTCZOJKXCTBHG-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C14H17N5O7S2 RETENTIONTIME: 7.9 IONMODE: Negative Links: MassBank EA013051; CAS 122931-48-0; KEGG C10952; PUBCHEM CID; INCHIKEY MEFOUWRMVYJCQC-UHFFFAOYSA-N; CHEMSPIDER 82876; Comment: PrecursorMz=430.0497, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 10 157.0081 7 157.992 54 164.0342 41 179.0577 999 185.0393 7 186.0232 525 231.975 5 249.0013 44 274.9806 137 323.0821 66 NAME: Rimsulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 430.0497 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=OYTCZOJKXCTBHG-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C14H17N5O7S2 RETENTIONTIME: 7.9 IONMODE: Negative Links: MassBank EA013052; CAS 122931-48-0; KEGG C10952; PUBCHEM CID; INCHIKEY MEFOUWRMVYJCQC-UHFFFAOYSA-N; CHEMSPIDER 82876; Comment: PrecursorMz=430.0497, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 9 154.0628 43 157.0075 33 179.0578 999 185.0392 29 186.0235 756 249.001 127 274.981 299 323.0816 56 430.0511 451 NAME: Rimsulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 430.0497 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=OYTCZOJKXCTBHG-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C14H17N5O7S2 RETENTIONTIME: 7.9 IONMODE: Negative Links: MassBank EA013053; CAS 122931-48-0; KEGG C10952; PUBCHEM CID; INCHIKEY MEFOUWRMVYJCQC-UHFFFAOYSA-N; CHEMSPIDER 82876; Comment: PrecursorMz=430.0497, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 9 93.0462 28 154.0626 999 157.0082 291 179.0578 608 185.0394 165 186.0234 758 231.9747 101 249.0017 106 274.9809 261 NAME: Rimsulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 430.0497 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=OYTCZOJKXCTBHG-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C14H17N5O7S2 RETENTIONTIME: 7.9 IONMODE: Negative Links: MassBank EA013054; CAS 122931-48-0; KEGG C10952; PUBCHEM CID; INCHIKEY MEFOUWRMVYJCQC-UHFFFAOYSA-N; CHEMSPIDER 82876; Comment: PrecursorMz=430.0497, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 11 65.0144 34 65.9986 24 93.0462 66 109.0174 25 122.0361 55 139.0394 27 154.0625 999 157.008 343 157.9923 123 179.0578 148 186.0236 220 NAME: Rimsulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 430.0497 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=OYTCZOJKXCTBHG-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C14H17N5O7S2 RETENTIONTIME: 7.9 IONMODE: Negative Links: MassBank EA013055; CAS 122931-48-0; KEGG C10952; PUBCHEM CID; INCHIKEY MEFOUWRMVYJCQC-UHFFFAOYSA-N; CHEMSPIDER 82876; Comment: PrecursorMz=430.0497, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 12 65.0146 149 65.9985 244 93.0458 290 94.0303 66 107.0126 99 109.0174 69 122.0364 205 154.0625 999 157.0081 283 157.9919 122 164.0341 64 186.0226 56 NAME: Rimsulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 430.0497 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=OYTCZOJKXCTBHG-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C14H17N5O7S2 RETENTIONTIME: 7.9 IONMODE: Negative Links: MassBank EA013056; CAS 122931-48-0; KEGG C10952; PUBCHEM CID; INCHIKEY MEFOUWRMVYJCQC-UHFFFAOYSA-N; CHEMSPIDER 82876; Comment: PrecursorMz=430.0497, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 8 65.0145 320 65.9986 966 93.0459 976 94.0294 181 107.0129 306 122.0362 999 139.0384 373 154.0629 642 NAME: Rimsulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 430.0497 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=OYTCZOJKXCTBHG-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C14H17N5O7S2 RETENTIONTIME: 7.9 IONMODE: Negative Links: MassBank EA013057; CAS 122931-48-0; KEGG C10952; PUBCHEM CID; INCHIKEY MEFOUWRMVYJCQC-UHFFFAOYSA-N; CHEMSPIDER 82876; Comment: PrecursorMz=430.0497, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 5 65.0143 424 65.9985 999 93.046 613 107.0127 301 122.0364 487 NAME: Rimsulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 430.0497 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=OYTCZOJKXCTBHG-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C14H17N5O7S2 RETENTIONTIME: 7.9 IONMODE: Negative Links: MassBank EA013058; CAS 122931-48-0; KEGG C10952; PUBCHEM CID; INCHIKEY MEFOUWRMVYJCQC-UHFFFAOYSA-N; CHEMSPIDER 82876; Comment: PrecursorMz=430.0497, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 7 154.0618 40 179.0576 999 186.0231 843 249.0013 105 274.9803 301 323.0829 62 430.0494 433 NAME: Rimsulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 430.0497 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=OYTCZOJKXCTBHG-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C14H17N5O7S2 RETENTIONTIME: 7.9 IONMODE: Negative Links: MassBank EA013059; CAS 122931-48-0; KEGG C10952; PUBCHEM CID; INCHIKEY MEFOUWRMVYJCQC-UHFFFAOYSA-N; CHEMSPIDER 82876; Comment: PrecursorMz=430.0497, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 8 154.0624 999 157.0079 272 179.0577 619 185.0392 193 186.0231 747 231.974 97 249.0018 91 274.9799 277 NAME: Rimsulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 430.0497 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=OYTCZOJKXCTBHG-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C14H17N5O7S2 RETENTIONTIME: 7.9 IONMODE: Negative Links: MassBank EA013060; CAS 122931-48-0; KEGG C10952; PUBCHEM CID; INCHIKEY MEFOUWRMVYJCQC-UHFFFAOYSA-N; CHEMSPIDER 82876; Comment: PrecursorMz=430.0497, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 4 154.0624 999 157.0081 391 157.9922 51 186.0233 187 NAME: Rimsulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 430.0497 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=OYTCZOJKXCTBHG-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C14H17N5O7S2 RETENTIONTIME: 7.9 IONMODE: Negative Links: MassBank EA013061; CAS 122931-48-0; KEGG C10952; PUBCHEM CID; INCHIKEY MEFOUWRMVYJCQC-UHFFFAOYSA-N; CHEMSPIDER 82876; Comment: PrecursorMz=430.0497, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 7 65.0145 203 93.0459 297 122.0363 251 139.0387 229 154.0624 999 157.0077 453 157.992 161 NAME: Rimsulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 430.0497 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=OYTCZOJKXCTBHG-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C14H17N5O7S2 RETENTIONTIME: 7.9 IONMODE: Negative Links: MassBank EA013062; CAS 122931-48-0; KEGG C10952; PUBCHEM CID; INCHIKEY MEFOUWRMVYJCQC-UHFFFAOYSA-N; CHEMSPIDER 82876; Comment: PrecursorMz=430.0497, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 6 65.9985 740 93.0461 999 94.03 308 122.0362 661 139.0388 319 154.0626 742 NAME: Rimsulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 430.0497 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=OYTCZOJKXCTBHG-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C14H17N5O7S2 RETENTIONTIME: 7.9 IONMODE: Negative Links: MassBank EA013063; CAS 122931-48-0; KEGG C10952; PUBCHEM CID; INCHIKEY MEFOUWRMVYJCQC-UHFFFAOYSA-N; CHEMSPIDER 82876; Comment: PrecursorMz=430.0497, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 2 93.0459 999 94.0298 690 NAME: Rimsulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 430.0497 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=CIGKZVUEZXGYSV-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C14H17N5O7S2 RETENTIONTIME: 7.9 IONMODE: Negative Links: MassBank EA013064; CAS 122931-48-0; KEGG C10952; PUBCHEM CID; INCHIKEY MEFOUWRMVYJCQC-UHFFFAOYSA-N; CHEMSPIDER 82876; Comment: PrecursorMz=430.0497, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 9 157.0076 3 157.9918 36 164.0342 24 179.0576 999 185.0385 3 186.0231 471 249.0009 16 274.9802 73 323.0819 44 NAME: Fluroxypyr; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 252.9588 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=CIGKZVUEZXGYSV-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C7H5Cl2FN2O3 RETENTIONTIME: 6.9 IONMODE: Negative Links: MassBank EA013451; CAS 69377-81-7; PUBCHEM CID; INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N; CHEMSPIDER 45757; Comment: PrecursorMz=252.9588, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 5 172.9925 15 188.9623 5 194.9535 999 216.9821 72 232.9527 820 NAME: Fluroxypyr; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 252.9588 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=CIGKZVUEZXGYSV-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C7H5Cl2FN2O3 RETENTIONTIME: 6.9 IONMODE: Negative Links: MassBank EA013452; CAS 69377-81-7; PUBCHEM CID; INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N; CHEMSPIDER 45757; Comment: PrecursorMz=252.9588, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 4 194.9533 999 216.9819 47 232.9523 179 252.9588 472 NAME: Fluroxypyr; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 252.9588 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=CIGKZVUEZXGYSV-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C7H5Cl2FN2O3 RETENTIONTIME: 6.9 IONMODE: Negative Links: MassBank EA013453; CAS 69377-81-7; PUBCHEM CID; INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N; CHEMSPIDER 45757; Comment: PrecursorMz=252.9588, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 6 172.9928 6 188.9623 15 194.9534 999 216.9814 33 232.9516 18 252.9586 26 NAME: Fluroxypyr; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 252.9588 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=CIGKZVUEZXGYSV-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C7H5Cl2FN2O3 RETENTIONTIME: 6.9 IONMODE: Negative Links: MassBank EA013454; CAS 69377-81-7; PUBCHEM CID; INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N; CHEMSPIDER 45757; Comment: PrecursorMz=252.9588, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 4 131.9413 27 158.9761 28 174.9469 54 194.9533 999 NAME: Fluroxypyr; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 252.9588 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=CIGKZVUEZXGYSV-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C7H5Cl2FN2O3 RETENTIONTIME: 6.9 IONMODE: Negative Links: MassBank EA013455; CAS 69377-81-7; PUBCHEM CID; INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N; CHEMSPIDER 45757; Comment: PrecursorMz=252.9588, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 5 65.9984 36 131.9412 198 158.9764 123 174.9469 167 194.9532 999 NAME: Fluroxypyr; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 252.9588 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=CIGKZVUEZXGYSV-UHFFFAOYNA-N COLLISIONENERGY: 75 FORMULA: C7H5Cl2FN2O3 RETENTIONTIME: 6.9 IONMODE: Negative Links: MassBank EA013456; CAS 69377-81-7; PUBCHEM CID; INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N; CHEMSPIDER 45757; Comment: PrecursorMz=252.9588, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 6 65.9984 240 95.0048 331 131.9412 889 158.9771 207 174.9469 355 194.9526 999 NAME: Fluroxypyr; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 252.9588 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=CIGKZVUEZXGYSV-UHFFFAOYNA-N COLLISIONENERGY: 90 FORMULA: C7H5Cl2FN2O3 RETENTIONTIME: 6.9 IONMODE: Negative Links: MassBank EA013457; CAS 69377-81-7; PUBCHEM CID; INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N; CHEMSPIDER 45757; Comment: PrecursorMz=252.9588, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 2 95.005 938 131.9412 999 NAME: Fluroxypyr; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 252.9588 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=CIGKZVUEZXGYSV-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C7H5Cl2FN2O3 RETENTIONTIME: 6.9 IONMODE: Negative Links: MassBank EA013458; CAS 69377-81-7; PUBCHEM CID; INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N; CHEMSPIDER 45757; Comment: PrecursorMz=252.9588, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 5 188.9623 7 194.9532 999 216.9822 28 232.9524 168 252.9585 359 NAME: Fluroxypyr; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 252.9588 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=CIGKZVUEZXGYSV-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C7H5Cl2FN2O3 RETENTIONTIME: 6.9 IONMODE: Negative Links: MassBank EA013459; CAS 69377-81-7; PUBCHEM CID; INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N; CHEMSPIDER 45757; Comment: PrecursorMz=252.9588, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 7 172.9922 12 174.9467 9 188.9624 8 194.9533 999 216.9816 18 232.9524 16 252.9592 14 NAME: Fluroxypyr; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 252.9588 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=CIGKZVUEZXGYSV-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C7H5Cl2FN2O3 RETENTIONTIME: 6.9 IONMODE: Negative Links: MassBank EA013460; CAS 69377-81-7; PUBCHEM CID; INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N; CHEMSPIDER 45757; Comment: PrecursorMz=252.9588, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 5 131.941 16 158.9766 18 174.9467 44 194.9532 999 216.983 10 NAME: Fluroxypyr; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 252.9588 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=CIGKZVUEZXGYSV-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C7H5Cl2FN2O3 RETENTIONTIME: 6.9 IONMODE: Negative Links: MassBank EA013461; CAS 69377-81-7; PUBCHEM CID; INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N; CHEMSPIDER 45757; Comment: PrecursorMz=252.9588, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 4 131.9411 139 158.9763 114 174.947 136 194.9532 999 NAME: Fluroxypyr; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 252.9588 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=CIGKZVUEZXGYSV-UHFFFAOYNA-N COLLISIONENERGY: 75 FORMULA: C7H5Cl2FN2O3 RETENTIONTIME: 6.9 IONMODE: Negative Links: MassBank EA013462; CAS 69377-81-7; PUBCHEM CID; INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N; CHEMSPIDER 45757; Comment: PrecursorMz=252.9588, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 4 65.9983 314 131.9411 913 157.9687 373 194.9534 999 NAME: Fluroxypyr; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 252.9588 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=CIGKZVUEZXGYSV-UHFFFAOYNA-N COLLISIONENERGY: 90 FORMULA: C7H5Cl2FN2O3 RETENTIONTIME: 6.9 IONMODE: Negative Links: MassBank EA013463; CAS 69377-81-7; PUBCHEM CID; INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N; CHEMSPIDER 45757; Comment: PrecursorMz=252.9588, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 2 95.0052 999 157.9684 824 NAME: Fluroxypyr; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 252.9588 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=SBZXBUIDTXKZTM-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C7H5Cl2FN2O3 RETENTIONTIME: 6.9 IONMODE: Negative Links: MassBank EA013464; CAS 69377-81-7; PUBCHEM CID; INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N; CHEMSPIDER 45757; Comment: PrecursorMz=252.9588, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 4 172.992 3 194.9535 979 216.982 37 232.9527 999 NAME: Carbetamide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 235.1088 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SBZXBUIDTXKZTM-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C12H16N2O3 RETENTIONTIME: 6.5 IONMODE: Negative Links: MassBank EA013651; CAS 16118-49-3; PUBCHEM CID; INCHIKEY AMRQXHFXNZFDCH-UHFFFAOYSA-N; CHEMSPIDER 25761; Comment: PrecursorMz=235.1088, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 116.0718 999 142.051 475 NAME: Carbetamide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 235.1088 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SBZXBUIDTXKZTM-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C12H16N2O3 RETENTIONTIME: 6.5 IONMODE: Negative Links: MassBank EA013652; CAS 16118-49-3; PUBCHEM CID; INCHIKEY AMRQXHFXNZFDCH-UHFFFAOYSA-N; CHEMSPIDER 25761; Comment: PrecursorMz=235.1088, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 116.0717 999 142.0505 39 NAME: Carbetamide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 235.1088 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SBZXBUIDTXKZTM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C12H16N2O3 RETENTIONTIME: 6.5 IONMODE: Negative Links: MassBank EA013653; CAS 16118-49-3; PUBCHEM CID; INCHIKEY AMRQXHFXNZFDCH-UHFFFAOYSA-N; CHEMSPIDER 25761; Comment: PrecursorMz=235.1088, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 116.0718 999 NAME: Carbetamide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 235.1088 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SBZXBUIDTXKZTM-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C12H16N2O3 RETENTIONTIME: 6.5 IONMODE: Negative Links: MassBank EA013654; CAS 16118-49-3; PUBCHEM CID; INCHIKEY AMRQXHFXNZFDCH-UHFFFAOYSA-N; CHEMSPIDER 25761; Comment: PrecursorMz=235.1088, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 72.0456 81 116.0718 999 NAME: Carbetamide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 235.1088 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SBZXBUIDTXKZTM-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C12H16N2O3 RETENTIONTIME: 6.5 IONMODE: Negative Links: MassBank EA013655; CAS 16118-49-3; PUBCHEM CID; INCHIKEY AMRQXHFXNZFDCH-UHFFFAOYSA-N; CHEMSPIDER 25761; Comment: PrecursorMz=235.1088, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 116.0718 999 NAME: Carbetamide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 235.1088 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SBZXBUIDTXKZTM-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C12H16N2O3 RETENTIONTIME: 6.5 IONMODE: Negative Links: MassBank EA013658; CAS 16118-49-3; PUBCHEM CID; INCHIKEY AMRQXHFXNZFDCH-UHFFFAOYSA-N; CHEMSPIDER 25761; Comment: PrecursorMz=235.1088, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 116.0718 999 NAME: Carbetamide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 235.1088 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SBZXBUIDTXKZTM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C12H16N2O3 RETENTIONTIME: 6.5 IONMODE: Negative Links: MassBank EA013659; CAS 16118-49-3; PUBCHEM CID; INCHIKEY AMRQXHFXNZFDCH-UHFFFAOYSA-N; CHEMSPIDER 25761; Comment: PrecursorMz=235.1088, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 72.0456 29 116.0716 999 NAME: Carbetamide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 235.1088 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SBZXBUIDTXKZTM-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C12H16N2O3 RETENTIONTIME: 6.5 IONMODE: Negative Links: MassBank EA013660; CAS 16118-49-3; PUBCHEM CID; INCHIKEY AMRQXHFXNZFDCH-UHFFFAOYSA-N; CHEMSPIDER 25761; Comment: PrecursorMz=235.1088, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 72.0454 48 116.0717 999 NAME: Carbetamide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 235.1088 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SBZXBUIDTXKZTM-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C12H16N2O3 RETENTIONTIME: 6.5 IONMODE: Negative Links: MassBank EA013661; CAS 16118-49-3; PUBCHEM CID; INCHIKEY AMRQXHFXNZFDCH-UHFFFAOYSA-N; CHEMSPIDER 25761; Comment: PrecursorMz=235.1088, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 116.0717 999 NAME: Carbetamide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 235.1088 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SBZXBUIDTXKZTM-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C12H16N2O3 RETENTIONTIME: 6.5 IONMODE: Negative Links: MassBank EA013664; CAS 16118-49-3; PUBCHEM CID; INCHIKEY AMRQXHFXNZFDCH-UHFFFAOYSA-N; CHEMSPIDER 25761; Comment: PrecursorMz=235.1088, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 116.0718 999 142.051 453 NAME: 2-Aminobenzimidazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 132.0567 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SBZXBUIDTXKZTM-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C7H7N3 RETENTIONTIME: 2.6 IONMODE: Negative Links: MassBank EA013851; CAS 934-32-7; CHEBI 27822; KEGG C10901; PUBCHEM CID; INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N; CHEMSPIDER 13035; Comment: PrecursorMz=132.0567, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 132.0568 999 NAME: 2-Aminobenzimidazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 132.0567 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SBZXBUIDTXKZTM-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C7H7N3 RETENTIONTIME: 2.6 IONMODE: Negative Links: MassBank EA013852; CAS 934-32-7; CHEBI 27822; KEGG C10901; PUBCHEM CID; INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N; CHEMSPIDER 13035; Comment: PrecursorMz=132.0567, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 132.0567 999 NAME: 2-Aminobenzimidazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 132.0567 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SBZXBUIDTXKZTM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C7H7N3 RETENTIONTIME: 2.6 IONMODE: Negative Links: MassBank EA013853; CAS 934-32-7; CHEBI 27822; KEGG C10901; PUBCHEM CID; INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N; CHEMSPIDER 13035; Comment: PrecursorMz=132.0567, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 132.0567 999 NAME: 2-Aminobenzimidazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 132.0567 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IQPSEEYGBUAQFF-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C7H7N3 RETENTIONTIME: 2.6 IONMODE: Negative Links: MassBank EA013854; CAS 934-32-7; CHEBI 27822; KEGG C10901; PUBCHEM CID; INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N; CHEMSPIDER 13035; Comment: PrecursorMz=132.0567, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 1 132.0567 999 NAME: 2-Aminobenzimidazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 132.0567 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IQPSEEYGBUAQFF-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C7H7N3 RETENTIONTIME: 2.6 IONMODE: Negative Links: MassBank EA013855; CAS 934-32-7; CHEBI 27822; KEGG C10901; PUBCHEM CID; INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N; CHEMSPIDER 13035; Comment: PrecursorMz=132.0567, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 132.0567 999 NAME: 2-Aminobenzimidazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 132.0567 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IQPSEEYGBUAQFF-UHFFFAOYNA-N COLLISIONENERGY: 75 FORMULA: C7H7N3 RETENTIONTIME: 2.6 IONMODE: Negative Links: MassBank EA013856; CAS 934-32-7; CHEBI 27822; KEGG C10901; PUBCHEM CID; INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N; CHEMSPIDER 13035; Comment: PrecursorMz=132.0567, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 132.0567 999 NAME: 2-Aminobenzimidazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 132.0567 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IQPSEEYGBUAQFF-UHFFFAOYNA-N COLLISIONENERGY: 90 FORMULA: C7H7N3 RETENTIONTIME: 2.6 IONMODE: Negative Links: MassBank EA013857; CAS 934-32-7; CHEBI 27822; KEGG C10901; PUBCHEM CID; INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N; CHEMSPIDER 13035; Comment: PrecursorMz=132.0567, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 132.0567 999 NAME: 2-Aminobenzimidazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 132.0567 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IQPSEEYGBUAQFF-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C7H7N3 RETENTIONTIME: 2.6 IONMODE: Negative Links: MassBank EA013858; CAS 934-32-7; CHEBI 27822; KEGG C10901; PUBCHEM CID; INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N; CHEMSPIDER 13035; Comment: PrecursorMz=132.0567, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 132.0568 999 NAME: 2-Aminobenzimidazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 132.0567 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IQPSEEYGBUAQFF-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C7H7N3 RETENTIONTIME: 2.6 IONMODE: Negative Links: MassBank EA013859; CAS 934-32-7; CHEBI 27822; KEGG C10901; PUBCHEM CID; INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N; CHEMSPIDER 13035; Comment: PrecursorMz=132.0567, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 132.0568 999 NAME: 2-Aminobenzimidazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 132.0567 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IQPSEEYGBUAQFF-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C7H7N3 RETENTIONTIME: 2.6 IONMODE: Negative Links: MassBank EA013860; CAS 934-32-7; CHEBI 27822; KEGG C10901; PUBCHEM CID; INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N; CHEMSPIDER 13035; Comment: PrecursorMz=132.0567, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 1 132.0567 999 NAME: 2-Aminobenzimidazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 132.0567 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IQPSEEYGBUAQFF-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C7H7N3 RETENTIONTIME: 2.6 IONMODE: Negative Links: MassBank EA013861; CAS 934-32-7; CHEBI 27822; KEGG C10901; PUBCHEM CID; INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N; CHEMSPIDER 13035; Comment: PrecursorMz=132.0567, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 132.0567 999 NAME: 2-Aminobenzimidazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 132.0567 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IQPSEEYGBUAQFF-UHFFFAOYNA-N COLLISIONENERGY: 75 FORMULA: C7H7N3 RETENTIONTIME: 2.6 IONMODE: Negative Links: MassBank EA013862; CAS 934-32-7; CHEBI 27822; KEGG C10901; PUBCHEM CID; INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N; CHEMSPIDER 13035; Comment: PrecursorMz=132.0567, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 132.0566 999 NAME: 2-Aminobenzimidazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 132.0567 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IQPSEEYGBUAQFF-UHFFFAOYNA-N COLLISIONENERGY: 90 FORMULA: C7H7N3 RETENTIONTIME: 2.6 IONMODE: Negative Links: MassBank EA013863; CAS 934-32-7; CHEBI 27822; KEGG C10901; PUBCHEM CID; INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N; CHEMSPIDER 13035; Comment: PrecursorMz=132.0567, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 132.0565 999 NAME: 2-Aminobenzimidazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 132.0567 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IQPSEEYGBUAQFF-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C7H7N3 RETENTIONTIME: 2.6 IONMODE: Negative Links: MassBank EA013864; CAS 934-32-7; CHEBI 27822; KEGG C10901; PUBCHEM CID; INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N; CHEMSPIDER 13035; Comment: PrecursorMz=132.0567, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 132.0568 999 NAME: Fluazifop; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 326.0646 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=IQPSEEYGBUAQFF-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C15H12F3NO4 RETENTIONTIME: 10.8 IONMODE: Negative Links: MassBank EA014751; CAS 69335-91-7; PUBCHEM CID; INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N; CHEMSPIDER 82803; Comment: PrecursorMz=326.0646, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 4 162.016 2 253.0363 2 254.0434 999 282.0748 14 NAME: Fluazifop; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 326.0646 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=IQPSEEYGBUAQFF-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C15H12F3NO4 RETENTIONTIME: 10.8 IONMODE: Negative Links: MassBank EA014752; CAS 69335-91-7; PUBCHEM CID; INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N; CHEMSPIDER 82803; Comment: PrecursorMz=326.0646, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 3 71.0139 21 254.0435 999 326.0644 880 NAME: Fluazifop; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 326.0646 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=IQPSEEYGBUAQFF-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C15H12F3NO4 RETENTIONTIME: 10.8 IONMODE: Negative Links: MassBank EA014753; CAS 69335-91-7; PUBCHEM CID; INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N; CHEMSPIDER 82803; Comment: PrecursorMz=326.0646, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 3 71.0138 11 226.0488 18 254.0433 999 NAME: Fluazifop; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 326.0646 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=PNVNVHUZROJLTJ-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C15H12F3NO4 RETENTIONTIME: 10.8 IONMODE: Negative Links: MassBank EA014754; CAS 69335-91-7; PUBCHEM CID; INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N; CHEMSPIDER 82803; Comment: PrecursorMz=326.0646, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 9 71.0136 12 108.0214 38 178.0477 9 199.0244 24 206.0419 43 226.048 256 234.0376 12 253.0359 28 254.0432 999 NAME: Fluazifop; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 326.0646 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=PNVNVHUZROJLTJ-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C15H12F3NO4 RETENTIONTIME: 10.8 IONMODE: Negative Links: MassBank EA014755; CAS 69335-91-7; PUBCHEM CID; INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N; CHEMSPIDER 82803; Comment: PrecursorMz=326.0646, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 18 71.014 53 108.0216 806 150.0356 51 162.0171 120 170.0407 45 178.047 146 186.0367 61 190.0476 79 198.0534 270 199.0251 210 200.0329 64 206.0421 854 210.0539 153 212.032 187 226.0482 999 234.0361 130 253.0355 366 254.0431 936 NAME: Fluazifop; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 326.0646 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=PNVNVHUZROJLTJ-UHFFFAOYNA-N COLLISIONENERGY: 75 FORMULA: C15H12F3NO4 RETENTIONTIME: 10.8 IONMODE: Negative Links: MassBank EA014756; CAS 69335-91-7; PUBCHEM CID; INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N; CHEMSPIDER 82803; Comment: PrecursorMz=326.0646, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 18 108.0216 999 158.0414 109 160.0376 35 162.0172 244 164.0317 34 166.0301 35 170.0412 27 178.0474 207 184.0385 34 186.0356 98 190.0467 22 198.0538 82 206.042 372 210.0535 26 212.0328 56 226.0483 136 253.0351 179 254.0292 31 NAME: Fluazifop; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 326.0646 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=PNVNVHUZROJLTJ-UHFFFAOYNA-N COLLISIONENERGY: 90 FORMULA: C15H12F3NO4 RETENTIONTIME: 10.8 IONMODE: Negative Links: MassBank EA014757; CAS 69335-91-7; PUBCHEM CID; INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N; CHEMSPIDER 82803; Comment: PrecursorMz=326.0646, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 8 108.0216 999 138.0351 96 142.011 53 158.0409 139 162.0172 281 178.0474 133 186.0357 54 206.0425 131 NAME: Fluazifop; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 326.0646 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=PNVNVHUZROJLTJ-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C15H12F3NO4 RETENTIONTIME: 10.8 IONMODE: Negative Links: MassBank EA014758; CAS 69335-91-7; PUBCHEM CID; INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N; CHEMSPIDER 82803; Comment: PrecursorMz=326.0646, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 5 71.0138 18 226.0473 6 254.0432 999 282.0739 8 326.0643 815 NAME: Fluazifop; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 326.0646 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=PNVNVHUZROJLTJ-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C15H12F3NO4 RETENTIONTIME: 10.8 IONMODE: Negative Links: MassBank EA014759; CAS 69335-91-7; PUBCHEM CID; INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N; CHEMSPIDER 82803; Comment: PrecursorMz=326.0646, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 3 71.0138 10 226.0483 16 254.0433 999 NAME: Fluazifop; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 326.0646 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=PNVNVHUZROJLTJ-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C15H12F3NO4 RETENTIONTIME: 10.8 IONMODE: Negative Links: MassBank EA014760; CAS 69335-91-7; PUBCHEM CID; INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N; CHEMSPIDER 82803; Comment: PrecursorMz=326.0646, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 11 71.0138 13 108.0216 33 198.0528 12 199.025 24 206.0419 33 210.0534 24 212.0327 38 226.0483 246 234.0375 15 253.0357 25 254.0433 999 NAME: Fluazifop; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 326.0646 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=PNVNVHUZROJLTJ-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C15H12F3NO4 RETENTIONTIME: 10.8 IONMODE: Negative Links: MassBank EA014761; CAS 69335-91-7; PUBCHEM CID; INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N; CHEMSPIDER 82803; Comment: PrecursorMz=326.0646, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 18 108.0215 785 150.0347 74 160.0374 40 162.0172 135 170.0416 42 178.0474 81 184.0377 77 190.0474 65 198.0535 296 199.025 187 200.032 45 206.0421 779 210.0536 165 212.0328 184 226.0484 999 234.0368 114 253.0352 328 254.0433 863 NAME: Fluazifop; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 326.0646 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=PNVNVHUZROJLTJ-UHFFFAOYNA-N COLLISIONENERGY: 75 FORMULA: C15H12F3NO4 RETENTIONTIME: 10.8 IONMODE: Negative Links: MassBank EA014762; CAS 69335-91-7; PUBCHEM CID; INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N; CHEMSPIDER 82803; Comment: PrecursorMz=326.0646, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 17 108.0216 999 150.0353 27 158.0411 92 162.0171 282 164.0313 58 166.0296 57 170.0404 36 178.0472 233 184.0381 38 186.0353 90 198.0532 129 199.0243 64 206.0419 503 210.0546 30 212.0324 90 226.0482 189 253.0356 151 NAME: Fluazifop; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 326.0646 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=PNVNVHUZROJLTJ-UHFFFAOYNA-N COLLISIONENERGY: 90 FORMULA: C15H12F3NO4 RETENTIONTIME: 10.8 IONMODE: Negative Links: MassBank EA014763; CAS 69335-91-7; PUBCHEM CID; INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N; CHEMSPIDER 82803; Comment: PrecursorMz=326.0646, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 14 108.0215 999 138.0346 77 142.0111 80 158.041 143 162.0171 343 164.0315 79 166.0293 59 178.0469 86 184.0376 34 186.036 65 206.0422 131 226.0474 46 253.0354 54 254.0292 78 NAME: Fluazifop; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 326.0646 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=PNVNVHUZROJLTJ-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C15H12F3NO4 RETENTIONTIME: 10.8 IONMODE: Negative Links: MassBank EA014764; CAS 69335-91-7; PUBCHEM CID; INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N; CHEMSPIDER 82803; Comment: PrecursorMz=326.0646, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 3 253.0355 1 254.0434 999 282.0743 8 NAME: Trinexapac; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 223.0612 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PNVNVHUZROJLTJ-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C11H12O5 RETENTIONTIME: 6.9 IONMODE: Negative Links: MassBank EA015051; CAS 104273-73-6; PUBCHEM CID; INCHIKEY DFFWZNDCNBOKDI-KTKRTIGZSA-N; CHEMSPIDER 10469309; Comment: PrecursorMz=223.0612, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 15 83.0505 15 85.0297 17 93.0348 7 95.014 60 106.0425 29 107.0504 174 109.0296 12 120.0583 26 125.061 32 133.066 20 135.0821 999 137.0246 195 161.0613 12 179.0717 405 205.0508 204 NAME: Trinexapac; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 223.0612 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PNVNVHUZROJLTJ-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C11H12O5 RETENTIONTIME: 6.9 IONMODE: Negative Links: MassBank EA015052; CAS 104273-73-6; PUBCHEM CID; INCHIKEY DFFWZNDCNBOKDI-KTKRTIGZSA-N; CHEMSPIDER 10469309; Comment: PrecursorMz=223.0612, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 3 135.0815 22 179.0712 33 223.0614 999 NAME: Trinexapac; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 223.0612 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PNVNVHUZROJLTJ-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C11H12O5 RETENTIONTIME: 6.9 IONMODE: Negative Links: MassBank EA015053; CAS 104273-73-6; PUBCHEM CID; INCHIKEY DFFWZNDCNBOKDI-KTKRTIGZSA-N; CHEMSPIDER 10469309; Comment: PrecursorMz=223.0612, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 6 95.014 21 125.0609 25 135.0816 223 179.0716 181 205.0508 97 223.0613 999 NAME: Trinexapac; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 223.0612 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=HVBSAKJJOYLTQU-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C11H12O5 RETENTIONTIME: 6.9 IONMODE: Negative Links: MassBank EA015054; CAS 104273-73-6; PUBCHEM CID; INCHIKEY DFFWZNDCNBOKDI-KTKRTIGZSA-N; CHEMSPIDER 10469309; Comment: PrecursorMz=223.0612, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 9 83.0504 187 95.0139 70 107.0506 99 125.061 180 135.0815 999 161.0613 164 179.0714 932 205.0507 466 223.0615 702 NAME: Trinexapac; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 223.0612 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=HVBSAKJJOYLTQU-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C11H12O5 RETENTIONTIME: 6.9 IONMODE: Negative Links: MassBank EA015055; CAS 104273-73-6; PUBCHEM CID; INCHIKEY DFFWZNDCNBOKDI-KTKRTIGZSA-N; CHEMSPIDER 10469309; Comment: PrecursorMz=223.0612, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 10 83.0503 346 95.0141 168 111.045 266 125.0614 289 133.0653 143 135.0816 688 161.0613 245 179.0716 999 205.0503 225 223.061 155 NAME: Trinexapac; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 223.0612 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=HVBSAKJJOYLTQU-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C11H12O5 RETENTIONTIME: 6.9 IONMODE: Negative Links: MassBank EA015057; CAS 104273-73-6; PUBCHEM CID; INCHIKEY DFFWZNDCNBOKDI-KTKRTIGZSA-N; CHEMSPIDER 10469309; Comment: PrecursorMz=223.0612, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 111.0453 999 NAME: Trinexapac; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 223.0612 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=HVBSAKJJOYLTQU-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C11H12O5 RETENTIONTIME: 6.9 IONMODE: Negative Links: MassBank EA015058; CAS 104273-73-6; PUBCHEM CID; INCHIKEY DFFWZNDCNBOKDI-KTKRTIGZSA-N; CHEMSPIDER 10469309; Comment: PrecursorMz=223.0612, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 179.0713 28 223.0614 999 NAME: Trinexapac; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 223.0612 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=HVBSAKJJOYLTQU-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C11H12O5 RETENTIONTIME: 6.9 IONMODE: Negative Links: MassBank EA015059; CAS 104273-73-6; PUBCHEM CID; INCHIKEY DFFWZNDCNBOKDI-KTKRTIGZSA-N; CHEMSPIDER 10469309; Comment: PrecursorMz=223.0612, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 7 107.0504 10 125.0607 27 135.0818 230 137.0242 19 179.0713 174 205.0508 59 223.0614 999 NAME: Trinexapac; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 223.0612 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=HVBSAKJJOYLTQU-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C11H12O5 RETENTIONTIME: 6.9 IONMODE: Negative Links: MassBank EA015060; CAS 104273-73-6; PUBCHEM CID; INCHIKEY DFFWZNDCNBOKDI-KTKRTIGZSA-N; CHEMSPIDER 10469309; Comment: PrecursorMz=223.0612, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 13 83.0503 198 95.0138 56 107.0503 76 109.0299 49 111.0453 67 125.0608 226 133.066 72 135.0815 912 137.0244 49 161.0609 136 179.0714 999 205.0506 436 223.0616 627 NAME: Trinexapac; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 223.0612 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=HVBSAKJJOYLTQU-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C11H12O5 RETENTIONTIME: 6.9 IONMODE: Negative Links: MassBank EA015061; CAS 104273-73-6; PUBCHEM CID; INCHIKEY DFFWZNDCNBOKDI-KTKRTIGZSA-N; CHEMSPIDER 10469309; Comment: PrecursorMz=223.0612, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 11 83.0504 253 93.0347 89 95.0141 120 111.045 132 125.061 284 133.0659 154 135.0815 765 161.0608 292 163.0402 118 179.0716 999 205.0507 244 NAME: Trinexapac; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 223.0612 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=HVBSAKJJOYLTQU-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C11H12O5 RETENTIONTIME: 6.9 IONMODE: Negative Links: MassBank EA015062; CAS 104273-73-6; PUBCHEM CID; INCHIKEY DFFWZNDCNBOKDI-KTKRTIGZSA-N; CHEMSPIDER 10469309; Comment: PrecursorMz=223.0612, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 7 83.0504 959 95.014 381 109.0295 305 111.0453 999 125.0606 569 135.0812 662 163.0402 451 NAME: Asulam; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 229.0289 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=HVBSAKJJOYLTQU-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C8H10N2O4S1 RETENTIONTIME: 2.4 IONMODE: Negative Links: MassBank EA015651; CAS 3337-71-1; PUBCHEM CID; INCHIKEY VGPYEHKOIGNJKV-UHFFFAOYSA-N; CHEMSPIDER 17707; Comment: PrecursorMz=229.0289, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 133.0408 54 197.0029 999 NAME: Asulam; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 229.0289 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=HVBSAKJJOYLTQU-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C8H10N2O4S1 RETENTIONTIME: 2.4 IONMODE: Negative Links: MassBank EA015652; CAS 3337-71-1; PUBCHEM CID; INCHIKEY VGPYEHKOIGNJKV-UHFFFAOYSA-N; CHEMSPIDER 17707; Comment: PrecursorMz=229.0289, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 229.0288 999 NAME: Asulam; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 229.0289 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=HVBSAKJJOYLTQU-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C8H10N2O4S1 RETENTIONTIME: 2.4 IONMODE: Negative Links: MassBank EA015653; CAS 3337-71-1; PUBCHEM CID; INCHIKEY VGPYEHKOIGNJKV-UHFFFAOYSA-N; CHEMSPIDER 17707; Comment: PrecursorMz=229.0289, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 3 133.0402 38 197.0026 574 229.0289 999 NAME: Asulam; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 229.0289 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=HVBSAKJJOYLTQU-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C8H10N2O4S1 RETENTIONTIME: 2.4 IONMODE: Negative Links: MassBank EA015654; CAS 3337-71-1; PUBCHEM CID; INCHIKEY VGPYEHKOIGNJKV-UHFFFAOYSA-N; CHEMSPIDER 17707; Comment: PrecursorMz=229.0289, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 3 133.0412 139 197.0026 999 229.0289 149 NAME: Asulam; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 229.0289 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=HVBSAKJJOYLTQU-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C8H10N2O4S1 RETENTIONTIME: 2.4 IONMODE: Negative Links: MassBank EA015655; CAS 3337-71-1; PUBCHEM CID; INCHIKEY VGPYEHKOIGNJKV-UHFFFAOYSA-N; CHEMSPIDER 17707; Comment: PrecursorMz=229.0289, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 197.0024 999 NAME: Asulam; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 229.0289 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=HVBSAKJJOYLTQU-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C8H10N2O4S1 RETENTIONTIME: 2.4 IONMODE: Negative Links: MassBank EA015658; CAS 3337-71-1; PUBCHEM CID; INCHIKEY VGPYEHKOIGNJKV-UHFFFAOYSA-N; CHEMSPIDER 17707; Comment: PrecursorMz=229.0289, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 229.0288 999 NAME: Asulam; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 229.0289 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=KVBGVZZKJNLNJU-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C8H10N2O4S1 RETENTIONTIME: 2.4 IONMODE: Negative Links: MassBank EA015659; CAS 3337-71-1; PUBCHEM CID; INCHIKEY VGPYEHKOIGNJKV-UHFFFAOYSA-N; CHEMSPIDER 17707; Comment: PrecursorMz=229.0289, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 3 133.0403 54 197.0024 626 229.0287 999 NAME: Asulam; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 229.0289 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=KVBGVZZKJNLNJU-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C8H10N2O4S1 RETENTIONTIME: 2.4 IONMODE: Negative Links: MassBank EA015660; CAS 3337-71-1; PUBCHEM CID; INCHIKEY VGPYEHKOIGNJKV-UHFFFAOYSA-N; CHEMSPIDER 17707; Comment: PrecursorMz=229.0289, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 197.0026 999 229.0286 140 NAME: Asulam; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 229.0289 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=KVBGVZZKJNLNJU-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C8H10N2O4S1 RETENTIONTIME: 2.4 IONMODE: Negative Links: MassBank EA015661; CAS 3337-71-1; PUBCHEM CID; INCHIKEY VGPYEHKOIGNJKV-UHFFFAOYSA-N; CHEMSPIDER 17707; Comment: PrecursorMz=229.0289, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 197.002 999 NAME: Asulam; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 229.0289 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=KVBGVZZKJNLNJU-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C8H10N2O4S1 RETENTIONTIME: 2.4 IONMODE: Negative Links: MassBank EA015664; CAS 3337-71-1; PUBCHEM CID; INCHIKEY VGPYEHKOIGNJKV-UHFFFAOYSA-N; CHEMSPIDER 17707; Comment: PrecursorMz=229.0289, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 133.0405 25 197.0027 999 NAME: Monuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 197.0487 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=KVBGVZZKJNLNJU-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C9H11ClN2O RETENTIONTIME: 6.8 IONMODE: Negative Links: MassBank EA016151; CAS 150-68-5; CHEBI 38214; PUBCHEM CID; INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N; CHEMSPIDER 8470; Comment: PrecursorMz=197.0487, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 151.9908 999 NAME: Monuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 197.0487 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=KVBGVZZKJNLNJU-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C9H11ClN2O RETENTIONTIME: 6.8 IONMODE: Negative Links: MassBank EA016152; CAS 150-68-5; CHEBI 38214; PUBCHEM CID; INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N; CHEMSPIDER 8470; Comment: PrecursorMz=197.0487, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 197.0487 999 NAME: Monuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 197.0487 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=KVBGVZZKJNLNJU-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C9H11ClN2O RETENTIONTIME: 6.8 IONMODE: Negative Links: MassBank EA016153; CAS 150-68-5; CHEBI 38214; PUBCHEM CID; INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N; CHEMSPIDER 8470; Comment: PrecursorMz=197.0487, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 151.9906 168 197.0487 999 NAME: Monuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 197.0487 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=KVBGVZZKJNLNJU-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C9H11ClN2O RETENTIONTIME: 6.8 IONMODE: Negative Links: MassBank EA016154; CAS 150-68-5; CHEBI 38214; PUBCHEM CID; INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N; CHEMSPIDER 8470; Comment: PrecursorMz=197.0487, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 151.9906 999 197.0488 978 NAME: Monuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 197.0487 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=KVBGVZZKJNLNJU-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C9H11ClN2O RETENTIONTIME: 6.8 IONMODE: Negative Links: MassBank EA016155; CAS 150-68-5; CHEBI 38214; PUBCHEM CID; INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N; CHEMSPIDER 8470; Comment: PrecursorMz=197.0487, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 151.9905 999 NAME: Monuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 197.0487 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=KVBGVZZKJNLNJU-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C9H11ClN2O RETENTIONTIME: 6.8 IONMODE: Negative Links: MassBank EA016158; CAS 150-68-5; CHEBI 38214; PUBCHEM CID; INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N; CHEMSPIDER 8470; Comment: PrecursorMz=197.0487, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 197.0485 999 NAME: Monuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 197.0487 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=KVBGVZZKJNLNJU-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C9H11ClN2O RETENTIONTIME: 6.8 IONMODE: Negative Links: MassBank EA016159; CAS 150-68-5; CHEBI 38214; PUBCHEM CID; INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N; CHEMSPIDER 8470; Comment: PrecursorMz=197.0487, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 197.0483 999 NAME: Monuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 197.0487 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=KVBGVZZKJNLNJU-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C9H11ClN2O RETENTIONTIME: 6.8 IONMODE: Negative Links: MassBank EA016160; CAS 150-68-5; CHEBI 38214; PUBCHEM CID; INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N; CHEMSPIDER 8470; Comment: PrecursorMz=197.0487, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 151.9906 999 197.0487 779 NAME: Monuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 197.0487 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=KVBGVZZKJNLNJU-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C9H11ClN2O RETENTIONTIME: 6.8 IONMODE: Negative Links: MassBank EA016161; CAS 150-68-5; CHEBI 38214; PUBCHEM CID; INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N; CHEMSPIDER 8470; Comment: PrecursorMz=197.0487, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 151.9907 999 NAME: Monuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 197.0487 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=KVBGVZZKJNLNJU-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C9H11ClN2O RETENTIONTIME: 6.8 IONMODE: Negative Links: MassBank EA016164; CAS 150-68-5; CHEBI 38214; PUBCHEM CID; INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N; CHEMSPIDER 8470; Comment: PrecursorMz=197.0487, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 151.9907 999 NAME: Fludioxonil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 247.0325 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: C1(Oc2c(cccc2O1)c1c(c[nH]c1)C#N)(F)F INCHI: InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H INCHIKEY: InChIKey=KDLRVYVGXIQJDK-NOWPCOIGSA-N COLLISIONENERGY: 35 FORMULA: C12H6F2N2O2 RETENTIONTIME: 10.7 IONMODE: Negative Links: MassBank EA016251; CAS 131341-86-1; PUBCHEM CID; INCHIKEY MUJOIMFVNIBMKC-UHFFFAOYSA-N; CHEMSPIDER 77916; Comment: PrecursorMz=247.0325, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 9 126.0355 36 153.046 43 179.0249 230 180.0328 332 181.0407 999 183.0361 37 199.031 109 207.0198 70 247.0323 151 NAME: Fludioxonil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 247.0325 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: C1(Oc2c(cccc2O1)c1c(c[nH]c1)C#N)(F)F INCHI: InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H INCHIKEY: InChIKey=KDLRVYVGXIQJDK-NOWPCOIGSA-N COLLISIONENERGY: 15 FORMULA: C12H6F2N2O2 RETENTIONTIME: 10.7 IONMODE: Negative Links: MassBank EA016252; CAS 131341-86-1; PUBCHEM CID; INCHIKEY MUJOIMFVNIBMKC-UHFFFAOYSA-N; CHEMSPIDER 77916; Comment: PrecursorMz=247.0325, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 247.0325 999 NAME: Fludioxonil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 247.0325 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: C1(Oc2c(cccc2O1)c1c(c[nH]c1)C#N)(F)F INCHI: InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H INCHIKEY: InChIKey=KDLRVYVGXIQJDK-NOWPCOIGSA-N COLLISIONENERGY: 30 FORMULA: C12H6F2N2O2 RETENTIONTIME: 10.7 IONMODE: Negative Links: MassBank EA016253; CAS 131341-86-1; PUBCHEM CID; INCHIKEY MUJOIMFVNIBMKC-UHFFFAOYSA-N; CHEMSPIDER 77916; Comment: PrecursorMz=247.0325, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 247.0325 999 NAME: Fludioxonil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 247.0325 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: C1(Oc2c(cccc2O1)c1c(c[nH]c1)C#N)(F)F INCHI: InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H INCHIKEY: InChIKey=KDLRVYVGXIQJDK-NOWPCOIGSA-N COLLISIONENERGY: 45 FORMULA: C12H6F2N2O2 RETENTIONTIME: 10.7 IONMODE: Negative Links: MassBank EA016254; CAS 131341-86-1; PUBCHEM CID; INCHIKEY MUJOIMFVNIBMKC-UHFFFAOYSA-N; CHEMSPIDER 77916; Comment: PrecursorMz=247.0325, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 5 126.035 7 153.0451 5 180.0337 16 181.0407 58 247.0324 999 NAME: Fludioxonil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 247.0325 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: C1(Oc2c(cccc2O1)c1c(c[nH]c1)C#N)(F)F INCHI: InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H INCHIKEY: InChIKey=KDLRVYVGXIQJDK-NOWPCOIGSA-N COLLISIONENERGY: 60 FORMULA: C12H6F2N2O2 RETENTIONTIME: 10.7 IONMODE: Negative Links: MassBank EA016255; CAS 131341-86-1; PUBCHEM CID; INCHIKEY MUJOIMFVNIBMKC-UHFFFAOYSA-N; CHEMSPIDER 77916; Comment: PrecursorMz=247.0325, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 9 126.0348 182 151.0304 56 153.0451 43 169.0411 49 180.0331 217 181.0407 226 197.0358 67 199.032 27 247.0325 999 NAME: Fludioxonil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 247.0325 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: C1(Oc2c(cccc2O1)c1c(c[nH]c1)C#N)(F)F INCHI: InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H INCHIKEY: InChIKey=KDLRVYVGXIQJDK-NOWPCOIGSA-N COLLISIONENERGY: 75 FORMULA: C12H6F2N2O2 RETENTIONTIME: 10.7 IONMODE: Negative Links: MassBank EA016256; CAS 131341-86-1; PUBCHEM CID; INCHIKEY MUJOIMFVNIBMKC-UHFFFAOYSA-N; CHEMSPIDER 77916; Comment: PrecursorMz=247.0325, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 11 126.0348 999 127.0295 63 151.03 257 152.0381 140 153.0451 115 169.0407 477 180.0327 879 181.0404 174 197.0362 98 199.0313 87 247.0321 459 NAME: Fludioxonil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 247.0325 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: C1(Oc2c(cccc2O1)c1c(c[nH]c1)C#N)(F)F INCHI: InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H INCHIKEY: InChIKey=KDLRVYVGXIQJDK-NOWPCOIGSA-N COLLISIONENERGY: 90 FORMULA: C12H6F2N2O2 RETENTIONTIME: 10.7 IONMODE: Negative Links: MassBank EA016257; CAS 131341-86-1; PUBCHEM CID; INCHIKEY MUJOIMFVNIBMKC-UHFFFAOYSA-N; CHEMSPIDER 77916; Comment: PrecursorMz=247.0325, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 9 89.0143 122 126.0348 930 141.0453 205 151.0302 448 152.0378 436 153.0458 81 169.0408 543 180.0325 999 247.0336 140 NAME: Fludioxonil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 247.0325 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: C1(Oc2c(cccc2O1)c1c(c[nH]c1)C#N)(F)F INCHI: InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H INCHIKEY: InChIKey=KDLRVYVGXIQJDK-NOWPCOIGSA-N COLLISIONENERGY: 15 FORMULA: C12H6F2N2O2 RETENTIONTIME: 10.7 IONMODE: Negative Links: MassBank EA016258; CAS 131341-86-1; PUBCHEM CID; INCHIKEY MUJOIMFVNIBMKC-UHFFFAOYSA-N; CHEMSPIDER 77916; Comment: PrecursorMz=247.0325, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 247.0322 999 NAME: Fludioxonil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 247.0325 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: C1(Oc2c(cccc2O1)c1c(c[nH]c1)C#N)(F)F INCHI: InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H INCHIKEY: InChIKey=KDLRVYVGXIQJDK-NOWPCOIGSA-N COLLISIONENERGY: 30 FORMULA: C12H6F2N2O2 RETENTIONTIME: 10.7 IONMODE: Negative Links: MassBank EA016259; CAS 131341-86-1; PUBCHEM CID; INCHIKEY MUJOIMFVNIBMKC-UHFFFAOYSA-N; CHEMSPIDER 77916; Comment: PrecursorMz=247.0325, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 247.0323 999 NAME: Fludioxonil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 247.0325 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: C1(Oc2c(cccc2O1)c1c(c[nH]c1)C#N)(F)F INCHI: InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H INCHIKEY: InChIKey=KDLRVYVGXIQJDK-NOWPCOIGSA-N COLLISIONENERGY: 45 FORMULA: C12H6F2N2O2 RETENTIONTIME: 10.7 IONMODE: Negative Links: MassBank EA016260; CAS 131341-86-1; PUBCHEM CID; INCHIKEY MUJOIMFVNIBMKC-UHFFFAOYSA-N; CHEMSPIDER 77916; Comment: PrecursorMz=247.0325, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 6 126.0344 4 153.0463 4 180.0325 12 181.0409 36 197.0357 4 247.0322 999 NAME: Fludioxonil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 247.0325 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: C1(Oc2c(cccc2O1)c1c(c[nH]c1)C#N)(F)F INCHI: InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H INCHIKEY: InChIKey=KDLRVYVGXIQJDK-NOWPCOIGSA-N COLLISIONENERGY: 60 FORMULA: C12H6F2N2O2 RETENTIONTIME: 10.7 IONMODE: Negative Links: MassBank EA016261; CAS 131341-86-1; PUBCHEM CID; INCHIKEY MUJOIMFVNIBMKC-UHFFFAOYSA-N; CHEMSPIDER 77916; Comment: PrecursorMz=247.0325, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 9 126.0346 161 151.03 40 153.0455 33 169.041 48 180.0326 218 181.0405 198 197.0354 41 199.031 22 247.0322 999 NAME: Fludioxonil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 247.0325 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: C1(Oc2c(cccc2O1)c1c(c[nH]c1)C#N)(F)F INCHI: InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H INCHIKEY: InChIKey=KDLRVYVGXIQJDK-NOWPCOIGSA-N COLLISIONENERGY: 75 FORMULA: C12H6F2N2O2 RETENTIONTIME: 10.7 IONMODE: Negative Links: MassBank EA016262; CAS 131341-86-1; PUBCHEM CID; INCHIKEY MUJOIMFVNIBMKC-UHFFFAOYSA-N; CHEMSPIDER 77916; Comment: PrecursorMz=247.0325, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 11 89.0143 60 126.0348 999 151.03 228 152.038 134 153.0459 76 169.0406 433 179.0244 68 180.0327 926 181.0404 151 197.0355 67 247.0319 451 NAME: Fludioxonil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 247.0325 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: C1(Oc2c(cccc2O1)c1c(c[nH]c1)C#N)(F)F INCHI: InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H INCHIKEY: InChIKey=KDLRVYVGXIQJDK-NOWPCOIGSA-N COLLISIONENERGY: 90 FORMULA: C12H6F2N2O2 RETENTIONTIME: 10.7 IONMODE: Negative Links: MassBank EA016263; CAS 131341-86-1; PUBCHEM CID; INCHIKEY MUJOIMFVNIBMKC-UHFFFAOYSA-N; CHEMSPIDER 77916; Comment: PrecursorMz=247.0325, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 7 126.0347 678 141.0455 163 151.03 178 152.0377 551 153.0461 117 169.0405 624 180.0327 999 NAME: Fludioxonil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 247.0325 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: C1(Oc2c(cccc2O1)c1c(c[nH]c1)C#N)(F)F INCHI: InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H INCHIKEY: InChIKey=KDLRVYVGXIQJDK-NOWPCOIGSA-N COLLISIONENERGY: 35 FORMULA: C12H6F2N2O2 RETENTIONTIME: 10.7 IONMODE: Negative Links: MassBank EA016264; CAS 131341-86-1; PUBCHEM CID; INCHIKEY MUJOIMFVNIBMKC-UHFFFAOYSA-N; CHEMSPIDER 77916; Comment: PrecursorMz=247.0325, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 10 127.0299 10 153.0457 47 179.0248 132 180.0325 266 181.0405 999 183.0362 23 197.0354 28 199.031 77 207.0193 41 247.0319 130 NAME: 1H-Benzotriazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 118.0411 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=VSZGPKBBMSAYNT-RRFJBIMHSA-N COLLISIONENERGY: 35 FORMULA: C6H5N3 RETENTIONTIME: 4.4 IONMODE: Negative Links: MassBank EA016651; CAS 95-14-7; PUBCHEM CID; INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N; CHEMSPIDER 6950; Comment: PrecursorMz=118.0411, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 90.0348 2 118.0412 999 NAME: 1H-Benzotriazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 118.0411 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=VSZGPKBBMSAYNT-RRFJBIMHSA-N COLLISIONENERGY: 15 FORMULA: C6H5N3 RETENTIONTIME: 4.4 IONMODE: Negative Links: MassBank EA016652; CAS 95-14-7; PUBCHEM CID; INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N; CHEMSPIDER 6950; Comment: PrecursorMz=118.0411, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 118.0412 999 NAME: 1H-Benzotriazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 118.0411 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=VSZGPKBBMSAYNT-RRFJBIMHSA-N COLLISIONENERGY: 30 FORMULA: C6H5N3 RETENTIONTIME: 4.4 IONMODE: Negative Links: MassBank EA016653; CAS 95-14-7; PUBCHEM CID; INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N; CHEMSPIDER 6950; Comment: PrecursorMz=118.0411, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 90.0348 3 118.0412 999 NAME: 1H-Benzotriazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 118.0411 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=VSZGPKBBMSAYNT-RRFJBIMHSA-N COLLISIONENERGY: 45 FORMULA: C6H5N3 RETENTIONTIME: 4.4 IONMODE: Negative Links: MassBank EA016654; CAS 95-14-7; PUBCHEM CID; INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N; CHEMSPIDER 6950; Comment: PrecursorMz=118.0411, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 90.0349 18 118.0413 999 NAME: 1H-Benzotriazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 118.0411 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=VSZGPKBBMSAYNT-RRFJBIMHSA-N COLLISIONENERGY: 60 FORMULA: C6H5N3 RETENTIONTIME: 4.4 IONMODE: Negative Links: MassBank EA016655; CAS 95-14-7; PUBCHEM CID; INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N; CHEMSPIDER 6950; Comment: PrecursorMz=118.0411, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 2 90.0349 90 118.0413 999 NAME: 1H-Benzotriazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 118.0411 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=VSZGPKBBMSAYNT-RRFJBIMHSA-N COLLISIONENERGY: 75 FORMULA: C6H5N3 RETENTIONTIME: 4.4 IONMODE: Negative Links: MassBank EA016656; CAS 95-14-7; PUBCHEM CID; INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N; CHEMSPIDER 6950; Comment: PrecursorMz=118.0411, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 2 90.0349 261 118.0411 999 NAME: 1H-Benzotriazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 118.0411 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=VSZGPKBBMSAYNT-RRFJBIMHSA-N COLLISIONENERGY: 90 FORMULA: C6H5N3 RETENTIONTIME: 4.4 IONMODE: Negative Links: MassBank EA016657; CAS 95-14-7; PUBCHEM CID; INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N; CHEMSPIDER 6950; Comment: PrecursorMz=118.0411, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 2 90.0349 431 118.0412 999 NAME: 1H-Benzotriazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 118.0411 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=VSZGPKBBMSAYNT-RRFJBIMHSA-N COLLISIONENERGY: 15 FORMULA: C6H5N3 RETENTIONTIME: 4.4 IONMODE: Negative Links: MassBank EA016658; CAS 95-14-7; PUBCHEM CID; INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N; CHEMSPIDER 6950; Comment: PrecursorMz=118.0411, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 118.0411 999 NAME: 1H-Benzotriazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 118.0411 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=VSZGPKBBMSAYNT-RRFJBIMHSA-N COLLISIONENERGY: 30 FORMULA: C6H5N3 RETENTIONTIME: 4.4 IONMODE: Negative Links: MassBank EA016659; CAS 95-14-7; PUBCHEM CID; INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N; CHEMSPIDER 6950; Comment: PrecursorMz=118.0411, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 118.0412 999 NAME: 1H-Benzotriazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 118.0411 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=VSZGPKBBMSAYNT-RRFJBIMHSA-N COLLISIONENERGY: 45 FORMULA: C6H5N3 RETENTIONTIME: 4.4 IONMODE: Negative Links: MassBank EA016660; CAS 95-14-7; PUBCHEM CID; INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N; CHEMSPIDER 6950; Comment: PrecursorMz=118.0411, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 90.035 11 118.0412 999 NAME: 1H-Benzotriazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 118.0411 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=VSZGPKBBMSAYNT-RRFJBIMHSA-N COLLISIONENERGY: 60 FORMULA: C6H5N3 RETENTIONTIME: 4.4 IONMODE: Negative Links: MassBank EA016661; CAS 95-14-7; PUBCHEM CID; INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N; CHEMSPIDER 6950; Comment: PrecursorMz=118.0411, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 2 90.0349 73 118.0411 999 NAME: 1H-Benzotriazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 118.0411 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=VSZGPKBBMSAYNT-RRFJBIMHSA-N COLLISIONENERGY: 75 FORMULA: C6H5N3 RETENTIONTIME: 4.4 IONMODE: Negative Links: MassBank EA016662; CAS 95-14-7; PUBCHEM CID; INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N; CHEMSPIDER 6950; Comment: PrecursorMz=118.0411, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 2 90.0348 195 118.041 999 NAME: 1H-Benzotriazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 118.0411 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=VSZGPKBBMSAYNT-RRFJBIMHSA-N COLLISIONENERGY: 90 FORMULA: C6H5N3 RETENTIONTIME: 4.4 IONMODE: Negative Links: MassBank EA016663; CAS 95-14-7; PUBCHEM CID; INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N; CHEMSPIDER 6950; Comment: PrecursorMz=118.0411, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 2 90.0348 268 118.041 999 NAME: 1H-Benzotriazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 118.0411 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=VSZGPKBBMSAYNT-RRFJBIMHSA-N COLLISIONENERGY: 35 FORMULA: C6H5N3 RETENTIONTIME: 4.4 IONMODE: Negative Links: MassBank EA016664; CAS 95-14-7; PUBCHEM CID; INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N; CHEMSPIDER 6950; Comment: PrecursorMz=118.0411, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 118.0411 999 NAME: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 132.0567 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=NENPYTRHICXVCS-YNEHKIRRSA-N COLLISIONENERGY: 35 FORMULA: C7H7N3 RETENTIONTIME: 5.8 IONMODE: Negative Links: MassBank EA016751; CAS 136-85-6; PUBCHEM CID; INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N; CHEMSPIDER 8381; Comment: PrecursorMz=132.0567, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 3 103.0425 77 104.0508 58 132.0568 999 NAME: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 132.0567 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=NENPYTRHICXVCS-YNEHKIRRSA-N COLLISIONENERGY: 15 FORMULA: C7H7N3 RETENTIONTIME: 5.8 IONMODE: Negative Links: MassBank EA016752; CAS 136-85-6; PUBCHEM CID; INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N; CHEMSPIDER 8381; Comment: PrecursorMz=132.0567, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 132.0569 999 NAME: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 132.0567 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=NENPYTRHICXVCS-YNEHKIRRSA-N COLLISIONENERGY: 30 FORMULA: C7H7N3 RETENTIONTIME: 5.8 IONMODE: Negative Links: MassBank EA016753; CAS 136-85-6; PUBCHEM CID; INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N; CHEMSPIDER 8381; Comment: PrecursorMz=132.0567, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 132.0568 999 NAME: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 132.0567 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=NENPYTRHICXVCS-YNEHKIRRSA-N COLLISIONENERGY: 45 FORMULA: C7H7N3 RETENTIONTIME: 5.8 IONMODE: Negative Links: MassBank EA016754; CAS 136-85-6; PUBCHEM CID; INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N; CHEMSPIDER 8381; Comment: PrecursorMz=132.0567, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 3 103.0428 6 104.0505 10 132.0569 999 NAME: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 132.0567 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=NENPYTRHICXVCS-YNEHKIRRSA-N COLLISIONENERGY: 60 FORMULA: C7H7N3 RETENTIONTIME: 5.8 IONMODE: Negative Links: MassBank EA016755; CAS 136-85-6; PUBCHEM CID; INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N; CHEMSPIDER 8381; Comment: PrecursorMz=132.0567, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 3 103.0426 42 104.0506 64 132.0568 999 NAME: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 132.0567 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=NENPYTRHICXVCS-YNEHKIRRSA-N COLLISIONENERGY: 75 FORMULA: C7H7N3 RETENTIONTIME: 5.8 IONMODE: Negative Links: MassBank EA016756; CAS 136-85-6; PUBCHEM CID; INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N; CHEMSPIDER 8381; Comment: PrecursorMz=132.0567, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 3 103.0428 135 104.0506 108 132.0568 999 NAME: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 132.0567 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=NENPYTRHICXVCS-YNEHKIRRSA-N COLLISIONENERGY: 90 FORMULA: C7H7N3 RETENTIONTIME: 5.8 IONMODE: Negative Links: MassBank EA016757; CAS 136-85-6; PUBCHEM CID; INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N; CHEMSPIDER 8381; Comment: PrecursorMz=132.0567, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 3 103.0426 273 104.0507 228 132.0568 999 NAME: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 132.0567 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=NENPYTRHICXVCS-YNEHKIRRSA-N COLLISIONENERGY: 15 FORMULA: C7H7N3 RETENTIONTIME: 5.8 IONMODE: Negative Links: MassBank EA016758; CAS 136-85-6; PUBCHEM CID; INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N; CHEMSPIDER 8381; Comment: PrecursorMz=132.0567, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 132.0569 999 NAME: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 132.0567 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=NENPYTRHICXVCS-YNEHKIRRSA-N COLLISIONENERGY: 30 FORMULA: C7H7N3 RETENTIONTIME: 5.8 IONMODE: Negative Links: MassBank EA016759; CAS 136-85-6; PUBCHEM CID; INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N; CHEMSPIDER 8381; Comment: PrecursorMz=132.0567, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 132.0569 999 NAME: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 132.0567 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=NENPYTRHICXVCS-YNEHKIRRSA-N COLLISIONENERGY: 45 FORMULA: C7H7N3 RETENTIONTIME: 5.8 IONMODE: Negative Links: MassBank EA016760; CAS 136-85-6; PUBCHEM CID; INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N; CHEMSPIDER 8381; Comment: PrecursorMz=132.0567, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 104.0503 10 132.0569 999 NAME: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 132.0567 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=NENPYTRHICXVCS-YNEHKIRRSA-N COLLISIONENERGY: 60 FORMULA: C7H7N3 RETENTIONTIME: 5.8 IONMODE: Negative Links: MassBank EA016761; CAS 136-85-6; PUBCHEM CID; INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N; CHEMSPIDER 8381; Comment: PrecursorMz=132.0567, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 3 103.0426 40 104.0502 31 132.0568 999 NAME: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 132.0567 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=NENPYTRHICXVCS-YNEHKIRRSA-N COLLISIONENERGY: 75 FORMULA: C7H7N3 RETENTIONTIME: 5.8 IONMODE: Negative Links: MassBank EA016762; CAS 136-85-6; PUBCHEM CID; INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N; CHEMSPIDER 8381; Comment: PrecursorMz=132.0567, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 3 103.0425 129 104.0503 90 132.0568 999 NAME: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 132.0567 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=NENPYTRHICXVCS-YNEHKIRRSA-N COLLISIONENERGY: 90 FORMULA: C7H7N3 RETENTIONTIME: 5.8 IONMODE: Negative Links: MassBank EA016763; CAS 136-85-6; PUBCHEM CID; INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N; CHEMSPIDER 8381; Comment: PrecursorMz=132.0567, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 3 103.0429 195 104.0506 240 132.0569 999 NAME: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 132.0567 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=NENPYTRHICXVCS-YNEHKIRRSA-N COLLISIONENERGY: 35 FORMULA: C7H7N3 RETENTIONTIME: 5.8 IONMODE: Negative Links: MassBank EA016764; CAS 136-85-6; PUBCHEM CID; INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N; CHEMSPIDER 8381; Comment: PrecursorMz=132.0567, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 3 103.0423 132 104.0502 163 132.0567 999 NAME: Sotalol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 271.1122 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=PGMHPYRIXBRRQD-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C12H20N2O3S RETENTIONTIME: 1.6 IONMODE: Negative Links: MassBank EA017051; CAS 3930-20-9; KEGG C07309; PUBCHEM CID; INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N; CHEMSPIDER 5063; Comment: PrecursorMz=271.1122, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 3 174.1162 17 210.0464 82 253.1013 999 NAME: Sotalol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 271.1122 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=PGMHPYRIXBRRQD-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C12H20N2O3S RETENTIONTIME: 1.6 IONMODE: Negative Links: MassBank EA017052; CAS 3930-20-9; KEGG C07309; PUBCHEM CID; INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N; CHEMSPIDER 5063; Comment: PrecursorMz=271.1122, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 271.1123 999 NAME: Sotalol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 271.1122 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=PGMHPYRIXBRRQD-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C12H20N2O3S RETENTIONTIME: 1.6 IONMODE: Negative Links: MassBank EA017053; CAS 3930-20-9; KEGG C07309; PUBCHEM CID; INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N; CHEMSPIDER 5063; Comment: PrecursorMz=271.1122, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 253.1028 286 271.1117 999 NAME: Sotalol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 271.1122 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=PGMHPYRIXBRRQD-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C12H20N2O3S RETENTIONTIME: 1.6 IONMODE: Negative Links: MassBank EA017054; CAS 3930-20-9; KEGG C07309; PUBCHEM CID; INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N; CHEMSPIDER 5063; Comment: PrecursorMz=271.1122, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 174.1166 616 253.1009 999 NAME: Sotalol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 271.1122 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=PGMHPYRIXBRRQD-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C12H20N2O3S RETENTIONTIME: 1.6 IONMODE: Negative Links: MassBank EA017058; CAS 3930-20-9; KEGG C07309; PUBCHEM CID; INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N; CHEMSPIDER 5063; Comment: PrecursorMz=271.1122, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 271.1116 999 NAME: Sotalol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 271.1122 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=PGMHPYRIXBRRQD-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C12H20N2O3S RETENTIONTIME: 1.6 IONMODE: Negative Links: MassBank EA017059; CAS 3930-20-9; KEGG C07309; PUBCHEM CID; INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N; CHEMSPIDER 5063; Comment: PrecursorMz=271.1122, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 271.1118 999 NAME: Sotalol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 271.1122 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=PGMHPYRIXBRRQD-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C12H20N2O3S RETENTIONTIME: 1.6 IONMODE: Negative Links: MassBank EA017060; CAS 3930-20-9; KEGG C07309; PUBCHEM CID; INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N; CHEMSPIDER 5063; Comment: PrecursorMz=271.1122, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 1 174.1156 999 NAME: Sotalol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 271.1122 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=PGMHPYRIXBRRQD-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C12H20N2O3S RETENTIONTIME: 1.6 IONMODE: Negative Links: MassBank EA017064; CAS 3930-20-9; KEGG C07309; PUBCHEM CID; INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N; CHEMSPIDER 5063; Comment: PrecursorMz=271.1122, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 3 174.1159 27 210.0468 66 253.1015 999 NAME: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 309.0663 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=PGMHPYRIXBRRQD-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C12H14N4O4S RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA018351; CAS 122-11-2; CHEBI 32161; KEGG D01142; PUBCHEM CID; INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N; CHEMSPIDER 5132; Comment: PrecursorMz=309.0663, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 35 107.0375 15 122.0361 31 124.0153 120 130.0536 29 131.0377 133 131.0615 101 132.0567 44 139.0385 6 144.0564 11 154.0622 78 155.0048 75 156.0126 37 156.0567 153 161.0721 98 171.0235 59 172.052 18 173.0595 97 174.0673 199 177.0668 81 185.039 71 187.0753 17 188.0464 74 195.0234 999 196.0183 61 198.0548 27 199.0625 65 200.07 43 213.0781 35 215.0572 283 220.0186 26 229.0728 315 230.0807 859 245.1041 123 253.0288 39 277.04 157 NAME: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 309.0663 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=PGMHPYRIXBRRQD-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C12H14N4O4S RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA018352; CAS 122-11-2; CHEBI 32161; KEGG D01142; PUBCHEM CID; INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N; CHEMSPIDER 5132; Comment: PrecursorMz=309.0663, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 309.0664 999 NAME: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 309.0663 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=PGMHPYRIXBRRQD-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C12H14N4O4S RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA018353; CAS 122-11-2; CHEBI 32161; KEGG D01142; PUBCHEM CID; INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N; CHEMSPIDER 5132; Comment: PrecursorMz=309.0663, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 4 174.0679 3 195.0234 5 230.0804 13 309.066 999 NAME: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 309.0663 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=PGMHPYRIXBRRQD-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C12H14N4O4S RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA018354; CAS 122-11-2; CHEBI 32161; KEGG D01142; PUBCHEM CID; INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N; CHEMSPIDER 5132; Comment: PrecursorMz=309.0663, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 19 65.0146 35 65.9985 26 66.0098 229 122.0363 61 124.0148 26 130.0535 22 131.0487 20 131.0618 35 144.0574 19 154.0616 75 171.0233 54 173.0596 18 174.0673 71 195.023 77 199.0619 59 215.0572 118 229.0722 80 230.0807 123 309.0662 999 NAME: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 309.0663 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=PGMHPYRIXBRRQD-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C12H14N4O4S RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA018355; CAS 122-11-2; CHEBI 32161; KEGG D01142; PUBCHEM CID; INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N; CHEMSPIDER 5132; Comment: PrecursorMz=309.0663, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 17 65.0146 172 65.9985 122 66.0098 999 92.0253 70 122.0358 308 130.0532 41 131.0615 161 144.0565 165 154.062 275 171.0235 131 174.0677 125 188.0469 58 195.0227 97 199.062 92 215.0577 104 229.0732 136 309.0668 87 NAME: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 309.0663 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=PGMHPYRIXBRRQD-UHFFFAOYNA-N COLLISIONENERGY: 75 FORMULA: C12H14N4O4S RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA018356; CAS 122-11-2; CHEBI 32161; KEGG D01142; PUBCHEM CID; INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N; CHEMSPIDER 5132; Comment: PrecursorMz=309.0663, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 11 65.0147 267 65.9987 173 66.0098 999 92.0256 173 122.036 496 131.0619 199 132.0569 71 139.0385 273 144.0564 85 154.0621 188 172.0524 55 NAME: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 309.0663 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BFYIZQONLCFLEV-DAELLWKTSA-N COLLISIONENERGY: 90 FORMULA: C12H14N4O4S RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA018357; CAS 122-11-2; CHEBI 32161; KEGG D01142; PUBCHEM CID; INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N; CHEMSPIDER 5132; Comment: PrecursorMz=309.0663, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 8 65.0144 317 65.9985 411 66.0099 999 92.0255 244 122.0359 645 131.0616 125 139.0386 477 171.0236 86 NAME: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 309.0663 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BFYIZQONLCFLEV-DAELLWKTSA-N COLLISIONENERGY: 15 FORMULA: C12H14N4O4S RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA018358; CAS 122-11-2; CHEBI 32161; KEGG D01142; PUBCHEM CID; INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N; CHEMSPIDER 5132; Comment: PrecursorMz=309.0663, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 309.0661 999 NAME: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 309.0663 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BFYIZQONLCFLEV-DAELLWKTSA-N COLLISIONENERGY: 30 FORMULA: C12H14N4O4S RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA018359; CAS 122-11-2; CHEBI 32161; KEGG D01142; PUBCHEM CID; INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N; CHEMSPIDER 5132; Comment: PrecursorMz=309.0663, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 230.0804 5 309.066 999 NAME: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 309.0663 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BFYIZQONLCFLEV-DAELLWKTSA-N COLLISIONENERGY: 45 FORMULA: C12H14N4O4S RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA018360; CAS 122-11-2; CHEBI 32161; KEGG D01142; PUBCHEM CID; INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N; CHEMSPIDER 5132; Comment: PrecursorMz=309.0663, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 14 65.0145 42 66.0098 214 122.0361 35 131.0616 27 144.057 30 154.0622 94 171.0237 39 174.0675 80 195.0236 100 199.0621 51 215.0567 69 229.0734 69 230.081 134 309.0661 999 NAME: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 309.0663 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BFYIZQONLCFLEV-DAELLWKTSA-N COLLISIONENERGY: 60 FORMULA: C12H14N4O4S RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA018361; CAS 122-11-2; CHEBI 32161; KEGG D01142; PUBCHEM CID; INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N; CHEMSPIDER 5132; Comment: PrecursorMz=309.0663, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 11 65.0146 109 65.9984 152 66.0098 999 122.0359 418 131.0618 243 139.0385 116 144.0563 174 154.062 372 171.0233 217 174.0673 153 229.0729 122 NAME: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 309.0663 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BFYIZQONLCFLEV-DAELLWKTSA-N COLLISIONENERGY: 75 FORMULA: C12H14N4O4S RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA018362; CAS 122-11-2; CHEBI 32161; KEGG D01142; PUBCHEM CID; INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N; CHEMSPIDER 5132; Comment: PrecursorMz=309.0663, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 7 65.0147 341 65.9985 304 66.0098 999 122.0359 847 131.0611 196 139.0385 477 154.062 250 NAME: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 309.0663 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BFYIZQONLCFLEV-DAELLWKTSA-N COLLISIONENERGY: 90 FORMULA: C12H14N4O4S RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA018363; CAS 122-11-2; CHEBI 32161; KEGG D01142; PUBCHEM CID; INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N; CHEMSPIDER 5132; Comment: PrecursorMz=309.0663, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 3 66.0098 999 131.0611 244 139.0384 267 NAME: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 309.0663 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BFYIZQONLCFLEV-DAELLWKTSA-N COLLISIONENERGY: 35 FORMULA: C12H14N4O4S RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA018364; CAS 122-11-2; CHEBI 32161; KEGG D01142; PUBCHEM CID; INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N; CHEMSPIDER 5132; Comment: PrecursorMz=309.0663, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 33 107.038 15 122.0362 10 124.0149 52 130.0537 12 131.0374 100 131.0487 29 131.0615 50 132.0567 25 154.0619 48 155.0045 50 156.0123 25 156.0567 110 161.0718 52 171.0231 51 173.0595 55 174.067 181 177.0669 63 185.0386 38 187.0756 11 188.0464 70 195.0232 999 196.0185 23 198.0539 23 199.0619 34 200.0704 20 213.0784 26 215.0572 227 220.0185 13 229.0728 212 230.0805 767 245.1042 100 253.03 27 277.0394 115 NAME: Sulfathiazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 254.0063 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BFYIZQONLCFLEV-DAELLWKTSA-N COLLISIONENERGY: 35 FORMULA: C9H9N3O2S2 RETENTIONTIME: 2.8 IONMODE: Negative Links: MassBank EA018551; CAS 72-14-0; CHEBI 9337; KEGG C11169; PUBCHEM CID; INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N; CHEMSPIDER 5148; Comment: PrecursorMz=254.0063, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 3 97.9944 113 156.0127 999 190.0444 56 NAME: Sulfathiazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 254.0063 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BFYIZQONLCFLEV-DAELLWKTSA-N COLLISIONENERGY: 15 FORMULA: C9H9N3O2S2 RETENTIONTIME: 2.8 IONMODE: Negative Links: MassBank EA018552; CAS 72-14-0; CHEBI 9337; KEGG C11169; PUBCHEM CID; INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N; CHEMSPIDER 5148; Comment: PrecursorMz=254.0063, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 156.0123 48 254.0062 999 NAME: Sulfathiazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 254.0063 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BFYIZQONLCFLEV-DAELLWKTSA-N COLLISIONENERGY: 30 FORMULA: C9H9N3O2S2 RETENTIONTIME: 2.8 IONMODE: Negative Links: MassBank EA018553; CAS 72-14-0; CHEBI 9337; KEGG C11169; PUBCHEM CID; INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N; CHEMSPIDER 5148; Comment: PrecursorMz=254.0063, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 3 97.9943 286 156.0125 999 254.0059 551 NAME: Sulfathiazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 254.0063 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BFYIZQONLCFLEV-DAELLWKTSA-N COLLISIONENERGY: 45 FORMULA: C9H9N3O2S2 RETENTIONTIME: 2.8 IONMODE: Negative Links: MassBank EA018554; CAS 72-14-0; CHEBI 9337; KEGG C11169; PUBCHEM CID; INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N; CHEMSPIDER 5148; Comment: PrecursorMz=254.0063, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 5 63.9624 40 65.0146 19 92.0504 41 97.9943 462 156.0126 999 NAME: Sulfathiazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 254.0063 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BFYIZQONLCFLEV-DAELLWKTSA-N COLLISIONENERGY: 60 FORMULA: C9H9N3O2S2 RETENTIONTIME: 2.8 IONMODE: Negative Links: MassBank EA018555; CAS 72-14-0; CHEBI 9337; KEGG C11169; PUBCHEM CID; INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N; CHEMSPIDER 5148; Comment: PrecursorMz=254.0063, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 5 63.9624 205 65.0145 69 92.0505 244 97.9945 993 156.0127 999 NAME: Sulfathiazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 254.0063 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BFYIZQONLCFLEV-DAELLWKTSA-N COLLISIONENERGY: 75 FORMULA: C9H9N3O2S2 RETENTIONTIME: 2.8 IONMODE: Negative Links: MassBank EA018556; CAS 72-14-0; CHEBI 9337; KEGG C11169; PUBCHEM CID; INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N; CHEMSPIDER 5148; Comment: PrecursorMz=254.0063, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 5 63.9625 369 65.0145 183 92.0503 330 97.9944 999 156.0124 316 NAME: Sulfathiazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 254.0063 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=SZCMHDLOUVZYST-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C9H9N3O2S2 RETENTIONTIME: 2.8 IONMODE: Negative Links: MassBank EA018557; CAS 72-14-0; CHEBI 9337; KEGG C11169; PUBCHEM CID; INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N; CHEMSPIDER 5148; Comment: PrecursorMz=254.0063, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 4 63.9624 653 65.0146 442 92.0506 305 97.9944 999 NAME: Sulfathiazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 254.0063 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=SZCMHDLOUVZYST-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C9H9N3O2S2 RETENTIONTIME: 2.8 IONMODE: Negative Links: MassBank EA018558; CAS 72-14-0; CHEBI 9337; KEGG C11169; PUBCHEM CID; INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N; CHEMSPIDER 5148; Comment: PrecursorMz=254.0063, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 156.0125 45 254.0061 999 NAME: Sulfathiazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 254.0063 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=SZCMHDLOUVZYST-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C9H9N3O2S2 RETENTIONTIME: 2.8 IONMODE: Negative Links: MassBank EA018559; CAS 72-14-0; CHEBI 9337; KEGG C11169; PUBCHEM CID; INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N; CHEMSPIDER 5148; Comment: PrecursorMz=254.0063, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 3 97.9941 248 156.0125 999 254.0062 584 NAME: Sulfathiazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 254.0063 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=SZCMHDLOUVZYST-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C9H9N3O2S2 RETENTIONTIME: 2.8 IONMODE: Negative Links: MassBank EA018560; CAS 72-14-0; CHEBI 9337; KEGG C11169; PUBCHEM CID; INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N; CHEMSPIDER 5148; Comment: PrecursorMz=254.0063, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 3 63.9623 29 97.9942 380 156.0125 999 NAME: Sulfathiazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 254.0063 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=SZCMHDLOUVZYST-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C9H9N3O2S2 RETENTIONTIME: 2.8 IONMODE: Negative Links: MassBank EA018561; CAS 72-14-0; CHEBI 9337; KEGG C11169; PUBCHEM CID; INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N; CHEMSPIDER 5148; Comment: PrecursorMz=254.0063, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 4 63.9625 165 92.0503 160 97.9942 720 156.0126 999 NAME: Sulfathiazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 254.0063 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=SZCMHDLOUVZYST-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C9H9N3O2S2 RETENTIONTIME: 2.8 IONMODE: Negative Links: MassBank EA018562; CAS 72-14-0; CHEBI 9337; KEGG C11169; PUBCHEM CID; INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N; CHEMSPIDER 5148; Comment: PrecursorMz=254.0063, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 5 63.9625 451 65.0143 146 92.0503 345 97.9941 999 156.0126 357 NAME: Sulfathiazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 254.0063 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=SZCMHDLOUVZYST-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C9H9N3O2S2 RETENTIONTIME: 2.8 IONMODE: Negative Links: MassBank EA018563; CAS 72-14-0; CHEBI 9337; KEGG C11169; PUBCHEM CID; INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N; CHEMSPIDER 5148; Comment: PrecursorMz=254.0063, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 3 63.9625 877 65.0145 353 97.9942 999 NAME: Sulfathiazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 254.0063 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=SZCMHDLOUVZYST-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C9H9N3O2S2 RETENTIONTIME: 2.8 IONMODE: Negative Links: MassBank EA018564; CAS 72-14-0; CHEBI 9337; KEGG C11169; PUBCHEM CID; INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N; CHEMSPIDER 5148; Comment: PrecursorMz=254.0063, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 3 97.9943 77 156.0127 999 190.0443 30 NAME: Ranitidine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 313.134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SZCMHDLOUVZYST-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C13H22N4O3S RETENTIONTIME: 1.9 IONMODE: Negative Links: MassBank EA019651; CAS 66357-35-5; CHEBI 8776; HMDB HMDB01930; KEGG D00422; PUBCHEM CID; INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N; CHEMSPIDER 4863; Comment: PrecursorMz=313.134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 7 111.9988 10 116.0466 40 142.0623 999 170.0646 479 213.1071 8 253.1308 12 279.1466 6 NAME: Ranitidine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 313.134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SZCMHDLOUVZYST-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C13H22N4O3S RETENTIONTIME: 1.9 IONMODE: Negative Links: MassBank EA019652; CAS 66357-35-5; CHEBI 8776; HMDB HMDB01930; KEGG D00422; PUBCHEM CID; INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N; CHEMSPIDER 4863; Comment: PrecursorMz=313.134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 5 60.009 19 116.0467 40 142.0623 397 170.0646 277 313.1338 999 NAME: Ranitidine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 313.134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SZCMHDLOUVZYST-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C13H22N4O3S RETENTIONTIME: 1.9 IONMODE: Negative Links: MassBank EA019653; CAS 66357-35-5; CHEBI 8776; HMDB HMDB01930; KEGG D00422; PUBCHEM CID; INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N; CHEMSPIDER 4863; Comment: PrecursorMz=313.134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 5 60.0092 54 111.9985 53 116.0465 202 142.0624 541 170.0646 999 NAME: Ranitidine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 313.134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SZCMHDLOUVZYST-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C13H22N4O3S RETENTIONTIME: 1.9 IONMODE: Negative Links: MassBank EA019654; CAS 66357-35-5; CHEBI 8776; HMDB HMDB01930; KEGG D00422; PUBCHEM CID; INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N; CHEMSPIDER 4863; Comment: PrecursorMz=313.134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 5 60.0092 196 111.9991 751 116.0467 630 142.0622 563 170.0644 999 NAME: Ranitidine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 313.134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SZCMHDLOUVZYST-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C13H22N4O3S RETENTIONTIME: 1.9 IONMODE: Negative Links: MassBank EA019655; CAS 66357-35-5; CHEBI 8776; HMDB HMDB01930; KEGG D00422; PUBCHEM CID; INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N; CHEMSPIDER 4863; Comment: PrecursorMz=313.134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 4 60.0092 177 111.9988 999 116.0466 549 170.064 146 NAME: Ranitidine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 313.134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SZCMHDLOUVZYST-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C13H22N4O3S RETENTIONTIME: 1.9 IONMODE: Negative Links: MassBank EA019656; CAS 66357-35-5; CHEBI 8776; HMDB HMDB01930; KEGG D00422; PUBCHEM CID; INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N; CHEMSPIDER 4863; Comment: PrecursorMz=313.134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 2 111.999 999 116.0471 435 NAME: Ranitidine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 313.134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=FFKNXXCOXIZLJD-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C13H22N4O3S RETENTIONTIME: 1.9 IONMODE: Negative Links: MassBank EA019657; CAS 66357-35-5; CHEBI 8776; HMDB HMDB01930; KEGG D00422; PUBCHEM CID; INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N; CHEMSPIDER 4863; Comment: PrecursorMz=313.134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 111.9987 999 NAME: Ranitidine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 313.134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=FFKNXXCOXIZLJD-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C13H22N4O3S RETENTIONTIME: 1.9 IONMODE: Negative Links: MassBank EA019658; CAS 66357-35-5; CHEBI 8776; HMDB HMDB01930; KEGG D00422; PUBCHEM CID; INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N; CHEMSPIDER 4863; Comment: PrecursorMz=313.134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 4 116.0466 18 142.0622 354 170.0645 249 313.1337 999 NAME: Ranitidine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 313.134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=FFKNXXCOXIZLJD-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C13H22N4O3S RETENTIONTIME: 1.9 IONMODE: Negative Links: MassBank EA019659; CAS 66357-35-5; CHEBI 8776; HMDB HMDB01930; KEGG D00422; PUBCHEM CID; INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N; CHEMSPIDER 4863; Comment: PrecursorMz=313.134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 4 60.0092 49 116.0466 228 142.0622 541 170.0645 999 NAME: Ranitidine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 313.134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=FFKNXXCOXIZLJD-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C13H22N4O3S RETENTIONTIME: 1.9 IONMODE: Negative Links: MassBank EA019660; CAS 66357-35-5; CHEBI 8776; HMDB HMDB01930; KEGG D00422; PUBCHEM CID; INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N; CHEMSPIDER 4863; Comment: PrecursorMz=313.134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 5 60.009 226 111.9987 771 116.0464 591 142.0622 706 170.0647 999 NAME: Ranitidine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 313.134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=FFKNXXCOXIZLJD-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C13H22N4O3S RETENTIONTIME: 1.9 IONMODE: Negative Links: MassBank EA019661; CAS 66357-35-5; CHEBI 8776; HMDB HMDB01930; KEGG D00422; PUBCHEM CID; INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N; CHEMSPIDER 4863; Comment: PrecursorMz=313.134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 3 60.0092 228 111.9986 999 116.0465 229 NAME: Ranitidine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 313.134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=FFKNXXCOXIZLJD-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C13H22N4O3S RETENTIONTIME: 1.9 IONMODE: Negative Links: MassBank EA019662; CAS 66357-35-5; CHEBI 8776; HMDB HMDB01930; KEGG D00422; PUBCHEM CID; INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N; CHEMSPIDER 4863; Comment: PrecursorMz=313.134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 111.9988 999 NAME: Ranitidine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 313.134 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=FFKNXXCOXIZLJD-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C13H22N4O3S RETENTIONTIME: 1.9 IONMODE: Negative Links: MassBank EA019664; CAS 66357-35-5; CHEBI 8776; HMDB HMDB01930; KEGG D00422; PUBCHEM CID; INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N; CHEMSPIDER 4863; Comment: PrecursorMz=313.134, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 7 111.999 3 116.0462 17 142.0622 999 170.0644 458 213.1062 5 253.1307 11 279.1457 3 NAME: Diclofenac; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 294.0094 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=FFKNXXCOXIZLJD-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C14H11Cl2N1O2 RETENTIONTIME: 12.8 IONMODE: Negative Links: MassBank EA020151; CAS 15307-86-5; CHEBI 47381; KEGG C01690; PUBCHEM CID; INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N; CHEMSPIDER 2925; Comment: PrecursorMz=294.0094, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 250.0198 999 NAME: Diclofenac; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 294.0094 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=FFKNXXCOXIZLJD-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C14H11Cl2N1O2 RETENTIONTIME: 12.8 IONMODE: Negative Links: MassBank EA020152; CAS 15307-86-5; CHEBI 47381; KEGG C01690; PUBCHEM CID; INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N; CHEMSPIDER 2925; Comment: PrecursorMz=294.0094, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 250.0198 999 294.0094 146 NAME: Diclofenac; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 294.0094 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=FFKNXXCOXIZLJD-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C14H11Cl2N1O2 RETENTIONTIME: 12.8 IONMODE: Negative Links: MassBank EA020153; CAS 15307-86-5; CHEBI 47381; KEGG C01690; PUBCHEM CID; INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N; CHEMSPIDER 2925; Comment: PrecursorMz=294.0094, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 214.043 44 250.0197 999 NAME: Diclofenac; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 294.0094 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=FFKNXXCOXIZLJD-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C14H11Cl2N1O2 RETENTIONTIME: 12.8 IONMODE: Negative Links: MassBank EA020154; CAS 15307-86-5; CHEBI 47381; KEGG C01690; PUBCHEM CID; INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N; CHEMSPIDER 2925; Comment: PrecursorMz=294.0094, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 3 178.0669 120 214.0429 876 250.0198 999 NAME: Diclofenac; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 294.0094 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=FFKNXXCOXIZLJD-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C14H11Cl2N1O2 RETENTIONTIME: 12.8 IONMODE: Negative Links: MassBank EA020155; CAS 15307-86-5; CHEBI 47381; KEGG C01690; PUBCHEM CID; INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N; CHEMSPIDER 2925; Comment: PrecursorMz=294.0094, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 2 178.0667 921 214.043 999 NAME: Diclofenac; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 294.0094 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=FFKNXXCOXIZLJD-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C14H11Cl2N1O2 RETENTIONTIME: 12.8 IONMODE: Negative Links: MassBank EA020156; CAS 15307-86-5; CHEBI 47381; KEGG C01690; PUBCHEM CID; INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N; CHEMSPIDER 2925; Comment: PrecursorMz=294.0094, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 178.0666 999 NAME: Diclofenac; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 294.0094 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=FFKNXXCOXIZLJD-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C14H11Cl2N1O2 RETENTIONTIME: 12.8 IONMODE: Negative Links: MassBank EA020158; CAS 15307-86-5; CHEBI 47381; KEGG C01690; PUBCHEM CID; INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N; CHEMSPIDER 2925; Comment: PrecursorMz=294.0094, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 250.0197 999 294.0092 100 NAME: Diclofenac; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 294.0094 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=BFSZJLBDHMMCAH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C14H11Cl2N1O2 RETENTIONTIME: 12.8 IONMODE: Negative Links: MassBank EA020159; CAS 15307-86-5; CHEBI 47381; KEGG C01690; PUBCHEM CID; INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N; CHEMSPIDER 2925; Comment: PrecursorMz=294.0094, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 214.0429 40 250.0197 999 NAME: Diclofenac; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 294.0094 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=BFSZJLBDHMMCAH-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C14H11Cl2N1O2 RETENTIONTIME: 12.8 IONMODE: Negative Links: MassBank EA020160; CAS 15307-86-5; CHEBI 47381; KEGG C01690; PUBCHEM CID; INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N; CHEMSPIDER 2925; Comment: PrecursorMz=294.0094, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 3 178.0658 66 214.0431 740 250.0197 999 NAME: Diclofenac; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 294.0094 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=BFSZJLBDHMMCAH-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C14H11Cl2N1O2 RETENTIONTIME: 12.8 IONMODE: Negative Links: MassBank EA020161; CAS 15307-86-5; CHEBI 47381; KEGG C01690; PUBCHEM CID; INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N; CHEMSPIDER 2925; Comment: PrecursorMz=294.0094, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 3 178.0659 497 214.043 999 250.0192 530 NAME: Diclofenac; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 294.0094 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=BFSZJLBDHMMCAH-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C14H11Cl2N1O2 RETENTIONTIME: 12.8 IONMODE: Negative Links: MassBank EA020162; CAS 15307-86-5; CHEBI 47381; KEGG C01690; PUBCHEM CID; INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N; CHEMSPIDER 2925; Comment: PrecursorMz=294.0094, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 178.0661 999 NAME: Diclofenac; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 294.0094 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=BFSZJLBDHMMCAH-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C14H11Cl2N1O2 RETENTIONTIME: 12.8 IONMODE: Negative Links: MassBank EA020163; CAS 15307-86-5; CHEBI 47381; KEGG C01690; PUBCHEM CID; INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N; CHEMSPIDER 2925; Comment: PrecursorMz=294.0094, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 2 178.0658 999 250.02 651 NAME: Diclofenac; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 294.0094 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=BFSZJLBDHMMCAH-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C14H11Cl2N1O2 RETENTIONTIME: 12.8 IONMODE: Negative Links: MassBank EA020164; CAS 15307-86-5; CHEBI 47381; KEGG C01690; PUBCHEM CID; INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N; CHEMSPIDER 2925; Comment: PrecursorMz=294.0094, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 250.0198 999 NAME: Naproxen; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 229.087 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BFSZJLBDHMMCAH-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C14H14O3 RETENTIONTIME: 10 IONMODE: Negative Links: MassBank EA020251; CAS 26159-31-9; HMDB HMDB01923; LIPIDMAPS C01517; PUBCHEM CID; INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N; CHEMSPIDER 1262; Comment: PrecursorMz=229.087, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 185.0974 999 NAME: Naproxen; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 229.087 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BFSZJLBDHMMCAH-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C14H14O3 RETENTIONTIME: 10 IONMODE: Negative Links: MassBank EA020264; CAS 26159-31-9; HMDB HMDB01923; LIPIDMAPS C01517; PUBCHEM CID; INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N; CHEMSPIDER 1262; Comment: PrecursorMz=229.087, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 185.0963 999 NAME: Ibuprofen; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 205.1234 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: 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=BFSZJLBDHMMCAH-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C13H18O2 RETENTIONTIME: 13.2 IONMODE: Negative Links: MassBank EA020351; CAS 51146-56-6; KEGG D03715; PUBCHEM CID; INCHIKEY HEFNNWSXXWATRW-JTQLQIEISA-N; CHEMSPIDER 36498; Comment: PrecursorMz=205.1234, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 159.118 999 NAME: Ibuprofen; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 205.1234 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: 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=BFSZJLBDHMMCAH-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C13H18O2 RETENTIONTIME: 13.2 IONMODE: Negative Links: MassBank EA020352; CAS 51146-56-6; KEGG D03715; PUBCHEM CID; INCHIKEY HEFNNWSXXWATRW-JTQLQIEISA-N; CHEMSPIDER 36498; Comment: PrecursorMz=205.1234, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 159.1179 999 NAME: Ibuprofen; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 205.1234 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: 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=BFSZJLBDHMMCAH-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C13H18O2 RETENTIONTIME: 13.2 IONMODE: Negative Links: MassBank EA020358; CAS 51146-56-6; KEGG D03715; PUBCHEM CID; INCHIKEY HEFNNWSXXWATRW-JTQLQIEISA-N; CHEMSPIDER 36498; Comment: PrecursorMz=205.1234, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 159.118 999 NAME: Ibuprofen; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 205.1234 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: 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=BFSZJLBDHMMCAH-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C13H18O2 RETENTIONTIME: 13.2 IONMODE: Negative Links: MassBank EA020364; CAS 51146-56-6; KEGG D03715; PUBCHEM CID; INCHIKEY HEFNNWSXXWATRW-JTQLQIEISA-N; CHEMSPIDER 36498; Comment: PrecursorMz=205.1234, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 159.1181 999 NAME: Clofibric acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 213.0324 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=BFSZJLBDHMMCAH-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C10H11ClO3 RETENTIONTIME: 10.1 IONMODE: Negative Links: MassBank EA020451; CAS 882-09-7; CHEBI 34648; KEGG D07723; PUBCHEM CID; INCHIKEY TXCGAZHTZHNUAI-UHFFFAOYSA-N; CHEMSPIDER 2695; Comment: PrecursorMz=213.0324, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 3 85.0297 284 126.9959 999 213.0447 5 NAME: Clofibric acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 213.0324 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=BFSZJLBDHMMCAH-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C10H11ClO3 RETENTIONTIME: 10.1 IONMODE: Negative Links: MassBank EA020452; CAS 882-09-7; CHEBI 34648; KEGG D07723; PUBCHEM CID; INCHIKEY TXCGAZHTZHNUAI-UHFFFAOYSA-N; CHEMSPIDER 2695; Comment: PrecursorMz=213.0324, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 3 85.0296 188 126.9955 999 213.0324 453 NAME: Clofibric acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 213.0324 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=HYHJOUPYTUBFIX-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C10H11ClO3 RETENTIONTIME: 10.1 IONMODE: Negative Links: MassBank EA020453; CAS 882-09-7; CHEBI 34648; KEGG D07723; PUBCHEM CID; INCHIKEY TXCGAZHTZHNUAI-UHFFFAOYSA-N; CHEMSPIDER 2695; Comment: PrecursorMz=213.0324, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 85.0297 63 126.9959 999 NAME: Clofibric acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 213.0324 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=HYHJOUPYTUBFIX-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C10H11ClO3 RETENTIONTIME: 10.1 IONMODE: Negative Links: MassBank EA020454; CAS 882-09-7; CHEBI 34648; KEGG D07723; PUBCHEM CID; INCHIKEY TXCGAZHTZHNUAI-UHFFFAOYSA-N; CHEMSPIDER 2695; Comment: PrecursorMz=213.0324, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 3 85.0296 39 126.9955 999 213.0436 20 NAME: Clofibric acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 213.0324 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=HYHJOUPYTUBFIX-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C10H11ClO3 RETENTIONTIME: 10.1 IONMODE: Negative Links: MassBank EA020455; CAS 882-09-7; CHEBI 34648; KEGG D07723; PUBCHEM CID; INCHIKEY TXCGAZHTZHNUAI-UHFFFAOYSA-N; CHEMSPIDER 2695; Comment: PrecursorMz=213.0324, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 2 85.0293 20 126.9957 999 NAME: Clofibric acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 213.0324 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=HYHJOUPYTUBFIX-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C10H11ClO3 RETENTIONTIME: 10.1 IONMODE: Negative Links: MassBank EA020456; CAS 882-09-7; CHEBI 34648; KEGG D07723; PUBCHEM CID; INCHIKEY TXCGAZHTZHNUAI-UHFFFAOYSA-N; CHEMSPIDER 2695; Comment: PrecursorMz=213.0324, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 126.9957 999 NAME: Clofibric acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 213.0324 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=HYHJOUPYTUBFIX-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C10H11ClO3 RETENTIONTIME: 10.1 IONMODE: Negative Links: MassBank EA020457; CAS 882-09-7; CHEBI 34648; KEGG D07723; PUBCHEM CID; INCHIKEY TXCGAZHTZHNUAI-UHFFFAOYSA-N; CHEMSPIDER 2695; Comment: PrecursorMz=213.0324, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 126.9955 999 NAME: Clofibric acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 213.0324 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=HYHJOUPYTUBFIX-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C10H11ClO3 RETENTIONTIME: 10.1 IONMODE: Negative Links: MassBank EA020458; CAS 882-09-7; CHEBI 34648; KEGG D07723; PUBCHEM CID; INCHIKEY TXCGAZHTZHNUAI-UHFFFAOYSA-N; CHEMSPIDER 2695; Comment: PrecursorMz=213.0324, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 3 85.0295 172 126.9956 999 213.032 481 NAME: Clofibric acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 213.0324 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=HYHJOUPYTUBFIX-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C10H11ClO3 RETENTIONTIME: 10.1 IONMODE: Negative Links: MassBank EA020459; CAS 882-09-7; CHEBI 34648; KEGG D07723; PUBCHEM CID; INCHIKEY TXCGAZHTZHNUAI-UHFFFAOYSA-N; CHEMSPIDER 2695; Comment: PrecursorMz=213.0324, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 85.0295 80 126.9957 999 NAME: Clofibric acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 213.0324 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=HYHJOUPYTUBFIX-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C10H11ClO3 RETENTIONTIME: 10.1 IONMODE: Negative Links: MassBank EA020460; CAS 882-09-7; CHEBI 34648; KEGG D07723; PUBCHEM CID; INCHIKEY TXCGAZHTZHNUAI-UHFFFAOYSA-N; CHEMSPIDER 2695; Comment: PrecursorMz=213.0324, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 1 126.9959 999 NAME: Clofibric acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 213.0324 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=HYHJOUPYTUBFIX-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C10H11ClO3 RETENTIONTIME: 10.1 IONMODE: Negative Links: MassBank EA020461; CAS 882-09-7; CHEBI 34648; KEGG D07723; PUBCHEM CID; INCHIKEY TXCGAZHTZHNUAI-UHFFFAOYSA-N; CHEMSPIDER 2695; Comment: PrecursorMz=213.0324, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 2 85.0296 26 126.9957 999 NAME: Clofibric acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 213.0324 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=HYHJOUPYTUBFIX-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C10H11ClO3 RETENTIONTIME: 10.1 IONMODE: Negative Links: MassBank EA020462; CAS 882-09-7; CHEBI 34648; KEGG D07723; PUBCHEM CID; INCHIKEY TXCGAZHTZHNUAI-UHFFFAOYSA-N; CHEMSPIDER 2695; Comment: PrecursorMz=213.0324, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 126.9958 999 NAME: Clofibric acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 213.0324 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=HYHJOUPYTUBFIX-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C10H11ClO3 RETENTIONTIME: 10.1 IONMODE: Negative Links: MassBank EA020463; CAS 882-09-7; CHEBI 34648; KEGG D07723; PUBCHEM CID; INCHIKEY TXCGAZHTZHNUAI-UHFFFAOYSA-N; CHEMSPIDER 2695; Comment: PrecursorMz=213.0324, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 126.9954 999 NAME: Ketoprofen; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 253.087 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=HYHJOUPYTUBFIX-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C16H14O3 RETENTIONTIME: 9.6 IONMODE: Negative Links: MassBank EA020551; CAS 22071-15-4; CHEBI 6128; KEGG C01716; PUBCHEM CID; INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N; CHEMSPIDER 3693; Comment: PrecursorMz=253.087, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 7 169.0653 2 185.0609 6 197.0611 394 209.0974 999 213.0916 2 223.0764 4 241.0872 2 NAME: Ketoprofen; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 253.087 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=HYHJOUPYTUBFIX-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C16H14O3 RETENTIONTIME: 9.6 IONMODE: Negative Links: MassBank EA020552; CAS 22071-15-4; CHEBI 6128; KEGG C01716; PUBCHEM CID; INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N; CHEMSPIDER 3693; Comment: PrecursorMz=253.087, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 7 169.0662 7 185.0609 13 197.061 999 209.0971 11 213.0916 8 223.0766 7 241.0869 47 NAME: Ketoprofen; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 253.087 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=HYHJOUPYTUBFIX-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C16H14O3 RETENTIONTIME: 9.6 IONMODE: Negative Links: MassBank EA020553; CAS 22071-15-4; CHEBI 6128; KEGG C01716; PUBCHEM CID; INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N; CHEMSPIDER 3693; Comment: PrecursorMz=253.087, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 197.0611 999 NAME: Ketoprofen; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 253.087 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=HKAMKLBXTLTVCN-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C16H14O3 RETENTIONTIME: 9.6 IONMODE: Negative Links: MassBank EA020558; CAS 22071-15-4; CHEBI 6128; KEGG C01716; PUBCHEM CID; INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N; CHEMSPIDER 3693; Comment: PrecursorMz=253.087, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 4 169.066 10 185.061 18 197.0609 999 241.0866 30 NAME: Ketoprofen; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 253.087 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=HKAMKLBXTLTVCN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C16H14O3 RETENTIONTIME: 9.6 IONMODE: Negative Links: MassBank EA020559; CAS 22071-15-4; CHEBI 6128; KEGG C01716; PUBCHEM CID; INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N; CHEMSPIDER 3693; Comment: PrecursorMz=253.087, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 197.0607 999 NAME: Ketoprofen; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 253.087 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=HKAMKLBXTLTVCN-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C16H14O3 RETENTIONTIME: 9.6 IONMODE: Negative Links: MassBank EA020564; CAS 22071-15-4; CHEBI 6128; KEGG C01716; PUBCHEM CID; INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N; CHEMSPIDER 3693; Comment: PrecursorMz=253.087, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 4 185.0608 3 197.061 391 209.0974 999 213.0914 1 NAME: Indomethacin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 356.0695 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=HKAMKLBXTLTVCN-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C19H16ClNO4 RETENTIONTIME: 12.8 IONMODE: Negative Links: MassBank EA020751; CAS 53-86-1; CHEBI 49662; KEGG C01926; PUBCHEM CID; INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N; CHEMSPIDER 3584; Comment: PrecursorMz=356.0695, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 312.0791 999 NAME: Indomethacin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 356.0695 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=HKAMKLBXTLTVCN-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C19H16ClNO4 RETENTIONTIME: 12.8 IONMODE: Negative Links: MassBank EA020752; CAS 53-86-1; CHEBI 49662; KEGG C01926; PUBCHEM CID; INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N; CHEMSPIDER 3584; Comment: PrecursorMz=356.0695, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 270.068 143 312.0801 999 NAME: Indomethacin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 356.0695 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=HKAMKLBXTLTVCN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C19H16ClNO4 RETENTIONTIME: 12.8 IONMODE: Negative Links: MassBank EA020753; CAS 53-86-1; CHEBI 49662; KEGG C01926; PUBCHEM CID; INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N; CHEMSPIDER 3584; Comment: PrecursorMz=356.0695, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 297.0565 999 312.0788 353 NAME: Indomethacin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 356.0695 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=HKAMKLBXTLTVCN-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C19H16ClNO4 RETENTIONTIME: 12.8 IONMODE: Negative Links: MassBank EA020754; CAS 53-86-1; CHEBI 49662; KEGG C01926; PUBCHEM CID; INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N; CHEMSPIDER 3584; Comment: PrecursorMz=356.0695, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 158.0617 999 312.078 673 NAME: Indomethacin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 356.0695 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=HKAMKLBXTLTVCN-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C19H16ClNO4 RETENTIONTIME: 12.8 IONMODE: Negative Links: MassBank EA020755; CAS 53-86-1; CHEBI 49662; KEGG C01926; PUBCHEM CID; INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N; CHEMSPIDER 3584; Comment: PrecursorMz=356.0695, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 2 158.061 899 282.0336 999 NAME: Indomethacin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 356.0695 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=HKAMKLBXTLTVCN-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C19H16ClNO4 RETENTIONTIME: 12.8 IONMODE: Negative Links: MassBank EA020756; CAS 53-86-1; CHEBI 49662; KEGG C01926; PUBCHEM CID; INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N; CHEMSPIDER 3584; Comment: PrecursorMz=356.0695, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 158.0613 999 NAME: Indomethacin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 356.0695 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=HKAMKLBXTLTVCN-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C19H16ClNO4 RETENTIONTIME: 12.8 IONMODE: Negative Links: MassBank EA020757; CAS 53-86-1; CHEBI 49662; KEGG C01926; PUBCHEM CID; INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N; CHEMSPIDER 3584; Comment: PrecursorMz=356.0695, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 158.0613 999 NAME: Indomethacin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 356.0695 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=HKAMKLBXTLTVCN-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C19H16ClNO4 RETENTIONTIME: 12.8 IONMODE: Negative Links: MassBank EA020758; CAS 53-86-1; CHEBI 49662; KEGG C01926; PUBCHEM CID; INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N; CHEMSPIDER 3584; Comment: PrecursorMz=356.0695, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 3 270.0682 46 297.0557 74 312.0795 999 NAME: Indomethacin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 356.0695 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=HKAMKLBXTLTVCN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C19H16ClNO4 RETENTIONTIME: 12.8 IONMODE: Negative Links: MassBank EA020759; CAS 53-86-1; CHEBI 49662; KEGG C01926; PUBCHEM CID; INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N; CHEMSPIDER 3584; Comment: PrecursorMz=356.0695, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 3 270.0688 147 297.0561 999 312.0797 367 NAME: Indomethacin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 356.0695 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=HKAMKLBXTLTVCN-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C19H16ClNO4 RETENTIONTIME: 12.8 IONMODE: Negative Links: MassBank EA020760; CAS 53-86-1; CHEBI 49662; KEGG C01926; PUBCHEM CID; INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N; CHEMSPIDER 3584; Comment: PrecursorMz=356.0695, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 3 158.061 999 297.0568 845 312.0773 350 NAME: Indomethacin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 356.0695 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=HKAMKLBXTLTVCN-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C19H16ClNO4 RETENTIONTIME: 12.8 IONMODE: Negative Links: MassBank EA020761; CAS 53-86-1; CHEBI 49662; KEGG C01926; PUBCHEM CID; INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N; CHEMSPIDER 3584; Comment: PrecursorMz=356.0695, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 2 158.0611 858 282.0326 999 NAME: Indomethacin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 356.0695 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=YQIXRXMOJFQVBV-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C19H16ClNO4 RETENTIONTIME: 12.8 IONMODE: Negative Links: MassBank EA020762; CAS 53-86-1; CHEBI 49662; KEGG C01926; PUBCHEM CID; INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N; CHEMSPIDER 3584; Comment: PrecursorMz=356.0695, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 158.061 999 NAME: Indomethacin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 356.0695 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=YQIXRXMOJFQVBV-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C19H16ClNO4 RETENTIONTIME: 12.8 IONMODE: Negative Links: MassBank EA020764; CAS 53-86-1; CHEBI 49662; KEGG C01926; PUBCHEM CID; INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N; CHEMSPIDER 3584; Comment: PrecursorMz=356.0695, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 312.0793 999 NAME: Mefenamic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 240.103 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=YQIXRXMOJFQVBV-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C15H15N1O2 RETENTIONTIME: 14.6 IONMODE: Negative Links: MassBank EA020851; CAS 61-68-7; KEGG C02168; PUBCHEM CID; INCHIKEY HYYBABOKPJLUIN-UHFFFAOYSA-N; CHEMSPIDER 3904; Comment: PrecursorMz=240.103, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 180.0817 1 196.1136 999 NAME: Mefenamic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 240.103 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=YQIXRXMOJFQVBV-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C15H15N1O2 RETENTIONTIME: 14.6 IONMODE: Negative Links: MassBank EA020852; CAS 61-68-7; KEGG C02168; PUBCHEM CID; INCHIKEY HYYBABOKPJLUIN-UHFFFAOYSA-N; CHEMSPIDER 3904; Comment: PrecursorMz=240.103, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 196.1136 39 240.1031 999 NAME: Mefenamic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 240.103 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=YQIXRXMOJFQVBV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C15H15N1O2 RETENTIONTIME: 14.6 IONMODE: Negative Links: MassBank EA020853; CAS 61-68-7; KEGG C02168; PUBCHEM CID; INCHIKEY HYYBABOKPJLUIN-UHFFFAOYSA-N; CHEMSPIDER 3904; Comment: PrecursorMz=240.103, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 196.1133 999 240.1029 695 NAME: Mefenamic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 240.103 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=YQIXRXMOJFQVBV-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C15H15N1O2 RETENTIONTIME: 14.6 IONMODE: Negative Links: MassBank EA020854; CAS 61-68-7; KEGG C02168; PUBCHEM CID; INCHIKEY HYYBABOKPJLUIN-UHFFFAOYSA-N; CHEMSPIDER 3904; Comment: PrecursorMz=240.103, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 6 179.0865 4 180.0822 11 192.0821 9 194.0972 6 196.1133 999 240.1029 31 NAME: Mefenamic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 240.103 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=YQIXRXMOJFQVBV-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C15H15N1O2 RETENTIONTIME: 14.6 IONMODE: Negative Links: MassBank EA020855; CAS 61-68-7; KEGG C02168; PUBCHEM CID; INCHIKEY HYYBABOKPJLUIN-UHFFFAOYSA-N; CHEMSPIDER 3904; Comment: PrecursorMz=240.103, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 5 179.0865 29 180.082 71 192.082 89 194.0976 56 196.1133 999 NAME: Mefenamic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 240.103 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=YQIXRXMOJFQVBV-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C15H15N1O2 RETENTIONTIME: 14.6 IONMODE: Negative Links: MassBank EA020856; CAS 61-68-7; KEGG C02168; PUBCHEM CID; INCHIKEY HYYBABOKPJLUIN-UHFFFAOYSA-N; CHEMSPIDER 3904; Comment: PrecursorMz=240.103, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 6 92.0504 73 179.0866 152 180.0819 335 192.0821 388 194.0974 241 196.1128 999 NAME: Mefenamic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 240.103 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=YQIXRXMOJFQVBV-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C15H15N1O2 RETENTIONTIME: 14.6 IONMODE: Negative Links: MassBank EA020857; CAS 61-68-7; KEGG C02168; PUBCHEM CID; INCHIKEY HYYBABOKPJLUIN-UHFFFAOYSA-N; CHEMSPIDER 3904; Comment: PrecursorMz=240.103, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 5 92.0505 662 179.086 398 180.0817 999 192.0816 702 194.097 658 NAME: Mefenamic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 240.103 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=YQIXRXMOJFQVBV-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C15H15N1O2 RETENTIONTIME: 14.6 IONMODE: Negative Links: MassBank EA020858; CAS 61-68-7; KEGG C02168; PUBCHEM CID; INCHIKEY HYYBABOKPJLUIN-UHFFFAOYSA-N; CHEMSPIDER 3904; Comment: PrecursorMz=240.103, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 196.1131 34 240.1031 999 NAME: Mefenamic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 240.103 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=YQIXRXMOJFQVBV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C15H15N1O2 RETENTIONTIME: 14.6 IONMODE: Negative Links: MassBank EA020859; CAS 61-68-7; KEGG C02168; PUBCHEM CID; INCHIKEY HYYBABOKPJLUIN-UHFFFAOYSA-N; CHEMSPIDER 3904; Comment: PrecursorMz=240.103, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 196.1134 999 240.103 684 NAME: Mefenamic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 240.103 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=YQIXRXMOJFQVBV-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C15H15N1O2 RETENTIONTIME: 14.6 IONMODE: Negative Links: MassBank EA020860; CAS 61-68-7; KEGG C02168; PUBCHEM CID; INCHIKEY HYYBABOKPJLUIN-UHFFFAOYSA-N; CHEMSPIDER 3904; Comment: PrecursorMz=240.103, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 6 179.0871 3 180.0817 7 192.0815 7 194.0981 5 196.1133 999 240.103 22 NAME: Mefenamic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 240.103 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=YQIXRXMOJFQVBV-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C15H15N1O2 RETENTIONTIME: 14.6 IONMODE: Negative Links: MassBank EA020861; CAS 61-68-7; KEGG C02168; PUBCHEM CID; INCHIKEY HYYBABOKPJLUIN-UHFFFAOYSA-N; CHEMSPIDER 3904; Comment: PrecursorMz=240.103, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 5 179.0868 26 180.0817 71 192.0822 65 194.0974 44 196.1132 999 NAME: Mefenamic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 240.103 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=YQIXRXMOJFQVBV-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C15H15N1O2 RETENTIONTIME: 14.6 IONMODE: Negative Links: MassBank EA020862; CAS 61-68-7; KEGG C02168; PUBCHEM CID; INCHIKEY HYYBABOKPJLUIN-UHFFFAOYSA-N; CHEMSPIDER 3904; Comment: PrecursorMz=240.103, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 6 92.0504 32 179.0864 133 180.0819 344 192.0815 335 194.0975 301 196.113 999 NAME: Mefenamic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 240.103 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=ZJMZZNVGNSWOOM-UHFFFAOYNA-N COLLISIONENERGY: 90 FORMULA: C15H15N1O2 RETENTIONTIME: 14.6 IONMODE: Negative Links: MassBank EA020863; CAS 61-68-7; KEGG C02168; PUBCHEM CID; INCHIKEY HYYBABOKPJLUIN-UHFFFAOYSA-N; CHEMSPIDER 3904; Comment: PrecursorMz=240.103, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 6 92.0504 724 179.0865 482 180.0816 978 192.081 820 194.0978 999 196.1128 945 NAME: Mefenamic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 240.103 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=ZJMZZNVGNSWOOM-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C15H15N1O2 RETENTIONTIME: 14.6 IONMODE: Negative Links: MassBank EA020864; CAS 61-68-7; KEGG C02168; PUBCHEM CID; INCHIKEY HYYBABOKPJLUIN-UHFFFAOYSA-N; CHEMSPIDER 3904; Comment: PrecursorMz=240.103, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 196.1136 999 240.103 1 NAME: Bezafibrate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 360.1008 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=ZJMZZNVGNSWOOM-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C19H20ClNO4 RETENTIONTIME: 10.5 IONMODE: Negative Links: MassBank EA020951; CAS 41859-67-0; CHEBI 47612; KEGG D01366; PUBCHEM CID; INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N; CHEMSPIDER 35728; Comment: PrecursorMz=360.1008, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 274.0642 999 316.1117 7 NAME: Bezafibrate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 360.1008 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=ZJMZZNVGNSWOOM-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C19H20ClNO4 RETENTIONTIME: 10.5 IONMODE: Negative Links: MassBank EA020952; CAS 41859-67-0; CHEBI 47612; KEGG D01366; PUBCHEM CID; INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N; CHEMSPIDER 35728; Comment: PrecursorMz=360.1008, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 4 85.0295 54 154.0067 7 274.0641 530 360.1014 999 NAME: Bezafibrate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 360.1008 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=ZJMZZNVGNSWOOM-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C19H20ClNO4 RETENTIONTIME: 10.5 IONMODE: Negative Links: MassBank EA020953; CAS 41859-67-0; CHEBI 47612; KEGG D01366; PUBCHEM CID; INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N; CHEMSPIDER 35728; Comment: PrecursorMz=360.1008, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 3 85.0296 75 154.0065 27 274.0643 999 NAME: Bezafibrate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 360.1008 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=ZJMZZNVGNSWOOM-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C19H20ClNO4 RETENTIONTIME: 10.5 IONMODE: Negative Links: MassBank EA020954; CAS 41859-67-0; CHEBI 47612; KEGG D01366; PUBCHEM CID; INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N; CHEMSPIDER 35728; Comment: PrecursorMz=360.1008, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 3 85.0297 215 154.0068 999 274.0645 981 NAME: Bezafibrate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 360.1008 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=ZJMZZNVGNSWOOM-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C19H20ClNO4 RETENTIONTIME: 10.5 IONMODE: Negative Links: MassBank EA020955; CAS 41859-67-0; CHEBI 47612; KEGG D01366; PUBCHEM CID; INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N; CHEMSPIDER 35728; Comment: PrecursorMz=360.1008, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 3 85.0295 157 154.0066 999 274.0629 81 NAME: Bezafibrate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 360.1008 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=ZJMZZNVGNSWOOM-UHFFFAOYNA-N COLLISIONENERGY: 75 FORMULA: C19H20ClNO4 RETENTIONTIME: 10.5 IONMODE: Negative Links: MassBank EA020956; CAS 41859-67-0; CHEBI 47612; KEGG D01366; PUBCHEM CID; INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N; CHEMSPIDER 35728; Comment: PrecursorMz=360.1008, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 2 85.0293 367 154.0065 999 NAME: Bezafibrate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 360.1008 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=ZJMZZNVGNSWOOM-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C19H20ClNO4 RETENTIONTIME: 10.5 IONMODE: Negative Links: MassBank EA020958; CAS 41859-67-0; CHEBI 47612; KEGG D01366; PUBCHEM CID; INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N; CHEMSPIDER 35728; Comment: PrecursorMz=360.1008, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 3 85.0295 42 274.064 553 360.1008 999 NAME: Bezafibrate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 360.1008 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=ZJMZZNVGNSWOOM-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C19H20ClNO4 RETENTIONTIME: 10.5 IONMODE: Negative Links: MassBank EA020959; CAS 41859-67-0; CHEBI 47612; KEGG D01366; PUBCHEM CID; INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N; CHEMSPIDER 35728; Comment: PrecursorMz=360.1008, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 3 85.0295 68 154.0066 22 274.0642 999 NAME: Bezafibrate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 360.1008 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=ZJMZZNVGNSWOOM-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C19H20ClNO4 RETENTIONTIME: 10.5 IONMODE: Negative Links: MassBank EA020960; CAS 41859-67-0; CHEBI 47612; KEGG D01366; PUBCHEM CID; INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N; CHEMSPIDER 35728; Comment: PrecursorMz=360.1008, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 3 85.0295 136 154.0066 925 274.064 999 NAME: Bezafibrate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 360.1008 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=ZJMZZNVGNSWOOM-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C19H20ClNO4 RETENTIONTIME: 10.5 IONMODE: Negative Links: MassBank EA020961; CAS 41859-67-0; CHEBI 47612; KEGG D01366; PUBCHEM CID; INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N; CHEMSPIDER 35728; Comment: PrecursorMz=360.1008, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 3 85.0294 95 154.0066 999 274.0624 66 NAME: Bezafibrate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 360.1008 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=ZJMZZNVGNSWOOM-UHFFFAOYNA-N COLLISIONENERGY: 75 FORMULA: C19H20ClNO4 RETENTIONTIME: 10.5 IONMODE: Negative Links: MassBank EA020962; CAS 41859-67-0; CHEBI 47612; KEGG D01366; PUBCHEM CID; INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N; CHEMSPIDER 35728; Comment: PrecursorMz=360.1008, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 2 85.0295 244 154.0067 999 NAME: Bezafibrate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 360.1008 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=ZJMZZNVGNSWOOM-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C19H20ClNO4 RETENTIONTIME: 10.5 IONMODE: Negative Links: MassBank EA020964; CAS 41859-67-0; CHEBI 47612; KEGG D01366; PUBCHEM CID; INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N; CHEMSPIDER 35728; Comment: PrecursorMz=360.1008, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 274.0641 999 316.1109 3 NAME: Paracetamol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 150.0561 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BZRUVKZGXNSXMB-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C8H9N1O2 RETENTIONTIME: 2.2 IONMODE: Negative Links: MassBank EA024351; CAS 103-90-2; CHEBI 46195; HMDB HMDB01859; KEGG C06804; PUBCHEM CID; INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N; CHEMSPIDER 1906; Comment: PrecursorMz=150.0561, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 107.0376 852 150.0562 999 NAME: Paracetamol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 150.0561 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BZRUVKZGXNSXMB-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C8H9N1O2 RETENTIONTIME: 2.2 IONMODE: Negative Links: MassBank EA024352; CAS 103-90-2; CHEBI 46195; HMDB HMDB01859; KEGG C06804; PUBCHEM CID; INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N; CHEMSPIDER 1906; Comment: PrecursorMz=150.0561, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 150.056 999 NAME: Paracetamol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 150.0561 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BZRUVKZGXNSXMB-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C8H9N1O2 RETENTIONTIME: 2.2 IONMODE: Negative Links: MassBank EA024353; CAS 103-90-2; CHEBI 46195; HMDB HMDB01859; KEGG C06804; PUBCHEM CID; INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N; CHEMSPIDER 1906; Comment: PrecursorMz=150.0561, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 150.0563 999 NAME: Paracetamol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 150.0561 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BZRUVKZGXNSXMB-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C8H9N1O2 RETENTIONTIME: 2.2 IONMODE: Negative Links: MassBank EA024354; CAS 103-90-2; CHEBI 46195; HMDB HMDB01859; KEGG C06804; PUBCHEM CID; INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N; CHEMSPIDER 1906; Comment: PrecursorMz=150.0561, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 107.0375 288 150.0561 999 NAME: Paracetamol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 150.0561 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BZRUVKZGXNSXMB-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C8H9N1O2 RETENTIONTIME: 2.2 IONMODE: Negative Links: MassBank EA024355; CAS 103-90-2; CHEBI 46195; HMDB HMDB01859; KEGG C06804; PUBCHEM CID; INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N; CHEMSPIDER 1906; Comment: PrecursorMz=150.0561, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 2 107.0377 999 150.0561 783 NAME: Paracetamol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 150.0561 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BZRUVKZGXNSXMB-UHFFFAOYNA-N COLLISIONENERGY: 75 FORMULA: C8H9N1O2 RETENTIONTIME: 2.2 IONMODE: Negative Links: MassBank EA024356; CAS 103-90-2; CHEBI 46195; HMDB HMDB01859; KEGG C06804; PUBCHEM CID; INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N; CHEMSPIDER 1906; Comment: PrecursorMz=150.0561, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 107.0376 999 NAME: Paracetamol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 150.0561 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BZRUVKZGXNSXMB-UHFFFAOYNA-N COLLISIONENERGY: 90 FORMULA: C8H9N1O2 RETENTIONTIME: 2.2 IONMODE: Negative Links: MassBank EA024357; CAS 103-90-2; CHEBI 46195; HMDB HMDB01859; KEGG C06804; PUBCHEM CID; INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N; CHEMSPIDER 1906; Comment: PrecursorMz=150.0561, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 107.0375 999 NAME: Paracetamol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 150.0561 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BZRUVKZGXNSXMB-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C8H9N1O2 RETENTIONTIME: 2.2 IONMODE: Negative Links: MassBank EA024358; CAS 103-90-2; CHEBI 46195; HMDB HMDB01859; KEGG C06804; PUBCHEM CID; INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N; CHEMSPIDER 1906; Comment: PrecursorMz=150.0561, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 150.0561 999 NAME: Paracetamol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 150.0561 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BZRUVKZGXNSXMB-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C8H9N1O2 RETENTIONTIME: 2.2 IONMODE: Negative Links: MassBank EA024359; CAS 103-90-2; CHEBI 46195; HMDB HMDB01859; KEGG C06804; PUBCHEM CID; INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N; CHEMSPIDER 1906; Comment: PrecursorMz=150.0561, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 150.056 999 NAME: Paracetamol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 150.0561 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BZRUVKZGXNSXMB-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C8H9N1O2 RETENTIONTIME: 2.2 IONMODE: Negative Links: MassBank EA024360; CAS 103-90-2; CHEBI 46195; HMDB HMDB01859; KEGG C06804; PUBCHEM CID; INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N; CHEMSPIDER 1906; Comment: PrecursorMz=150.0561, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 107.0374 200 150.0559 999 NAME: Paracetamol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 150.0561 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BZRUVKZGXNSXMB-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C8H9N1O2 RETENTIONTIME: 2.2 IONMODE: Negative Links: MassBank EA024361; CAS 103-90-2; CHEBI 46195; HMDB HMDB01859; KEGG C06804; PUBCHEM CID; INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N; CHEMSPIDER 1906; Comment: PrecursorMz=150.0561, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 2 107.0375 999 150.056 810 NAME: Paracetamol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 150.0561 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BZRUVKZGXNSXMB-UHFFFAOYNA-N COLLISIONENERGY: 75 FORMULA: C8H9N1O2 RETENTIONTIME: 2.2 IONMODE: Negative Links: MassBank EA024362; CAS 103-90-2; CHEBI 46195; HMDB HMDB01859; KEGG C06804; PUBCHEM CID; INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N; CHEMSPIDER 1906; Comment: PrecursorMz=150.0561, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 107.0374 999 NAME: Paracetamol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 150.0561 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BZRUVKZGXNSXMB-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C8H9N1O2 RETENTIONTIME: 2.2 IONMODE: Negative Links: MassBank EA024364; CAS 103-90-2; CHEBI 46195; HMDB HMDB01859; KEGG C06804; PUBCHEM CID; INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N; CHEMSPIDER 1906; Comment: PrecursorMz=150.0561, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 107.0375 325 150.056 999 NAME: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 351.0769 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=BZRUVKZGXNSXMB-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C14H16N4O5S RETENTIONTIME: 6.4 IONMODE: Negative Links: MassBank EA024551; CAS 24341-30-8; PUBCHEM CID; INCHIKEY DQWIIKBKAIPUPY-UHFFFAOYSA-N; CHEMSPIDER 147099; Comment: PrecursorMz=351.0769, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 9 122.0362 624 134.0612 449 139.0387 114 153.0543 222 154.0623 509 196.0728 999 217.0163 55 271.1197 558 351.0753 27 NAME: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 351.0769 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=LMKQNTMFZLAJDV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C14H16N4O5S RETENTIONTIME: 6.4 IONMODE: Negative Links: MassBank EA024553; CAS 24341-30-8; PUBCHEM CID; INCHIKEY DQWIIKBKAIPUPY-UHFFFAOYSA-N; CHEMSPIDER 147099; Comment: PrecursorMz=351.0769, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 4 122.0364 108 134.0611 133 196.0729 174 351.0752 999 NAME: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 351.0769 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=LMKQNTMFZLAJDV-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C14H16N4O5S RETENTIONTIME: 6.4 IONMODE: Negative Links: MassBank EA024554; CAS 24341-30-8; PUBCHEM CID; INCHIKEY DQWIIKBKAIPUPY-UHFFFAOYSA-N; CHEMSPIDER 147099; Comment: PrecursorMz=351.0769, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 122.0359 999 134.0611 868 NAME: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 351.0769 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=LMKQNTMFZLAJDV-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C14H16N4O5S RETENTIONTIME: 6.4 IONMODE: Negative Links: MassBank EA024555; CAS 24341-30-8; PUBCHEM CID; INCHIKEY DQWIIKBKAIPUPY-UHFFFAOYSA-N; CHEMSPIDER 147099; Comment: PrecursorMz=351.0769, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 3 122.0363 999 134.0613 621 154.0631 807 NAME: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 351.0769 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=LMKQNTMFZLAJDV-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C14H16N4O5S RETENTIONTIME: 6.4 IONMODE: Negative Links: MassBank EA024556; CAS 24341-30-8; PUBCHEM CID; INCHIKEY DQWIIKBKAIPUPY-UHFFFAOYSA-N; CHEMSPIDER 147099; Comment: PrecursorMz=351.0769, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 4 66.0097 491 122.0358 999 139.038 830 196.0729 376 NAME: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 351.0769 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=LMKQNTMFZLAJDV-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C14H16N4O5S RETENTIONTIME: 6.4 IONMODE: Negative Links: MassBank EA024557; CAS 24341-30-8; PUBCHEM CID; INCHIKEY DQWIIKBKAIPUPY-UHFFFAOYSA-N; CHEMSPIDER 147099; Comment: PrecursorMz=351.0769, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 139.0383 999 NAME: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 351.0769 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=LMKQNTMFZLAJDV-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C14H16N4O5S RETENTIONTIME: 6.4 IONMODE: Negative Links: MassBank EA024558; CAS 24341-30-8; PUBCHEM CID; INCHIKEY DQWIIKBKAIPUPY-UHFFFAOYSA-N; CHEMSPIDER 147099; Comment: PrecursorMz=351.0769, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 351.0763 999 NAME: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 351.0769 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=LMKQNTMFZLAJDV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C14H16N4O5S RETENTIONTIME: 6.4 IONMODE: Negative Links: MassBank EA024559; CAS 24341-30-8; PUBCHEM CID; INCHIKEY DQWIIKBKAIPUPY-UHFFFAOYSA-N; CHEMSPIDER 147099; Comment: PrecursorMz=351.0769, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 5 122.0362 85 134.0613 100 196.073 129 271.12 98 351.0759 999 NAME: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 351.0769 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=LMKQNTMFZLAJDV-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C14H16N4O5S RETENTIONTIME: 6.4 IONMODE: Negative Links: MassBank EA024560; CAS 24341-30-8; PUBCHEM CID; INCHIKEY DQWIIKBKAIPUPY-UHFFFAOYSA-N; CHEMSPIDER 147099; Comment: PrecursorMz=351.0769, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 4 122.036 999 134.0611 802 154.0619 375 196.0731 251 NAME: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 351.0769 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=LMKQNTMFZLAJDV-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C14H16N4O5S RETENTIONTIME: 6.4 IONMODE: Negative Links: MassBank EA024561; CAS 24341-30-8; PUBCHEM CID; INCHIKEY DQWIIKBKAIPUPY-UHFFFAOYSA-N; CHEMSPIDER 147099; Comment: PrecursorMz=351.0769, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 4 66.0096 655 122.0359 999 134.0607 366 154.0618 731 NAME: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 351.0769 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=LMKQNTMFZLAJDV-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C14H16N4O5S RETENTIONTIME: 6.4 IONMODE: Negative Links: MassBank EA024562; CAS 24341-30-8; PUBCHEM CID; INCHIKEY DQWIIKBKAIPUPY-UHFFFAOYSA-N; CHEMSPIDER 147099; Comment: PrecursorMz=351.0769, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 5 66.0096 385 122.0363 999 134.0611 370 139.0385 386 154.0622 797 NAME: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 351.0769 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=LMKQNTMFZLAJDV-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C14H16N4O5S RETENTIONTIME: 6.4 IONMODE: Negative Links: MassBank EA024563; CAS 24341-30-8; PUBCHEM CID; INCHIKEY DQWIIKBKAIPUPY-UHFFFAOYSA-N; CHEMSPIDER 147099; Comment: PrecursorMz=351.0769, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 3 66.0098 971 122.0361 999 139.0384 810 NAME: N4-Acetylsulfamethazine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 319.087 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=LMKQNTMFZLAJDV-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C14H16N4O3S RETENTIONTIME: 4.6 IONMODE: Negative Links: MassBank EA024751; CAS 100-90-3; PUBCHEM CID; INCHIKEY LJKAKWDUZRJNPJ-UHFFFAOYSA-N; CHEMSPIDER 60219; Comment: PrecursorMz=319.087, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 9 92.0505 28 106.0411 31 122.0725 43 134.0614 999 164.0829 100 171.0933 2 184.0185 51 239.1301 156 255.1249 74 NAME: N4-Acetylsulfamethazine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 319.087 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=LMKQNTMFZLAJDV-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C14H16N4O3S RETENTIONTIME: 4.6 IONMODE: Negative Links: MassBank EA024752; CAS 100-90-3; PUBCHEM CID; INCHIKEY LJKAKWDUZRJNPJ-UHFFFAOYSA-N; CHEMSPIDER 60219; Comment: PrecursorMz=319.087, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 319.0859 999 NAME: N4-Acetylsulfamethazine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 319.087 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=LMKQNTMFZLAJDV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C14H16N4O3S RETENTIONTIME: 4.6 IONMODE: Negative Links: MassBank EA024753; CAS 100-90-3; PUBCHEM CID; INCHIKEY LJKAKWDUZRJNPJ-UHFFFAOYSA-N; CHEMSPIDER 60219; Comment: PrecursorMz=319.087, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 3 134.0609 850 255.1248 147 319.0869 999 NAME: N4-Acetylsulfamethazine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 319.087 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=NUISVCFZNCYUIM-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C14H16N4O3S RETENTIONTIME: 4.6 IONMODE: Negative Links: MassBank EA024754; CAS 100-90-3; PUBCHEM CID; INCHIKEY LJKAKWDUZRJNPJ-UHFFFAOYSA-N; CHEMSPIDER 60219; Comment: PrecursorMz=319.087, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 3 106.0409 235 134.0612 999 205.0147 64 NAME: N4-Acetylsulfamethazine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 319.087 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=NUISVCFZNCYUIM-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C14H16N4O3S RETENTIONTIME: 4.6 IONMODE: Negative Links: MassBank EA024755; CAS 100-90-3; PUBCHEM CID; INCHIKEY LJKAKWDUZRJNPJ-UHFFFAOYSA-N; CHEMSPIDER 60219; Comment: PrecursorMz=319.087, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 6 92.0506 224 106.0411 677 122.0724 431 134.0612 999 171.0926 137 205.0151 122 NAME: N4-Acetylsulfamethazine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 319.087 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=NUISVCFZNCYUIM-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C14H16N4O3S RETENTIONTIME: 4.6 IONMODE: Negative Links: MassBank EA024756; CAS 100-90-3; PUBCHEM CID; INCHIKEY LJKAKWDUZRJNPJ-UHFFFAOYSA-N; CHEMSPIDER 60219; Comment: PrecursorMz=319.087, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 4 92.0503 294 106.041 999 122.0724 633 205.0163 212 NAME: N4-Acetylsulfamethazine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 319.087 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=NUISVCFZNCYUIM-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C14H16N4O3S RETENTIONTIME: 4.6 IONMODE: Negative Links: MassBank EA024757; CAS 100-90-3; PUBCHEM CID; INCHIKEY LJKAKWDUZRJNPJ-UHFFFAOYSA-N; CHEMSPIDER 60219; Comment: PrecursorMz=319.087, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 3 92.0508 212 106.0412 999 122.0724 499 NAME: N4-Acetylsulfamethazine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 319.087 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=NUISVCFZNCYUIM-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C14H16N4O3S RETENTIONTIME: 4.6 IONMODE: Negative Links: MassBank EA024758; CAS 100-90-3; PUBCHEM CID; INCHIKEY LJKAKWDUZRJNPJ-UHFFFAOYSA-N; CHEMSPIDER 60219; Comment: PrecursorMz=319.087, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 319.0866 999 NAME: N4-Acetylsulfamethazine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 319.087 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=NUISVCFZNCYUIM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C14H16N4O3S RETENTIONTIME: 4.6 IONMODE: Negative Links: MassBank EA024759; CAS 100-90-3; PUBCHEM CID; INCHIKEY LJKAKWDUZRJNPJ-UHFFFAOYSA-N; CHEMSPIDER 60219; Comment: PrecursorMz=319.087, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 5 134.0611 999 164.0824 60 205.0151 44 255.125 94 319.0861 954 NAME: N4-Acetylsulfamethazine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 319.087 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=NUISVCFZNCYUIM-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C14H16N4O3S RETENTIONTIME: 4.6 IONMODE: Negative Links: MassBank EA024760; CAS 100-90-3; PUBCHEM CID; INCHIKEY LJKAKWDUZRJNPJ-UHFFFAOYSA-N; CHEMSPIDER 60219; Comment: PrecursorMz=319.087, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 4 106.0412 177 122.0724 59 134.0611 999 171.0925 55 NAME: N4-Acetylsulfamethazine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 319.087 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=NUISVCFZNCYUIM-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C14H16N4O3S RETENTIONTIME: 4.6 IONMODE: Negative Links: MassBank EA024761; CAS 100-90-3; PUBCHEM CID; INCHIKEY LJKAKWDUZRJNPJ-UHFFFAOYSA-N; CHEMSPIDER 60219; Comment: PrecursorMz=319.087, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 5 92.0506 171 106.0412 538 122.0723 385 134.0613 999 171.0923 77 NAME: N4-Acetylsulfamethazine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 319.087 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=NUISVCFZNCYUIM-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C14H16N4O3S RETENTIONTIME: 4.6 IONMODE: Negative Links: MassBank EA024762; CAS 100-90-3; PUBCHEM CID; INCHIKEY LJKAKWDUZRJNPJ-UHFFFAOYSA-N; CHEMSPIDER 60219; Comment: PrecursorMz=319.087, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 4 92.0505 431 106.0411 999 122.0725 765 134.061 383 NAME: N4-Acetylsulfamethazine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 319.087 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=NUISVCFZNCYUIM-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C14H16N4O3S RETENTIONTIME: 4.6 IONMODE: Negative Links: MassBank EA024763; CAS 100-90-3; PUBCHEM CID; INCHIKEY LJKAKWDUZRJNPJ-UHFFFAOYSA-N; CHEMSPIDER 60219; Comment: PrecursorMz=319.087, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 3 92.0507 364 106.0411 999 122.0727 411 NAME: N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 291.0557 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=NUISVCFZNCYUIM-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C12H12N4O3S RETENTIONTIME: 3.8 IONMODE: Negative Links: MassBank EA024851; CAS 127-74-2; PUBCHEM CID; INCHIKEY NJIZUWGMNCUKGU-UHFFFAOYSA-N; CHEMSPIDER 58478; Comment: PrecursorMz=291.0557, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 8 92.0257 10 92.0507 18 94.0413 15 134.0615 452 136.0518 51 211.0991 133 227.0944 999 291.0564 19 NAME: N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 291.0557 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=NUISVCFZNCYUIM-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C12H12N4O3S RETENTIONTIME: 3.8 IONMODE: Negative Links: MassBank EA024852; CAS 127-74-2; PUBCHEM CID; INCHIKEY NJIZUWGMNCUKGU-UHFFFAOYSA-N; CHEMSPIDER 58478; Comment: PrecursorMz=291.0557, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 291.0552 999 NAME: N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 291.0557 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=NUISVCFZNCYUIM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C12H12N4O3S RETENTIONTIME: 3.8 IONMODE: Negative Links: MassBank EA024853; CAS 127-74-2; PUBCHEM CID; INCHIKEY NJIZUWGMNCUKGU-UHFFFAOYSA-N; CHEMSPIDER 58478; Comment: PrecursorMz=291.0557, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 134.061 652 227.0938 999 NAME: N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 291.0557 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=NUISVCFZNCYUIM-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C12H12N4O3S RETENTIONTIME: 3.8 IONMODE: Negative Links: MassBank EA024854; CAS 127-74-2; PUBCHEM CID; INCHIKEY NJIZUWGMNCUKGU-UHFFFAOYSA-N; CHEMSPIDER 58478; Comment: PrecursorMz=291.0557, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 3 92.0253 178 134.0612 999 227.0934 921 NAME: N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 291.0557 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SGTNSNPWRIOYBX-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C12H12N4O3S RETENTIONTIME: 3.8 IONMODE: Negative Links: MassBank EA024855; CAS 127-74-2; PUBCHEM CID; INCHIKEY NJIZUWGMNCUKGU-UHFFFAOYSA-N; CHEMSPIDER 58478; Comment: PrecursorMz=291.0557, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 3 92.0255 384 134.0614 887 184.0756 999 NAME: N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 291.0557 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SGTNSNPWRIOYBX-UHFFFAOYNA-N COLLISIONENERGY: 75 FORMULA: C12H12N4O3S RETENTIONTIME: 3.8 IONMODE: Negative Links: MassBank EA024856; CAS 127-74-2; PUBCHEM CID; INCHIKEY NJIZUWGMNCUKGU-UHFFFAOYSA-N; CHEMSPIDER 58478; Comment: PrecursorMz=291.0557, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 4 92.0255 606 92.0504 431 94.0412 437 184.0752 999 NAME: N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 291.0557 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SGTNSNPWRIOYBX-UHFFFAOYNA-N COLLISIONENERGY: 90 FORMULA: C12H12N4O3S RETENTIONTIME: 3.8 IONMODE: Negative Links: MassBank EA024857; CAS 127-74-2; PUBCHEM CID; INCHIKEY NJIZUWGMNCUKGU-UHFFFAOYSA-N; CHEMSPIDER 58478; Comment: PrecursorMz=291.0557, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 4 92.0254 999 94.0408 268 134.0616 321 184.0759 241 NAME: N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 291.0557 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SGTNSNPWRIOYBX-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C12H12N4O3S RETENTIONTIME: 3.8 IONMODE: Negative Links: MassBank EA024858; CAS 127-74-2; PUBCHEM CID; INCHIKEY NJIZUWGMNCUKGU-UHFFFAOYSA-N; CHEMSPIDER 58478; Comment: PrecursorMz=291.0557, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 227.0948 38 291.0551 999 NAME: N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 291.0557 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SGTNSNPWRIOYBX-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C12H12N4O3S RETENTIONTIME: 3.8 IONMODE: Negative Links: MassBank EA024859; CAS 127-74-2; PUBCHEM CID; INCHIKEY NJIZUWGMNCUKGU-UHFFFAOYSA-N; CHEMSPIDER 58478; Comment: PrecursorMz=291.0557, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 3 134.0611 562 227.094 999 291.0549 816 NAME: N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 291.0557 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SGTNSNPWRIOYBX-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C12H12N4O3S RETENTIONTIME: 3.8 IONMODE: Negative Links: MassBank EA024860; CAS 127-74-2; PUBCHEM CID; INCHIKEY NJIZUWGMNCUKGU-UHFFFAOYSA-N; CHEMSPIDER 58478; Comment: PrecursorMz=291.0557, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 5 92.0255 131 94.0412 48 134.0611 837 184.0754 115 227.0939 999 NAME: N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 291.0557 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SGTNSNPWRIOYBX-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C12H12N4O3S RETENTIONTIME: 3.8 IONMODE: Negative Links: MassBank EA024861; CAS 127-74-2; PUBCHEM CID; INCHIKEY NJIZUWGMNCUKGU-UHFFFAOYSA-N; CHEMSPIDER 58478; Comment: PrecursorMz=291.0557, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 6 92.0254 425 92.0504 173 94.0411 197 134.0613 999 184.0752 796 227.0937 545 NAME: N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 291.0557 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SGTNSNPWRIOYBX-UHFFFAOYNA-N COLLISIONENERGY: 75 FORMULA: C12H12N4O3S RETENTIONTIME: 3.8 IONMODE: Negative Links: MassBank EA024862; CAS 127-74-2; PUBCHEM CID; INCHIKEY NJIZUWGMNCUKGU-UHFFFAOYSA-N; CHEMSPIDER 58478; Comment: PrecursorMz=291.0557, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 5 92.0255 890 92.0509 301 94.0412 534 184.0754 999 227.0947 220 NAME: N4-Acetylsulfathiazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 296.0169 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=SGTNSNPWRIOYBX-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C11H11N3O3S2 RETENTIONTIME: 4.3 IONMODE: Negative Links: MassBank EA024951; CAS 127-76-4; PUBCHEM CID; INCHIKEY KXNXWINFSDKMHD-UHFFFAOYSA-N; CHEMSPIDER 60527; Comment: PrecursorMz=296.0169, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 3 134.0613 110 198.0231 999 205.0441 336 NAME: N4-Acetylsulfathiazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 296.0169 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=SGTNSNPWRIOYBX-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C11H11N3O3S2 RETENTIONTIME: 4.3 IONMODE: Negative Links: MassBank EA024952; CAS 127-76-4; PUBCHEM CID; INCHIKEY KXNXWINFSDKMHD-UHFFFAOYSA-N; CHEMSPIDER 60527; Comment: PrecursorMz=296.0169, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 296.0161 999 NAME: N4-Acetylsulfathiazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 296.0169 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=SGTNSNPWRIOYBX-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C11H11N3O3S2 RETENTIONTIME: 4.3 IONMODE: Negative Links: MassBank EA024953; CAS 127-76-4; PUBCHEM CID; INCHIKEY KXNXWINFSDKMHD-UHFFFAOYSA-N; CHEMSPIDER 60527; Comment: PrecursorMz=296.0169, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 198.0233 999 296.0176 663 NAME: N4-Acetylsulfathiazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 296.0169 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=SGTNSNPWRIOYBX-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C11H11N3O3S2 RETENTIONTIME: 4.3 IONMODE: Negative Links: MassBank EA024959; CAS 127-76-4; PUBCHEM CID; INCHIKEY KXNXWINFSDKMHD-UHFFFAOYSA-N; CHEMSPIDER 60527; Comment: PrecursorMz=296.0169, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 198.0237 999 NAME: N4-Acetylsulfathiazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 296.0169 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=SGTNSNPWRIOYBX-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C11H11N3O3S2 RETENTIONTIME: 4.3 IONMODE: Negative Links: MassBank EA024960; CAS 127-76-4; PUBCHEM CID; INCHIKEY KXNXWINFSDKMHD-UHFFFAOYSA-N; CHEMSPIDER 60527; Comment: PrecursorMz=296.0169, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 1 296.0167 999 NAME: Bentazone; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 239.0496 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SGTNSNPWRIOYBX-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C10H12N2O3S RETENTIONTIME: 7.4 IONMODE: Negative Links: MassBank EA025351; CAS 25057-89-0; KEGG C10965; PUBCHEM CID; INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N; CHEMSPIDER 2238; Comment: PrecursorMz=239.0496, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 8 132.033 132 133.0408 75 145.0662 3 147.0817 22 175.088 783 195.9947 4 197.0029 999 239.0498 40 NAME: Bentazone; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 239.0496 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PUQIRTNPJRFRCZ-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C10H12N2O3S RETENTIONTIME: 7.4 IONMODE: Negative Links: MassBank EA025352; CAS 25057-89-0; KEGG C10965; PUBCHEM CID; INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N; CHEMSPIDER 2238; Comment: PrecursorMz=239.0496, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 239.0497 999 NAME: Bentazone; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 239.0496 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PUQIRTNPJRFRCZ-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C10H12N2O3S RETENTIONTIME: 7.4 IONMODE: Negative Links: MassBank EA025353; CAS 25057-89-0; KEGG C10965; PUBCHEM CID; INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N; CHEMSPIDER 2238; Comment: PrecursorMz=239.0496, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 3 175.0878 25 197.0033 17 239.0497 999 NAME: Bentazone; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 239.0496 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PUQIRTNPJRFRCZ-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C10H12N2O3S RETENTIONTIME: 7.4 IONMODE: Negative Links: MassBank EA025354; CAS 25057-89-0; KEGG C10965; PUBCHEM CID; INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N; CHEMSPIDER 2238; Comment: PrecursorMz=239.0496, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 6 132.0329 227 133.0408 107 175.0878 394 195.9957 28 197.0027 328 239.0496 999 NAME: Bentazone; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 239.0496 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PUQIRTNPJRFRCZ-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C10H12N2O3S RETENTIONTIME: 7.4 IONMODE: Negative Links: MassBank EA025355; CAS 25057-89-0; KEGG C10965; PUBCHEM CID; INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N; CHEMSPIDER 2238; Comment: PrecursorMz=239.0496, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 10 79.9572 15 105.0349 14 117.0459 49 132.0329 999 133.0407 398 147.0818 29 175.0876 333 195.9949 116 197.0027 391 239.0494 207 NAME: Bentazone; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 239.0496 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PUQIRTNPJRFRCZ-UHFFFAOYNA-N COLLISIONENERGY: 75 FORMULA: C10H12N2O3S RETENTIONTIME: 7.4 IONMODE: Negative Links: MassBank EA025356; CAS 25057-89-0; KEGG C10965; PUBCHEM CID; INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N; CHEMSPIDER 2238; Comment: PrecursorMz=239.0496, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 8 79.9572 20 105.0342 31 117.0459 96 132.0329 999 133.0407 371 175.0878 42 195.9948 59 197.0029 97 NAME: Bentazone; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 239.0496 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PUQIRTNPJRFRCZ-UHFFFAOYNA-N COLLISIONENERGY: 90 FORMULA: C10H12N2O3S RETENTIONTIME: 7.4 IONMODE: Negative Links: MassBank EA025357; CAS 25057-89-0; KEGG C10965; PUBCHEM CID; INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N; CHEMSPIDER 2238; Comment: PrecursorMz=239.0496, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 5 79.9573 70 105.0344 59 117.046 190 132.0329 999 133.0406 352 NAME: Bentazone; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 239.0496 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PUQIRTNPJRFRCZ-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C10H12N2O3S RETENTIONTIME: 7.4 IONMODE: Negative Links: MassBank EA025358; CAS 25057-89-0; KEGG C10965; PUBCHEM CID; INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N; CHEMSPIDER 2238; Comment: PrecursorMz=239.0496, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 239.0496 999 NAME: Bentazone; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 239.0496 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PUQIRTNPJRFRCZ-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C10H12N2O3S RETENTIONTIME: 7.4 IONMODE: Negative Links: MassBank EA025359; CAS 25057-89-0; KEGG C10965; PUBCHEM CID; INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N; CHEMSPIDER 2238; Comment: PrecursorMz=239.0496, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 3 175.0877 24 197.0023 14 239.0498 999 NAME: Bentazone; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 239.0496 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PUQIRTNPJRFRCZ-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C10H12N2O3S RETENTIONTIME: 7.4 IONMODE: Negative Links: MassBank EA025360; CAS 25057-89-0; KEGG C10965; PUBCHEM CID; INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N; CHEMSPIDER 2238; Comment: PrecursorMz=239.0496, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 7 132.0328 172 133.0406 96 147.0814 11 175.0877 362 195.9947 29 197.0026 292 239.0496 999 NAME: Bentazone; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 239.0496 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PUQIRTNPJRFRCZ-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C10H12N2O3S RETENTIONTIME: 7.4 IONMODE: Negative Links: MassBank EA025361; CAS 25057-89-0; KEGG C10965; PUBCHEM CID; INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N; CHEMSPIDER 2238; Comment: PrecursorMz=239.0496, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 9 116.0376 11 117.0457 39 132.0329 999 133.0407 346 147.0812 16 175.0877 272 195.9947 109 197.0027 369 239.0495 177 NAME: Bentazone; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 239.0496 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PUQIRTNPJRFRCZ-UHFFFAOYNA-N COLLISIONENERGY: 75 FORMULA: C10H12N2O3S RETENTIONTIME: 7.4 IONMODE: Negative Links: MassBank EA025362; CAS 25057-89-0; KEGG C10965; PUBCHEM CID; INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N; CHEMSPIDER 2238; Comment: PrecursorMz=239.0496, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 10 79.9575 14 105.0344 20 116.0379 17 117.0458 71 132.0329 999 133.0407 381 167.9995 12 175.088 36 195.9948 55 197.0026 112 NAME: Bentazone; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 239.0496 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PUQIRTNPJRFRCZ-UHFFFAOYNA-N COLLISIONENERGY: 90 FORMULA: C10H12N2O3S RETENTIONTIME: 7.4 IONMODE: Negative Links: MassBank EA025363; CAS 25057-89-0; KEGG C10965; PUBCHEM CID; INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N; CHEMSPIDER 2238; Comment: PrecursorMz=239.0496, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 8 79.9574 33 105.0342 19 117.0455 73 132.0328 999 133.0405 233 167.9998 22 197.003 25 239.0499 12 NAME: Bentazone; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 239.0496 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PUQIRTNPJRFRCZ-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C10H12N2O3S RETENTIONTIME: 7.4 IONMODE: Negative Links: MassBank EA025364; CAS 25057-89-0; KEGG C10965; PUBCHEM CID; INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N; CHEMSPIDER 2238; Comment: PrecursorMz=239.0496, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 8 132.033 98 133.0408 49 145.0659 1 147.0815 9 175.088 764 195.995 3 197.0029 999 239.0495 20 NAME: Dinoseb; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 239.0673 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: OC1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1C(C)CC INCHI: InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 INCHIKEY: InChIKey=PUQIRTNPJRFRCZ-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C10H12N2O5 RETENTIONTIME: 13 IONMODE: Negative Links: MassBank EA025751; CAS 88-85-7; KEGG C14302; PUBCHEM CID; INCHIKEY OWZPCEFYPSAJFR-UHFFFAOYSA-N; CHEMSPIDER 6684; Comment: PrecursorMz=239.0673, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 22 109.0169 5 130.0665 2 137.0117 11 149.0354 9 151.0764 4 174.0562 6 176.0352 14 179.0714 34 180.0304 16 191.0589 27 192.0667 19 193.0256 84 194.046 999 203.0458 5 207.0413 12 208.062 20 209.0694 124 210.0283 91 221.0569 120 222.0646 180 224.0439 8 239.0673 167 NAME: Dinoseb; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 239.0673 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: OC1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1C(C)CC INCHI: InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 INCHIKEY: InChIKey=FEWPCPCEGBPTAL-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C10H12N2O5 RETENTIONTIME: 13 IONMODE: Negative Links: MassBank EA025752; CAS 88-85-7; KEGG C14302; PUBCHEM CID; INCHIKEY OWZPCEFYPSAJFR-UHFFFAOYSA-N; CHEMSPIDER 6684; Comment: PrecursorMz=239.0673, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 239.0674 999 NAME: Dinoseb; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 239.0673 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: OC1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1C(C)CC INCHI: InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 INCHIKEY: InChIKey=FEWPCPCEGBPTAL-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C10H12N2O5 RETENTIONTIME: 13 IONMODE: Negative Links: MassBank EA025753; CAS 88-85-7; KEGG C14302; PUBCHEM CID; INCHIKEY OWZPCEFYPSAJFR-UHFFFAOYSA-N; CHEMSPIDER 6684; Comment: PrecursorMz=239.0673, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 3 194.0466 9 222.0652 4 239.0673 999 NAME: Dinoseb; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 239.0673 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: OC1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1C(C)CC INCHI: InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 INCHIKEY: InChIKey=FEWPCPCEGBPTAL-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C10H12N2O5 RETENTIONTIME: 13 IONMODE: Negative Links: MassBank EA025754; CAS 88-85-7; KEGG C14302; PUBCHEM CID; INCHIKEY OWZPCEFYPSAJFR-UHFFFAOYSA-N; CHEMSPIDER 6684; Comment: PrecursorMz=239.0673, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 16 151.0761 9 176.0356 8 179.0718 23 180.0296 11 190.051 6 192.0667 42 193.0255 151 194.0458 234 207.0413 29 208.0606 9 209.0211 16 209.0692 27 210.0278 34 221.0575 21 222.0645 62 239.0673 999 NAME: Dinoseb; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 239.0673 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: OC1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1C(C)CC INCHI: InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 INCHIKEY: InChIKey=FEWPCPCEGBPTAL-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C10H12N2O5 RETENTIONTIME: 13 IONMODE: Negative Links: MassBank EA025755; CAS 88-85-7; KEGG C14302; PUBCHEM CID; INCHIKEY OWZPCEFYPSAJFR-UHFFFAOYSA-N; CHEMSPIDER 6684; Comment: PrecursorMz=239.0673, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 16 136.0406 34 151.0764 55 176.0355 88 178.0508 81 179.0714 72 180.0302 66 192.0666 283 193.0252 999 194.0458 623 207.041 143 209.0199 90 209.0688 21 210.0277 26 221.0561 34 222.0643 76 239.0675 287 NAME: Dinoseb; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 239.0673 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: OC1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1C(C)CC INCHI: InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 INCHIKEY: InChIKey=FEWPCPCEGBPTAL-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C10H12N2O5 RETENTIONTIME: 13 IONMODE: Negative Links: MassBank EA025756; CAS 88-85-7; KEGG C14302; PUBCHEM CID; INCHIKEY OWZPCEFYPSAJFR-UHFFFAOYSA-N; CHEMSPIDER 6684; Comment: PrecursorMz=239.0673, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 15 121.0294 60 134.0245 132 136.0403 89 151.0761 77 162.0191 49 164.0478 67 176.0354 164 177.0431 84 178.0512 176 179.0711 25 192.0664 278 193.0254 999 194.0453 480 207.0414 153 209.0203 238 NAME: Dinoseb; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 239.0673 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: OC1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1C(C)CC INCHI: InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 INCHIKEY: InChIKey=FEWPCPCEGBPTAL-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C10H12N2O5 RETENTIONTIME: 13 IONMODE: Negative Links: MassBank EA025757; CAS 88-85-7; KEGG C14302; PUBCHEM CID; INCHIKEY OWZPCEFYPSAJFR-UHFFFAOYSA-N; CHEMSPIDER 6684; Comment: PrecursorMz=239.0673, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 16 121.0292 79 126.011 31 134.0247 999 136.0408 79 148.04 46 149.0243 46 151.0771 41 162.0194 148 176.0354 186 177.0433 44 178.0508 148 192.0666 66 193.0257 324 194.0451 177 207.0414 56 209.0202 150 NAME: Dinoseb; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 239.0673 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: OC1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1C(C)CC INCHI: InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 INCHIKEY: InChIKey=FEWPCPCEGBPTAL-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C10H12N2O5 RETENTIONTIME: 13 IONMODE: Negative Links: MassBank EA025758; CAS 88-85-7; KEGG C14302; PUBCHEM CID; INCHIKEY OWZPCEFYPSAJFR-UHFFFAOYSA-N; CHEMSPIDER 6684; Comment: PrecursorMz=239.0673, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 239.0673 999 NAME: Dinoseb; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 239.0673 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: OC1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1C(C)CC INCHI: InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 INCHIKEY: InChIKey=FEWPCPCEGBPTAL-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C10H12N2O5 RETENTIONTIME: 13 IONMODE: Negative Links: MassBank EA025759; CAS 88-85-7; KEGG C14302; PUBCHEM CID; INCHIKEY OWZPCEFYPSAJFR-UHFFFAOYSA-N; CHEMSPIDER 6684; Comment: PrecursorMz=239.0673, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 194.0458 8 239.0673 999 NAME: Dinoseb; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 239.0673 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: OC1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1C(C)CC INCHI: InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 INCHIKEY: InChIKey=FEWPCPCEGBPTAL-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C10H12N2O5 RETENTIONTIME: 13 IONMODE: Negative Links: MassBank EA025760; CAS 88-85-7; KEGG C14302; PUBCHEM CID; INCHIKEY OWZPCEFYPSAJFR-UHFFFAOYSA-N; CHEMSPIDER 6684; Comment: PrecursorMz=239.0673, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 17 151.076 7 176.0351 12 178.0507 4 179.0711 18 180.0302 8 192.0663 37 193.0253 148 194.0457 229 207.0408 28 208.061 10 209.0206 12 209.0688 21 210.0283 25 221.0565 18 222.0645 63 224.0438 4 239.0672 999 NAME: Dinoseb; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 239.0673 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: OC1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1C(C)CC INCHI: InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 INCHIKEY: InChIKey=FEWPCPCEGBPTAL-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C10H12N2O5 RETENTIONTIME: 13 IONMODE: Negative Links: MassBank EA025761; CAS 88-85-7; KEGG C14302; PUBCHEM CID; INCHIKEY OWZPCEFYPSAJFR-UHFFFAOYSA-N; CHEMSPIDER 6684; Comment: PrecursorMz=239.0673, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 20 136.0403 36 151.0764 68 164.0348 23 164.0476 19 176.0355 88 177.043 20 178.0508 64 179.0712 66 180.03 33 192.0665 266 193.0253 999 194.0456 709 207.041 136 208.061 33 209.0199 106 209.0688 19 210.0281 26 221.0565 21 222.0645 74 239.0673 295 NAME: Dinoseb; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 239.0673 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: OC1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1C(C)CC INCHI: InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 INCHIKEY: InChIKey=FEWPCPCEGBPTAL-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C10H12N2O5 RETENTIONTIME: 13 IONMODE: Negative Links: MassBank EA025762; CAS 88-85-7; KEGG C14302; PUBCHEM CID; INCHIKEY OWZPCEFYPSAJFR-UHFFFAOYSA-N; CHEMSPIDER 6684; Comment: PrecursorMz=239.0673, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 20 121.0294 33 134.0245 98 136.0403 51 149.0246 30 150.056 22 151.0764 71 162.02 43 163.0276 24 164.0354 37 164.0479 67 176.0351 133 177.0429 73 178.0508 156 180.0301 29 190.0505 19 192.0663 221 193.0253 999 194.0457 393 207.0409 126 209.0202 208 NAME: Dinoseb; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 239.0673 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: OC1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1C(C)CC INCHI: InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 INCHIKEY: InChIKey=FEWPCPCEGBPTAL-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C10H12N2O5 RETENTIONTIME: 13 IONMODE: Negative Links: MassBank EA025763; CAS 88-85-7; KEGG C14302; PUBCHEM CID; INCHIKEY OWZPCEFYPSAJFR-UHFFFAOYSA-N; CHEMSPIDER 6684; Comment: PrecursorMz=239.0673, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 19 121.029 65 126.0116 22 134.0246 999 136.0399 54 148.0406 41 149.0241 69 150.0561 43 151.077 38 162.0195 157 164.0475 54 176.0348 117 177.0426 46 178.0511 60 192.0673 57 193.0252 355 194.0458 102 207.0407 37 209.0202 110 239.0671 39 NAME: Dinoseb; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 239.0673 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: OC1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1C(C)CC INCHI: InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 INCHIKEY: InChIKey=FEWPCPCEGBPTAL-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C10H12N2O5 RETENTIONTIME: 13 IONMODE: Negative Links: MassBank EA025764; CAS 88-85-7; KEGG C14302; PUBCHEM CID; INCHIKEY OWZPCEFYPSAJFR-UHFFFAOYSA-N; CHEMSPIDER 6684; Comment: PrecursorMz=239.0673, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 24 109.0165 2 130.0659 1 137.0122 5 149.0355 5 151.0762 2 163.0268 1 174.0557 1 176.0353 9 179.0712 18 180.0298 6 190.0506 1 191.0588 14 192.0661 5 193.0254 66 194.0459 999 203.0467 1 207.0409 8 208.0609 6 209.0693 75 210.0279 57 221.0566 82 222.0644 122 224.0437 4 239.0671 38 NAME: Mesotrione; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 338.034 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=FEWPCPCEGBPTAL-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C14H13NO7S RETENTIONTIME: 6.2 IONMODE: Negative Links: MassBank EA025851; CAS 104206-82-8; CHEBI 38321; PUBCHEM CID; INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N; CHEMSPIDER 153301; Comment: PrecursorMz=338.034, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 291.033 999 NAME: Mesotrione; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 338.034 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=XNSGCNYTNLWRKM-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C14H13NO7S RETENTIONTIME: 6.2 IONMODE: Negative Links: MassBank EA025852; CAS 104206-82-8; CHEBI 38321; PUBCHEM CID; INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N; CHEMSPIDER 153301; Comment: PrecursorMz=338.034, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 291.0333 999 NAME: Mesotrione; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 338.034 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=XNSGCNYTNLWRKM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C14H13NO7S RETENTIONTIME: 6.2 IONMODE: Negative Links: MassBank EA025853; CAS 104206-82-8; CHEBI 38321; PUBCHEM CID; INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N; CHEMSPIDER 153301; Comment: PrecursorMz=338.034, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 291.0331 999 NAME: Mesotrione; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 338.034 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=XNSGCNYTNLWRKM-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C14H13NO7S RETENTIONTIME: 6.2 IONMODE: Negative Links: MassBank EA025854; CAS 104206-82-8; CHEBI 38321; PUBCHEM CID; INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N; CHEMSPIDER 153301; Comment: PrecursorMz=338.034, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 1 291.0332 999 NAME: Mesotrione; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 338.034 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=XNSGCNYTNLWRKM-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C14H13NO7S RETENTIONTIME: 6.2 IONMODE: Negative Links: MassBank EA025855; CAS 104206-82-8; CHEBI 38321; PUBCHEM CID; INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N; CHEMSPIDER 153301; Comment: PrecursorMz=338.034, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 215.0342 999 NAME: Mesotrione; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 338.034 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=XNSGCNYTNLWRKM-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C14H13NO7S RETENTIONTIME: 6.2 IONMODE: Negative Links: MassBank EA025858; CAS 104206-82-8; CHEBI 38321; PUBCHEM CID; INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N; CHEMSPIDER 153301; Comment: PrecursorMz=338.034, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 291.0331 999 NAME: Mesotrione; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 338.034 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=XNSGCNYTNLWRKM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C14H13NO7S RETENTIONTIME: 6.2 IONMODE: Negative Links: MassBank EA025859; CAS 104206-82-8; CHEBI 38321; PUBCHEM CID; INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N; CHEMSPIDER 153301; Comment: PrecursorMz=338.034, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 291.0332 999 NAME: Mesotrione; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 338.034 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=XNSGCNYTNLWRKM-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C14H13NO7S RETENTIONTIME: 6.2 IONMODE: Negative Links: MassBank EA025860; CAS 104206-82-8; CHEBI 38321; PUBCHEM CID; INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N; CHEMSPIDER 153301; Comment: PrecursorMz=338.034, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 215.0341 407 291.0335 999 NAME: Mesotrione; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 338.034 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=XNSGCNYTNLWRKM-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C14H13NO7S RETENTIONTIME: 6.2 IONMODE: Negative Links: MassBank EA025864; CAS 104206-82-8; CHEBI 38321; PUBCHEM CID; INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N; CHEMSPIDER 153301; Comment: PrecursorMz=338.034, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 291.0328 999 NAME: Dimethenamid OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 270.0806 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=XNSGCNYTNLWRKM-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C12H17N1O4S1 RETENTIONTIME: 7.2 IONMODE: Negative Links: MassBank EA025951; CAS 380412-59-9; INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N; CHEMSPIDER 28290255; Comment: PrecursorMz=270.0806, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 166.0695 12 198.0959 999 NAME: Dimethenamid OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 270.0806 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=XNSGCNYTNLWRKM-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C12H17N1O4S1 RETENTIONTIME: 7.2 IONMODE: Negative Links: MassBank EA025952; CAS 380412-59-9; INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N; CHEMSPIDER 28290255; Comment: PrecursorMz=270.0806, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 5 124.0225 8 164.0532 5 166.0696 193 198.0958 999 270.0803 132 NAME: Dimethenamid OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 270.0806 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=XNSGCNYTNLWRKM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C12H17N1O4S1 RETENTIONTIME: 7.2 IONMODE: Negative Links: MassBank EA025953; CAS 380412-59-9; INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N; CHEMSPIDER 28290255; Comment: PrecursorMz=270.0806, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 11 73.0114 5 97.0113 6 98.007 17 124.0221 14 148.0225 7 150.0378 13 152.0542 14 164.0539 19 166.0696 637 167.0404 6 198.0958 999 NAME: Dimethenamid OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 270.0806 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=XNSGCNYTNLWRKM-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C12H17N1O4S1 RETENTIONTIME: 7.2 IONMODE: Negative Links: MassBank EA025954; CAS 380412-59-9; INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N; CHEMSPIDER 28290255; Comment: PrecursorMz=270.0806, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 11 73.0118 26 83.9912 29 97.0113 31 98.0067 130 122.0069 37 124.0226 33 150.0379 104 152.0536 157 164.0539 73 166.0697 999 198.0953 353 NAME: Dimethenamid OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 270.0806 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=XNSGCNYTNLWRKM-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C12H17N1O4S1 RETENTIONTIME: 7.2 IONMODE: Negative Links: MassBank EA025955; CAS 380412-59-9; INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N; CHEMSPIDER 28290255; Comment: PrecursorMz=270.0806, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 11 70.9961 215 83.991 170 98.0069 909 122.0066 240 148.0224 240 150.0384 515 151.0456 154 152.0541 606 162.0386 180 164.0538 168 166.0694 999 NAME: Dimethenamid OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 270.0806 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=XNSGCNYTNLWRKM-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C12H17N1O4S1 RETENTIONTIME: 7.2 IONMODE: Negative Links: MassBank EA025956; CAS 380412-59-9; INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N; CHEMSPIDER 28290255; Comment: PrecursorMz=270.0806, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 6 70.9963 261 97.0118 300 98.0068 999 148.0222 178 150.038 513 152.0539 313 NAME: Dimethenamid OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 270.0806 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=CSWIKHNSBZVWNQ-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C12H17N1O4S1 RETENTIONTIME: 7.2 IONMODE: Negative Links: MassBank EA025957; CAS 380412-59-9; INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N; CHEMSPIDER 28290255; Comment: PrecursorMz=270.0806, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 3 70.9959 223 98.0067 999 150.0385 246 NAME: Dimethenamid OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 270.0806 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=CSWIKHNSBZVWNQ-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C12H17N1O4S1 RETENTIONTIME: 7.2 IONMODE: Negative Links: MassBank EA025958; CAS 380412-59-9; INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N; CHEMSPIDER 28290255; Comment: PrecursorMz=270.0806, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 4 124.0228 6 166.0695 168 198.0958 999 270.0803 114 NAME: Dimethenamid OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 270.0806 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=CSWIKHNSBZVWNQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C12H17N1O4S1 RETENTIONTIME: 7.2 IONMODE: Negative Links: MassBank EA025959; CAS 380412-59-9; INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N; CHEMSPIDER 28290255; Comment: PrecursorMz=270.0806, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 7 98.007 12 124.0224 13 150.0385 5 152.0541 7 164.0537 11 166.0695 629 198.0958 999 NAME: Dimethenamid OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 270.0806 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=CSWIKHNSBZVWNQ-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C12H17N1O4S1 RETENTIONTIME: 7.2 IONMODE: Negative Links: MassBank EA025960; CAS 380412-59-9; INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N; CHEMSPIDER 28290255; Comment: PrecursorMz=270.0806, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 12 83.9911 26 98.0068 104 124.0223 25 148.0229 44 150.0381 87 151.0461 20 152.0539 154 162.0386 24 164.0533 52 166.0694 999 167.041 18 198.0956 354 NAME: Dimethenamid OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 270.0806 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=CSWIKHNSBZVWNQ-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C12H17N1O4S1 RETENTIONTIME: 7.2 IONMODE: Negative Links: MassBank EA025961; CAS 380412-59-9; INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N; CHEMSPIDER 28290255; Comment: PrecursorMz=270.0806, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 9 97.0114 192 98.0068 708 122.0065 121 124.0224 140 148.0229 236 150.038 472 152.0537 783 162.0382 125 166.0692 999 NAME: Dimethenamid OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 270.0806 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=CSWIKHNSBZVWNQ-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C12H17N1O4S1 RETENTIONTIME: 7.2 IONMODE: Negative Links: MassBank EA025962; CAS 380412-59-9; INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N; CHEMSPIDER 28290255; Comment: PrecursorMz=270.0806, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 4 98.0066 999 148.0223 338 150.0382 650 152.0542 317 NAME: Dimethenamid OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 270.0806 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=CSWIKHNSBZVWNQ-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C12H17N1O4S1 RETENTIONTIME: 7.2 IONMODE: Negative Links: MassBank EA025963; CAS 380412-59-9; INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N; CHEMSPIDER 28290255; Comment: PrecursorMz=270.0806, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 4 70.9959 730 98.0069 999 148.0223 961 150.0387 452 NAME: Dimethenamid OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 270.0806 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=CSWIKHNSBZVWNQ-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C12H17N1O4S1 RETENTIONTIME: 7.2 IONMODE: Negative Links: MassBank EA025964; CAS 380412-59-9; INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N; CHEMSPIDER 28290255; Comment: PrecursorMz=270.0806, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 166.0694 7 198.0959 999 NAME: Dimethenamide ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 320.0632 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=CSWIKHNSBZVWNQ-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C12H19N1O5S2 RETENTIONTIME: 6.6 IONMODE: Negative Links: MassBank EA026051; PUBCHEM CID; INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N; CHEMSPIDER 4932270; Comment: PrecursorMz=320.0632, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 12 76.9702 14 120.9601 999 127.0221 4 166.0696 58 192.0339 7 198.0959 19 224.075 38 229.9942 6 246.9982 8 248.0055 58 256.1016 10 288.0368 114 NAME: Dimethenamide ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 320.0632 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=CSWIKHNSBZVWNQ-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C12H19N1O5S2 RETENTIONTIME: 6.6 IONMODE: Negative Links: MassBank EA026052; PUBCHEM CID; INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N; CHEMSPIDER 4932270; Comment: PrecursorMz=320.0632, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 320.0631 999 NAME: Dimethenamide ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 320.0632 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=CSWIKHNSBZVWNQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C12H19N1O5S2 RETENTIONTIME: 6.6 IONMODE: Negative Links: MassBank EA026053; PUBCHEM CID; INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N; CHEMSPIDER 4932270; Comment: PrecursorMz=320.0632, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 4 76.9702 17 79.9573 30 120.96 88 320.0629 999 NAME: Dimethenamide ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 320.0632 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=CSWIKHNSBZVWNQ-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C12H19N1O5S2 RETENTIONTIME: 6.6 IONMODE: Negative Links: MassBank EA026054; PUBCHEM CID; INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N; CHEMSPIDER 4932270; Comment: PrecursorMz=320.0632, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 5 76.9702 269 79.9573 999 120.9601 933 166.0697 76 320.0626 552 NAME: Dimethenamide ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 320.0632 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=CSWIKHNSBZVWNQ-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C12H19N1O5S2 RETENTIONTIME: 6.6 IONMODE: Negative Links: MassBank EA026055; PUBCHEM CID; INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N; CHEMSPIDER 4932270; Comment: PrecursorMz=320.0632, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 5 76.9702 254 79.9573 999 93.9729 37 120.9601 304 166.0697 26 NAME: Dimethenamide ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 320.0632 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=CSWIKHNSBZVWNQ-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C12H19N1O5S2 RETENTIONTIME: 6.6 IONMODE: Negative Links: MassBank EA026056; PUBCHEM CID; INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N; CHEMSPIDER 4932270; Comment: PrecursorMz=320.0632, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 4 76.9702 186 79.9573 999 93.973 36 120.9598 105 NAME: Dimethenamide ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 320.0632 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=INGSNVSERUZOAK-UHFFFAOYNA-N COLLISIONENERGY: 90 FORMULA: C12H19N1O5S2 RETENTIONTIME: 6.6 IONMODE: Negative Links: MassBank EA026057; PUBCHEM CID; INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N; CHEMSPIDER 4932270; Comment: PrecursorMz=320.0632, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 4 76.9702 173 79.9573 999 93.9729 47 120.9604 39 NAME: Dimethenamide ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 320.0632 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=INGSNVSERUZOAK-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C12H19N1O5S2 RETENTIONTIME: 6.6 IONMODE: Negative Links: MassBank EA026058; PUBCHEM CID; INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N; CHEMSPIDER 4932270; Comment: PrecursorMz=320.0632, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 320.063 999 NAME: Dimethenamide ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 320.0632 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=INGSNVSERUZOAK-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C12H19N1O5S2 RETENTIONTIME: 6.6 IONMODE: Negative Links: MassBank EA026059; PUBCHEM CID; INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N; CHEMSPIDER 4932270; Comment: PrecursorMz=320.0632, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 4 76.97 15 79.9572 22 120.96 69 320.063 999 NAME: Dimethenamide ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 320.0632 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=INGSNVSERUZOAK-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C12H19N1O5S2 RETENTIONTIME: 6.6 IONMODE: Negative Links: MassBank EA026060; PUBCHEM CID; INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N; CHEMSPIDER 4932270; Comment: PrecursorMz=320.0632, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 8 76.9702 237 79.9573 999 120.96 834 166.0693 47 198.0959 34 248.005 29 288.0368 13 320.0626 488 NAME: Dimethenamide ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 320.0632 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=INGSNVSERUZOAK-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C12H19N1O5S2 RETENTIONTIME: 6.6 IONMODE: Negative Links: MassBank EA026061; PUBCHEM CID; INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N; CHEMSPIDER 4932270; Comment: PrecursorMz=320.0632, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 5 76.9701 185 79.9573 999 93.9726 16 120.96 266 166.0699 10 NAME: Dimethenamide ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 320.0632 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=INGSNVSERUZOAK-UHFFFAOYNA-N COLLISIONENERGY: 75 FORMULA: C12H19N1O5S2 RETENTIONTIME: 6.6 IONMODE: Negative Links: MassBank EA026062; PUBCHEM CID; INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N; CHEMSPIDER 4932270; Comment: PrecursorMz=320.0632, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 4 76.9702 220 79.9573 999 93.9729 34 120.96 76 NAME: Dimethenamide ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 320.0632 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=INGSNVSERUZOAK-UHFFFAOYNA-N COLLISIONENERGY: 90 FORMULA: C12H19N1O5S2 RETENTIONTIME: 6.6 IONMODE: Negative Links: MassBank EA026063; PUBCHEM CID; INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N; CHEMSPIDER 4932270; Comment: PrecursorMz=320.0632, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 3 76.9702 69 79.9573 999 93.9731 28 NAME: Dimethenamide ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 320.0632 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=INGSNVSERUZOAK-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C12H19N1O5S2 RETENTIONTIME: 6.6 IONMODE: Negative Links: MassBank EA026064; PUBCHEM CID; INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N; CHEMSPIDER 4932270; Comment: PrecursorMz=320.0632, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 12 76.9702 4 120.9601 999 127.0223 1 166.0694 37 192.0337 5 198.0955 13 224.0747 23 229.9954 2 246.9983 3 248.0055 31 256.1007 7 288.0367 77 NAME: MCPA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 199.0167 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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(Cl)cc1)C)OCC(O)=O INCHI: InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) INCHIKEY: InChIKey=INGSNVSERUZOAK-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C9H9ClO3 RETENTIONTIME: 9.5 IONMODE: Negative Links: MassBank EA026151; CAS 94-74-6; CHEBI 50099; PUBCHEM CID; INCHIKEY WHKUVVPPKQRRBV-UHFFFAOYSA-N; CHEMSPIDER 6935; Comment: PrecursorMz=199.0167, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 3 141.0114 999 155.0272 110 199.0165 5 NAME: MCPA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 199.0167 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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(Cl)cc1)C)OCC(O)=O INCHI: InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) INCHIKEY: InChIKey=INGSNVSERUZOAK-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C9H9ClO3 RETENTIONTIME: 9.5 IONMODE: Negative Links: MassBank EA026152; CAS 94-74-6; CHEBI 50099; PUBCHEM CID; INCHIKEY WHKUVVPPKQRRBV-UHFFFAOYSA-N; CHEMSPIDER 6935; Comment: PrecursorMz=199.0167, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 3 141.0113 964 155.0271 33 199.0168 999 NAME: MCPA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 199.0167 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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(Cl)cc1)C)OCC(O)=O INCHI: InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) INCHIKEY: InChIKey=INGSNVSERUZOAK-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C9H9ClO3 RETENTIONTIME: 9.5 IONMODE: Negative Links: MassBank EA026153; CAS 94-74-6; CHEBI 50099; PUBCHEM CID; INCHIKEY WHKUVVPPKQRRBV-UHFFFAOYSA-N; CHEMSPIDER 6935; Comment: PrecursorMz=199.0167, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 3 141.0114 999 155.0269 8 199.0169 55 NAME: MCPA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 199.0167 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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(Cl)cc1)C)OCC(O)=O INCHI: InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) INCHIKEY: InChIKey=INGSNVSERUZOAK-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C9H9ClO3 RETENTIONTIME: 9.5 IONMODE: Negative Links: MassBank EA026154; CAS 94-74-6; CHEBI 50099; PUBCHEM CID; INCHIKEY WHKUVVPPKQRRBV-UHFFFAOYSA-N; CHEMSPIDER 6935; Comment: PrecursorMz=199.0167, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 1 141.0113 999 NAME: MCPA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 199.0167 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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(Cl)cc1)C)OCC(O)=O INCHI: InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) INCHIKEY: InChIKey=INGSNVSERUZOAK-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C9H9ClO3 RETENTIONTIME: 9.5 IONMODE: Negative Links: MassBank EA026155; CAS 94-74-6; CHEBI 50099; PUBCHEM CID; INCHIKEY WHKUVVPPKQRRBV-UHFFFAOYSA-N; CHEMSPIDER 6935; Comment: PrecursorMz=199.0167, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 2 121.0298 3 141.0114 999 NAME: MCPA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 199.0167 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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(Cl)cc1)C)OCC(O)=O INCHI: InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) INCHIKEY: InChIKey=INGSNVSERUZOAK-UHFFFAOYNA-N COLLISIONENERGY: 75 FORMULA: C9H9ClO3 RETENTIONTIME: 9.5 IONMODE: Negative Links: MassBank EA026156; CAS 94-74-6; CHEBI 50099; PUBCHEM CID; INCHIKEY WHKUVVPPKQRRBV-UHFFFAOYSA-N; CHEMSPIDER 6935; Comment: PrecursorMz=199.0167, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 3 105.0346 9 121.0291 16 141.0113 999 NAME: MCPA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 199.0167 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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(Cl)cc1)C)OCC(O)=O INCHI: InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) INCHIKEY: InChIKey=RMMXTBMQSGEXHJ-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C9H9ClO3 RETENTIONTIME: 9.5 IONMODE: Negative Links: MassBank EA026157; CAS 94-74-6; CHEBI 50099; PUBCHEM CID; INCHIKEY WHKUVVPPKQRRBV-UHFFFAOYSA-N; CHEMSPIDER 6935; Comment: PrecursorMz=199.0167, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 3 105.0344 44 121.0294 54 141.0113 999 NAME: MCPA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 199.0167 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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(Cl)cc1)C)OCC(O)=O INCHI: InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) INCHIKEY: InChIKey=RMMXTBMQSGEXHJ-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C9H9ClO3 RETENTIONTIME: 9.5 IONMODE: Negative Links: MassBank EA026158; CAS 94-74-6; CHEBI 50099; PUBCHEM CID; INCHIKEY WHKUVVPPKQRRBV-UHFFFAOYSA-N; CHEMSPIDER 6935; Comment: PrecursorMz=199.0167, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 3 141.0113 950 155.0268 22 199.0168 999 NAME: MCPA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 199.0167 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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(Cl)cc1)C)OCC(O)=O INCHI: InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) INCHIKEY: InChIKey=RMMXTBMQSGEXHJ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C9H9ClO3 RETENTIONTIME: 9.5 IONMODE: Negative Links: MassBank EA026159; CAS 94-74-6; CHEBI 50099; PUBCHEM CID; INCHIKEY WHKUVVPPKQRRBV-UHFFFAOYSA-N; CHEMSPIDER 6935; Comment: PrecursorMz=199.0167, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 3 141.0114 999 155.0269 8 199.0167 49 NAME: MCPA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 199.0167 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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(Cl)cc1)C)OCC(O)=O INCHI: InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) INCHIKEY: InChIKey=RMMXTBMQSGEXHJ-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C9H9ClO3 RETENTIONTIME: 9.5 IONMODE: Negative Links: MassBank EA026160; CAS 94-74-6; CHEBI 50099; PUBCHEM CID; INCHIKEY WHKUVVPPKQRRBV-UHFFFAOYSA-N; CHEMSPIDER 6935; Comment: PrecursorMz=199.0167, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 141.0113 999 155.0274 3 NAME: MCPA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 199.0167 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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(Cl)cc1)C)OCC(O)=O INCHI: InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) INCHIKEY: InChIKey=RMMXTBMQSGEXHJ-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C9H9ClO3 RETENTIONTIME: 9.5 IONMODE: Negative Links: MassBank EA026161; CAS 94-74-6; CHEBI 50099; PUBCHEM CID; INCHIKEY WHKUVVPPKQRRBV-UHFFFAOYSA-N; CHEMSPIDER 6935; Comment: PrecursorMz=199.0167, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 2 121.0297 3 141.0113 999 NAME: MCPA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 199.0167 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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(Cl)cc1)C)OCC(O)=O INCHI: InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) INCHIKEY: InChIKey=RMMXTBMQSGEXHJ-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C9H9ClO3 RETENTIONTIME: 9.5 IONMODE: Negative Links: MassBank EA026162; CAS 94-74-6; CHEBI 50099; PUBCHEM CID; INCHIKEY WHKUVVPPKQRRBV-UHFFFAOYSA-N; CHEMSPIDER 6935; Comment: PrecursorMz=199.0167, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 3 105.0344 6 121.0291 9 141.0113 999 NAME: MCPA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 199.0167 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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(Cl)cc1)C)OCC(O)=O INCHI: InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) INCHIKEY: InChIKey=RMMXTBMQSGEXHJ-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C9H9ClO3 RETENTIONTIME: 9.5 IONMODE: Negative Links: MassBank EA026163; CAS 94-74-6; CHEBI 50099; PUBCHEM CID; INCHIKEY WHKUVVPPKQRRBV-UHFFFAOYSA-N; CHEMSPIDER 6935; Comment: PrecursorMz=199.0167, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 141.0112 999 NAME: MCPA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 199.0167 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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(Cl)cc1)C)OCC(O)=O INCHI: InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) INCHIKEY: InChIKey=RMMXTBMQSGEXHJ-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C9H9ClO3 RETENTIONTIME: 9.5 IONMODE: Negative Links: MassBank EA026164; CAS 94-74-6; CHEBI 50099; PUBCHEM CID; INCHIKEY WHKUVVPPKQRRBV-UHFFFAOYSA-N; CHEMSPIDER 6935; Comment: PrecursorMz=199.0167, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 3 141.0114 999 155.0272 106 199.0166 6 NAME: Metolachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 278.1398 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=RMMXTBMQSGEXHJ-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C15H21N1O4 RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA026551; CAS 152019-73-3; PUBCHEM CID; INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N; CHEMSPIDER 21170688; Comment: PrecursorMz=278.1398, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 174.129 4 206.1556 999 NAME: Metolachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 278.1398 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=RMMXTBMQSGEXHJ-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C15H21N1O4 RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA026552; CAS 152019-73-3; PUBCHEM CID; INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N; CHEMSPIDER 21170688; Comment: PrecursorMz=278.1398, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 5 158.0978 15 172.1131 11 174.1291 65 206.1555 999 278.1402 129 NAME: Metolachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 278.1398 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=RMMXTBMQSGEXHJ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C15H21N1O4 RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA026553; CAS 152019-73-3; PUBCHEM CID; INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N; CHEMSPIDER 21170688; Comment: PrecursorMz=278.1398, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 10 134.0981 4 135.0815 5 156.0815 5 158.0979 58 160.113 23 172.1132 42 174.1291 250 175.1005 5 204.1398 9 206.1555 999 NAME: Metolachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 278.1398 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=RMMXTBMQSGEXHJ-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C15H21N1O4 RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA026554; CAS 152019-73-3; PUBCHEM CID; INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N; CHEMSPIDER 21170688; Comment: PrecursorMz=278.1398, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 11 134.0969 78 144.082 265 156.0815 99 158.0979 999 160.1135 557 170.0977 129 172.1137 432 174.129 875 175.0995 63 204.1392 50 206.1551 763 NAME: Metolachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 278.1398 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=RMMXTBMQSGEXHJ-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C15H21N1O4 RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA026555; CAS 152019-73-3; PUBCHEM CID; INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N; CHEMSPIDER 21170688; Comment: PrecursorMz=278.1398, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 8 134.0979 133 143.0738 122 144.0824 563 156.0825 135 158.0981 999 160.1134 291 170.0979 152 172.1136 290 NAME: Metolachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 278.1398 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=RMMXTBMQSGEXHJ-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C15H21N1O4 RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA026556; CAS 152019-73-3; PUBCHEM CID; INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N; CHEMSPIDER 21170688; Comment: PrecursorMz=278.1398, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 3 143.0746 362 144.0821 999 158.098 970 NAME: Metolachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 278.1398 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MGOHCFMYLBAPRN-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C15H21N1O4 RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA026557; CAS 152019-73-3; PUBCHEM CID; INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N; CHEMSPIDER 21170688; Comment: PrecursorMz=278.1398, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 3 143.0744 434 144.0822 999 158.0983 573 NAME: Metolachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 278.1398 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MGOHCFMYLBAPRN-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C15H21N1O4 RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA026558; CAS 152019-73-3; PUBCHEM CID; INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N; CHEMSPIDER 21170688; Comment: PrecursorMz=278.1398, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 8 144.0818 2 158.0902 2 158.0975 8 160.1136 2 172.1138 9 174.129 51 206.1554 999 278.1399 107 NAME: Metolachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 278.1398 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MGOHCFMYLBAPRN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C15H21N1O4 RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA026559; CAS 152019-73-3; PUBCHEM CID; INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N; CHEMSPIDER 21170688; Comment: PrecursorMz=278.1398, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 9 144.0826 4 158.0979 44 160.1131 20 172.1133 32 174.1291 243 175.101 4 190.1246 3 204.1395 4 206.1555 999 NAME: Metolachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 278.1398 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MGOHCFMYLBAPRN-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C15H21N1O4 RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA026560; CAS 152019-73-3; PUBCHEM CID; INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N; CHEMSPIDER 21170688; Comment: PrecursorMz=278.1398, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 12 134.0975 108 144.0821 218 156.0819 81 158.0978 999 160.1133 551 170.0976 95 172.1135 401 174.1292 854 175.1006 59 190.1239 33 204.1397 52 206.1553 807 NAME: Metolachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 278.1398 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MGOHCFMYLBAPRN-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C15H21N1O4 RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA026561; CAS 152019-73-3; PUBCHEM CID; INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N; CHEMSPIDER 21170688; Comment: PrecursorMz=278.1398, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 7 134.0977 52 144.0819 575 156.0821 178 158.0977 999 160.1134 438 172.1135 409 174.129 110 NAME: Metolachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 278.1398 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MGOHCFMYLBAPRN-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C15H21N1O4 RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA026562; CAS 152019-73-3; PUBCHEM CID; INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N; CHEMSPIDER 21170688; Comment: PrecursorMz=278.1398, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 5 143.0744 276 144.0819 999 156.0819 121 158.0977 907 172.1137 174 NAME: Metolachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 278.1398 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MGOHCFMYLBAPRN-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C15H21N1O4 RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA026563; CAS 152019-73-3; PUBCHEM CID; INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N; CHEMSPIDER 21170688; Comment: PrecursorMz=278.1398, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 4 143.0743 240 144.0819 999 158.0915 118 158.0978 527 NAME: Metolachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 278.1398 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MGOHCFMYLBAPRN-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C15H21N1O4 RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA026564; CAS 152019-73-3; PUBCHEM CID; INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N; CHEMSPIDER 21170688; Comment: PrecursorMz=278.1398, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 174.129 1 206.1556 999 NAME: Bromacil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 259.0088 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=MGOHCFMYLBAPRN-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C9H13BrN2O2 RETENTIONTIME: 7 IONMODE: Negative Links: MassBank EA026651; CAS 314-40-9; KEGG C10911; PUBCHEM CID; INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N; CHEMSPIDER 9040; Comment: PrecursorMz=259.0088, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 4 78.9189 29 159.9407 8 202.9466 999 259.0077 1 NAME: Bromacil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 259.0088 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=MGOHCFMYLBAPRN-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C9H13BrN2O2 RETENTIONTIME: 7 IONMODE: Negative Links: MassBank EA026652; CAS 314-40-9; KEGG C10911; PUBCHEM CID; INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N; CHEMSPIDER 9040; Comment: PrecursorMz=259.0088, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 259.0089 999 NAME: Bromacil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 259.0088 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=MGOHCFMYLBAPRN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C9H13BrN2O2 RETENTIONTIME: 7 IONMODE: Negative Links: MassBank EA026653; CAS 314-40-9; KEGG C10911; PUBCHEM CID; INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N; CHEMSPIDER 9040; Comment: PrecursorMz=259.0088, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 3 78.9188 42 202.9462 136 259.0089 999 NAME: Bromacil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 259.0088 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=MGOHCFMYLBAPRN-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C9H13BrN2O2 RETENTIONTIME: 7 IONMODE: Negative Links: MassBank EA026654; CAS 314-40-9; KEGG C10911; PUBCHEM CID; INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N; CHEMSPIDER 9040; Comment: PrecursorMz=259.0088, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 3 78.9189 891 202.9463 999 259.0087 992 NAME: Bromacil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 259.0088 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=MGOHCFMYLBAPRN-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C9H13BrN2O2 RETENTIONTIME: 7 IONMODE: Negative Links: MassBank EA026655; CAS 314-40-9; KEGG C10911; PUBCHEM CID; INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N; CHEMSPIDER 9040; Comment: PrecursorMz=259.0088, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 3 78.9189 999 202.9462 371 259.0088 93 NAME: Bromacil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 259.0088 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=MGOHCFMYLBAPRN-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C9H13BrN2O2 RETENTIONTIME: 7 IONMODE: Negative Links: MassBank EA026656; CAS 314-40-9; KEGG C10911; PUBCHEM CID; INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N; CHEMSPIDER 9040; Comment: PrecursorMz=259.0088, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 2 78.9189 999 202.9459 73 NAME: Bromacil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 259.0088 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=PHMHHVKFXZNTKU-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C9H13BrN2O2 RETENTIONTIME: 7 IONMODE: Negative Links: MassBank EA026657; CAS 314-40-9; KEGG C10911; PUBCHEM CID; INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N; CHEMSPIDER 9040; Comment: PrecursorMz=259.0088, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 78.9188 999 NAME: Bromacil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 259.0088 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=PHMHHVKFXZNTKU-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C9H13BrN2O2 RETENTIONTIME: 7 IONMODE: Negative Links: MassBank EA026658; CAS 314-40-9; KEGG C10911; PUBCHEM CID; INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N; CHEMSPIDER 9040; Comment: PrecursorMz=259.0088, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 259.0087 999 NAME: Bromacil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 259.0088 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=PHMHHVKFXZNTKU-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C9H13BrN2O2 RETENTIONTIME: 7 IONMODE: Negative Links: MassBank EA026659; CAS 314-40-9; KEGG C10911; PUBCHEM CID; INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N; CHEMSPIDER 9040; Comment: PrecursorMz=259.0088, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 3 78.9188 32 202.9462 114 259.0089 999 NAME: Bromacil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 259.0088 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=PHMHHVKFXZNTKU-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C9H13BrN2O2 RETENTIONTIME: 7 IONMODE: Negative Links: MassBank EA026660; CAS 314-40-9; KEGG C10911; PUBCHEM CID; INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N; CHEMSPIDER 9040; Comment: PrecursorMz=259.0088, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 3 78.9189 855 202.9462 999 259.0088 939 NAME: Bromacil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 259.0088 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=PHMHHVKFXZNTKU-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C9H13BrN2O2 RETENTIONTIME: 7 IONMODE: Negative Links: MassBank EA026661; CAS 314-40-9; KEGG C10911; PUBCHEM CID; INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N; CHEMSPIDER 9040; Comment: PrecursorMz=259.0088, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 3 78.9189 999 202.9461 314 259.008 77 NAME: Bromacil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 259.0088 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=PHMHHVKFXZNTKU-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C9H13BrN2O2 RETENTIONTIME: 7 IONMODE: Negative Links: MassBank EA026662; CAS 314-40-9; KEGG C10911; PUBCHEM CID; INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N; CHEMSPIDER 9040; Comment: PrecursorMz=259.0088, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 2 78.9189 999 202.9458 63 NAME: Bromacil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 259.0088 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=PHMHHVKFXZNTKU-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C9H13BrN2O2 RETENTIONTIME: 7 IONMODE: Negative Links: MassBank EA026663; CAS 314-40-9; KEGG C10911; PUBCHEM CID; INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N; CHEMSPIDER 9040; Comment: PrecursorMz=259.0088, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 78.9189 999 NAME: Bromacil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 259.0088 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=PHMHHVKFXZNTKU-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C9H13BrN2O2 RETENTIONTIME: 7 IONMODE: Negative Links: MassBank EA026664; CAS 314-40-9; KEGG C10911; PUBCHEM CID; INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N; CHEMSPIDER 9040; Comment: PrecursorMz=259.0088, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 3 78.9189 17 159.9403 4 202.9463 999 NAME: 2,4-D; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 218.9621 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)C=CC(Cl)=C1 INCHI: InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) INCHIKEY: InChIKey=PHMHHVKFXZNTKU-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C8H6Cl2O3 RETENTIONTIME: 9.1 IONMODE: Negative Links: MassBank EA026751; CAS 94-75-7; CHEBI 28854; KEGG C03664; PUBCHEM CID; INCHIKEY OVSKIKFHRZPJSS-UHFFFAOYSA-N; CHEMSPIDER 1441; Comment: PrecursorMz=218.9621, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 160.9569 999 174.9725 22 NAME: 2,4-D; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 218.9621 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)C=CC(Cl)=C1 INCHI: InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) INCHIKEY: InChIKey=PHMHHVKFXZNTKU-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C8H6Cl2O3 RETENTIONTIME: 9.1 IONMODE: Negative Links: MassBank EA026752; CAS 94-75-7; CHEBI 28854; KEGG C03664; PUBCHEM CID; INCHIKEY OVSKIKFHRZPJSS-UHFFFAOYSA-N; CHEMSPIDER 1441; Comment: PrecursorMz=218.9621, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 3 160.9569 999 174.973 9 218.9622 229 NAME: 2,4-D; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 218.9621 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)C=CC(Cl)=C1 INCHI: InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) INCHIKEY: InChIKey=PHMHHVKFXZNTKU-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C8H6Cl2O3 RETENTIONTIME: 9.1 IONMODE: Negative Links: MassBank EA026753; CAS 94-75-7; CHEBI 28854; KEGG C03664; PUBCHEM CID; INCHIKEY OVSKIKFHRZPJSS-UHFFFAOYSA-N; CHEMSPIDER 1441; Comment: PrecursorMz=218.9621, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 160.9568 999 NAME: 2,4-D; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 218.9621 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)C=CC(Cl)=C1 INCHI: InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) INCHIKEY: InChIKey=PHMHHVKFXZNTKU-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C8H6Cl2O3 RETENTIONTIME: 9.1 IONMODE: Negative Links: MassBank EA026754; CAS 94-75-7; CHEBI 28854; KEGG C03664; PUBCHEM CID; INCHIKEY OVSKIKFHRZPJSS-UHFFFAOYSA-N; CHEMSPIDER 1441; Comment: PrecursorMz=218.9621, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 124.9798 10 160.9569 999 NAME: 2,4-D; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 218.9621 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)C=CC(Cl)=C1 INCHI: InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) INCHIKEY: InChIKey=PHMHHVKFXZNTKU-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C8H6Cl2O3 RETENTIONTIME: 9.1 IONMODE: Negative Links: MassBank EA026755; CAS 94-75-7; CHEBI 28854; KEGG C03664; PUBCHEM CID; INCHIKEY OVSKIKFHRZPJSS-UHFFFAOYSA-N; CHEMSPIDER 1441; Comment: PrecursorMz=218.9621, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 3 89.0032 10 124.98 72 160.9568 999 NAME: 2,4-D; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 218.9621 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)C=CC(Cl)=C1 INCHI: InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) INCHIKEY: InChIKey=PHMHHVKFXZNTKU-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C8H6Cl2O3 RETENTIONTIME: 9.1 IONMODE: Negative Links: MassBank EA026756; CAS 94-75-7; CHEBI 28854; KEGG C03664; PUBCHEM CID; INCHIKEY OVSKIKFHRZPJSS-UHFFFAOYSA-N; CHEMSPIDER 1441; Comment: PrecursorMz=218.9621, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 3 89.0034 66 124.9799 303 160.9568 999 NAME: 2,4-D; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 218.9621 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)C=CC(Cl)=C1 INCHI: InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) INCHIKEY: InChIKey=SCCDDNKJYDZXMM-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C8H6Cl2O3 RETENTIONTIME: 9.1 IONMODE: Negative Links: MassBank EA026757; CAS 94-75-7; CHEBI 28854; KEGG C03664; PUBCHEM CID; INCHIKEY OVSKIKFHRZPJSS-UHFFFAOYSA-N; CHEMSPIDER 1441; Comment: PrecursorMz=218.9621, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 3 89.0033 379 124.9799 787 160.9567 999 NAME: 2,4-D; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 218.9621 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)C=CC(Cl)=C1 INCHI: InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) INCHIKEY: InChIKey=SCCDDNKJYDZXMM-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C8H6Cl2O3 RETENTIONTIME: 9.1 IONMODE: Negative Links: MassBank EA026758; CAS 94-75-7; CHEBI 28854; KEGG C03664; PUBCHEM CID; INCHIKEY OVSKIKFHRZPJSS-UHFFFAOYSA-N; CHEMSPIDER 1441; Comment: PrecursorMz=218.9621, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 3 160.9568 999 174.9721 5 218.9621 204 NAME: 2,4-D; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 218.9621 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)C=CC(Cl)=C1 INCHI: InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) INCHIKEY: InChIKey=SCCDDNKJYDZXMM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C8H6Cl2O3 RETENTIONTIME: 9.1 IONMODE: Negative Links: MassBank EA026759; CAS 94-75-7; CHEBI 28854; KEGG C03664; PUBCHEM CID; INCHIKEY OVSKIKFHRZPJSS-UHFFFAOYSA-N; CHEMSPIDER 1441; Comment: PrecursorMz=218.9621, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 160.9569 999 218.962 4 NAME: 2,4-D; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 218.9621 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)C=CC(Cl)=C1 INCHI: InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) INCHIKEY: InChIKey=SCCDDNKJYDZXMM-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C8H6Cl2O3 RETENTIONTIME: 9.1 IONMODE: Negative Links: MassBank EA026760; CAS 94-75-7; CHEBI 28854; KEGG C03664; PUBCHEM CID; INCHIKEY OVSKIKFHRZPJSS-UHFFFAOYSA-N; CHEMSPIDER 1441; Comment: PrecursorMz=218.9621, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 124.98 7 160.9568 999 NAME: 2,4-D; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 218.9621 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)C=CC(Cl)=C1 INCHI: InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) INCHIKEY: InChIKey=SCCDDNKJYDZXMM-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C8H6Cl2O3 RETENTIONTIME: 9.1 IONMODE: Negative Links: MassBank EA026761; CAS 94-75-7; CHEBI 28854; KEGG C03664; PUBCHEM CID; INCHIKEY OVSKIKFHRZPJSS-UHFFFAOYSA-N; CHEMSPIDER 1441; Comment: PrecursorMz=218.9621, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 2 124.98 57 160.9568 999 NAME: 2,4-D; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 218.9621 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)C=CC(Cl)=C1 INCHI: InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) INCHIKEY: InChIKey=SCCDDNKJYDZXMM-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C8H6Cl2O3 RETENTIONTIME: 9.1 IONMODE: Negative Links: MassBank EA026762; CAS 94-75-7; CHEBI 28854; KEGG C03664; PUBCHEM CID; INCHIKEY OVSKIKFHRZPJSS-UHFFFAOYSA-N; CHEMSPIDER 1441; Comment: PrecursorMz=218.9621, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 3 89.0032 43 124.9799 271 160.9567 999 NAME: 2,4-D; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 218.9621 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)C=CC(Cl)=C1 INCHI: InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) INCHIKEY: InChIKey=SCCDDNKJYDZXMM-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C8H6Cl2O3 RETENTIONTIME: 9.1 IONMODE: Negative Links: MassBank EA026763; CAS 94-75-7; CHEBI 28854; KEGG C03664; PUBCHEM CID; INCHIKEY OVSKIKFHRZPJSS-UHFFFAOYSA-N; CHEMSPIDER 1441; Comment: PrecursorMz=218.9621, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 3 89.0032 271 124.9798 575 160.9566 999 NAME: 2,4-D; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 218.9621 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)C=CC(Cl)=C1 INCHI: InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) INCHIKEY: InChIKey=SCCDDNKJYDZXMM-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C8H6Cl2O3 RETENTIONTIME: 9.1 IONMODE: Negative Links: MassBank EA026764; CAS 94-75-7; CHEBI 28854; KEGG C03664; PUBCHEM CID; INCHIKEY OVSKIKFHRZPJSS-UHFFFAOYSA-N; CHEMSPIDER 1441; Comment: PrecursorMz=218.9621, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 160.9569 999 174.9721 12 NAME: Dichlorprop; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 232.9778 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: CC(OC1=C(Cl)C=C(Cl)C=C1)C(O)=O INCHI: InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13) INCHIKEY: InChIKey=SCCDDNKJYDZXMM-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C9H8O3Cl2 RETENTIONTIME: 10.7 IONMODE: Negative Links: MassBank EA027051; CAS 120-36-5; KEGG C11020; PUBCHEM CID; INCHIKEY MZHCENGPTKEIGP-UHFFFAOYSA-N; CHEMSPIDER 8120; Comment: PrecursorMz=232.9778, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 160.9569 999 188.9882 10 NAME: Dichlorprop; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 232.9778 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: CC(OC1=C(Cl)C=C(Cl)C=C1)C(O)=O INCHI: InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13) INCHIKEY: InChIKey=SCCDDNKJYDZXMM-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C9H8O3Cl2 RETENTIONTIME: 10.7 IONMODE: Negative Links: MassBank EA027052; CAS 120-36-5; KEGG C11020; PUBCHEM CID; INCHIKEY MZHCENGPTKEIGP-UHFFFAOYSA-N; CHEMSPIDER 8120; Comment: PrecursorMz=232.9778, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 160.9566 999 232.9776 106 NAME: Dichlorprop; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 232.9778 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: CC(OC1=C(Cl)C=C(Cl)C=C1)C(O)=O INCHI: InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13) INCHIKEY: InChIKey=SCCDDNKJYDZXMM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C9H8O3Cl2 RETENTIONTIME: 10.7 IONMODE: Negative Links: MassBank EA027053; CAS 120-36-5; KEGG C11020; PUBCHEM CID; INCHIKEY MZHCENGPTKEIGP-UHFFFAOYSA-N; CHEMSPIDER 8120; Comment: PrecursorMz=232.9778, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 160.9567 999 NAME: Dichlorprop; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 232.9778 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: CC(OC1=C(Cl)C=C(Cl)C=C1)C(O)=O INCHI: InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13) INCHIKEY: InChIKey=SCCDDNKJYDZXMM-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C9H8O3Cl2 RETENTIONTIME: 10.7 IONMODE: Negative Links: MassBank EA027054; CAS 120-36-5; KEGG C11020; PUBCHEM CID; INCHIKEY MZHCENGPTKEIGP-UHFFFAOYSA-N; CHEMSPIDER 8120; Comment: PrecursorMz=232.9778, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 124.9794 11 160.9567 999 NAME: Dichlorprop; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 232.9778 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: CC(OC1=C(Cl)C=C(Cl)C=C1)C(O)=O INCHI: InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13) INCHIKEY: InChIKey=SCCDDNKJYDZXMM-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C9H8O3Cl2 RETENTIONTIME: 10.7 IONMODE: Negative Links: MassBank EA027055; CAS 120-36-5; KEGG C11020; PUBCHEM CID; INCHIKEY MZHCENGPTKEIGP-UHFFFAOYSA-N; CHEMSPIDER 8120; Comment: PrecursorMz=232.9778, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 3 89.0033 11 124.9801 95 160.9567 999 NAME: Dichlorprop; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 232.9778 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: CC(OC1=C(Cl)C=C(Cl)C=C1)C(O)=O INCHI: InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13) INCHIKEY: InChIKey=SCCDDNKJYDZXMM-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C9H8O3Cl2 RETENTIONTIME: 10.7 IONMODE: Negative Links: MassBank EA027056; CAS 120-36-5; KEGG C11020; PUBCHEM CID; INCHIKEY MZHCENGPTKEIGP-UHFFFAOYSA-N; CHEMSPIDER 8120; Comment: PrecursorMz=232.9778, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 3 89.0033 81 124.9799 376 160.9566 999 NAME: Dichlorprop; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 232.9778 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: CC(OC1=C(Cl)C=C(Cl)C=C1)C(O)=O INCHI: InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13) INCHIKEY: InChIKey=MFOUDYKPLGXPGO-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C9H8O3Cl2 RETENTIONTIME: 10.7 IONMODE: Negative Links: MassBank EA027057; CAS 120-36-5; KEGG C11020; PUBCHEM CID; INCHIKEY MZHCENGPTKEIGP-UHFFFAOYSA-N; CHEMSPIDER 8120; Comment: PrecursorMz=232.9778, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 3 89.0033 440 124.9798 906 160.9565 999 NAME: Dichlorprop; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 232.9778 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: CC(OC1=C(Cl)C=C(Cl)C=C1)C(O)=O INCHI: InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13) INCHIKEY: InChIKey=MFOUDYKPLGXPGO-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C9H8O3Cl2 RETENTIONTIME: 10.7 IONMODE: Negative Links: MassBank EA027058; CAS 120-36-5; KEGG C11020; PUBCHEM CID; INCHIKEY MZHCENGPTKEIGP-UHFFFAOYSA-N; CHEMSPIDER 8120; Comment: PrecursorMz=232.9778, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 160.9566 999 232.9775 89 NAME: Dichlorprop; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 232.9778 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: CC(OC1=C(Cl)C=C(Cl)C=C1)C(O)=O INCHI: InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13) INCHIKEY: InChIKey=MFOUDYKPLGXPGO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C9H8O3Cl2 RETENTIONTIME: 10.7 IONMODE: Negative Links: MassBank EA027059; CAS 120-36-5; KEGG C11020; PUBCHEM CID; INCHIKEY MZHCENGPTKEIGP-UHFFFAOYSA-N; CHEMSPIDER 8120; Comment: PrecursorMz=232.9778, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 160.9566 999 NAME: Dichlorprop; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 232.9778 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: CC(OC1=C(Cl)C=C(Cl)C=C1)C(O)=O INCHI: InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13) INCHIKEY: InChIKey=MFOUDYKPLGXPGO-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C9H8O3Cl2 RETENTIONTIME: 10.7 IONMODE: Negative Links: MassBank EA027060; CAS 120-36-5; KEGG C11020; PUBCHEM CID; INCHIKEY MZHCENGPTKEIGP-UHFFFAOYSA-N; CHEMSPIDER 8120; Comment: PrecursorMz=232.9778, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 124.9799 9 160.9567 999 NAME: Dichlorprop; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 232.9778 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: CC(OC1=C(Cl)C=C(Cl)C=C1)C(O)=O INCHI: InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13) INCHIKEY: InChIKey=MFOUDYKPLGXPGO-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C9H8O3Cl2 RETENTIONTIME: 10.7 IONMODE: Negative Links: MassBank EA027061; CAS 120-36-5; KEGG C11020; PUBCHEM CID; INCHIKEY MZHCENGPTKEIGP-UHFFFAOYSA-N; CHEMSPIDER 8120; Comment: PrecursorMz=232.9778, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 2 124.9798 68 160.9565 999 NAME: Dichlorprop; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 232.9778 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: CC(OC1=C(Cl)C=C(Cl)C=C1)C(O)=O INCHI: InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13) INCHIKEY: InChIKey=MFOUDYKPLGXPGO-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C9H8O3Cl2 RETENTIONTIME: 10.7 IONMODE: Negative Links: MassBank EA027062; CAS 120-36-5; KEGG C11020; PUBCHEM CID; INCHIKEY MZHCENGPTKEIGP-UHFFFAOYSA-N; CHEMSPIDER 8120; Comment: PrecursorMz=232.9778, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 3 89.0033 40 124.9799 314 160.9565 999 NAME: Dichlorprop; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 232.9778 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: CC(OC1=C(Cl)C=C(Cl)C=C1)C(O)=O INCHI: InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13) INCHIKEY: InChIKey=MFOUDYKPLGXPGO-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C9H8O3Cl2 RETENTIONTIME: 10.7 IONMODE: Negative Links: MassBank EA027063; CAS 120-36-5; KEGG C11020; PUBCHEM CID; INCHIKEY MZHCENGPTKEIGP-UHFFFAOYSA-N; CHEMSPIDER 8120; Comment: PrecursorMz=232.9778, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 3 89.0034 342 124.98 807 160.9564 999 NAME: Dichlorprop; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 232.9778 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: CC(OC1=C(Cl)C=C(Cl)C=C1)C(O)=O INCHI: InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13) INCHIKEY: InChIKey=MFOUDYKPLGXPGO-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C9H8O3Cl2 RETENTIONTIME: 10.7 IONMODE: Negative Links: MassBank EA027064; CAS 120-36-5; KEGG C11020; PUBCHEM CID; INCHIKEY MZHCENGPTKEIGP-UHFFFAOYSA-N; CHEMSPIDER 8120; Comment: PrecursorMz=232.9778, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 160.9568 999 188.9878 3 NAME: Dicamba; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 218.9621 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=MFOUDYKPLGXPGO-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C8H6Cl2O3 RETENTIONTIME: 7.1 IONMODE: Negative Links: MassBank EA027551; CAS 1918-00-9; PUBCHEM CID; INCHIKEY IWEDIXLBFLAXBO-UHFFFAOYSA-N; CHEMSPIDER 2922; Comment: PrecursorMz=218.9621, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 150.9479 26 174.9723 999 NAME: Dicamba; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 218.9621 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=MFOUDYKPLGXPGO-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C8H6Cl2O3 RETENTIONTIME: 7.1 IONMODE: Negative Links: MassBank EA027555; CAS 1918-00-9; PUBCHEM CID; INCHIKEY IWEDIXLBFLAXBO-UHFFFAOYSA-N; CHEMSPIDER 2922; Comment: PrecursorMz=218.9621, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 154.9468 999 NAME: Dicamba; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 218.9621 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=MFOUDYKPLGXPGO-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C8H6Cl2O3 RETENTIONTIME: 7.1 IONMODE: Negative Links: MassBank EA027558; CAS 1918-00-9; PUBCHEM CID; INCHIKEY IWEDIXLBFLAXBO-UHFFFAOYSA-N; CHEMSPIDER 2922; Comment: PrecursorMz=218.9621, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 174.9725 999 NAME: Dicamba; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 218.9621 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=MFOUDYKPLGXPGO-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C8H6Cl2O3 RETENTIONTIME: 7.1 IONMODE: Negative Links: MassBank EA027561; CAS 1918-00-9; PUBCHEM CID; INCHIKEY IWEDIXLBFLAXBO-UHFFFAOYSA-N; CHEMSPIDER 2922; Comment: PrecursorMz=218.9621, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 154.9461 999 NAME: Dicamba; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 218.9621 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=MFOUDYKPLGXPGO-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C8H6Cl2O3 RETENTIONTIME: 7.1 IONMODE: Negative Links: MassBank EA027564; CAS 1918-00-9; PUBCHEM CID; INCHIKEY IWEDIXLBFLAXBO-UHFFFAOYSA-N; CHEMSPIDER 2922; Comment: PrecursorMz=218.9621, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 150.9468 7 174.9723 999 NAME: Atrazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 168.0891 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MFOUDYKPLGXPGO-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C6H11N5O RETENTIONTIME: 1.5 IONMODE: Negative Links: MassBank EA027751; CAS 19988-24-0; PUBCHEM CID; INCHIKEY GCKLGRUZDXSATG-UHFFFAOYSA-N; CHEMSPIDER 96906; Comment: PrecursorMz=168.0891, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 5 83.0363 27 83.0615 79 125.0836 999 126.0423 88 168.0894 9 NAME: Atrazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 168.0891 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IANUJLZYFUDJIH-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C6H11N5O RETENTIONTIME: 1.5 IONMODE: Negative Links: MassBank EA027752; CAS 19988-24-0; PUBCHEM CID; INCHIKEY GCKLGRUZDXSATG-UHFFFAOYSA-N; CHEMSPIDER 96906; Comment: PrecursorMz=168.0891, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 125.0834 32 168.0891 999 NAME: Atrazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 168.0891 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IANUJLZYFUDJIH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C6H11N5O RETENTIONTIME: 1.5 IONMODE: Negative Links: MassBank EA027753; CAS 19988-24-0; PUBCHEM CID; INCHIKEY GCKLGRUZDXSATG-UHFFFAOYSA-N; CHEMSPIDER 96906; Comment: PrecursorMz=168.0891, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 125.0836 210 168.0894 999 NAME: Atrazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 168.0891 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IANUJLZYFUDJIH-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C6H11N5O RETENTIONTIME: 1.5 IONMODE: Negative Links: MassBank EA027754; CAS 19988-24-0; PUBCHEM CID; INCHIKEY GCKLGRUZDXSATG-UHFFFAOYSA-N; CHEMSPIDER 96906; Comment: PrecursorMz=168.0891, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 5 83.0367 74 83.0614 338 125.0833 855 126.042 139 168.089 999 NAME: Atrazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 168.0891 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IANUJLZYFUDJIH-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C6H11N5O RETENTIONTIME: 1.5 IONMODE: Negative Links: MassBank EA027755; CAS 19988-24-0; PUBCHEM CID; INCHIKEY GCKLGRUZDXSATG-UHFFFAOYSA-N; CHEMSPIDER 96906; Comment: PrecursorMz=168.0891, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 4 83.0367 162 83.0615 999 125.0835 738 126.0416 181 NAME: Atrazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 168.0891 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IANUJLZYFUDJIH-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C6H11N5O RETENTIONTIME: 1.5 IONMODE: Negative Links: MassBank EA027756; CAS 19988-24-0; PUBCHEM CID; INCHIKEY GCKLGRUZDXSATG-UHFFFAOYSA-N; CHEMSPIDER 96906; Comment: PrecursorMz=168.0891, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 83.0615 999 NAME: Atrazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 168.0891 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IANUJLZYFUDJIH-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C6H11N5O RETENTIONTIME: 1.5 IONMODE: Negative Links: MassBank EA027758; CAS 19988-24-0; PUBCHEM CID; INCHIKEY GCKLGRUZDXSATG-UHFFFAOYSA-N; CHEMSPIDER 96906; Comment: PrecursorMz=168.0891, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 125.0836 29 168.0889 999 NAME: Atrazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 168.0891 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IANUJLZYFUDJIH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C6H11N5O RETENTIONTIME: 1.5 IONMODE: Negative Links: MassBank EA027759; CAS 19988-24-0; PUBCHEM CID; INCHIKEY GCKLGRUZDXSATG-UHFFFAOYSA-N; CHEMSPIDER 96906; Comment: PrecursorMz=168.0891, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 3 83.0615 31 125.0836 209 168.089 999 NAME: Atrazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 168.0891 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IANUJLZYFUDJIH-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C6H11N5O RETENTIONTIME: 1.5 IONMODE: Negative Links: MassBank EA027760; CAS 19988-24-0; PUBCHEM CID; INCHIKEY GCKLGRUZDXSATG-UHFFFAOYSA-N; CHEMSPIDER 96906; Comment: PrecursorMz=168.0891, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 4 83.0615 327 125.0835 870 126.0423 118 168.0891 999 NAME: Atrazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 168.0891 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IANUJLZYFUDJIH-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C6H11N5O RETENTIONTIME: 1.5 IONMODE: Negative Links: MassBank EA027761; CAS 19988-24-0; PUBCHEM CID; INCHIKEY GCKLGRUZDXSATG-UHFFFAOYSA-N; CHEMSPIDER 96906; Comment: PrecursorMz=168.0891, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 4 83.0615 999 125.0836 514 126.0427 198 168.0884 258 NAME: Atrazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 168.0891 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IANUJLZYFUDJIH-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C6H11N5O RETENTIONTIME: 1.5 IONMODE: Negative Links: MassBank EA027762; CAS 19988-24-0; PUBCHEM CID; INCHIKEY GCKLGRUZDXSATG-UHFFFAOYSA-N; CHEMSPIDER 96906; Comment: PrecursorMz=168.0891, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 2 83.0365 309 83.0615 999 NAME: Atrazine-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 196.1204 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=IANUJLZYFUDJIH-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C8H15N5O RETENTIONTIME: 4.5 IONMODE: Negative Links: MassBank EA027951; CAS 2163-68-0; CHEBI 18316; KEGG C06552; PUBCHEM CID; INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N; CHEMSPIDER 15693; Comment: PrecursorMz=196.1204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 7 69.0459 121 83.0616 513 111.0678 470 125.0835 707 154.0736 999 168.0892 348 196.1206 775 NAME: Atrazine-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 196.1204 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=IANUJLZYFUDJIH-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C8H15N5O RETENTIONTIME: 4.5 IONMODE: Negative Links: MassBank EA027952; CAS 2163-68-0; CHEBI 18316; KEGG C06552; PUBCHEM CID; INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N; CHEMSPIDER 15693; Comment: PrecursorMz=196.1204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 196.1206 999 NAME: Atrazine-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 196.1204 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=IANUJLZYFUDJIH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C8H15N5O RETENTIONTIME: 4.5 IONMODE: Negative Links: MassBank EA027953; CAS 2163-68-0; CHEBI 18316; KEGG C06552; PUBCHEM CID; INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N; CHEMSPIDER 15693; Comment: PrecursorMz=196.1204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 5 69.0458 11 83.0613 28 125.0837 21 154.0736 37 196.1206 999 NAME: Atrazine-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 196.1204 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=IANUJLZYFUDJIH-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C8H15N5O RETENTIONTIME: 4.5 IONMODE: Negative Links: MassBank EA027954; CAS 2163-68-0; CHEBI 18316; KEGG C06552; PUBCHEM CID; INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N; CHEMSPIDER 15693; Comment: PrecursorMz=196.1204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 6 83.0614 291 111.0677 110 125.0832 188 154.0736 213 168.0885 80 196.1206 999 NAME: Atrazine-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 196.1204 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=RLFWWDJHLFCNIJ-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C8H15N5O RETENTIONTIME: 4.5 IONMODE: Negative Links: MassBank EA027955; CAS 2163-68-0; CHEBI 18316; KEGG C06552; PUBCHEM CID; INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N; CHEMSPIDER 15693; Comment: PrecursorMz=196.1204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 5 69.0459 281 83.0616 999 111.0681 134 125.0835 259 154.0733 288 NAME: Atrazine-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 196.1204 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=RLFWWDJHLFCNIJ-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C8H15N5O RETENTIONTIME: 4.5 IONMODE: Negative Links: MassBank EA027956; CAS 2163-68-0; CHEBI 18316; KEGG C06552; PUBCHEM CID; INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N; CHEMSPIDER 15693; Comment: PrecursorMz=196.1204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 2 69.0457 267 83.0615 999 NAME: Atrazine-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 196.1204 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=RLFWWDJHLFCNIJ-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C8H15N5O RETENTIONTIME: 4.5 IONMODE: Negative Links: MassBank EA027957; CAS 2163-68-0; CHEBI 18316; KEGG C06552; PUBCHEM CID; INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N; CHEMSPIDER 15693; Comment: PrecursorMz=196.1204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 2 69.0457 399 83.0614 999 NAME: Atrazine-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 196.1204 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=RLFWWDJHLFCNIJ-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C8H15N5O RETENTIONTIME: 4.5 IONMODE: Negative Links: MassBank EA027958; CAS 2163-68-0; CHEBI 18316; KEGG C06552; PUBCHEM CID; INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N; CHEMSPIDER 15693; Comment: PrecursorMz=196.1204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 196.1203 999 NAME: Atrazine-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 196.1204 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=RLFWWDJHLFCNIJ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C8H15N5O RETENTIONTIME: 4.5 IONMODE: Negative Links: MassBank EA027959; CAS 2163-68-0; CHEBI 18316; KEGG C06552; PUBCHEM CID; INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N; CHEMSPIDER 15693; Comment: PrecursorMz=196.1204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 5 111.0675 12 125.0835 21 154.0732 39 168.0891 15 196.1204 999 NAME: Atrazine-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 196.1204 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=RLFWWDJHLFCNIJ-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C8H15N5O RETENTIONTIME: 4.5 IONMODE: Negative Links: MassBank EA027960; CAS 2163-68-0; CHEBI 18316; KEGG C06552; PUBCHEM CID; INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N; CHEMSPIDER 15693; Comment: PrecursorMz=196.1204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 7 69.0457 124 83.0615 319 111.0678 75 125.0832 161 154.0733 197 168.0897 94 196.1205 999 NAME: Atrazine-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 196.1204 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=RLFWWDJHLFCNIJ-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C8H15N5O RETENTIONTIME: 4.5 IONMODE: Negative Links: MassBank EA027963; CAS 2163-68-0; CHEBI 18316; KEGG C06552; PUBCHEM CID; INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N; CHEMSPIDER 15693; Comment: PrecursorMz=196.1204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 83.0614 999 NAME: Diuron-desdimethyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 202.9784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=RLFWWDJHLFCNIJ-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C7H6Cl2N2O RETENTIONTIME: 8.5 IONMODE: Negative Links: MassBank EA028951; CAS 2327-02-8; PUBCHEM CID; INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N; CHEMSPIDER 15972; Comment: PrecursorMz=202.9784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 159.9728 999 NAME: Diuron-desdimethyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 202.9784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=RLFWWDJHLFCNIJ-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C7H6Cl2N2O RETENTIONTIME: 8.5 IONMODE: Negative Links: MassBank EA028952; CAS 2327-02-8; PUBCHEM CID; INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N; CHEMSPIDER 15972; Comment: PrecursorMz=202.9784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 159.9733 439 202.9794 999 NAME: Diuron-desdimethyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 202.9784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=RLFWWDJHLFCNIJ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C7H6Cl2N2O RETENTIONTIME: 8.5 IONMODE: Negative Links: MassBank EA028953; CAS 2327-02-8; PUBCHEM CID; INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N; CHEMSPIDER 15972; Comment: PrecursorMz=202.9784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 159.973 999 NAME: Diuron-desdimethyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 202.9784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=RLFWWDJHLFCNIJ-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C7H6Cl2N2O RETENTIONTIME: 8.5 IONMODE: Negative Links: MassBank EA028954; CAS 2327-02-8; PUBCHEM CID; INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N; CHEMSPIDER 15972; Comment: PrecursorMz=202.9784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 1 159.973 999 NAME: Diuron-desdimethyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 202.9784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=RLFWWDJHLFCNIJ-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C7H6Cl2N2O RETENTIONTIME: 8.5 IONMODE: Negative Links: MassBank EA028955; CAS 2327-02-8; PUBCHEM CID; INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N; CHEMSPIDER 15972; Comment: PrecursorMz=202.9784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 159.9731 999 NAME: Diuron-desdimethyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 202.9784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=RLFWWDJHLFCNIJ-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C7H6Cl2N2O RETENTIONTIME: 8.5 IONMODE: Negative Links: MassBank EA028956; CAS 2327-02-8; PUBCHEM CID; INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N; CHEMSPIDER 15972; Comment: PrecursorMz=202.9784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 2 159.9724 999 202.9791 796 NAME: Diuron-desdimethyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 202.9784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=RLFWWDJHLFCNIJ-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C7H6Cl2N2O RETENTIONTIME: 8.5 IONMODE: Negative Links: MassBank EA028958; CAS 2327-02-8; PUBCHEM CID; INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N; CHEMSPIDER 15972; Comment: PrecursorMz=202.9784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 159.9728 627 202.9783 999 NAME: Diuron-desdimethyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 202.9784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=ZRWWEEVEIOGMMT-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C7H6Cl2N2O RETENTIONTIME: 8.5 IONMODE: Negative Links: MassBank EA028959; CAS 2327-02-8; PUBCHEM CID; INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N; CHEMSPIDER 15972; Comment: PrecursorMz=202.9784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 159.9729 999 NAME: Diuron-desdimethyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 202.9784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=ZRWWEEVEIOGMMT-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C7H6Cl2N2O RETENTIONTIME: 8.5 IONMODE: Negative Links: MassBank EA028960; CAS 2327-02-8; PUBCHEM CID; INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N; CHEMSPIDER 15972; Comment: PrecursorMz=202.9784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 1 159.9728 999 NAME: Diuron-desdimethyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 202.9784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=ZRWWEEVEIOGMMT-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C7H6Cl2N2O RETENTIONTIME: 8.5 IONMODE: Negative Links: MassBank EA028961; CAS 2327-02-8; PUBCHEM CID; INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N; CHEMSPIDER 15972; Comment: PrecursorMz=202.9784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 159.9728 999 NAME: Diuron-desdimethyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 202.9784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=ZRWWEEVEIOGMMT-UHFFFAOYNA-N COLLISIONENERGY: 75 FORMULA: C7H6Cl2N2O RETENTIONTIME: 8.5 IONMODE: Negative Links: MassBank EA028962; CAS 2327-02-8; PUBCHEM CID; INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N; CHEMSPIDER 15972; Comment: PrecursorMz=202.9784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 159.973 999 NAME: Sulcotrione; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 327.0099 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=ZRWWEEVEIOGMMT-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C14H13Cl1O5S1 RETENTIONTIME: 6.8 IONMODE: Negative Links: MassBank EA029051; CAS 99105-77-8; PUBCHEM CID; INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N; CHEMSPIDER 82858; Comment: PrecursorMz=327.0099, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 212.0474 3 291.0331 999 NAME: Sulcotrione; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 327.0099 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=ZRWWEEVEIOGMMT-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C14H13Cl1O5S1 RETENTIONTIME: 6.8 IONMODE: Negative Links: MassBank EA029052; CAS 99105-77-8; PUBCHEM CID; INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N; CHEMSPIDER 82858; Comment: PrecursorMz=327.0099, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 291.0333 999 327.0094 181 NAME: Sulcotrione; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 327.0099 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=ZRWWEEVEIOGMMT-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C14H13Cl1O5S1 RETENTIONTIME: 6.8 IONMODE: Negative Links: MassBank EA029053; CAS 99105-77-8; PUBCHEM CID; INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N; CHEMSPIDER 82858; Comment: PrecursorMz=327.0099, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 291.0331 999 NAME: Sulcotrione; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 327.0099 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=ZRWWEEVEIOGMMT-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C14H13Cl1O5S1 RETENTIONTIME: 6.8 IONMODE: Negative Links: MassBank EA029054; CAS 99105-77-8; PUBCHEM CID; INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N; CHEMSPIDER 82858; Comment: PrecursorMz=327.0099, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 4 212.0479 114 215.0347 298 249.0231 302 291.0337 999 NAME: Sulcotrione; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 327.0099 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=ZRWWEEVEIOGMMT-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C14H13Cl1O5S1 RETENTIONTIME: 6.8 IONMODE: Negative Links: MassBank EA029055; CAS 99105-77-8; PUBCHEM CID; INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N; CHEMSPIDER 82858; Comment: PrecursorMz=327.0099, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 4 212.0483 190 215.0351 999 249.0225 429 291.0341 169 NAME: Sulcotrione; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 327.0099 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=ZRWWEEVEIOGMMT-UHFFFAOYNA-N COLLISIONENERGY: 75 FORMULA: C14H13Cl1O5S1 RETENTIONTIME: 6.8 IONMODE: Negative Links: MassBank EA029056; CAS 99105-77-8; PUBCHEM CID; INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N; CHEMSPIDER 82858; Comment: PrecursorMz=327.0099, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 215.0347 999 NAME: Sulcotrione; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 327.0099 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=ZRWWEEVEIOGMMT-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C14H13Cl1O5S1 RETENTIONTIME: 6.8 IONMODE: Negative Links: MassBank EA029058; CAS 99105-77-8; PUBCHEM CID; INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N; CHEMSPIDER 82858; Comment: PrecursorMz=327.0099, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 291.0329 999 327.0092 137 NAME: Sulcotrione; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 327.0099 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=ZRWWEEVEIOGMMT-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C14H13Cl1O5S1 RETENTIONTIME: 6.8 IONMODE: Negative Links: MassBank EA029059; CAS 99105-77-8; PUBCHEM CID; INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N; CHEMSPIDER 82858; Comment: PrecursorMz=327.0099, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 291.0328 999 NAME: Sulcotrione; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 327.0099 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=ZRWWEEVEIOGMMT-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C14H13Cl1O5S1 RETENTIONTIME: 6.8 IONMODE: Negative Links: MassBank EA029060; CAS 99105-77-8; PUBCHEM CID; INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N; CHEMSPIDER 82858; Comment: PrecursorMz=327.0099, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 4 212.0479 100 215.0344 227 249.0227 251 291.0328 999 NAME: Sulcotrione; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 327.0099 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=ZRWWEEVEIOGMMT-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C14H13Cl1O5S1 RETENTIONTIME: 6.8 IONMODE: Negative Links: MassBank EA029061; CAS 99105-77-8; PUBCHEM CID; INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N; CHEMSPIDER 82858; Comment: PrecursorMz=327.0099, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 4 212.0481 313 215.0348 999 249.0225 402 291.034 286 NAME: Sulcotrione; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 327.0099 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=LCGTWRLJTMHIQZ-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C14H13Cl1O5S1 RETENTIONTIME: 6.8 IONMODE: Negative Links: MassBank EA029062; CAS 99105-77-8; PUBCHEM CID; INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N; CHEMSPIDER 82858; Comment: PrecursorMz=327.0099, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 215.0339 999 NAME: Sulcotrione; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 327.0099 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=LCGTWRLJTMHIQZ-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C14H13Cl1O5S1 RETENTIONTIME: 6.8 IONMODE: Negative Links: MassBank EA029063; CAS 99105-77-8; PUBCHEM CID; INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N; CHEMSPIDER 82858; Comment: PrecursorMz=327.0099, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 215.0349 999 NAME: Sulcotrione; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 327.0099 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=LCGTWRLJTMHIQZ-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C14H13Cl1O5S1 RETENTIONTIME: 6.8 IONMODE: Negative Links: MassBank EA029064; CAS 99105-77-8; PUBCHEM CID; INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N; CHEMSPIDER 82858; Comment: PrecursorMz=327.0099, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 291.0328 999 NAME: Diuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 231.0097 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=LCGTWRLJTMHIQZ-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C9H10Cl2N2O1 RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA029251; CAS 330-54-1; PUBCHEM CID; INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N; CHEMSPIDER 3008; Comment: PrecursorMz=231.0097, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 4 149.9752 3 159.9726 15 185.9521 999 231.0097 5 NAME: Diuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 231.0097 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=LCGTWRLJTMHIQZ-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C9H10Cl2N2O1 RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA029252; CAS 330-54-1; PUBCHEM CID; INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N; CHEMSPIDER 3008; Comment: PrecursorMz=231.0097, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 185.9515 6 231.0098 999 NAME: Diuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 231.0097 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=LCGTWRLJTMHIQZ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C9H10Cl2N2O1 RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA029253; CAS 330-54-1; PUBCHEM CID; INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N; CHEMSPIDER 3008; Comment: PrecursorMz=231.0097, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 3 159.9728 7 185.9518 134 231.0097 999 NAME: Diuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 231.0097 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=LCGTWRLJTMHIQZ-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C9H10Cl2N2O1 RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA029254; CAS 330-54-1; PUBCHEM CID; INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N; CHEMSPIDER 3008; Comment: PrecursorMz=231.0097, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 4 149.9751 88 159.9726 51 185.952 999 231.0098 804 NAME: Diuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 231.0097 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=LCGTWRLJTMHIQZ-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C9H10Cl2N2O1 RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA029255; CAS 330-54-1; PUBCHEM CID; INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N; CHEMSPIDER 3008; Comment: PrecursorMz=231.0097, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 3 149.9751 465 185.9519 999 231.01 167 NAME: Diuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 231.0097 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=LCGTWRLJTMHIQZ-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C9H10Cl2N2O1 RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA029256; CAS 330-54-1; PUBCHEM CID; INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N; CHEMSPIDER 3008; Comment: PrecursorMz=231.0097, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 2 149.9751 999 185.9517 542 NAME: Diuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 231.0097 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=LCGTWRLJTMHIQZ-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C9H10Cl2N2O1 RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA029257; CAS 330-54-1; PUBCHEM CID; INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N; CHEMSPIDER 3008; Comment: PrecursorMz=231.0097, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 149.9757 999 NAME: Diuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 231.0097 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=LCGTWRLJTMHIQZ-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C9H10Cl2N2O1 RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA029258; CAS 330-54-1; PUBCHEM CID; INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N; CHEMSPIDER 3008; Comment: PrecursorMz=231.0097, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 185.9511 7 231.0095 999 NAME: Diuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 231.0097 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=LCGTWRLJTMHIQZ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C9H10Cl2N2O1 RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA029259; CAS 330-54-1; PUBCHEM CID; INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N; CHEMSPIDER 3008; Comment: PrecursorMz=231.0097, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 3 159.9725 9 185.9517 124 231.0095 999 NAME: Diuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 231.0097 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=LCGTWRLJTMHIQZ-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C9H10Cl2N2O1 RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA029260; CAS 330-54-1; PUBCHEM CID; INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N; CHEMSPIDER 3008; Comment: PrecursorMz=231.0097, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 4 149.9751 58 159.9728 52 185.9518 999 231.0094 799 NAME: Diuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 231.0097 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=LCGTWRLJTMHIQZ-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C9H10Cl2N2O1 RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA029261; CAS 330-54-1; PUBCHEM CID; INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N; CHEMSPIDER 3008; Comment: PrecursorMz=231.0097, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 3 149.9752 380 185.9517 999 231.0094 142 NAME: Diuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 231.0097 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=MKAFOJAJJMUXLW-UHFFFAOYNA-N COLLISIONENERGY: 75 FORMULA: C9H10Cl2N2O1 RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA029262; CAS 330-54-1; PUBCHEM CID; INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N; CHEMSPIDER 3008; Comment: PrecursorMz=231.0097, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 2 149.975 999 185.9514 517 NAME: Diuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 231.0097 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=MKAFOJAJJMUXLW-UHFFFAOYNA-N COLLISIONENERGY: 90 FORMULA: C9H10Cl2N2O1 RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA029263; CAS 330-54-1; PUBCHEM CID; INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N; CHEMSPIDER 3008; Comment: PrecursorMz=231.0097, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 149.9755 999 NAME: Diuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 231.0097 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=MKAFOJAJJMUXLW-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C9H10Cl2N2O1 RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA029264; CAS 330-54-1; PUBCHEM CID; INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N; CHEMSPIDER 3008; Comment: PrecursorMz=231.0097, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 4 149.9749 1 159.9725 6 185.952 999 231.0088 1 NAME: Diuron-desmethyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 216.9941 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=MKAFOJAJJMUXLW-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C8H8Cl2N2O RETENTIONTIME: 8.8 IONMODE: Negative Links: MassBank EA029451; CAS 3567-62-2; PUBCHEM CID; INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N; CHEMSPIDER 18040; Comment: PrecursorMz=216.9941, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 159.9728 999 NAME: Diuron-desmethyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 216.9941 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=MKAFOJAJJMUXLW-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C8H8Cl2N2O RETENTIONTIME: 8.8 IONMODE: Negative Links: MassBank EA029452; CAS 3567-62-2; PUBCHEM CID; INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N; CHEMSPIDER 18040; Comment: PrecursorMz=216.9941, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 159.9726 999 216.994 358 NAME: Diuron-desmethyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 216.9941 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=MKAFOJAJJMUXLW-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C8H8Cl2N2O RETENTIONTIME: 8.8 IONMODE: Negative Links: MassBank EA029453; CAS 3567-62-2; PUBCHEM CID; INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N; CHEMSPIDER 18040; Comment: PrecursorMz=216.9941, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 159.9725 999 216.9941 13 NAME: Diuron-desmethyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 216.9941 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=MKAFOJAJJMUXLW-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C8H8Cl2N2O RETENTIONTIME: 8.8 IONMODE: Negative Links: MassBank EA029454; CAS 3567-62-2; PUBCHEM CID; INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N; CHEMSPIDER 18040; Comment: PrecursorMz=216.9941, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 123.996 13 159.9725 999 NAME: Diuron-desmethyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 216.9941 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=MKAFOJAJJMUXLW-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C8H8Cl2N2O RETENTIONTIME: 8.8 IONMODE: Negative Links: MassBank EA029455; CAS 3567-62-2; PUBCHEM CID; INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N; CHEMSPIDER 18040; Comment: PrecursorMz=216.9941, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 2 123.9959 41 159.9724 999 NAME: Diuron-desmethyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 216.9941 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=MKAFOJAJJMUXLW-UHFFFAOYNA-N COLLISIONENERGY: 75 FORMULA: C8H8Cl2N2O RETENTIONTIME: 8.8 IONMODE: Negative Links: MassBank EA029456; CAS 3567-62-2; PUBCHEM CID; INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N; CHEMSPIDER 18040; Comment: PrecursorMz=216.9941, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 2 123.9955 114 159.9725 999 NAME: Diuron-desmethyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 216.9941 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=MKAFOJAJJMUXLW-UHFFFAOYNA-N COLLISIONENERGY: 90 FORMULA: C8H8Cl2N2O RETENTIONTIME: 8.8 IONMODE: Negative Links: MassBank EA029457; CAS 3567-62-2; PUBCHEM CID; INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N; CHEMSPIDER 18040; Comment: PrecursorMz=216.9941, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 159.972 999 NAME: Diuron-desmethyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 216.9941 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=MKAFOJAJJMUXLW-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C8H8Cl2N2O RETENTIONTIME: 8.8 IONMODE: Negative Links: MassBank EA029458; CAS 3567-62-2; PUBCHEM CID; INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N; CHEMSPIDER 18040; Comment: PrecursorMz=216.9941, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 159.9726 999 216.9938 295 NAME: Diuron-desmethyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 216.9941 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=MKAFOJAJJMUXLW-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C8H8Cl2N2O RETENTIONTIME: 8.8 IONMODE: Negative Links: MassBank EA029459; CAS 3567-62-2; PUBCHEM CID; INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N; CHEMSPIDER 18040; Comment: PrecursorMz=216.9941, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 159.9726 999 216.9936 14 NAME: Diuron-desmethyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 216.9941 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=MKAFOJAJJMUXLW-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C8H8Cl2N2O RETENTIONTIME: 8.8 IONMODE: Negative Links: MassBank EA029460; CAS 3567-62-2; PUBCHEM CID; INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N; CHEMSPIDER 18040; Comment: PrecursorMz=216.9941, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 123.9957 8 159.9726 999 NAME: Diuron-desmethyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 216.9941 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=MKAFOJAJJMUXLW-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C8H8Cl2N2O RETENTIONTIME: 8.8 IONMODE: Negative Links: MassBank EA029461; CAS 3567-62-2; PUBCHEM CID; INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N; CHEMSPIDER 18040; Comment: PrecursorMz=216.9941, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 2 123.9958 44 159.9725 999 NAME: Diuron-desmethyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 216.9941 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=WSJBSKRPKADYRQ-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C8H8Cl2N2O RETENTIONTIME: 8.8 IONMODE: Negative Links: MassBank EA029462; CAS 3567-62-2; PUBCHEM CID; INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N; CHEMSPIDER 18040; Comment: PrecursorMz=216.9941, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 159.9725 999 NAME: Diuron-desmethyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 216.9941 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=WSJBSKRPKADYRQ-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C8H8Cl2N2O RETENTIONTIME: 8.8 IONMODE: Negative Links: MassBank EA029463; CAS 3567-62-2; PUBCHEM CID; INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N; CHEMSPIDER 18040; Comment: PrecursorMz=216.9941, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 159.9726 999 NAME: Diuron-desmethyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 216.9941 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=WSJBSKRPKADYRQ-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C8H8Cl2N2O RETENTIONTIME: 8.8 IONMODE: Negative Links: MassBank EA029464; CAS 3567-62-2; PUBCHEM CID; INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N; CHEMSPIDER 18040; Comment: PrecursorMz=216.9941, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 159.9727 999 NAME: N,N-Dimethyl-N'-phenylsulfamide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 199.0547 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=WSJBSKRPKADYRQ-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C8H12N2O2S RETENTIONTIME: 6.3 IONMODE: Negative Links: MassBank EA029651; CAS 4710-17-2; PUBCHEM CID; INCHIKEY QCDQDISRALTLNQ-UHFFFAOYSA-N; CHEMSPIDER 70809; Comment: PrecursorMz=199.0547, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 4 79.9576 17 91.043 73 155.005 999 156.0131 40 NAME: N,N-Dimethyl-N'-phenylsulfamide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 199.0547 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=WSJBSKRPKADYRQ-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C8H12N2O2S RETENTIONTIME: 6.3 IONMODE: Negative Links: MassBank EA029652; CAS 4710-17-2; PUBCHEM CID; INCHIKEY QCDQDISRALTLNQ-UHFFFAOYSA-N; CHEMSPIDER 70809; Comment: PrecursorMz=199.0547, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 199.0551 999 NAME: N,N-Dimethyl-N'-phenylsulfamide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 199.0547 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=WSJBSKRPKADYRQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C8H12N2O2S RETENTIONTIME: 6.3 IONMODE: Negative Links: MassBank EA029653; CAS 4710-17-2; PUBCHEM CID; INCHIKEY QCDQDISRALTLNQ-UHFFFAOYSA-N; CHEMSPIDER 70809; Comment: PrecursorMz=199.0547, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 155.0048 108 199.0547 999 NAME: N,N-Dimethyl-N'-phenylsulfamide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 199.0547 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=WSJBSKRPKADYRQ-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C8H12N2O2S RETENTIONTIME: 6.3 IONMODE: Negative Links: MassBank EA029654; CAS 4710-17-2; PUBCHEM CID; INCHIKEY QCDQDISRALTLNQ-UHFFFAOYSA-N; CHEMSPIDER 70809; Comment: PrecursorMz=199.0547, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 3 91.0429 555 155.0042 311 199.0553 999 NAME: N,N-Dimethyl-N'-phenylsulfamide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 199.0547 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=WSJBSKRPKADYRQ-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C8H12N2O2S RETENTIONTIME: 6.3 IONMODE: Negative Links: MassBank EA029655; CAS 4710-17-2; PUBCHEM CID; INCHIKEY QCDQDISRALTLNQ-UHFFFAOYSA-N; CHEMSPIDER 70809; Comment: PrecursorMz=199.0547, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 91.0428 999 NAME: N,N-Dimethyl-N'-phenylsulfamide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 199.0547 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=WSJBSKRPKADYRQ-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C8H12N2O2S RETENTIONTIME: 6.3 IONMODE: Negative Links: MassBank EA029656; CAS 4710-17-2; PUBCHEM CID; INCHIKEY QCDQDISRALTLNQ-UHFFFAOYSA-N; CHEMSPIDER 70809; Comment: PrecursorMz=199.0547, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 91.0427 999 NAME: N,N-Dimethyl-N'-phenylsulfamide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 199.0547 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=WSJBSKRPKADYRQ-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C8H12N2O2S RETENTIONTIME: 6.3 IONMODE: Negative Links: MassBank EA029657; CAS 4710-17-2; PUBCHEM CID; INCHIKEY QCDQDISRALTLNQ-UHFFFAOYSA-N; CHEMSPIDER 70809; Comment: PrecursorMz=199.0547, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 91.043 999 NAME: N,N-Dimethyl-N'-phenylsulfamide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 199.0547 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=WSJBSKRPKADYRQ-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C8H12N2O2S RETENTIONTIME: 6.3 IONMODE: Negative Links: MassBank EA029658; CAS 4710-17-2; PUBCHEM CID; INCHIKEY QCDQDISRALTLNQ-UHFFFAOYSA-N; CHEMSPIDER 70809; Comment: PrecursorMz=199.0547, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 199.0547 999 NAME: N,N-Dimethyl-N'-phenylsulfamide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 199.0547 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=WSJBSKRPKADYRQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C8H12N2O2S RETENTIONTIME: 6.3 IONMODE: Negative Links: MassBank EA029659; CAS 4710-17-2; PUBCHEM CID; INCHIKEY QCDQDISRALTLNQ-UHFFFAOYSA-N; CHEMSPIDER 70809; Comment: PrecursorMz=199.0547, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 199.0549 999 NAME: N,N-Dimethyl-N'-phenylsulfamide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 199.0547 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=WSJBSKRPKADYRQ-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C8H12N2O2S RETENTIONTIME: 6.3 IONMODE: Negative Links: MassBank EA029660; CAS 4710-17-2; PUBCHEM CID; INCHIKEY QCDQDISRALTLNQ-UHFFFAOYSA-N; CHEMSPIDER 70809; Comment: PrecursorMz=199.0547, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 4 79.9571 373 91.0429 636 155.0047 815 199.0549 999 NAME: N,N-Dimethyl-N'-phenylsulfamide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 199.0547 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=WSJBSKRPKADYRQ-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C8H12N2O2S RETENTIONTIME: 6.3 IONMODE: Negative Links: MassBank EA029661; CAS 4710-17-2; PUBCHEM CID; INCHIKEY QCDQDISRALTLNQ-UHFFFAOYSA-N; CHEMSPIDER 70809; Comment: PrecursorMz=199.0547, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 91.0428 999 NAME: N,N-Dimethyl-N'-phenylsulfamide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 199.0547 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=KYYIDSXMWOZKMP-UHFFFAOYNA-N COLLISIONENERGY: 75 FORMULA: C8H12N2O2S RETENTIONTIME: 6.3 IONMODE: Negative Links: MassBank EA029662; CAS 4710-17-2; PUBCHEM CID; INCHIKEY QCDQDISRALTLNQ-UHFFFAOYSA-N; CHEMSPIDER 70809; Comment: PrecursorMz=199.0547, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 91.0427 999 NAME: N,N-Dimethyl-N'-phenylsulfamide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 199.0547 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=KYYIDSXMWOZKMP-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C8H12N2O2S RETENTIONTIME: 6.3 IONMODE: Negative Links: MassBank EA029664; CAS 4710-17-2; PUBCHEM CID; INCHIKEY QCDQDISRALTLNQ-UHFFFAOYSA-N; CHEMSPIDER 70809; Comment: PrecursorMz=199.0547, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 3 91.0429 55 155.0048 999 156.0124 37 NAME: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 252.0448 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=KYYIDSXMWOZKMP-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C10H11N3O3S1 RETENTIONTIME: 4.5 IONMODE: Negative Links: MassBank EA029851; CAS 723-46-6; CHEBI 9332; KEGG C07315; PUBCHEM CID; INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N; CHEMSPIDER 5138; Comment: PrecursorMz=252.0448, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 92.0505 5 156.0127 999 NAME: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 252.0448 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=KYYIDSXMWOZKMP-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C10H11N3O3S1 RETENTIONTIME: 4.5 IONMODE: Negative Links: MassBank EA029852; CAS 723-46-6; CHEBI 9332; KEGG C07315; PUBCHEM CID; INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N; CHEMSPIDER 5138; Comment: PrecursorMz=252.0448, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 156.0125 342 252.0447 999 NAME: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 252.0448 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=KYYIDSXMWOZKMP-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C10H11N3O3S1 RETENTIONTIME: 4.5 IONMODE: Negative Links: MassBank EA029853; CAS 723-46-6; CHEBI 9332; KEGG C07315; PUBCHEM CID; INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N; CHEMSPIDER 5138; Comment: PrecursorMz=252.0448, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 156.0127 999 252.0454 56 NAME: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 252.0448 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=KYYIDSXMWOZKMP-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C10H11N3O3S1 RETENTIONTIME: 4.5 IONMODE: Negative Links: MassBank EA029854; CAS 723-46-6; CHEBI 9332; KEGG C07315; PUBCHEM CID; INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N; CHEMSPIDER 5138; Comment: PrecursorMz=252.0448, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 63.9625 59 156.0126 999 NAME: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 252.0448 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=KYYIDSXMWOZKMP-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C10H11N3O3S1 RETENTIONTIME: 4.5 IONMODE: Negative Links: MassBank EA029855; CAS 723-46-6; CHEBI 9332; KEGG C07315; PUBCHEM CID; INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N; CHEMSPIDER 5138; Comment: PrecursorMz=252.0448, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 3 63.9625 371 92.0506 258 156.0128 999 NAME: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 252.0448 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=KYYIDSXMWOZKMP-UHFFFAOYNA-N COLLISIONENERGY: 75 FORMULA: C10H11N3O3S1 RETENTIONTIME: 4.5 IONMODE: Negative Links: MassBank EA029856; CAS 723-46-6; CHEBI 9332; KEGG C07315; PUBCHEM CID; INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N; CHEMSPIDER 5138; Comment: PrecursorMz=252.0448, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 3 63.9625 999 92.0505 831 156.0121 617 NAME: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 252.0448 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=KYYIDSXMWOZKMP-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C10H11N3O3S1 RETENTIONTIME: 4.5 IONMODE: Negative Links: MassBank EA029858; CAS 723-46-6; CHEBI 9332; KEGG C07315; PUBCHEM CID; INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N; CHEMSPIDER 5138; Comment: PrecursorMz=252.0448, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 156.0122 298 252.0447 999 NAME: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 252.0448 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=KYYIDSXMWOZKMP-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C10H11N3O3S1 RETENTIONTIME: 4.5 IONMODE: Negative Links: MassBank EA029859; CAS 723-46-6; CHEBI 9332; KEGG C07315; PUBCHEM CID; INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N; CHEMSPIDER 5138; Comment: PrecursorMz=252.0448, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 156.0124 999 NAME: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 252.0448 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=KYYIDSXMWOZKMP-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C10H11N3O3S1 RETENTIONTIME: 4.5 IONMODE: Negative Links: MassBank EA029860; CAS 723-46-6; CHEBI 9332; KEGG C07315; PUBCHEM CID; INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N; CHEMSPIDER 5138; Comment: PrecursorMz=252.0448, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 1 156.0126 999 NAME: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 252.0448 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=KYYIDSXMWOZKMP-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C10H11N3O3S1 RETENTIONTIME: 4.5 IONMODE: Negative Links: MassBank EA029861; CAS 723-46-6; CHEBI 9332; KEGG C07315; PUBCHEM CID; INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N; CHEMSPIDER 5138; Comment: PrecursorMz=252.0448, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 2 63.9623 473 156.0125 999 NAME: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 252.0448 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=KYYIDSXMWOZKMP-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C10H11N3O3S1 RETENTIONTIME: 4.5 IONMODE: Negative Links: MassBank EA029864; CAS 723-46-6; CHEBI 9332; KEGG C07315; PUBCHEM CID; INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N; CHEMSPIDER 5138; Comment: PrecursorMz=252.0448, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 156.0124 999 NAME: N4-Acetylsulfamethoxazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 294.0554 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=KYYIDSXMWOZKMP-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C12H13N3O4S RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA029951; CAS 21312-10-7; KEGG C13061; PUBCHEM CID; INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N; CHEMSPIDER 58771; Comment: PrecursorMz=294.0554, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 4 92.0503 3 134.061 75 150.0558 15 198.0231 999 NAME: N4-Acetylsulfamethoxazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 294.0554 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=RVSCDWJKJDBFRS-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C12H13N3O4S RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA029952; CAS 21312-10-7; KEGG C13061; PUBCHEM CID; INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N; CHEMSPIDER 58771; Comment: PrecursorMz=294.0554, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 3 198.0232 366 205.0171 38 294.0542 999 NAME: N4-Acetylsulfamethoxazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 294.0554 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=RVSCDWJKJDBFRS-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C12H13N3O4S RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA029953; CAS 21312-10-7; KEGG C13061; PUBCHEM CID; INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N; CHEMSPIDER 58771; Comment: PrecursorMz=294.0554, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 134.0613 114 198.0228 999 NAME: N4-Acetylsulfamethoxazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 294.0554 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=RVSCDWJKJDBFRS-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C12H13N3O4S RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA029954; CAS 21312-10-7; KEGG C13061; PUBCHEM CID; INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N; CHEMSPIDER 58771; Comment: PrecursorMz=294.0554, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 3 92.0506 55 134.0611 655 198.0231 999 NAME: N4-Acetylsulfamethoxazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 294.0554 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=RVSCDWJKJDBFRS-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C12H13N3O4S RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA029955; CAS 21312-10-7; KEGG C13061; PUBCHEM CID; INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N; CHEMSPIDER 58771; Comment: PrecursorMz=294.0554, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 2 92.0507 110 134.0613 999 NAME: N4-Acetylsulfamethoxazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 294.0554 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=RVSCDWJKJDBFRS-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C12H13N3O4S RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA029956; CAS 21312-10-7; KEGG C13061; PUBCHEM CID; INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N; CHEMSPIDER 58771; Comment: PrecursorMz=294.0554, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 2 92.0506 169 134.0611 999 NAME: N4-Acetylsulfamethoxazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 294.0554 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=RVSCDWJKJDBFRS-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C12H13N3O4S RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA029957; CAS 21312-10-7; KEGG C13061; PUBCHEM CID; INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N; CHEMSPIDER 58771; Comment: PrecursorMz=294.0554, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 3 92.0508 999 134.0613 918 198.0306 392 NAME: N4-Acetylsulfamethoxazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 294.0554 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=RVSCDWJKJDBFRS-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C12H13N3O4S RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA029958; CAS 21312-10-7; KEGG C13061; PUBCHEM CID; INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N; CHEMSPIDER 58771; Comment: PrecursorMz=294.0554, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 198.0232 248 294.0551 999 NAME: N4-Acetylsulfamethoxazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 294.0554 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=RVSCDWJKJDBFRS-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C12H13N3O4S RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA029959; CAS 21312-10-7; KEGG C13061; PUBCHEM CID; INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N; CHEMSPIDER 58771; Comment: PrecursorMz=294.0554, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 4 134.0612 75 198.0231 999 205.0153 21 294.0556 87 NAME: N4-Acetylsulfamethoxazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 294.0554 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=RVSCDWJKJDBFRS-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C12H13N3O4S RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA029960; CAS 21312-10-7; KEGG C13061; PUBCHEM CID; INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N; CHEMSPIDER 58771; Comment: PrecursorMz=294.0554, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 3 134.0611 608 198.0229 999 294.0558 51 NAME: N4-Acetylsulfamethoxazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 294.0554 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=RVSCDWJKJDBFRS-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C12H13N3O4S RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA029961; CAS 21312-10-7; KEGG C13061; PUBCHEM CID; INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N; CHEMSPIDER 58771; Comment: PrecursorMz=294.0554, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 4 92.0504 118 134.061 999 150.056 64 198.0301 66 NAME: N4-Acetylsulfamethoxazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 294.0554 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=RVSCDWJKJDBFRS-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C12H13N3O4S RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA029962; CAS 21312-10-7; KEGG C13061; PUBCHEM CID; INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N; CHEMSPIDER 58771; Comment: PrecursorMz=294.0554, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 2 92.0505 226 134.061 999 NAME: Benzisothiazolone (BIT); LC-ESI-ITFT; MS2; CE PRECURSORMZ: 150.0019 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=RVSCDWJKJDBFRS-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C7H5NOS RETENTIONTIME: 5.1 IONMODE: Negative Links: MassBank EA030152; CAS 2634-33-5; PUBCHEM CID; INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N; CHEMSPIDER 16567; Comment: PrecursorMz=150.0019, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 150.0023 999 NAME: Benzisothiazolone (BIT); LC-ESI-ITFT; MS2; CE PRECURSORMZ: 150.0019 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=RVSCDWJKJDBFRS-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C7H5NOS RETENTIONTIME: 5.1 IONMODE: Negative Links: MassBank EA030153; CAS 2634-33-5; PUBCHEM CID; INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N; CHEMSPIDER 16567; Comment: PrecursorMz=150.0019, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 150.0017 999 NAME: Benzisothiazolone (BIT); LC-ESI-ITFT; MS2; CE PRECURSORMZ: 150.0019 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=RVSCDWJKJDBFRS-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C7H5NOS RETENTIONTIME: 5.1 IONMODE: Negative Links: MassBank EA030154; CAS 2634-33-5; PUBCHEM CID; INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N; CHEMSPIDER 16567; Comment: PrecursorMz=150.0019, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 1 150.0019 999 NAME: Benzisothiazolone (BIT); LC-ESI-ITFT; MS2; CE PRECURSORMZ: 150.0019 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MHGMSAFPNAKIRZ-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C7H5NOS RETENTIONTIME: 5.1 IONMODE: Negative Links: MassBank EA030158; CAS 2634-33-5; PUBCHEM CID; INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N; CHEMSPIDER 16567; Comment: PrecursorMz=150.0019, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 150.0019 999 NAME: Benzisothiazolone (BIT); LC-ESI-ITFT; MS2; CE PRECURSORMZ: 150.0019 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MHGMSAFPNAKIRZ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C7H5NOS RETENTIONTIME: 5.1 IONMODE: Negative Links: MassBank EA030159; CAS 2634-33-5; PUBCHEM CID; INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N; CHEMSPIDER 16567; Comment: PrecursorMz=150.0019, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 130.0174 225 150.0021 999 NAME: Isoproturon-monodemethyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 191.119 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MHGMSAFPNAKIRZ-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C11H16N2O RETENTIONTIME: 8.8 IONMODE: Negative Links: MassBank EA030451; CAS 34123-57-4; PUBCHEM CID; INCHIKEY DOULWWSSZVEPIN-UHFFFAOYSA-N; CHEMSPIDER 158440; Comment: PrecursorMz=191.119, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 134.0977 999 NAME: Isoproturon-monodemethyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 191.119 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MHGMSAFPNAKIRZ-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C11H16N2O RETENTIONTIME: 8.8 IONMODE: Negative Links: MassBank EA030452; CAS 34123-57-4; PUBCHEM CID; INCHIKEY DOULWWSSZVEPIN-UHFFFAOYSA-N; CHEMSPIDER 158440; Comment: PrecursorMz=191.119, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 134.0973 999 NAME: Isoproturon-monodemethyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 191.119 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MHGMSAFPNAKIRZ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C11H16N2O RETENTIONTIME: 8.8 IONMODE: Negative Links: MassBank EA030453; CAS 34123-57-4; PUBCHEM CID; INCHIKEY DOULWWSSZVEPIN-UHFFFAOYSA-N; CHEMSPIDER 158440; Comment: PrecursorMz=191.119, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 134.0975 999 NAME: Isoproturon-monodemethyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 191.119 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MHGMSAFPNAKIRZ-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C11H16N2O RETENTIONTIME: 8.8 IONMODE: Negative Links: MassBank EA030454; CAS 34123-57-4; PUBCHEM CID; INCHIKEY DOULWWSSZVEPIN-UHFFFAOYSA-N; CHEMSPIDER 158440; Comment: PrecursorMz=191.119, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 1 134.0979 999 NAME: Isoproturon-monodemethyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 191.119 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MHGMSAFPNAKIRZ-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C11H16N2O RETENTIONTIME: 8.8 IONMODE: Negative Links: MassBank EA030455; CAS 34123-57-4; PUBCHEM CID; INCHIKEY DOULWWSSZVEPIN-UHFFFAOYSA-N; CHEMSPIDER 158440; Comment: PrecursorMz=191.119, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 134.0977 999 NAME: Isoproturon-monodemethyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 191.119 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MHGMSAFPNAKIRZ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C11H16N2O RETENTIONTIME: 8.8 IONMODE: Negative Links: MassBank EA030459; CAS 34123-57-4; PUBCHEM CID; INCHIKEY DOULWWSSZVEPIN-UHFFFAOYSA-N; CHEMSPIDER 158440; Comment: PrecursorMz=191.119, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 134.0977 999 NAME: Isoproturon-monodemethyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 191.119 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MHGMSAFPNAKIRZ-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C11H16N2O RETENTIONTIME: 8.8 IONMODE: Negative Links: MassBank EA030460; CAS 34123-57-4; PUBCHEM CID; INCHIKEY DOULWWSSZVEPIN-UHFFFAOYSA-N; CHEMSPIDER 158440; Comment: PrecursorMz=191.119, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 1 134.098 999 NAME: Isoproturon-monodemethyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 191.119 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MHGMSAFPNAKIRZ-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C11H16N2O RETENTIONTIME: 8.8 IONMODE: Negative Links: MassBank EA030464; CAS 34123-57-4; PUBCHEM CID; INCHIKEY DOULWWSSZVEPIN-UHFFFAOYSA-N; CHEMSPIDER 158440; Comment: PrecursorMz=191.119, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 134.0977 999 NAME: Mecoprop; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 213.0324 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)Cl)OC(C)C(=O)O INCHI: InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13) INCHIKEY: InChIKey=MHGMSAFPNAKIRZ-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C10H11ClO3 RETENTIONTIME: 10.8 IONMODE: Negative Links: MassBank EA030851; CAS 93-65-2; PUBCHEM CID; INCHIKEY WNTGYJSOUMFZEP-UHFFFAOYSA-N; CHEMSPIDER 6886; Comment: PrecursorMz=213.0324, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 4 71.0139 42 141.0115 999 169.0429 28 213.0315 1 NAME: Mecoprop; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 213.0324 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)Cl)OC(C)C(=O)O INCHI: InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13) INCHIKEY: InChIKey=MHGMSAFPNAKIRZ-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C10H11ClO3 RETENTIONTIME: 10.8 IONMODE: Negative Links: MassBank EA030852; CAS 93-65-2; PUBCHEM CID; INCHIKEY WNTGYJSOUMFZEP-UHFFFAOYSA-N; CHEMSPIDER 6886; Comment: PrecursorMz=213.0324, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 4 71.0138 54 141.0113 999 169.0427 4 213.0325 549 NAME: Mecoprop; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 213.0324 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)Cl)OC(C)C(=O)O INCHI: InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13) INCHIKEY: InChIKey=MHGMSAFPNAKIRZ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C10H11ClO3 RETENTIONTIME: 10.8 IONMODE: Negative Links: MassBank EA030853; CAS 93-65-2; PUBCHEM CID; INCHIKEY WNTGYJSOUMFZEP-UHFFFAOYSA-N; CHEMSPIDER 6886; Comment: PrecursorMz=213.0324, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 4 71.0138 20 141.0114 999 169.0426 3 213.0319 21 NAME: Mecoprop; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 213.0324 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)Cl)OC(C)C(=O)O INCHI: InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13) INCHIKEY: InChIKey=MHGMSAFPNAKIRZ-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C10H11ClO3 RETENTIONTIME: 10.8 IONMODE: Negative Links: MassBank EA030854; CAS 93-65-2; PUBCHEM CID; INCHIKEY WNTGYJSOUMFZEP-UHFFFAOYSA-N; CHEMSPIDER 6886; Comment: PrecursorMz=213.0324, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 71.0137 13 141.0113 999 NAME: Mecoprop; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 213.0324 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)Cl)OC(C)C(=O)O INCHI: InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13) INCHIKEY: InChIKey=XZWYZXLIPXDOLR-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C10H11ClO3 RETENTIONTIME: 10.8 IONMODE: Negative Links: MassBank EA030855; CAS 93-65-2; PUBCHEM CID; INCHIKEY WNTGYJSOUMFZEP-UHFFFAOYSA-N; CHEMSPIDER 6886; Comment: PrecursorMz=213.0324, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 2 71.0139 7 141.0114 999 NAME: Mecoprop; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 213.0324 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)Cl)OC(C)C(=O)O INCHI: InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13) INCHIKEY: InChIKey=XZWYZXLIPXDOLR-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C10H11ClO3 RETENTIONTIME: 10.8 IONMODE: Negative Links: MassBank EA030856; CAS 93-65-2; PUBCHEM CID; INCHIKEY WNTGYJSOUMFZEP-UHFFFAOYSA-N; CHEMSPIDER 6886; Comment: PrecursorMz=213.0324, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 4 71.0138 8 105.0347 10 121.0293 19 141.0111 999 NAME: Mecoprop; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 213.0324 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)Cl)OC(C)C(=O)O INCHI: InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13) INCHIKEY: InChIKey=XZWYZXLIPXDOLR-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C10H11ClO3 RETENTIONTIME: 10.8 IONMODE: Negative Links: MassBank EA030857; CAS 93-65-2; PUBCHEM CID; INCHIKEY WNTGYJSOUMFZEP-UHFFFAOYSA-N; CHEMSPIDER 6886; Comment: PrecursorMz=213.0324, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 3 105.0346 38 121.0297 53 141.0111 999 NAME: Mecoprop; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 213.0324 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)Cl)OC(C)C(=O)O INCHI: InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13) INCHIKEY: InChIKey=XZWYZXLIPXDOLR-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C10H11ClO3 RETENTIONTIME: 10.8 IONMODE: Negative Links: MassBank EA030858; CAS 93-65-2; PUBCHEM CID; INCHIKEY WNTGYJSOUMFZEP-UHFFFAOYSA-N; CHEMSPIDER 6886; Comment: PrecursorMz=213.0324, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 4 71.0138 40 141.0113 999 169.0423 7 213.0324 532 NAME: Mecoprop; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 213.0324 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)Cl)OC(C)C(=O)O INCHI: InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13) INCHIKEY: InChIKey=XZWYZXLIPXDOLR-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C10H11ClO3 RETENTIONTIME: 10.8 IONMODE: Negative Links: MassBank EA030859; CAS 93-65-2; PUBCHEM CID; INCHIKEY WNTGYJSOUMFZEP-UHFFFAOYSA-N; CHEMSPIDER 6886; Comment: PrecursorMz=213.0324, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 3 71.0138 17 141.0113 999 213.0325 10 NAME: Mecoprop; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 213.0324 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)Cl)OC(C)C(=O)O INCHI: InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13) INCHIKEY: InChIKey=XZWYZXLIPXDOLR-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C10H11ClO3 RETENTIONTIME: 10.8 IONMODE: Negative Links: MassBank EA030860; CAS 93-65-2; PUBCHEM CID; INCHIKEY WNTGYJSOUMFZEP-UHFFFAOYSA-N; CHEMSPIDER 6886; Comment: PrecursorMz=213.0324, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 71.0137 7 141.0112 999 NAME: Mecoprop; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 213.0324 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)Cl)OC(C)C(=O)O INCHI: InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13) INCHIKEY: InChIKey=XZWYZXLIPXDOLR-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C10H11ClO3 RETENTIONTIME: 10.8 IONMODE: Negative Links: MassBank EA030861; CAS 93-65-2; PUBCHEM CID; INCHIKEY WNTGYJSOUMFZEP-UHFFFAOYSA-N; CHEMSPIDER 6886; Comment: PrecursorMz=213.0324, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 3 71.0136 3 121.0293 2 141.0112 999 NAME: Mecoprop; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 213.0324 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)Cl)OC(C)C(=O)O INCHI: InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13) INCHIKEY: InChIKey=XZWYZXLIPXDOLR-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C10H11ClO3 RETENTIONTIME: 10.8 IONMODE: Negative Links: MassBank EA030862; CAS 93-65-2; PUBCHEM CID; INCHIKEY WNTGYJSOUMFZEP-UHFFFAOYSA-N; CHEMSPIDER 6886; Comment: PrecursorMz=213.0324, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 3 105.0345 5 121.0293 13 141.0113 999 NAME: Mecoprop; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 213.0324 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)Cl)OC(C)C(=O)O INCHI: InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13) INCHIKEY: InChIKey=XZWYZXLIPXDOLR-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C10H11ClO3 RETENTIONTIME: 10.8 IONMODE: Negative Links: MassBank EA030863; CAS 93-65-2; PUBCHEM CID; INCHIKEY WNTGYJSOUMFZEP-UHFFFAOYSA-N; CHEMSPIDER 6886; Comment: PrecursorMz=213.0324, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 3 105.0344 12 121.0298 21 141.0111 999 NAME: Mecoprop; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 213.0324 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)Cl)OC(C)C(=O)O INCHI: InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13) INCHIKEY: InChIKey=XZWYZXLIPXDOLR-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C10H11ClO3 RETENTIONTIME: 10.8 IONMODE: Negative Links: MassBank EA030864; CAS 93-65-2; PUBCHEM CID; INCHIKEY WNTGYJSOUMFZEP-UHFFFAOYSA-N; CHEMSPIDER 6886; Comment: PrecursorMz=213.0324, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 4 71.0138 39 141.0114 999 169.0423 15 213.032 1 NAME: 3-Phenoxybenzoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 213.0557 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=XZWYZXLIPXDOLR-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C13H10O3 RETENTIONTIME: 11.1 IONMODE: Negative Links: MassBank EA032651; CAS 3739-38-6; PUBCHEM CID; INCHIKEY NXTDJHZGHOFSQG-UHFFFAOYSA-N; CHEMSPIDER 18409; Comment: PrecursorMz=213.0557, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 4 93.0345 66 167.0502 5 169.0661 999 213.0554 3 NAME: 3-Phenoxybenzoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 213.0557 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=XZWYZXLIPXDOLR-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C13H10O3 RETENTIONTIME: 11.1 IONMODE: Negative Links: MassBank EA032652; CAS 3739-38-6; PUBCHEM CID; INCHIKEY NXTDJHZGHOFSQG-UHFFFAOYSA-N; CHEMSPIDER 18409; Comment: PrecursorMz=213.0557, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 3 93.0343 29 169.066 133 213.0557 999 NAME: 3-Phenoxybenzoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 213.0557 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=XZWYZXLIPXDOLR-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C13H10O3 RETENTIONTIME: 11.1 IONMODE: Negative Links: MassBank EA032653; CAS 3739-38-6; PUBCHEM CID; INCHIKEY NXTDJHZGHOFSQG-UHFFFAOYSA-N; CHEMSPIDER 18409; Comment: PrecursorMz=213.0557, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 3 93.0345 587 169.0659 999 213.0557 553 NAME: 3-Phenoxybenzoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 213.0557 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=XZWYZXLIPXDOLR-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C13H10O3 RETENTIONTIME: 11.1 IONMODE: Negative Links: MassBank EA032654; CAS 3739-38-6; PUBCHEM CID; INCHIKEY NXTDJHZGHOFSQG-UHFFFAOYSA-N; CHEMSPIDER 18409; Comment: PrecursorMz=213.0557, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 3 93.0345 999 169.0658 139 213.056 16 NAME: 3-Phenoxybenzoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 213.0557 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=DHSUYTOATWAVLW-WFVMDLQDSA-N COLLISIONENERGY: 60 FORMULA: C13H10O3 RETENTIONTIME: 11.1 IONMODE: Negative Links: MassBank EA032655; CAS 3739-38-6; PUBCHEM CID; INCHIKEY NXTDJHZGHOFSQG-UHFFFAOYSA-N; CHEMSPIDER 18409; Comment: PrecursorMz=213.0557, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 93.0346 999 NAME: 3-Phenoxybenzoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 213.0557 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=DHSUYTOATWAVLW-WFVMDLQDSA-N COLLISIONENERGY: 75 FORMULA: C13H10O3 RETENTIONTIME: 11.1 IONMODE: Negative Links: MassBank EA032656; CAS 3739-38-6; PUBCHEM CID; INCHIKEY NXTDJHZGHOFSQG-UHFFFAOYSA-N; CHEMSPIDER 18409; Comment: PrecursorMz=213.0557, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 93.0345 999 NAME: 3-Phenoxybenzoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 213.0557 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=DHSUYTOATWAVLW-WFVMDLQDSA-N COLLISIONENERGY: 90 FORMULA: C13H10O3 RETENTIONTIME: 11.1 IONMODE: Negative Links: MassBank EA032657; CAS 3739-38-6; PUBCHEM CID; INCHIKEY NXTDJHZGHOFSQG-UHFFFAOYSA-N; CHEMSPIDER 18409; Comment: PrecursorMz=213.0557, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 93.0345 999 NAME: 3-Phenoxybenzoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 213.0557 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=DHSUYTOATWAVLW-WFVMDLQDSA-N COLLISIONENERGY: 15 FORMULA: C13H10O3 RETENTIONTIME: 11.1 IONMODE: Negative Links: MassBank EA032658; CAS 3739-38-6; PUBCHEM CID; INCHIKEY NXTDJHZGHOFSQG-UHFFFAOYSA-N; CHEMSPIDER 18409; Comment: PrecursorMz=213.0557, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 3 93.0342 22 169.0658 107 213.0556 999 NAME: 3-Phenoxybenzoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 213.0557 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=DHSUYTOATWAVLW-WFVMDLQDSA-N COLLISIONENERGY: 30 FORMULA: C13H10O3 RETENTIONTIME: 11.1 IONMODE: Negative Links: MassBank EA032659; CAS 3739-38-6; PUBCHEM CID; INCHIKEY NXTDJHZGHOFSQG-UHFFFAOYSA-N; CHEMSPIDER 18409; Comment: PrecursorMz=213.0557, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 3 93.0344 590 169.0657 999 213.0553 522 NAME: 3-Phenoxybenzoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 213.0557 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=DHSUYTOATWAVLW-WFVMDLQDSA-N COLLISIONENERGY: 45 FORMULA: C13H10O3 RETENTIONTIME: 11.1 IONMODE: Negative Links: MassBank EA032660; CAS 3739-38-6; PUBCHEM CID; INCHIKEY NXTDJHZGHOFSQG-UHFFFAOYSA-N; CHEMSPIDER 18409; Comment: PrecursorMz=213.0557, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 3 93.0345 999 169.0658 138 213.0554 16 NAME: 3-Phenoxybenzoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 213.0557 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=DHSUYTOATWAVLW-WFVMDLQDSA-N COLLISIONENERGY: 60 FORMULA: C13H10O3 RETENTIONTIME: 11.1 IONMODE: Negative Links: MassBank EA032661; CAS 3739-38-6; PUBCHEM CID; INCHIKEY NXTDJHZGHOFSQG-UHFFFAOYSA-N; CHEMSPIDER 18409; Comment: PrecursorMz=213.0557, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 93.0345 999 NAME: 3-Phenoxybenzoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 213.0557 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=DHSUYTOATWAVLW-WFVMDLQDSA-N COLLISIONENERGY: 75 FORMULA: C13H10O3 RETENTIONTIME: 11.1 IONMODE: Negative Links: MassBank EA032662; CAS 3739-38-6; PUBCHEM CID; INCHIKEY NXTDJHZGHOFSQG-UHFFFAOYSA-N; CHEMSPIDER 18409; Comment: PrecursorMz=213.0557, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 93.0345 999 NAME: 3-Phenoxybenzoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 213.0557 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=DHSUYTOATWAVLW-WFVMDLQDSA-N COLLISIONENERGY: 90 FORMULA: C13H10O3 RETENTIONTIME: 11.1 IONMODE: Negative Links: MassBank EA032663; CAS 3739-38-6; PUBCHEM CID; INCHIKEY NXTDJHZGHOFSQG-UHFFFAOYSA-N; CHEMSPIDER 18409; Comment: PrecursorMz=213.0557, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 93.0345 999 NAME: 3-Phenoxybenzoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 213.0557 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=DHSUYTOATWAVLW-WFVMDLQDSA-N COLLISIONENERGY: 35 FORMULA: C13H10O3 RETENTIONTIME: 11.1 IONMODE: Negative Links: MassBank EA032664; CAS 3739-38-6; PUBCHEM CID; INCHIKEY NXTDJHZGHOFSQG-UHFFFAOYSA-N; CHEMSPIDER 18409; Comment: PrecursorMz=213.0557, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 3 93.0344 37 167.0495 2 169.066 999 NAME: Fluconazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 305.0968 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: 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=DHSUYTOATWAVLW-WFVMDLQDSA-N COLLISIONENERGY: 35 FORMULA: C13H12F2N6O RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA032851; CAS 86386-73-4; CHEBI 46081; KEGG D00322; PUBCHEM CID; INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N; CHEMSPIDER 3248; Comment: PrecursorMz=305.0968, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 3 108.0204 1 191.069 999 222.0485 3 NAME: Fluconazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 305.0968 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: 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=DHSUYTOATWAVLW-WFVMDLQDSA-N COLLISIONENERGY: 15 FORMULA: C13H12F2N6O RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA032852; CAS 86386-73-4; CHEBI 46081; KEGG D00322; PUBCHEM CID; INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N; CHEMSPIDER 3248; Comment: PrecursorMz=305.0968, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 6 68.0255 38 108.0205 6 122.0365 5 191.0689 999 222.0482 8 305.0971 52 NAME: Fluconazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 305.0968 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: 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=DHSUYTOATWAVLW-WFVMDLQDSA-N COLLISIONENERGY: 30 FORMULA: C13H12F2N6O RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA032853; CAS 86386-73-4; CHEBI 46081; KEGG D00322; PUBCHEM CID; INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N; CHEMSPIDER 3248; Comment: PrecursorMz=305.0968, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 7 68.0254 84 108.0202 7 122.0361 20 149.059 3 191.0688 999 202.0429 3 222.048 11 NAME: Fluconazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 305.0968 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: 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=DHSUYTOATWAVLW-WFVMDLQDSA-N COLLISIONENERGY: 45 FORMULA: C13H12F2N6O RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA032854; CAS 86386-73-4; CHEBI 46081; KEGG D00322; PUBCHEM CID; INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N; CHEMSPIDER 3248; Comment: PrecursorMz=305.0968, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 8 67.0301 10 68.0255 870 94.0412 41 108.0204 87 122.0362 122 191.069 999 202.0427 13 222.0494 13 NAME: Fluconazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 305.0968 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: 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=UGJMXCAKCUNAIE-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C13H12F2N6O RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA032855; CAS 86386-73-4; CHEBI 46081; KEGG D00322; PUBCHEM CID; INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N; CHEMSPIDER 3248; Comment: PrecursorMz=305.0968, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 5 68.0255 999 94.0411 47 108.0204 60 122.0361 42 191.0687 123 NAME: Fluconazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 305.0968 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: 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=UGJMXCAKCUNAIE-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C13H12F2N6O RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA032856; CAS 86386-73-4; CHEBI 46081; KEGG D00322; PUBCHEM CID; INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N; CHEMSPIDER 3248; Comment: PrecursorMz=305.0968, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 6 68.0255 999 93.0144 27 94.0411 37 108.0204 41 113.0211 16 122.0361 11 NAME: Fluconazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 305.0968 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: 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=UGJMXCAKCUNAIE-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C13H12F2N6O RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA032857; CAS 86386-73-4; CHEBI 46081; KEGG D00322; PUBCHEM CID; INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N; CHEMSPIDER 3248; Comment: PrecursorMz=305.0968, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 3 68.0255 999 93.0145 81 94.0413 29 NAME: Fluconazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 305.0968 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: 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=UGJMXCAKCUNAIE-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C13H12F2N6O RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA032858; CAS 86386-73-4; CHEBI 46081; KEGG D00322; PUBCHEM CID; INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N; CHEMSPIDER 3248; Comment: PrecursorMz=305.0968, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 7 68.0255 30 94.0409 2 108.0204 3 122.0362 6 191.069 999 222.048 7 305.0968 46 NAME: Fluconazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 305.0968 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: 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=UGJMXCAKCUNAIE-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C13H12F2N6O RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA032859; CAS 86386-73-4; CHEBI 46081; KEGG D00322; PUBCHEM CID; INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N; CHEMSPIDER 3248; Comment: PrecursorMz=305.0968, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 5 68.0255 68 108.0203 7 122.0361 14 191.069 999 222.0487 11 NAME: Fluconazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 305.0968 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: 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=UGJMXCAKCUNAIE-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C13H12F2N6O RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA032860; CAS 86386-73-4; CHEBI 46081; KEGG D00322; PUBCHEM CID; INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N; CHEMSPIDER 3248; Comment: PrecursorMz=305.0968, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 8 67.0304 7 68.0255 798 94.0409 22 108.0203 47 122.036 83 191.0688 999 202.0422 12 222.0487 9 NAME: Fluconazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 305.0968 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: 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=UGJMXCAKCUNAIE-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C13H12F2N6O RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA032861; CAS 86386-73-4; CHEBI 46081; KEGG D00322; PUBCHEM CID; INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N; CHEMSPIDER 3248; Comment: PrecursorMz=305.0968, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 8 67.0304 6 68.0255 999 93.0149 8 94.0411 26 108.0202 33 113.021 8 122.0359 19 191.0686 99 NAME: Fluconazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 305.0968 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: 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=UGJMXCAKCUNAIE-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C13H12F2N6O RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA032862; CAS 86386-73-4; CHEBI 46081; KEGG D00322; PUBCHEM CID; INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N; CHEMSPIDER 3248; Comment: PrecursorMz=305.0968, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 5 68.0255 999 93.0144 26 94.041 33 108.02 25 113.0207 11 NAME: Fluconazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 305.0968 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: 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=UGJMXCAKCUNAIE-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C13H12F2N6O RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA032863; CAS 86386-73-4; CHEBI 46081; KEGG D00322; PUBCHEM CID; INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N; CHEMSPIDER 3248; Comment: PrecursorMz=305.0968, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 3 68.0255 999 93.0146 28 305.0961 15 NAME: Fluconazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 305.0968 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: 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=UGJMXCAKCUNAIE-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C13H12F2N6O RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA032864; CAS 86386-73-4; CHEBI 46081; KEGG D00322; PUBCHEM CID; INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N; CHEMSPIDER 3248; Comment: PrecursorMz=305.0968, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 191.0689 999 222.0488 1 NAME: Fenofibric acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 317.0586 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=UGJMXCAKCUNAIE-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C17H15ClO4 RETENTIONTIME: 12.7 IONMODE: Negative Links: MassBank EA033751; CAS 42017-89-0; PUBCHEM CID; INCHIKEY MQOBSOSZFYZQOK-UHFFFAOYSA-N; CHEMSPIDER 58457; Comment: PrecursorMz=317.0586, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 231.022 999 NAME: Fenofibric acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 317.0586 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=UGJMXCAKCUNAIE-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C17H15ClO4 RETENTIONTIME: 12.7 IONMODE: Negative Links: MassBank EA033752; CAS 42017-89-0; PUBCHEM CID; INCHIKEY MQOBSOSZFYZQOK-UHFFFAOYSA-N; CHEMSPIDER 58457; Comment: PrecursorMz=317.0586, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 231.0215 999 NAME: Fenofibric acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 317.0586 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=UGJMXCAKCUNAIE-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C17H15ClO4 RETENTIONTIME: 12.7 IONMODE: Negative Links: MassBank EA033753; CAS 42017-89-0; PUBCHEM CID; INCHIKEY MQOBSOSZFYZQOK-UHFFFAOYSA-N; CHEMSPIDER 58457; Comment: PrecursorMz=317.0586, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 231.0219 999 NAME: Fenofibric acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 317.0586 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=UGJMXCAKCUNAIE-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C17H15ClO4 RETENTIONTIME: 12.7 IONMODE: Negative Links: MassBank EA033754; CAS 42017-89-0; PUBCHEM CID; INCHIKEY MQOBSOSZFYZQOK-UHFFFAOYSA-N; CHEMSPIDER 58457; Comment: PrecursorMz=317.0586, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 1 231.0216 999 NAME: Fenofibric acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 317.0586 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=HPHUVLMMVZITSG-ZCFIWIBFSA-N COLLISIONENERGY: 60 FORMULA: C17H15ClO4 RETENTIONTIME: 12.7 IONMODE: Negative Links: MassBank EA033755; CAS 42017-89-0; PUBCHEM CID; INCHIKEY MQOBSOSZFYZQOK-UHFFFAOYSA-N; CHEMSPIDER 58457; Comment: PrecursorMz=317.0586, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 231.0213 999 NAME: Fenofibric acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 317.0586 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=HPHUVLMMVZITSG-ZCFIWIBFSA-N COLLISIONENERGY: 75 FORMULA: C17H15ClO4 RETENTIONTIME: 12.7 IONMODE: Negative Links: MassBank EA033756; CAS 42017-89-0; PUBCHEM CID; INCHIKEY MQOBSOSZFYZQOK-UHFFFAOYSA-N; CHEMSPIDER 58457; Comment: PrecursorMz=317.0586, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 231.0225 999 NAME: Fenofibric acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 317.0586 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=HPHUVLMMVZITSG-ZCFIWIBFSA-N COLLISIONENERGY: 15 FORMULA: C17H15ClO4 RETENTIONTIME: 12.7 IONMODE: Negative Links: MassBank EA033758; CAS 42017-89-0; PUBCHEM CID; INCHIKEY MQOBSOSZFYZQOK-UHFFFAOYSA-N; CHEMSPIDER 58457; Comment: PrecursorMz=317.0586, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 231.0217 999 NAME: Fenofibric acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 317.0586 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=HPHUVLMMVZITSG-ZCFIWIBFSA-N COLLISIONENERGY: 30 FORMULA: C17H15ClO4 RETENTIONTIME: 12.7 IONMODE: Negative Links: MassBank EA033759; CAS 42017-89-0; PUBCHEM CID; INCHIKEY MQOBSOSZFYZQOK-UHFFFAOYSA-N; CHEMSPIDER 58457; Comment: PrecursorMz=317.0586, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 231.0215 999 NAME: Fenofibric acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 317.0586 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=HPHUVLMMVZITSG-ZCFIWIBFSA-N COLLISIONENERGY: 45 FORMULA: C17H15ClO4 RETENTIONTIME: 12.7 IONMODE: Negative Links: MassBank EA033760; CAS 42017-89-0; PUBCHEM CID; INCHIKEY MQOBSOSZFYZQOK-UHFFFAOYSA-N; CHEMSPIDER 58457; Comment: PrecursorMz=317.0586, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 1 231.0215 999 NAME: Fenofibric acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 317.0586 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=HPHUVLMMVZITSG-ZCFIWIBFSA-N COLLISIONENERGY: 60 FORMULA: C17H15ClO4 RETENTIONTIME: 12.7 IONMODE: Negative Links: MassBank EA033761; CAS 42017-89-0; PUBCHEM CID; INCHIKEY MQOBSOSZFYZQOK-UHFFFAOYSA-N; CHEMSPIDER 58457; Comment: PrecursorMz=317.0586, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 231.0214 999 NAME: Fenofibric acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 317.0586 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=HPHUVLMMVZITSG-ZCFIWIBFSA-N COLLISIONENERGY: 75 FORMULA: C17H15ClO4 RETENTIONTIME: 12.7 IONMODE: Negative Links: MassBank EA033762; CAS 42017-89-0; PUBCHEM CID; INCHIKEY MQOBSOSZFYZQOK-UHFFFAOYSA-N; CHEMSPIDER 58457; Comment: PrecursorMz=317.0586, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 231.021 999 NAME: Fenofibric acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 317.0586 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=HPHUVLMMVZITSG-ZCFIWIBFSA-N COLLISIONENERGY: 90 FORMULA: C17H15ClO4 RETENTIONTIME: 12.7 IONMODE: Negative Links: MassBank EA033763; CAS 42017-89-0; PUBCHEM CID; INCHIKEY MQOBSOSZFYZQOK-UHFFFAOYSA-N; CHEMSPIDER 58457; Comment: PrecursorMz=317.0586, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 231.022 999 NAME: N,N-Dimethyl-N'-p-tolylsulphamide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 213.0703 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: 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=HPHUVLMMVZITSG-ZCFIWIBFSA-N COLLISIONENERGY: 35 FORMULA: C9H14N2O2S RETENTIONTIME: 7.5 IONMODE: Negative Links: MassBank EA034051; CAS 66840-71-9; PUBCHEM CID; INCHIKEY UDCDOJQOXWCCSD-UHFFFAOYSA-N; CHEMSPIDER 645289; Comment: PrecursorMz=213.0703, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 169.0207 999 NAME: N,N-Dimethyl-N'-p-tolylsulphamide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 213.0703 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: 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=HPHUVLMMVZITSG-ZCFIWIBFSA-N COLLISIONENERGY: 15 FORMULA: C9H14N2O2S RETENTIONTIME: 7.5 IONMODE: Negative Links: MassBank EA034052; CAS 66840-71-9; PUBCHEM CID; INCHIKEY UDCDOJQOXWCCSD-UHFFFAOYSA-N; CHEMSPIDER 645289; Comment: PrecursorMz=213.0703, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 213.0709 999 NAME: N,N-Dimethyl-N'-p-tolylsulphamide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 213.0703 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: 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=HPHUVLMMVZITSG-ZCFIWIBFSA-N COLLISIONENERGY: 30 FORMULA: C9H14N2O2S RETENTIONTIME: 7.5 IONMODE: Negative Links: MassBank EA034053; CAS 66840-71-9; PUBCHEM CID; INCHIKEY UDCDOJQOXWCCSD-UHFFFAOYSA-N; CHEMSPIDER 645289; Comment: PrecursorMz=213.0703, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 213.0708 999 NAME: N,N-Dimethyl-N'-p-tolylsulphamide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 213.0703 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: 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=HPHUVLMMVZITSG-ZCFIWIBFSA-N COLLISIONENERGY: 15 FORMULA: C9H14N2O2S RETENTIONTIME: 7.5 IONMODE: Negative Links: MassBank EA034058; CAS 66840-71-9; PUBCHEM CID; INCHIKEY UDCDOJQOXWCCSD-UHFFFAOYSA-N; CHEMSPIDER 645289; Comment: PrecursorMz=213.0703, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 213.0706 999 NAME: N,N-Dimethyl-N'-p-tolylsulphamide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 213.0703 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: 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=HPHUVLMMVZITSG-ZCFIWIBFSA-N COLLISIONENERGY: 30 FORMULA: C9H14N2O2S RETENTIONTIME: 7.5 IONMODE: Negative Links: MassBank EA034059; CAS 66840-71-9; PUBCHEM CID; INCHIKEY UDCDOJQOXWCCSD-UHFFFAOYSA-N; CHEMSPIDER 645289; Comment: PrecursorMz=213.0703, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 213.0706 999 NAME: N,N-Dimethyl-N'-p-tolylsulphamide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 213.0703 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: 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=HPHUVLMMVZITSG-ZCFIWIBFSA-N COLLISIONENERGY: 35 FORMULA: C9H14N2O2S RETENTIONTIME: 7.5 IONMODE: Negative Links: MassBank EA034064; CAS 66840-71-9; PUBCHEM CID; INCHIKEY UDCDOJQOXWCCSD-UHFFFAOYSA-N; CHEMSPIDER 645289; Comment: PrecursorMz=213.0703, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 169.0206 999 NAME: Terbutylazine-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 210.136 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=GHASVSINZRGABV-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C9H17N5O RETENTIONTIME: 5.4 IONMODE: Negative Links: MassBank EA034751; CAS 66753-07-9; PUBCHEM CID; INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N; CHEMSPIDER 4324299; Comment: PrecursorMz=210.136, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 8 69.0459 19 81.046 6 97.0773 377 111.0678 57 139.099 68 154.0737 999 182.1047 50 210.1361 238 NAME: Terbutylazine-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 210.136 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=GHASVSINZRGABV-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C9H17N5O RETENTIONTIME: 5.4 IONMODE: Negative Links: MassBank EA034752; CAS 66753-07-9; PUBCHEM CID; INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N; CHEMSPIDER 4324299; Comment: PrecursorMz=210.136, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 154.0744 24 210.1361 999 NAME: Terbutylazine-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 210.136 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=GHASVSINZRGABV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C9H17N5O RETENTIONTIME: 5.4 IONMODE: Negative Links: MassBank EA034753; CAS 66753-07-9; PUBCHEM CID; INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N; CHEMSPIDER 4324299; Comment: PrecursorMz=210.136, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 3 97.0773 30 154.0732 58 210.1361 999 NAME: Terbutylazine-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 210.136 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=GHASVSINZRGABV-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C9H17N5O RETENTIONTIME: 5.4 IONMODE: Negative Links: MassBank EA034754; CAS 66753-07-9; PUBCHEM CID; INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N; CHEMSPIDER 4324299; Comment: PrecursorMz=210.136, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 5 69.046 66 97.0772 572 139.099 91 154.0734 547 210.136 999 NAME: Terbutylazine-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 210.136 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=GHASVSINZRGABV-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C9H17N5O RETENTIONTIME: 5.4 IONMODE: Negative Links: MassBank EA034755; CAS 66753-07-9; PUBCHEM CID; INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N; CHEMSPIDER 4324299; Comment: PrecursorMz=210.136, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 3 69.0458 163 97.0772 999 154.0735 380 NAME: Terbutylazine-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 210.136 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=GHASVSINZRGABV-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C9H17N5O RETENTIONTIME: 5.4 IONMODE: Negative Links: MassBank EA034756; CAS 66753-07-9; PUBCHEM CID; INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N; CHEMSPIDER 4324299; Comment: PrecursorMz=210.136, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 3 69.0458 101 97.0772 999 154.0742 109 NAME: Terbutylazine-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 210.136 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=GHASVSINZRGABV-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C9H17N5O RETENTIONTIME: 5.4 IONMODE: Negative Links: MassBank EA034757; CAS 66753-07-9; PUBCHEM CID; INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N; CHEMSPIDER 4324299; Comment: PrecursorMz=210.136, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 97.0772 999 NAME: Terbutylazine-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 210.136 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=GHASVSINZRGABV-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C9H17N5O RETENTIONTIME: 5.4 IONMODE: Negative Links: MassBank EA034758; CAS 66753-07-9; PUBCHEM CID; INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N; CHEMSPIDER 4324299; Comment: PrecursorMz=210.136, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 154.0736 16 210.136 999 NAME: Terbutylazine-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 210.136 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=GHASVSINZRGABV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C9H17N5O RETENTIONTIME: 5.4 IONMODE: Negative Links: MassBank EA034759; CAS 66753-07-9; PUBCHEM CID; INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N; CHEMSPIDER 4324299; Comment: PrecursorMz=210.136, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 4 97.0771 33 154.0733 71 182.1053 8 210.136 999 NAME: Terbutylazine-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 210.136 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=GHASVSINZRGABV-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C9H17N5O RETENTIONTIME: 5.4 IONMODE: Negative Links: MassBank EA034760; CAS 66753-07-9; PUBCHEM CID; INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N; CHEMSPIDER 4324299; Comment: PrecursorMz=210.136, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 6 97.0772 484 111.0677 44 139.0989 44 154.0734 603 182.1047 58 210.1359 999 NAME: Terbutylazine-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 210.136 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=GHASVSINZRGABV-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C9H17N5O RETENTIONTIME: 5.4 IONMODE: Negative Links: MassBank EA034761; CAS 66753-07-9; PUBCHEM CID; INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N; CHEMSPIDER 4324299; Comment: PrecursorMz=210.136, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 5 69.0459 108 97.0771 999 111.0675 95 154.0732 455 210.1363 205 NAME: Terbutylazine-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 210.136 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=GHASVSINZRGABV-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C9H17N5O RETENTIONTIME: 5.4 IONMODE: Negative Links: MassBank EA034762; CAS 66753-07-9; PUBCHEM CID; INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N; CHEMSPIDER 4324299; Comment: PrecursorMz=210.136, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 5 69.0457 165 81.0458 53 97.0771 999 111.0677 107 154.0739 196 NAME: Terbutylazine-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 210.136 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=GHASVSINZRGABV-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C9H17N5O RETENTIONTIME: 5.4 IONMODE: Negative Links: MassBank EA034763; CAS 66753-07-9; PUBCHEM CID; INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N; CHEMSPIDER 4324299; Comment: PrecursorMz=210.136, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 3 69.0458 149 81.0459 282 97.0771 999 NAME: Metolachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 328.1224 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=GHASVSINZRGABV-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C15H23N1O5S1 RETENTIONTIME: 7.8 IONMODE: Negative Links: MassBank EA050251; CAS 171118-09-5; PUBCHEM CID; INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N; CHEMSPIDER 4932269; Comment: PrecursorMz=328.1224, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 15 118.9684 82 119.9763 180 120.9603 999 135.0817 88 158.0976 6 174.129 41 177.0104 21 192.034 444 206.1552 12 232.1351 16 238.0551 16 248.1658 17 256.0655 102 264.1609 22 296.0964 196 NAME: Metolachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 328.1224 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=TVYLLZQTGLZFBW-ZBFHGGJFSA-N COLLISIONENERGY: 15 FORMULA: C15H23N1O5S1 RETENTIONTIME: 7.8 IONMODE: Negative Links: MassBank EA050252; CAS 171118-09-5; PUBCHEM CID; INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N; CHEMSPIDER 4932269; Comment: PrecursorMz=328.1224, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 328.123 999 NAME: Metolachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 328.1224 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=TVYLLZQTGLZFBW-ZBFHGGJFSA-N COLLISIONENERGY: 30 FORMULA: C15H23N1O5S1 RETENTIONTIME: 7.8 IONMODE: Negative Links: MassBank EA050253; CAS 171118-09-5; PUBCHEM CID; INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N; CHEMSPIDER 4932269; Comment: PrecursorMz=328.1224, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 7 76.9705 11 79.9575 31 120.9603 45 135.0815 7 192.0334 11 256.0668 5 328.1228 999 NAME: Metolachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 328.1224 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=TVYLLZQTGLZFBW-ZBFHGGJFSA-N COLLISIONENERGY: 45 FORMULA: C15H23N1O5S1 RETENTIONTIME: 7.8 IONMODE: Negative Links: MassBank EA050254; CAS 171118-09-5; PUBCHEM CID; INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N; CHEMSPIDER 4932269; Comment: PrecursorMz=328.1224, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 11 76.9703 141 79.9575 999 93.9729 19 118.9684 86 119.9762 73 120.9603 531 135.0816 129 174.129 21 256.0669 25 296.0957 29 328.1226 507 NAME: Metolachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 328.1224 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=TVYLLZQTGLZFBW-ZBFHGGJFSA-N COLLISIONENERGY: 60 FORMULA: C15H23N1O5S1 RETENTIONTIME: 7.8 IONMODE: Negative Links: MassBank EA050255; CAS 171118-09-5; PUBCHEM CID; INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N; CHEMSPIDER 4932269; Comment: PrecursorMz=328.1224, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 7 76.9704 107 79.9574 999 93.9728 17 118.9683 48 119.9761 38 120.9603 145 135.0816 110 NAME: Metolachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 328.1224 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=TVYLLZQTGLZFBW-ZBFHGGJFSA-N COLLISIONENERGY: 75 FORMULA: C15H23N1O5S1 RETENTIONTIME: 7.8 IONMODE: Negative Links: MassBank EA050256; CAS 171118-09-5; PUBCHEM CID; INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N; CHEMSPIDER 4932269; Comment: PrecursorMz=328.1224, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 7 76.9704 103 79.9575 999 93.9732 29 119.9764 17 120.9601 52 135.0818 65 328.1225 13 NAME: Metolachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 328.1224 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=TVYLLZQTGLZFBW-ZBFHGGJFSA-N COLLISIONENERGY: 90 FORMULA: C15H23N1O5S1 RETENTIONTIME: 7.8 IONMODE: Negative Links: MassBank EA050257; CAS 171118-09-5; PUBCHEM CID; INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N; CHEMSPIDER 4932269; Comment: PrecursorMz=328.1224, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 3 76.9702 107 79.9575 999 118.968 29 NAME: Metolachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 328.1224 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=TVYLLZQTGLZFBW-ZBFHGGJFSA-N COLLISIONENERGY: 15 FORMULA: C15H23N1O5S1 RETENTIONTIME: 7.8 IONMODE: Negative Links: MassBank EA050258; CAS 171118-09-5; PUBCHEM CID; INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N; CHEMSPIDER 4932269; Comment: PrecursorMz=328.1224, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 328.1228 999 NAME: Metolachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 328.1224 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=TVYLLZQTGLZFBW-ZBFHGGJFSA-N COLLISIONENERGY: 30 FORMULA: C15H23N1O5S1 RETENTIONTIME: 7.8 IONMODE: Negative Links: MassBank EA050259; CAS 171118-09-5; PUBCHEM CID; INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N; CHEMSPIDER 4932269; Comment: PrecursorMz=328.1224, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 8 76.9703 10 79.9574 17 119.9761 6 120.9604 37 135.0815 6 192.0335 12 296.0974 5 328.1229 999 NAME: Metolachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 328.1224 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=TVYLLZQTGLZFBW-ZBFHGGJFSA-N COLLISIONENERGY: 45 FORMULA: C15H23N1O5S1 RETENTIONTIME: 7.8 IONMODE: Negative Links: MassBank EA050260; CAS 171118-09-5; PUBCHEM CID; INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N; CHEMSPIDER 4932269; Comment: PrecursorMz=328.1224, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 10 76.9703 133 79.9574 999 118.9684 52 119.9762 76 120.9602 371 135.0817 117 174.1288 17 192.0337 56 256.0661 29 328.1225 398 NAME: Metolachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 328.1224 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=TVYLLZQTGLZFBW-ZBFHGGJFSA-N COLLISIONENERGY: 60 FORMULA: C15H23N1O5S1 RETENTIONTIME: 7.8 IONMODE: Negative Links: MassBank EA050261; CAS 171118-09-5; PUBCHEM CID; INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N; CHEMSPIDER 4932269; Comment: PrecursorMz=328.1224, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 9 76.9704 75 79.9575 999 93.9732 16 118.9683 45 119.976 13 120.9604 124 135.0819 75 256.0664 8 328.1232 16 NAME: Metolachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 328.1224 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=TVYLLZQTGLZFBW-ZBFHGGJFSA-N COLLISIONENERGY: 75 FORMULA: C15H23N1O5S1 RETENTIONTIME: 7.8 IONMODE: Negative Links: MassBank EA050262; CAS 171118-09-5; PUBCHEM CID; INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N; CHEMSPIDER 4932269; Comment: PrecursorMz=328.1224, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 7 76.9703 64 79.9575 999 93.9732 23 118.9683 32 119.9763 16 120.9604 45 135.0817 65 NAME: Metolachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 328.1224 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=TVYLLZQTGLZFBW-ZBFHGGJFSA-N COLLISIONENERGY: 90 FORMULA: C15H23N1O5S1 RETENTIONTIME: 7.8 IONMODE: Negative Links: MassBank EA050263; CAS 171118-09-5; PUBCHEM CID; INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N; CHEMSPIDER 4932269; Comment: PrecursorMz=328.1224, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 3 79.9574 999 93.9733 20 135.0812 19 NAME: Metolachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 328.1224 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=TVYLLZQTGLZFBW-ZBFHGGJFSA-N COLLISIONENERGY: 35 FORMULA: C15H23N1O5S1 RETENTIONTIME: 7.8 IONMODE: Negative Links: MassBank EA050264; CAS 171118-09-5; PUBCHEM CID; INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N; CHEMSPIDER 4932269; Comment: PrecursorMz=328.1224, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 15 118.9684 44 119.9763 124 120.9603 999 135.0817 53 158.097 3 174.1288 21 177.0103 11 192.0338 403 206.1553 5 232.135 7 238.0548 10 248.1653 5 256.065 63 264.1607 15 296.0964 127 NAME: Pantoprazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 382.0679 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=TVYLLZQTGLZFBW-ZBFHGGJFSA-N COLLISIONENERGY: 35 FORMULA: C16H15F2N3O4S RETENTIONTIME: 6.6 IONMODE: Negative Links: MassBank EA064451; CAS 102625-70-7; CHEBI 7915; HMDB HMDB05017; KEGG C11806; PUBCHEM CID; INCHIKEY IQPSEEYGBUAQFF-UHFFFAOYSA-N; CHEMSPIDER 4517; Comment: PrecursorMz=382.0679, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 229.9965 999 NAME: Pantoprazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 382.0679 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=NNJVILVZKWQKPM-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C16H15F2N3O4S RETENTIONTIME: 6.6 IONMODE: Negative Links: MassBank EA064452; CAS 102625-70-7; CHEBI 7915; HMDB HMDB05017; KEGG C11806; PUBCHEM CID; INCHIKEY IQPSEEYGBUAQFF-UHFFFAOYSA-N; CHEMSPIDER 4517; Comment: PrecursorMz=382.0679, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 229.9966 999 382.0683 100 NAME: Pantoprazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 382.0679 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=NNJVILVZKWQKPM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C16H15F2N3O4S RETENTIONTIME: 6.6 IONMODE: Negative Links: MassBank EA064453; CAS 102625-70-7; CHEBI 7915; HMDB HMDB05017; KEGG C11806; PUBCHEM CID; INCHIKEY IQPSEEYGBUAQFF-UHFFFAOYSA-N; CHEMSPIDER 4517; Comment: PrecursorMz=382.0679, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 229.9966 999 NAME: Pantoprazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 382.0679 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=NNJVILVZKWQKPM-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C16H15F2N3O4S RETENTIONTIME: 6.6 IONMODE: Negative Links: MassBank EA064454; CAS 102625-70-7; CHEBI 7915; HMDB HMDB05017; KEGG C11806; PUBCHEM CID; INCHIKEY IQPSEEYGBUAQFF-UHFFFAOYSA-N; CHEMSPIDER 4517; Comment: PrecursorMz=382.0679, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 4 161.0157 76 178.0183 19 209.9908 49 229.9966 999 NAME: Pantoprazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 382.0679 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=NNJVILVZKWQKPM-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C16H15F2N3O4S RETENTIONTIME: 6.6 IONMODE: Negative Links: MassBank EA064455; CAS 102625-70-7; CHEBI 7915; HMDB HMDB05017; KEGG C11806; PUBCHEM CID; INCHIKEY IQPSEEYGBUAQFF-UHFFFAOYSA-N; CHEMSPIDER 4517; Comment: PrecursorMz=382.0679, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 7 115.0298 45 161.0158 999 161.9898 172 178.0184 78 178.9913 105 209.9906 94 229.9967 548 NAME: Pantoprazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 382.0679 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=NNJVILVZKWQKPM-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C16H15F2N3O4S RETENTIONTIME: 6.6 IONMODE: Negative Links: MassBank EA064456; CAS 102625-70-7; CHEBI 7915; HMDB HMDB05017; KEGG C11806; PUBCHEM CID; INCHIKEY IQPSEEYGBUAQFF-UHFFFAOYSA-N; CHEMSPIDER 4517; Comment: PrecursorMz=382.0679, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 7 115.0305 74 141.0101 61 147.0199 146 161.0157 999 161.9895 148 178.0185 58 229.9968 37 NAME: Pantoprazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 382.0679 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=NNJVILVZKWQKPM-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C16H15F2N3O4S RETENTIONTIME: 6.6 IONMODE: Negative Links: MassBank EA064457; CAS 102625-70-7; CHEBI 7915; HMDB HMDB05017; KEGG C11806; PUBCHEM CID; INCHIKEY IQPSEEYGBUAQFF-UHFFFAOYSA-N; CHEMSPIDER 4517; Comment: PrecursorMz=382.0679, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 6 113.0143 82 115.0303 85 141.0095 330 147.0202 231 161.0157 999 161.9892 154 NAME: Pantoprazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 382.0679 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=NNJVILVZKWQKPM-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C16H15F2N3O4S RETENTIONTIME: 6.6 IONMODE: Negative Links: MassBank EA064458; CAS 102625-70-7; CHEBI 7915; HMDB HMDB05017; KEGG C11806; PUBCHEM CID; INCHIKEY IQPSEEYGBUAQFF-UHFFFAOYSA-N; CHEMSPIDER 4517; Comment: PrecursorMz=382.0679, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 229.9965 999 382.0668 88 NAME: Pantoprazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 382.0679 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=NNJVILVZKWQKPM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C16H15F2N3O4S RETENTIONTIME: 6.6 IONMODE: Negative Links: MassBank EA064459; CAS 102625-70-7; CHEBI 7915; HMDB HMDB05017; KEGG C11806; PUBCHEM CID; INCHIKEY IQPSEEYGBUAQFF-UHFFFAOYSA-N; CHEMSPIDER 4517; Comment: PrecursorMz=382.0679, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 229.9966 999 NAME: Pantoprazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 382.0679 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=NNJVILVZKWQKPM-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C16H15F2N3O4S RETENTIONTIME: 6.6 IONMODE: Negative Links: MassBank EA064460; CAS 102625-70-7; CHEBI 7915; HMDB HMDB05017; KEGG C11806; PUBCHEM CID; INCHIKEY IQPSEEYGBUAQFF-UHFFFAOYSA-N; CHEMSPIDER 4517; Comment: PrecursorMz=382.0679, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 4 161.0156 45 162.0231 14 209.9907 41 229.9965 999 NAME: Pantoprazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 382.0679 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=NNJVILVZKWQKPM-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C16H15F2N3O4S RETENTIONTIME: 6.6 IONMODE: Negative Links: MassBank EA064461; CAS 102625-70-7; CHEBI 7915; HMDB HMDB05017; KEGG C11806; PUBCHEM CID; INCHIKEY IQPSEEYGBUAQFF-UHFFFAOYSA-N; CHEMSPIDER 4517; Comment: PrecursorMz=382.0679, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 8 115.0301 58 161.0156 999 161.9893 136 162.0232 150 178.0185 79 178.9914 82 209.9896 190 229.9965 711 NAME: Pantoprazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 382.0679 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=NNJVILVZKWQKPM-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C16H15F2N3O4S RETENTIONTIME: 6.6 IONMODE: Negative Links: MassBank EA064462; CAS 102625-70-7; CHEBI 7915; HMDB HMDB05017; KEGG C11806; PUBCHEM CID; INCHIKEY IQPSEEYGBUAQFF-UHFFFAOYSA-N; CHEMSPIDER 4517; Comment: PrecursorMz=382.0679, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 6 115.0302 49 147.0203 153 161.0157 999 161.9892 150 178.9923 84 229.9961 49 NAME: Pantoprazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 382.0679 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=NNJVILVZKWQKPM-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C16H15F2N3O4S RETENTIONTIME: 6.6 IONMODE: Negative Links: MassBank EA064463; CAS 102625-70-7; CHEBI 7915; HMDB HMDB05017; KEGG C11806; PUBCHEM CID; INCHIKEY IQPSEEYGBUAQFF-UHFFFAOYSA-N; CHEMSPIDER 4517; Comment: PrecursorMz=382.0679, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 5 113.0143 128 141.0093 331 147.0201 160 161.0157 999 161.9893 269 NAME: Pantoprazole; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 382.0679 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=NNJVILVZKWQKPM-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C16H15F2N3O4S RETENTIONTIME: 6.6 IONMODE: Negative Links: MassBank EA064464; CAS 102625-70-7; CHEBI 7915; HMDB HMDB05017; KEGG C11806; PUBCHEM CID; INCHIKEY IQPSEEYGBUAQFF-UHFFFAOYSA-N; CHEMSPIDER 4517; Comment: PrecursorMz=382.0679, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 229.9963 999 NAME: Sulfanilic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 172.0074 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=NNJVILVZKWQKPM-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C6H7NO3S RETENTIONTIME: 0.9 IONMODE: Negative Links: MassBank EA065251; CAS 121-57-3; CHEBI 27500; KEGG C06335; PUBCHEM CID; INCHIKEY HVBSAKJJOYLTQU-UHFFFAOYSA-N; CHEMSPIDER 8166; Comment: PrecursorMz=172.0074, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 3 79.9573 193 108.0454 702 172.0073 999 NAME: Sulfanilic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 172.0074 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=CMSMOCZEIVJLDB-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C6H7NO3S RETENTIONTIME: 0.9 IONMODE: Negative Links: MassBank EA065252; CAS 121-57-3; CHEBI 27500; KEGG C06335; PUBCHEM CID; INCHIKEY HVBSAKJJOYLTQU-UHFFFAOYSA-N; CHEMSPIDER 8166; Comment: PrecursorMz=172.0074, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 172.0071 999 NAME: Sulfanilic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 172.0074 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=CMSMOCZEIVJLDB-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C6H7NO3S RETENTIONTIME: 0.9 IONMODE: Negative Links: MassBank EA065253; CAS 121-57-3; CHEBI 27500; KEGG C06335; PUBCHEM CID; INCHIKEY HVBSAKJJOYLTQU-UHFFFAOYSA-N; CHEMSPIDER 8166; Comment: PrecursorMz=172.0074, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 172.007 999 NAME: Sulfanilic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 172.0074 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=CMSMOCZEIVJLDB-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C6H7NO3S RETENTIONTIME: 0.9 IONMODE: Negative Links: MassBank EA065254; CAS 121-57-3; CHEBI 27500; KEGG C06335; PUBCHEM CID; INCHIKEY HVBSAKJJOYLTQU-UHFFFAOYSA-N; CHEMSPIDER 8166; Comment: PrecursorMz=172.0074, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 3 79.957 23 108.045 25 172.0071 999 NAME: Sulfanilic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 172.0074 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=CMSMOCZEIVJLDB-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C6H7NO3S RETENTIONTIME: 0.9 IONMODE: Negative Links: MassBank EA065255; CAS 121-57-3; CHEBI 27500; KEGG C06335; PUBCHEM CID; INCHIKEY HVBSAKJJOYLTQU-UHFFFAOYSA-N; CHEMSPIDER 8166; Comment: PrecursorMz=172.0074, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 3 79.9573 213 108.0453 124 172.007 999 NAME: Sulfanilic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 172.0074 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=CMSMOCZEIVJLDB-UHFFFAOYNA-N COLLISIONENERGY: 75 FORMULA: C6H7NO3S RETENTIONTIME: 0.9 IONMODE: Negative Links: MassBank EA065256; CAS 121-57-3; CHEBI 27500; KEGG C06335; PUBCHEM CID; INCHIKEY HVBSAKJJOYLTQU-UHFFFAOYSA-N; CHEMSPIDER 8166; Comment: PrecursorMz=172.0074, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 4 79.9572 865 107.0374 31 108.0453 273 172.0071 999 NAME: Sulfanilic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 172.0074 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=CMSMOCZEIVJLDB-UHFFFAOYNA-N COLLISIONENERGY: 90 FORMULA: C6H7NO3S RETENTIONTIME: 0.9 IONMODE: Negative Links: MassBank EA065257; CAS 121-57-3; CHEBI 27500; KEGG C06335; PUBCHEM CID; INCHIKEY HVBSAKJJOYLTQU-UHFFFAOYSA-N; CHEMSPIDER 8166; Comment: PrecursorMz=172.0074, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 4 79.9574 999 107.0377 67 108.0453 95 172.0072 204 NAME: Sulfanilic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 172.0074 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=CMSMOCZEIVJLDB-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C6H7NO3S RETENTIONTIME: 0.9 IONMODE: Negative Links: MassBank EA065258; CAS 121-57-3; CHEBI 27500; KEGG C06335; PUBCHEM CID; INCHIKEY HVBSAKJJOYLTQU-UHFFFAOYSA-N; CHEMSPIDER 8166; Comment: PrecursorMz=172.0074, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 172.0074 999 NAME: Sulfanilic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 172.0074 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=CMSMOCZEIVJLDB-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C6H7NO3S RETENTIONTIME: 0.9 IONMODE: Negative Links: MassBank EA065259; CAS 121-57-3; CHEBI 27500; KEGG C06335; PUBCHEM CID; INCHIKEY HVBSAKJJOYLTQU-UHFFFAOYSA-N; CHEMSPIDER 8166; Comment: PrecursorMz=172.0074, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 172.0074 999 NAME: Sulfanilic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 172.0074 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=CMSMOCZEIVJLDB-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C6H7NO3S RETENTIONTIME: 0.9 IONMODE: Negative Links: MassBank EA065260; CAS 121-57-3; CHEBI 27500; KEGG C06335; PUBCHEM CID; INCHIKEY HVBSAKJJOYLTQU-UHFFFAOYSA-N; CHEMSPIDER 8166; Comment: PrecursorMz=172.0074, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 3 79.9573 22 108.0453 31 172.0073 999 NAME: Sulfanilic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 172.0074 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=CMSMOCZEIVJLDB-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C6H7NO3S RETENTIONTIME: 0.9 IONMODE: Negative Links: MassBank EA065261; CAS 121-57-3; CHEBI 27500; KEGG C06335; PUBCHEM CID; INCHIKEY HVBSAKJJOYLTQU-UHFFFAOYSA-N; CHEMSPIDER 8166; Comment: PrecursorMz=172.0074, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 3 79.9573 194 108.0453 95 172.0071 999 NAME: Sulfanilic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 172.0074 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=CMSMOCZEIVJLDB-UHFFFAOYNA-N COLLISIONENERGY: 75 FORMULA: C6H7NO3S RETENTIONTIME: 0.9 IONMODE: Negative Links: MassBank EA065262; CAS 121-57-3; CHEBI 27500; KEGG C06335; PUBCHEM CID; INCHIKEY HVBSAKJJOYLTQU-UHFFFAOYSA-N; CHEMSPIDER 8166; Comment: PrecursorMz=172.0074, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 4 79.9574 914 107.0375 37 108.0454 253 172.0072 999 NAME: Sulfanilic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 172.0074 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=CMSMOCZEIVJLDB-UHFFFAOYNA-N COLLISIONENERGY: 90 FORMULA: C6H7NO3S RETENTIONTIME: 0.9 IONMODE: Negative Links: MassBank EA065263; CAS 121-57-3; CHEBI 27500; KEGG C06335; PUBCHEM CID; INCHIKEY HVBSAKJJOYLTQU-UHFFFAOYSA-N; CHEMSPIDER 8166; Comment: PrecursorMz=172.0074, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 4 79.9574 999 107.0376 47 108.0454 112 172.0077 267 NAME: 2-Naphthalenesulfonic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 207.0121 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=CMSMOCZEIVJLDB-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C10H8O3S RETENTIONTIME: 5.3 IONMODE: Negative Links: MassBank EA065351; CAS 120-18-3; KEGG C16202; PUBCHEM CID; INCHIKEY KVBGVZZKJNLNJU-UHFFFAOYSA-N; CHEMSPIDER 8113; Comment: PrecursorMz=207.0121, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 3 79.9575 12 143.0504 999 207.012 395 NAME: 2-Naphthalenesulfonic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 207.0121 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=CMSMOCZEIVJLDB-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C10H8O3S RETENTIONTIME: 5.3 IONMODE: Negative Links: MassBank EA065352; CAS 120-18-3; KEGG C16202; PUBCHEM CID; INCHIKEY KVBGVZZKJNLNJU-UHFFFAOYSA-N; CHEMSPIDER 8113; Comment: PrecursorMz=207.0121, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 207.0116 999 NAME: 2-Naphthalenesulfonic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 207.0121 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=NCDNCNXCDXHOMX-FDEOAKKQSA-N COLLISIONENERGY: 30 FORMULA: C10H8O3S RETENTIONTIME: 5.3 IONMODE: Negative Links: MassBank EA065353; CAS 120-18-3; KEGG C16202; PUBCHEM CID; INCHIKEY KVBGVZZKJNLNJU-UHFFFAOYSA-N; CHEMSPIDER 8113; Comment: PrecursorMz=207.0121, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 207.012 999 NAME: 2-Naphthalenesulfonic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 207.0121 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=NCDNCNXCDXHOMX-FDEOAKKQSA-N COLLISIONENERGY: 45 FORMULA: C10H8O3S RETENTIONTIME: 5.3 IONMODE: Negative Links: MassBank EA065354; CAS 120-18-3; KEGG C16202; PUBCHEM CID; INCHIKEY KVBGVZZKJNLNJU-UHFFFAOYSA-N; CHEMSPIDER 8113; Comment: PrecursorMz=207.0121, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 3 79.9572 12 143.0503 121 207.012 999 NAME: 2-Naphthalenesulfonic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 207.0121 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=NCDNCNXCDXHOMX-FDEOAKKQSA-N COLLISIONENERGY: 60 FORMULA: C10H8O3S RETENTIONTIME: 5.3 IONMODE: Negative Links: MassBank EA065355; CAS 120-18-3; KEGG C16202; PUBCHEM CID; INCHIKEY KVBGVZZKJNLNJU-UHFFFAOYSA-N; CHEMSPIDER 8113; Comment: PrecursorMz=207.0121, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 3 79.9573 204 143.05 887 207.0116 999 NAME: 2-Naphthalenesulfonic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 207.0121 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=NCDNCNXCDXHOMX-FDEOAKKQSA-N COLLISIONENERGY: 75 FORMULA: C10H8O3S RETENTIONTIME: 5.3 IONMODE: Negative Links: MassBank EA065356; CAS 120-18-3; KEGG C16202; PUBCHEM CID; INCHIKEY KVBGVZZKJNLNJU-UHFFFAOYSA-N; CHEMSPIDER 8113; Comment: PrecursorMz=207.0121, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 4 79.9574 352 115.0553 24 143.0503 999 207.0122 284 NAME: 2-Naphthalenesulfonic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 207.0121 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=NCDNCNXCDXHOMX-FDEOAKKQSA-N COLLISIONENERGY: 90 FORMULA: C10H8O3S RETENTIONTIME: 5.3 IONMODE: Negative Links: MassBank EA065357; CAS 120-18-3; KEGG C16202; PUBCHEM CID; INCHIKEY KVBGVZZKJNLNJU-UHFFFAOYSA-N; CHEMSPIDER 8113; Comment: PrecursorMz=207.0121, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 3 79.9573 680 115.0558 121 143.0501 999 NAME: 2-Naphthalenesulfonic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 207.0121 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=NCDNCNXCDXHOMX-FDEOAKKQSA-N COLLISIONENERGY: 15 FORMULA: C10H8O3S RETENTIONTIME: 5.3 IONMODE: Negative Links: MassBank EA065358; CAS 120-18-3; KEGG C16202; PUBCHEM CID; INCHIKEY KVBGVZZKJNLNJU-UHFFFAOYSA-N; CHEMSPIDER 8113; Comment: PrecursorMz=207.0121, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 207.0121 999 NAME: 2-Naphthalenesulfonic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 207.0121 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=NCDNCNXCDXHOMX-FDEOAKKQSA-N COLLISIONENERGY: 30 FORMULA: C10H8O3S RETENTIONTIME: 5.3 IONMODE: Negative Links: MassBank EA065359; CAS 120-18-3; KEGG C16202; PUBCHEM CID; INCHIKEY KVBGVZZKJNLNJU-UHFFFAOYSA-N; CHEMSPIDER 8113; Comment: PrecursorMz=207.0121, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 207.012 999 NAME: 2-Naphthalenesulfonic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 207.0121 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=NCDNCNXCDXHOMX-FDEOAKKQSA-N COLLISIONENERGY: 45 FORMULA: C10H8O3S RETENTIONTIME: 5.3 IONMODE: Negative Links: MassBank EA065360; CAS 120-18-3; KEGG C16202; PUBCHEM CID; INCHIKEY KVBGVZZKJNLNJU-UHFFFAOYSA-N; CHEMSPIDER 8113; Comment: PrecursorMz=207.0121, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 3 79.9575 7 143.0502 116 207.0122 999 NAME: 2-Naphthalenesulfonic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 207.0121 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=NCDNCNXCDXHOMX-FDEOAKKQSA-N COLLISIONENERGY: 60 FORMULA: C10H8O3S RETENTIONTIME: 5.3 IONMODE: Negative Links: MassBank EA065361; CAS 120-18-3; KEGG C16202; PUBCHEM CID; INCHIKEY KVBGVZZKJNLNJU-UHFFFAOYSA-N; CHEMSPIDER 8113; Comment: PrecursorMz=207.0121, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 3 79.9574 150 143.0502 749 207.0121 999 NAME: 2-Naphthalenesulfonic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 207.0121 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=NCDNCNXCDXHOMX-FDEOAKKQSA-N COLLISIONENERGY: 75 FORMULA: C10H8O3S RETENTIONTIME: 5.3 IONMODE: Negative Links: MassBank EA065362; CAS 120-18-3; KEGG C16202; PUBCHEM CID; INCHIKEY KVBGVZZKJNLNJU-UHFFFAOYSA-N; CHEMSPIDER 8113; Comment: PrecursorMz=207.0121, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 3 79.9574 388 143.0501 999 207.0116 265 NAME: 2-Naphthalenesulfonic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 207.0121 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=NCDNCNXCDXHOMX-FDEOAKKQSA-N COLLISIONENERGY: 90 FORMULA: C10H8O3S RETENTIONTIME: 5.3 IONMODE: Negative Links: MassBank EA065363; CAS 120-18-3; KEGG C16202; PUBCHEM CID; INCHIKEY KVBGVZZKJNLNJU-UHFFFAOYSA-N; CHEMSPIDER 8113; Comment: PrecursorMz=207.0121, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 4 79.9573 665 115.0553 144 143.0502 999 207.0113 84 NAME: 2,7-Naphthalenedisulfonic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 286.969 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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)(C1=CC(C=C(C=C2)S(=O)(O)=O)=C2C=C1)=O INCHI: InChI=1S/C10H8O6S2/c11-17(12,13)9-3-1-7-2-4-10(18(14,15)16)6-8(7)5-9/h1-6H,(H,11,12,13)(H,14,15,16) INCHIKEY: InChIKey=NCDNCNXCDXHOMX-FDEOAKKQSA-N COLLISIONENERGY: 35 FORMULA: C10H8O6S2 RETENTIONTIME: 1.2 IONMODE: Negative Links: MassBank EA065451; CAS 92-41-1; PUBCHEM CID; INCHIKEY VILFVXYKHXVYAB-UHFFFAOYSA-N; CHEMSPIDER 60073; Comment: PrecursorMz=286.969, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 207.012 999 NAME: 2,7-Naphthalenedisulfonic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 286.969 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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)(C1=CC(C=C(C=C2)S(=O)(O)=O)=C2C=C1)=O INCHI: InChI=1S/C10H8O6S2/c11-17(12,13)9-3-1-7-2-4-10(18(14,15)16)6-8(7)5-9/h1-6H,(H,11,12,13)(H,14,15,16) INCHIKEY: InChIKey=NCDNCNXCDXHOMX-FDEOAKKQSA-N COLLISIONENERGY: 60 FORMULA: C10H8O6S2 RETENTIONTIME: 1.2 IONMODE: Negative Links: MassBank EA065461; CAS 92-41-1; PUBCHEM CID; INCHIKEY VILFVXYKHXVYAB-UHFFFAOYSA-N; CHEMSPIDER 60073; Comment: PrecursorMz=286.969, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 207.0118 999 NAME: Oseltamivir carboxylate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 283.1663 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=NCDNCNXCDXHOMX-FDEOAKKQSA-N COLLISIONENERGY: 35 FORMULA: C14H24N2O4 RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA065951; CAS 187227-45-8; PUBCHEM CID; INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N; CHEMSPIDER 395929; Comment: PrecursorMz=283.1663, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 10 92.0506 126 134.061 36 136.0406 445 137.0243 54 149.0721 125 151.0878 791 178.051 64 195.0778 999 207.1026 146 224.1293 603 NAME: Oseltamivir carboxylate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 283.1663 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ACWBQPMHZXGDFX-QFIPXVFZSA-N COLLISIONENERGY: 15 FORMULA: C14H24N2O4 RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA065952; CAS 187227-45-8; PUBCHEM CID; INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N; CHEMSPIDER 395929; Comment: PrecursorMz=283.1663, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 6 136.0404 103 151.0882 127 195.0777 442 207.1024 62 224.1295 268 283.1663 999 NAME: Oseltamivir carboxylate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 283.1663 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ACWBQPMHZXGDFX-QFIPXVFZSA-N COLLISIONENERGY: 30 FORMULA: C14H24N2O4 RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA065953; CAS 187227-45-8; PUBCHEM CID; INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N; CHEMSPIDER 395929; Comment: PrecursorMz=283.1663, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 8 92.0505 304 136.0404 999 137.0248 125 151.0876 932 195.0774 951 207.1031 473 224.1289 318 283.1674 380 NAME: Oseltamivir carboxylate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 283.1663 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ACWBQPMHZXGDFX-QFIPXVFZSA-N COLLISIONENERGY: 45 FORMULA: C14H24N2O4 RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA065954; CAS 187227-45-8; PUBCHEM CID; INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N; CHEMSPIDER 395929; Comment: PrecursorMz=283.1663, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 4 92.0503 761 134.0612 308 136.0403 999 151.0875 386 NAME: Oseltamivir carboxylate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 283.1663 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ACWBQPMHZXGDFX-QFIPXVFZSA-N COLLISIONENERGY: 60 FORMULA: C14H24N2O4 RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA065955; CAS 187227-45-8; PUBCHEM CID; INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N; CHEMSPIDER 395929; Comment: PrecursorMz=283.1663, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 92.0502 999 NAME: Oseltamivir carboxylate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 283.1663 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ACWBQPMHZXGDFX-QFIPXVFZSA-N COLLISIONENERGY: 75 FORMULA: C14H24N2O4 RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA065956; CAS 187227-45-8; PUBCHEM CID; INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N; CHEMSPIDER 395929; Comment: PrecursorMz=283.1663, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 2 92.0507 999 151.0882 530 NAME: Oseltamivir carboxylate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 283.1663 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ACWBQPMHZXGDFX-QFIPXVFZSA-N COLLISIONENERGY: 90 FORMULA: C14H24N2O4 RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA065957; CAS 187227-45-8; PUBCHEM CID; INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N; CHEMSPIDER 395929; Comment: PrecursorMz=283.1663, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 195.0776 999 NAME: Oseltamivir carboxylate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 283.1663 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ACWBQPMHZXGDFX-QFIPXVFZSA-N COLLISIONENERGY: 15 FORMULA: C14H24N2O4 RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA065958; CAS 187227-45-8; PUBCHEM CID; INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N; CHEMSPIDER 395929; Comment: PrecursorMz=283.1663, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 6 136.0407 89 149.072 40 195.0774 384 207.1023 48 224.1291 196 283.1658 999 NAME: Oseltamivir carboxylate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 283.1663 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ACWBQPMHZXGDFX-QFIPXVFZSA-N COLLISIONENERGY: 30 FORMULA: C14H24N2O4 RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA065959; CAS 187227-45-8; PUBCHEM CID; INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N; CHEMSPIDER 395929; Comment: PrecursorMz=283.1663, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 8 92.0505 234 136.0405 851 137.0246 120 151.0877 708 178.0504 99 195.0777 999 207.1027 265 224.1294 221 NAME: Oseltamivir carboxylate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 283.1663 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ACWBQPMHZXGDFX-QFIPXVFZSA-N COLLISIONENERGY: 45 FORMULA: C14H24N2O4 RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA065960; CAS 187227-45-8; PUBCHEM CID; INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N; CHEMSPIDER 395929; Comment: PrecursorMz=283.1663, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 6 92.0505 934 134.0611 591 136.0404 999 178.0507 218 195.0781 325 207.1026 387 NAME: Oseltamivir carboxylate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 283.1663 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ACWBQPMHZXGDFX-QFIPXVFZSA-N COLLISIONENERGY: 60 FORMULA: C14H24N2O4 RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA065961; CAS 187227-45-8; PUBCHEM CID; INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N; CHEMSPIDER 395929; Comment: PrecursorMz=283.1663, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 3 92.0506 999 136.0404 267 151.0881 266 NAME: Oseltamivir carboxylate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 283.1663 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ACWBQPMHZXGDFX-QFIPXVFZSA-N COLLISIONENERGY: 75 FORMULA: C14H24N2O4 RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA065962; CAS 187227-45-8; PUBCHEM CID; INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N; CHEMSPIDER 395929; Comment: PrecursorMz=283.1663, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 3 92.0505 999 134.0606 232 195.0772 214 NAME: Oseltamivir carboxylate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 283.1663 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ACWBQPMHZXGDFX-QFIPXVFZSA-N COLLISIONENERGY: 90 FORMULA: C14H24N2O4 RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA065963; CAS 187227-45-8; PUBCHEM CID; INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N; CHEMSPIDER 395929; Comment: PrecursorMz=283.1663, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 2 92.0506 999 195.0779 336 NAME: Flufenacet ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 274.0555 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ACWBQPMHZXGDFX-QFIPXVFZSA-N COLLISIONENERGY: 35 FORMULA: C11H14F1NO4S1 RETENTIONTIME: 5.9 IONMODE: Negative Links: MassBank EA066351; PUBCHEM CID; INCHIKEY SZCMHDLOUVZYST-UHFFFAOYSA-N; CHEMSPIDER 17340103; Comment: PrecursorMz=274.0555, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 9 76.9704 10 79.9575 13 111.0256 13 119.9763 17 120.9604 999 152.0884 91 162.0234 26 210.0939 36 232.0089 154 NAME: Flufenacet ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 274.0555 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ACWBQPMHZXGDFX-QFIPXVFZSA-N COLLISIONENERGY: 15 FORMULA: C11H14F1NO4S1 RETENTIONTIME: 5.9 IONMODE: Negative Links: MassBank EA066352; PUBCHEM CID; INCHIKEY SZCMHDLOUVZYST-UHFFFAOYSA-N; CHEMSPIDER 17340103; Comment: PrecursorMz=274.0555, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 274.0559 999 NAME: Flufenacet ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 274.0555 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ZZUFCTLCJUWOSV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C11H14F1NO4S1 RETENTIONTIME: 5.9 IONMODE: Negative Links: MassBank EA066353; PUBCHEM CID; INCHIKEY SZCMHDLOUVZYST-UHFFFAOYSA-N; CHEMSPIDER 17340103; Comment: PrecursorMz=274.0555, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 120.9603 63 274.0557 999 NAME: Flufenacet ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 274.0555 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ZZUFCTLCJUWOSV-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C11H14F1NO4S1 RETENTIONTIME: 5.9 IONMODE: Negative Links: MassBank EA066354; PUBCHEM CID; INCHIKEY SZCMHDLOUVZYST-UHFFFAOYSA-N; CHEMSPIDER 17340103; Comment: PrecursorMz=274.0555, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 8 76.9703 283 79.9574 845 111.025 39 120.9603 999 152.0883 128 168.0474 35 232.0082 71 274.0559 741 NAME: Flufenacet ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 274.0555 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ZZUFCTLCJUWOSV-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C11H14F1NO4S1 RETENTIONTIME: 5.9 IONMODE: Negative Links: MassBank EA066355; PUBCHEM CID; INCHIKEY SZCMHDLOUVZYST-UHFFFAOYSA-N; CHEMSPIDER 17340103; Comment: PrecursorMz=274.0555, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 5 76.9704 314 79.9575 999 120.9604 371 152.0888 108 274.0562 54 NAME: Flufenacet ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 274.0555 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ZZUFCTLCJUWOSV-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C11H14F1NO4S1 RETENTIONTIME: 5.9 IONMODE: Negative Links: MassBank EA066356; PUBCHEM CID; INCHIKEY SZCMHDLOUVZYST-UHFFFAOYSA-N; CHEMSPIDER 17340103; Comment: PrecursorMz=274.0555, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 6 76.9703 295 79.9574 999 93.9732 19 111.0254 19 120.9602 142 136.057 53 NAME: Flufenacet ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 274.0555 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ZZUFCTLCJUWOSV-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C11H14F1NO4S1 RETENTIONTIME: 5.9 IONMODE: Negative Links: MassBank EA066357; PUBCHEM CID; INCHIKEY SZCMHDLOUVZYST-UHFFFAOYSA-N; CHEMSPIDER 17340103; Comment: PrecursorMz=274.0555, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 2 76.9704 191 79.9574 999 NAME: Flufenacet ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 274.0555 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ZZUFCTLCJUWOSV-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C11H14F1NO4S1 RETENTIONTIME: 5.9 IONMODE: Negative Links: MassBank EA066358; PUBCHEM CID; INCHIKEY SZCMHDLOUVZYST-UHFFFAOYSA-N; CHEMSPIDER 17340103; Comment: PrecursorMz=274.0555, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 274.0557 999 NAME: Flufenacet ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 274.0555 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ZZUFCTLCJUWOSV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C11H14F1NO4S1 RETENTIONTIME: 5.9 IONMODE: Negative Links: MassBank EA066359; PUBCHEM CID; INCHIKEY SZCMHDLOUVZYST-UHFFFAOYSA-N; CHEMSPIDER 17340103; Comment: PrecursorMz=274.0555, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 6 76.9702 11 79.9573 15 120.96 61 152.0876 6 232.0087 6 274.0557 999 NAME: Flufenacet ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 274.0555 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ZZUFCTLCJUWOSV-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C11H14F1NO4S1 RETENTIONTIME: 5.9 IONMODE: Negative Links: MassBank EA066360; PUBCHEM CID; INCHIKEY SZCMHDLOUVZYST-UHFFFAOYSA-N; CHEMSPIDER 17340103; Comment: PrecursorMz=274.0555, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 7 76.9703 277 79.9574 951 111.0254 43 120.9603 999 152.0881 164 232.0085 55 274.0556 703 NAME: Flufenacet ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 274.0555 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ZZUFCTLCJUWOSV-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C11H14F1NO4S1 RETENTIONTIME: 5.9 IONMODE: Negative Links: MassBank EA066361; PUBCHEM CID; INCHIKEY SZCMHDLOUVZYST-UHFFFAOYSA-N; CHEMSPIDER 17340103; Comment: PrecursorMz=274.0555, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 8 76.9703 246 79.9574 999 93.973 12 111.0249 27 120.9602 346 136.0567 27 152.0883 70 274.0567 17 NAME: Flufenacet ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 274.0555 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ZZUFCTLCJUWOSV-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C11H14F1NO4S1 RETENTIONTIME: 5.9 IONMODE: Negative Links: MassBank EA066362; PUBCHEM CID; INCHIKEY SZCMHDLOUVZYST-UHFFFAOYSA-N; CHEMSPIDER 17340103; Comment: PrecursorMz=274.0555, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 7 76.9703 239 79.9574 999 93.9728 17 111.0251 19 120.96 113 136.0571 45 152.0881 19 NAME: Flufenacet ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 274.0555 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ZZUFCTLCJUWOSV-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C11H14F1NO4S1 RETENTIONTIME: 5.9 IONMODE: Negative Links: MassBank EA066363; PUBCHEM CID; INCHIKEY SZCMHDLOUVZYST-UHFFFAOYSA-N; CHEMSPIDER 17340103; Comment: PrecursorMz=274.0555, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 6 76.9704 118 79.9574 999 93.9729 14 120.9601 13 136.0563 18 274.0553 12 NAME: Flufenacet ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 274.0555 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ZZUFCTLCJUWOSV-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C11H14F1NO4S1 RETENTIONTIME: 5.9 IONMODE: Negative Links: MassBank EA066364; PUBCHEM CID; INCHIKEY SZCMHDLOUVZYST-UHFFFAOYSA-N; CHEMSPIDER 17340103; Comment: PrecursorMz=274.0555, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 10 79.9575 4 111.0254 3 119.9762 6 120.9603 999 136.0572 1 152.0883 62 162.0231 17 168.0463 1 210.0939 21 232.0086 108 NAME: Flufenacet OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 224.0728 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ZZUFCTLCJUWOSV-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C11H12F1N1O3 RETENTIONTIME: 5.9 IONMODE: Negative Links: MassBank EA066451; CAS 201668-31-7; PUBCHEM CID; INCHIKEY FFKNXXCOXIZLJD-UHFFFAOYSA-N; CHEMSPIDER 17340100; Comment: PrecursorMz=224.0728, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 136.0571 1 152.0887 999 NAME: Flufenacet OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 224.0728 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ZZUFCTLCJUWOSV-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C11H12F1N1O3 RETENTIONTIME: 5.9 IONMODE: Negative Links: MassBank EA066452; CAS 201668-31-7; PUBCHEM CID; INCHIKEY FFKNXXCOXIZLJD-UHFFFAOYSA-N; CHEMSPIDER 17340100; Comment: PrecursorMz=224.0728, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 6 95.0307 6 134.0411 2 136.0573 44 150.0728 6 152.0885 999 224.073 15 NAME: Flufenacet OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 224.0728 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SDUQYLNIPVEERB-QPPQHZFASA-N COLLISIONENERGY: 30 FORMULA: C11H12F1N1O3 RETENTIONTIME: 5.9 IONMODE: Negative Links: MassBank EA066453; CAS 201668-31-7; PUBCHEM CID; INCHIKEY FFKNXXCOXIZLJD-UHFFFAOYSA-N; CHEMSPIDER 17340100; Comment: PrecursorMz=224.0728, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 5 95.0301 5 110.0414 14 136.0571 74 150.073 13 152.0886 999 NAME: Flufenacet OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 224.0728 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SDUQYLNIPVEERB-QPPQHZFASA-N COLLISIONENERGY: 45 FORMULA: C11H12F1N1O3 RETENTIONTIME: 5.9 IONMODE: Negative Links: MassBank EA066454; CAS 201668-31-7; PUBCHEM CID; INCHIKEY FFKNXXCOXIZLJD-UHFFFAOYSA-N; CHEMSPIDER 17340100; Comment: PrecursorMz=224.0728, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 6 95.0305 55 110.0414 71 134.0413 27 136.0571 539 150.0728 64 152.0885 999 NAME: Flufenacet OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 224.0728 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SDUQYLNIPVEERB-QPPQHZFASA-N COLLISIONENERGY: 60 FORMULA: C11H12F1N1O3 RETENTIONTIME: 5.9 IONMODE: Negative Links: MassBank EA066455; CAS 201668-31-7; PUBCHEM CID; INCHIKEY FFKNXXCOXIZLJD-UHFFFAOYSA-N; CHEMSPIDER 17340100; Comment: PrecursorMz=224.0728, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 10 75.024 8 95.0305 178 110.0415 116 116.0508 6 134.0414 93 136.0571 999 148.057 9 150.0727 98 152.0519 36 152.0885 299 NAME: Flufenacet OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 224.0728 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SDUQYLNIPVEERB-QPPQHZFASA-N COLLISIONENERGY: 75 FORMULA: C11H12F1N1O3 RETENTIONTIME: 5.9 IONMODE: Negative Links: MassBank EA066456; CAS 201668-31-7; PUBCHEM CID; INCHIKEY FFKNXXCOXIZLJD-UHFFFAOYSA-N; CHEMSPIDER 17340100; Comment: PrecursorMz=224.0728, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 9 75.0243 19 95.0305 335 110.0414 220 134.0414 230 136.0571 999 148.0572 25 150.0727 59 152.0513 15 152.0884 46 NAME: Flufenacet OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 224.0728 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SDUQYLNIPVEERB-QPPQHZFASA-N COLLISIONENERGY: 90 FORMULA: C11H12F1N1O3 RETENTIONTIME: 5.9 IONMODE: Negative Links: MassBank EA066457; CAS 201668-31-7; PUBCHEM CID; INCHIKEY FFKNXXCOXIZLJD-UHFFFAOYSA-N; CHEMSPIDER 17340100; Comment: PrecursorMz=224.0728, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 6 75.024 41 95.0305 577 110.0413 636 116.051 67 134.0414 703 136.057 999 NAME: Flufenacet OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 224.0728 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SDUQYLNIPVEERB-QPPQHZFASA-N COLLISIONENERGY: 15 FORMULA: C11H12F1N1O3 RETENTIONTIME: 5.9 IONMODE: Negative Links: MassBank EA066458; CAS 201668-31-7; PUBCHEM CID; INCHIKEY FFKNXXCOXIZLJD-UHFFFAOYSA-N; CHEMSPIDER 17340100; Comment: PrecursorMz=224.0728, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 6 95.0303 2 110.0413 6 136.057 37 150.0727 7 152.0886 999 224.0733 11 NAME: Flufenacet OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 224.0728 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SDUQYLNIPVEERB-QPPQHZFASA-N COLLISIONENERGY: 30 FORMULA: C11H12F1N1O3 RETENTIONTIME: 5.9 IONMODE: Negative Links: MassBank EA066459; CAS 201668-31-7; PUBCHEM CID; INCHIKEY FFKNXXCOXIZLJD-UHFFFAOYSA-N; CHEMSPIDER 17340100; Comment: PrecursorMz=224.0728, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 5 95.0305 3 110.0415 9 136.0572 73 150.0728 10 152.0887 999 NAME: Flufenacet OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 224.0728 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SDUQYLNIPVEERB-QPPQHZFASA-N COLLISIONENERGY: 45 FORMULA: C11H12F1N1O3 RETENTIONTIME: 5.9 IONMODE: Negative Links: MassBank EA066460; CAS 201668-31-7; PUBCHEM CID; INCHIKEY FFKNXXCOXIZLJD-UHFFFAOYSA-N; CHEMSPIDER 17340100; Comment: PrecursorMz=224.0728, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 6 95.0303 43 110.0414 52 134.0417 22 136.0572 537 150.0728 58 152.0885 999 NAME: Flufenacet OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 224.0728 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SDUQYLNIPVEERB-QPPQHZFASA-N COLLISIONENERGY: 60 FORMULA: C11H12F1N1O3 RETENTIONTIME: 5.9 IONMODE: Negative Links: MassBank EA066461; CAS 201668-31-7; PUBCHEM CID; INCHIKEY FFKNXXCOXIZLJD-UHFFFAOYSA-N; CHEMSPIDER 17340100; Comment: PrecursorMz=224.0728, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 7 95.0305 144 110.0414 85 134.0413 61 136.0572 999 150.0727 69 152.0519 30 152.0884 277 NAME: Flufenacet OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 224.0728 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SDUQYLNIPVEERB-QPPQHZFASA-N COLLISIONENERGY: 75 FORMULA: C11H12F1N1O3 RETENTIONTIME: 5.9 IONMODE: Negative Links: MassBank EA066462; CAS 201668-31-7; PUBCHEM CID; INCHIKEY FFKNXXCOXIZLJD-UHFFFAOYSA-N; CHEMSPIDER 17340100; Comment: PrecursorMz=224.0728, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 8 95.0303 217 110.0413 174 116.0503 14 134.0414 216 136.0571 999 148.057 21 150.073 61 152.0883 53 NAME: Flufenacet OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 224.0728 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SDUQYLNIPVEERB-QPPQHZFASA-N COLLISIONENERGY: 90 FORMULA: C11H12F1N1O3 RETENTIONTIME: 5.9 IONMODE: Negative Links: MassBank EA066463; CAS 201668-31-7; PUBCHEM CID; INCHIKEY FFKNXXCOXIZLJD-UHFFFAOYSA-N; CHEMSPIDER 17340100; Comment: PrecursorMz=224.0728, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 7 95.0305 373 110.0412 381 116.0508 37 134.0412 619 136.057 999 150.073 48 152.088 25 NAME: Flufenacet OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 224.0728 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SDUQYLNIPVEERB-QPPQHZFASA-N COLLISIONENERGY: 35 FORMULA: C11H12F1N1O3 RETENTIONTIME: 5.9 IONMODE: Negative Links: MassBank EA066464; CAS 201668-31-7; PUBCHEM CID; INCHIKEY FFKNXXCOXIZLJD-UHFFFAOYSA-N; CHEMSPIDER 17340100; Comment: PrecursorMz=224.0728, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 152.0887 999 NAME: Propachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 256.0649 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=SDUQYLNIPVEERB-QPPQHZFASA-N COLLISIONENERGY: 35 FORMULA: C11H15N1O4S1 RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA066551; CAS 123732-85-4; PUBCHEM CID; INCHIKEY BFSZJLBDHMMCAH-UHFFFAOYSA-N; CHEMSPIDER 17340099; Comment: PrecursorMz=256.0649, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 9 76.9704 59 79.9575 41 93.0348 7 119.9764 30 120.9605 999 134.0979 46 162.0235 68 192.1035 26 214.0186 119 NAME: Propachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 256.0649 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=SDUQYLNIPVEERB-QPPQHZFASA-N COLLISIONENERGY: 15 FORMULA: C11H15N1O4S1 RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA066552; CAS 123732-85-4; PUBCHEM CID; INCHIKEY BFSZJLBDHMMCAH-UHFFFAOYSA-N; CHEMSPIDER 17340099; Comment: PrecursorMz=256.0649, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 79.9571 3 256.0655 999 NAME: Propachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 256.0649 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=JZUFKLXOESDKRF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C11H15N1O4S1 RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA066553; CAS 123732-85-4; PUBCHEM CID; INCHIKEY BFSZJLBDHMMCAH-UHFFFAOYSA-N; CHEMSPIDER 17340099; Comment: PrecursorMz=256.0649, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 5 76.9704 16 79.9574 29 120.9606 60 214.0185 5 256.0657 999 NAME: Propachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 256.0649 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=JZUFKLXOESDKRF-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C11H15N1O4S1 RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA066554; CAS 123732-85-4; PUBCHEM CID; INCHIKEY BFSZJLBDHMMCAH-UHFFFAOYSA-N; CHEMSPIDER 17340099; Comment: PrecursorMz=256.0649, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 9 76.9704 229 79.9575 999 93.0346 30 119.9767 38 120.9604 855 134.098 80 162.0236 23 214.0181 54 256.0655 825 NAME: Propachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 256.0649 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=JZUFKLXOESDKRF-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C11H15N1O4S1 RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA066555; CAS 123732-85-4; PUBCHEM CID; INCHIKEY BFSZJLBDHMMCAH-UHFFFAOYSA-N; CHEMSPIDER 17340099; Comment: PrecursorMz=256.0649, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 8 76.9704 210 79.9575 999 93.0348 23 93.9727 12 119.9763 14 120.9604 304 134.0978 58 256.0639 23 NAME: Propachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 256.0649 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=JZUFKLXOESDKRF-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C11H15N1O4S1 RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA066556; CAS 123732-85-4; PUBCHEM CID; INCHIKEY BFSZJLBDHMMCAH-UHFFFAOYSA-N; CHEMSPIDER 17340099; Comment: PrecursorMz=256.0649, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 5 76.9704 197 79.9575 999 93.9732 14 120.9603 95 134.0976 22 NAME: Propachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 256.0649 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=JZUFKLXOESDKRF-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C11H15N1O4S1 RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA066557; CAS 123732-85-4; PUBCHEM CID; INCHIKEY BFSZJLBDHMMCAH-UHFFFAOYSA-N; CHEMSPIDER 17340099; Comment: PrecursorMz=256.0649, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 2 76.9705 168 79.9575 999 NAME: Propachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 256.0649 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=JZUFKLXOESDKRF-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C11H15N1O4S1 RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA066558; CAS 123732-85-4; PUBCHEM CID; INCHIKEY BFSZJLBDHMMCAH-UHFFFAOYSA-N; CHEMSPIDER 17340099; Comment: PrecursorMz=256.0649, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 256.0655 999 NAME: Propachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 256.0649 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=JZUFKLXOESDKRF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C11H15N1O4S1 RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA066559; CAS 123732-85-4; PUBCHEM CID; INCHIKEY BFSZJLBDHMMCAH-UHFFFAOYSA-N; CHEMSPIDER 17340099; Comment: PrecursorMz=256.0649, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 5 76.9703 10 79.9574 15 120.9603 56 214.0179 7 256.0655 999 NAME: Propachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 256.0649 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=JZUFKLXOESDKRF-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C11H15N1O4S1 RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA066560; CAS 123732-85-4; PUBCHEM CID; INCHIKEY BFSZJLBDHMMCAH-UHFFFAOYSA-N; CHEMSPIDER 17340099; Comment: PrecursorMz=256.0649, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 7 76.9703 245 79.9575 999 93.0346 31 120.9602 730 134.0974 79 214.018 67 256.0654 803 NAME: Propachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 256.0649 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=JZUFKLXOESDKRF-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C11H15N1O4S1 RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA066561; CAS 123732-85-4; PUBCHEM CID; INCHIKEY BFSZJLBDHMMCAH-UHFFFAOYSA-N; CHEMSPIDER 17340099; Comment: PrecursorMz=256.0649, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 4 76.9704 201 79.9574 999 120.9602 282 256.065 46 NAME: Propachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 256.0649 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=JZUFKLXOESDKRF-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C11H15N1O4S1 RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA066562; CAS 123732-85-4; PUBCHEM CID; INCHIKEY BFSZJLBDHMMCAH-UHFFFAOYSA-N; CHEMSPIDER 17340099; Comment: PrecursorMz=256.0649, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 3 76.9704 200 79.9575 999 120.9601 98 NAME: Propachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 256.0649 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=JZUFKLXOESDKRF-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C11H15N1O4S1 RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA066563; CAS 123732-85-4; PUBCHEM CID; INCHIKEY BFSZJLBDHMMCAH-UHFFFAOYSA-N; CHEMSPIDER 17340099; Comment: PrecursorMz=256.0649, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 2 76.9705 124 79.9575 999 NAME: Propachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 256.0649 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=JZUFKLXOESDKRF-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C11H15N1O4S1 RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA066564; CAS 123732-85-4; PUBCHEM CID; INCHIKEY BFSZJLBDHMMCAH-UHFFFAOYSA-N; CHEMSPIDER 17340099; Comment: PrecursorMz=256.0649, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 8 76.9704 28 79.9576 13 119.9762 12 120.9605 999 134.0976 17 162.0234 40 192.1031 11 214.0183 68 NAME: Simazine-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 182.1047 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=JZUFKLXOESDKRF-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C7H13N5O RETENTIONTIME: 3.3 IONMODE: Negative Links: MassBank EA066851; CAS 2599-11-3; PUBCHEM CID; INCHIKEY YQIXRXMOJFQVBV-UHFFFAOYSA-N; CHEMSPIDER 16505; Comment: PrecursorMz=182.1047, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 4 69.0458 268 111.0679 999 154.0735 667 182.1048 601 NAME: Simazine-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 182.1047 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=JZUFKLXOESDKRF-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C7H13N5O RETENTIONTIME: 3.3 IONMODE: Negative Links: MassBank EA066852; CAS 2599-11-3; PUBCHEM CID; INCHIKEY YQIXRXMOJFQVBV-UHFFFAOYSA-N; CHEMSPIDER 16505; Comment: PrecursorMz=182.1047, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 182.1048 999 NAME: Simazine-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 182.1047 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=UREBDLICKHMUKA-CXSFZGCWSA-N COLLISIONENERGY: 30 FORMULA: C7H13N5O RETENTIONTIME: 3.3 IONMODE: Negative Links: MassBank EA066853; CAS 2599-11-3; PUBCHEM CID; INCHIKEY YQIXRXMOJFQVBV-UHFFFAOYSA-N; CHEMSPIDER 16505; Comment: PrecursorMz=182.1047, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 4 69.0457 29 111.0675 37 154.0732 64 182.1043 999 NAME: Simazine-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 182.1047 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=UREBDLICKHMUKA-CXSFZGCWSA-N COLLISIONENERGY: 45 FORMULA: C7H13N5O RETENTIONTIME: 3.3 IONMODE: Negative Links: MassBank EA066854; CAS 2599-11-3; PUBCHEM CID; INCHIKEY YQIXRXMOJFQVBV-UHFFFAOYSA-N; CHEMSPIDER 16505; Comment: PrecursorMz=182.1047, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 4 69.0459 398 111.0676 454 154.0736 407 182.1047 999 NAME: Simazine-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 182.1047 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=UREBDLICKHMUKA-CXSFZGCWSA-N COLLISIONENERGY: 60 FORMULA: C7H13N5O RETENTIONTIME: 3.3 IONMODE: Negative Links: MassBank EA066855; CAS 2599-11-3; PUBCHEM CID; INCHIKEY YQIXRXMOJFQVBV-UHFFFAOYSA-N; CHEMSPIDER 16505; Comment: PrecursorMz=182.1047, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 4 69.0458 999 111.0677 347 154.0737 272 182.105 203 NAME: Simazine-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 182.1047 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=UREBDLICKHMUKA-CXSFZGCWSA-N COLLISIONENERGY: 75 FORMULA: C7H13N5O RETENTIONTIME: 3.3 IONMODE: Negative Links: MassBank EA066856; CAS 2599-11-3; PUBCHEM CID; INCHIKEY YQIXRXMOJFQVBV-UHFFFAOYSA-N; CHEMSPIDER 16505; Comment: PrecursorMz=182.1047, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 3 69.0457 999 111.068 106 182.1041 135 NAME: Simazine-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 182.1047 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=UREBDLICKHMUKA-CXSFZGCWSA-N COLLISIONENERGY: 90 FORMULA: C7H13N5O RETENTIONTIME: 3.3 IONMODE: Negative Links: MassBank EA066857; CAS 2599-11-3; PUBCHEM CID; INCHIKEY YQIXRXMOJFQVBV-UHFFFAOYSA-N; CHEMSPIDER 16505; Comment: PrecursorMz=182.1047, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 69.0459 999 NAME: Simazine-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 182.1047 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=UREBDLICKHMUKA-CXSFZGCWSA-N COLLISIONENERGY: 15 FORMULA: C7H13N5O RETENTIONTIME: 3.3 IONMODE: Negative Links: MassBank EA066858; CAS 2599-11-3; PUBCHEM CID; INCHIKEY YQIXRXMOJFQVBV-UHFFFAOYSA-N; CHEMSPIDER 16505; Comment: PrecursorMz=182.1047, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 154.0731 5 182.1047 999 NAME: Simazine-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 182.1047 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=UREBDLICKHMUKA-CXSFZGCWSA-N COLLISIONENERGY: 30 FORMULA: C7H13N5O RETENTIONTIME: 3.3 IONMODE: Negative Links: MassBank EA066859; CAS 2599-11-3; PUBCHEM CID; INCHIKEY YQIXRXMOJFQVBV-UHFFFAOYSA-N; CHEMSPIDER 16505; Comment: PrecursorMz=182.1047, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 4 69.0457 25 111.0677 51 154.0732 52 182.1046 999 NAME: Simazine-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 182.1047 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=UREBDLICKHMUKA-CXSFZGCWSA-N COLLISIONENERGY: 45 FORMULA: C7H13N5O RETENTIONTIME: 3.3 IONMODE: Negative Links: MassBank EA066860; CAS 2599-11-3; PUBCHEM CID; INCHIKEY YQIXRXMOJFQVBV-UHFFFAOYSA-N; CHEMSPIDER 16505; Comment: PrecursorMz=182.1047, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 4 69.0458 393 111.0676 424 154.0733 408 182.1045 999 NAME: Simazine-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 182.1047 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=UREBDLICKHMUKA-CXSFZGCWSA-N COLLISIONENERGY: 60 FORMULA: C7H13N5O RETENTIONTIME: 3.3 IONMODE: Negative Links: MassBank EA066861; CAS 2599-11-3; PUBCHEM CID; INCHIKEY YQIXRXMOJFQVBV-UHFFFAOYSA-N; CHEMSPIDER 16505; Comment: PrecursorMz=182.1047, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 3 69.0457 999 111.0677 472 154.0734 363 NAME: Simazine-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 182.1047 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=UREBDLICKHMUKA-CXSFZGCWSA-N COLLISIONENERGY: 75 FORMULA: C7H13N5O RETENTIONTIME: 3.3 IONMODE: Negative Links: MassBank EA066862; CAS 2599-11-3; PUBCHEM CID; INCHIKEY YQIXRXMOJFQVBV-UHFFFAOYSA-N; CHEMSPIDER 16505; Comment: PrecursorMz=182.1047, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 3 69.0458 999 111.0675 142 154.0729 115 NAME: Simazine-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 182.1047 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=UREBDLICKHMUKA-CXSFZGCWSA-N COLLISIONENERGY: 90 FORMULA: C7H13N5O RETENTIONTIME: 3.3 IONMODE: Negative Links: MassBank EA066863; CAS 2599-11-3; PUBCHEM CID; INCHIKEY YQIXRXMOJFQVBV-UHFFFAOYSA-N; CHEMSPIDER 16505; Comment: PrecursorMz=182.1047, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 69.0458 999 NAME: Terbutylazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 182.1047 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=UREBDLICKHMUKA-CXSFZGCWSA-N COLLISIONENERGY: 35 FORMULA: C7H13N5O RETENTIONTIME: 2.9 IONMODE: Negative Links: MassBank EA067251; CAS 66753-06-8; PUBCHEM CID; INCHIKEY NUISVCFZNCYUIM-UHFFFAOYSA-N; CHEMSPIDER 4957628; Comment: PrecursorMz=182.1047, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 6 83.0363 49 84.0204 137 97.0772 301 126.0423 924 139.0992 999 182.1047 332 NAME: Terbutylazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 182.1047 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=UREBDLICKHMUKA-CXSFZGCWSA-N COLLISIONENERGY: 15 FORMULA: C7H13N5O RETENTIONTIME: 2.9 IONMODE: Negative Links: MassBank EA067252; CAS 66753-06-8; PUBCHEM CID; INCHIKEY NUISVCFZNCYUIM-UHFFFAOYSA-N; CHEMSPIDER 4957628; Comment: PrecursorMz=182.1047, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 182.1047 999 NAME: Terbutylazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 182.1047 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=UREBDLICKHMUKA-CXSFZGCWSA-N COLLISIONENERGY: 30 FORMULA: C7H13N5O RETENTIONTIME: 2.9 IONMODE: Negative Links: MassBank EA067253; CAS 66753-06-8; PUBCHEM CID; INCHIKEY NUISVCFZNCYUIM-UHFFFAOYSA-N; CHEMSPIDER 4957628; Comment: PrecursorMz=182.1047, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 4 97.077 16 126.0422 39 139.0983 46 182.1048 999 NAME: Terbutylazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 182.1047 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=VHRSUDSXCMQTMA-PJHHCJLFSA-N COLLISIONENERGY: 45 FORMULA: C7H13N5O RETENTIONTIME: 2.9 IONMODE: Negative Links: MassBank EA067254; CAS 66753-06-8; PUBCHEM CID; INCHIKEY NUISVCFZNCYUIM-UHFFFAOYSA-N; CHEMSPIDER 4957628; Comment: PrecursorMz=182.1047, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 5 83.0363 31 97.077 271 126.0419 236 139.0988 310 182.1045 999 NAME: Terbutylazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 182.1047 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=VHRSUDSXCMQTMA-PJHHCJLFSA-N COLLISIONENERGY: 60 FORMULA: C7H13N5O RETENTIONTIME: 2.9 IONMODE: Negative Links: MassBank EA067255; CAS 66753-06-8; PUBCHEM CID; INCHIKEY NUISVCFZNCYUIM-UHFFFAOYSA-N; CHEMSPIDER 4957628; Comment: PrecursorMz=182.1047, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 5 83.0363 90 84.0203 117 97.0772 999 126.0423 420 139.0988 235 NAME: Terbutylazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 182.1047 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=VHRSUDSXCMQTMA-PJHHCJLFSA-N COLLISIONENERGY: 75 FORMULA: C7H13N5O RETENTIONTIME: 2.9 IONMODE: Negative Links: MassBank EA067256; CAS 66753-06-8; PUBCHEM CID; INCHIKEY NUISVCFZNCYUIM-UHFFFAOYSA-N; CHEMSPIDER 4957628; Comment: PrecursorMz=182.1047, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 3 83.0362 192 97.0771 999 139.0996 61 NAME: Terbutylazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 182.1047 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=VHRSUDSXCMQTMA-PJHHCJLFSA-N COLLISIONENERGY: 90 FORMULA: C7H13N5O RETENTIONTIME: 2.9 IONMODE: Negative Links: MassBank EA067257; CAS 66753-06-8; PUBCHEM CID; INCHIKEY NUISVCFZNCYUIM-UHFFFAOYSA-N; CHEMSPIDER 4957628; Comment: PrecursorMz=182.1047, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 3 81.0459 140 83.0361 123 97.077 999 NAME: Terbutylazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 182.1047 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=VHRSUDSXCMQTMA-PJHHCJLFSA-N COLLISIONENERGY: 15 FORMULA: C7H13N5O RETENTIONTIME: 2.9 IONMODE: Negative Links: MassBank EA067258; CAS 66753-06-8; PUBCHEM CID; INCHIKEY NUISVCFZNCYUIM-UHFFFAOYSA-N; CHEMSPIDER 4957628; Comment: PrecursorMz=182.1047, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 126.0427 8 182.1046 999 NAME: Terbutylazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 182.1047 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=VHRSUDSXCMQTMA-PJHHCJLFSA-N COLLISIONENERGY: 30 FORMULA: C7H13N5O RETENTIONTIME: 2.9 IONMODE: Negative Links: MassBank EA067259; CAS 66753-06-8; PUBCHEM CID; INCHIKEY NUISVCFZNCYUIM-UHFFFAOYSA-N; CHEMSPIDER 4957628; Comment: PrecursorMz=182.1047, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 4 97.0769 24 126.0421 42 139.0991 59 182.1047 999 NAME: Terbutylazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 182.1047 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=VHRSUDSXCMQTMA-PJHHCJLFSA-N COLLISIONENERGY: 45 FORMULA: C7H13N5O RETENTIONTIME: 2.9 IONMODE: Negative Links: MassBank EA067260; CAS 66753-06-8; PUBCHEM CID; INCHIKEY NUISVCFZNCYUIM-UHFFFAOYSA-N; CHEMSPIDER 4957628; Comment: PrecursorMz=182.1047, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 5 84.0203 64 97.0771 333 126.0421 267 139.0988 323 182.1047 999 NAME: Terbutylazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 182.1047 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=VHRSUDSXCMQTMA-PJHHCJLFSA-N COLLISIONENERGY: 60 FORMULA: C7H13N5O RETENTIONTIME: 2.9 IONMODE: Negative Links: MassBank EA067261; CAS 66753-06-8; PUBCHEM CID; INCHIKEY NUISVCFZNCYUIM-UHFFFAOYSA-N; CHEMSPIDER 4957628; Comment: PrecursorMz=182.1047, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 4 84.0205 69 97.0771 999 126.0421 454 139.0988 200 NAME: Terbutylazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 182.1047 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=VHRSUDSXCMQTMA-PJHHCJLFSA-N COLLISIONENERGY: 75 FORMULA: C7H13N5O RETENTIONTIME: 2.9 IONMODE: Negative Links: MassBank EA067262; CAS 66753-06-8; PUBCHEM CID; INCHIKEY NUISVCFZNCYUIM-UHFFFAOYSA-N; CHEMSPIDER 4957628; Comment: PrecursorMz=182.1047, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 3 81.046 79 97.0771 999 126.042 135 NAME: 4-Trifluoromethylphenol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 161.022 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: Oc1ccc(C(F)(F)F)cc1 INCHI: InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H INCHIKEY: InChIKey=VHRSUDSXCMQTMA-PJHHCJLFSA-N COLLISIONENERGY: 35 FORMULA: C7H5F3O RETENTIONTIME: 8.9 IONMODE: Negative Links: MassBank EA067351; CAS 402-45-9; PUBCHEM CID; INCHIKEY BAYGVMXZJBFEMB-UHFFFAOYSA-N; CHEMSPIDER 61191; Comment: PrecursorMz=161.022, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 141.0156 88 161.0222 999 NAME: 4-Trifluoromethylphenol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 161.022 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: Oc1ccc(C(F)(F)F)cc1 INCHI: InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H INCHIKEY: InChIKey=VHRSUDSXCMQTMA-PJHHCJLFSA-N COLLISIONENERGY: 15 FORMULA: C7H5F3O RETENTIONTIME: 8.9 IONMODE: Negative Links: MassBank EA067352; CAS 402-45-9; PUBCHEM CID; INCHIKEY BAYGVMXZJBFEMB-UHFFFAOYSA-N; CHEMSPIDER 61191; Comment: PrecursorMz=161.022, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 161.022 999 NAME: 4-Trifluoromethylphenol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 161.022 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: Oc1ccc(C(F)(F)F)cc1 INCHI: InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H INCHIKEY: InChIKey=VHRSUDSXCMQTMA-PJHHCJLFSA-N COLLISIONENERGY: 30 FORMULA: C7H5F3O RETENTIONTIME: 8.9 IONMODE: Negative Links: MassBank EA067353; CAS 402-45-9; PUBCHEM CID; INCHIKEY BAYGVMXZJBFEMB-UHFFFAOYSA-N; CHEMSPIDER 61191; Comment: PrecursorMz=161.022, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 161.0217 999 NAME: 4-Trifluoromethylphenol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 161.022 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: Oc1ccc(C(F)(F)F)cc1 INCHI: InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H INCHIKEY: InChIKey=VHRSUDSXCMQTMA-PJHHCJLFSA-N COLLISIONENERGY: 45 FORMULA: C7H5F3O RETENTIONTIME: 8.9 IONMODE: Negative Links: MassBank EA067354; CAS 402-45-9; PUBCHEM CID; INCHIKEY BAYGVMXZJBFEMB-UHFFFAOYSA-N; CHEMSPIDER 61191; Comment: PrecursorMz=161.022, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 141.0157 39 161.0218 999 NAME: 4-Trifluoromethylphenol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 161.022 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: Oc1ccc(C(F)(F)F)cc1 INCHI: InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H INCHIKEY: InChIKey=VHRSUDSXCMQTMA-PJHHCJLFSA-N COLLISIONENERGY: 60 FORMULA: C7H5F3O RETENTIONTIME: 8.9 IONMODE: Negative Links: MassBank EA067355; CAS 402-45-9; PUBCHEM CID; INCHIKEY BAYGVMXZJBFEMB-UHFFFAOYSA-N; CHEMSPIDER 61191; Comment: PrecursorMz=161.022, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 4 121.0092 126 139.0207 19 141.0155 146 161.0217 999 NAME: 4-Trifluoromethylphenol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 161.022 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: Oc1ccc(C(F)(F)F)cc1 INCHI: InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H INCHIKEY: InChIKey=AAOVKJBEBIDNHE-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C7H5F3O RETENTIONTIME: 8.9 IONMODE: Negative Links: MassBank EA067356; CAS 402-45-9; PUBCHEM CID; INCHIKEY BAYGVMXZJBFEMB-UHFFFAOYSA-N; CHEMSPIDER 61191; Comment: PrecursorMz=161.022, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 6 73.0082 93 93.0142 61 121.0094 809 139.02 55 141.0157 365 161.0225 999 NAME: 4-Trifluoromethylphenol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 161.022 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: Oc1ccc(C(F)(F)F)cc1 INCHI: InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H INCHIKEY: InChIKey=AAOVKJBEBIDNHE-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C7H5F3O RETENTIONTIME: 8.9 IONMODE: Negative Links: MassBank EA067357; CAS 402-45-9; PUBCHEM CID; INCHIKEY BAYGVMXZJBFEMB-UHFFFAOYSA-N; CHEMSPIDER 61191; Comment: PrecursorMz=161.022, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 4 73.0084 199 93.0145 74 121.0095 999 141.0159 195 NAME: 4-Trifluoromethylphenol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 161.022 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: Oc1ccc(C(F)(F)F)cc1 INCHI: InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H INCHIKEY: InChIKey=AAOVKJBEBIDNHE-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C7H5F3O RETENTIONTIME: 8.9 IONMODE: Negative Links: MassBank EA067358; CAS 402-45-9; PUBCHEM CID; INCHIKEY BAYGVMXZJBFEMB-UHFFFAOYSA-N; CHEMSPIDER 61191; Comment: PrecursorMz=161.022, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 161.0219 999 NAME: 4-Trifluoromethylphenol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 161.022 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: Oc1ccc(C(F)(F)F)cc1 INCHI: InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H INCHIKEY: InChIKey=AAOVKJBEBIDNHE-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C7H5F3O RETENTIONTIME: 8.9 IONMODE: Negative Links: MassBank EA067359; CAS 402-45-9; PUBCHEM CID; INCHIKEY BAYGVMXZJBFEMB-UHFFFAOYSA-N; CHEMSPIDER 61191; Comment: PrecursorMz=161.022, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 161.0219 999 NAME: 4-Trifluoromethylphenol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 161.022 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: Oc1ccc(C(F)(F)F)cc1 INCHI: InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H INCHIKEY: InChIKey=AAOVKJBEBIDNHE-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C7H5F3O RETENTIONTIME: 8.9 IONMODE: Negative Links: MassBank EA067360; CAS 402-45-9; PUBCHEM CID; INCHIKEY BAYGVMXZJBFEMB-UHFFFAOYSA-N; CHEMSPIDER 61191; Comment: PrecursorMz=161.022, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 4 121.0093 7 139.0201 6 141.0156 26 161.0219 999 NAME: 4-Trifluoromethylphenol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 161.022 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: Oc1ccc(C(F)(F)F)cc1 INCHI: InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H INCHIKEY: InChIKey=AAOVKJBEBIDNHE-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C7H5F3O RETENTIONTIME: 8.9 IONMODE: Negative Links: MassBank EA067361; CAS 402-45-9; PUBCHEM CID; INCHIKEY BAYGVMXZJBFEMB-UHFFFAOYSA-N; CHEMSPIDER 61191; Comment: PrecursorMz=161.022, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 4 121.0094 145 139.0199 37 141.0156 190 161.0217 999 NAME: 4-Trifluoromethylphenol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 161.022 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: Oc1ccc(C(F)(F)F)cc1 INCHI: InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H INCHIKEY: InChIKey=AAOVKJBEBIDNHE-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C7H5F3O RETENTIONTIME: 8.9 IONMODE: Negative Links: MassBank EA067362; CAS 402-45-9; PUBCHEM CID; INCHIKEY BAYGVMXZJBFEMB-UHFFFAOYSA-N; CHEMSPIDER 61191; Comment: PrecursorMz=161.022, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 5 73.0085 53 121.0094 921 139.0195 52 141.0157 390 161.022 999 NAME: 4-Trifluoromethylphenol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 161.022 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: Oc1ccc(C(F)(F)F)cc1 INCHI: InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H INCHIKEY: InChIKey=AAOVKJBEBIDNHE-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C7H5F3O RETENTIONTIME: 8.9 IONMODE: Negative Links: MassBank EA067363; CAS 402-45-9; PUBCHEM CID; INCHIKEY BAYGVMXZJBFEMB-UHFFFAOYSA-N; CHEMSPIDER 61191; Comment: PrecursorMz=161.022, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 5 73.0083 216 93.0143 81 121.0093 999 141.0155 192 161.0224 283 NAME: Atenolol acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 266.1398 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=AAOVKJBEBIDNHE-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C14H21N1O4 RETENTIONTIME: 3.9 IONMODE: Negative Links: MassBank EA069751; CAS 56392-14-4; PUBCHEM CID; INCHIKEY PUQIRTNPJRFRCZ-UHFFFAOYSA-N; CHEMSPIDER 56653; Comment: PrecursorMz=266.1398, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 3 107.0504 984 121.0661 128 222.1499 999 NAME: Atenolol acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 266.1398 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=AAOVKJBEBIDNHE-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C14H21N1O4 RETENTIONTIME: 3.9 IONMODE: Negative Links: MassBank EA069753; CAS 56392-14-4; PUBCHEM CID; INCHIKEY PUQIRTNPJRFRCZ-UHFFFAOYSA-N; CHEMSPIDER 56653; Comment: PrecursorMz=266.1398, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 222.1498 999 NAME: Chloridazone-desphenyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 143.997 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=AAOVKJBEBIDNHE-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C4H4ClN3O RETENTIONTIME: 1.2 IONMODE: Negative Links: MassBank EA069852; CAS 6339-19-1; PUBCHEM CID; INCHIKEY FEWPCPCEGBPTAL-UHFFFAOYSA-N; CHEMSPIDER 86506; Comment: PrecursorMz=143.997, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 143.997 999 NAME: Chloridazone-desphenyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 143.997 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=AAOVKJBEBIDNHE-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C4H4ClN3O RETENTIONTIME: 1.2 IONMODE: Negative Links: MassBank EA069853; CAS 6339-19-1; PUBCHEM CID; INCHIKEY FEWPCPCEGBPTAL-UHFFFAOYSA-N; CHEMSPIDER 86506; Comment: PrecursorMz=143.997, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 143.9968 999 NAME: Chloridazone-desphenyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 143.997 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=AAOVKJBEBIDNHE-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C4H4ClN3O RETENTIONTIME: 1.2 IONMODE: Negative Links: MassBank EA069854; CAS 6339-19-1; PUBCHEM CID; INCHIKEY FEWPCPCEGBPTAL-UHFFFAOYSA-N; CHEMSPIDER 86506; Comment: PrecursorMz=143.997, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 108.0207 55 143.9969 999 NAME: Chloridazone-desphenyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 143.997 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=AAOVKJBEBIDNHE-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C4H4ClN3O RETENTIONTIME: 1.2 IONMODE: Negative Links: MassBank EA069855; CAS 6339-19-1; PUBCHEM CID; INCHIKEY FEWPCPCEGBPTAL-UHFFFAOYSA-N; CHEMSPIDER 86506; Comment: PrecursorMz=143.997, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 143.9967 999 NAME: Chloridazone-desphenyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 143.997 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=WLOBUUJURNEQCL-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C4H4ClN3O RETENTIONTIME: 1.2 IONMODE: Negative Links: MassBank EA069858; CAS 6339-19-1; PUBCHEM CID; INCHIKEY FEWPCPCEGBPTAL-UHFFFAOYSA-N; CHEMSPIDER 86506; Comment: PrecursorMz=143.997, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 143.9969 999 NAME: Chloridazone-desphenyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 143.997 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=WLOBUUJURNEQCL-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C4H4ClN3O RETENTIONTIME: 1.2 IONMODE: Negative Links: MassBank EA069859; CAS 6339-19-1; PUBCHEM CID; INCHIKEY FEWPCPCEGBPTAL-UHFFFAOYSA-N; CHEMSPIDER 86506; Comment: PrecursorMz=143.997, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 143.9968 999 NAME: Chloridazone-desphenyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 143.997 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=WLOBUUJURNEQCL-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C4H4ClN3O RETENTIONTIME: 1.2 IONMODE: Negative Links: MassBank EA069860; CAS 6339-19-1; PUBCHEM CID; INCHIKEY FEWPCPCEGBPTAL-UHFFFAOYSA-N; CHEMSPIDER 86506; Comment: PrecursorMz=143.997, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 108.02 60 143.9969 999 NAME: Chloridazone-desphenyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 143.997 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=WLOBUUJURNEQCL-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C4H4ClN3O RETENTIONTIME: 1.2 IONMODE: Negative Links: MassBank EA069861; CAS 6339-19-1; PUBCHEM CID; INCHIKEY FEWPCPCEGBPTAL-UHFFFAOYSA-N; CHEMSPIDER 86506; Comment: PrecursorMz=143.997, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 143.9968 999 NAME: Chloridazone-methyl-desphenyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 158.0127 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=WLOBUUJURNEQCL-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C5H6ClN3O RETENTIONTIME: 2.1 IONMODE: Negative Links: MassBank EA069952; CAS 17254-80-7; PUBCHEM CID; INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N; CHEMSPIDER 516658; Comment: PrecursorMz=158.0127, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 158.0124 999 NAME: Chloridazone-methyl-desphenyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 158.0127 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=WLOBUUJURNEQCL-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C5H6ClN3O RETENTIONTIME: 2.1 IONMODE: Negative Links: MassBank EA069953; CAS 17254-80-7; PUBCHEM CID; INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N; CHEMSPIDER 516658; Comment: PrecursorMz=158.0127, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 158.0126 999 NAME: Chloridazone-methyl-desphenyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 158.0127 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=WLOBUUJURNEQCL-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C5H6ClN3O RETENTIONTIME: 2.1 IONMODE: Negative Links: MassBank EA069959; CAS 17254-80-7; PUBCHEM CID; INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N; CHEMSPIDER 516658; Comment: PrecursorMz=158.0127, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 158.0126 999 NAME: Ritalinic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 218.1187 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: 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=WLOBUUJURNEQCL-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C13H17NO2 RETENTIONTIME: 4.8 IONMODE: Negative Links: MassBank EA070151; CAS 19395-41-6; PUBCHEM CID; INCHIKEY INGSNVSERUZOAK-UHFFFAOYSA-N; CHEMSPIDER 78360; Comment: PrecursorMz=218.1187, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 174.1289 999 NAME: Ritalinic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 218.1187 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: 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=WLOBUUJURNEQCL-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C13H17NO2 RETENTIONTIME: 4.8 IONMODE: Negative Links: MassBank EA070152; CAS 19395-41-6; PUBCHEM CID; INCHIKEY INGSNVSERUZOAK-UHFFFAOYSA-N; CHEMSPIDER 78360; Comment: PrecursorMz=218.1187, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 174.1295 999 NAME: Ritalinic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 218.1187 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: 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=WLOBUUJURNEQCL-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C13H17NO2 RETENTIONTIME: 4.8 IONMODE: Negative Links: MassBank EA070153; CAS 19395-41-6; PUBCHEM CID; INCHIKEY INGSNVSERUZOAK-UHFFFAOYSA-N; CHEMSPIDER 78360; Comment: PrecursorMz=218.1187, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 174.1283 999 NAME: Ritalinic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 218.1187 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: 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=WLOBUUJURNEQCL-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C13H17NO2 RETENTIONTIME: 4.8 IONMODE: Negative Links: MassBank EA070158; CAS 19395-41-6; PUBCHEM CID; INCHIKEY INGSNVSERUZOAK-UHFFFAOYSA-N; CHEMSPIDER 78360; Comment: PrecursorMz=218.1187, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 174.1289 999 NAME: Ritalinic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 218.1187 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: 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=WLOBUUJURNEQCL-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C13H17NO2 RETENTIONTIME: 4.8 IONMODE: Negative Links: MassBank EA070159; CAS 19395-41-6; PUBCHEM CID; INCHIKEY INGSNVSERUZOAK-UHFFFAOYSA-N; CHEMSPIDER 78360; Comment: PrecursorMz=218.1187, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 174.1285 999 NAME: Sucralose; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 395.0073 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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(C1C(C(C(C(O1)OC2(C(C(C(O2)CCl)O)O)CCl)O)O)Cl)O INCHI: InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1 INCHIKEY: InChIKey=WLOBUUJURNEQCL-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C12H19Cl3O8 RETENTIONTIME: 4.4 IONMODE: Negative Links: MassBank EA070351; CAS 56038-13-2; KEGG C12285; PUBCHEM CID; INCHIKEY BAQAVOSOZGMPRM-QBMZZYIRSA-N; CHEMSPIDER 64561; Comment: PrecursorMz=395.0073, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 359.03 999 NAME: Sucralose; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 395.0073 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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(C1C(C(C(C(O1)OC2(C(C(C(O2)CCl)O)O)CCl)O)O)Cl)O INCHI: InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1 INCHIKEY: InChIKey=WLOBUUJURNEQCL-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C12H19Cl3O8 RETENTIONTIME: 4.4 IONMODE: Negative Links: MassBank EA070352; CAS 56038-13-2; KEGG C12285; PUBCHEM CID; INCHIKEY BAQAVOSOZGMPRM-QBMZZYIRSA-N; CHEMSPIDER 64561; Comment: PrecursorMz=395.0073, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 395.0071 999 NAME: Sucralose; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 395.0073 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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(C1C(C(C(C(O1)OC2(C(C(C(O2)CCl)O)O)CCl)O)O)Cl)O INCHI: InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1 INCHIKEY: InChIKey=FIRDBEQIJQERSE-QPPQHZFASA-N COLLISIONENERGY: 15 FORMULA: C12H19Cl3O8 RETENTIONTIME: 4.4 IONMODE: Negative Links: MassBank EA070358; CAS 56038-13-2; KEGG C12285; PUBCHEM CID; INCHIKEY BAQAVOSOZGMPRM-QBMZZYIRSA-N; CHEMSPIDER 64561; Comment: PrecursorMz=395.0073, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 395.0073 999 NAME: Sucralose; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 395.0073 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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(C1C(C(C(C(O1)OC2(C(C(C(O2)CCl)O)O)CCl)O)O)Cl)O INCHI: InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1 INCHIKEY: InChIKey=FIRDBEQIJQERSE-QPPQHZFASA-N COLLISIONENERGY: 35 FORMULA: C12H19Cl3O8 RETENTIONTIME: 4.4 IONMODE: Negative Links: MassBank EA070364; CAS 56038-13-2; KEGG C12285; PUBCHEM CID; INCHIKEY BAQAVOSOZGMPRM-QBMZZYIRSA-N; CHEMSPIDER 64561; Comment: PrecursorMz=395.0073, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 359.0301 999 NAME: Metazachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 322.0867 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(N(C1=C(C=CC=C1C)C)CN2C=CC=N2)CS(O)(=O)=O INCHI: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) INCHIKEY: InChIKey=FIRDBEQIJQERSE-QPPQHZFASA-N COLLISIONENERGY: 35 FORMULA: C14H17N3O4S RETENTIONTIME: 5.5 IONMODE: Negative Links: MassBank EA070551; CAS 172960-62-2; INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N; CHEMSPIDER 28290254; Comment: PrecursorMz=322.0867, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 8 76.9704 10 119.9766 6 120.0818 8 120.9604 999 130.0664 41 148.0771 269 188.998 8 242.0496 442 NAME: Metazachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 322.0867 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(N(C1=C(C=CC=C1C)C)CN2C=CC=N2)CS(O)(=O)=O INCHI: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) INCHIKEY: InChIKey=FIRDBEQIJQERSE-QPPQHZFASA-N COLLISIONENERGY: 15 FORMULA: C14H17N3O4S RETENTIONTIME: 5.5 IONMODE: Negative Links: MassBank EA070552; CAS 172960-62-2; INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N; CHEMSPIDER 28290254; Comment: PrecursorMz=322.0867, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 322.0871 999 NAME: Metazachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 322.0867 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(N(C1=C(C=CC=C1C)C)CN2C=CC=N2)CS(O)(=O)=O INCHI: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) INCHIKEY: InChIKey=FIRDBEQIJQERSE-QPPQHZFASA-N COLLISIONENERGY: 30 FORMULA: C14H17N3O4S RETENTIONTIME: 5.5 IONMODE: Negative Links: MassBank EA070553; CAS 172960-62-2; INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N; CHEMSPIDER 28290254; Comment: PrecursorMz=322.0867, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 7 67.0299 12 76.9704 30 79.9578 6 120.9604 156 148.077 84 242.0496 42 322.0871 999 NAME: Metazachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 322.0867 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(N(C1=C(C=CC=C1C)C)CN2C=CC=N2)CS(O)(=O)=O INCHI: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) INCHIKEY: InChIKey=FIRDBEQIJQERSE-QPPQHZFASA-N COLLISIONENERGY: 45 FORMULA: C14H17N3O4S RETENTIONTIME: 5.5 IONMODE: Negative Links: MassBank EA070554; CAS 172960-62-2; INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N; CHEMSPIDER 28290254; Comment: PrecursorMz=322.0867, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 9 67.0303 160 76.9704 288 79.9574 214 94.981 34 120.9604 999 130.0664 110 148.0771 951 242.0496 222 322.0874 219 NAME: Metazachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 322.0867 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(N(C1=C(C=CC=C1C)C)CN2C=CC=N2)CS(O)(=O)=O INCHI: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) INCHIKEY: InChIKey=FIRDBEQIJQERSE-QPPQHZFASA-N COLLISIONENERGY: 60 FORMULA: C14H17N3O4S RETENTIONTIME: 5.5 IONMODE: Negative Links: MassBank EA070555; CAS 172960-62-2; INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N; CHEMSPIDER 28290254; Comment: PrecursorMz=322.0867, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 10 67.0302 323 76.9703 665 79.9574 635 93.9733 60 94.9809 95 120.0821 314 120.9603 999 130.0664 515 148.0771 965 242.0487 49 NAME: Metazachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 322.0867 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(N(C1=C(C=CC=C1C)C)CN2C=CC=N2)CS(O)(=O)=O INCHI: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) INCHIKEY: InChIKey=FIRDBEQIJQERSE-QPPQHZFASA-N COLLISIONENERGY: 75 FORMULA: C14H17N3O4S RETENTIONTIME: 5.5 IONMODE: Negative Links: MassBank EA070556; CAS 172960-62-2; INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N; CHEMSPIDER 28290254; Comment: PrecursorMz=322.0867, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 8 67.0303 558 76.9704 958 79.9575 999 93.9732 118 120.0821 555 120.9604 571 130.0665 830 148.0771 411 NAME: Metazachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 322.0867 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(N(C1=C(C=CC=C1C)C)CN2C=CC=N2)CS(O)(=O)=O INCHI: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) INCHIKEY: InChIKey=FIRDBEQIJQERSE-QPPQHZFASA-N COLLISIONENERGY: 90 FORMULA: C14H17N3O4S RETENTIONTIME: 5.5 IONMODE: Negative Links: MassBank EA070557; CAS 172960-62-2; INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N; CHEMSPIDER 28290254; Comment: PrecursorMz=322.0867, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 7 67.0302 608 76.9703 849 79.9574 999 93.973 162 120.0822 261 120.9606 118 130.0665 675 NAME: Metazachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 322.0867 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(N(C1=C(C=CC=C1C)C)CN2C=CC=N2)CS(O)(=O)=O INCHI: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) INCHIKEY: InChIKey=FIRDBEQIJQERSE-QPPQHZFASA-N COLLISIONENERGY: 15 FORMULA: C14H17N3O4S RETENTIONTIME: 5.5 IONMODE: Negative Links: MassBank EA070558; CAS 172960-62-2; INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N; CHEMSPIDER 28290254; Comment: PrecursorMz=322.0867, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 322.087 999 NAME: Metazachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 322.0867 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(N(C1=C(C=CC=C1C)C)CN2C=CC=N2)CS(O)(=O)=O INCHI: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) INCHIKEY: InChIKey=FIRDBEQIJQERSE-QPPQHZFASA-N COLLISIONENERGY: 30 FORMULA: C14H17N3O4S RETENTIONTIME: 5.5 IONMODE: Negative Links: MassBank EA070559; CAS 172960-62-2; INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N; CHEMSPIDER 28290254; Comment: PrecursorMz=322.0867, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 5 76.9703 31 120.9602 136 148.077 74 242.0493 34 322.0868 999 NAME: Metazachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 322.0867 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(N(C1=C(C=CC=C1C)C)CN2C=CC=N2)CS(O)(=O)=O INCHI: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) INCHIKEY: InChIKey=FIRDBEQIJQERSE-QPPQHZFASA-N COLLISIONENERGY: 45 FORMULA: C14H17N3O4S RETENTIONTIME: 5.5 IONMODE: Negative Links: MassBank EA070560; CAS 172960-62-2; INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N; CHEMSPIDER 28290254; Comment: PrecursorMz=322.0867, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 9 67.0302 169 76.9703 271 79.9574 183 120.0819 35 120.9602 999 130.0664 101 148.077 922 242.0491 231 322.0866 236 NAME: Metazachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 322.0867 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(N(C1=C(C=CC=C1C)C)CN2C=CC=N2)CS(O)(=O)=O INCHI: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) INCHIKEY: InChIKey=FIRDBEQIJQERSE-QPPQHZFASA-N COLLISIONENERGY: 60 FORMULA: C14H17N3O4S RETENTIONTIME: 5.5 IONMODE: Negative Links: MassBank EA070561; CAS 172960-62-2; INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N; CHEMSPIDER 28290254; Comment: PrecursorMz=322.0867, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 8 67.0303 320 76.9703 596 79.9574 588 94.9812 113 120.0819 242 120.9602 890 130.0664 376 148.077 999 NAME: Metazachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 322.0867 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(N(C1=C(C=CC=C1C)C)CN2C=CC=N2)CS(O)(=O)=O INCHI: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) INCHIKEY: InChIKey=FIRDBEQIJQERSE-QPPQHZFASA-N COLLISIONENERGY: 75 FORMULA: C14H17N3O4S RETENTIONTIME: 5.5 IONMODE: Negative Links: MassBank EA070562; CAS 172960-62-2; INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N; CHEMSPIDER 28290254; Comment: PrecursorMz=322.0867, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 8 67.0302 418 76.9704 689 79.9575 999 93.973 139 120.0821 484 120.9606 374 130.0663 847 148.0768 334 NAME: Metazachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 322.0867 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(N(C1=C(C=CC=C1C)C)CN2C=CC=N2)CS(O)(=O)=O INCHI: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) INCHIKEY: InChIKey=MMSWXJSQCAEDLK-UHFFFAOYNA-N COLLISIONENERGY: 90 FORMULA: C14H17N3O4S RETENTIONTIME: 5.5 IONMODE: Negative Links: MassBank EA070563; CAS 172960-62-2; INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N; CHEMSPIDER 28290254; Comment: PrecursorMz=322.0867, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 5 67.0303 505 76.9704 999 79.9574 842 120.0814 229 130.0668 625 NAME: Metazachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 322.0867 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(N(C1=C(C=CC=C1C)C)CN2C=CC=N2)CS(O)(=O)=O INCHI: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) INCHIKEY: InChIKey=MMSWXJSQCAEDLK-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C14H17N3O4S RETENTIONTIME: 5.5 IONMODE: Negative Links: MassBank EA070564; CAS 172960-62-2; INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N; CHEMSPIDER 28290254; Comment: PrecursorMz=322.0867, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 7 76.9706 5 119.9757 2 120.9603 999 130.0664 17 148.0769 205 188.9982 7 242.0494 365 NAME: Metazachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 272.1041 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MMSWXJSQCAEDLK-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C14H15N3O3 RETENTIONTIME: 5.5 IONMODE: Negative Links: MassBank EA070652; INCHIKEY PHMHHVKFXZNTKU-UHFFFAOYSA-N; CHEMSPIDER 24721983; Comment: PrecursorMz=272.1041, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 67.0303 999 272.1041 22 NAME: Metazachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 272.1041 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MMSWXJSQCAEDLK-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C14H15N3O3 RETENTIONTIME: 5.5 IONMODE: Negative Links: MassBank EA070653; INCHIKEY PHMHHVKFXZNTKU-UHFFFAOYSA-N; CHEMSPIDER 24721983; Comment: PrecursorMz=272.1041, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 67.0303 999 NAME: Metazachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 272.1041 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MMSWXJSQCAEDLK-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C14H15N3O3 RETENTIONTIME: 5.5 IONMODE: Negative Links: MassBank EA070654; INCHIKEY PHMHHVKFXZNTKU-UHFFFAOYSA-N; CHEMSPIDER 24721983; Comment: PrecursorMz=272.1041, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 1 67.0303 999 NAME: Metazachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 272.1041 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MMSWXJSQCAEDLK-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C14H15N3O3 RETENTIONTIME: 5.5 IONMODE: Negative Links: MassBank EA070655; INCHIKEY PHMHHVKFXZNTKU-UHFFFAOYSA-N; CHEMSPIDER 24721983; Comment: PrecursorMz=272.1041, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 67.0302 999 NAME: Metazachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 272.1041 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MMSWXJSQCAEDLK-UHFFFAOYNA-N COLLISIONENERGY: 75 FORMULA: C14H15N3O3 RETENTIONTIME: 5.5 IONMODE: Negative Links: MassBank EA070656; INCHIKEY PHMHHVKFXZNTKU-UHFFFAOYSA-N; CHEMSPIDER 24721983; Comment: PrecursorMz=272.1041, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 67.0303 999 NAME: Metazachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 272.1041 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MMSWXJSQCAEDLK-UHFFFAOYNA-N COLLISIONENERGY: 90 FORMULA: C14H15N3O3 RETENTIONTIME: 5.5 IONMODE: Negative Links: MassBank EA070657; INCHIKEY PHMHHVKFXZNTKU-UHFFFAOYSA-N; CHEMSPIDER 24721983; Comment: PrecursorMz=272.1041, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 67.0303 999 NAME: Metazachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 272.1041 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MMSWXJSQCAEDLK-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C14H15N3O3 RETENTIONTIME: 5.5 IONMODE: Negative Links: MassBank EA070658; INCHIKEY PHMHHVKFXZNTKU-UHFFFAOYSA-N; CHEMSPIDER 24721983; Comment: PrecursorMz=272.1041, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 67.0303 999 272.1044 21 NAME: Metazachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 272.1041 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MMSWXJSQCAEDLK-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C14H15N3O3 RETENTIONTIME: 5.5 IONMODE: Negative Links: MassBank EA070659; INCHIKEY PHMHHVKFXZNTKU-UHFFFAOYSA-N; CHEMSPIDER 24721983; Comment: PrecursorMz=272.1041, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 67.0303 999 NAME: Metazachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 272.1041 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MMSWXJSQCAEDLK-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C14H15N3O3 RETENTIONTIME: 5.5 IONMODE: Negative Links: MassBank EA070660; INCHIKEY PHMHHVKFXZNTKU-UHFFFAOYSA-N; CHEMSPIDER 24721983; Comment: PrecursorMz=272.1041, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 1 67.0303 999 NAME: Metazachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 272.1041 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MMSWXJSQCAEDLK-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C14H15N3O3 RETENTIONTIME: 5.5 IONMODE: Negative Links: MassBank EA070661; INCHIKEY PHMHHVKFXZNTKU-UHFFFAOYSA-N; CHEMSPIDER 24721983; Comment: PrecursorMz=272.1041, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 67.0303 999 NAME: Metazachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 272.1041 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MMSWXJSQCAEDLK-UHFFFAOYNA-N COLLISIONENERGY: 75 FORMULA: C14H15N3O3 RETENTIONTIME: 5.5 IONMODE: Negative Links: MassBank EA070662; INCHIKEY PHMHHVKFXZNTKU-UHFFFAOYSA-N; CHEMSPIDER 24721983; Comment: PrecursorMz=272.1041, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 67.0303 999 NAME: Metazachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 272.1041 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MMSWXJSQCAEDLK-UHFFFAOYNA-N COLLISIONENERGY: 90 FORMULA: C14H15N3O3 RETENTIONTIME: 5.5 IONMODE: Negative Links: MassBank EA070663; INCHIKEY PHMHHVKFXZNTKU-UHFFFAOYSA-N; CHEMSPIDER 24721983; Comment: PrecursorMz=272.1041, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 67.0303 999 NAME: 3,5-Dibromo-4-hydroxybenzoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 292.8454 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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)c1cc(c(O)c(Br)c1)Br INCHI: InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12) INCHIKEY: InChIKey=SUQHIQRIIBKNOR-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C7H4Br2O3 RETENTIONTIME: 7.3 IONMODE: Negative Links: MassBank EA080451; CAS 3337-62-0; CHEBI 1395; KEGG C03925; PUBCHEM CID; INCHIKEY PHWAJJWKNLWZGJ-UHFFFAOYSA-N; CHEMSPIDER 69309; Comment: PrecursorMz=292.8454, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 248.8555 999 NAME: 3,5-Dibromo-4-hydroxybenzoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 292.8454 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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)c1cc(c(O)c(Br)c1)Br INCHI: InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12) INCHIKEY: InChIKey=SUQHIQRIIBKNOR-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C7H4Br2O3 RETENTIONTIME: 7.3 IONMODE: Negative Links: MassBank EA080452; CAS 3337-62-0; CHEBI 1395; KEGG C03925; PUBCHEM CID; INCHIKEY PHWAJJWKNLWZGJ-UHFFFAOYSA-N; CHEMSPIDER 69309; Comment: PrecursorMz=292.8454, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 248.8558 16 292.8451 999 NAME: 3,5-Dibromo-4-hydroxybenzoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 292.8454 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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)c1cc(c(O)c(Br)c1)Br INCHI: InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12) INCHIKEY: InChIKey=SUQHIQRIIBKNOR-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C7H4Br2O3 RETENTIONTIME: 7.3 IONMODE: Negative Links: MassBank EA080453; CAS 3337-62-0; CHEBI 1395; KEGG C03925; PUBCHEM CID; INCHIKEY PHWAJJWKNLWZGJ-UHFFFAOYSA-N; CHEMSPIDER 69309; Comment: PrecursorMz=292.8454, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 3 78.9189 79 248.8555 615 292.8452 999 NAME: 3,5-Dibromo-4-hydroxybenzoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 292.8454 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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)c1cc(c(O)c(Br)c1)Br INCHI: InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12) INCHIKEY: InChIKey=SUQHIQRIIBKNOR-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C7H4Br2O3 RETENTIONTIME: 7.3 IONMODE: Negative Links: MassBank EA080454; CAS 3337-62-0; CHEBI 1395; KEGG C03925; PUBCHEM CID; INCHIKEY PHWAJJWKNLWZGJ-UHFFFAOYSA-N; CHEMSPIDER 69309; Comment: PrecursorMz=292.8454, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 3 78.9187 626 248.8552 999 292.845 230 NAME: 3,5-Dibromo-4-hydroxybenzoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 292.8454 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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)c1cc(c(O)c(Br)c1)Br INCHI: InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12) INCHIKEY: InChIKey=SUQHIQRIIBKNOR-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C7H4Br2O3 RETENTIONTIME: 7.3 IONMODE: Negative Links: MassBank EA080455; CAS 3337-62-0; CHEBI 1395; KEGG C03925; PUBCHEM CID; INCHIKEY PHWAJJWKNLWZGJ-UHFFFAOYSA-N; CHEMSPIDER 69309; Comment: PrecursorMz=292.8454, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 2 78.9189 999 248.8557 327 NAME: 3,5-Dibromo-4-hydroxybenzoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 292.8454 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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)c1cc(c(O)c(Br)c1)Br INCHI: InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12) INCHIKEY: InChIKey=SUQHIQRIIBKNOR-UHFFFAOYNA-N COLLISIONENERGY: 75 FORMULA: C7H4Br2O3 RETENTIONTIME: 7.3 IONMODE: Negative Links: MassBank EA080456; CAS 3337-62-0; CHEBI 1395; KEGG C03925; PUBCHEM CID; INCHIKEY PHWAJJWKNLWZGJ-UHFFFAOYSA-N; CHEMSPIDER 69309; Comment: PrecursorMz=292.8454, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 2 78.9188 999 248.8562 52 NAME: 3,5-Dibromo-4-hydroxybenzoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 292.8454 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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)c1cc(c(O)c(Br)c1)Br INCHI: InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12) INCHIKEY: InChIKey=SUQHIQRIIBKNOR-UHFFFAOYNA-N COLLISIONENERGY: 90 FORMULA: C7H4Br2O3 RETENTIONTIME: 7.3 IONMODE: Negative Links: MassBank EA080457; CAS 3337-62-0; CHEBI 1395; KEGG C03925; PUBCHEM CID; INCHIKEY PHWAJJWKNLWZGJ-UHFFFAOYSA-N; CHEMSPIDER 69309; Comment: PrecursorMz=292.8454, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 78.9188 999 NAME: 3,5-Dibromo-4-hydroxybenzoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 292.8454 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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)c1cc(c(O)c(Br)c1)Br INCHI: InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12) INCHIKEY: InChIKey=SUQHIQRIIBKNOR-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C7H4Br2O3 RETENTIONTIME: 7.3 IONMODE: Negative Links: MassBank EA080458; CAS 3337-62-0; CHEBI 1395; KEGG C03925; PUBCHEM CID; INCHIKEY PHWAJJWKNLWZGJ-UHFFFAOYSA-N; CHEMSPIDER 69309; Comment: PrecursorMz=292.8454, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 248.8565 16 292.845 999 NAME: 3,5-Dibromo-4-hydroxybenzoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 292.8454 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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)c1cc(c(O)c(Br)c1)Br INCHI: InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12) INCHIKEY: InChIKey=SUQHIQRIIBKNOR-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C7H4Br2O3 RETENTIONTIME: 7.3 IONMODE: Negative Links: MassBank EA080459; CAS 3337-62-0; CHEBI 1395; KEGG C03925; PUBCHEM CID; INCHIKEY PHWAJJWKNLWZGJ-UHFFFAOYSA-N; CHEMSPIDER 69309; Comment: PrecursorMz=292.8454, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 3 78.9188 101 248.8552 618 292.845 999 NAME: 3,5-Dibromo-4-hydroxybenzoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 292.8454 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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)c1cc(c(O)c(Br)c1)Br INCHI: InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12) INCHIKEY: InChIKey=SUQHIQRIIBKNOR-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C7H4Br2O3 RETENTIONTIME: 7.3 IONMODE: Negative Links: MassBank EA080460; CAS 3337-62-0; CHEBI 1395; KEGG C03925; PUBCHEM CID; INCHIKEY PHWAJJWKNLWZGJ-UHFFFAOYSA-N; CHEMSPIDER 69309; Comment: PrecursorMz=292.8454, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 4 78.9188 429 189.8264 20 248.8554 999 292.8449 205 NAME: 3,5-Dibromo-4-hydroxybenzoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 292.8454 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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)c1cc(c(O)c(Br)c1)Br INCHI: InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12) INCHIKEY: InChIKey=SUQHIQRIIBKNOR-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C7H4Br2O3 RETENTIONTIME: 7.3 IONMODE: Negative Links: MassBank EA080461; CAS 3337-62-0; CHEBI 1395; KEGG C03925; PUBCHEM CID; INCHIKEY PHWAJJWKNLWZGJ-UHFFFAOYSA-N; CHEMSPIDER 69309; Comment: PrecursorMz=292.8454, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 2 78.9188 999 248.8554 420 NAME: 3,5-Dibromo-4-hydroxybenzoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 292.8454 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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)c1cc(c(O)c(Br)c1)Br INCHI: InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12) INCHIKEY: InChIKey=SUQHIQRIIBKNOR-UHFFFAOYNA-N COLLISIONENERGY: 75 FORMULA: C7H4Br2O3 RETENTIONTIME: 7.3 IONMODE: Negative Links: MassBank EA080462; CAS 3337-62-0; CHEBI 1395; KEGG C03925; PUBCHEM CID; INCHIKEY PHWAJJWKNLWZGJ-UHFFFAOYSA-N; CHEMSPIDER 69309; Comment: PrecursorMz=292.8454, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 3 78.9188 999 189.8272 46 248.8552 81 NAME: 3,5-Dibromo-4-hydroxybenzoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 292.8454 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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)c1cc(c(O)c(Br)c1)Br INCHI: InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12) INCHIKEY: InChIKey=SUQHIQRIIBKNOR-UHFFFAOYNA-N COLLISIONENERGY: 90 FORMULA: C7H4Br2O3 RETENTIONTIME: 7.3 IONMODE: Negative Links: MassBank EA080463; CAS 3337-62-0; CHEBI 1395; KEGG C03925; PUBCHEM CID; INCHIKEY PHWAJJWKNLWZGJ-UHFFFAOYSA-N; CHEMSPIDER 69309; Comment: PrecursorMz=292.8454, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 78.9189 999 NAME: 3,5-Dibromo-4-hydroxybenzoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 292.8454 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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)c1cc(c(O)c(Br)c1)Br INCHI: InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12) INCHIKEY: InChIKey=SUQHIQRIIBKNOR-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C7H4Br2O3 RETENTIONTIME: 7.3 IONMODE: Negative Links: MassBank EA080464; CAS 3337-62-0; CHEBI 1395; KEGG C03925; PUBCHEM CID; INCHIKEY PHWAJJWKNLWZGJ-UHFFFAOYSA-N; CHEMSPIDER 69309; Comment: PrecursorMz=292.8454, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 248.8553 999 NAME: Dimethachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 300.0911 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ZOCSXAVNDGMNBV-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C13H19NO5S RETENTIONTIME: 5.9 IONMODE: Negative Links: MassBank EA253551; INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N; CHEMSPIDER 28290251; Comment: PrecursorMz=300.0911, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 13 76.9702 12 119.9764 6 120.96 999 130.0658 8 144.0815 10 146.0974 95 162.9943 11 178.018 62 178.1236 22 186.0925 5 204.1027 35 236.1287 7 268.0647 65 NAME: Dimethachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 300.0911 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ZOCSXAVNDGMNBV-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C13H19NO5S RETENTIONTIME: 5.9 IONMODE: Negative Links: MassBank EA253552; INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N; CHEMSPIDER 28290251; Comment: PrecursorMz=300.0911, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 300.091 999 NAME: Dimethachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 300.0911 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ZOCSXAVNDGMNBV-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C13H19NO5S RETENTIONTIME: 5.9 IONMODE: Negative Links: MassBank EA253553; INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N; CHEMSPIDER 28290251; Comment: PrecursorMz=300.0911, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 5 76.97 15 79.9571 39 120.96 62 146.0979 6 300.0908 999 NAME: Dimethachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 300.0911 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ZOCSXAVNDGMNBV-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C13H19NO5S RETENTIONTIME: 5.9 IONMODE: Negative Links: MassBank EA253554; INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N; CHEMSPIDER 28290251; Comment: PrecursorMz=300.0911, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 9 76.9702 153 79.9573 999 120.96 498 121.0658 36 130.0665 16 146.0975 59 178.0182 30 178.1236 38 300.091 545 NAME: Dimethachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 300.0911 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ZOCSXAVNDGMNBV-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C13H19NO5S RETENTIONTIME: 5.9 IONMODE: Negative Links: MassBank EA253555; INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N; CHEMSPIDER 28290251; Comment: PrecursorMz=300.0911, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 8 76.9702 122 79.9573 999 119.9762 21 120.96 210 121.0658 29 130.0664 20 144.0823 15 146.0975 24 NAME: Dimethachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 300.0911 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ZOCSXAVNDGMNBV-UHFFFAOYNA-N COLLISIONENERGY: 75 FORMULA: C13H19NO5S RETENTIONTIME: 5.9 IONMODE: Negative Links: MassBank EA253556; INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N; CHEMSPIDER 28290251; Comment: PrecursorMz=300.0911, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 7 76.9702 100 79.9573 999 119.9759 19 120.9602 48 121.0656 26 130.0661 23 144.082 13 NAME: Dimethachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 300.0911 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ZOCSXAVNDGMNBV-UHFFFAOYNA-N COLLISIONENERGY: 90 FORMULA: C13H19NO5S RETENTIONTIME: 5.9 IONMODE: Negative Links: MassBank EA253557; INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N; CHEMSPIDER 28290251; Comment: PrecursorMz=300.0911, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 3 76.9703 92 79.9573 999 121.0662 18 NAME: Dimethachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 300.0911 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ZOCSXAVNDGMNBV-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C13H19NO5S RETENTIONTIME: 5.9 IONMODE: Negative Links: MassBank EA253558; INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N; CHEMSPIDER 28290251; Comment: PrecursorMz=300.0911, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 300.0909 999 NAME: Dimethachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 300.0911 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ZOCSXAVNDGMNBV-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C13H19NO5S RETENTIONTIME: 5.9 IONMODE: Negative Links: MassBank EA253559; INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N; CHEMSPIDER 28290251; Comment: PrecursorMz=300.0911, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 6 76.9701 10 79.9572 26 120.96 45 121.0656 3 146.0979 3 300.091 999 NAME: Dimethachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 300.0911 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ZOCSXAVNDGMNBV-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C13H19NO5S RETENTIONTIME: 5.9 IONMODE: Negative Links: MassBank EA253560; INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N; CHEMSPIDER 28290251; Comment: PrecursorMz=300.0911, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 10 76.9701 123 79.9573 999 120.9599 394 121.0657 22 130.0659 21 144.0826 12 146.0974 56 178.0172 17 178.1234 34 300.0906 433 NAME: Dimethachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 300.0911 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ZOCSXAVNDGMNBV-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C13H19NO5S RETENTIONTIME: 5.9 IONMODE: Negative Links: MassBank EA253561; INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N; CHEMSPIDER 28290251; Comment: PrecursorMz=300.0911, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 8 76.9701 94 79.9573 999 119.976 15 120.96 132 121.0659 26 130.0662 12 146.0975 21 300.09 10 NAME: Dimethachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 300.0911 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ZOCSXAVNDGMNBV-UHFFFAOYNA-N COLLISIONENERGY: 75 FORMULA: C13H19NO5S RETENTIONTIME: 5.9 IONMODE: Negative Links: MassBank EA253562; INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N; CHEMSPIDER 28290251; Comment: PrecursorMz=300.0911, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 3 76.9702 96 79.9573 999 120.9599 43 NAME: Dimethachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 300.0911 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ZOCSXAVNDGMNBV-UHFFFAOYNA-N COLLISIONENERGY: 90 FORMULA: C13H19NO5S RETENTIONTIME: 5.9 IONMODE: Negative Links: MassBank EA253563; INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N; CHEMSPIDER 28290251; Comment: PrecursorMz=300.0911, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 2 76.9701 53 79.9573 999 NAME: Dimethachlor ESA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 300.0911 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ZOCSXAVNDGMNBV-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C13H19NO5S RETENTIONTIME: 5.9 IONMODE: Negative Links: MassBank EA253564; INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N; CHEMSPIDER 28290251; Comment: PrecursorMz=300.0911, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 13 76.9702 7 79.9574 1 120.96 999 130.066 3 144.0816 3 146.0973 75 162.9946 4 178.0177 38 178.1236 11 186.0915 1 204.1025 14 236.1296 3 268.0647 34 NAME: Dimethachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 250.1085 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=FQXWEKADCSXYOC-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C13H17NO4 RETENTIONTIME: 6.3 IONMODE: Negative Links: MassBank EA253651; CAS 1086384-49-7; INCHIKEY MHGMSAFPNAKIRZ-UHFFFAOYSA-N; CHEMSPIDER 28290253; Comment: PrecursorMz=250.1085, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 146.098 2 178.124 999 NAME: Dimethachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 250.1085 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=FQXWEKADCSXYOC-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C13H17NO4 RETENTIONTIME: 6.3 IONMODE: Negative Links: MassBank EA253652; CAS 1086384-49-7; INCHIKEY MHGMSAFPNAKIRZ-UHFFFAOYSA-N; CHEMSPIDER 28290253; Comment: PrecursorMz=250.1085, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 6 120.0815 2 130.0662 14 144.0818 25 146.0974 46 178.1237 999 250.1085 80 NAME: Dimethachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 250.1085 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=FQXWEKADCSXYOC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C13H17NO4 RETENTIONTIME: 6.3 IONMODE: Negative Links: MassBank EA253653; CAS 1086384-49-7; INCHIKEY MHGMSAFPNAKIRZ-UHFFFAOYSA-N; CHEMSPIDER 28290253; Comment: PrecursorMz=250.1085, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 5 120.0818 6 130.0661 39 144.0819 59 146.0974 90 178.1238 999 NAME: Dimethachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 250.1085 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=FQXWEKADCSXYOC-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C13H17NO4 RETENTIONTIME: 6.3 IONMODE: Negative Links: MassBank EA253654; CAS 1086384-49-7; INCHIKEY MHGMSAFPNAKIRZ-UHFFFAOYSA-N; CHEMSPIDER 28290253; Comment: PrecursorMz=250.1085, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 8 120.0819 77 130.0662 460 132.0822 18 142.0663 23 144.0818 366 146.0974 327 161.0849 25 178.1237 999 NAME: Dimethachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 250.1085 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=FQXWEKADCSXYOC-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C13H17NO4 RETENTIONTIME: 6.3 IONMODE: Negative Links: MassBank EA253655; CAS 1086384-49-7; INCHIKEY MHGMSAFPNAKIRZ-UHFFFAOYSA-N; CHEMSPIDER 28290253; Comment: PrecursorMz=250.1085, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 6 120.0821 149 130.0662 999 142.0656 110 144.0818 444 146.0971 102 178.1238 156 NAME: Dimethachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 250.1085 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=FQXWEKADCSXYOC-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C13H17NO4 RETENTIONTIME: 6.3 IONMODE: Negative Links: MassBank EA253656; CAS 1086384-49-7; INCHIKEY MHGMSAFPNAKIRZ-UHFFFAOYSA-N; CHEMSPIDER 28290253; Comment: PrecursorMz=250.1085, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 4 120.0817 135 130.0661 999 142.0665 70 144.0817 328 NAME: Dimethachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 250.1085 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=FQXWEKADCSXYOC-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C13H17NO4 RETENTIONTIME: 6.3 IONMODE: Negative Links: MassBank EA253657; CAS 1086384-49-7; INCHIKEY MHGMSAFPNAKIRZ-UHFFFAOYSA-N; CHEMSPIDER 28290253; Comment: PrecursorMz=250.1085, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 2 130.0661 999 144.0815 196 NAME: Dimethachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 250.1085 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=FQXWEKADCSXYOC-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C13H17NO4 RETENTIONTIME: 6.3 IONMODE: Negative Links: MassBank EA253658; CAS 1086384-49-7; INCHIKEY MHGMSAFPNAKIRZ-UHFFFAOYSA-N; CHEMSPIDER 28290253; Comment: PrecursorMz=250.1085, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 6 120.0818 2 130.066 11 144.0816 22 146.0974 37 178.1238 999 250.1082 64 NAME: Dimethachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 250.1085 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=FQXWEKADCSXYOC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C13H17NO4 RETENTIONTIME: 6.3 IONMODE: Negative Links: MassBank EA253659; CAS 1086384-49-7; INCHIKEY MHGMSAFPNAKIRZ-UHFFFAOYSA-N; CHEMSPIDER 28290253; Comment: PrecursorMz=250.1085, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 7 120.0818 3 130.066 35 142.0658 2 144.0816 49 146.0974 84 161.0848 3 178.1238 999 NAME: Dimethachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 250.1085 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=FQXWEKADCSXYOC-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C13H17NO4 RETENTIONTIME: 6.3 IONMODE: Negative Links: MassBank EA253660; CAS 1086384-49-7; INCHIKEY MHGMSAFPNAKIRZ-UHFFFAOYSA-N; CHEMSPIDER 28290253; Comment: PrecursorMz=250.1085, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 8 120.0817 47 130.0661 413 132.0819 13 142.0662 38 144.0817 364 146.0974 305 161.0843 18 178.1236 999 NAME: Dimethachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 250.1085 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=FQXWEKADCSXYOC-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C13H17NO4 RETENTIONTIME: 6.3 IONMODE: Negative Links: MassBank EA253661; CAS 1086384-49-7; INCHIKEY MHGMSAFPNAKIRZ-UHFFFAOYSA-N; CHEMSPIDER 28290253; Comment: PrecursorMz=250.1085, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 6 120.0817 173 130.066 999 142.0662 104 144.0817 610 146.097 187 178.124 165 NAME: Dimethachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 250.1085 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=FQXWEKADCSXYOC-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C13H17NO4 RETENTIONTIME: 6.3 IONMODE: Negative Links: MassBank EA253662; CAS 1086384-49-7; INCHIKEY MHGMSAFPNAKIRZ-UHFFFAOYSA-N; CHEMSPIDER 28290253; Comment: PrecursorMz=250.1085, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 3 120.0818 188 130.0659 999 144.0815 368 NAME: Dimethachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 250.1085 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=FQXWEKADCSXYOC-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C13H17NO4 RETENTIONTIME: 6.3 IONMODE: Negative Links: MassBank EA253663; CAS 1086384-49-7; INCHIKEY MHGMSAFPNAKIRZ-UHFFFAOYSA-N; CHEMSPIDER 28290253; Comment: PrecursorMz=250.1085, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 2 130.0661 999 144.0815 258 NAME: Dimethachlor OXA; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 250.1085 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=FQXWEKADCSXYOC-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C13H17NO4 RETENTIONTIME: 6.3 IONMODE: Negative Links: MassBank EA253664; CAS 1086384-49-7; INCHIKEY MHGMSAFPNAKIRZ-UHFFFAOYSA-N; CHEMSPIDER 28290253; Comment: PrecursorMz=250.1085, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 146.0976 1 178.1239 999 NAME: Cilastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 357.149 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=UWMXVJVTKRSOPW-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C16H26N2O5S RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA255551; CAS 82009-34-5; KEGG D07698; PUBCHEM CID; INCHIKEY DHSUYTOATWAVLW-WFVMDLQDSA-N; CHEMSPIDER 4940183; Comment: PrecursorMz=357.149, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 10 112.0767 12 113.0432 4 156.0855 13 192.1394 13 200.0749 3 226.1273 877 270.1171 55 295.1488 16 313.1593 999 339.1387 30 NAME: Cilastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 357.149 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=UWMXVJVTKRSOPW-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C16H26N2O5S RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA255552; CAS 82009-34-5; KEGG D07698; PUBCHEM CID; INCHIKEY DHSUYTOATWAVLW-WFVMDLQDSA-N; CHEMSPIDER 4940183; Comment: PrecursorMz=357.149, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 3 226.128 6 313.1605 15 357.1493 999 NAME: Cilastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 357.149 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=UWMXVJVTKRSOPW-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C16H26N2O5S RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA255553; CAS 82009-34-5; KEGG D07698; PUBCHEM CID; INCHIKEY DHSUYTOATWAVLW-WFVMDLQDSA-N; CHEMSPIDER 4940183; Comment: PrecursorMz=357.149, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 8 112.0767 97 113.0426 15 192.1392 47 226.1272 999 270.1165 65 295.148 13 313.1589 181 357.1492 236 NAME: Cilastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 357.149 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=UWMXVJVTKRSOPW-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C16H26N2O5S RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA255554; CAS 82009-34-5; KEGG D07698; PUBCHEM CID; INCHIKEY DHSUYTOATWAVLW-WFVMDLQDSA-N; CHEMSPIDER 4940183; Comment: PrecursorMz=357.149, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 4 112.0768 509 130.0702 115 192.1393 279 226.1273 999 NAME: Cilastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 357.149 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=UWMXVJVTKRSOPW-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C16H26N2O5S RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA255555; CAS 82009-34-5; KEGG D07698; PUBCHEM CID; INCHIKEY DHSUYTOATWAVLW-WFVMDLQDSA-N; CHEMSPIDER 4940183; Comment: PrecursorMz=357.149, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 2 112.0769 963 130.0695 999 NAME: Cilastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 357.149 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=UWMXVJVTKRSOPW-UHFFFAOYNA-N COLLISIONENERGY: 75 FORMULA: C16H26N2O5S RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA255556; CAS 82009-34-5; KEGG D07698; PUBCHEM CID; INCHIKEY DHSUYTOATWAVLW-WFVMDLQDSA-N; CHEMSPIDER 4940183; Comment: PrecursorMz=357.149, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 130.0699 999 NAME: Cilastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 357.149 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=UWMXVJVTKRSOPW-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C16H26N2O5S RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA255558; CAS 82009-34-5; KEGG D07698; PUBCHEM CID; INCHIKEY DHSUYTOATWAVLW-WFVMDLQDSA-N; CHEMSPIDER 4940183; Comment: PrecursorMz=357.149, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 313.1594 23 357.1491 999 NAME: Cilastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 357.149 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=UWMXVJVTKRSOPW-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C16H26N2O5S RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA255559; CAS 82009-34-5; KEGG D07698; PUBCHEM CID; INCHIKEY DHSUYTOATWAVLW-WFVMDLQDSA-N; CHEMSPIDER 4940183; Comment: PrecursorMz=357.149, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 6 112.0763 50 192.1394 37 226.1271 999 270.1169 75 313.1593 179 357.1485 228 NAME: Cilastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 357.149 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=UWMXVJVTKRSOPW-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C16H26N2O5S RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA255560; CAS 82009-34-5; KEGG D07698; PUBCHEM CID; INCHIKEY DHSUYTOATWAVLW-WFVMDLQDSA-N; CHEMSPIDER 4940183; Comment: PrecursorMz=357.149, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 4 112.0768 457 130.0698 211 192.1393 306 226.1272 999 NAME: Cilastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 357.149 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=UWMXVJVTKRSOPW-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C16H26N2O5S RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA255561; CAS 82009-34-5; KEGG D07698; PUBCHEM CID; INCHIKEY DHSUYTOATWAVLW-WFVMDLQDSA-N; CHEMSPIDER 4940183; Comment: PrecursorMz=357.149, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 130.0699 999 NAME: Cilastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 357.149 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=UWMXVJVTKRSOPW-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C16H26N2O5S RETENTIONTIME: 5.2 IONMODE: Negative Links: MassBank EA255564; CAS 82009-34-5; KEGG D07698; PUBCHEM CID; INCHIKEY DHSUYTOATWAVLW-WFVMDLQDSA-N; CHEMSPIDER 4940183; Comment: PrecursorMz=357.149, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 8 156.085 8 192.1392 6 200.0749 3 226.1269 813 270.1167 43 295.1485 10 313.1589 999 339.1381 19 NAME: 5-Fluorouracil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 129.0106 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=UWMXVJVTKRSOPW-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C4H3FN2O2 RETENTIONTIME: 1 IONMODE: Negative Links: MassBank EA256652; CAS 51-21-8; CHEBI 46345; KEGG C07649; PUBCHEM CID; INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N; CHEMSPIDER 3268; Comment: PrecursorMz=129.0106, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 129.0109 999 NAME: 5-Fluorouracil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 129.0106 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=UWMXVJVTKRSOPW-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C4H3FN2O2 RETENTIONTIME: 1 IONMODE: Negative Links: MassBank EA256653; CAS 51-21-8; CHEBI 46345; KEGG C07649; PUBCHEM CID; INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N; CHEMSPIDER 3268; Comment: PrecursorMz=129.0106, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 129.0108 999 NAME: 5-Fluorouracil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 129.0106 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=UWMXVJVTKRSOPW-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C4H3FN2O2 RETENTIONTIME: 1 IONMODE: Negative Links: MassBank EA256654; CAS 51-21-8; CHEBI 46345; KEGG C07649; PUBCHEM CID; INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N; CHEMSPIDER 3268; Comment: PrecursorMz=129.0106, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 1 129.0107 999 NAME: 5-Fluorouracil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 129.0106 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=YHXISWVBGDMDLQ-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C4H3FN2O2 RETENTIONTIME: 1 IONMODE: Negative Links: MassBank EA256655; CAS 51-21-8; CHEBI 46345; KEGG C07649; PUBCHEM CID; INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N; CHEMSPIDER 3268; Comment: PrecursorMz=129.0106, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 129.0106 999 NAME: 5-Fluorouracil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 129.0106 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=YHXISWVBGDMDLQ-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C4H3FN2O2 RETENTIONTIME: 1 IONMODE: Negative Links: MassBank EA256656; CAS 51-21-8; CHEBI 46345; KEGG C07649; PUBCHEM CID; INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N; CHEMSPIDER 3268; Comment: PrecursorMz=129.0106, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 129.0103 999 NAME: 5-Fluorouracil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 129.0106 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=YHXISWVBGDMDLQ-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C4H3FN2O2 RETENTIONTIME: 1 IONMODE: Negative Links: MassBank EA256657; CAS 51-21-8; CHEBI 46345; KEGG C07649; PUBCHEM CID; INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N; CHEMSPIDER 3268; Comment: PrecursorMz=129.0106, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 2 58.994 405 129.0106 999 NAME: 5-Fluorouracil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 129.0106 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=YHXISWVBGDMDLQ-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C4H3FN2O2 RETENTIONTIME: 1 IONMODE: Negative Links: MassBank EA256658; CAS 51-21-8; CHEBI 46345; KEGG C07649; PUBCHEM CID; INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N; CHEMSPIDER 3268; Comment: PrecursorMz=129.0106, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 129.0105 999 NAME: 5-Fluorouracil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 129.0106 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=YHXISWVBGDMDLQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C4H3FN2O2 RETENTIONTIME: 1 IONMODE: Negative Links: MassBank EA256659; CAS 51-21-8; CHEBI 46345; KEGG C07649; PUBCHEM CID; INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N; CHEMSPIDER 3268; Comment: PrecursorMz=129.0106, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 129.0106 999 NAME: 5-Fluorouracil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 129.0106 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=YHXISWVBGDMDLQ-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C4H3FN2O2 RETENTIONTIME: 1 IONMODE: Negative Links: MassBank EA256660; CAS 51-21-8; CHEBI 46345; KEGG C07649; PUBCHEM CID; INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N; CHEMSPIDER 3268; Comment: PrecursorMz=129.0106, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 1 129.0106 999 NAME: 5-Fluorouracil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 129.0106 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=YHXISWVBGDMDLQ-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C4H3FN2O2 RETENTIONTIME: 1 IONMODE: Negative Links: MassBank EA256661; CAS 51-21-8; CHEBI 46345; KEGG C07649; PUBCHEM CID; INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N; CHEMSPIDER 3268; Comment: PrecursorMz=129.0106, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 129.0105 999 NAME: 5-Fluorouracil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 129.0106 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=YHXISWVBGDMDLQ-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C4H3FN2O2 RETENTIONTIME: 1 IONMODE: Negative Links: MassBank EA256662; CAS 51-21-8; CHEBI 46345; KEGG C07649; PUBCHEM CID; INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N; CHEMSPIDER 3268; Comment: PrecursorMz=129.0106, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 2 58.9941 69 129.0103 999 NAME: 5-Fluorouracil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 129.0106 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=YHXISWVBGDMDLQ-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C4H3FN2O2 RETENTIONTIME: 1 IONMODE: Negative Links: MassBank EA256663; CAS 51-21-8; CHEBI 46345; KEGG C07649; PUBCHEM CID; INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N; CHEMSPIDER 3268; Comment: PrecursorMz=129.0106, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 58.9939 999 NAME: Valsartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 434.2198 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=YHXISWVBGDMDLQ-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C24H29N5O3 RETENTIONTIME: 11 IONMODE: Negative Links: MassBank EA258351; CAS 137862-53-4; KEGG D00400; PUBCHEM CID; INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N; CHEMSPIDER 54833; Comment: PrecursorMz=434.2198, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 18 141.1285 3 156.1397 2 178.0784 1 179.0866 90 192.0816 10 200.1298 2 235.0985 2 248.1455 1 294.1496 26 304.156 29 307.1445 15 322.1553 3 350.1619 999 362.2226 5 390.229 14 391.2023 189 406.2129 9 416.2084 22 NAME: Valsartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 434.2198 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=YHXISWVBGDMDLQ-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C24H29N5O3 RETENTIONTIME: 11 IONMODE: Negative Links: MassBank EA258352; CAS 137862-53-4; KEGG D00400; PUBCHEM CID; INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N; CHEMSPIDER 54833; Comment: PrecursorMz=434.2198, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 3 350.1636 18 391.2008 8 434.2203 999 NAME: Valsartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 434.2198 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=YHXISWVBGDMDLQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C24H29N5O3 RETENTIONTIME: 11 IONMODE: Negative Links: MassBank EA258353; CAS 137862-53-4; KEGG D00400; PUBCHEM CID; INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N; CHEMSPIDER 54833; Comment: PrecursorMz=434.2198, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 13 116.0718 159 141.1282 76 156.1395 90 179.0866 999 192.0818 109 235.0988 143 276.151 50 294.1497 26 304.1565 240 307.1463 69 350.1623 463 391.2018 70 434.2193 152 NAME: Valsartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 434.2198 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=YHXISWVBGDMDLQ-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C24H29N5O3 RETENTIONTIME: 11 IONMODE: Negative Links: MassBank EA258354; CAS 137862-53-4; KEGG D00400; PUBCHEM CID; INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N; CHEMSPIDER 54833; Comment: PrecursorMz=434.2198, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 12 100.077 32 116.0718 160 141.1281 48 156.1395 102 178.0788 71 179.0866 999 192.082 148 193.066 48 195.0452 22 235.0987 62 276.1506 92 307.1459 21 NAME: Valsartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 434.2198 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=YHXISWVBGDMDLQ-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C24H29N5O3 RETENTIONTIME: 11 IONMODE: Negative Links: MassBank EA258355; CAS 137862-53-4; KEGG D00400; PUBCHEM CID; INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N; CHEMSPIDER 54833; Comment: PrecursorMz=434.2198, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 7 116.0721 154 156.1398 108 178.0793 170 179.0868 999 193.066 120 206.0855 78 207.093 92 NAME: Valsartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 434.2198 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PYZRQGJRPPTADH-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C24H29N5O3 RETENTIONTIME: 11 IONMODE: Negative Links: MassBank EA258356; CAS 137862-53-4; KEGG D00400; PUBCHEM CID; INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N; CHEMSPIDER 54833; Comment: PrecursorMz=434.2198, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 179.0865 999 NAME: Valsartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 434.2198 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PYZRQGJRPPTADH-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C24H29N5O3 RETENTIONTIME: 11 IONMODE: Negative Links: MassBank EA258358; CAS 137862-53-4; KEGG D00400; PUBCHEM CID; INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N; CHEMSPIDER 54833; Comment: PrecursorMz=434.2198, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 4 179.0873 11 350.1621 23 391.2009 7 434.2197 999 NAME: Valsartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 434.2198 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PYZRQGJRPPTADH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C24H29N5O3 RETENTIONTIME: 11 IONMODE: Negative Links: MassBank EA258359; CAS 137862-53-4; KEGG D00400; PUBCHEM CID; INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N; CHEMSPIDER 54833; Comment: PrecursorMz=434.2198, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 19 116.0718 108 141.1286 116 156.1394 98 178.0792 19 179.0866 999 192.082 123 200.1296 16 207.0931 22 235.0988 145 248.1449 23 276.1499 58 294.1494 28 304.1564 216 307.1451 55 332.1981 24 350.162 476 390.2311 34 391.2028 130 434.2199 130 NAME: Valsartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 434.2198 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PYZRQGJRPPTADH-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C24H29N5O3 RETENTIONTIME: 11 IONMODE: Negative Links: MassBank EA258360; CAS 137862-53-4; KEGG D00400; PUBCHEM CID; INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N; CHEMSPIDER 54833; Comment: PrecursorMz=434.2198, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 16 100.0766 21 116.0716 103 141.1284 51 156.1394 99 178.0788 62 179.0867 999 192.0816 115 193.0662 27 195.0454 28 206.0851 18 207.0929 39 235.0986 55 276.1509 52 307.1455 25 332.1984 17 350.1513 33 NAME: Valsartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 434.2198 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PYZRQGJRPPTADH-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C24H29N5O3 RETENTIONTIME: 11 IONMODE: Negative Links: MassBank EA258361; CAS 137862-53-4; KEGG D00400; PUBCHEM CID; INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N; CHEMSPIDER 54833; Comment: PrecursorMz=434.2198, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 7 116.0716 135 178.0788 157 179.0868 999 192.0816 95 193.0658 135 195.0451 85 350.1494 103 NAME: Valsartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 434.2198 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PYZRQGJRPPTADH-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C24H29N5O3 RETENTIONTIME: 11 IONMODE: Negative Links: MassBank EA258362; CAS 137862-53-4; KEGG D00400; PUBCHEM CID; INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N; CHEMSPIDER 54833; Comment: PrecursorMz=434.2198, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 3 178.0792 284 179.0866 999 350.1636 227 NAME: Valsartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 434.2198 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PYZRQGJRPPTADH-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C24H29N5O3 RETENTIONTIME: 11 IONMODE: Negative Links: MassBank EA258364; CAS 137862-53-4; KEGG D00400; PUBCHEM CID; INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N; CHEMSPIDER 54833; Comment: PrecursorMz=434.2198, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 18 141.1286 1 156.1395 1 179.0865 93 192.0819 3 200.1291 1 235.099 1 248.1442 1 276.1497 1 294.1497 17 304.1564 17 307.1452 7 322.156 2 350.1618 999 362.2233 3 390.2294 8 391.2022 172 406.2134 5 416.2088 14 NAME: Furosemide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 329.0004 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PYZRQGJRPPTADH-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C12H11ClN2O5S RETENTIONTIME: 6.6 IONMODE: Negative Links: MassBank EA260051; CAS 54-31-9; HMDB HMDB01933; KEGG D00331; PUBCHEM CID; INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N; CHEMSPIDER 3322; Comment: PrecursorMz=329.0004, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 3 204.9846 13 249.0339 5 285.0109 999 NAME: Furosemide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 329.0004 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PYZRQGJRPPTADH-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C12H11ClN2O5S RETENTIONTIME: 6.6 IONMODE: Negative Links: MassBank EA260052; CAS 54-31-9; HMDB HMDB01933; KEGG D00331; PUBCHEM CID; INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N; CHEMSPIDER 3322; Comment: PrecursorMz=329.0004, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 285.0111 217 329.0007 999 NAME: Furosemide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 329.0004 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PYZRQGJRPPTADH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C12H11ClN2O5S RETENTIONTIME: 6.6 IONMODE: Negative Links: MassBank EA260053; CAS 54-31-9; HMDB HMDB01933; KEGG D00331; PUBCHEM CID; INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N; CHEMSPIDER 3322; Comment: PrecursorMz=329.0004, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 7 77.9656 22 185.0729 8 204.9846 356 206.0384 23 249.0335 26 285.0109 999 329.0007 56 NAME: Furosemide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 329.0004 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PYZRQGJRPPTADH-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C12H11ClN2O5S RETENTIONTIME: 6.6 IONMODE: Negative Links: MassBank EA260054; CAS 54-31-9; HMDB HMDB01933; KEGG D00331; PUBCHEM CID; INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N; CHEMSPIDER 3322; Comment: PrecursorMz=329.0004, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 5 77.9656 219 126.0119 80 204.9846 999 206.0379 134 285.0108 147 NAME: Furosemide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 329.0004 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PYZRQGJRPPTADH-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C12H11ClN2O5S RETENTIONTIME: 6.6 IONMODE: Negative Links: MassBank EA260055; CAS 54-31-9; HMDB HMDB01933; KEGG D00331; PUBCHEM CID; INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N; CHEMSPIDER 3322; Comment: PrecursorMz=329.0004, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 6 77.9656 999 94.0303 44 121.0409 224 126.0118 595 204.9846 740 206.0371 108 NAME: Furosemide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 329.0004 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PYZRQGJRPPTADH-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C12H11ClN2O5S RETENTIONTIME: 6.6 IONMODE: Negative Links: MassBank EA260056; CAS 54-31-9; HMDB HMDB01933; KEGG D00331; PUBCHEM CID; INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N; CHEMSPIDER 3322; Comment: PrecursorMz=329.0004, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 5 77.9656 999 94.0301 161 121.041 404 126.0117 657 204.9851 94 NAME: Furosemide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 329.0004 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PYZRQGJRPPTADH-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C12H11ClN2O5S RETENTIONTIME: 6.6 IONMODE: Negative Links: MassBank EA260057; CAS 54-31-9; HMDB HMDB01933; KEGG D00331; PUBCHEM CID; INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N; CHEMSPIDER 3322; Comment: PrecursorMz=329.0004, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 5 77.9655 999 94.0297 536 104.0384 176 121.0404 332 126.012 259 NAME: Furosemide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 329.0004 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=QEVHRUUCFGRFIF-MDEJGZGSSA-N COLLISIONENERGY: 15 FORMULA: C12H11ClN2O5S RETENTIONTIME: 6.6 IONMODE: Negative Links: MassBank EA260058; CAS 54-31-9; HMDB HMDB01933; KEGG D00331; PUBCHEM CID; INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N; CHEMSPIDER 3322; Comment: PrecursorMz=329.0004, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 285.0105 170 329.0007 999 NAME: Furosemide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 329.0004 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=QEVHRUUCFGRFIF-MDEJGZGSSA-N COLLISIONENERGY: 30 FORMULA: C12H11ClN2O5S RETENTIONTIME: 6.6 IONMODE: Negative Links: MassBank EA260059; CAS 54-31-9; HMDB HMDB01933; KEGG D00331; PUBCHEM CID; INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N; CHEMSPIDER 3322; Comment: PrecursorMz=329.0004, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 6 77.9656 15 204.9845 336 206.0374 21 249.0334 19 285.0106 999 329.0003 49 NAME: Furosemide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 329.0004 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=QEVHRUUCFGRFIF-MDEJGZGSSA-N COLLISIONENERGY: 45 FORMULA: C12H11ClN2O5S RETENTIONTIME: 6.6 IONMODE: Negative Links: MassBank EA260060; CAS 54-31-9; HMDB HMDB01933; KEGG D00331; PUBCHEM CID; INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N; CHEMSPIDER 3322; Comment: PrecursorMz=329.0004, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 7 77.9656 174 126.0116 62 185.0723 25 204.9845 999 206.0379 105 249.0336 15 285.0103 132 NAME: Furosemide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 329.0004 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=QEVHRUUCFGRFIF-MDEJGZGSSA-N COLLISIONENERGY: 60 FORMULA: C12H11ClN2O5S RETENTIONTIME: 6.6 IONMODE: Negative Links: MassBank EA260061; CAS 54-31-9; HMDB HMDB01933; KEGG D00331; PUBCHEM CID; INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N; CHEMSPIDER 3322; Comment: PrecursorMz=329.0004, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 7 77.9655 999 94.0296 24 104.0378 24 121.0409 175 126.0116 588 204.9845 730 206.0377 134 NAME: Furosemide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 329.0004 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=QEVHRUUCFGRFIF-MDEJGZGSSA-N COLLISIONENERGY: 75 FORMULA: C12H11ClN2O5S RETENTIONTIME: 6.6 IONMODE: Negative Links: MassBank EA260062; CAS 54-31-9; HMDB HMDB01933; KEGG D00331; PUBCHEM CID; INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N; CHEMSPIDER 3322; Comment: PrecursorMz=329.0004, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 5 77.9656 999 94.0299 102 121.0407 407 126.0117 660 204.9852 72 NAME: Furosemide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 329.0004 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=QEVHRUUCFGRFIF-MDEJGZGSSA-N COLLISIONENERGY: 90 FORMULA: C12H11ClN2O5S RETENTIONTIME: 6.6 IONMODE: Negative Links: MassBank EA260063; CAS 54-31-9; HMDB HMDB01933; KEGG D00331; PUBCHEM CID; INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N; CHEMSPIDER 3322; Comment: PrecursorMz=329.0004, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 3 77.9656 999 121.0405 406 126.0117 271 NAME: Furosemide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 329.0004 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=QEVHRUUCFGRFIF-MDEJGZGSSA-N COLLISIONENERGY: 35 FORMULA: C12H11ClN2O5S RETENTIONTIME: 6.6 IONMODE: Negative Links: MassBank EA260064; CAS 54-31-9; HMDB HMDB01933; KEGG D00331; PUBCHEM CID; INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N; CHEMSPIDER 3322; Comment: PrecursorMz=329.0004, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 3 204.9842 6 249.0336 3 285.0107 999 NAME: Gemcitabine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 262.0645 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: 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=QEVHRUUCFGRFIF-MDEJGZGSSA-N COLLISIONENERGY: 35 FORMULA: C9H11F2N3O4 RETENTIONTIME: 1 IONMODE: Negative Links: MassBank EA260351; CAS 95058-81-4; CHEBI 175901; KEGG C07650; PUBCHEM CID; INCHIKEY SDUQYLNIPVEERB-QPPQHZFASA-N; CHEMSPIDER 54753; Comment: PrecursorMz=262.0645, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 9 110.0361 999 111.0089 46 149.0356 6 179.0464 11 192.0415 12 194.0573 20 219.0587 95 222.0522 118 242.0584 227 NAME: Gemcitabine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 262.0645 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: 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=QEVHRUUCFGRFIF-MDEJGZGSSA-N COLLISIONENERGY: 15 FORMULA: C9H11F2N3O4 RETENTIONTIME: 1 IONMODE: Negative Links: MassBank EA260352; CAS 95058-81-4; CHEBI 175901; KEGG C07650; PUBCHEM CID; INCHIKEY SDUQYLNIPVEERB-QPPQHZFASA-N; CHEMSPIDER 54753; Comment: PrecursorMz=262.0645, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 7 110.036 999 111.0088 51 149.0358 95 219.0585 472 222.0531 182 242.0583 233 262.0647 573 NAME: Gemcitabine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 262.0645 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: 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=QEVHRUUCFGRFIF-MDEJGZGSSA-N COLLISIONENERGY: 30 FORMULA: C9H11F2N3O4 RETENTIONTIME: 1 IONMODE: Negative Links: MassBank EA260353; CAS 95058-81-4; CHEBI 175901; KEGG C07650; PUBCHEM CID; INCHIKEY SDUQYLNIPVEERB-QPPQHZFASA-N; CHEMSPIDER 54753; Comment: PrecursorMz=262.0645, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 8 109.0207 999 110.0359 679 129.0267 567 139.0308 204 149.0354 579 151.031 360 179.0461 161 219.059 653 NAME: Gemcitabine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 262.0645 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: 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=QEVHRUUCFGRFIF-MDEJGZGSSA-N COLLISIONENERGY: 45 FORMULA: C9H11F2N3O4 RETENTIONTIME: 1 IONMODE: Negative Links: MassBank EA260354; CAS 95058-81-4; CHEBI 175901; KEGG C07650; PUBCHEM CID; INCHIKEY SDUQYLNIPVEERB-QPPQHZFASA-N; CHEMSPIDER 54753; Comment: PrecursorMz=262.0645, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 7 89.0148 53 109.0208 999 110.0365 163 129.0269 263 139.0312 168 149.0359 118 151.0313 112 NAME: Gemcitabine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 262.0645 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: 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=QEVHRUUCFGRFIF-MDEJGZGSSA-N COLLISIONENERGY: 60 FORMULA: C9H11F2N3O4 RETENTIONTIME: 1 IONMODE: Negative Links: MassBank EA260355; CAS 95058-81-4; CHEBI 175901; KEGG C07650; PUBCHEM CID; INCHIKEY SDUQYLNIPVEERB-QPPQHZFASA-N; CHEMSPIDER 54753; Comment: PrecursorMz=262.0645, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 2 89.0143 97 109.0208 999 NAME: Gemcitabine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 262.0645 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: 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=QEVHRUUCFGRFIF-MDEJGZGSSA-N COLLISIONENERGY: 75 FORMULA: C9H11F2N3O4 RETENTIONTIME: 1 IONMODE: Negative Links: MassBank EA260356; CAS 95058-81-4; CHEBI 175901; KEGG C07650; PUBCHEM CID; INCHIKEY SDUQYLNIPVEERB-QPPQHZFASA-N; CHEMSPIDER 54753; Comment: PrecursorMz=262.0645, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 2 65.0148 147 109.0208 999 NAME: Gemcitabine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 262.0645 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: 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=QEVHRUUCFGRFIF-MDEJGZGSSA-N COLLISIONENERGY: 90 FORMULA: C9H11F2N3O4 RETENTIONTIME: 1 IONMODE: Negative Links: MassBank EA260357; CAS 95058-81-4; CHEBI 175901; KEGG C07650; PUBCHEM CID; INCHIKEY SDUQYLNIPVEERB-QPPQHZFASA-N; CHEMSPIDER 54753; Comment: PrecursorMz=262.0645, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 3 65.0147 356 89.0146 219 109.0206 999 NAME: Gemcitabine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 262.0645 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: 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=HOMGKSMUEGBAAB-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C9H11F2N3O4 RETENTIONTIME: 1 IONMODE: Negative Links: MassBank EA260358; CAS 95058-81-4; CHEBI 175901; KEGG C07650; PUBCHEM CID; INCHIKEY SDUQYLNIPVEERB-QPPQHZFASA-N; CHEMSPIDER 54753; Comment: PrecursorMz=262.0645, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 6 110.0358 999 129.0271 99 149.0358 172 219.0587 663 222.0515 202 262.0647 673 NAME: Gemcitabine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 262.0645 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: 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=HOMGKSMUEGBAAB-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C9H11F2N3O4 RETENTIONTIME: 1 IONMODE: Negative Links: MassBank EA260359; CAS 95058-81-4; CHEBI 175901; KEGG C07650; PUBCHEM CID; INCHIKEY SDUQYLNIPVEERB-QPPQHZFASA-N; CHEMSPIDER 54753; Comment: PrecursorMz=262.0645, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 6 109.0203 688 110.0357 699 129.0269 482 149.0355 825 179.0462 494 219.0588 999 NAME: Gemcitabine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 262.0645 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: 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=HOMGKSMUEGBAAB-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C9H11F2N3O4 RETENTIONTIME: 1 IONMODE: Negative Links: MassBank EA260360; CAS 95058-81-4; CHEBI 175901; KEGG C07650; PUBCHEM CID; INCHIKEY SDUQYLNIPVEERB-QPPQHZFASA-N; CHEMSPIDER 54753; Comment: PrecursorMz=262.0645, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 4 109.0207 999 110.0358 178 129.0272 280 149.0353 282 NAME: Gemcitabine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 262.0645 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: 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=HOMGKSMUEGBAAB-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C9H11F2N3O4 RETENTIONTIME: 1 IONMODE: Negative Links: MassBank EA260361; CAS 95058-81-4; CHEBI 175901; KEGG C07650; PUBCHEM CID; INCHIKEY SDUQYLNIPVEERB-QPPQHZFASA-N; CHEMSPIDER 54753; Comment: PrecursorMz=262.0645, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 2 109.0207 999 129.0272 182 NAME: Gemcitabine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 262.0645 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: 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=HOMGKSMUEGBAAB-UHFFFAOYNA-N COLLISIONENERGY: 75 FORMULA: C9H11F2N3O4 RETENTIONTIME: 1 IONMODE: Negative Links: MassBank EA260362; CAS 95058-81-4; CHEBI 175901; KEGG C07650; PUBCHEM CID; INCHIKEY SDUQYLNIPVEERB-QPPQHZFASA-N; CHEMSPIDER 54753; Comment: PrecursorMz=262.0645, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 109.0207 999 NAME: Gemcitabine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 262.0645 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: 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=HOMGKSMUEGBAAB-UHFFFAOYNA-N COLLISIONENERGY: 90 FORMULA: C9H11F2N3O4 RETENTIONTIME: 1 IONMODE: Negative Links: MassBank EA260363; CAS 95058-81-4; CHEBI 175901; KEGG C07650; PUBCHEM CID; INCHIKEY SDUQYLNIPVEERB-QPPQHZFASA-N; CHEMSPIDER 54753; Comment: PrecursorMz=262.0645, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 2 65.0146 514 109.0208 999 NAME: Gemcitabine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 262.0645 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: 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=HOMGKSMUEGBAAB-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C9H11F2N3O4 RETENTIONTIME: 1 IONMODE: Negative Links: MassBank EA260364; CAS 95058-81-4; CHEBI 175901; KEGG C07650; PUBCHEM CID; INCHIKEY SDUQYLNIPVEERB-QPPQHZFASA-N; CHEMSPIDER 54753; Comment: PrecursorMz=262.0645, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 6 110.036 999 192.0419 4 194.0571 8 219.0585 59 222.0519 73 242.0582 143 NAME: Hydrochlorothiazide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 295.9572 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=HOMGKSMUEGBAAB-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C7H8ClN3O4S2 RETENTIONTIME: 2.2 IONMODE: Negative Links: MassBank EA261051; CAS 58-93-5; HMDB HMDB01928; KEGG D00340; PUBCHEM CID; INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N; CHEMSPIDER 3513; Comment: PrecursorMz=295.9572, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 7 189.9742 2 196.0183 4 204.9846 356 214.9692 13 216.9844 13 231.9952 68 268.9464 999 NAME: Hydrochlorothiazide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 295.9572 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=HOMGKSMUEGBAAB-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C7H8ClN3O4S2 RETENTIONTIME: 2.2 IONMODE: Negative Links: MassBank EA261052; CAS 58-93-5; HMDB HMDB01928; KEGG D00340; PUBCHEM CID; INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N; CHEMSPIDER 3513; Comment: PrecursorMz=295.9572, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 295.9572 999 NAME: Hydrochlorothiazide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 295.9572 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=HOMGKSMUEGBAAB-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C7H8ClN3O4S2 RETENTIONTIME: 2.2 IONMODE: Negative Links: MassBank EA261053; CAS 58-93-5; HMDB HMDB01928; KEGG D00340; PUBCHEM CID; INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N; CHEMSPIDER 3513; Comment: PrecursorMz=295.9572, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 3 204.9842 80 268.9461 307 295.9571 999 NAME: Hydrochlorothiazide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 295.9572 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=HOMGKSMUEGBAAB-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C7H8ClN3O4S2 RETENTIONTIME: 2.2 IONMODE: Negative Links: MassBank EA261054; CAS 58-93-5; HMDB HMDB01928; KEGG D00340; PUBCHEM CID; INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N; CHEMSPIDER 3513; Comment: PrecursorMz=295.9572, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 5 77.9656 276 126.0114 36 204.9847 999 268.9467 700 295.9559 164 NAME: Hydrochlorothiazide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 295.9572 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=HOMGKSMUEGBAAB-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C7H8ClN3O4S2 RETENTIONTIME: 2.2 IONMODE: Negative Links: MassBank EA261055; CAS 58-93-5; HMDB HMDB01928; KEGG D00340; PUBCHEM CID; INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N; CHEMSPIDER 3513; Comment: PrecursorMz=295.9572, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 6 77.9656 999 121.0409 102 126.0117 400 189.9732 94 204.9843 888 268.9453 85 NAME: Hydrochlorothiazide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 295.9572 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=HOMGKSMUEGBAAB-UHFFFAOYNA-N COLLISIONENERGY: 75 FORMULA: C7H8ClN3O4S2 RETENTIONTIME: 2.2 IONMODE: Negative Links: MassBank EA261056; CAS 58-93-5; HMDB HMDB01928; KEGG D00340; PUBCHEM CID; INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N; CHEMSPIDER 3513; Comment: PrecursorMz=295.9572, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 6 77.9656 999 121.0406 244 123.9961 85 126.0116 450 202.9679 131 204.9845 104 NAME: Hydrochlorothiazide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 295.9572 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=HOMGKSMUEGBAAB-UHFFFAOYNA-N COLLISIONENERGY: 90 FORMULA: C7H8ClN3O4S2 RETENTIONTIME: 2.2 IONMODE: Negative Links: MassBank EA261057; CAS 58-93-5; HMDB HMDB01928; KEGG D00340; PUBCHEM CID; INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N; CHEMSPIDER 3513; Comment: PrecursorMz=295.9572, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 2 77.9656 999 123.9959 318 NAME: Hydrochlorothiazide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 295.9572 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PRGQOPPDPVELEG-KBPBESRZSA-N COLLISIONENERGY: 15 FORMULA: C7H8ClN3O4S2 RETENTIONTIME: 2.2 IONMODE: Negative Links: MassBank EA261058; CAS 58-93-5; HMDB HMDB01928; KEGG D00340; PUBCHEM CID; INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N; CHEMSPIDER 3513; Comment: PrecursorMz=295.9572, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 295.9571 999 NAME: Hydrochlorothiazide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 295.9572 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PRGQOPPDPVELEG-KBPBESRZSA-N COLLISIONENERGY: 30 FORMULA: C7H8ClN3O4S2 RETENTIONTIME: 2.2 IONMODE: Negative Links: MassBank EA261059; CAS 58-93-5; HMDB HMDB01928; KEGG D00340; PUBCHEM CID; INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N; CHEMSPIDER 3513; Comment: PrecursorMz=295.9572, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 3 204.9843 101 268.9461 274 295.957 999 NAME: Hydrochlorothiazide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 295.9572 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PRGQOPPDPVELEG-KBPBESRZSA-N COLLISIONENERGY: 45 FORMULA: C7H8ClN3O4S2 RETENTIONTIME: 2.2 IONMODE: Negative Links: MassBank EA261060; CAS 58-93-5; HMDB HMDB01928; KEGG D00340; PUBCHEM CID; INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N; CHEMSPIDER 3513; Comment: PrecursorMz=295.9572, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 4 77.9656 229 204.9845 999 268.9462 778 295.9571 235 NAME: Hydrochlorothiazide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 295.9572 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PRGQOPPDPVELEG-KBPBESRZSA-N COLLISIONENERGY: 60 FORMULA: C7H8ClN3O4S2 RETENTIONTIME: 2.2 IONMODE: Negative Links: MassBank EA261061; CAS 58-93-5; HMDB HMDB01928; KEGG D00340; PUBCHEM CID; INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N; CHEMSPIDER 3513; Comment: PrecursorMz=295.9572, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 4 77.9655 999 121.0409 87 126.0118 366 204.9841 962 NAME: Hydrochlorothiazide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 295.9572 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PRGQOPPDPVELEG-KBPBESRZSA-N COLLISIONENERGY: 75 FORMULA: C7H8ClN3O4S2 RETENTIONTIME: 2.2 IONMODE: Negative Links: MassBank EA261062; CAS 58-93-5; HMDB HMDB01928; KEGG D00340; PUBCHEM CID; INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N; CHEMSPIDER 3513; Comment: PrecursorMz=295.9572, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 5 77.9655 999 121.0404 253 126.0114 372 202.9691 133 204.9839 123 NAME: Hydrochlorothiazide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 295.9572 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PRGQOPPDPVELEG-KBPBESRZSA-N COLLISIONENERGY: 90 FORMULA: C7H8ClN3O4S2 RETENTIONTIME: 2.2 IONMODE: Negative Links: MassBank EA261063; CAS 58-93-5; HMDB HMDB01928; KEGG D00340; PUBCHEM CID; INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N; CHEMSPIDER 3513; Comment: PrecursorMz=295.9572, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 3 77.9656 999 123.9959 271 126.0114 229 NAME: Hydrochlorothiazide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 295.9572 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PRGQOPPDPVELEG-KBPBESRZSA-N COLLISIONENERGY: 35 FORMULA: C7H8ClN3O4S2 RETENTIONTIME: 2.2 IONMODE: Negative Links: MassBank EA261064; CAS 58-93-5; HMDB HMDB01928; KEGG D00340; PUBCHEM CID; INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N; CHEMSPIDER 3513; Comment: PrecursorMz=295.9572, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 6 196.0183 1 204.9843 353 214.9686 9 216.9839 4 231.9951 39 268.9462 999 NAME: 2',2'-Difluoro-2'-deoxyuridine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 263.0485 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: 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=PRGQOPPDPVELEG-KBPBESRZSA-N COLLISIONENERGY: 35 FORMULA: C9H10F2N2O5 RETENTIONTIME: 1.9 IONMODE: Negative Links: MassBank EA264951; CAS 114248-23-6; PUBCHEM CID; INCHIKEY FIRDBEQIJQERSE-QPPQHZFASA-N; CHEMSPIDER 8047247; Comment: PrecursorMz=263.0485, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 111.0203 999 220.0427 76 NAME: 2',2'-Difluoro-2'-deoxyuridine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 263.0485 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: 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=PRGQOPPDPVELEG-KBPBESRZSA-N COLLISIONENERGY: 60 FORMULA: C9H10F2N2O5 RETENTIONTIME: 1.9 IONMODE: Negative Links: MassBank EA264955; CAS 114248-23-6; PUBCHEM CID; INCHIKEY FIRDBEQIJQERSE-QPPQHZFASA-N; CHEMSPIDER 8047247; Comment: PrecursorMz=263.0485, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 89.9984 999 NAME: 2',2'-Difluoro-2'-deoxyuridine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 263.0485 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: 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=PRGQOPPDPVELEG-KBPBESRZSA-N COLLISIONENERGY: 75 FORMULA: C9H10F2N2O5 RETENTIONTIME: 1.9 IONMODE: Negative Links: MassBank EA264956; CAS 114248-23-6; PUBCHEM CID; INCHIKEY FIRDBEQIJQERSE-QPPQHZFASA-N; CHEMSPIDER 8047247; Comment: PrecursorMz=263.0485, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 2 89.9988 764 111.0213 999 NAME: 2',2'-Difluoro-2'-deoxyuridine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 263.0485 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: 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=PRGQOPPDPVELEG-KBPBESRZSA-N COLLISIONENERGY: 30 FORMULA: C9H10F2N2O5 RETENTIONTIME: 1.9 IONMODE: Negative Links: MassBank EA264959; CAS 114248-23-6; PUBCHEM CID; INCHIKEY FIRDBEQIJQERSE-QPPQHZFASA-N; CHEMSPIDER 8047247; Comment: PrecursorMz=263.0485, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 111.0201 414 220.0426 999 NAME: 2',2'-Difluoro-2'-deoxyuridine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 263.0485 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: 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=PRGQOPPDPVELEG-KBPBESRZSA-N COLLISIONENERGY: 75 FORMULA: C9H10F2N2O5 RETENTIONTIME: 1.9 IONMODE: Negative Links: MassBank EA264962; CAS 114248-23-6; PUBCHEM CID; INCHIKEY FIRDBEQIJQERSE-QPPQHZFASA-N; CHEMSPIDER 8047247; Comment: PrecursorMz=263.0485, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 89.9984 999 NAME: 2',2'-Difluoro-2'-deoxyuridine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 263.0485 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: 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=PRGQOPPDPVELEG-KBPBESRZSA-N COLLISIONENERGY: 90 FORMULA: C9H10F2N2O5 RETENTIONTIME: 1.9 IONMODE: Negative Links: MassBank EA264963; CAS 114248-23-6; PUBCHEM CID; INCHIKEY FIRDBEQIJQERSE-QPPQHZFASA-N; CHEMSPIDER 8047247; Comment: PrecursorMz=263.0485, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 111.0209 999 NAME: Fipronil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 434.9314 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=PRGQOPPDPVELEG-KBPBESRZSA-N COLLISIONENERGY: 35 FORMULA: C12H4Cl2F6N4O1S1 RETENTIONTIME: 12.7 IONMODE: Negative Links: MassBank EA266651; CAS 120068-37-3; CHEBI 5063; KEGG D01042; PUBCHEM CID; INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N; CHEMSPIDER 3235; Comment: PrecursorMz=434.9314, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 8 267.9863 1 277.9509 2 287.9621 3 329.959 999 332.9619 57 350.9867 5 365.9361 6 398.954 691 NAME: Fipronil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 434.9314 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=VBLJFQYCTRKKKF-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C12H4Cl2F6N4O1S1 RETENTIONTIME: 12.7 IONMODE: Negative Links: MassBank EA266652; CAS 120068-37-3; CHEBI 5063; KEGG D01042; PUBCHEM CID; INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N; CHEMSPIDER 3235; Comment: PrecursorMz=434.9314, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 4 329.9593 999 365.9346 52 398.954 199 434.9318 323 NAME: Fipronil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 434.9314 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=VBLJFQYCTRKKKF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C12H4Cl2F6N4O1S1 RETENTIONTIME: 12.7 IONMODE: Negative Links: MassBank EA266653; CAS 120068-37-3; CHEBI 5063; KEGG D01042; PUBCHEM CID; INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N; CHEMSPIDER 3235; Comment: PrecursorMz=434.9314, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 7 170.0101 55 249.9588 322 277.9536 134 281.993 43 317.9689 409 329.9592 999 365.9377 33 NAME: Fipronil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 434.9314 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=VBLJFQYCTRKKKF-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C12H4Cl2F6N4O1S1 RETENTIONTIME: 12.7 IONMODE: Negative Links: MassBank EA266654; CAS 120068-37-3; CHEBI 5063; KEGG D01042; PUBCHEM CID; INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N; CHEMSPIDER 3235; Comment: PrecursorMz=434.9314, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 11 170.0096 392 182.0093 79 183.0171 474 233.9816 55 243.9888 207 249.9584 999 253.9871 113 277.953 845 281.9928 499 287.962 74 317.9696 199 NAME: Fipronil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 434.9314 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=VBLJFQYCTRKKKF-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C12H4Cl2F6N4O1S1 RETENTIONTIME: 12.7 IONMODE: Negative Links: MassBank EA266655; CAS 120068-37-3; CHEBI 5063; KEGG D01042; PUBCHEM CID; INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N; CHEMSPIDER 3235; Comment: PrecursorMz=434.9314, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 9 163.0109 140 170.0103 137 182.0094 122 183.0175 999 243.9905 152 249.958 433 253.9856 51 267.99 206 277.9516 146 NAME: Fipronil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 434.9314 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=VBLJFQYCTRKKKF-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C12H4Cl2F6N4O1S1 RETENTIONTIME: 12.7 IONMODE: Negative Links: MassBank EA266656; CAS 120068-37-3; CHEBI 5063; KEGG D01042; PUBCHEM CID; INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N; CHEMSPIDER 3235; Comment: PrecursorMz=434.9314, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 6 113.0145 226 143.0047 533 163.0111 645 183.0173 999 243.9892 125 267.9867 225 NAME: Fipronil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 434.9314 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=VBLJFQYCTRKKKF-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C12H4Cl2F6N4O1S1 RETENTIONTIME: 12.7 IONMODE: Negative Links: MassBank EA266657; CAS 120068-37-3; CHEBI 5063; KEGG D01042; PUBCHEM CID; INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N; CHEMSPIDER 3235; Comment: PrecursorMz=434.9314, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 4 113.0145 445 143.0049 999 163.0112 531 183.0177 392 NAME: Fipronil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 434.9314 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=VBLJFQYCTRKKKF-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C12H4Cl2F6N4O1S1 RETENTIONTIME: 12.7 IONMODE: Negative Links: MassBank EA266658; CAS 120068-37-3; CHEBI 5063; KEGG D01042; PUBCHEM CID; INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N; CHEMSPIDER 3235; Comment: PrecursorMz=434.9314, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 7 249.9356 9 317.9702 21 329.959 999 332.9625 29 365.9366 55 398.954 209 434.9304 310 NAME: Fipronil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 434.9314 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=VBLJFQYCTRKKKF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C12H4Cl2F6N4O1S1 RETENTIONTIME: 12.7 IONMODE: Negative Links: MassBank EA266659; CAS 120068-37-3; CHEBI 5063; KEGG D01042; PUBCHEM CID; INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N; CHEMSPIDER 3235; Comment: PrecursorMz=434.9314, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 10 170.0091 45 233.9803 16 243.9888 15 249.9583 305 277.9533 133 281.9922 36 317.9687 363 329.959 999 365.935 39 434.9324 18 NAME: Fipronil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 434.9314 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=VBLJFQYCTRKKKF-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C12H4Cl2F6N4O1S1 RETENTIONTIME: 12.7 IONMODE: Negative Links: MassBank EA266660; CAS 120068-37-3; CHEBI 5063; KEGG D01042; PUBCHEM CID; INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N; CHEMSPIDER 3235; Comment: PrecursorMz=434.9314, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 13 170.0094 283 182.0098 85 183.0174 454 233.9809 74 243.9891 205 249.9582 999 253.9862 93 267.9891 110 277.9532 711 281.9922 315 317.9686 344 329.9393 59 329.9593 120 NAME: Fipronil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 434.9314 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=VBLJFQYCTRKKKF-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C12H4Cl2F6N4O1S1 RETENTIONTIME: 12.7 IONMODE: Negative Links: MassBank EA266661; CAS 120068-37-3; CHEBI 5063; KEGG D01042; PUBCHEM CID; INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N; CHEMSPIDER 3235; Comment: PrecursorMz=434.9314, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 10 163.0112 110 170.0094 139 182.0093 137 183.0174 999 243.9886 143 249.9581 401 267.9889 162 277.9523 111 281.9918 82 329.9416 52 NAME: Fipronil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 434.9314 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=VBLJFQYCTRKKKF-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C12H4Cl2F6N4O1S1 RETENTIONTIME: 12.7 IONMODE: Negative Links: MassBank EA266662; CAS 120068-37-3; CHEBI 5063; KEGG D01042; PUBCHEM CID; INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N; CHEMSPIDER 3235; Comment: PrecursorMz=434.9314, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 6 113.0146 154 143.0048 517 163.0112 567 182.01 105 183.0175 999 267.9903 206 NAME: Fipronil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 434.9314 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=VBLJFQYCTRKKKF-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C12H4Cl2F6N4O1S1 RETENTIONTIME: 12.7 IONMODE: Negative Links: MassBank EA266663; CAS 120068-37-3; CHEBI 5063; KEGG D01042; PUBCHEM CID; INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N; CHEMSPIDER 3235; Comment: PrecursorMz=434.9314, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 4 113.0142 351 143.005 999 163.0111 843 183.0173 561 NAME: Fipronil; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 434.9314 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=VBLJFQYCTRKKKF-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C12H4Cl2F6N4O1S1 RETENTIONTIME: 12.7 IONMODE: Negative Links: MassBank EA266664; CAS 120068-37-3; CHEBI 5063; KEGG D01042; PUBCHEM CID; INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N; CHEMSPIDER 3235; Comment: PrecursorMz=434.9314, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 5 329.959 999 332.9621 45 350.9872 3 365.9357 3 398.9541 729 NAME: Fipronil-sulfone; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 450.9263 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=C(C(=NN1c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N)S(=O)(=O)C(F)(F)F INCHI: InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2 INCHIKEY: InChIKey=VBLJFQYCTRKKKF-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C12H4Cl2F6N4O2S1 RETENTIONTIME: 13.5 IONMODE: Negative Links: MassBank EA266751; CAS 120068-36-2; PUBCHEM CID; INCHIKEY LGHZJDKSVUTELU-UHFFFAOYSA-N; CHEMSPIDER 2336427; Comment: PrecursorMz=450.9263, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 414.9498 999 NAME: Fipronil-sulfone; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 450.9263 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=C(C(=NN1c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N)S(=O)(=O)C(F)(F)F INCHI: InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2 INCHIKEY: InChIKey=AJPIUNPJBFBUKK-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C12H4Cl2F6N4O2S1 RETENTIONTIME: 13.5 IONMODE: Negative Links: MassBank EA266752; CAS 120068-36-2; PUBCHEM CID; INCHIKEY LGHZJDKSVUTELU-UHFFFAOYSA-N; CHEMSPIDER 2336427; Comment: PrecursorMz=450.9263, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 414.9506 999 450.9267 863 NAME: Fipronil-sulfone; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 450.9263 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=C(C(=NN1c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N)S(=O)(=O)C(F)(F)F INCHI: InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2 INCHIKEY: InChIKey=AJPIUNPJBFBUKK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C12H4Cl2F6N4O2S1 RETENTIONTIME: 13.5 IONMODE: Negative Links: MassBank EA266753; CAS 120068-36-2; PUBCHEM CID; INCHIKEY LGHZJDKSVUTELU-UHFFFAOYSA-N; CHEMSPIDER 2336427; Comment: PrecursorMz=450.9263, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 9 132.9582 53 170.0104 88 183.0179 256 217.9862 101 233.9814 134 243.9896 74 281.9928 884 414.9508 999 450.9278 43 NAME: Fipronil-sulfone; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 450.9263 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=C(C(=NN1c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N)S(=O)(=O)C(F)(F)F INCHI: InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2 INCHIKEY: InChIKey=AJPIUNPJBFBUKK-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C12H4Cl2F6N4O2S1 RETENTIONTIME: 13.5 IONMODE: Negative Links: MassBank EA266754; CAS 120068-36-2; PUBCHEM CID; INCHIKEY LGHZJDKSVUTELU-UHFFFAOYSA-N; CHEMSPIDER 2336427; Comment: PrecursorMz=450.9263, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 11 82.9609 84 132.9577 46 170.01 84 183.0181 227 217.987 111 218.0096 88 233.9823 116 243.9898 398 246.0167 205 261.9873 134 281.993 999 NAME: Fipronil-sulfone; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 450.9263 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=C(C(=NN1c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N)S(=O)(=O)C(F)(F)F INCHI: InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2 INCHIKEY: InChIKey=AJPIUNPJBFBUKK-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C12H4Cl2F6N4O2S1 RETENTIONTIME: 13.5 IONMODE: Negative Links: MassBank EA266755; CAS 120068-36-2; PUBCHEM CID; INCHIKEY LGHZJDKSVUTELU-UHFFFAOYSA-N; CHEMSPIDER 2336427; Comment: PrecursorMz=450.9263, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 6 82.961 97 218.0102 469 243.9898 999 246.0164 208 261.9876 72 281.9927 152 NAME: Fipronil-sulfone; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 450.9263 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=C(C(=NN1c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N)S(=O)(=O)C(F)(F)F INCHI: InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2 INCHIKEY: InChIKey=AJPIUNPJBFBUKK-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C12H4Cl2F6N4O2S1 RETENTIONTIME: 13.5 IONMODE: Negative Links: MassBank EA266756; CAS 120068-36-2; PUBCHEM CID; INCHIKEY LGHZJDKSVUTELU-UHFFFAOYSA-N; CHEMSPIDER 2336427; Comment: PrecursorMz=450.9263, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 5 82.9611 84 122.0037 118 148.0073 111 218.01 191 243.9897 999 NAME: Fipronil-sulfone; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 450.9263 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=C(C(=NN1c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N)S(=O)(=O)C(F)(F)F INCHI: InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2 INCHIKEY: InChIKey=AJPIUNPJBFBUKK-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C12H4Cl2F6N4O2S1 RETENTIONTIME: 13.5 IONMODE: Negative Links: MassBank EA266757; CAS 120068-36-2; PUBCHEM CID; INCHIKEY LGHZJDKSVUTELU-UHFFFAOYSA-N; CHEMSPIDER 2336427; Comment: PrecursorMz=450.9263, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 7 68.9959 115 82.9611 162 122.0038 359 148.0071 482 208.0134 172 223.9844 229 243.9899 999 NAME: Fipronil-sulfone; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 450.9263 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=C(C(=NN1c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N)S(=O)(=O)C(F)(F)F INCHI: InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2 INCHIKEY: InChIKey=AJPIUNPJBFBUKK-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C12H4Cl2F6N4O2S1 RETENTIONTIME: 13.5 IONMODE: Negative Links: MassBank EA266758; CAS 120068-36-2; PUBCHEM CID; INCHIKEY LGHZJDKSVUTELU-UHFFFAOYSA-N; CHEMSPIDER 2336427; Comment: PrecursorMz=450.9263, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 414.9496 999 450.9262 761 NAME: Fipronil-sulfone; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 450.9263 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=C(C(=NN1c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N)S(=O)(=O)C(F)(F)F INCHI: InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2 INCHIKEY: InChIKey=AJPIUNPJBFBUKK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C12H4Cl2F6N4O2S1 RETENTIONTIME: 13.5 IONMODE: Negative Links: MassBank EA266759; CAS 120068-36-2; PUBCHEM CID; INCHIKEY LGHZJDKSVUTELU-UHFFFAOYSA-N; CHEMSPIDER 2336427; Comment: PrecursorMz=450.9263, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 8 170.0097 85 183.018 250 217.9867 179 233.9816 101 243.9902 105 281.9927 988 345.9545 74 414.9499 999 NAME: Fipronil-sulfone; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 450.9263 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=C(C(=NN1c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N)S(=O)(=O)C(F)(F)F INCHI: InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2 INCHIKEY: InChIKey=AJPIUNPJBFBUKK-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C12H4Cl2F6N4O2S1 RETENTIONTIME: 13.5 IONMODE: Negative Links: MassBank EA266760; CAS 120068-36-2; PUBCHEM CID; INCHIKEY LGHZJDKSVUTELU-UHFFFAOYSA-N; CHEMSPIDER 2336427; Comment: PrecursorMz=450.9263, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 12 68.9956 30 82.961 69 132.958 52 170.01 66 183.0178 227 217.9868 132 218.0095 102 233.982 110 243.9897 289 246.0158 196 261.987 144 281.9929 999 NAME: Fipronil-sulfone; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 450.9263 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=C(C(=NN1c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N)S(=O)(=O)C(F)(F)F INCHI: InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2 INCHIKEY: InChIKey=AJPIUNPJBFBUKK-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C12H4Cl2F6N4O2S1 RETENTIONTIME: 13.5 IONMODE: Negative Links: MassBank EA266761; CAS 120068-36-2; PUBCHEM CID; INCHIKEY LGHZJDKSVUTELU-UHFFFAOYSA-N; CHEMSPIDER 2336427; Comment: PrecursorMz=450.9263, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 6 82.9606 48 218.01 430 243.9896 999 246.0161 205 261.9871 74 281.994 104 NAME: Fipronil-sulfone; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 450.9263 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=C(C(=NN1c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N)S(=O)(=O)C(F)(F)F INCHI: InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2 INCHIKEY: InChIKey=AJPIUNPJBFBUKK-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C12H4Cl2F6N4O2S1 RETENTIONTIME: 13.5 IONMODE: Negative Links: MassBank EA266762; CAS 120068-36-2; PUBCHEM CID; INCHIKEY LGHZJDKSVUTELU-UHFFFAOYSA-N; CHEMSPIDER 2336427; Comment: PrecursorMz=450.9263, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 7 68.9958 39 82.961 104 122.004 84 148.0069 136 198.0039 86 218.0101 253 243.9898 999 NAME: Fipronil-sulfone; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 450.9263 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=C(C(=NN1c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N)S(=O)(=O)C(F)(F)F INCHI: InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2 INCHIKEY: InChIKey=AJPIUNPJBFBUKK-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C12H4Cl2F6N4O2S1 RETENTIONTIME: 13.5 IONMODE: Negative Links: MassBank EA266763; CAS 120068-36-2; PUBCHEM CID; INCHIKEY LGHZJDKSVUTELU-UHFFFAOYSA-N; CHEMSPIDER 2336427; Comment: PrecursorMz=450.9263, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 7 68.9957 135 82.9611 82 148.0071 468 198.0037 99 208.0125 154 243.9899 999 414.9478 91 NAME: Fipronil-sulfone; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 450.9263 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=C(C(=NN1c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N)S(=O)(=O)C(F)(F)F INCHI: InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2 INCHIKEY: InChIKey=AJPIUNPJBFBUKK-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C12H4Cl2F6N4O2S1 RETENTIONTIME: 13.5 IONMODE: Negative Links: MassBank EA266764; CAS 120068-36-2; PUBCHEM CID; INCHIKEY LGHZJDKSVUTELU-UHFFFAOYSA-N; CHEMSPIDER 2336427; Comment: PrecursorMz=450.9263, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 414.9496 999 NAME: Fipronil-sulfide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 418.9365 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=AJPIUNPJBFBUKK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C12H4Cl2F6N4S1 RETENTIONTIME: 13 IONMODE: Negative Links: MassBank EA266853; CAS 120067-83-6; PUBCHEM CID; INCHIKEY FQXWEKADCSXYOC-UHFFFAOYSA-N; CHEMSPIDER 8129550; Comment: PrecursorMz=418.9365, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 170.0096 489 313.9637 999 NAME: Fipronil-sulfide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 418.9365 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IRTZMJWVZQYURE-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C12H4Cl2F6N4S1 RETENTIONTIME: 13 IONMODE: Negative Links: MassBank EA266854; CAS 120067-83-6; PUBCHEM CID; INCHIKEY FQXWEKADCSXYOC-UHFFFAOYSA-N; CHEMSPIDER 8129550; Comment: PrecursorMz=418.9365, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 1 170.0096 999 NAME: Fipronil-sulfide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 418.9365 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IRTZMJWVZQYURE-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C12H4Cl2F6N4S1 RETENTIONTIME: 13 IONMODE: Negative Links: MassBank EA266859; CAS 120067-83-6; PUBCHEM CID; INCHIKEY FQXWEKADCSXYOC-UHFFFAOYSA-N; CHEMSPIDER 8129550; Comment: PrecursorMz=418.9365, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 170.0095 827 313.9642 999 NAME: Fipronil-sulfide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 418.9365 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IRTZMJWVZQYURE-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C12H4Cl2F6N4S1 RETENTIONTIME: 13 IONMODE: Negative Links: MassBank EA266860; CAS 120067-83-6; PUBCHEM CID; INCHIKEY FQXWEKADCSXYOC-UHFFFAOYSA-N; CHEMSPIDER 8129550; Comment: PrecursorMz=418.9365, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 1 170.0096 999 NAME: Fipronil-desulfinyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 386.9644 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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)C(F)(F)F)N)Cl)C(F)(F)F INCHI: InChI=1S/C12H4Cl2F6N4/c13-5-1-4(11(15,16)17)2-6(14)9(5)24-10(22)8(12(18,19)20)7(3-21)23-24/h1-2H,22H2 INCHIKEY: InChIKey=IRTZMJWVZQYURE-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C12H4Cl2F6N4 RETENTIONTIME: 12.5 IONMODE: Negative Links: MassBank EA266951; CAS 205650-65-3; PUBCHEM CID; INCHIKEY JWKXVHLIRTVXLD-UHFFFAOYSA-N; CHEMSPIDER 11542895; Comment: PrecursorMz=386.9644, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 350.9876 999 NAME: Fipronil-desulfinyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 386.9644 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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)C(F)(F)F)N)Cl)C(F)(F)F INCHI: InChI=1S/C12H4Cl2F6N4/c13-5-1-4(11(15,16)17)2-6(14)9(5)24-10(22)8(12(18,19)20)7(3-21)23-24/h1-2H,22H2 INCHIKEY: InChIKey=IRTZMJWVZQYURE-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C12H4Cl2F6N4 RETENTIONTIME: 12.5 IONMODE: Negative Links: MassBank EA266952; CAS 205650-65-3; PUBCHEM CID; INCHIKEY JWKXVHLIRTVXLD-UHFFFAOYSA-N; CHEMSPIDER 11542895; Comment: PrecursorMz=386.9644, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 350.9871 999 NAME: Fipronil-desulfinyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 386.9644 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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)C(F)(F)F)N)Cl)C(F)(F)F INCHI: InChI=1S/C12H4Cl2F6N4/c13-5-1-4(11(15,16)17)2-6(14)9(5)24-10(22)8(12(18,19)20)7(3-21)23-24/h1-2H,22H2 INCHIKEY: InChIKey=IRTZMJWVZQYURE-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C12H4Cl2F6N4 RETENTIONTIME: 12.5 IONMODE: Negative Links: MassBank EA266953; CAS 205650-65-3; PUBCHEM CID; INCHIKEY JWKXVHLIRTVXLD-UHFFFAOYSA-N; CHEMSPIDER 11542895; Comment: PrecursorMz=386.9644, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 350.9873 999 NAME: Fipronil-desulfinyl; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 386.9644 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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)C(F)(F)F)N)Cl)C(F)(F)F INCHI: InChI=1S/C12H4Cl2F6N4/c13-5-1-4(11(15,16)17)2-6(14)9(5)24-10(22)8(12(18,19)20)7(3-21)23-24/h1-2H,22H2 INCHIKEY: InChIKey=IRTZMJWVZQYURE-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C12H4Cl2F6N4 RETENTIONTIME: 12.5 IONMODE: Negative Links: MassBank EA266964; CAS 205650-65-3; PUBCHEM CID; INCHIKEY JWKXVHLIRTVXLD-UHFFFAOYSA-N; CHEMSPIDER 11542895; Comment: PrecursorMz=386.9644, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 350.9877 999 NAME: 3,5,6-Trichloro-2-pyridinol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 195.9129 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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(NC(=O)C=1Cl)=C(Cl)C1 INCHI: InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10) INCHIKEY: InChIKey=IRTZMJWVZQYURE-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C5H2Cl3N1O1 RETENTIONTIME: 9.7 IONMODE: Negative Links: MassBank EA270451; CAS 6515-38-4; PUBCHEM CID; INCHIKEY WCYYAQFQZQEUEN-UHFFFAOYSA-N; CHEMSPIDER 21541; Comment: PrecursorMz=195.9129, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 159.9366 8 195.9129 999 NAME: 3,5,6-Trichloro-2-pyridinol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 195.9129 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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(NC(=O)C=1Cl)=C(Cl)C1 INCHI: InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10) INCHIKEY: InChIKey=IRTZMJWVZQYURE-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C5H2Cl3N1O1 RETENTIONTIME: 9.7 IONMODE: Negative Links: MassBank EA270452; CAS 6515-38-4; PUBCHEM CID; INCHIKEY WCYYAQFQZQEUEN-UHFFFAOYSA-N; CHEMSPIDER 21541; Comment: PrecursorMz=195.9129, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 195.9129 999 NAME: 3,5,6-Trichloro-2-pyridinol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 195.9129 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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(NC(=O)C=1Cl)=C(Cl)C1 INCHI: InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10) INCHIKEY: InChIKey=IRTZMJWVZQYURE-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C5H2Cl3N1O1 RETENTIONTIME: 9.7 IONMODE: Negative Links: MassBank EA270453; CAS 6515-38-4; PUBCHEM CID; INCHIKEY WCYYAQFQZQEUEN-UHFFFAOYSA-N; CHEMSPIDER 21541; Comment: PrecursorMz=195.9129, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 195.9128 999 NAME: 3,5,6-Trichloro-2-pyridinol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 195.9129 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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(NC(=O)C=1Cl)=C(Cl)C1 INCHI: InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10) INCHIKEY: InChIKey=IRTZMJWVZQYURE-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C5H2Cl3N1O1 RETENTIONTIME: 9.7 IONMODE: Negative Links: MassBank EA270454; CAS 6515-38-4; PUBCHEM CID; INCHIKEY WCYYAQFQZQEUEN-UHFFFAOYSA-N; CHEMSPIDER 21541; Comment: PrecursorMz=195.9129, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 1 195.9127 999 NAME: 3,5,6-Trichloro-2-pyridinol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 195.9129 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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(NC(=O)C=1Cl)=C(Cl)C1 INCHI: InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10) INCHIKEY: InChIKey=IRTZMJWVZQYURE-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C5H2Cl3N1O1 RETENTIONTIME: 9.7 IONMODE: Negative Links: MassBank EA270455; CAS 6515-38-4; PUBCHEM CID; INCHIKEY WCYYAQFQZQEUEN-UHFFFAOYSA-N; CHEMSPIDER 21541; Comment: PrecursorMz=195.9129, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 195.9123 999 NAME: 3,5,6-Trichloro-2-pyridinol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 195.9129 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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(NC(=O)C=1Cl)=C(Cl)C1 INCHI: InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10) INCHIKEY: InChIKey=IRTZMJWVZQYURE-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C5H2Cl3N1O1 RETENTIONTIME: 9.7 IONMODE: Negative Links: MassBank EA270458; CAS 6515-38-4; PUBCHEM CID; INCHIKEY WCYYAQFQZQEUEN-UHFFFAOYSA-N; CHEMSPIDER 21541; Comment: PrecursorMz=195.9129, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 195.913 999 NAME: 3,5,6-Trichloro-2-pyridinol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 195.9129 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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(NC(=O)C=1Cl)=C(Cl)C1 INCHI: InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10) INCHIKEY: InChIKey=IRTZMJWVZQYURE-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C5H2Cl3N1O1 RETENTIONTIME: 9.7 IONMODE: Negative Links: MassBank EA270459; CAS 6515-38-4; PUBCHEM CID; INCHIKEY WCYYAQFQZQEUEN-UHFFFAOYSA-N; CHEMSPIDER 21541; Comment: PrecursorMz=195.9129, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 195.9128 999 NAME: 3,5,6-Trichloro-2-pyridinol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 195.9129 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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(NC(=O)C=1Cl)=C(Cl)C1 INCHI: InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10) INCHIKEY: InChIKey=YWTYJOPNNQFBPC-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C5H2Cl3N1O1 RETENTIONTIME: 9.7 IONMODE: Negative Links: MassBank EA270460; CAS 6515-38-4; PUBCHEM CID; INCHIKEY WCYYAQFQZQEUEN-UHFFFAOYSA-N; CHEMSPIDER 21541; Comment: PrecursorMz=195.9129, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 1 195.9127 999 NAME: 3,5,6-Trichloro-2-pyridinol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 195.9129 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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(NC(=O)C=1Cl)=C(Cl)C1 INCHI: InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10) INCHIKEY: InChIKey=YWTYJOPNNQFBPC-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C5H2Cl3N1O1 RETENTIONTIME: 9.7 IONMODE: Negative Links: MassBank EA270461; CAS 6515-38-4; PUBCHEM CID; INCHIKEY WCYYAQFQZQEUEN-UHFFFAOYSA-N; CHEMSPIDER 21541; Comment: PrecursorMz=195.9129, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 195.9123 999 NAME: 3,5,6-Trichloro-2-pyridinol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 195.9129 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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(NC(=O)C=1Cl)=C(Cl)C1 INCHI: InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10) INCHIKEY: InChIKey=YWTYJOPNNQFBPC-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C5H2Cl3N1O1 RETENTIONTIME: 9.7 IONMODE: Negative Links: MassBank EA270464; CAS 6515-38-4; PUBCHEM CID; INCHIKEY WCYYAQFQZQEUEN-UHFFFAOYSA-N; CHEMSPIDER 21541; Comment: PrecursorMz=195.9129, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 159.9364 5 195.9129 999 NAME: Imidacloprid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 254.045 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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: 4.6 IONMODE: Negative Links: MassBank EA270951; CAS 138261-41-3; CHEBI 5870; KEGG C11110; PUBCHEM CID; INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N; CHEMSPIDER 77934; Comment: PrecursorMz=254.045, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 3 153.0225 999 207.0442 249 210.044 179 NAME: Imidacloprid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 254.045 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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: 4.6 IONMODE: Negative Links: MassBank EA270952; CAS 138261-41-3; CHEBI 5870; KEGG C11110; PUBCHEM CID; INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N; CHEMSPIDER 77934; Comment: PrecursorMz=254.045, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 254.0449 999 NAME: Imidacloprid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 254.045 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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: 4.6 IONMODE: Negative Links: MassBank EA270953; CAS 138261-41-3; CHEBI 5870; KEGG C11110; PUBCHEM CID; INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N; CHEMSPIDER 77934; Comment: PrecursorMz=254.045, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 153.0223 103 254.045 999 NAME: Imidacloprid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 254.045 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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: 4.6 IONMODE: Negative Links: MassBank EA270954; CAS 138261-41-3; CHEBI 5870; KEGG C11110; PUBCHEM CID; INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N; CHEMSPIDER 77934; Comment: PrecursorMz=254.045, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 1 254.0453 999 NAME: Imidacloprid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 254.045 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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: 4.6 IONMODE: Negative Links: MassBank EA270955; CAS 138261-41-3; CHEBI 5870; KEGG C11110; PUBCHEM CID; INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N; CHEMSPIDER 77934; Comment: PrecursorMz=254.045, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 85.9994 999 NAME: Imidacloprid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 254.045 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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: 4.6 IONMODE: Negative Links: MassBank EA270956; CAS 138261-41-3; CHEBI 5870; KEGG C11110; PUBCHEM CID; INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N; CHEMSPIDER 77934; Comment: PrecursorMz=254.045, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 85.9993 999 NAME: Imidacloprid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 254.045 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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: 4.6 IONMODE: Negative Links: MassBank EA270958; CAS 138261-41-3; CHEBI 5870; KEGG C11110; PUBCHEM CID; INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N; CHEMSPIDER 77934; Comment: PrecursorMz=254.045, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 153.0219 15 254.0447 999 NAME: Imidacloprid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 254.045 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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: 4.6 IONMODE: Negative Links: MassBank EA270959; CAS 138261-41-3; CHEBI 5870; KEGG C11110; PUBCHEM CID; INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N; CHEMSPIDER 77934; Comment: PrecursorMz=254.045, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 153.0224 96 254.0446 999 NAME: Imidacloprid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 254.045 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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: 4.6 IONMODE: Negative Links: MassBank EA270964; CAS 138261-41-3; CHEBI 5870; KEGG C11110; PUBCHEM CID; INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N; CHEMSPIDER 77934; Comment: PrecursorMz=254.045, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 3 153.0223 999 207.0439 143 210.0435 157 NAME: MCPB; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 227.048 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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(Cl)cc1)C)OCCCC(O)=O INCHI: InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14) INCHIKEY: InChIKey=YWTYJOPNNQFBPC-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C11H13ClO3 RETENTIONTIME: 11.9 IONMODE: Negative Links: MassBank EA271051; CAS 94-81-5; PUBCHEM CID; INCHIKEY LLWADFLAOKUBDR-UHFFFAOYSA-N; CHEMSPIDER 6938; Comment: PrecursorMz=227.048, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 141.0112 999 158.9786 306 NAME: MCPB; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 227.048 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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(Cl)cc1)C)OCCCC(O)=O INCHI: InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14) INCHIKEY: InChIKey=YWTYJOPNNQFBPC-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C11H13ClO3 RETENTIONTIME: 11.9 IONMODE: Negative Links: MassBank EA271052; CAS 94-81-5; PUBCHEM CID; INCHIKEY LLWADFLAOKUBDR-UHFFFAOYSA-N; CHEMSPIDER 6938; Comment: PrecursorMz=227.048, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 141.0114 999 NAME: MCPB; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 227.048 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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(Cl)cc1)C)OCCCC(O)=O INCHI: InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14) INCHIKEY: InChIKey=YFGYUFNIOHWBOB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C11H13ClO3 RETENTIONTIME: 11.9 IONMODE: Negative Links: MassBank EA271053; CAS 94-81-5; PUBCHEM CID; INCHIKEY LLWADFLAOKUBDR-UHFFFAOYSA-N; CHEMSPIDER 6938; Comment: PrecursorMz=227.048, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 141.011 999 NAME: MCPB; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 227.048 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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(Cl)cc1)C)OCCCC(O)=O INCHI: InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14) INCHIKEY: InChIKey=YFGYUFNIOHWBOB-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C11H13ClO3 RETENTIONTIME: 11.9 IONMODE: Negative Links: MassBank EA271054; CAS 94-81-5; PUBCHEM CID; INCHIKEY LLWADFLAOKUBDR-UHFFFAOYSA-N; CHEMSPIDER 6938; Comment: PrecursorMz=227.048, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 1 141.0113 999 NAME: MCPB; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 227.048 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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(Cl)cc1)C)OCCCC(O)=O INCHI: InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14) INCHIKEY: InChIKey=YFGYUFNIOHWBOB-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C11H13ClO3 RETENTIONTIME: 11.9 IONMODE: Negative Links: MassBank EA271055; CAS 94-81-5; PUBCHEM CID; INCHIKEY LLWADFLAOKUBDR-UHFFFAOYSA-N; CHEMSPIDER 6938; Comment: PrecursorMz=227.048, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 141.0111 999 NAME: MCPB; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 227.048 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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(Cl)cc1)C)OCCCC(O)=O INCHI: InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14) INCHIKEY: InChIKey=YFGYUFNIOHWBOB-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C11H13ClO3 RETENTIONTIME: 11.9 IONMODE: Negative Links: MassBank EA271056; CAS 94-81-5; PUBCHEM CID; INCHIKEY LLWADFLAOKUBDR-UHFFFAOYSA-N; CHEMSPIDER 6938; Comment: PrecursorMz=227.048, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 141.0116 999 NAME: MCPB; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 227.048 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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(Cl)cc1)C)OCCCC(O)=O INCHI: InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14) INCHIKEY: InChIKey=YFGYUFNIOHWBOB-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C11H13ClO3 RETENTIONTIME: 11.9 IONMODE: Negative Links: MassBank EA271058; CAS 94-81-5; PUBCHEM CID; INCHIKEY LLWADFLAOKUBDR-UHFFFAOYSA-N; CHEMSPIDER 6938; Comment: PrecursorMz=227.048, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 141.0112 999 NAME: MCPB; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 227.048 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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(Cl)cc1)C)OCCCC(O)=O INCHI: InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14) INCHIKEY: InChIKey=YFGYUFNIOHWBOB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C11H13ClO3 RETENTIONTIME: 11.9 IONMODE: Negative Links: MassBank EA271059; CAS 94-81-5; PUBCHEM CID; INCHIKEY LLWADFLAOKUBDR-UHFFFAOYSA-N; CHEMSPIDER 6938; Comment: PrecursorMz=227.048, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 141.0109 999 NAME: MCPB; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 227.048 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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(Cl)cc1)C)OCCCC(O)=O INCHI: InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14) INCHIKEY: InChIKey=YFGYUFNIOHWBOB-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C11H13ClO3 RETENTIONTIME: 11.9 IONMODE: Negative Links: MassBank EA271060; CAS 94-81-5; PUBCHEM CID; INCHIKEY LLWADFLAOKUBDR-UHFFFAOYSA-N; CHEMSPIDER 6938; Comment: PrecursorMz=227.048, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 1 141.0111 999 NAME: MCPB; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 227.048 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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(Cl)cc1)C)OCCCC(O)=O INCHI: InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14) INCHIKEY: InChIKey=YFGYUFNIOHWBOB-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C11H13ClO3 RETENTIONTIME: 11.9 IONMODE: Negative Links: MassBank EA271064; CAS 94-81-5; PUBCHEM CID; INCHIKEY LLWADFLAOKUBDR-UHFFFAOYSA-N; CHEMSPIDER 6938; Comment: PrecursorMz=227.048, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 141.0111 792 158.9784 999 NAME: Perfluorobutyric acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 212.9792 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13) INCHIKEY: InChIKey=YFGYUFNIOHWBOB-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C4HF7O2 RETENTIONTIME: 5.1 IONMODE: Negative Links: MassBank EA271351; CAS 375-22-4; PUBCHEM CID; INCHIKEY YPJUNDFVDDCYIH-UHFFFAOYSA-N; CHEMSPIDER 9394; Comment: PrecursorMz=212.9792, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 168.9896 999 212.9789 18 NAME: Perfluorobutyric acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 212.9792 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13) INCHIKEY: InChIKey=YFGYUFNIOHWBOB-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C4HF7O2 RETENTIONTIME: 5.1 IONMODE: Negative Links: MassBank EA271352; CAS 375-22-4; PUBCHEM CID; INCHIKEY YPJUNDFVDDCYIH-UHFFFAOYSA-N; CHEMSPIDER 9394; Comment: PrecursorMz=212.9792, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 168.9896 999 212.9791 106 NAME: Perfluorobutyric acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 212.9792 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13) INCHIKEY: InChIKey=YFGYUFNIOHWBOB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C4HF7O2 RETENTIONTIME: 5.1 IONMODE: Negative Links: MassBank EA271353; CAS 375-22-4; PUBCHEM CID; INCHIKEY YPJUNDFVDDCYIH-UHFFFAOYSA-N; CHEMSPIDER 9394; Comment: PrecursorMz=212.9792, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 168.9897 999 NAME: Perfluorobutyric acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 212.9792 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13) INCHIKEY: InChIKey=YFGYUFNIOHWBOB-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C4HF7O2 RETENTIONTIME: 5.1 IONMODE: Negative Links: MassBank EA271357; CAS 375-22-4; PUBCHEM CID; INCHIKEY YPJUNDFVDDCYIH-UHFFFAOYSA-N; CHEMSPIDER 9394; Comment: PrecursorMz=212.9792, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 168.9897 999 NAME: Perfluorobutyric acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 212.9792 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13) INCHIKEY: InChIKey=YFGYUFNIOHWBOB-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C4HF7O2 RETENTIONTIME: 5.1 IONMODE: Negative Links: MassBank EA271358; CAS 375-22-4; PUBCHEM CID; INCHIKEY YPJUNDFVDDCYIH-UHFFFAOYSA-N; CHEMSPIDER 9394; Comment: PrecursorMz=212.9792, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 168.9893 999 212.9784 85 NAME: Perfluorobutyric acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 212.9792 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13) INCHIKEY: InChIKey=YFGYUFNIOHWBOB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C4HF7O2 RETENTIONTIME: 5.1 IONMODE: Negative Links: MassBank EA271359; CAS 375-22-4; PUBCHEM CID; INCHIKEY YPJUNDFVDDCYIH-UHFFFAOYSA-N; CHEMSPIDER 9394; Comment: PrecursorMz=212.9792, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 168.9893 999 NAME: Perfluorobutyric acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 212.9792 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13) INCHIKEY: InChIKey=ZLIBICFPKPWGIZ-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C4HF7O2 RETENTIONTIME: 5.1 IONMODE: Negative Links: MassBank EA271360; CAS 375-22-4; PUBCHEM CID; INCHIKEY YPJUNDFVDDCYIH-UHFFFAOYSA-N; CHEMSPIDER 9394; Comment: PrecursorMz=212.9792, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 1 168.9892 999 NAME: Perfluoropentanoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 262.976 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C5HF9O2/c6-2(7,1(15)16)3(8,9)4(10,11)5(12,13)14/h(H,15,16) INCHIKEY: InChIKey=ZLIBICFPKPWGIZ-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C5HF9O2 RETENTIONTIME: 7.3 IONMODE: Negative Links: MassBank EA271451; CAS 2706-90-3; PUBCHEM CID; INCHIKEY CXZGQIAOTKWCDB-UHFFFAOYSA-N; CHEMSPIDER 68426; Comment: PrecursorMz=262.976, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 196.9834 1 218.9862 999 NAME: Perfluoropentanoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 262.976 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C5HF9O2/c6-2(7,1(15)16)3(8,9)4(10,11)5(12,13)14/h(H,15,16) INCHIKEY: InChIKey=ZLIBICFPKPWGIZ-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C5HF9O2 RETENTIONTIME: 7.3 IONMODE: Negative Links: MassBank EA271452; CAS 2706-90-3; PUBCHEM CID; INCHIKEY CXZGQIAOTKWCDB-UHFFFAOYSA-N; CHEMSPIDER 68426; Comment: PrecursorMz=262.976, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 218.986 999 NAME: Perfluoropentanoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 262.976 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C5HF9O2/c6-2(7,1(15)16)3(8,9)4(10,11)5(12,13)14/h(H,15,16) INCHIKEY: InChIKey=ZLIBICFPKPWGIZ-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C5HF9O2 RETENTIONTIME: 7.3 IONMODE: Negative Links: MassBank EA271457; CAS 2706-90-3; PUBCHEM CID; INCHIKEY CXZGQIAOTKWCDB-UHFFFAOYSA-N; CHEMSPIDER 68426; Comment: PrecursorMz=262.976, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 218.9865 999 NAME: Perfluoropentanoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 262.976 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C5HF9O2/c6-2(7,1(15)16)3(8,9)4(10,11)5(12,13)14/h(H,15,16) INCHIKEY: InChIKey=ZLIBICFPKPWGIZ-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C5HF9O2 RETENTIONTIME: 7.3 IONMODE: Negative Links: MassBank EA271458; CAS 2706-90-3; PUBCHEM CID; INCHIKEY CXZGQIAOTKWCDB-UHFFFAOYSA-N; CHEMSPIDER 68426; Comment: PrecursorMz=262.976, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 196.9834 11 218.9858 999 NAME: Perfluoropentanoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 262.976 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C5HF9O2/c6-2(7,1(15)16)3(8,9)4(10,11)5(12,13)14/h(H,15,16) INCHIKEY: InChIKey=ZLIBICFPKPWGIZ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C5HF9O2 RETENTIONTIME: 7.3 IONMODE: Negative Links: MassBank EA271459; CAS 2706-90-3; PUBCHEM CID; INCHIKEY CXZGQIAOTKWCDB-UHFFFAOYSA-N; CHEMSPIDER 68426; Comment: PrecursorMz=262.976, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 218.9857 999 NAME: Perfluoropentanoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 262.976 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C5HF9O2/c6-2(7,1(15)16)3(8,9)4(10,11)5(12,13)14/h(H,15,16) INCHIKEY: InChIKey=ZLIBICFPKPWGIZ-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C5HF9O2 RETENTIONTIME: 7.3 IONMODE: Negative Links: MassBank EA271460; CAS 2706-90-3; PUBCHEM CID; INCHIKEY CXZGQIAOTKWCDB-UHFFFAOYSA-N; CHEMSPIDER 68426; Comment: PrecursorMz=262.976, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 1 218.9865 999 NAME: Perfluorohexanoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 312.9728 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19) INCHIKEY: InChIKey=ZLIBICFPKPWGIZ-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C6HF11O2 RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA271551; CAS 307-24-4; PUBCHEM CID; INCHIKEY PXUULQAPEKKVAH-UHFFFAOYSA-N; CHEMSPIDER 60864; Comment: PrecursorMz=312.9728, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 268.9834 999 312.9734 2 NAME: Perfluorohexanoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 312.9728 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19) INCHIKEY: InChIKey=ZLIBICFPKPWGIZ-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C6HF11O2 RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA271552; CAS 307-24-4; PUBCHEM CID; INCHIKEY PXUULQAPEKKVAH-UHFFFAOYSA-N; CHEMSPIDER 60864; Comment: PrecursorMz=312.9728, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 268.9833 999 NAME: Perfluorohexanoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 312.9728 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19) INCHIKEY: InChIKey=ZLIBICFPKPWGIZ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C6HF11O2 RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA271553; CAS 307-24-4; PUBCHEM CID; INCHIKEY PXUULQAPEKKVAH-UHFFFAOYSA-N; CHEMSPIDER 60864; Comment: PrecursorMz=312.9728, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 118.9928 999 NAME: Perfluorohexanoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 312.9728 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19) INCHIKEY: InChIKey=ZLIBICFPKPWGIZ-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C6HF11O2 RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA271554; CAS 307-24-4; PUBCHEM CID; INCHIKEY PXUULQAPEKKVAH-UHFFFAOYSA-N; CHEMSPIDER 60864; Comment: PrecursorMz=312.9728, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 1 118.9921 999 NAME: Perfluorohexanoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 312.9728 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19) INCHIKEY: InChIKey=ZLIBICFPKPWGIZ-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C6HF11O2 RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA271555; CAS 307-24-4; PUBCHEM CID; INCHIKEY PXUULQAPEKKVAH-UHFFFAOYSA-N; CHEMSPIDER 60864; Comment: PrecursorMz=312.9728, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 118.9927 999 NAME: Perfluorohexanoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 312.9728 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19) INCHIKEY: InChIKey=ZLIBICFPKPWGIZ-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C6HF11O2 RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA271557; CAS 307-24-4; PUBCHEM CID; INCHIKEY PXUULQAPEKKVAH-UHFFFAOYSA-N; CHEMSPIDER 60864; Comment: PrecursorMz=312.9728, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 2 268.9836 999 312.9828 275 NAME: Perfluorohexanoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 312.9728 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19) INCHIKEY: InChIKey=ZLIBICFPKPWGIZ-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C6HF11O2 RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA271558; CAS 307-24-4; PUBCHEM CID; INCHIKEY PXUULQAPEKKVAH-UHFFFAOYSA-N; CHEMSPIDER 60864; Comment: PrecursorMz=312.9728, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 268.9828 999 312.9713 20 NAME: Perfluorohexanoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 312.9728 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19) INCHIKEY: InChIKey=IKCXDZCEWZARFL-VBKFSLOCSA-N COLLISIONENERGY: 30 FORMULA: C6HF11O2 RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA271559; CAS 307-24-4; PUBCHEM CID; INCHIKEY PXUULQAPEKKVAH-UHFFFAOYSA-N; CHEMSPIDER 60864; Comment: PrecursorMz=312.9728, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 3 118.9926 422 268.9821 999 312.9834 152 NAME: Perfluoroheptanoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 362.9696 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22) INCHIKEY: InChIKey=IKCXDZCEWZARFL-VBKFSLOCSA-N COLLISIONENERGY: 35 FORMULA: C7HF13O2 RETENTIONTIME: 11.1 IONMODE: Negative Links: MassBank EA271651; CAS 375-85-9; PUBCHEM CID; INCHIKEY ZWBAMYVPMDSJGQ-UHFFFAOYSA-N; CHEMSPIDER 61135; Comment: PrecursorMz=362.9696, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 3 168.9891 28 318.9798 999 362.982 6 NAME: Perfluoroheptanoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 362.9696 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22) INCHIKEY: InChIKey=IKCXDZCEWZARFL-VBKFSLOCSA-N COLLISIONENERGY: 15 FORMULA: C7HF13O2 RETENTIONTIME: 11.1 IONMODE: Negative Links: MassBank EA271652; CAS 375-85-9; PUBCHEM CID; INCHIKEY ZWBAMYVPMDSJGQ-UHFFFAOYSA-N; CHEMSPIDER 61135; Comment: PrecursorMz=362.9696, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 168.9891 87 318.9792 999 NAME: Perfluoroheptanoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 362.9696 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22) INCHIKEY: InChIKey=IKCXDZCEWZARFL-VBKFSLOCSA-N COLLISIONENERGY: 30 FORMULA: C7HF13O2 RETENTIONTIME: 11.1 IONMODE: Negative Links: MassBank EA271653; CAS 375-85-9; PUBCHEM CID; INCHIKEY ZWBAMYVPMDSJGQ-UHFFFAOYSA-N; CHEMSPIDER 61135; Comment: PrecursorMz=362.9696, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 118.9925 206 168.9894 999 NAME: Perfluoroheptanoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 362.9696 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22) INCHIKEY: InChIKey=IKCXDZCEWZARFL-VBKFSLOCSA-N COLLISIONENERGY: 45 FORMULA: C7HF13O2 RETENTIONTIME: 11.1 IONMODE: Negative Links: MassBank EA271654; CAS 375-85-9; PUBCHEM CID; INCHIKEY ZWBAMYVPMDSJGQ-UHFFFAOYSA-N; CHEMSPIDER 61135; Comment: PrecursorMz=362.9696, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 118.9921 609 168.9894 999 NAME: Perfluoroheptanoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 362.9696 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22) INCHIKEY: InChIKey=IKCXDZCEWZARFL-VBKFSLOCSA-N COLLISIONENERGY: 60 FORMULA: C7HF13O2 RETENTIONTIME: 11.1 IONMODE: Negative Links: MassBank EA271655; CAS 375-85-9; PUBCHEM CID; INCHIKEY ZWBAMYVPMDSJGQ-UHFFFAOYSA-N; CHEMSPIDER 61135; Comment: PrecursorMz=362.9696, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 318.98 999 NAME: Perfluoroheptanoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 362.9696 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22) INCHIKEY: InChIKey=IKCXDZCEWZARFL-VBKFSLOCSA-N COLLISIONENERGY: 15 FORMULA: C7HF13O2 RETENTIONTIME: 11.1 IONMODE: Negative Links: MassBank EA271658; CAS 375-85-9; PUBCHEM CID; INCHIKEY ZWBAMYVPMDSJGQ-UHFFFAOYSA-N; CHEMSPIDER 61135; Comment: PrecursorMz=362.9696, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 168.9891 104 318.9799 999 NAME: Perfluoroheptanoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 362.9696 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22) INCHIKEY: InChIKey=IKCXDZCEWZARFL-VBKFSLOCSA-N COLLISIONENERGY: 30 FORMULA: C7HF13O2 RETENTIONTIME: 11.1 IONMODE: Negative Links: MassBank EA271659; CAS 375-85-9; PUBCHEM CID; INCHIKEY ZWBAMYVPMDSJGQ-UHFFFAOYSA-N; CHEMSPIDER 61135; Comment: PrecursorMz=362.9696, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 4 118.9925 133 168.9892 999 318.9796 212 362.9803 131 NAME: Perfluorooctanoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 412.9664 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25) INCHIKEY: InChIKey=IKCXDZCEWZARFL-VBKFSLOCSA-N COLLISIONENERGY: 35 FORMULA: C8HF15O2 RETENTIONTIME: 12.6 IONMODE: Negative Links: MassBank EA271751; CAS 335-67-1; PUBCHEM CID; INCHIKEY SNGREZUHAYWORS-UHFFFAOYSA-N; CHEMSPIDER 9180; Comment: PrecursorMz=412.9664, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 4 168.9893 40 218.9863 23 368.9771 999 412.9771 8 NAME: Perfluorooctanoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 412.9664 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25) INCHIKEY: InChIKey=IKCXDZCEWZARFL-VBKFSLOCSA-N COLLISIONENERGY: 15 FORMULA: C8HF15O2 RETENTIONTIME: 12.6 IONMODE: Negative Links: MassBank EA271752; CAS 335-67-1; PUBCHEM CID; INCHIKEY SNGREZUHAYWORS-UHFFFAOYSA-N; CHEMSPIDER 9180; Comment: PrecursorMz=412.9664, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 3 168.9891 275 218.9854 120 368.9756 999 NAME: Perfluorooctanoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 412.9664 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25) INCHIKEY: InChIKey=IKCXDZCEWZARFL-VBKFSLOCSA-N COLLISIONENERGY: 30 FORMULA: C8HF15O2 RETENTIONTIME: 12.6 IONMODE: Negative Links: MassBank EA271753; CAS 335-67-1; PUBCHEM CID; INCHIKEY SNGREZUHAYWORS-UHFFFAOYSA-N; CHEMSPIDER 9180; Comment: PrecursorMz=412.9664, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 168.9893 999 NAME: Perfluorooctanoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 412.9664 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25) INCHIKEY: InChIKey=IKCXDZCEWZARFL-VBKFSLOCSA-N COLLISIONENERGY: 45 FORMULA: C8HF15O2 RETENTIONTIME: 12.6 IONMODE: Negative Links: MassBank EA271754; CAS 335-67-1; PUBCHEM CID; INCHIKEY SNGREZUHAYWORS-UHFFFAOYSA-N; CHEMSPIDER 9180; Comment: PrecursorMz=412.9664, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 1 168.9896 999 NAME: Perfluorooctanoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 412.9664 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25) INCHIKEY: InChIKey=IKCXDZCEWZARFL-VBKFSLOCSA-N COLLISIONENERGY: 90 FORMULA: C8HF15O2 RETENTIONTIME: 12.6 IONMODE: Negative Links: MassBank EA271757; CAS 335-67-1; PUBCHEM CID; INCHIKEY SNGREZUHAYWORS-UHFFFAOYSA-N; CHEMSPIDER 9180; Comment: PrecursorMz=412.9664, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 2 368.9777 889 412.9758 999 NAME: Perfluorooctanoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 412.9664 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25) INCHIKEY: InChIKey=IKCXDZCEWZARFL-VBKFSLOCSA-N COLLISIONENERGY: 15 FORMULA: C8HF15O2 RETENTIONTIME: 12.6 IONMODE: Negative Links: MassBank EA271758; CAS 335-67-1; PUBCHEM CID; INCHIKEY SNGREZUHAYWORS-UHFFFAOYSA-N; CHEMSPIDER 9180; Comment: PrecursorMz=412.9664, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 4 168.9891 246 218.9856 82 368.9768 999 412.9791 49 NAME: Perfluorooctanoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 412.9664 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25) INCHIKEY: InChIKey=SKHXRNHSZTXSLP-UKTHLTGXNA-N COLLISIONENERGY: 30 FORMULA: C8HF15O2 RETENTIONTIME: 12.6 IONMODE: Negative Links: MassBank EA271759; CAS 335-67-1; PUBCHEM CID; INCHIKEY SNGREZUHAYWORS-UHFFFAOYSA-N; CHEMSPIDER 9180; Comment: PrecursorMz=412.9664, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 168.9891 999 218.986 177 NAME: Perfluorooctanoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 412.9664 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25) INCHIKEY: InChIKey=SKHXRNHSZTXSLP-UKTHLTGXNA-N COLLISIONENERGY: 45 FORMULA: C8HF15O2 RETENTIONTIME: 12.6 IONMODE: Negative Links: MassBank EA271760; CAS 335-67-1; PUBCHEM CID; INCHIKEY SNGREZUHAYWORS-UHFFFAOYSA-N; CHEMSPIDER 9180; Comment: PrecursorMz=412.9664, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 168.989 999 412.9771 867 NAME: Perfluorononanoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 462.9632 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)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/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28) INCHIKEY: InChIKey=SKHXRNHSZTXSLP-UKTHLTGXNA-N COLLISIONENERGY: 35 FORMULA: C9HF17O2 RETENTIONTIME: 13.9 IONMODE: Negative Links: MassBank EA271851; CAS 375-95-1; PUBCHEM CID; INCHIKEY UZUFPBIDKMEQEQ-UHFFFAOYSA-N; CHEMSPIDER 61138; Comment: PrecursorMz=462.9632, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 4 168.989 24 218.9859 78 268.9834 13 418.9733 999 NAME: Perfluorononanoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 462.9632 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)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/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28) INCHIKEY: InChIKey=SKHXRNHSZTXSLP-UKTHLTGXNA-N COLLISIONENERGY: 15 FORMULA: C9HF17O2 RETENTIONTIME: 13.9 IONMODE: Negative Links: MassBank EA271852; CAS 375-95-1; PUBCHEM CID; INCHIKEY UZUFPBIDKMEQEQ-UHFFFAOYSA-N; CHEMSPIDER 61138; Comment: PrecursorMz=462.9632, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 218.9856 323 418.9719 999 NAME: Perfluorononanoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 462.9632 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)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/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28) INCHIKEY: InChIKey=SKHXRNHSZTXSLP-UKTHLTGXNA-N COLLISIONENERGY: 30 FORMULA: C9HF17O2 RETENTIONTIME: 13.9 IONMODE: Negative Links: MassBank EA271853; CAS 375-95-1; PUBCHEM CID; INCHIKEY UZUFPBIDKMEQEQ-UHFFFAOYSA-N; CHEMSPIDER 61138; Comment: PrecursorMz=462.9632, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 168.9887 999 218.9861 468 NAME: Perfluorononanoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 462.9632 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)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/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28) INCHIKEY: InChIKey=SKHXRNHSZTXSLP-UKTHLTGXNA-N COLLISIONENERGY: 45 FORMULA: C9HF17O2 RETENTIONTIME: 13.9 IONMODE: Negative Links: MassBank EA271854; CAS 375-95-1; PUBCHEM CID; INCHIKEY UZUFPBIDKMEQEQ-UHFFFAOYSA-N; CHEMSPIDER 61138; Comment: PrecursorMz=462.9632, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 1 168.9901 999 NAME: Perfluorononanoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 462.9632 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)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/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28) INCHIKEY: InChIKey=SKHXRNHSZTXSLP-UKTHLTGXNA-N COLLISIONENERGY: 75 FORMULA: C9HF17O2 RETENTIONTIME: 13.9 IONMODE: Negative Links: MassBank EA271856; CAS 375-95-1; PUBCHEM CID; INCHIKEY UZUFPBIDKMEQEQ-UHFFFAOYSA-N; CHEMSPIDER 61138; Comment: PrecursorMz=462.9632, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 418.9727 999 NAME: Perfluorononanoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 462.9632 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)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/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28) INCHIKEY: InChIKey=SKHXRNHSZTXSLP-UKTHLTGXNA-N COLLISIONENERGY: 90 FORMULA: C9HF17O2 RETENTIONTIME: 13.9 IONMODE: Negative Links: MassBank EA271857; CAS 375-95-1; PUBCHEM CID; INCHIKEY UZUFPBIDKMEQEQ-UHFFFAOYSA-N; CHEMSPIDER 61138; Comment: PrecursorMz=462.9632, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 418.9739 999 NAME: Perfluorononanoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 462.9632 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)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/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28) INCHIKEY: InChIKey=SKHXRNHSZTXSLP-UKTHLTGXNA-N COLLISIONENERGY: 15 FORMULA: C9HF17O2 RETENTIONTIME: 13.9 IONMODE: Negative Links: MassBank EA271858; CAS 375-95-1; PUBCHEM CID; INCHIKEY UZUFPBIDKMEQEQ-UHFFFAOYSA-N; CHEMSPIDER 61138; Comment: PrecursorMz=462.9632, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 4 168.9892 292 218.9862 366 268.9834 143 418.9722 999 NAME: Perfluorononanoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 462.9632 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)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/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28) INCHIKEY: InChIKey=SKHXRNHSZTXSLP-UKTHLTGXNA-N COLLISIONENERGY: 30 FORMULA: C9HF17O2 RETENTIONTIME: 13.9 IONMODE: Negative Links: MassBank EA271859; CAS 375-95-1; PUBCHEM CID; INCHIKEY UZUFPBIDKMEQEQ-UHFFFAOYSA-N; CHEMSPIDER 61138; Comment: PrecursorMz=462.9632, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 168.989 999 218.9858 412 NAME: Perfluorodecanoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 512.96 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)C(F)(F)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/C10HF19O2/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h(H,30,31) INCHIKEY: InChIKey=SKHXRNHSZTXSLP-UKTHLTGXNA-N COLLISIONENERGY: 35 FORMULA: C10HF19O2 RETENTIONTIME: 15.2 IONMODE: Negative Links: MassBank EA272051; CAS 335-76-2; PUBCHEM CID; INCHIKEY PCIUEQPBYFRTEM-UHFFFAOYSA-N; CHEMSPIDER 9181; Comment: PrecursorMz=512.96, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 3 218.986 52 268.9826 43 468.9703 999 NAME: Perfluorodecanoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 512.96 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)C(F)(F)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/C10HF19O2/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h(H,30,31) INCHIKEY: InChIKey=SKHXRNHSZTXSLP-UKTHLTGXNA-N COLLISIONENERGY: 15 FORMULA: C10HF19O2 RETENTIONTIME: 15.2 IONMODE: Negative Links: MassBank EA272052; CAS 335-76-2; PUBCHEM CID; INCHIKEY PCIUEQPBYFRTEM-UHFFFAOYSA-N; CHEMSPIDER 9181; Comment: PrecursorMz=512.96, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 218.9862 999 NAME: Perfluorodecanoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 512.96 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)C(F)(F)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/C10HF19O2/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h(H,30,31) INCHIKEY: InChIKey=SKHXRNHSZTXSLP-UKTHLTGXNA-N COLLISIONENERGY: 30 FORMULA: C10HF19O2 RETENTIONTIME: 15.2 IONMODE: Negative Links: MassBank EA272053; CAS 335-76-2; PUBCHEM CID; INCHIKEY PCIUEQPBYFRTEM-UHFFFAOYSA-N; CHEMSPIDER 9181; Comment: PrecursorMz=512.96, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 468.9691 999 NAME: Perfluorodecanoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 512.96 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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(F)(F)C(F)(F)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/C10HF19O2/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h(H,30,31) INCHIKEY: InChIKey=SKHXRNHSZTXSLP-UKTHLTGXNA-N COLLISIONENERGY: 15 FORMULA: C10HF19O2 RETENTIONTIME: 15.2 IONMODE: Negative Links: MassBank EA272058; CAS 335-76-2; PUBCHEM CID; INCHIKEY PCIUEQPBYFRTEM-UHFFFAOYSA-N; CHEMSPIDER 9181; Comment: PrecursorMz=512.96, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 218.9858 831 268.9823 999 NAME: Perfluoroundecanoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 562.9568 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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(=O)C(F)(F)C(F)(F)C(F)(F)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/C11HF21O2/c12-2(13,1(33)34)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)32/h(H,33,34) INCHIKEY: InChIKey=DFJVUWAHTQPQCV-MDWZMJQESA-N COLLISIONENERGY: 35 FORMULA: C11HF21O2 RETENTIONTIME: 16.3 IONMODE: Negative Links: MassBank EA272251; CAS 2058-94-8; PUBCHEM CID; INCHIKEY SIDINRCMMRKXGQ-UHFFFAOYSA-N; CHEMSPIDER 69649; Comment: PrecursorMz=562.9568, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 518.9658 999 NAME: Perfluoroundecanoic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 562.9568 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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(=O)C(F)(F)C(F)(F)C(F)(F)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/C11HF21O2/c12-2(13,1(33)34)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)32/h(H,33,34) INCHIKEY: InChIKey=DFJVUWAHTQPQCV-MDWZMJQESA-N COLLISIONENERGY: 15 FORMULA: C11HF21O2 RETENTIONTIME: 16.3 IONMODE: Negative Links: MassBank EA272252; CAS 2058-94-8; PUBCHEM CID; INCHIKEY SIDINRCMMRKXGQ-UHFFFAOYSA-N; CHEMSPIDER 69649; Comment: PrecursorMz=562.9568, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 518.9647 999 NAME: N-Ethylperfluoroctansulfonamid (N-EtFOSA); LC-ESI-ITFT; MS2; CE PRECURSORMZ: 525.9775 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: FC(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)NCC INCHI: InChI=1S/C10H6F17NO2S/c1-2-28-31(29,30)10(26,27)8(21,22)6(17,18)4(13,14)3(11,12)5(15,16)7(19,20)9(23,24)25/h28H,2H2,1H3 INCHIKEY: InChIKey=DFJVUWAHTQPQCV-MDWZMJQESA-N COLLISIONENERGY: 35 FORMULA: C10H6F17NO2S RETENTIONTIME: 17.1 IONMODE: Negative Links: MassBank EA273151; CAS 4151-50-2; PUBCHEM CID; INCHIKEY CCEKAJIANROZEO-UHFFFAOYSA-N; CHEMSPIDER 70194; Comment: PrecursorMz=525.9775, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 5 168.9895 491 218.9863 999 268.9828 260 361.9839 331 418.9727 153 NAME: N-Ethylperfluoroctansulfonamid (N-EtFOSA); LC-ESI-ITFT; MS2; CE PRECURSORMZ: 525.9775 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: FC(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)NCC INCHI: InChI=1S/C10H6F17NO2S/c1-2-28-31(29,30)10(26,27)8(21,22)6(17,18)4(13,14)3(11,12)5(15,16)7(19,20)9(23,24)25/h28H,2H2,1H3 INCHIKEY: InChIKey=DFJVUWAHTQPQCV-MDWZMJQESA-N COLLISIONENERGY: 30 FORMULA: C10H6F17NO2S RETENTIONTIME: 17.1 IONMODE: Negative Links: MassBank EA273153; CAS 4151-50-2; PUBCHEM CID; INCHIKEY CCEKAJIANROZEO-UHFFFAOYSA-N; CHEMSPIDER 70194; Comment: PrecursorMz=525.9775, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 218.9865 999 NAME: 6 PRECURSORMZ: 356.979 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)(C(/F)=C\C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8H2F12O2/c9-2(1-3(21)22)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1H,(H,21,22)/b2-1+ INCHIKEY: InChIKey=DFJVUWAHTQPQCV-MDWZMJQESA-N COLLISIONENERGY: 35 FORMULA: C8H2F12O2 RETENTIONTIME: 13.6 IONMODE: Negative Links: MassBank EA273251; INCHIKEY BKOBFLVYTXYFQZ-OWOJBTEDSA-N; CHEMSPIDER 28290257; Comment: PrecursorMz=356.979, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 292.9837 999 NAME: 6 PRECURSORMZ: 356.979 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)(C(/F)=C\C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8H2F12O2/c9-2(1-3(21)22)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1H,(H,21,22)/b2-1+ INCHIKEY: InChIKey=DFJVUWAHTQPQCV-MDWZMJQESA-N COLLISIONENERGY: 15 FORMULA: C8H2F12O2 RETENTIONTIME: 13.6 IONMODE: Negative Links: MassBank EA273252; INCHIKEY BKOBFLVYTXYFQZ-OWOJBTEDSA-N; CHEMSPIDER 28290257; Comment: PrecursorMz=356.979, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 292.9832 999 NAME: 6 PRECURSORMZ: 356.979 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)(C(/F)=C\C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8H2F12O2/c9-2(1-3(21)22)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1H,(H,21,22)/b2-1+ INCHIKEY: InChIKey=DFJVUWAHTQPQCV-MDWZMJQESA-N COLLISIONENERGY: 30 FORMULA: C8H2F12O2 RETENTIONTIME: 13.6 IONMODE: Negative Links: MassBank EA273253; INCHIKEY BKOBFLVYTXYFQZ-OWOJBTEDSA-N; CHEMSPIDER 28290257; Comment: PrecursorMz=356.979, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 292.9829 999 NAME: 6 PRECURSORMZ: 356.979 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)(C(/F)=C\C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8H2F12O2/c9-2(1-3(21)22)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1H,(H,21,22)/b2-1+ INCHIKEY: InChIKey=DFJVUWAHTQPQCV-MDWZMJQESA-N COLLISIONENERGY: 45 FORMULA: C8H2F12O2 RETENTIONTIME: 13.6 IONMODE: Negative Links: MassBank EA273254; INCHIKEY BKOBFLVYTXYFQZ-OWOJBTEDSA-N; CHEMSPIDER 28290257; Comment: PrecursorMz=356.979, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 1 292.9826 999 NAME: 6 PRECURSORMZ: 356.979 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)(C(/F)=C\C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8H2F12O2/c9-2(1-3(21)22)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1H,(H,21,22)/b2-1+ INCHIKEY: InChIKey=DFJVUWAHTQPQCV-MDWZMJQESA-N COLLISIONENERGY: 60 FORMULA: C8H2F12O2 RETENTIONTIME: 13.6 IONMODE: Negative Links: MassBank EA273255; INCHIKEY BKOBFLVYTXYFQZ-OWOJBTEDSA-N; CHEMSPIDER 28290257; Comment: PrecursorMz=356.979, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 3 92.9958 136 242.987 316 292.9836 999 NAME: 6 PRECURSORMZ: 356.979 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)(C(/F)=C\C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8H2F12O2/c9-2(1-3(21)22)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1H,(H,21,22)/b2-1+ INCHIKEY: InChIKey=DFJVUWAHTQPQCV-MDWZMJQESA-N COLLISIONENERGY: 75 FORMULA: C8H2F12O2 RETENTIONTIME: 13.6 IONMODE: Negative Links: MassBank EA273256; INCHIKEY BKOBFLVYTXYFQZ-OWOJBTEDSA-N; CHEMSPIDER 28290257; Comment: PrecursorMz=356.979, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 2 92.9962 566 242.9862 999 NAME: 6 PRECURSORMZ: 356.979 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)(C(/F)=C\C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8H2F12O2/c9-2(1-3(21)22)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1H,(H,21,22)/b2-1+ INCHIKEY: InChIKey=DFJVUWAHTQPQCV-MDWZMJQESA-N COLLISIONENERGY: 90 FORMULA: C8H2F12O2 RETENTIONTIME: 13.6 IONMODE: Negative Links: MassBank EA273257; INCHIKEY BKOBFLVYTXYFQZ-OWOJBTEDSA-N; CHEMSPIDER 28290257; Comment: PrecursorMz=356.979, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 92.9958 999 NAME: 6 PRECURSORMZ: 356.979 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)(C(/F)=C\C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8H2F12O2/c9-2(1-3(21)22)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1H,(H,21,22)/b2-1+ INCHIKEY: InChIKey=DFJVUWAHTQPQCV-MDWZMJQESA-N COLLISIONENERGY: 15 FORMULA: C8H2F12O2 RETENTIONTIME: 13.6 IONMODE: Negative Links: MassBank EA273258; INCHIKEY BKOBFLVYTXYFQZ-OWOJBTEDSA-N; CHEMSPIDER 28290257; Comment: PrecursorMz=356.979, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 292.9825 999 NAME: 6 PRECURSORMZ: 356.979 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)(C(/F)=C\C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8H2F12O2/c9-2(1-3(21)22)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1H,(H,21,22)/b2-1+ INCHIKEY: InChIKey=DFJVUWAHTQPQCV-MDWZMJQESA-N COLLISIONENERGY: 30 FORMULA: C8H2F12O2 RETENTIONTIME: 13.6 IONMODE: Negative Links: MassBank EA273259; INCHIKEY BKOBFLVYTXYFQZ-OWOJBTEDSA-N; CHEMSPIDER 28290257; Comment: PrecursorMz=356.979, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 292.9828 999 NAME: 6 PRECURSORMZ: 356.979 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)(C(/F)=C\C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8H2F12O2/c9-2(1-3(21)22)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1H,(H,21,22)/b2-1+ INCHIKEY: InChIKey=DFJVUWAHTQPQCV-MDWZMJQESA-N COLLISIONENERGY: 45 FORMULA: C8H2F12O2 RETENTIONTIME: 13.6 IONMODE: Negative Links: MassBank EA273260; INCHIKEY BKOBFLVYTXYFQZ-OWOJBTEDSA-N; CHEMSPIDER 28290257; Comment: PrecursorMz=356.979, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 242.9858 43 292.9827 999 NAME: 6 PRECURSORMZ: 356.979 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)(C(/F)=C\C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8H2F12O2/c9-2(1-3(21)22)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1H,(H,21,22)/b2-1+ INCHIKEY: InChIKey=OWEGWHBOCFMBLP-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C8H2F12O2 RETENTIONTIME: 13.6 IONMODE: Negative Links: MassBank EA273261; INCHIKEY BKOBFLVYTXYFQZ-OWOJBTEDSA-N; CHEMSPIDER 28290257; Comment: PrecursorMz=356.979, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 3 92.996 110 242.9864 326 292.9835 999 NAME: 6 PRECURSORMZ: 356.979 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)(C(/F)=C\C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8H2F12O2/c9-2(1-3(21)22)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1H,(H,21,22)/b2-1+ INCHIKEY: InChIKey=OWEGWHBOCFMBLP-UHFFFAOYNA-N COLLISIONENERGY: 75 FORMULA: C8H2F12O2 RETENTIONTIME: 13.6 IONMODE: Negative Links: MassBank EA273262; INCHIKEY BKOBFLVYTXYFQZ-OWOJBTEDSA-N; CHEMSPIDER 28290257; Comment: PrecursorMz=356.979, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 2 92.9958 691 242.9863 999 NAME: 6 PRECURSORMZ: 356.979 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)(C(/F)=C\C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8H2F12O2/c9-2(1-3(21)22)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1H,(H,21,22)/b2-1+ INCHIKEY: InChIKey=OWEGWHBOCFMBLP-UHFFFAOYNA-N COLLISIONENERGY: 90 FORMULA: C8H2F12O2 RETENTIONTIME: 13.6 IONMODE: Negative Links: MassBank EA273263; INCHIKEY BKOBFLVYTXYFQZ-OWOJBTEDSA-N; CHEMSPIDER 28290257; Comment: PrecursorMz=356.979, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 92.9958 999 NAME: 8 PRECURSORMZ: 456.9727 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)(C(/F)=C/C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C10H2F16O2/c11-2(1-3(27)28)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)26/h1H,(H,27,28)/b2-1- INCHIKEY: InChIKey=OWEGWHBOCFMBLP-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C10H2F16O2 RETENTIONTIME: 16.1 IONMODE: Negative Links: MassBank EA273351; PUBCHEM CID; INCHIKEY WHZXTVOEGZRRJM-UPHRSURJSA-N; CHEMSPIDER 9907905; Comment: PrecursorMz=456.9727, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 392.9755 999 NAME: 8 PRECURSORMZ: 456.9727 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)(C(/F)=C/C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C10H2F16O2/c11-2(1-3(27)28)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)26/h1H,(H,27,28)/b2-1- INCHIKEY: InChIKey=OWEGWHBOCFMBLP-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C10H2F16O2 RETENTIONTIME: 16.1 IONMODE: Negative Links: MassBank EA273353; PUBCHEM CID; INCHIKEY WHZXTVOEGZRRJM-UPHRSURJSA-N; CHEMSPIDER 9907905; Comment: PrecursorMz=456.9727, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 392.9764 999 NAME: 8 PRECURSORMZ: 456.9727 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)(C(/F)=C/C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C10H2F16O2/c11-2(1-3(27)28)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)26/h1H,(H,27,28)/b2-1- INCHIKEY: InChIKey=OWEGWHBOCFMBLP-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C10H2F16O2 RETENTIONTIME: 16.1 IONMODE: Negative Links: MassBank EA273359; PUBCHEM CID; INCHIKEY WHZXTVOEGZRRJM-UPHRSURJSA-N; CHEMSPIDER 9907905; Comment: PrecursorMz=456.9727, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 392.976 999 NAME: Azoxystrobin (free acid); LC-ESI-ITFT; MS2; CE PRECURSORMZ: 388.0939 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=OWEGWHBOCFMBLP-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C21H15N3O5 RETENTIONTIME: 8.9 IONMODE: Negative Links: MassBank EA273451; CAS 1185255-09-7; PUBCHEM CID; INCHIKEY IKCXDZCEWZARFL-VBKFSLOCSA-N; CHEMSPIDER 28184900; Comment: PrecursorMz=388.0939, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 4 142.041 250 168.0566 152 212.0466 999 312.0784 10 NAME: Azoxystrobin (free acid); LC-ESI-ITFT; MS2; CE PRECURSORMZ: 388.0939 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=OWEGWHBOCFMBLP-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C21H15N3O5 RETENTIONTIME: 8.9 IONMODE: Negative Links: MassBank EA273452; CAS 1185255-09-7; PUBCHEM CID; INCHIKEY IKCXDZCEWZARFL-VBKFSLOCSA-N; CHEMSPIDER 28184900; Comment: PrecursorMz=388.0939, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 212.0461 999 312.0774 362 NAME: Azoxystrobin (free acid); LC-ESI-ITFT; MS2; CE PRECURSORMZ: 388.0939 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=OWEGWHBOCFMBLP-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C21H15N3O5 RETENTIONTIME: 8.9 IONMODE: Negative Links: MassBank EA273453; CAS 1185255-09-7; PUBCHEM CID; INCHIKEY IKCXDZCEWZARFL-VBKFSLOCSA-N; CHEMSPIDER 28184900; Comment: PrecursorMz=388.0939, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 142.0411 673 168.0568 999 NAME: Azoxystrobin (free acid); LC-ESI-ITFT; MS2; CE PRECURSORMZ: 388.0939 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=OWEGWHBOCFMBLP-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C21H15N3O5 RETENTIONTIME: 8.9 IONMODE: Negative Links: MassBank EA273458; CAS 1185255-09-7; PUBCHEM CID; INCHIKEY IKCXDZCEWZARFL-VBKFSLOCSA-N; CHEMSPIDER 28184900; Comment: PrecursorMz=388.0939, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 4 142.0405 135 168.0564 92 212.0462 999 312.0779 238 NAME: Azoxystrobin (free acid); LC-ESI-ITFT; MS2; CE PRECURSORMZ: 388.0939 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=OWEGWHBOCFMBLP-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C21H15N3O5 RETENTIONTIME: 8.9 IONMODE: Negative Links: MassBank EA273459; CAS 1185255-09-7; PUBCHEM CID; INCHIKEY IKCXDZCEWZARFL-VBKFSLOCSA-N; CHEMSPIDER 28184900; Comment: PrecursorMz=388.0939, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 4 142.0408 667 168.0561 699 212.0467 999 312.0776 527 NAME: Ranitidine-S-oxide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 329.1289 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=OWEGWHBOCFMBLP-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C13H22N4O4S RETENTIONTIME: 0.9 IONMODE: Negative Links: MassBank EA273751; CAS 73851-70-4; PUBCHEM CID; INCHIKEY SKHXRNHSZTXSLP-UKTHLTGXSA-N; CHEMSPIDER 2298464; Comment: PrecursorMz=329.1289, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 4 116.0467 999 142.0624 105 144.0362 338 191.0369 412 NAME: Ranitidine-S-oxide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 329.1289 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=OWEGWHBOCFMBLP-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C13H22N4O4S RETENTIONTIME: 0.9 IONMODE: Negative Links: MassBank EA273755; CAS 73851-70-4; PUBCHEM CID; INCHIKEY SKHXRNHSZTXSLP-UKTHLTGXSA-N; CHEMSPIDER 2298464; Comment: PrecursorMz=329.1289, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 116.0462 999 NAME: Ranitidine-S-oxide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 329.1289 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=OWEGWHBOCFMBLP-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C13H22N4O4S RETENTIONTIME: 0.9 IONMODE: Negative Links: MassBank EA273758; CAS 73851-70-4; PUBCHEM CID; INCHIKEY SKHXRNHSZTXSLP-UKTHLTGXSA-N; CHEMSPIDER 2298464; Comment: PrecursorMz=329.1289, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 3 116.0466 999 144.036 664 174.9582 689 NAME: Ranitidine-S-oxide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 329.1289 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=KVEQCVKVIFQSGC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C13H22N4O4S RETENTIONTIME: 0.9 IONMODE: Negative Links: MassBank EA273759; CAS 73851-70-4; PUBCHEM CID; INCHIKEY SKHXRNHSZTXSLP-UKTHLTGXSA-N; CHEMSPIDER 2298464; Comment: PrecursorMz=329.1289, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 116.0464 999 NAME: Ranitidine N-oxide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 329.1289 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=KVEQCVKVIFQSGC-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C13H22N4O4S RETENTIONTIME: 2.5 IONMODE: Negative Links: MassBank EA273851; CAS 73857-20-2; PUBCHEM CID; INCHIKEY DFJVUWAHTQPQCV-MDWZMJQESA-N; CHEMSPIDER 2298463; Comment: PrecursorMz=329.1289, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 4 125.0067 135 142.0622 308 222.0833 999 329.1296 78 NAME: Ranitidine N-oxide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 329.1289 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=KVEQCVKVIFQSGC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C13H22N4O4S RETENTIONTIME: 2.5 IONMODE: Negative Links: MassBank EA273853; CAS 73857-20-2; PUBCHEM CID; INCHIKEY DFJVUWAHTQPQCV-MDWZMJQESA-N; CHEMSPIDER 2298463; Comment: PrecursorMz=329.1289, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 329.1293 999 NAME: Climbazol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 291.0906 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=KVEQCVKVIFQSGC-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C15H17ClN2O2 RETENTIONTIME: 8 IONMODE: Negative Links: MassBank EA273951; CAS 38083-17-9; PUBCHEM CID; INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N; CHEMSPIDER 34752; Comment: PrecursorMz=291.0906, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 5 221.0125 181 223.053 164 233.0117 177 234.02 999 263.0957 169 NAME: Climbazol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 291.0906 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=KVEQCVKVIFQSGC-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C15H17ClN2O2 RETENTIONTIME: 8 IONMODE: Negative Links: MassBank EA273952; CAS 38083-17-9; PUBCHEM CID; INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N; CHEMSPIDER 34752; Comment: PrecursorMz=291.0906, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 67.0304 999 NAME: Climbazol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 291.0906 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=KVEQCVKVIFQSGC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C15H17ClN2O2 RETENTIONTIME: 8 IONMODE: Negative Links: MassBank EA273953; CAS 38083-17-9; PUBCHEM CID; INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N; CHEMSPIDER 34752; Comment: PrecursorMz=291.0906, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 67.0303 999 NAME: Climbazol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 291.0906 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=KVEQCVKVIFQSGC-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C15H17ClN2O2 RETENTIONTIME: 8 IONMODE: Negative Links: MassBank EA273954; CAS 38083-17-9; PUBCHEM CID; INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N; CHEMSPIDER 34752; Comment: PrecursorMz=291.0906, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 1 67.0304 999 NAME: Climbazol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 291.0906 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=KVEQCVKVIFQSGC-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C15H17ClN2O2 RETENTIONTIME: 8 IONMODE: Negative Links: MassBank EA273955; CAS 38083-17-9; PUBCHEM CID; INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N; CHEMSPIDER 34752; Comment: PrecursorMz=291.0906, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 67.0303 999 NAME: Climbazol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 291.0906 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=KVEQCVKVIFQSGC-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C15H17ClN2O2 RETENTIONTIME: 8 IONMODE: Negative Links: MassBank EA273956; CAS 38083-17-9; PUBCHEM CID; INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N; CHEMSPIDER 34752; Comment: PrecursorMz=291.0906, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 67.0302 999 NAME: Climbazol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 291.0906 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=KVEQCVKVIFQSGC-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C15H17ClN2O2 RETENTIONTIME: 8 IONMODE: Negative Links: MassBank EA273957; CAS 38083-17-9; PUBCHEM CID; INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N; CHEMSPIDER 34752; Comment: PrecursorMz=291.0906, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 67.0302 999 NAME: Climbazol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 291.0906 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=KVEQCVKVIFQSGC-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C15H17ClN2O2 RETENTIONTIME: 8 IONMODE: Negative Links: MassBank EA273958; CAS 38083-17-9; PUBCHEM CID; INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N; CHEMSPIDER 34752; Comment: PrecursorMz=291.0906, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 67.0303 999 NAME: Climbazol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 291.0906 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=KVEQCVKVIFQSGC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C15H17ClN2O2 RETENTIONTIME: 8 IONMODE: Negative Links: MassBank EA273959; CAS 38083-17-9; PUBCHEM CID; INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N; CHEMSPIDER 34752; Comment: PrecursorMz=291.0906, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 67.0302 999 NAME: Climbazol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 291.0906 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=KVEQCVKVIFQSGC-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C15H17ClN2O2 RETENTIONTIME: 8 IONMODE: Negative Links: MassBank EA273960; CAS 38083-17-9; PUBCHEM CID; INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N; CHEMSPIDER 34752; Comment: PrecursorMz=291.0906, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 1 67.0302 999 NAME: Climbazol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 291.0906 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=KVEQCVKVIFQSGC-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C15H17ClN2O2 RETENTIONTIME: 8 IONMODE: Negative Links: MassBank EA273961; CAS 38083-17-9; PUBCHEM CID; INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N; CHEMSPIDER 34752; Comment: PrecursorMz=291.0906, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 67.0302 999 NAME: Climbazol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 291.0906 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=WJNRPILHGGKWCK-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C15H17ClN2O2 RETENTIONTIME: 8 IONMODE: Negative Links: MassBank EA273962; CAS 38083-17-9; PUBCHEM CID; INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N; CHEMSPIDER 34752; Comment: PrecursorMz=291.0906, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 67.0303 999 NAME: Climbazol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 291.0906 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=WJNRPILHGGKWCK-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C15H17ClN2O2 RETENTIONTIME: 8 IONMODE: Negative Links: MassBank EA273964; CAS 38083-17-9; PUBCHEM CID; INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N; CHEMSPIDER 34752; Comment: PrecursorMz=291.0906, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 5 221.0126 156 223.0536 121 233.0117 113 234.02 999 263.0954 174 NAME: Tritosulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 444.0207 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=WJNRPILHGGKWCK-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C13H9F6N5O4S RETENTIONTIME: 10.5 IONMODE: Negative Links: MassBank EA274051; CAS 142469-14-5; PUBCHEM CID; INCHIKEY KVEQCVKVIFQSGC-UHFFFAOYSA-N; CHEMSPIDER 9832635; Comment: PrecursorMz=444.0207, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 7 136.0129 3 161.0084 3 178.011 1 193.0346 999 194.0371 2 224.0001 33 401.0148 2 NAME: Tritosulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 444.0207 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=WJNRPILHGGKWCK-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C13H9F6N5O4S RETENTIONTIME: 10.5 IONMODE: Negative Links: MassBank EA274052; CAS 142469-14-5; PUBCHEM CID; INCHIKEY KVEQCVKVIFQSGC-UHFFFAOYSA-N; CHEMSPIDER 9832635; Comment: PrecursorMz=444.0207, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 4 193.0348 999 194.0383 4 224.001 5 444.0192 13 NAME: Tritosulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 444.0207 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=WJNRPILHGGKWCK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C13H9F6N5O4S RETENTIONTIME: 10.5 IONMODE: Negative Links: MassBank EA274053; CAS 142469-14-5; PUBCHEM CID; INCHIKEY KVEQCVKVIFQSGC-UHFFFAOYSA-N; CHEMSPIDER 9832635; Comment: PrecursorMz=444.0207, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 4 193.0347 999 194.0385 4 224.0003 5 444.0205 1 NAME: Tritosulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 444.0207 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=WJNRPILHGGKWCK-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C13H9F6N5O4S RETENTIONTIME: 10.5 IONMODE: Negative Links: MassBank EA274054; CAS 142469-14-5; PUBCHEM CID; INCHIKEY KVEQCVKVIFQSGC-UHFFFAOYSA-N; CHEMSPIDER 9832635; Comment: PrecursorMz=444.0207, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 4 66.0098 10 136.0126 11 193.0347 999 223.9994 3 NAME: Tritosulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 444.0207 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=WJNRPILHGGKWCK-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C13H9F6N5O4S RETENTIONTIME: 10.5 IONMODE: Negative Links: MassBank EA274055; CAS 142469-14-5; PUBCHEM CID; INCHIKEY KVEQCVKVIFQSGC-UHFFFAOYSA-N; CHEMSPIDER 9832635; Comment: PrecursorMz=444.0207, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 7 66.0099 121 123.0316 35 136.013 70 161.0084 107 163.0243 5 178.0111 11 193.0348 999 NAME: Tritosulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 444.0207 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=WJNRPILHGGKWCK-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C13H9F6N5O4S RETENTIONTIME: 10.5 IONMODE: Negative Links: MassBank EA274056; CAS 142469-14-5; PUBCHEM CID; INCHIKEY KVEQCVKVIFQSGC-UHFFFAOYSA-N; CHEMSPIDER 9832635; Comment: PrecursorMz=444.0207, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 7 66.0099 835 123.0315 320 136.013 419 161.0083 722 178.0114 28 179.0173 32 193.0346 999 NAME: Tritosulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 444.0207 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=WJNRPILHGGKWCK-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C13H9F6N5O4S RETENTIONTIME: 10.5 IONMODE: Negative Links: MassBank EA274057; CAS 142469-14-5; PUBCHEM CID; INCHIKEY KVEQCVKVIFQSGC-UHFFFAOYSA-N; CHEMSPIDER 9832635; Comment: PrecursorMz=444.0207, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 5 66.0099 999 123.0314 260 136.0131 317 161.0083 729 193.0348 182 NAME: Tritosulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 444.0207 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=WJNRPILHGGKWCK-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C13H9F6N5O4S RETENTIONTIME: 10.5 IONMODE: Negative Links: MassBank EA274058; CAS 142469-14-5; PUBCHEM CID; INCHIKEY KVEQCVKVIFQSGC-UHFFFAOYSA-N; CHEMSPIDER 9832635; Comment: PrecursorMz=444.0207, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 3 193.0347 999 223.9996 3 444.021 12 NAME: Tritosulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 444.0207 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=WJNRPILHGGKWCK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C13H9F6N5O4S RETENTIONTIME: 10.5 IONMODE: Negative Links: MassBank EA274059; CAS 142469-14-5; PUBCHEM CID; INCHIKEY KVEQCVKVIFQSGC-UHFFFAOYSA-N; CHEMSPIDER 9832635; Comment: PrecursorMz=444.0207, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 193.0347 999 224.0005 3 NAME: Tritosulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 444.0207 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=WJNRPILHGGKWCK-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C13H9F6N5O4S RETENTIONTIME: 10.5 IONMODE: Negative Links: MassBank EA274060; CAS 142469-14-5; PUBCHEM CID; INCHIKEY KVEQCVKVIFQSGC-UHFFFAOYSA-N; CHEMSPIDER 9832635; Comment: PrecursorMz=444.0207, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 6 50.0048 1 66.0098 9 136.0131 9 161.0084 9 193.0347 999 223.9999 2 NAME: Tritosulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 444.0207 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=WJNRPILHGGKWCK-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C13H9F6N5O4S RETENTIONTIME: 10.5 IONMODE: Negative Links: MassBank EA274061; CAS 142469-14-5; PUBCHEM CID; INCHIKEY KVEQCVKVIFQSGC-UHFFFAOYSA-N; CHEMSPIDER 9832635; Comment: PrecursorMz=444.0207, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 10 66.0098 84 123.0315 33 136.0129 63 136.997 5 150.0288 5 161.0083 74 163.0241 8 178.0113 6 179.0188 4 193.0346 999 NAME: Tritosulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 444.0207 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=WJNRPILHGGKWCK-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C13H9F6N5O4S RETENTIONTIME: 10.5 IONMODE: Negative Links: MassBank EA274062; CAS 142469-14-5; PUBCHEM CID; INCHIKEY KVEQCVKVIFQSGC-UHFFFAOYSA-N; CHEMSPIDER 9832635; Comment: PrecursorMz=444.0207, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 8 66.0098 700 123.0314 220 136.0129 345 136.9967 22 161.0083 640 178.0097 26 179.0189 56 193.0345 999 NAME: Tritosulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 444.0207 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ADIMAYPTOBDMTL-UHFFFAOYNA-N COLLISIONENERGY: 90 FORMULA: C13H9F6N5O4S RETENTIONTIME: 10.5 IONMODE: Negative Links: MassBank EA274063; CAS 142469-14-5; PUBCHEM CID; INCHIKEY KVEQCVKVIFQSGC-UHFFFAOYSA-N; CHEMSPIDER 9832635; Comment: PrecursorMz=444.0207, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 5 50.0046 23 66.0099 999 123.0307 116 136.013 221 161.0082 531 NAME: Tritosulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 444.0207 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ADIMAYPTOBDMTL-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C13H9F6N5O4S RETENTIONTIME: 10.5 IONMODE: Negative Links: MassBank EA274064; CAS 142469-14-5; PUBCHEM CID; INCHIKEY KVEQCVKVIFQSGC-UHFFFAOYSA-N; CHEMSPIDER 9832635; Comment: PrecursorMz=444.0207, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 5 136.013 1 161.0083 2 193.0345 999 224 25 401.0145 1 NAME: Thiopental; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 241.1016 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: C1([C@@](C(N=C(N1)S)=O)([C@@H](CCC)C)CC)=O INCHI: InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) INCHIKEY: InChIKey=ADIMAYPTOBDMTL-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C11H18N2O2S RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA274251; CAS 76-75-5; KEGG C07521; PUBCHEM CID; INCHIKEY IUJDSEJGGMCXSG-UHFFFAOYSA-N; CHEMSPIDER 2272258; Comment: PrecursorMz=241.1016, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 100.9816 999 138.1289 441 NAME: Thiopental; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 241.1016 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: C1([C@@](C(N=C(N1)S)=O)([C@@H](CCC)C)CC)=O INCHI: InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) INCHIKEY: InChIKey=ADIMAYPTOBDMTL-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C11H18N2O2S RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA274252; CAS 76-75-5; KEGG C07521; PUBCHEM CID; INCHIKEY IUJDSEJGGMCXSG-UHFFFAOYSA-N; CHEMSPIDER 2272258; Comment: PrecursorMz=241.1016, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 57.9757 38 241.1017 999 NAME: Thiopental; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 241.1016 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: C1([C@@](C(N=C(N1)S)=O)([C@@H](CCC)C)CC)=O INCHI: InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) INCHIKEY: InChIKey=ADIMAYPTOBDMTL-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C11H18N2O2S RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA274253; CAS 76-75-5; KEGG C07521; PUBCHEM CID; INCHIKEY IUJDSEJGGMCXSG-UHFFFAOYSA-N; CHEMSPIDER 2272258; Comment: PrecursorMz=241.1016, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 57.9758 472 241.1015 999 NAME: Thiopental; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 241.1016 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: C1([C@@](C(N=C(N1)S)=O)([C@@H](CCC)C)CC)=O INCHI: InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) INCHIKEY: InChIKey=ADIMAYPTOBDMTL-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C11H18N2O2S RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA274254; CAS 76-75-5; KEGG C07521; PUBCHEM CID; INCHIKEY IUJDSEJGGMCXSG-UHFFFAOYSA-N; CHEMSPIDER 2272258; Comment: PrecursorMz=241.1016, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 57.9758 999 241.1011 116 NAME: Thiopental; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 241.1016 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: C1([C@@](C(N=C(N1)S)=O)([C@@H](CCC)C)CC)=O INCHI: InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) INCHIKEY: InChIKey=ADIMAYPTOBDMTL-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C11H18N2O2S RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA274255; CAS 76-75-5; KEGG C07521; PUBCHEM CID; INCHIKEY IUJDSEJGGMCXSG-UHFFFAOYSA-N; CHEMSPIDER 2272258; Comment: PrecursorMz=241.1016, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 57.9757 999 NAME: Thiopental; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 241.1016 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: C1([C@@](C(N=C(N1)S)=O)([C@@H](CCC)C)CC)=O INCHI: InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) INCHIKEY: InChIKey=ADIMAYPTOBDMTL-UHFFFAOYNA-N COLLISIONENERGY: 75 FORMULA: C11H18N2O2S RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA274256; CAS 76-75-5; KEGG C07521; PUBCHEM CID; INCHIKEY IUJDSEJGGMCXSG-UHFFFAOYSA-N; CHEMSPIDER 2272258; Comment: PrecursorMz=241.1016, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 57.9758 999 NAME: Thiopental; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 241.1016 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: C1([C@@](C(N=C(N1)S)=O)([C@@H](CCC)C)CC)=O INCHI: InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) INCHIKEY: InChIKey=ADIMAYPTOBDMTL-UHFFFAOYNA-N COLLISIONENERGY: 90 FORMULA: C11H18N2O2S RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA274257; CAS 76-75-5; KEGG C07521; PUBCHEM CID; INCHIKEY IUJDSEJGGMCXSG-UHFFFAOYSA-N; CHEMSPIDER 2272258; Comment: PrecursorMz=241.1016, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 57.9758 999 NAME: Thiopental; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 241.1016 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: C1([C@@](C(N=C(N1)S)=O)([C@@H](CCC)C)CC)=O INCHI: InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) INCHIKEY: InChIKey=ADIMAYPTOBDMTL-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C11H18N2O2S RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA274258; CAS 76-75-5; KEGG C07521; PUBCHEM CID; INCHIKEY IUJDSEJGGMCXSG-UHFFFAOYSA-N; CHEMSPIDER 2272258; Comment: PrecursorMz=241.1016, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 57.9757 24 241.1017 999 NAME: Thiopental; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 241.1016 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: C1([C@@](C(N=C(N1)S)=O)([C@@H](CCC)C)CC)=O INCHI: InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) INCHIKEY: InChIKey=ADIMAYPTOBDMTL-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C11H18N2O2S RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA274259; CAS 76-75-5; KEGG C07521; PUBCHEM CID; INCHIKEY IUJDSEJGGMCXSG-UHFFFAOYSA-N; CHEMSPIDER 2272258; Comment: PrecursorMz=241.1016, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 57.9758 470 241.1014 999 NAME: Thiopental; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 241.1016 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: C1([C@@](C(N=C(N1)S)=O)([C@@H](CCC)C)CC)=O INCHI: InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) INCHIKEY: InChIKey=ADIMAYPTOBDMTL-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C11H18N2O2S RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA274260; CAS 76-75-5; KEGG C07521; PUBCHEM CID; INCHIKEY IUJDSEJGGMCXSG-UHFFFAOYSA-N; CHEMSPIDER 2272258; Comment: PrecursorMz=241.1016, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 57.9758 999 241.1013 66 NAME: Thiopental; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 241.1016 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: C1([C@@](C(N=C(N1)S)=O)([C@@H](CCC)C)CC)=O INCHI: InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) INCHIKEY: InChIKey=ADIMAYPTOBDMTL-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C11H18N2O2S RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA274261; CAS 76-75-5; KEGG C07521; PUBCHEM CID; INCHIKEY IUJDSEJGGMCXSG-UHFFFAOYSA-N; CHEMSPIDER 2272258; Comment: PrecursorMz=241.1016, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 57.9758 999 NAME: Thiopental; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 241.1016 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: C1([C@@](C(N=C(N1)S)=O)([C@@H](CCC)C)CC)=O INCHI: InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) INCHIKEY: InChIKey=ADIMAYPTOBDMTL-UHFFFAOYNA-N COLLISIONENERGY: 75 FORMULA: C11H18N2O2S RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA274262; CAS 76-75-5; KEGG C07521; PUBCHEM CID; INCHIKEY IUJDSEJGGMCXSG-UHFFFAOYSA-N; CHEMSPIDER 2272258; Comment: PrecursorMz=241.1016, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 57.9757 999 NAME: Thiopental; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 241.1016 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: C1([C@@](C(N=C(N1)S)=O)([C@@H](CCC)C)CC)=O INCHI: InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) INCHIKEY: InChIKey=BQJCRHHNABKAKU-KBQPJGBKSA-N COLLISIONENERGY: 90 FORMULA: C11H18N2O2S RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA274263; CAS 76-75-5; KEGG C07521; PUBCHEM CID; INCHIKEY IUJDSEJGGMCXSG-UHFFFAOYSA-N; CHEMSPIDER 2272258; Comment: PrecursorMz=241.1016, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 57.9757 999 NAME: Thiopental; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 241.1016 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: C1([C@@](C(N=C(N1)S)=O)([C@@H](CCC)C)CC)=O INCHI: InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) INCHIKEY: InChIKey=BQJCRHHNABKAKU-KBQPJGBKSA-N COLLISIONENERGY: 35 FORMULA: C11H18N2O2S RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA274264; CAS 76-75-5; KEGG C07521; PUBCHEM CID; INCHIKEY IUJDSEJGGMCXSG-UHFFFAOYSA-N; CHEMSPIDER 2272258; Comment: PrecursorMz=241.1016, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 100.9815 999 138.129 378 NAME: Oxazepam; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 285.0436 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BQJCRHHNABKAKU-KBQPJGBKSA-N COLLISIONENERGY: 35 FORMULA: C15H11ClN2O2 RETENTIONTIME: 8.9 IONMODE: Negative Links: MassBank EA274351; CAS 604-75-1; CHEBI 7823; KEGG C07359; PUBCHEM CID; INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N; CHEMSPIDER 4455; Comment: PrecursorMz=285.0436, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 3 179.0018 8 242.0378 12 257.0488 999 NAME: Oxazepam; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 285.0436 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BQJCRHHNABKAKU-KBQPJGBKSA-N COLLISIONENERGY: 15 FORMULA: C15H11ClN2O2 RETENTIONTIME: 8.9 IONMODE: Negative Links: MassBank EA274352; CAS 604-75-1; CHEBI 7823; KEGG C07359; PUBCHEM CID; INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N; CHEMSPIDER 4455; Comment: PrecursorMz=285.0436, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 257.0485 47 285.0437 999 NAME: Oxazepam; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 285.0436 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BQJCRHHNABKAKU-KBQPJGBKSA-N COLLISIONENERGY: 30 FORMULA: C15H11ClN2O2 RETENTIONTIME: 8.9 IONMODE: Negative Links: MassBank EA274353; CAS 604-75-1; CHEBI 7823; KEGG C07359; PUBCHEM CID; INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N; CHEMSPIDER 4455; Comment: PrecursorMz=285.0436, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 3 242.0383 51 257.0485 247 285.0435 999 NAME: Oxazepam; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 285.0436 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BQJCRHHNABKAKU-KBQPJGBKSA-N COLLISIONENERGY: 45 FORMULA: C15H11ClN2O2 RETENTIONTIME: 8.9 IONMODE: Negative Links: MassBank EA274354; CAS 604-75-1; CHEBI 7823; KEGG C07359; PUBCHEM CID; INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N; CHEMSPIDER 4455; Comment: PrecursorMz=285.0436, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 3 179.0017 843 241.03 781 242.0382 999 NAME: Oxazepam; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 285.0436 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BQJCRHHNABKAKU-KBQPJGBKSA-N COLLISIONENERGY: 75 FORMULA: C15H11ClN2O2 RETENTIONTIME: 8.9 IONMODE: Negative Links: MassBank EA274356; CAS 604-75-1; CHEBI 7823; KEGG C07359; PUBCHEM CID; INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N; CHEMSPIDER 4455; Comment: PrecursorMz=285.0436, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 151.0065 999 NAME: Oxazepam; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 285.0436 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BQJCRHHNABKAKU-KBQPJGBKSA-N COLLISIONENERGY: 15 FORMULA: C15H11ClN2O2 RETENTIONTIME: 8.9 IONMODE: Negative Links: MassBank EA274358; CAS 604-75-1; CHEBI 7823; KEGG C07359; PUBCHEM CID; INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N; CHEMSPIDER 4455; Comment: PrecursorMz=285.0436, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 257.0485 38 285.0436 999 NAME: Oxazepam; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 285.0436 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BQJCRHHNABKAKU-KBQPJGBKSA-N COLLISIONENERGY: 30 FORMULA: C15H11ClN2O2 RETENTIONTIME: 8.9 IONMODE: Negative Links: MassBank EA274359; CAS 604-75-1; CHEBI 7823; KEGG C07359; PUBCHEM CID; INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N; CHEMSPIDER 4455; Comment: PrecursorMz=285.0436, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 5 179.0021 34 241.0292 15 242.0381 31 257.0483 205 285.0434 999 NAME: Oxazepam; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 285.0436 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BQJCRHHNABKAKU-KBQPJGBKSA-N COLLISIONENERGY: 45 FORMULA: C15H11ClN2O2 RETENTIONTIME: 8.9 IONMODE: Negative Links: MassBank EA274360; CAS 604-75-1; CHEBI 7823; KEGG C07359; PUBCHEM CID; INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N; CHEMSPIDER 4455; Comment: PrecursorMz=285.0436, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 241.0297 999 257.048 706 NAME: Oxazepam; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 285.0436 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BQJCRHHNABKAKU-KBQPJGBKSA-N COLLISIONENERGY: 60 FORMULA: C15H11ClN2O2 RETENTIONTIME: 8.9 IONMODE: Negative Links: MassBank EA274361; CAS 604-75-1; CHEBI 7823; KEGG C07359; PUBCHEM CID; INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N; CHEMSPIDER 4455; Comment: PrecursorMz=285.0436, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 2 151.0073 999 241.0305 900 NAME: Oxazepam; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 285.0436 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BQJCRHHNABKAKU-KBQPJGBKSA-N COLLISIONENERGY: 75 FORMULA: C15H11ClN2O2 RETENTIONTIME: 8.9 IONMODE: Negative Links: MassBank EA274362; CAS 604-75-1; CHEBI 7823; KEGG C07359; PUBCHEM CID; INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N; CHEMSPIDER 4455; Comment: PrecursorMz=285.0436, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 241.0305 999 NAME: Oxazepam; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 285.0436 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BQJCRHHNABKAKU-KBQPJGBKSA-N COLLISIONENERGY: 35 FORMULA: C15H11ClN2O2 RETENTIONTIME: 8.9 IONMODE: Negative Links: MassBank EA274364; CAS 604-75-1; CHEBI 7823; KEGG C07359; PUBCHEM CID; INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N; CHEMSPIDER 4455; Comment: PrecursorMz=285.0436, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 242.0374 5 257.0487 999 NAME: Acesulfame; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 161.9867 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: S1(NC(C=C(O1)C)=O)(=O)=O INCHI: InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) INCHIKEY: InChIKey=BQJCRHHNABKAKU-KBQPJGBKSA-N COLLISIONENERGY: 35 FORMULA: C4H5NO4S RETENTIONTIME: 1.5 IONMODE: Negative Links: MassBank EA275651; CAS 33665-90-6; PUBCHEM CID; INCHIKEY YGCFIWIQZPHFLU-UHFFFAOYSA-N; CHEMSPIDER 33607; Comment: PrecursorMz=161.9867, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 7 70.0301 2 77.9655 3 82.0299 999 98.0248 15 101.9656 17 119.9763 6 161.987 152 NAME: Acesulfame; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 161.9867 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: S1(NC(C=C(O1)C)=O)(=O)=O INCHI: InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) INCHIKEY: InChIKey=KWGRBVOPPLSCSI-WPRPVWTQSA-N COLLISIONENERGY: 15 FORMULA: C4H5NO4S RETENTIONTIME: 1.5 IONMODE: Negative Links: MassBank EA275652; CAS 33665-90-6; PUBCHEM CID; INCHIKEY YGCFIWIQZPHFLU-UHFFFAOYSA-N; CHEMSPIDER 33607; Comment: PrecursorMz=161.9867, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 82.0298 114 161.9868 999 NAME: Acesulfame; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 161.9867 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: S1(NC(C=C(O1)C)=O)(=O)=O INCHI: InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) INCHIKEY: InChIKey=KWGRBVOPPLSCSI-WPRPVWTQSA-N COLLISIONENERGY: 30 FORMULA: C4H5NO4S RETENTIONTIME: 1.5 IONMODE: Negative Links: MassBank EA275653; CAS 33665-90-6; PUBCHEM CID; INCHIKEY YGCFIWIQZPHFLU-UHFFFAOYSA-N; CHEMSPIDER 33607; Comment: PrecursorMz=161.9867, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 5 70.0298 6 77.9655 15 82.0299 650 98.0248 7 161.9868 999 NAME: Acesulfame; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 161.9867 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: S1(NC(C=C(O1)C)=O)(=O)=O INCHI: InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) INCHIKEY: InChIKey=KWGRBVOPPLSCSI-WPRPVWTQSA-N COLLISIONENERGY: 45 FORMULA: C4H5NO4S RETENTIONTIME: 1.5 IONMODE: Negative Links: MassBank EA275654; CAS 33665-90-6; PUBCHEM CID; INCHIKEY YGCFIWIQZPHFLU-UHFFFAOYSA-N; CHEMSPIDER 33607; Comment: PrecursorMz=161.9867, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 5 70.0299 10 77.9654 66 82.0299 999 98.025 5 161.9867 245 NAME: Acesulfame; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 161.9867 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: S1(NC(C=C(O1)C)=O)(=O)=O INCHI: InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) INCHIKEY: InChIKey=KWGRBVOPPLSCSI-WPRPVWTQSA-N COLLISIONENERGY: 60 FORMULA: C4H5NO4S RETENTIONTIME: 1.5 IONMODE: Negative Links: MassBank EA275655; CAS 33665-90-6; PUBCHEM CID; INCHIKEY YGCFIWIQZPHFLU-UHFFFAOYSA-N; CHEMSPIDER 33607; Comment: PrecursorMz=161.9867, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 4 70.0297 16 77.9655 159 82.0299 999 161.9863 35 NAME: Acesulfame; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 161.9867 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: S1(NC(C=C(O1)C)=O)(=O)=O INCHI: InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) INCHIKEY: InChIKey=KWGRBVOPPLSCSI-WPRPVWTQSA-N COLLISIONENERGY: 75 FORMULA: C4H5NO4S RETENTIONTIME: 1.5 IONMODE: Negative Links: MassBank EA275656; CAS 33665-90-6; PUBCHEM CID; INCHIKEY YGCFIWIQZPHFLU-UHFFFAOYSA-N; CHEMSPIDER 33607; Comment: PrecursorMz=161.9867, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 2 77.9656 392 82.0299 999 NAME: Acesulfame; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 161.9867 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: S1(NC(C=C(O1)C)=O)(=O)=O INCHI: InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) INCHIKEY: InChIKey=KWGRBVOPPLSCSI-WPRPVWTQSA-N COLLISIONENERGY: 90 FORMULA: C4H5NO4S RETENTIONTIME: 1.5 IONMODE: Negative Links: MassBank EA275657; CAS 33665-90-6; PUBCHEM CID; INCHIKEY YGCFIWIQZPHFLU-UHFFFAOYSA-N; CHEMSPIDER 33607; Comment: PrecursorMz=161.9867, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 2 77.9656 955 82.0299 999 NAME: Acesulfame; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 161.9867 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: S1(NC(C=C(O1)C)=O)(=O)=O INCHI: InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) INCHIKEY: InChIKey=KWGRBVOPPLSCSI-WPRPVWTQSA-N COLLISIONENERGY: 15 FORMULA: C4H5NO4S RETENTIONTIME: 1.5 IONMODE: Negative Links: MassBank EA275658; CAS 33665-90-6; PUBCHEM CID; INCHIKEY YGCFIWIQZPHFLU-UHFFFAOYSA-N; CHEMSPIDER 33607; Comment: PrecursorMz=161.9867, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 82.0298 100 161.9868 999 NAME: Acesulfame; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 161.9867 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: S1(NC(C=C(O1)C)=O)(=O)=O INCHI: InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) INCHIKEY: InChIKey=KWGRBVOPPLSCSI-WPRPVWTQSA-N COLLISIONENERGY: 30 FORMULA: C4H5NO4S RETENTIONTIME: 1.5 IONMODE: Negative Links: MassBank EA275659; CAS 33665-90-6; PUBCHEM CID; INCHIKEY YGCFIWIQZPHFLU-UHFFFAOYSA-N; CHEMSPIDER 33607; Comment: PrecursorMz=161.9867, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 5 70.0298 3 77.9653 13 82.0299 655 98.0247 3 161.9868 999 NAME: Acesulfame; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 161.9867 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: S1(NC(C=C(O1)C)=O)(=O)=O INCHI: InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) INCHIKEY: InChIKey=KWGRBVOPPLSCSI-WPRPVWTQSA-N COLLISIONENERGY: 45 FORMULA: C4H5NO4S RETENTIONTIME: 1.5 IONMODE: Negative Links: MassBank EA275660; CAS 33665-90-6; PUBCHEM CID; INCHIKEY YGCFIWIQZPHFLU-UHFFFAOYSA-N; CHEMSPIDER 33607; Comment: PrecursorMz=161.9867, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 5 70.0298 9 77.9655 52 82.0299 999 98.0247 4 161.9866 215 NAME: Acesulfame; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 161.9867 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: S1(NC(C=C(O1)C)=O)(=O)=O INCHI: InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) INCHIKEY: InChIKey=KWGRBVOPPLSCSI-WPRPVWTQSA-N COLLISIONENERGY: 60 FORMULA: C4H5NO4S RETENTIONTIME: 1.5 IONMODE: Negative Links: MassBank EA275661; CAS 33665-90-6; PUBCHEM CID; INCHIKEY YGCFIWIQZPHFLU-UHFFFAOYSA-N; CHEMSPIDER 33607; Comment: PrecursorMz=161.9867, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 4 70.0298 5 77.9655 138 82.0299 999 161.9866 31 NAME: Acesulfame; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 161.9867 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: S1(NC(C=C(O1)C)=O)(=O)=O INCHI: InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) INCHIKEY: InChIKey=KWGRBVOPPLSCSI-WPRPVWTQSA-N COLLISIONENERGY: 75 FORMULA: C4H5NO4S RETENTIONTIME: 1.5 IONMODE: Negative Links: MassBank EA275662; CAS 33665-90-6; PUBCHEM CID; INCHIKEY YGCFIWIQZPHFLU-UHFFFAOYSA-N; CHEMSPIDER 33607; Comment: PrecursorMz=161.9867, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 4 70.0298 8 77.9655 372 82.0298 999 161.9862 8 NAME: Acesulfame; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 161.9867 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: S1(NC(C=C(O1)C)=O)(=O)=O INCHI: InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) INCHIKEY: InChIKey=KWGRBVOPPLSCSI-WPRPVWTQSA-N COLLISIONENERGY: 90 FORMULA: C4H5NO4S RETENTIONTIME: 1.5 IONMODE: Negative Links: MassBank EA275663; CAS 33665-90-6; PUBCHEM CID; INCHIKEY YGCFIWIQZPHFLU-UHFFFAOYSA-N; CHEMSPIDER 33607; Comment: PrecursorMz=161.9867, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 2 77.9655 957 82.0298 999 NAME: Acesulfame; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 161.9867 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL Thermo Scientific Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag License: CC BY-SA SMILES: S1(NC(C=C(O1)C)=O)(=O)=O INCHI: InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) INCHIKEY: InChIKey=KWGRBVOPPLSCSI-WPRPVWTQSA-N COLLISIONENERGY: 35 FORMULA: C4H5NO4S RETENTIONTIME: 1.5 IONMODE: Negative Links: MassBank EA275664; CAS 33665-90-6; PUBCHEM CID; INCHIKEY YGCFIWIQZPHFLU-UHFFFAOYSA-N; CHEMSPIDER 33607; Comment: PrecursorMz=161.9867, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 7 70.0296 1 77.9655 1 82.0299 999 98.0249 4 101.9655 7 119.9757 2 161.9866 57 NAME: Aspartame; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 293.1143 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=KWGRBVOPPLSCSI-WPRPVWTQSA-N COLLISIONENERGY: 35 FORMULA: C14H18N2O5 RETENTIONTIME: 4.8 IONMODE: Negative Links: MassBank EA277051; CAS 22839-47-0; CHEBI 2877; KEGG C11045; PUBCHEM CID; INCHIKEY IAOZJIPTCAWIRG-GHMZBOCLSA-N; CHEMSPIDER 2155; Comment: PrecursorMz=293.1143, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 9 146.061 3 173.108 2 174.0562 19 199.0879 3 200.072 192 217.0986 73 243.0785 1 261.0883 999 275.1039 59 NAME: Aspartame; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 293.1143 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MZZBPDKVEFVLFF-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C14H18N2O5 RETENTIONTIME: 4.8 IONMODE: Negative Links: MassBank EA277052; CAS 22839-47-0; CHEBI 2877; KEGG C11045; PUBCHEM CID; INCHIKEY IAOZJIPTCAWIRG-GHMZBOCLSA-N; CHEMSPIDER 2155; Comment: PrecursorMz=293.1143, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 8 146.0609 20 173.1089 14 174.0556 27 200.0719 291 217.0984 89 261.0881 890 275.104 75 293.1145 999 NAME: Aspartame; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 293.1143 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MZZBPDKVEFVLFF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C14H18N2O5 RETENTIONTIME: 4.8 IONMODE: Negative Links: MassBank EA277053; CAS 22839-47-0; CHEBI 2877; KEGG C11045; PUBCHEM CID; INCHIKEY IAOZJIPTCAWIRG-GHMZBOCLSA-N; CHEMSPIDER 2155; Comment: PrecursorMz=293.1143, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 14 70.0298 48 97.0404 40 126.0437 52 146.061 336 173.1085 196 174.0565 111 189.1037 27 199.0878 110 200.0719 999 201.0676 45 217.0985 552 243.0776 89 261.0881 494 275.1035 98 NAME: Aspartame; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 293.1143 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MZZBPDKVEFVLFF-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C14H18N2O5 RETENTIONTIME: 4.8 IONMODE: Negative Links: MassBank EA277054; CAS 22839-47-0; CHEBI 2877; KEGG C11045; PUBCHEM CID; INCHIKEY IAOZJIPTCAWIRG-GHMZBOCLSA-N; CHEMSPIDER 2155; Comment: PrecursorMz=293.1143, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 12 70.0299 104 81.0222 48 97.0407 541 118.0663 101 126.0439 99 146.0613 298 173.1089 186 174.056 130 189.1038 244 200.0718 999 201.0674 186 217.0981 290 NAME: Aspartame; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 293.1143 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MZZBPDKVEFVLFF-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C14H18N2O5 RETENTIONTIME: 4.8 IONMODE: Negative Links: MassBank EA277055; CAS 22839-47-0; CHEBI 2877; KEGG C11045; PUBCHEM CID; INCHIKEY IAOZJIPTCAWIRG-GHMZBOCLSA-N; CHEMSPIDER 2155; Comment: PrecursorMz=293.1143, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 4 81.0222 150 97.0408 999 118.0666 560 200.0716 490 NAME: Aspartame; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 293.1143 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MZZBPDKVEFVLFF-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C14H18N2O5 RETENTIONTIME: 4.8 IONMODE: Negative Links: MassBank EA277056; CAS 22839-47-0; CHEBI 2877; KEGG C11045; PUBCHEM CID; INCHIKEY IAOZJIPTCAWIRG-GHMZBOCLSA-N; CHEMSPIDER 2155; Comment: PrecursorMz=293.1143, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 2 97.0405 972 118.0662 999 NAME: Aspartame; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 293.1143 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MZZBPDKVEFVLFF-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C14H18N2O5 RETENTIONTIME: 4.8 IONMODE: Negative Links: MassBank EA277057; CAS 22839-47-0; CHEBI 2877; KEGG C11045; PUBCHEM CID; INCHIKEY IAOZJIPTCAWIRG-GHMZBOCLSA-N; CHEMSPIDER 2155; Comment: PrecursorMz=293.1143, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 2 97.0409 556 118.0663 999 NAME: Aspartame; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 293.1143 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MZZBPDKVEFVLFF-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C14H18N2O5 RETENTIONTIME: 4.8 IONMODE: Negative Links: MassBank EA277058; CAS 22839-47-0; CHEBI 2877; KEGG C11045; PUBCHEM CID; INCHIKEY IAOZJIPTCAWIRG-GHMZBOCLSA-N; CHEMSPIDER 2155; Comment: PrecursorMz=293.1143, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 6 174.0557 28 200.0717 258 217.0979 83 261.088 999 275.1037 53 293.1144 975 NAME: Aspartame; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 293.1143 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MZZBPDKVEFVLFF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C14H18N2O5 RETENTIONTIME: 4.8 IONMODE: Negative Links: MassBank EA277059; CAS 22839-47-0; CHEBI 2877; KEGG C11045; PUBCHEM CID; INCHIKEY IAOZJIPTCAWIRG-GHMZBOCLSA-N; CHEMSPIDER 2155; Comment: PrecursorMz=293.1143, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 10 146.0611 325 173.1081 182 174.0559 139 199.0875 96 200.0718 999 217.0981 557 243.0769 82 261.0881 482 275.1047 98 293.1141 105 NAME: Aspartame; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 293.1143 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MZZBPDKVEFVLFF-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C14H18N2O5 RETENTIONTIME: 4.8 IONMODE: Negative Links: MassBank EA277060; CAS 22839-47-0; CHEBI 2877; KEGG C11045; PUBCHEM CID; INCHIKEY IAOZJIPTCAWIRG-GHMZBOCLSA-N; CHEMSPIDER 2155; Comment: PrecursorMz=293.1143, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 6 70.03 144 97.0406 355 146.061 294 189.1033 117 200.0717 999 217.0982 195 NAME: Aspartame; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 293.1143 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MZZBPDKVEFVLFF-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C14H18N2O5 RETENTIONTIME: 4.8 IONMODE: Negative Links: MassBank EA277061; CAS 22839-47-0; CHEBI 2877; KEGG C11045; PUBCHEM CID; INCHIKEY IAOZJIPTCAWIRG-GHMZBOCLSA-N; CHEMSPIDER 2155; Comment: PrecursorMz=293.1143, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 3 97.0407 999 189.1037 366 200.0719 492 NAME: Aspartame; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 293.1143 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MZZBPDKVEFVLFF-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C14H18N2O5 RETENTIONTIME: 4.8 IONMODE: Negative Links: MassBank EA277062; CAS 22839-47-0; CHEBI 2877; KEGG C11045; PUBCHEM CID; INCHIKEY IAOZJIPTCAWIRG-GHMZBOCLSA-N; CHEMSPIDER 2155; Comment: PrecursorMz=293.1143, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 118.0658 999 NAME: Aspartame; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 293.1143 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MZZBPDKVEFVLFF-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C14H18N2O5 RETENTIONTIME: 4.8 IONMODE: Negative Links: MassBank EA277064; CAS 22839-47-0; CHEBI 2877; KEGG C11045; PUBCHEM CID; INCHIKEY IAOZJIPTCAWIRG-GHMZBOCLSA-N; CHEMSPIDER 2155; Comment: PrecursorMz=293.1143, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 5 174.0559 8 200.0716 110 217.0985 32 261.0879 999 275.1037 34 NAME: Cetirizine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 387.1481 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MZZBPDKVEFVLFF-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C21H25ClN2O3 RETENTIONTIME: 9.2 IONMODE: Negative Links: MassBank EA277251; CAS 83881-51-0; CHEBI 3561; KEGG D07402; PUBCHEM CID; INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N; CHEMSPIDER 2577; Comment: PrecursorMz=387.1481, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 185.0934 999 199.0318 699 NAME: Cetirizine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 387.1481 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MZZBPDKVEFVLFF-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C21H25ClN2O3 RETENTIONTIME: 9.2 IONMODE: Negative Links: MassBank EA277252; CAS 83881-51-0; CHEBI 3561; KEGG D07402; PUBCHEM CID; INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N; CHEMSPIDER 2577; Comment: PrecursorMz=387.1481, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 387.1483 999 NAME: Cetirizine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 387.1481 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MCWXGJITAZMZEV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C21H25ClN2O3 RETENTIONTIME: 9.2 IONMODE: Negative Links: MassBank EA277253; CAS 83881-51-0; CHEBI 3561; KEGG D07402; PUBCHEM CID; INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N; CHEMSPIDER 2577; Comment: PrecursorMz=387.1481, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 75.0089 35 387.1483 999 NAME: Cetirizine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 387.1481 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MCWXGJITAZMZEV-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C21H25ClN2O3 RETENTIONTIME: 9.2 IONMODE: Negative Links: MassBank EA277254; CAS 83881-51-0; CHEBI 3561; KEGG D07402; PUBCHEM CID; INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N; CHEMSPIDER 2577; Comment: PrecursorMz=387.1481, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 75.0085 999 387.1481 714 NAME: Cetirizine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 387.1481 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MCWXGJITAZMZEV-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C21H25ClN2O3 RETENTIONTIME: 9.2 IONMODE: Negative Links: MassBank EA277258; CAS 83881-51-0; CHEBI 3561; KEGG D07402; PUBCHEM CID; INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N; CHEMSPIDER 2577; Comment: PrecursorMz=387.1481, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 387.1479 999 NAME: Cetirizine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 387.1481 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MCWXGJITAZMZEV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C21H25ClN2O3 RETENTIONTIME: 9.2 IONMODE: Negative Links: MassBank EA277259; CAS 83881-51-0; CHEBI 3561; KEGG D07402; PUBCHEM CID; INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N; CHEMSPIDER 2577; Comment: PrecursorMz=387.1481, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 387.1479 999 NAME: Cetirizine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 387.1481 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MCWXGJITAZMZEV-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C21H25ClN2O3 RETENTIONTIME: 9.2 IONMODE: Negative Links: MassBank EA277260; CAS 83881-51-0; CHEBI 3561; KEGG D07402; PUBCHEM CID; INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N; CHEMSPIDER 2577; Comment: PrecursorMz=387.1481, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 1 387.1469 999 NAME: Cetirizine; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 387.1481 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MCWXGJITAZMZEV-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C21H25ClN2O3 RETENTIONTIME: 9.2 IONMODE: Negative Links: MassBank EA277264; CAS 83881-51-0; CHEBI 3561; KEGG D07402; PUBCHEM CID; INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N; CHEMSPIDER 2577; Comment: PrecursorMz=387.1481, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 185.0934 990 199.0311 999 NAME: Irbesartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 427.2252 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MCWXGJITAZMZEV-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C25H28N6O RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA277451; CAS 138402-11-6; CHEBI 5959; KEGG C07469; PUBCHEM CID; INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N; CHEMSPIDER 3618; Comment: PrecursorMz=427.2252, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 12 138.0799 1 164.0953 6 175.1248 2 177.0711 9 193.1346 999 195.0811 1 259.1368 3 260.1456 3 287.1553 31 353.2023 17 371.2127 57 399.219 853 NAME: Irbesartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 427.2252 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MCWXGJITAZMZEV-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C25H28N6O RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA277452; CAS 138402-11-6; CHEBI 5959; KEGG C07469; PUBCHEM CID; INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N; CHEMSPIDER 3618; Comment: PrecursorMz=427.2252, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 427.2257 999 NAME: Irbesartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 427.2252 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MCWXGJITAZMZEV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C25H28N6O RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA277453; CAS 138402-11-6; CHEBI 5959; KEGG C07469; PUBCHEM CID; INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N; CHEMSPIDER 3618; Comment: PrecursorMz=427.2252, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 4 193.1347 999 371.214 8 399.2191 87 427.2251 117 NAME: Irbesartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 427.2252 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MCWXGJITAZMZEV-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C25H28N6O RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA277454; CAS 138402-11-6; CHEBI 5959; KEGG C07469; PUBCHEM CID; INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N; CHEMSPIDER 3618; Comment: PrecursorMz=427.2252, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 1 193.1346 999 NAME: Irbesartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 427.2252 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MCWXGJITAZMZEV-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C25H28N6O RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA277455; CAS 138402-11-6; CHEBI 5959; KEGG C07469; PUBCHEM CID; INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N; CHEMSPIDER 3618; Comment: PrecursorMz=427.2252, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 4 121.041 25 138.0801 37 164.0957 93 193.1347 999 NAME: Irbesartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 427.2252 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MCWXGJITAZMZEV-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C25H28N6O RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA277456; CAS 138402-11-6; CHEBI 5959; KEGG C07469; PUBCHEM CID; INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N; CHEMSPIDER 3618; Comment: PrecursorMz=427.2252, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 6 95.0255 46 121.0407 325 138.08 75 151.0875 58 164.0957 474 193.1347 999 NAME: Irbesartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 427.2252 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MCWXGJITAZMZEV-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C25H28N6O RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA277457; CAS 138402-11-6; CHEBI 5959; KEGG C07469; PUBCHEM CID; INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N; CHEMSPIDER 3618; Comment: PrecursorMz=427.2252, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 4 95.0254 116 121.0407 999 164.0957 342 193.1347 293 NAME: Irbesartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 427.2252 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=MCWXGJITAZMZEV-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C25H28N6O RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA277458; CAS 138402-11-6; CHEBI 5959; KEGG C07469; PUBCHEM CID; INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N; CHEMSPIDER 3618; Comment: PrecursorMz=427.2252, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 193.1355 9 427.2253 999 NAME: Irbesartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 427.2252 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IAOZJIPTCAWIRG-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C25H28N6O RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA277459; CAS 138402-11-6; CHEBI 5959; KEGG C07469; PUBCHEM CID; INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N; CHEMSPIDER 3618; Comment: PrecursorMz=427.2252, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 5 193.1347 999 287.1555 7 371.2111 14 399.2193 90 427.2254 103 NAME: Irbesartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 427.2252 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IAOZJIPTCAWIRG-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C25H28N6O RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA277460; CAS 138402-11-6; CHEBI 5959; KEGG C07469; PUBCHEM CID; INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N; CHEMSPIDER 3618; Comment: PrecursorMz=427.2252, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 3 164.0959 7 193.1346 999 195.081 5 NAME: Irbesartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 427.2252 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IAOZJIPTCAWIRG-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C25H28N6O RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA277461; CAS 138402-11-6; CHEBI 5959; KEGG C07469; PUBCHEM CID; INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N; CHEMSPIDER 3618; Comment: PrecursorMz=427.2252, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 4 121.0408 16 138.0802 35 164.0956 104 193.1347 999 NAME: Irbesartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 427.2252 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IAOZJIPTCAWIRG-UHFFFAOYNA-N COLLISIONENERGY: 75 FORMULA: C25H28N6O RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA277462; CAS 138402-11-6; CHEBI 5959; KEGG C07469; PUBCHEM CID; INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N; CHEMSPIDER 3618; Comment: PrecursorMz=427.2252, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 5 95.0252 40 121.0407 329 138.0794 114 164.0954 446 193.1346 999 NAME: Irbesartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 427.2252 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IAOZJIPTCAWIRG-UHFFFAOYNA-N COLLISIONENERGY: 90 FORMULA: C25H28N6O RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA277463; CAS 138402-11-6; CHEBI 5959; KEGG C07469; PUBCHEM CID; INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N; CHEMSPIDER 3618; Comment: PrecursorMz=427.2252, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 4 95.0247 85 121.0407 999 164.0954 491 193.1346 415 NAME: Irbesartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 427.2252 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IAOZJIPTCAWIRG-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C25H28N6O RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA277464; CAS 138402-11-6; CHEBI 5959; KEGG C07469; PUBCHEM CID; INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N; CHEMSPIDER 3618; Comment: PrecursorMz=427.2252, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 10 164.0956 3 175.124 1 177.071 5 193.1345 999 259.1372 1 260.1442 2 287.155 21 353.2019 10 371.2124 40 399.2187 874 NAME: Eprosartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 423.1384 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IAOZJIPTCAWIRG-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C23H24N2O4S RETENTIONTIME: 6.2 IONMODE: Negative Links: MassBank EA277651; CAS 133040-01-4; CHEBI 4814; KEGG C07467; PUBCHEM CID; INCHIKEY OROAFUQRIXKEMV-LDADJPATSA-N; CHEMSPIDER 4444504; Comment: PrecursorMz=423.1384, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 9 197.0423 1 199.0591 1 237.1394 8 243.0487 6 244.1037 2 281.1293 55 335.1585 29 379.1486 999 405.1275 50 NAME: Eprosartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 423.1384 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IAOZJIPTCAWIRG-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C23H24N2O4S RETENTIONTIME: 6.2 IONMODE: Negative Links: MassBank EA277652; CAS 133040-01-4; CHEBI 4814; KEGG C07467; PUBCHEM CID; INCHIKEY OROAFUQRIXKEMV-LDADJPATSA-N; CHEMSPIDER 4444504; Comment: PrecursorMz=423.1384, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 3 379.1487 300 405.1268 13 423.1388 999 NAME: Eprosartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 423.1384 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IAOZJIPTCAWIRG-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C23H24N2O4S RETENTIONTIME: 6.2 IONMODE: Negative Links: MassBank EA277653; CAS 133040-01-4; CHEBI 4814; KEGG C07467; PUBCHEM CID; INCHIKEY OROAFUQRIXKEMV-LDADJPATSA-N; CHEMSPIDER 4444504; Comment: PrecursorMz=423.1384, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 14 97.0119 49 135.045 88 137.1085 60 197.0431 39 199.0584 232 215.0646 93 237.1396 284 244.1041 734 245.1112 69 281.1295 380 301.1675 39 335.1588 618 379.1489 999 405.1278 35 NAME: Eprosartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 423.1384 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IAOZJIPTCAWIRG-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C23H24N2O4S RETENTIONTIME: 6.2 IONMODE: Negative Links: MassBank EA277654; CAS 133040-01-4; CHEBI 4814; KEGG C07467; PUBCHEM CID; INCHIKEY OROAFUQRIXKEMV-LDADJPATSA-N; CHEMSPIDER 4444504; Comment: PrecursorMz=423.1384, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 8 121.0292 191 135.0457 156 199.0586 380 215.065 629 237.1403 244 244.1041 999 245.1117 450 335.1592 86 NAME: Eprosartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 423.1384 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IAOZJIPTCAWIRG-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C23H24N2O4S RETENTIONTIME: 6.2 IONMODE: Negative Links: MassBank EA277655; CAS 133040-01-4; CHEBI 4814; KEGG C07467; PUBCHEM CID; INCHIKEY OROAFUQRIXKEMV-LDADJPATSA-N; CHEMSPIDER 4444504; Comment: PrecursorMz=423.1384, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 11 82.9961 295 96.0041 157 121.0294 208 123.0933 202 135.0458 104 199.0587 97 201.05 325 215.0648 999 237.1395 98 244.1041 186 245.1123 702 NAME: Eprosartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 423.1384 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IAOZJIPTCAWIRG-UHFFFAOYNA-N COLLISIONENERGY: 75 FORMULA: C23H24N2O4S RETENTIONTIME: 6.2 IONMODE: Negative Links: MassBank EA277656; CAS 133040-01-4; CHEBI 4814; KEGG C07467; PUBCHEM CID; INCHIKEY OROAFUQRIXKEMV-LDADJPATSA-N; CHEMSPIDER 4444504; Comment: PrecursorMz=423.1384, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 3 82.9961 999 123.0925 274 215.0649 671 NAME: Eprosartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 423.1384 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IAOZJIPTCAWIRG-UHFFFAOYNA-N COLLISIONENERGY: 90 FORMULA: C23H24N2O4S RETENTIONTIME: 6.2 IONMODE: Negative Links: MassBank EA277657; CAS 133040-01-4; CHEBI 4814; KEGG C07467; PUBCHEM CID; INCHIKEY OROAFUQRIXKEMV-LDADJPATSA-N; CHEMSPIDER 4444504; Comment: PrecursorMz=423.1384, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 2 82.9962 999 148.0227 164 NAME: Eprosartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 423.1384 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=IAOZJIPTCAWIRG-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C23H24N2O4S RETENTIONTIME: 6.2 IONMODE: Negative Links: MassBank EA277658; CAS 133040-01-4; CHEBI 4814; KEGG C07467; PUBCHEM CID; INCHIKEY OROAFUQRIXKEMV-LDADJPATSA-N; CHEMSPIDER 4444504; Comment: PrecursorMz=423.1384, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 379.1486 285 423.1384 999 NAME: Eprosartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 423.1384 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ZKLPARSLTMPFCP-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C23H24N2O4S RETENTIONTIME: 6.2 IONMODE: Negative Links: MassBank EA277659; CAS 133040-01-4; CHEBI 4814; KEGG C07467; PUBCHEM CID; INCHIKEY OROAFUQRIXKEMV-LDADJPATSA-N; CHEMSPIDER 4444504; Comment: PrecursorMz=423.1384, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 11 97.0121 48 135.0451 130 199.0586 249 215.0642 94 237.1397 347 244.1037 926 245.1112 74 281.1294 451 301.1697 43 335.1583 733 379.1485 999 NAME: Eprosartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 423.1384 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ZKLPARSLTMPFCP-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C23H24N2O4S RETENTIONTIME: 6.2 IONMODE: Negative Links: MassBank EA277660; CAS 133040-01-4; CHEBI 4814; KEGG C07467; PUBCHEM CID; INCHIKEY OROAFUQRIXKEMV-LDADJPATSA-N; CHEMSPIDER 4444504; Comment: PrecursorMz=423.1384, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 9 121.0295 158 123.0926 100 135.0451 211 199.0587 366 201.0487 85 215.065 611 237.1398 292 244.104 999 245.1112 551 NAME: Eprosartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 423.1384 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ZKLPARSLTMPFCP-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C23H24N2O4S RETENTIONTIME: 6.2 IONMODE: Negative Links: MassBank EA277661; CAS 133040-01-4; CHEBI 4814; KEGG C07467; PUBCHEM CID; INCHIKEY OROAFUQRIXKEMV-LDADJPATSA-N; CHEMSPIDER 4444504; Comment: PrecursorMz=423.1384, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 7 82.9961 289 96.004 150 121.0296 215 201.0491 396 215.065 999 244.1051 194 245.1114 544 NAME: Eprosartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 423.1384 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ZKLPARSLTMPFCP-UHFFFAOYNA-N COLLISIONENERGY: 75 FORMULA: C23H24N2O4S RETENTIONTIME: 6.2 IONMODE: Negative Links: MassBank EA277662; CAS 133040-01-4; CHEBI 4814; KEGG C07467; PUBCHEM CID; INCHIKEY OROAFUQRIXKEMV-LDADJPATSA-N; CHEMSPIDER 4444504; Comment: PrecursorMz=423.1384, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 3 82.9962 999 123.0923 332 215.0648 456 NAME: Eprosartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 423.1384 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ZKLPARSLTMPFCP-UHFFFAOYNA-N COLLISIONENERGY: 90 FORMULA: C23H24N2O4S RETENTIONTIME: 6.2 IONMODE: Negative Links: MassBank EA277663; CAS 133040-01-4; CHEBI 4814; KEGG C07467; PUBCHEM CID; INCHIKEY OROAFUQRIXKEMV-LDADJPATSA-N; CHEMSPIDER 4444504; Comment: PrecursorMz=423.1384, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 2 82.9959 999 148.0228 485 NAME: Eprosartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 423.1384 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ZKLPARSLTMPFCP-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C23H24N2O4S RETENTIONTIME: 6.2 IONMODE: Negative Links: MassBank EA277664; CAS 133040-01-4; CHEBI 4814; KEGG C07467; PUBCHEM CID; INCHIKEY OROAFUQRIXKEMV-LDADJPATSA-N; CHEMSPIDER 4444504; Comment: PrecursorMz=423.1384, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 6 237.1395 4 243.0487 3 281.1294 40 335.1585 15 379.1483 999 405.1274 26 NAME: Foramsulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 451.1041 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=ZKLPARSLTMPFCP-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C17H20N6O7S RETENTIONTIME: 7.8 IONMODE: Negative Links: MassBank EA277851; CAS 173159-57-4; PUBCHEM CID; INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N; CHEMSPIDER 9594484; Comment: PrecursorMz=451.1041, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 4 252.0448 14 268.0398 366 270.0553 43 296.0349 999 NAME: Foramsulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 451.1041 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=ZKLPARSLTMPFCP-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C17H20N6O7S RETENTIONTIME: 7.8 IONMODE: Negative Links: MassBank EA277852; CAS 173159-57-4; PUBCHEM CID; INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N; CHEMSPIDER 9594484; Comment: PrecursorMz=451.1041, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 5 252.0454 17 268.0403 339 270.0555 65 296.0352 999 451.1051 136 NAME: Foramsulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 451.1041 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=ZKLPARSLTMPFCP-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C17H20N6O7S RETENTIONTIME: 7.8 IONMODE: Negative Links: MassBank EA277853; CAS 173159-57-4; PUBCHEM CID; INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N; CHEMSPIDER 9594484; Comment: PrecursorMz=451.1041, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 6 154.0625 65 224.9999 13 252.0453 55 268.0401 999 270.0558 92 296.0348 182 NAME: Foramsulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 451.1041 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=ZKLPARSLTMPFCP-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C17H20N6O7S RETENTIONTIME: 7.8 IONMODE: Negative Links: MassBank EA277854; CAS 173159-57-4; PUBCHEM CID; INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N; CHEMSPIDER 9594484; Comment: PrecursorMz=451.1041, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 5 154.0625 187 205.0621 40 224.9972 65 252.0454 71 268.04 999 NAME: Foramsulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 451.1041 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=ZKLPARSLTMPFCP-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C17H20N6O7S RETENTIONTIME: 7.8 IONMODE: Negative Links: MassBank EA277855; CAS 173159-57-4; PUBCHEM CID; INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N; CHEMSPIDER 9594484; Comment: PrecursorMz=451.1041, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 6 122.0362 123 139.039 70 154.0625 433 224.998 103 252.0467 79 268.0397 999 NAME: Foramsulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 451.1041 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=ZKLPARSLTMPFCP-UHFFFAOYNA-N COLLISIONENERGY: 75 FORMULA: C17H20N6O7S RETENTIONTIME: 7.8 IONMODE: Negative Links: MassBank EA277856; CAS 173159-57-4; PUBCHEM CID; INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N; CHEMSPIDER 9594484; Comment: PrecursorMz=451.1041, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 6 65.9986 999 122.0364 923 139.0388 347 154.0622 961 224.9981 328 268.0399 296 NAME: Foramsulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 451.1041 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=ZKLPARSLTMPFCP-UHFFFAOYNA-N COLLISIONENERGY: 90 FORMULA: C17H20N6O7S RETENTIONTIME: 7.8 IONMODE: Negative Links: MassBank EA277857; CAS 173159-57-4; PUBCHEM CID; INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N; CHEMSPIDER 9594484; Comment: PrecursorMz=451.1041, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 2 65.9986 999 122.0356 395 NAME: Foramsulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 451.1041 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=ZKLPARSLTMPFCP-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C17H20N6O7S RETENTIONTIME: 7.8 IONMODE: Negative Links: MassBank EA277858; CAS 173159-57-4; PUBCHEM CID; INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N; CHEMSPIDER 9594484; Comment: PrecursorMz=451.1041, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 5 252.0447 16 268.0401 334 270.0558 70 296.035 999 451.1043 135 NAME: Foramsulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 451.1041 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=YOSHYTLCDANDAN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C17H20N6O7S RETENTIONTIME: 7.8 IONMODE: Negative Links: MassBank EA277859; CAS 173159-57-4; PUBCHEM CID; INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N; CHEMSPIDER 9594484; Comment: PrecursorMz=451.1041, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 5 154.0624 51 252.0451 46 268.0401 999 270.0556 83 296.0349 198 NAME: Foramsulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 451.1041 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=YOSHYTLCDANDAN-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C17H20N6O7S RETENTIONTIME: 7.8 IONMODE: Negative Links: MassBank EA277860; CAS 173159-57-4; PUBCHEM CID; INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N; CHEMSPIDER 9594484; Comment: PrecursorMz=451.1041, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 6 154.0625 168 205.0621 29 224.998 55 252.045 75 268.0401 999 270.0555 10 NAME: Foramsulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 451.1041 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=YOSHYTLCDANDAN-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C17H20N6O7S RETENTIONTIME: 7.8 IONMODE: Negative Links: MassBank EA277861; CAS 173159-57-4; PUBCHEM CID; INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N; CHEMSPIDER 9594484; Comment: PrecursorMz=451.1041, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 3 154.0625 489 224.9978 201 268.0397 999 NAME: Foramsulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 451.1041 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=YOSHYTLCDANDAN-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C17H20N6O7S RETENTIONTIME: 7.8 IONMODE: Negative Links: MassBank EA277863; CAS 173159-57-4; PUBCHEM CID; INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N; CHEMSPIDER 9594484; Comment: PrecursorMz=451.1041, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 65.9986 999 NAME: Foramsulfuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 451.1041 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=YOSHYTLCDANDAN-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C17H20N6O7S RETENTIONTIME: 7.8 IONMODE: Negative Links: MassBank EA277864; CAS 173159-57-4; PUBCHEM CID; INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N; CHEMSPIDER 9594484; Comment: PrecursorMz=451.1041, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 4 252.0451 8 268.0398 268 270.0553 23 296.0346 999 NAME: Rosuvastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 480.161 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=YOSHYTLCDANDAN-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C22H28FN3O6S RETENTIONTIME: 9.2 IONMODE: Negative Links: MassBank EA280251; CAS 287714-41-4; PUBCHEM CID; INCHIKEY BPRHUIZQVSMCRT-YXWZHEERSA-N; CHEMSPIDER 4943566; Comment: PrecursorMz=480.161, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 20 296.1194 7 297.1263 2 298.1361 9 312.1513 35 314.1677 3 320.177 9 322.1026 13 323.1563 14 338.1669 33 340.1823 39 348.1168 2 374.1339 4 376.1128 45 377.1189 3 392.1442 95 398.1537 98 400.1495 4 402.1287 13 418.16 999 462.1508 11 NAME: Rosuvastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 480.161 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=YOSHYTLCDANDAN-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C22H28FN3O6S RETENTIONTIME: 9.2 IONMODE: Negative Links: MassBank EA280252; CAS 287714-41-4; PUBCHEM CID; INCHIKEY BPRHUIZQVSMCRT-YXWZHEERSA-N; CHEMSPIDER 4943566; Comment: PrecursorMz=480.161, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 5 78.986 32 87.0088 64 392.144 121 418.1606 787 480.1614 999 NAME: Rosuvastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 480.161 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=YOSHYTLCDANDAN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C22H28FN3O6S RETENTIONTIME: 9.2 IONMODE: Negative Links: MassBank EA280253; CAS 287714-41-4; PUBCHEM CID; INCHIKEY BPRHUIZQVSMCRT-YXWZHEERSA-N; CHEMSPIDER 4943566; Comment: PrecursorMz=480.161, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 14 63.9624 233 76.9702 115 78.9859 415 85.0293 132 87.0089 176 244.1257 193 296.1222 64 298.1357 746 314.1684 211 320.1771 97 322.1029 68 338.168 198 340.183 999 418.1583 131 NAME: Rosuvastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 480.161 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=YOSHYTLCDANDAN-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C22H28FN3O6S RETENTIONTIME: 9.2 IONMODE: Negative Links: MassBank EA280254; CAS 287714-41-4; PUBCHEM CID; INCHIKEY BPRHUIZQVSMCRT-YXWZHEERSA-N; CHEMSPIDER 4943566; Comment: PrecursorMz=480.161, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 7 63.9625 250 76.9704 69 78.9858 280 85.0293 128 87.0086 97 244.1259 513 298.1359 999 NAME: Rosuvastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 480.161 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=YOSHYTLCDANDAN-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C22H28FN3O6S RETENTIONTIME: 9.2 IONMODE: Negative Links: MassBank EA280255; CAS 287714-41-4; PUBCHEM CID; INCHIKEY BPRHUIZQVSMCRT-YXWZHEERSA-N; CHEMSPIDER 4943566; Comment: PrecursorMz=480.161, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 7 63.9626 946 76.9703 246 78.9858 705 216.0953 337 244.1252 820 268.1281 289 298.1355 999 NAME: Rosuvastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 480.161 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=YOSHYTLCDANDAN-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C22H28FN3O6S RETENTIONTIME: 9.2 IONMODE: Negative Links: MassBank EA280256; CAS 287714-41-4; PUBCHEM CID; INCHIKEY BPRHUIZQVSMCRT-YXWZHEERSA-N; CHEMSPIDER 4943566; Comment: PrecursorMz=480.161, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 63.9625 999 NAME: Rosuvastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 480.161 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=YOSHYTLCDANDAN-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C22H28FN3O6S RETENTIONTIME: 9.2 IONMODE: Negative Links: MassBank EA280257; CAS 287714-41-4; PUBCHEM CID; INCHIKEY BPRHUIZQVSMCRT-YXWZHEERSA-N; CHEMSPIDER 4943566; Comment: PrecursorMz=480.161, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 63.9625 999 NAME: Rosuvastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 480.161 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=YOSHYTLCDANDAN-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C22H28FN3O6S RETENTIONTIME: 9.2 IONMODE: Negative Links: MassBank EA280258; CAS 287714-41-4; PUBCHEM CID; INCHIKEY BPRHUIZQVSMCRT-YXWZHEERSA-N; CHEMSPIDER 4943566; Comment: PrecursorMz=480.161, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 6 63.9625 30 78.9861 31 87.009 41 392.1436 146 418.1598 740 480.161 999 NAME: Rosuvastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 480.161 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=YOSHYTLCDANDAN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C22H28FN3O6S RETENTIONTIME: 9.2 IONMODE: Negative Links: MassBank EA280259; CAS 287714-41-4; PUBCHEM CID; INCHIKEY BPRHUIZQVSMCRT-YXWZHEERSA-N; CHEMSPIDER 4943566; Comment: PrecursorMz=480.161, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 10 63.9623 243 76.97 120 78.9859 422 87.0086 82 244.1255 278 298.1357 839 314.1672 184 338.1668 273 340.1832 999 418.1609 111 NAME: Rosuvastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 480.161 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=OROAFUQRIXKEMV-LDADJPATSA-N COLLISIONENERGY: 45 FORMULA: C22H28FN3O6S RETENTIONTIME: 9.2 IONMODE: Negative Links: MassBank EA280260; CAS 287714-41-4; PUBCHEM CID; INCHIKEY BPRHUIZQVSMCRT-YXWZHEERSA-N; CHEMSPIDER 4943566; Comment: PrecursorMz=480.161, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 10 63.9625 205 76.9704 67 78.9859 320 85.0295 77 87.0084 58 216.0949 60 244.1251 404 296.1214 54 298.136 999 340.1821 79 NAME: Rosuvastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 480.161 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=OROAFUQRIXKEMV-LDADJPATSA-N COLLISIONENERGY: 60 FORMULA: C22H28FN3O6S RETENTIONTIME: 9.2 IONMODE: Negative Links: MassBank EA280261; CAS 287714-41-4; PUBCHEM CID; INCHIKEY BPRHUIZQVSMCRT-YXWZHEERSA-N; CHEMSPIDER 4943566; Comment: PrecursorMz=480.161, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 6 63.9624 514 76.9702 271 78.9859 584 244.1251 978 268.1272 414 298.1357 999 NAME: Rosuvastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 480.161 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=OROAFUQRIXKEMV-LDADJPATSA-N COLLISIONENERGY: 75 FORMULA: C22H28FN3O6S RETENTIONTIME: 9.2 IONMODE: Negative Links: MassBank EA280262; CAS 287714-41-4; PUBCHEM CID; INCHIKEY BPRHUIZQVSMCRT-YXWZHEERSA-N; CHEMSPIDER 4943566; Comment: PrecursorMz=480.161, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 3 63.9626 926 78.9858 999 244.1251 646 NAME: Rosuvastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 480.161 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=OROAFUQRIXKEMV-LDADJPATSA-N COLLISIONENERGY: 90 FORMULA: C22H28FN3O6S RETENTIONTIME: 9.2 IONMODE: Negative Links: MassBank EA280263; CAS 287714-41-4; PUBCHEM CID; INCHIKEY BPRHUIZQVSMCRT-YXWZHEERSA-N; CHEMSPIDER 4943566; Comment: PrecursorMz=480.161, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 2 63.9626 999 76.9703 526 NAME: Rosuvastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 480.161 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=OROAFUQRIXKEMV-LDADJPATSA-N COLLISIONENERGY: 35 FORMULA: C22H28FN3O6S RETENTIONTIME: 9.2 IONMODE: Negative Links: MassBank EA280264; CAS 287714-41-4; PUBCHEM CID; INCHIKEY BPRHUIZQVSMCRT-YXWZHEERSA-N; CHEMSPIDER 4943566; Comment: PrecursorMz=480.161, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 18 296.1197 5 297.128 2 298.136 5 312.1515 21 314.1674 1 320.1766 5 322.1028 6 338.1672 20 340.1827 26 348.1189 1 374.1344 2 376.1131 32 392.1444 72 398.1536 85 400.1493 3 402.1289 9 418.16 999 462.1504 6 NAME: Candesartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 439.1524 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: 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=OROAFUQRIXKEMV-LDADJPATSA-N COLLISIONENERGY: 35 FORMULA: C24H20N6O3 RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA280451; CAS 139481-59-7; CHEBI 3347; KEGG C07468; PUBCHEM CID; INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N; CHEMSPIDER 2445; Comment: PrecursorMz=439.1524, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 18 132.0331 6 133.0407 9 161.0722 5 176.0226 11 177.0302 4 205.0618 10 293.1084 30 306.1048 1 309.1032 999 310.1105 37 311.1196 11 324.1129 7 352.1457 2 354.1007 110 367.156 51 395.1625 23 396.1352 42 411.147 58 NAME: Candesartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 439.1524 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: 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=OROAFUQRIXKEMV-LDADJPATSA-N COLLISIONENERGY: 15 FORMULA: C24H20N6O3 RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA280452; CAS 139481-59-7; CHEBI 3347; KEGG C07468; PUBCHEM CID; INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N; CHEMSPIDER 2445; Comment: PrecursorMz=439.1524, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 309.1039 46 439.1526 999 NAME: Candesartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 439.1524 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: 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=OROAFUQRIXKEMV-LDADJPATSA-N COLLISIONENERGY: 30 FORMULA: C24H20N6O3 RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA280453; CAS 139481-59-7; CHEBI 3347; KEGG C07468; PUBCHEM CID; INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N; CHEMSPIDER 2445; Comment: PrecursorMz=439.1524, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 16 132.0331 194 133.0408 199 147.0203 54 161.0724 91 176.0226 80 195.0823 27 205.0614 68 293.1083 249 306.1049 87 309.1035 999 310.1102 105 311.1203 66 324.1138 36 339.1482 27 352.1472 38 367.1558 41 NAME: Candesartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 439.1524 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: 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=OROAFUQRIXKEMV-LDADJPATSA-N COLLISIONENERGY: 45 FORMULA: C24H20N6O3 RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA280454; CAS 139481-59-7; CHEBI 3347; KEGG C07468; PUBCHEM CID; INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N; CHEMSPIDER 2445; Comment: PrecursorMz=439.1524, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 11 117.046 91 132.033 800 133.0408 791 147.0199 240 161.0727 260 190.0667 85 205.0616 80 293.1083 448 306.1039 239 309.1036 999 324.115 177 NAME: Candesartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 439.1524 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: 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=OROAFUQRIXKEMV-LDADJPATSA-N COLLISIONENERGY: 60 FORMULA: C24H20N6O3 RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA280455; CAS 139481-59-7; CHEBI 3347; KEGG C07468; PUBCHEM CID; INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N; CHEMSPIDER 2445; Comment: PrecursorMz=439.1524, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 7 132.0329 999 133.0406 805 147.0198 121 190.0664 171 292.1011 134 293.1078 83 309.1034 267 NAME: Candesartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 439.1524 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: 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=OROAFUQRIXKEMV-LDADJPATSA-N COLLISIONENERGY: 75 FORMULA: C24H20N6O3 RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA280456; CAS 139481-59-7; CHEBI 3347; KEGG C07468; PUBCHEM CID; INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N; CHEMSPIDER 2445; Comment: PrecursorMz=439.1524, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 2 132.0331 999 133.0409 882 NAME: Candesartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 439.1524 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: 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=OROAFUQRIXKEMV-LDADJPATSA-N COLLISIONENERGY: 90 FORMULA: C24H20N6O3 RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA280457; CAS 139481-59-7; CHEBI 3347; KEGG C07468; PUBCHEM CID; INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N; CHEMSPIDER 2445; Comment: PrecursorMz=439.1524, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 2 132.0328 999 133.0408 750 NAME: Candesartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 439.1524 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: 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=OROAFUQRIXKEMV-LDADJPATSA-N COLLISIONENERGY: 15 FORMULA: C24H20N6O3 RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA280458; CAS 139481-59-7; CHEBI 3347; KEGG C07468; PUBCHEM CID; INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N; CHEMSPIDER 2445; Comment: PrecursorMz=439.1524, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 4 309.0729 15 309.103 56 354.1019 24 439.1523 999 NAME: Candesartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 439.1524 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: 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=OROAFUQRIXKEMV-LDADJPATSA-N COLLISIONENERGY: 30 FORMULA: C24H20N6O3 RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA280459; CAS 139481-59-7; CHEBI 3347; KEGG C07468; PUBCHEM CID; INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N; CHEMSPIDER 2445; Comment: PrecursorMz=439.1524, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 11 132.0327 195 133.0406 178 161.072 89 176.022 45 205.0622 63 293.1079 243 306.1044 61 309.1032 999 310.1107 131 311.1183 67 324.1128 56 NAME: Candesartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 439.1524 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: 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=PXDNXJSDGQBLKS-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C24H20N6O3 RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA280460; CAS 139481-59-7; CHEBI 3347; KEGG C07468; PUBCHEM CID; INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N; CHEMSPIDER 2445; Comment: PrecursorMz=439.1524, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 14 132.0328 999 133.0407 973 147.0203 231 161.0718 219 176.0228 101 190.0659 102 195.0823 69 205.0626 135 281.1082 92 292.0997 163 293.1081 546 306.1027 161 309.1029 915 324.1151 133 NAME: Candesartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 439.1524 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: 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=PXDNXJSDGQBLKS-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C24H20N6O3 RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA280461; CAS 139481-59-7; CHEBI 3347; KEGG C07468; PUBCHEM CID; INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N; CHEMSPIDER 2445; Comment: PrecursorMz=439.1524, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 10 117.0454 69 132.0329 999 133.0406 743 147.0201 225 161.0725 50 190.0663 145 281.1086 87 292.1006 137 293.108 73 309.1033 270 NAME: Candesartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 439.1524 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: 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=PXDNXJSDGQBLKS-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C24H20N6O3 RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA280462; CAS 139481-59-7; CHEBI 3347; KEGG C07468; PUBCHEM CID; INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N; CHEMSPIDER 2445; Comment: PrecursorMz=439.1524, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 6 132.0328 999 133.0408 938 147.0196 106 190.0662 92 281.1089 110 309.075 80 NAME: Candesartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 439.1524 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: 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=PXDNXJSDGQBLKS-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C24H20N6O3 RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA280463; CAS 139481-59-7; CHEBI 3347; KEGG C07468; PUBCHEM CID; INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N; CHEMSPIDER 2445; Comment: PrecursorMz=439.1524, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 4 132.0328 891 133.0407 999 147.0198 140 190.066 277 NAME: Candesartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 439.1524 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: 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=PXDNXJSDGQBLKS-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C24H20N6O3 RETENTIONTIME: 9.3 IONMODE: Negative Links: MassBank EA280464; CAS 139481-59-7; CHEBI 3347; KEGG C07468; PUBCHEM CID; INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N; CHEMSPIDER 2445; Comment: PrecursorMz=439.1524, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 19 132.0332 2 133.0407 7 161.0717 2 176.0226 8 177.0304 2 205.0621 5 293.1082 19 306.1036 1 309.1031 999 310.1105 27 311.118 6 324.1134 2 339.1497 2 352.1452 1 354.1006 98 367.156 38 395.1623 16 396.1351 30 411.1459 42 NAME: Telmisartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 513.2296 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PXDNXJSDGQBLKS-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C33H30N4O2 RETENTIONTIME: 9.5 IONMODE: Negative Links: MassBank EA280551; CAS 144701-48-4; CHEBI 9434; KEGG C07710; PUBCHEM CID; INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N; CHEMSPIDER 59391; Comment: PrecursorMz=513.2296, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 5 287.1295 45 302.153 83 303.1617 7 426.1836 18 469.2389 999 NAME: Telmisartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 513.2296 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PXDNXJSDGQBLKS-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C33H30N4O2 RETENTIONTIME: 9.5 IONMODE: Negative Links: MassBank EA280552; CAS 144701-48-4; CHEBI 9434; KEGG C07710; PUBCHEM CID; INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N; CHEMSPIDER 59391; Comment: PrecursorMz=513.2296, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 513.2299 999 NAME: Telmisartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 513.2296 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PXDNXJSDGQBLKS-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C33H30N4O2 RETENTIONTIME: 9.5 IONMODE: Negative Links: MassBank EA280553; CAS 144701-48-4; CHEBI 9434; KEGG C07710; PUBCHEM CID; INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N; CHEMSPIDER 59391; Comment: PrecursorMz=513.2296, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 4 270.0118 177 287.1304 999 302.1539 524 469.2392 696 NAME: Telmisartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 513.2296 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PXDNXJSDGQBLKS-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C33H30N4O2 RETENTIONTIME: 9.5 IONMODE: Negative Links: MassBank EA280554; CAS 144701-48-4; CHEBI 9434; KEGG C07710; PUBCHEM CID; INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N; CHEMSPIDER 59391; Comment: PrecursorMz=513.2296, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 287.1303 999 303.1615 416 NAME: Telmisartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 513.2296 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PXDNXJSDGQBLKS-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C33H30N4O2 RETENTIONTIME: 9.5 IONMODE: Negative Links: MassBank EA280555; CAS 144701-48-4; CHEBI 9434; KEGG C07710; PUBCHEM CID; INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N; CHEMSPIDER 59391; Comment: PrecursorMz=513.2296, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 2 287.1305 999 303.1618 396 NAME: Telmisartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 513.2296 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PXDNXJSDGQBLKS-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C33H30N4O2 RETENTIONTIME: 9.5 IONMODE: Negative Links: MassBank EA280556; CAS 144701-48-4; CHEBI 9434; KEGG C07710; PUBCHEM CID; INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N; CHEMSPIDER 59391; Comment: PrecursorMz=513.2296, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 2 272.1064 849 287.1299 999 NAME: Telmisartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 513.2296 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PXDNXJSDGQBLKS-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C33H30N4O2 RETENTIONTIME: 9.5 IONMODE: Negative Links: MassBank EA280558; CAS 144701-48-4; CHEBI 9434; KEGG C07710; PUBCHEM CID; INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N; CHEMSPIDER 59391; Comment: PrecursorMz=513.2296, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 513.2309 999 NAME: Telmisartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 513.2296 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PXDNXJSDGQBLKS-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C33H30N4O2 RETENTIONTIME: 9.5 IONMODE: Negative Links: MassBank EA280559; CAS 144701-48-4; CHEBI 9434; KEGG C07710; PUBCHEM CID; INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N; CHEMSPIDER 59391; Comment: PrecursorMz=513.2296, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 3 270.0118 784 287.1298 999 469.2415 796 NAME: Telmisartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 513.2296 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=PXDNXJSDGQBLKS-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C33H30N4O2 RETENTIONTIME: 9.5 IONMODE: Negative Links: MassBank EA280560; CAS 144701-48-4; CHEBI 9434; KEGG C07710; PUBCHEM CID; INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N; CHEMSPIDER 59391; Comment: PrecursorMz=513.2296, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 287.1299 999 303.1606 466 NAME: Telmisartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 513.2296 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=HZRSNVGNWUDEFX-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C33H30N4O2 RETENTIONTIME: 9.5 IONMODE: Negative Links: MassBank EA280561; CAS 144701-48-4; CHEBI 9434; KEGG C07710; PUBCHEM CID; INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N; CHEMSPIDER 59391; Comment: PrecursorMz=513.2296, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 2 287.1303 999 303.1614 603 NAME: Telmisartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 513.2296 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=HZRSNVGNWUDEFX-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C33H30N4O2 RETENTIONTIME: 9.5 IONMODE: Negative Links: MassBank EA280562; CAS 144701-48-4; CHEBI 9434; KEGG C07710; PUBCHEM CID; INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N; CHEMSPIDER 59391; Comment: PrecursorMz=513.2296, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 287.1289 999 NAME: Telmisartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 513.2296 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=HZRSNVGNWUDEFX-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C33H30N4O2 RETENTIONTIME: 9.5 IONMODE: Negative Links: MassBank EA280563; CAS 144701-48-4; CHEBI 9434; KEGG C07710; PUBCHEM CID; INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N; CHEMSPIDER 59391; Comment: PrecursorMz=513.2296, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 272.107 999 NAME: Telmisartan; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 513.2296 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=HZRSNVGNWUDEFX-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C33H30N4O2 RETENTIONTIME: 9.5 IONMODE: Negative Links: MassBank EA280564; CAS 144701-48-4; CHEBI 9434; KEGG C07710; PUBCHEM CID; INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N; CHEMSPIDER 59391; Comment: PrecursorMz=513.2296, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 5 287.1299 37 302.1534 72 303.1602 11 426.1845 16 469.2388 999 NAME: Mycophenolic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 319.1187 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: 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=HZRSNVGNWUDEFX-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C17H20O6 RETENTIONTIME: 9.6 IONMODE: Negative Links: MassBank EA280851; CAS 24280-93-1; KEGG D05096; PUBCHEM CID; INCHIKEY HPNSFSBZBAHARI-RUDMXATFSA-N; CHEMSPIDER 4122; Comment: PrecursorMz=319.1187, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 20 135.0454 7 179.0349 471 191.0349 387 192.0425 20 199.113 11 207.0659 6 215.107 4 225.0911 4 228.0791 2 229.0502 2 233.0815 11 243.0673 11 243.1026 94 245.0818 12 259.0985 5 269.0819 61 275.1287 394 285.0775 17 287.0923 999 301.109 12 NAME: Mycophenolic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 319.1187 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: 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=HZRSNVGNWUDEFX-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C17H20O6 RETENTIONTIME: 9.6 IONMODE: Negative Links: MassBank EA280852; CAS 24280-93-1; KEGG D05096; PUBCHEM CID; INCHIKEY HPNSFSBZBAHARI-RUDMXATFSA-N; CHEMSPIDER 4122; Comment: PrecursorMz=319.1187, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 275.1287 15 319.1186 999 NAME: Mycophenolic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 319.1187 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: 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=HZRSNVGNWUDEFX-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C17H20O6 RETENTIONTIME: 9.6 IONMODE: Negative Links: MassBank EA280853; CAS 24280-93-1; KEGG D05096; PUBCHEM CID; INCHIKEY HPNSFSBZBAHARI-RUDMXATFSA-N; CHEMSPIDER 4122; Comment: PrecursorMz=319.1187, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 8 179.0347 37 191.0349 88 192.0424 21 207.0661 52 243.1024 47 275.1289 294 287.0924 105 319.1187 999 NAME: Mycophenolic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 319.1187 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: 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=HZRSNVGNWUDEFX-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C17H20O6 RETENTIONTIME: 9.6 IONMODE: Negative Links: MassBank EA280854; CAS 24280-93-1; KEGG D05096; PUBCHEM CID; INCHIKEY HPNSFSBZBAHARI-RUDMXATFSA-N; CHEMSPIDER 4122; Comment: PrecursorMz=319.1187, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 13 135.0446 40 179.0348 259 191.035 999 192.0426 323 199.1132 62 203.0341 74 205.0506 471 207.0657 149 215.108 93 245.0817 174 275.1286 223 287.0922 125 319.1191 416 NAME: Mycophenolic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 319.1187 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: 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=HZRSNVGNWUDEFX-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C17H20O6 RETENTIONTIME: 9.6 IONMODE: Negative Links: MassBank EA280855; CAS 24280-93-1; KEGG D05096; PUBCHEM CID; INCHIKEY HPNSFSBZBAHARI-RUDMXATFSA-N; CHEMSPIDER 4122; Comment: PrecursorMz=319.1187, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 9 173.0607 213 179.0355 57 187.0758 134 191.0348 999 192.0428 173 203.0349 246 205.0509 559 245.0825 175 319.1177 50 NAME: Mycophenolic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 319.1187 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: 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=HZRSNVGNWUDEFX-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C17H20O6 RETENTIONTIME: 9.6 IONMODE: Negative Links: MassBank EA280856; CAS 24280-93-1; KEGG D05096; PUBCHEM CID; INCHIKEY HPNSFSBZBAHARI-RUDMXATFSA-N; CHEMSPIDER 4122; Comment: PrecursorMz=319.1187, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 8 133.0659 148 161.0609 200 173.0607 418 187.0762 284 191.0352 999 203.0354 376 205.0508 256 245.0826 127 NAME: Mycophenolic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 319.1187 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: 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=HZRSNVGNWUDEFX-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C17H20O6 RETENTIONTIME: 9.6 IONMODE: Negative Links: MassBank EA280857; CAS 24280-93-1; KEGG D05096; PUBCHEM CID; INCHIKEY HPNSFSBZBAHARI-RUDMXATFSA-N; CHEMSPIDER 4122; Comment: PrecursorMz=319.1187, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 8 119.05 266 158.0374 357 161.0604 555 163.0394 327 173.0606 999 187.0761 365 191.0354 904 203.0355 477 NAME: Mycophenolic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 319.1187 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: 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=HZRSNVGNWUDEFX-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C17H20O6 RETENTIONTIME: 9.6 IONMODE: Negative Links: MassBank EA280858; CAS 24280-93-1; KEGG D05096; PUBCHEM CID; INCHIKEY HPNSFSBZBAHARI-RUDMXATFSA-N; CHEMSPIDER 4122; Comment: PrecursorMz=319.1187, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 275.1286 12 319.1186 999 NAME: Mycophenolic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 319.1187 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: 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=HZRSNVGNWUDEFX-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C17H20O6 RETENTIONTIME: 9.6 IONMODE: Negative Links: MassBank EA280859; CAS 24280-93-1; KEGG D05096; PUBCHEM CID; INCHIKEY HPNSFSBZBAHARI-RUDMXATFSA-N; CHEMSPIDER 4122; Comment: PrecursorMz=319.1187, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 10 179.035 39 191.0346 73 192.0434 19 199.113 9 207.0662 55 243.1019 42 245.0814 12 275.1286 314 287.0918 107 319.1183 999 NAME: Mycophenolic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 319.1187 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: 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=HZRSNVGNWUDEFX-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C17H20O6 RETENTIONTIME: 9.6 IONMODE: Negative Links: MassBank EA280860; CAS 24280-93-1; KEGG D05096; PUBCHEM CID; INCHIKEY HPNSFSBZBAHARI-RUDMXATFSA-N; CHEMSPIDER 4122; Comment: PrecursorMz=319.1187, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 16 135.0445 31 173.0608 32 179.035 214 191.0348 999 192.0427 367 199.1122 86 203.0348 82 205.0506 367 207.066 165 215.1074 80 233.0813 70 243.1023 70 245.0815 193 275.1286 253 287.0922 197 319.1188 328 NAME: Mycophenolic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 319.1187 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: 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=OROGSEYTTFOCAN-DNJOTXNNSA-N COLLISIONENERGY: 60 FORMULA: C17H20O6 RETENTIONTIME: 9.6 IONMODE: Negative Links: MassBank EA280861; CAS 24280-93-1; KEGG D05096; PUBCHEM CID; INCHIKEY HPNSFSBZBAHARI-RUDMXATFSA-N; CHEMSPIDER 4122; Comment: PrecursorMz=319.1187, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 11 161.0609 110 173.061 150 179.0344 55 187.0764 129 191.0349 999 192.0426 153 201.0922 52 203.035 219 205.0505 470 245.0821 224 319.1188 41 NAME: Mycophenolic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 319.1187 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: 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=OROGSEYTTFOCAN-DNJOTXNNSA-N COLLISIONENERGY: 75 FORMULA: C17H20O6 RETENTIONTIME: 9.6 IONMODE: Negative Links: MassBank EA280862; CAS 24280-93-1; KEGG D05096; PUBCHEM CID; INCHIKEY HPNSFSBZBAHARI-RUDMXATFSA-N; CHEMSPIDER 4122; Comment: PrecursorMz=319.1187, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 10 119.05 129 133.0653 165 161.0604 237 173.0605 460 187.0763 231 191.0347 999 191.0958 100 201.0918 166 203.035 471 205.0501 388 NAME: Mycophenolic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 319.1187 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: 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=OROGSEYTTFOCAN-DNJOTXNNSA-N COLLISIONENERGY: 90 FORMULA: C17H20O6 RETENTIONTIME: 9.6 IONMODE: Negative Links: MassBank EA280863; CAS 24280-93-1; KEGG D05096; PUBCHEM CID; INCHIKEY HPNSFSBZBAHARI-RUDMXATFSA-N; CHEMSPIDER 4122; Comment: PrecursorMz=319.1187, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 4 158.0368 497 163.04 209 173.0605 594 191.0349 999 NAME: Mycophenolic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 319.1187 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: 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=OROGSEYTTFOCAN-DNJOTXNNSA-N COLLISIONENERGY: 35 FORMULA: C17H20O6 RETENTIONTIME: 9.6 IONMODE: Negative Links: MassBank EA280864; CAS 24280-93-1; KEGG D05096; PUBCHEM CID; INCHIKEY HPNSFSBZBAHARI-RUDMXATFSA-N; CHEMSPIDER 4122; Comment: PrecursorMz=319.1187, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 20 135.0457 2 179.0349 467 191.0349 372 192.0426 7 199.1127 9 207.0656 4 215.1084 1 225.0921 1 228.0785 1 229.0512 1 233.0813 6 243.0666 6 243.1025 67 245.082 5 259.0978 2 269.0817 42 275.1287 398 285.077 8 287.0924 999 301.108 6 NAME: Bicalutamide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 429.0538 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=OROGSEYTTFOCAN-DNJOTXNNSA-N COLLISIONENERGY: 35 FORMULA: C18H14F4N2O4S RETENTIONTIME: 9.7 IONMODE: Negative Links: MassBank EA280951; CAS 90357-06-5; CHEBI 3090; PUBCHEM CID; INCHIKEY LKJPYSCBVHEWIU-KRWDZBQOSA-N; CHEMSPIDER 50614; Comment: PrecursorMz=429.0538, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 6 184.0379 46 185.0328 32 227.0448 1 243.0131 24 255.0387 999 411.0431 13 NAME: Bicalutamide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 429.0538 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=OROGSEYTTFOCAN-DNJOTXNNSA-N COLLISIONENERGY: 15 FORMULA: C18H14F4N2O4S RETENTIONTIME: 9.7 IONMODE: Negative Links: MassBank EA280952; CAS 90357-06-5; CHEBI 3090; PUBCHEM CID; INCHIKEY LKJPYSCBVHEWIU-KRWDZBQOSA-N; CHEMSPIDER 50614; Comment: PrecursorMz=429.0538, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 4 184.0393 17 243.0135 15 255.0388 999 429.0545 187 NAME: Bicalutamide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 429.0538 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=OROGSEYTTFOCAN-DNJOTXNNSA-N COLLISIONENERGY: 30 FORMULA: C18H14F4N2O4S RETENTIONTIME: 9.7 IONMODE: Negative Links: MassBank EA280953; CAS 90357-06-5; CHEBI 3090; PUBCHEM CID; INCHIKEY LKJPYSCBVHEWIU-KRWDZBQOSA-N; CHEMSPIDER 50614; Comment: PrecursorMz=429.0538, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 6 173.0081 75 184.038 70 185.0329 62 243.0141 13 255.039 999 411.0421 12 NAME: Bicalutamide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 429.0538 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=OROGSEYTTFOCAN-DNJOTXNNSA-N COLLISIONENERGY: 45 FORMULA: C18H14F4N2O4S RETENTIONTIME: 9.7 IONMODE: Negative Links: MassBank EA280954; CAS 90357-06-5; CHEBI 3090; PUBCHEM CID; INCHIKEY LKJPYSCBVHEWIU-KRWDZBQOSA-N; CHEMSPIDER 50614; Comment: PrecursorMz=429.0538, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 7 63.9626 28 78.986 14 158.9921 70 173.0078 130 184.0381 282 185.0332 999 255.0386 400 NAME: Bicalutamide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 429.0538 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=OROGSEYTTFOCAN-DNJOTXNNSA-N COLLISIONENERGY: 60 FORMULA: C18H14F4N2O4S RETENTIONTIME: 9.7 IONMODE: Negative Links: MassBank EA280955; CAS 90357-06-5; CHEBI 3090; PUBCHEM CID; INCHIKEY LKJPYSCBVHEWIU-KRWDZBQOSA-N; CHEMSPIDER 50614; Comment: PrecursorMz=429.0538, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 7 63.9624 28 78.986 13 158.9919 20 173.0076 20 184.0376 94 185.0333 999 227.0444 10 NAME: Bicalutamide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 429.0538 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=OROGSEYTTFOCAN-DNJOTXNNSA-N COLLISIONENERGY: 75 FORMULA: C18H14F4N2O4S RETENTIONTIME: 9.7 IONMODE: Negative Links: MassBank EA280956; CAS 90357-06-5; CHEBI 3090; PUBCHEM CID; INCHIKEY LKJPYSCBVHEWIU-KRWDZBQOSA-N; CHEMSPIDER 50614; Comment: PrecursorMz=429.0538, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 6 63.9624 24 78.9859 39 95.0302 21 158.992 11 184.038 26 185.0332 999 NAME: Bicalutamide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 429.0538 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=OROGSEYTTFOCAN-DNJOTXNNSA-N COLLISIONENERGY: 90 FORMULA: C18H14F4N2O4S RETENTIONTIME: 9.7 IONMODE: Negative Links: MassBank EA280957; CAS 90357-06-5; CHEBI 3090; PUBCHEM CID; INCHIKEY LKJPYSCBVHEWIU-KRWDZBQOSA-N; CHEMSPIDER 50614; Comment: PrecursorMz=429.0538, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 7 63.9624 57 78.986 67 95.0307 21 145.0207 29 158.0221 57 184.0395 15 185.0331 999 NAME: Bicalutamide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 429.0538 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=OROGSEYTTFOCAN-DNJOTXNNSA-N COLLISIONENERGY: 15 FORMULA: C18H14F4N2O4S RETENTIONTIME: 9.7 IONMODE: Negative Links: MassBank EA280958; CAS 90357-06-5; CHEBI 3090; PUBCHEM CID; INCHIKEY LKJPYSCBVHEWIU-KRWDZBQOSA-N; CHEMSPIDER 50614; Comment: PrecursorMz=429.0538, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 5 184.0374 17 243.0133 20 255.0387 999 411.0432 12 429.0541 157 NAME: Bicalutamide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 429.0538 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=OROGSEYTTFOCAN-DNJOTXNNSA-N COLLISIONENERGY: 30 FORMULA: C18H14F4N2O4S RETENTIONTIME: 9.7 IONMODE: Negative Links: MassBank EA280959; CAS 90357-06-5; CHEBI 3090; PUBCHEM CID; INCHIKEY LKJPYSCBVHEWIU-KRWDZBQOSA-N; CHEMSPIDER 50614; Comment: PrecursorMz=429.0538, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 7 158.992 18 173.0076 78 184.0381 46 185.033 57 243.0139 11 255.0386 999 411.0428 8 NAME: Bicalutamide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 429.0538 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=OROGSEYTTFOCAN-DNJOTXNNSA-N COLLISIONENERGY: 45 FORMULA: C18H14F4N2O4S RETENTIONTIME: 9.7 IONMODE: Negative Links: MassBank EA280960; CAS 90357-06-5; CHEBI 3090; PUBCHEM CID; INCHIKEY LKJPYSCBVHEWIU-KRWDZBQOSA-N; CHEMSPIDER 50614; Comment: PrecursorMz=429.0538, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 7 63.9626 15 158.9919 50 173.0076 97 184.038 216 185.0332 999 227.0439 11 255.0386 326 NAME: Bicalutamide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 429.0538 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=TTWJBBZEZQICBI-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C18H14F4N2O4S RETENTIONTIME: 9.7 IONMODE: Negative Links: MassBank EA280961; CAS 90357-06-5; CHEBI 3090; PUBCHEM CID; INCHIKEY LKJPYSCBVHEWIU-KRWDZBQOSA-N; CHEMSPIDER 50614; Comment: PrecursorMz=429.0538, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 7 63.9624 15 78.9858 15 95.0302 14 158.9925 10 173.0076 30 184.038 72 185.0333 999 NAME: Bicalutamide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 429.0538 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=TTWJBBZEZQICBI-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C18H14F4N2O4S RETENTIONTIME: 9.7 IONMODE: Negative Links: MassBank EA280962; CAS 90357-06-5; CHEBI 3090; PUBCHEM CID; INCHIKEY LKJPYSCBVHEWIU-KRWDZBQOSA-N; CHEMSPIDER 50614; Comment: PrecursorMz=429.0538, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 5 63.9625 25 78.9858 31 95.0302 18 184.0377 30 185.0333 999 NAME: Bicalutamide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 429.0538 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=TTWJBBZEZQICBI-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C18H14F4N2O4S RETENTIONTIME: 9.7 IONMODE: Negative Links: MassBank EA280963; CAS 90357-06-5; CHEBI 3090; PUBCHEM CID; INCHIKEY LKJPYSCBVHEWIU-KRWDZBQOSA-N; CHEMSPIDER 50614; Comment: PrecursorMz=429.0538, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 6 63.9626 17 78.9858 27 95.0298 9 145.0207 13 158.0224 36 185.0331 999 NAME: Bicalutamide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 429.0538 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=TTWJBBZEZQICBI-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C18H14F4N2O4S RETENTIONTIME: 9.7 IONMODE: Negative Links: MassBank EA280964; CAS 90357-06-5; CHEBI 3090; PUBCHEM CID; INCHIKEY LKJPYSCBVHEWIU-KRWDZBQOSA-N; CHEMSPIDER 50614; Comment: PrecursorMz=429.0538, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 5 184.0378 48 185.0331 20 243.0132 18 255.0387 999 411.0435 7 NAME: Atorvastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 557.2457 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=TTWJBBZEZQICBI-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C33H35FN2O5 RETENTIONTIME: 12.5 IONMODE: Negative Links: MassBank EA281051; CAS 134523-03-8; CHEBI 39548; HMDB HMDB05006; KEGG D07474; PUBCHEM CID; INCHIKEY XUKUURHRXDUEBC-KAYWLYCHSA-N; CHEMSPIDER 54810; Comment: PrecursorMz=557.2457, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 8 278.134 6 397.1719 818 453.1982 999 477.2341 24 479.2135 258 495.2452 32 521.2241 241 539.2336 31 NAME: Atorvastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 557.2457 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=TTWJBBZEZQICBI-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C33H35FN2O5 RETENTIONTIME: 12.5 IONMODE: Negative Links: MassBank EA281052; CAS 134523-03-8; CHEBI 39548; HMDB HMDB05006; KEGG D07474; PUBCHEM CID; INCHIKEY XUKUURHRXDUEBC-KAYWLYCHSA-N; CHEMSPIDER 54810; Comment: PrecursorMz=557.2457, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 557.2469 999 NAME: Atorvastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 557.2457 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=TTWJBBZEZQICBI-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C33H35FN2O5 RETENTIONTIME: 12.5 IONMODE: Negative Links: MassBank EA281053; CAS 134523-03-8; CHEBI 39548; HMDB HMDB05006; KEGG D07474; PUBCHEM CID; INCHIKEY XUKUURHRXDUEBC-KAYWLYCHSA-N; CHEMSPIDER 54810; Comment: PrecursorMz=557.2457, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 5 59.014 42 85.0293 124 278.1364 79 397.1729 999 453.1991 407 NAME: Atorvastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 557.2457 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=TTWJBBZEZQICBI-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C33H35FN2O5 RETENTIONTIME: 12.5 IONMODE: Negative Links: MassBank EA281054; CAS 134523-03-8; CHEBI 39548; HMDB HMDB05006; KEGG D07474; PUBCHEM CID; INCHIKEY XUKUURHRXDUEBC-KAYWLYCHSA-N; CHEMSPIDER 54810; Comment: PrecursorMz=557.2457, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 4 59.0136 41 85.0293 48 278.1352 999 397.1721 264 NAME: Atorvastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 557.2457 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=TTWJBBZEZQICBI-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C33H35FN2O5 RETENTIONTIME: 12.5 IONMODE: Negative Links: MassBank EA281055; CAS 134523-03-8; CHEBI 39548; HMDB HMDB05006; KEGG D07474; PUBCHEM CID; INCHIKEY XUKUURHRXDUEBC-KAYWLYCHSA-N; CHEMSPIDER 54810; Comment: PrecursorMz=557.2457, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 3 92.051 46 262.1049 44 278.1354 999 NAME: Atorvastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 557.2457 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=TTWJBBZEZQICBI-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C33H35FN2O5 RETENTIONTIME: 12.5 IONMODE: Negative Links: MassBank EA281056; CAS 134523-03-8; CHEBI 39548; HMDB HMDB05006; KEGG D07474; PUBCHEM CID; INCHIKEY XUKUURHRXDUEBC-KAYWLYCHSA-N; CHEMSPIDER 54810; Comment: PrecursorMz=557.2457, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 3 92.0504 239 262.1041 775 278.1353 999 NAME: Atorvastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 557.2457 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=TTWJBBZEZQICBI-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C33H35FN2O5 RETENTIONTIME: 12.5 IONMODE: Negative Links: MassBank EA281057; CAS 134523-03-8; CHEBI 39548; HMDB HMDB05006; KEGG D07474; PUBCHEM CID; INCHIKEY XUKUURHRXDUEBC-KAYWLYCHSA-N; CHEMSPIDER 54810; Comment: PrecursorMz=557.2457, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 2 92.0503 293 262.1044 999 NAME: Atorvastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 557.2457 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=TTWJBBZEZQICBI-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C33H35FN2O5 RETENTIONTIME: 12.5 IONMODE: Negative Links: MassBank EA281058; CAS 134523-03-8; CHEBI 39548; HMDB HMDB05006; KEGG D07474; PUBCHEM CID; INCHIKEY XUKUURHRXDUEBC-KAYWLYCHSA-N; CHEMSPIDER 54810; Comment: PrecursorMz=557.2457, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 557.2459 999 NAME: Atorvastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 557.2457 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=TTWJBBZEZQICBI-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C33H35FN2O5 RETENTIONTIME: 12.5 IONMODE: Negative Links: MassBank EA281059; CAS 134523-03-8; CHEBI 39548; HMDB HMDB05006; KEGG D07474; PUBCHEM CID; INCHIKEY XUKUURHRXDUEBC-KAYWLYCHSA-N; CHEMSPIDER 54810; Comment: PrecursorMz=557.2457, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 4 59.0139 56 85.0296 87 397.1724 999 453.1985 421 NAME: Atorvastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 557.2457 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=TTWJBBZEZQICBI-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C33H35FN2O5 RETENTIONTIME: 12.5 IONMODE: Negative Links: MassBank EA281060; CAS 134523-03-8; CHEBI 39548; HMDB HMDB05006; KEGG D07474; PUBCHEM CID; INCHIKEY XUKUURHRXDUEBC-KAYWLYCHSA-N; CHEMSPIDER 54810; Comment: PrecursorMz=557.2457, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 3 85.0292 28 278.135 999 397.1724 309 NAME: Atorvastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 557.2457 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=AEUTYOVWOVBAKS-UWVGGRQHSA-N COLLISIONENERGY: 60 FORMULA: C33H35FN2O5 RETENTIONTIME: 12.5 IONMODE: Negative Links: MassBank EA281061; CAS 134523-03-8; CHEBI 39548; HMDB HMDB05006; KEGG D07474; PUBCHEM CID; INCHIKEY XUKUURHRXDUEBC-KAYWLYCHSA-N; CHEMSPIDER 54810; Comment: PrecursorMz=557.2457, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 3 92.0507 46 262.1042 64 278.135 999 NAME: Atorvastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 557.2457 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=AEUTYOVWOVBAKS-UWVGGRQHSA-N COLLISIONENERGY: 75 FORMULA: C33H35FN2O5 RETENTIONTIME: 12.5 IONMODE: Negative Links: MassBank EA281062; CAS 134523-03-8; CHEBI 39548; HMDB HMDB05006; KEGG D07474; PUBCHEM CID; INCHIKEY XUKUURHRXDUEBC-KAYWLYCHSA-N; CHEMSPIDER 54810; Comment: PrecursorMz=557.2457, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 3 92.0505 225 262.1037 887 278.1352 999 NAME: Atorvastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 557.2457 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=AEUTYOVWOVBAKS-UWVGGRQHSA-N COLLISIONENERGY: 90 FORMULA: C33H35FN2O5 RETENTIONTIME: 12.5 IONMODE: Negative Links: MassBank EA281063; CAS 134523-03-8; CHEBI 39548; HMDB HMDB05006; KEGG D07474; PUBCHEM CID; INCHIKEY XUKUURHRXDUEBC-KAYWLYCHSA-N; CHEMSPIDER 54810; Comment: PrecursorMz=557.2457, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 4 59.0138 90 92.0502 163 262.1039 999 278.1345 92 NAME: Atorvastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 557.2457 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=AEUTYOVWOVBAKS-UWVGGRQHSA-N COLLISIONENERGY: 35 FORMULA: C33H35FN2O5 RETENTIONTIME: 12.5 IONMODE: Negative Links: MassBank EA281064; CAS 134523-03-8; CHEBI 39548; HMDB HMDB05006; KEGG D07474; PUBCHEM CID; INCHIKEY XUKUURHRXDUEBC-KAYWLYCHSA-N; CHEMSPIDER 54810; Comment: PrecursorMz=557.2457, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 8 278.1355 5 397.1717 820 453.198 999 477.2345 16 479.2136 236 495.2454 21 521.2243 212 539.2343 19 NAME: Cyclamate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 178.0543 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=AEUTYOVWOVBAKS-UWVGGRQHSA-N COLLISIONENERGY: 35 FORMULA: C6H13NO3S RETENTIONTIME: 3.4 IONMODE: Negative Links: MassBank EA281351; CAS 100-88-9; CHEBI 15964; KEGG C02824; PUBCHEM CID; INCHIKEY HCAJEUSONLESMK-UHFFFAOYSA-N; CHEMSPIDER 7252; Comment: PrecursorMz=178.0543, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 4 79.9575 305 80.9652 32 95.9761 17 178.0546 999 NAME: Cyclamate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 178.0543 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=AEUTYOVWOVBAKS-UWVGGRQHSA-N COLLISIONENERGY: 15 FORMULA: C6H13NO3S RETENTIONTIME: 3.4 IONMODE: Negative Links: MassBank EA281352; CAS 100-88-9; CHEBI 15964; KEGG C02824; PUBCHEM CID; INCHIKEY HCAJEUSONLESMK-UHFFFAOYSA-N; CHEMSPIDER 7252; Comment: PrecursorMz=178.0543, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 178.0544 999 NAME: Cyclamate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 178.0543 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=AEUTYOVWOVBAKS-UWVGGRQHSA-N COLLISIONENERGY: 30 FORMULA: C6H13NO3S RETENTIONTIME: 3.4 IONMODE: Negative Links: MassBank EA281353; CAS 100-88-9; CHEBI 15964; KEGG C02824; PUBCHEM CID; INCHIKEY HCAJEUSONLESMK-UHFFFAOYSA-N; CHEMSPIDER 7252; Comment: PrecursorMz=178.0543, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 178.0544 999 NAME: Cyclamate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 178.0543 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=AEUTYOVWOVBAKS-UWVGGRQHSA-N COLLISIONENERGY: 45 FORMULA: C6H13NO3S RETENTIONTIME: 3.4 IONMODE: Negative Links: MassBank EA281354; CAS 100-88-9; CHEBI 15964; KEGG C02824; PUBCHEM CID; INCHIKEY HCAJEUSONLESMK-UHFFFAOYSA-N; CHEMSPIDER 7252; Comment: PrecursorMz=178.0543, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 79.9573 41 178.0544 999 NAME: Cyclamate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 178.0543 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=AEUTYOVWOVBAKS-UWVGGRQHSA-N COLLISIONENERGY: 60 FORMULA: C6H13NO3S RETENTIONTIME: 3.4 IONMODE: Negative Links: MassBank EA281355; CAS 100-88-9; CHEBI 15964; KEGG C02824; PUBCHEM CID; INCHIKEY HCAJEUSONLESMK-UHFFFAOYSA-N; CHEMSPIDER 7252; Comment: PrecursorMz=178.0543, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 3 79.9574 407 80.9651 9 178.0544 999 NAME: Cyclamate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 178.0543 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=AEUTYOVWOVBAKS-UWVGGRQHSA-N COLLISIONENERGY: 75 FORMULA: C6H13NO3S RETENTIONTIME: 3.4 IONMODE: Negative Links: MassBank EA281356; CAS 100-88-9; CHEBI 15964; KEGG C02824; PUBCHEM CID; INCHIKEY HCAJEUSONLESMK-UHFFFAOYSA-N; CHEMSPIDER 7252; Comment: PrecursorMz=178.0543, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 4 79.9574 999 80.9652 20 95.9758 9 178.0543 526 NAME: Cyclamate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 178.0543 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=OIGNJSKKLXVSLS-VWUMJDOOSA-N COLLISIONENERGY: 90 FORMULA: C6H13NO3S RETENTIONTIME: 3.4 IONMODE: Negative Links: MassBank EA281357; CAS 100-88-9; CHEBI 15964; KEGG C02824; PUBCHEM CID; INCHIKEY HCAJEUSONLESMK-UHFFFAOYSA-N; CHEMSPIDER 7252; Comment: PrecursorMz=178.0543, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 3 79.9574 999 80.9654 6 178.0542 94 NAME: Cyclamate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 178.0543 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=OIGNJSKKLXVSLS-VWUMJDOOSA-N COLLISIONENERGY: 15 FORMULA: C6H13NO3S RETENTIONTIME: 3.4 IONMODE: Negative Links: MassBank EA281358; CAS 100-88-9; CHEBI 15964; KEGG C02824; PUBCHEM CID; INCHIKEY HCAJEUSONLESMK-UHFFFAOYSA-N; CHEMSPIDER 7252; Comment: PrecursorMz=178.0543, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 178.0545 999 NAME: Cyclamate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 178.0543 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=OIGNJSKKLXVSLS-VWUMJDOOSA-N COLLISIONENERGY: 30 FORMULA: C6H13NO3S RETENTIONTIME: 3.4 IONMODE: Negative Links: MassBank EA281359; CAS 100-88-9; CHEBI 15964; KEGG C02824; PUBCHEM CID; INCHIKEY HCAJEUSONLESMK-UHFFFAOYSA-N; CHEMSPIDER 7252; Comment: PrecursorMz=178.0543, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 79.9573 1 178.0545 999 NAME: Cyclamate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 178.0543 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=OIGNJSKKLXVSLS-VWUMJDOOSA-N COLLISIONENERGY: 45 FORMULA: C6H13NO3S RETENTIONTIME: 3.4 IONMODE: Negative Links: MassBank EA281360; CAS 100-88-9; CHEBI 15964; KEGG C02824; PUBCHEM CID; INCHIKEY HCAJEUSONLESMK-UHFFFAOYSA-N; CHEMSPIDER 7252; Comment: PrecursorMz=178.0543, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 79.9573 24 178.0545 999 NAME: Cyclamate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 178.0543 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=OIGNJSKKLXVSLS-VWUMJDOOSA-N COLLISIONENERGY: 60 FORMULA: C6H13NO3S RETENTIONTIME: 3.4 IONMODE: Negative Links: MassBank EA281361; CAS 100-88-9; CHEBI 15964; KEGG C02824; PUBCHEM CID; INCHIKEY HCAJEUSONLESMK-UHFFFAOYSA-N; CHEMSPIDER 7252; Comment: PrecursorMz=178.0543, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 4 79.9574 341 80.9651 7 95.9759 4 178.0544 999 NAME: Cyclamate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 178.0543 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=OIGNJSKKLXVSLS-VWUMJDOOSA-N COLLISIONENERGY: 75 FORMULA: C6H13NO3S RETENTIONTIME: 3.4 IONMODE: Negative Links: MassBank EA281362; CAS 100-88-9; CHEBI 15964; KEGG C02824; PUBCHEM CID; INCHIKEY HCAJEUSONLESMK-UHFFFAOYSA-N; CHEMSPIDER 7252; Comment: PrecursorMz=178.0543, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 4 79.9574 999 80.9651 10 95.9763 10 178.0543 433 NAME: Cyclamate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 178.0543 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=OIGNJSKKLXVSLS-VWUMJDOOSA-N COLLISIONENERGY: 90 FORMULA: C6H13NO3S RETENTIONTIME: 3.4 IONMODE: Negative Links: MassBank EA281363; CAS 100-88-9; CHEBI 15964; KEGG C02824; PUBCHEM CID; INCHIKEY HCAJEUSONLESMK-UHFFFAOYSA-N; CHEMSPIDER 7252; Comment: PrecursorMz=178.0543, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 3 79.9574 999 80.965 2 178.0542 38 NAME: Cyclamate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 178.0543 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=OIGNJSKKLXVSLS-VWUMJDOOSA-N COLLISIONENERGY: 35 FORMULA: C6H13NO3S RETENTIONTIME: 3.4 IONMODE: Negative Links: MassBank EA281364; CAS 100-88-9; CHEBI 15964; KEGG C02824; PUBCHEM CID; INCHIKEY HCAJEUSONLESMK-UHFFFAOYSA-N; CHEMSPIDER 7252; Comment: PrecursorMz=178.0543, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 4 79.9574 331 80.9652 15 95.9761 5 178.0544 999 NAME: Neotame; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 377.2082 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=OIGNJSKKLXVSLS-VWUMJDOOSA-N COLLISIONENERGY: 35 FORMULA: C20H30N2O5 RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA281551; CAS 165450-17-9; PUBCHEM CID; INCHIKEY HLIAVLHNDJUHFG-HOTGVXAUSA-N; CHEMSPIDER 7986751; Comment: PrecursorMz=377.2082, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 17 126.1288 7 170.1189 2 174.056 19 182.1186 3 197.13 3 200.0718 517 230.1551 35 244.0616 15 257.2024 29 276.0873 3 283.1818 22 301.1921 105 317.1868 20 327.1711 12 331.2036 3 345.182 999 359.1975 177 NAME: Neotame; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 377.2082 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=OIGNJSKKLXVSLS-VWUMJDOOSA-N COLLISIONENERGY: 15 FORMULA: C20H30N2O5 RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA281552; CAS 165450-17-9; PUBCHEM CID; INCHIKEY HLIAVLHNDJUHFG-HOTGVXAUSA-N; CHEMSPIDER 7986751; Comment: PrecursorMz=377.2082, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 5 200.0717 60 301.1925 7 345.1823 133 359.1968 23 377.2083 999 NAME: Neotame; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 377.2082 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=OIGNJSKKLXVSLS-VWUMJDOOSA-N COLLISIONENERGY: 30 FORMULA: C20H30N2O5 RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA281553; CAS 165450-17-9; PUBCHEM CID; INCHIKEY HLIAVLHNDJUHFG-HOTGVXAUSA-N; CHEMSPIDER 7986751; Comment: PrecursorMz=377.2082, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 14 126.1289 74 174.0563 114 197.1293 41 200.0718 999 230.1552 290 257.2022 218 283.1827 70 285.161 129 301.1919 459 317.1869 142 327.1708 128 345.1824 124 359.1981 170 377.2084 262 NAME: Neotame; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 377.2082 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=OIGNJSKKLXVSLS-VWUMJDOOSA-N COLLISIONENERGY: 45 FORMULA: C20H30N2O5 RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA281554; CAS 165450-17-9; PUBCHEM CID; INCHIKEY HLIAVLHNDJUHFG-HOTGVXAUSA-N; CHEMSPIDER 7986751; Comment: PrecursorMz=377.2082, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 20 81.0221 55 96.0095 35 109.0173 38 111.0202 132 116.0507 68 118.0665 178 126.1287 193 156.0819 76 172.077 54 174.0567 89 182.1185 95 197.1299 67 200.0719 999 227.1393 67 230.155 141 257.2025 34 273.1973 157 285.1609 300 301.1918 167 327.17 69 NAME: Neotame; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 377.2082 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=OIGNJSKKLXVSLS-VWUMJDOOSA-N COLLISIONENERGY: 60 FORMULA: C20H30N2O5 RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA281555; CAS 165450-17-9; PUBCHEM CID; INCHIKEY HLIAVLHNDJUHFG-HOTGVXAUSA-N; CHEMSPIDER 7986751; Comment: PrecursorMz=377.2082, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 4 81.0222 257 116.0505 211 118.0663 999 200.0717 543 NAME: Neotame; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 377.2082 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=OIGNJSKKLXVSLS-VWUMJDOOSA-N COLLISIONENERGY: 75 FORMULA: C20H30N2O5 RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA281556; CAS 165450-17-9; PUBCHEM CID; INCHIKEY HLIAVLHNDJUHFG-HOTGVXAUSA-N; CHEMSPIDER 7986751; Comment: PrecursorMz=377.2082, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 3 81.0219 175 116.0504 239 118.0663 999 NAME: Neotame; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 377.2082 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=ZRKZFNZPJKEWPC-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C20H30N2O5 RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA281557; CAS 165450-17-9; PUBCHEM CID; INCHIKEY HLIAVLHNDJUHFG-HOTGVXAUSA-N; CHEMSPIDER 7986751; Comment: PrecursorMz=377.2082, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 3 96.0095 226 116.0507 449 118.0663 999 NAME: Neotame; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 377.2082 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=ZRKZFNZPJKEWPC-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C20H30N2O5 RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA281558; CAS 165450-17-9; PUBCHEM CID; INCHIKEY HLIAVLHNDJUHFG-HOTGVXAUSA-N; CHEMSPIDER 7986751; Comment: PrecursorMz=377.2082, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 7 182.1193 5 200.0719 61 301.1927 9 317.188 7 345.1818 104 359.1973 21 377.2084 999 NAME: Neotame; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 377.2082 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=ZRKZFNZPJKEWPC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C20H30N2O5 RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA281559; CAS 165450-17-9; PUBCHEM CID; INCHIKEY HLIAVLHNDJUHFG-HOTGVXAUSA-N; CHEMSPIDER 7986751; Comment: PrecursorMz=377.2082, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 16 118.0667 16 126.1289 48 174.0559 69 182.1193 38 197.1287 30 200.0718 999 230.1552 238 257.2023 170 283.1814 62 285.1611 129 301.1923 377 317.187 125 327.1717 127 345.1823 111 359.1975 174 377.2084 203 NAME: Neotame; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 377.2082 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=ZRKZFNZPJKEWPC-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C20H30N2O5 RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA281560; CAS 165450-17-9; PUBCHEM CID; INCHIKEY HLIAVLHNDJUHFG-HOTGVXAUSA-N; CHEMSPIDER 7986751; Comment: PrecursorMz=377.2082, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 14 111.0199 70 116.0504 59 118.0661 146 126.1286 112 156.0823 84 172.0771 44 174.0561 87 197.1296 53 200.0717 999 227.1411 57 230.155 119 273.197 176 285.161 381 301.1922 197 NAME: Neotame; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 377.2082 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=ZRKZFNZPJKEWPC-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C20H30N2O5 RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA281561; CAS 165450-17-9; PUBCHEM CID; INCHIKEY HLIAVLHNDJUHFG-HOTGVXAUSA-N; CHEMSPIDER 7986751; Comment: PrecursorMz=377.2082, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 8 109.0168 259 111.0195 290 116.0505 428 118.0662 999 126.1292 348 197.1305 173 200.0719 949 285.1619 174 NAME: Neotame; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 377.2082 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=ZRKZFNZPJKEWPC-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C20H30N2O5 RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA281562; CAS 165450-17-9; PUBCHEM CID; INCHIKEY HLIAVLHNDJUHFG-HOTGVXAUSA-N; CHEMSPIDER 7986751; Comment: PrecursorMz=377.2082, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 2 116.0503 480 118.0665 999 NAME: Neotame; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 377.2082 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=ZRKZFNZPJKEWPC-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C20H30N2O5 RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA281563; CAS 165450-17-9; PUBCHEM CID; INCHIKEY HLIAVLHNDJUHFG-HOTGVXAUSA-N; CHEMSPIDER 7986751; Comment: PrecursorMz=377.2082, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 2 116.0502 559 118.0659 999 NAME: Neotame; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 377.2082 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: 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=ZRKZFNZPJKEWPC-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C20H30N2O5 RETENTIONTIME: 9 IONMODE: Negative Links: MassBank EA281564; CAS 165450-17-9; PUBCHEM CID; INCHIKEY HLIAVLHNDJUHFG-HOTGVXAUSA-N; CHEMSPIDER 7986751; Comment: PrecursorMz=377.2082, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 16 126.1287 2 170.1187 1 174.056 13 197.1296 2 200.0717 479 230.1551 16 244.0617 9 257.2023 12 276.0872 2 283.1819 10 301.192 63 317.1869 6 327.1714 6 331.2033 1 345.1819 999 359.1974 119 NAME: Saccharin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 181.9917 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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(=O)NS1(=O)=O)cccc2 INCHI: InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) INCHIKEY: InChIKey=ZRKZFNZPJKEWPC-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C7H5NO3S RETENTIONTIME: 2.5 IONMODE: Negative Links: MassBank EA281651; CAS 81-07-2; KEGG D01085; PUBCHEM CID; INCHIKEY CVHZOJJKTDOEJC-UHFFFAOYSA-N; CHEMSPIDER 4959; Comment: PrecursorMz=181.9917, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 3 61.9707 8 105.9602 14 181.9918 999 NAME: Saccharin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 181.9917 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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(=O)NS1(=O)=O)cccc2 INCHI: InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) INCHIKEY: InChIKey=ZRKZFNZPJKEWPC-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C7H5NO3S RETENTIONTIME: 2.5 IONMODE: Negative Links: MassBank EA281652; CAS 81-07-2; KEGG D01085; PUBCHEM CID; INCHIKEY CVHZOJJKTDOEJC-UHFFFAOYSA-N; CHEMSPIDER 4959; Comment: PrecursorMz=181.9917, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 181.9918 999 NAME: Saccharin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 181.9917 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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(=O)NS1(=O)=O)cccc2 INCHI: InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) INCHIKEY: InChIKey=ZRKZFNZPJKEWPC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C7H5NO3S RETENTIONTIME: 2.5 IONMODE: Negative Links: MassBank EA281653; CAS 81-07-2; KEGG D01085; PUBCHEM CID; INCHIKEY CVHZOJJKTDOEJC-UHFFFAOYSA-N; CHEMSPIDER 4959; Comment: PrecursorMz=181.9917, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 181.9919 999 NAME: Saccharin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 181.9917 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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(=O)NS1(=O)=O)cccc2 INCHI: InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) INCHIKEY: InChIKey=ZRKZFNZPJKEWPC-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C7H5NO3S RETENTIONTIME: 2.5 IONMODE: Negative Links: MassBank EA281654; CAS 81-07-2; KEGG D01085; PUBCHEM CID; INCHIKEY CVHZOJJKTDOEJC-UHFFFAOYSA-N; CHEMSPIDER 4959; Comment: PrecursorMz=181.9917, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 61.9707 4 181.9918 999 NAME: Saccharin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 181.9917 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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(=O)NS1(=O)=O)cccc2 INCHI: InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) INCHIKEY: InChIKey=ZRKZFNZPJKEWPC-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C7H5NO3S RETENTIONTIME: 2.5 IONMODE: Negative Links: MassBank EA281655; CAS 81-07-2; KEGG D01085; PUBCHEM CID; INCHIKEY CVHZOJJKTDOEJC-UHFFFAOYSA-N; CHEMSPIDER 4959; Comment: PrecursorMz=181.9917, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 2 61.9707 12 181.9917 999 NAME: Saccharin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 181.9917 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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(=O)NS1(=O)=O)cccc2 INCHI: InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) INCHIKEY: InChIKey=ZRKZFNZPJKEWPC-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C7H5NO3S RETENTIONTIME: 2.5 IONMODE: Negative Links: MassBank EA281656; CAS 81-07-2; KEGG D01085; PUBCHEM CID; INCHIKEY CVHZOJJKTDOEJC-UHFFFAOYSA-N; CHEMSPIDER 4959; Comment: PrecursorMz=181.9917, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 181.9917 999 NAME: Saccharin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 181.9917 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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(=O)NS1(=O)=O)cccc2 INCHI: InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) INCHIKEY: InChIKey=PUYXTUJWRLOUCW-UHFFFAOYNA-N COLLISIONENERGY: 90 FORMULA: C7H5NO3S RETENTIONTIME: 2.5 IONMODE: Negative Links: MassBank EA281657; CAS 81-07-2; KEGG D01085; PUBCHEM CID; INCHIKEY CVHZOJJKTDOEJC-UHFFFAOYSA-N; CHEMSPIDER 4959; Comment: PrecursorMz=181.9917, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 181.9911 999 NAME: Saccharin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 181.9917 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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(=O)NS1(=O)=O)cccc2 INCHI: InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) INCHIKEY: InChIKey=PUYXTUJWRLOUCW-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C7H5NO3S RETENTIONTIME: 2.5 IONMODE: Negative Links: MassBank EA281658; CAS 81-07-2; KEGG D01085; PUBCHEM CID; INCHIKEY CVHZOJJKTDOEJC-UHFFFAOYSA-N; CHEMSPIDER 4959; Comment: PrecursorMz=181.9917, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 181.9918 999 NAME: Saccharin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 181.9917 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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(=O)NS1(=O)=O)cccc2 INCHI: InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) INCHIKEY: InChIKey=PUYXTUJWRLOUCW-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C7H5NO3S RETENTIONTIME: 2.5 IONMODE: Negative Links: MassBank EA281659; CAS 81-07-2; KEGG D01085; PUBCHEM CID; INCHIKEY CVHZOJJKTDOEJC-UHFFFAOYSA-N; CHEMSPIDER 4959; Comment: PrecursorMz=181.9917, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 181.9918 999 NAME: Saccharin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 181.9917 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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(=O)NS1(=O)=O)cccc2 INCHI: InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) INCHIKEY: InChIKey=PUYXTUJWRLOUCW-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C7H5NO3S RETENTIONTIME: 2.5 IONMODE: Negative Links: MassBank EA281660; CAS 81-07-2; KEGG D01085; PUBCHEM CID; INCHIKEY CVHZOJJKTDOEJC-UHFFFAOYSA-N; CHEMSPIDER 4959; Comment: PrecursorMz=181.9917, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 61.9704 1 181.9918 999 NAME: Saccharin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 181.9917 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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(=O)NS1(=O)=O)cccc2 INCHI: InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) INCHIKEY: InChIKey=PUYXTUJWRLOUCW-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C7H5NO3S RETENTIONTIME: 2.5 IONMODE: Negative Links: MassBank EA281661; CAS 81-07-2; KEGG D01085; PUBCHEM CID; INCHIKEY CVHZOJJKTDOEJC-UHFFFAOYSA-N; CHEMSPIDER 4959; Comment: PrecursorMz=181.9917, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 2 61.9706 11 181.9917 999 NAME: Saccharin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 181.9917 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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(=O)NS1(=O)=O)cccc2 INCHI: InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) INCHIKEY: InChIKey=PUYXTUJWRLOUCW-UHFFFAOYNA-N COLLISIONENERGY: 75 FORMULA: C7H5NO3S RETENTIONTIME: 2.5 IONMODE: Negative Links: MassBank EA281662; CAS 81-07-2; KEGG D01085; PUBCHEM CID; INCHIKEY CVHZOJJKTDOEJC-UHFFFAOYSA-N; CHEMSPIDER 4959; Comment: PrecursorMz=181.9917, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 181.9916 999 NAME: Saccharin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 181.9917 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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(=O)NS1(=O)=O)cccc2 INCHI: InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) INCHIKEY: InChIKey=PUYXTUJWRLOUCW-UHFFFAOYNA-N COLLISIONENERGY: 90 FORMULA: C7H5NO3S RETENTIONTIME: 2.5 IONMODE: Negative Links: MassBank EA281663; CAS 81-07-2; KEGG D01085; PUBCHEM CID; INCHIKEY CVHZOJJKTDOEJC-UHFFFAOYSA-N; CHEMSPIDER 4959; Comment: PrecursorMz=181.9917, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 2 61.9704 159 181.9915 999 NAME: Saccharin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 181.9917 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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(=O)NS1(=O)=O)cccc2 INCHI: InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) INCHIKEY: InChIKey=PUYXTUJWRLOUCW-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C7H5NO3S RETENTIONTIME: 2.5 IONMODE: Negative Links: MassBank EA281664; CAS 81-07-2; KEGG D01085; PUBCHEM CID; INCHIKEY CVHZOJJKTDOEJC-UHFFFAOYSA-N; CHEMSPIDER 4959; Comment: PrecursorMz=181.9917, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 3 61.9708 2 105.9602 3 181.9918 999 NAME: Acamprosate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 180.0336 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=PUYXTUJWRLOUCW-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C5H11NO4S RETENTIONTIME: 1 IONMODE: Negative Links: MassBank EA284851; CAS 77337-76-9; CHEBI 51041; KEGG D07058; PUBCHEM CID; INCHIKEY AFCGFAGUEYAMAO-UHFFFAOYSA-N; CHEMSPIDER 64300; Comment: PrecursorMz=180.0336, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 7 58.03 23 79.9574 91 80.9653 132 116.072 90 120.9969 29 138.0233 167 180.0341 999 NAME: Acamprosate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 180.0336 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=PUYXTUJWRLOUCW-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C5H11NO4S RETENTIONTIME: 1 IONMODE: Negative Links: MassBank EA284852; CAS 77337-76-9; CHEBI 51041; KEGG D07058; PUBCHEM CID; INCHIKEY AFCGFAGUEYAMAO-UHFFFAOYSA-N; CHEMSPIDER 64300; Comment: PrecursorMz=180.0336, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 180.0338 999 NAME: Acamprosate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 180.0336 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=PUYXTUJWRLOUCW-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C5H11NO4S RETENTIONTIME: 1 IONMODE: Negative Links: MassBank EA284853; CAS 77337-76-9; CHEBI 51041; KEGG D07058; PUBCHEM CID; INCHIKEY AFCGFAGUEYAMAO-UHFFFAOYSA-N; CHEMSPIDER 64300; Comment: PrecursorMz=180.0336, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 180.0339 999 NAME: Acamprosate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 180.0336 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=PUYXTUJWRLOUCW-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C5H11NO4S RETENTIONTIME: 1 IONMODE: Negative Links: MassBank EA284854; CAS 77337-76-9; CHEBI 51041; KEGG D07058; PUBCHEM CID; INCHIKEY AFCGFAGUEYAMAO-UHFFFAOYSA-N; CHEMSPIDER 64300; Comment: PrecursorMz=180.0336, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 6 58.0299 7 79.9574 159 80.9652 41 116.0714 11 138.0229 15 180.0338 999 NAME: Acamprosate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 180.0336 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=PUYXTUJWRLOUCW-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C5H11NO4S RETENTIONTIME: 1 IONMODE: Negative Links: MassBank EA284855; CAS 77337-76-9; CHEBI 51041; KEGG D07058; PUBCHEM CID; INCHIKEY AFCGFAGUEYAMAO-UHFFFAOYSA-N; CHEMSPIDER 64300; Comment: PrecursorMz=180.0336, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 5 79.9574 999 80.9652 150 116.0715 19 138.0232 46 180.0337 667 NAME: Acamprosate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 180.0336 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=PUYXTUJWRLOUCW-UHFFFAOYNA-N COLLISIONENERGY: 75 FORMULA: C5H11NO4S RETENTIONTIME: 1 IONMODE: Negative Links: MassBank EA284856; CAS 77337-76-9; CHEBI 51041; KEGG D07058; PUBCHEM CID; INCHIKEY AFCGFAGUEYAMAO-UHFFFAOYSA-N; CHEMSPIDER 64300; Comment: PrecursorMz=180.0336, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 5 58.0299 11 79.9574 999 80.9652 98 138.0231 23 180.034 91 NAME: Acamprosate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 180.0336 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BPRHUIZQVSMCRT-YXWZHEERSA-N COLLISIONENERGY: 90 FORMULA: C5H11NO4S RETENTIONTIME: 1 IONMODE: Negative Links: MassBank EA284857; CAS 77337-76-9; CHEBI 51041; KEGG D07058; PUBCHEM CID; INCHIKEY AFCGFAGUEYAMAO-UHFFFAOYSA-N; CHEMSPIDER 64300; Comment: PrecursorMz=180.0336, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 3 79.9574 999 80.9652 72 138.0227 10 NAME: Acamprosate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 180.0336 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BPRHUIZQVSMCRT-YXWZHEERSA-N COLLISIONENERGY: 15 FORMULA: C5H11NO4S RETENTIONTIME: 1 IONMODE: Negative Links: MassBank EA284858; CAS 77337-76-9; CHEBI 51041; KEGG D07058; PUBCHEM CID; INCHIKEY AFCGFAGUEYAMAO-UHFFFAOYSA-N; CHEMSPIDER 64300; Comment: PrecursorMz=180.0336, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 180.0337 999 NAME: Acamprosate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 180.0336 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BPRHUIZQVSMCRT-YXWZHEERSA-N COLLISIONENERGY: 30 FORMULA: C5H11NO4S RETENTIONTIME: 1 IONMODE: Negative Links: MassBank EA284859; CAS 77337-76-9; CHEBI 51041; KEGG D07058; PUBCHEM CID; INCHIKEY AFCGFAGUEYAMAO-UHFFFAOYSA-N; CHEMSPIDER 64300; Comment: PrecursorMz=180.0336, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 3 79.9572 5 80.9653 2 180.0338 999 NAME: Acamprosate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 180.0336 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BPRHUIZQVSMCRT-YXWZHEERSA-N COLLISIONENERGY: 45 FORMULA: C5H11NO4S RETENTIONTIME: 1 IONMODE: Negative Links: MassBank EA284860; CAS 77337-76-9; CHEBI 51041; KEGG D07058; PUBCHEM CID; INCHIKEY AFCGFAGUEYAMAO-UHFFFAOYSA-N; CHEMSPIDER 64300; Comment: PrecursorMz=180.0336, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 6 58.0299 4 79.9574 147 80.9652 32 116.0719 11 138.0231 10 180.0337 999 NAME: Acamprosate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 180.0336 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BPRHUIZQVSMCRT-YXWZHEERSA-N COLLISIONENERGY: 60 FORMULA: C5H11NO4S RETENTIONTIME: 1 IONMODE: Negative Links: MassBank EA284861; CAS 77337-76-9; CHEBI 51041; KEGG D07058; PUBCHEM CID; INCHIKEY AFCGFAGUEYAMAO-UHFFFAOYSA-N; CHEMSPIDER 64300; Comment: PrecursorMz=180.0336, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 7 58.0298 7 79.9574 999 80.9652 133 116.0717 20 120.9969 9 138.0231 38 180.0337 608 NAME: Acamprosate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 180.0336 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BPRHUIZQVSMCRT-YXWZHEERSA-N COLLISIONENERGY: 75 FORMULA: C5H11NO4S RETENTIONTIME: 1 IONMODE: Negative Links: MassBank EA284862; CAS 77337-76-9; CHEBI 51041; KEGG D07058; PUBCHEM CID; INCHIKEY AFCGFAGUEYAMAO-UHFFFAOYSA-N; CHEMSPIDER 64300; Comment: PrecursorMz=180.0336, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 4 79.9574 999 80.9652 79 138.023 8 180.0335 78 NAME: Acamprosate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 180.0336 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BPRHUIZQVSMCRT-YXWZHEERSA-N COLLISIONENERGY: 90 FORMULA: C5H11NO4S RETENTIONTIME: 1 IONMODE: Negative Links: MassBank EA284863; CAS 77337-76-9; CHEBI 51041; KEGG D07058; PUBCHEM CID; INCHIKEY AFCGFAGUEYAMAO-UHFFFAOYSA-N; CHEMSPIDER 64300; Comment: PrecursorMz=180.0336, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 2 79.9574 999 80.9652 30 NAME: Acamprosate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 180.0336 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=BPRHUIZQVSMCRT-YXWZHEERSA-N COLLISIONENERGY: 35 FORMULA: C5H11NO4S RETENTIONTIME: 1 IONMODE: Negative Links: MassBank EA284864; CAS 77337-76-9; CHEBI 51041; KEGG D07058; PUBCHEM CID; INCHIKEY AFCGFAGUEYAMAO-UHFFFAOYSA-N; CHEMSPIDER 64300; Comment: PrecursorMz=180.0336, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 7 58.03 6 79.9574 58 80.9652 96 116.0717 37 120.9964 10 138.0231 126 180.0339 999 NAME: Albuterol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 238.1449 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=BPRHUIZQVSMCRT-YXWZHEERSA-N COLLISIONENERGY: 35 FORMULA: C13H21NO3 RETENTIONTIME: 2.1 IONMODE: Negative Links: MassBank EA285151; CAS 18559-94-9; CHEBI 2549; KEGG D02147; PUBCHEM CID; INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N; CHEMSPIDER 1999; Comment: PrecursorMz=238.1449, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 218.119 108 220.1346 999 NAME: Albuterol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 238.1449 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=BPRHUIZQVSMCRT-YXWZHEERSA-N COLLISIONENERGY: 15 FORMULA: C13H21NO3 RETENTIONTIME: 2.1 IONMODE: Negative Links: MassBank EA285152; CAS 18559-94-9; CHEBI 2549; KEGG D02147; PUBCHEM CID; INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N; CHEMSPIDER 1999; Comment: PrecursorMz=238.1449, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 220.1334 88 238.1452 999 NAME: Albuterol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 238.1449 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=BPRHUIZQVSMCRT-YXWZHEERSA-N COLLISIONENERGY: 30 FORMULA: C13H21NO3 RETENTIONTIME: 2.1 IONMODE: Negative Links: MassBank EA285153; CAS 18559-94-9; CHEBI 2549; KEGG D02147; PUBCHEM CID; INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N; CHEMSPIDER 1999; Comment: PrecursorMz=238.1449, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 3 218.1188 263 220.1346 999 238.1451 712 NAME: Albuterol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 238.1449 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=BPRHUIZQVSMCRT-YXWZHEERSA-N COLLISIONENERGY: 45 FORMULA: C13H21NO3 RETENTIONTIME: 2.1 IONMODE: Negative Links: MassBank EA285154; CAS 18559-94-9; CHEBI 2549; KEGG D02147; PUBCHEM CID; INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N; CHEMSPIDER 1999; Comment: PrecursorMz=238.1449, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 4 163.0646 115 190.1232 234 218.1186 999 220.1343 393 NAME: Albuterol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 238.1449 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=BPRHUIZQVSMCRT-YXWZHEERSA-N COLLISIONENERGY: 60 FORMULA: C13H21NO3 RETENTIONTIME: 2.1 IONMODE: Negative Links: MassBank EA285155; CAS 18559-94-9; CHEBI 2549; KEGG D02147; PUBCHEM CID; INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N; CHEMSPIDER 1999; Comment: PrecursorMz=238.1449, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 3 163.0639 376 190.1237 999 218.1193 912 NAME: Albuterol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 238.1449 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=BPRHUIZQVSMCRT-YXWZHEERSA-N COLLISIONENERGY: 75 FORMULA: C13H21NO3 RETENTIONTIME: 2.1 IONMODE: Negative Links: MassBank EA285156; CAS 18559-94-9; CHEBI 2549; KEGG D02147; PUBCHEM CID; INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N; CHEMSPIDER 1999; Comment: PrecursorMz=238.1449, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 190.1239 999 NAME: Albuterol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 238.1449 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SNPPWIUOZRMYNY-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C13H21NO3 RETENTIONTIME: 2.1 IONMODE: Negative Links: MassBank EA285158; CAS 18559-94-9; CHEBI 2549; KEGG D02147; PUBCHEM CID; INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N; CHEMSPIDER 1999; Comment: PrecursorMz=238.1449, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 220.1351 58 238.145 999 NAME: Albuterol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 238.1449 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SNPPWIUOZRMYNY-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C13H21NO3 RETENTIONTIME: 2.1 IONMODE: Negative Links: MassBank EA285159; CAS 18559-94-9; CHEBI 2549; KEGG D02147; PUBCHEM CID; INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N; CHEMSPIDER 1999; Comment: PrecursorMz=238.1449, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 220.1343 999 238.1446 531 NAME: Albuterol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 238.1449 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SNPPWIUOZRMYNY-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C13H21NO3 RETENTIONTIME: 2.1 IONMODE: Negative Links: MassBank EA285160; CAS 18559-94-9; CHEBI 2549; KEGG D02147; PUBCHEM CID; INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N; CHEMSPIDER 1999; Comment: PrecursorMz=238.1449, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 4 163.0638 217 190.1234 250 218.1189 999 220.1346 431 NAME: Albuterol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 238.1449 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SNPPWIUOZRMYNY-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C13H21NO3 RETENTIONTIME: 2.1 IONMODE: Negative Links: MassBank EA285161; CAS 18559-94-9; CHEBI 2549; KEGG D02147; PUBCHEM CID; INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N; CHEMSPIDER 1999; Comment: PrecursorMz=238.1449, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 3 163.0637 557 190.1234 999 218.1191 820 NAME: Albuterol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 238.1449 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SNPPWIUOZRMYNY-UHFFFAOYNA-N COLLISIONENERGY: 75 FORMULA: C13H21NO3 RETENTIONTIME: 2.1 IONMODE: Negative Links: MassBank EA285162; CAS 18559-94-9; CHEBI 2549; KEGG D02147; PUBCHEM CID; INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N; CHEMSPIDER 1999; Comment: PrecursorMz=238.1449, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 190.1236 999 NAME: Albuterol; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 238.1449 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SNPPWIUOZRMYNY-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C13H21NO3 RETENTIONTIME: 2.1 IONMODE: Negative Links: MassBank EA285164; CAS 18559-94-9; CHEBI 2549; KEGG D02147; PUBCHEM CID; INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N; CHEMSPIDER 1999; Comment: PrecursorMz=238.1449, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 218.1189 82 220.1345 999 NAME: Amisulpride; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 368.165 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SNPPWIUOZRMYNY-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C17H27N3O4S RETENTIONTIME: 3.8 IONMODE: Negative Links: MassBank EA285251; CAS 71675-85-9; KEGG D07310; PUBCHEM CID; INCHIKEY NTJOBXMMWNYJFB-UHFFFAOYSA-N; CHEMSPIDER 2074; Comment: PrecursorMz=368.165, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 6 156.0124 137 184.0437 449 186.0229 174 214.0545 110 340.1335 999 368.1665 9 NAME: Amisulpride; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 368.165 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SNPPWIUOZRMYNY-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C17H27N3O4S RETENTIONTIME: 3.8 IONMODE: Negative Links: MassBank EA285252; CAS 71675-85-9; KEGG D07310; PUBCHEM CID; INCHIKEY NTJOBXMMWNYJFB-UHFFFAOYSA-N; CHEMSPIDER 2074; Comment: PrecursorMz=368.165, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 368.1661 999 NAME: Amisulpride; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 368.165 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SNPPWIUOZRMYNY-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C17H27N3O4S RETENTIONTIME: 3.8 IONMODE: Negative Links: MassBank EA285253; CAS 71675-85-9; KEGG D07310; PUBCHEM CID; INCHIKEY NTJOBXMMWNYJFB-UHFFFAOYSA-N; CHEMSPIDER 2074; Comment: PrecursorMz=368.165, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 3 156.0123 234 184.0432 292 368.1658 999 NAME: Amisulpride; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 368.165 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SNPPWIUOZRMYNY-UHFFFAOYNA-N COLLISIONENERGY: 45 FORMULA: C17H27N3O4S RETENTIONTIME: 3.8 IONMODE: Negative Links: MassBank EA285254; CAS 71675-85-9; KEGG D07310; PUBCHEM CID; INCHIKEY NTJOBXMMWNYJFB-UHFFFAOYSA-N; CHEMSPIDER 2074; Comment: PrecursorMz=368.165, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 5 156.0126 352 163.0521 338 184.0438 477 276.1733 999 340.1332 614 NAME: Amisulpride; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 368.165 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SNPPWIUOZRMYNY-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C17H27N3O4S RETENTIONTIME: 3.8 IONMODE: Negative Links: MassBank EA285255; CAS 71675-85-9; KEGG D07310; PUBCHEM CID; INCHIKEY NTJOBXMMWNYJFB-UHFFFAOYSA-N; CHEMSPIDER 2074; Comment: PrecursorMz=368.165, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 2 134.0243 999 163.0519 878 NAME: Amisulpride; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 368.165 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SNPPWIUOZRMYNY-UHFFFAOYNA-N COLLISIONENERGY: 75 FORMULA: C17H27N3O4S RETENTIONTIME: 3.8 IONMODE: Negative Links: MassBank EA285256; CAS 71675-85-9; KEGG D07310; PUBCHEM CID; INCHIKEY NTJOBXMMWNYJFB-UHFFFAOYSA-N; CHEMSPIDER 2074; Comment: PrecursorMz=368.165, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 134.0242 999 NAME: Amisulpride; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 368.165 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SNPPWIUOZRMYNY-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C17H27N3O4S RETENTIONTIME: 3.8 IONMODE: Negative Links: MassBank EA285258; CAS 71675-85-9; KEGG D07310; PUBCHEM CID; INCHIKEY NTJOBXMMWNYJFB-UHFFFAOYSA-N; CHEMSPIDER 2074; Comment: PrecursorMz=368.165, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 368.1646 999 NAME: Amisulpride; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 368.165 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=SNPPWIUOZRMYNY-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C17H27N3O4S RETENTIONTIME: 3.8 IONMODE: Negative Links: MassBank EA285259; CAS 71675-85-9; KEGG D07310; PUBCHEM CID; INCHIKEY NTJOBXMMWNYJFB-UHFFFAOYSA-N; CHEMSPIDER 2074; Comment: PrecursorMz=368.165, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 3 184.0437 249 340.133 598 368.1642 999 NAME: Amisulpride; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 368.165 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=HTQMVQVXFRQIKW-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C17H27N3O4S RETENTIONTIME: 3.8 IONMODE: Negative Links: MassBank EA285260; CAS 71675-85-9; KEGG D07310; PUBCHEM CID; INCHIKEY NTJOBXMMWNYJFB-UHFFFAOYSA-N; CHEMSPIDER 2074; Comment: PrecursorMz=368.165, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 3 156.0124 666 184.0437 673 276.1733 999 NAME: Amisulpride; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 368.165 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=HTQMVQVXFRQIKW-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C17H27N3O4S RETENTIONTIME: 3.8 IONMODE: Negative Links: MassBank EA285264; CAS 71675-85-9; KEGG D07310; PUBCHEM CID; INCHIKEY NTJOBXMMWNYJFB-UHFFFAOYSA-N; CHEMSPIDER 2074; Comment: PrecursorMz=368.165, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 5 156.0123 111 184.0436 357 186.0228 163 214.0545 63 340.1338 999 NAME: Clopidogrel carboxylic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 306.0361 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=HTQMVQVXFRQIKW-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C15H14ClNO2S RETENTIONTIME: 5.6 IONMODE: Negative Links: MassBank EA285451; CAS 144457-28-3; PUBCHEM CID; INCHIKEY DCASRSISIKYPDD-UHFFFAOYSA-N; CHEMSPIDER 3342490; Comment: PrecursorMz=306.0361, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 262.0463 999 NAME: Clopidogrel carboxylic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 306.0361 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=HTQMVQVXFRQIKW-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C15H14ClNO2S RETENTIONTIME: 5.6 IONMODE: Negative Links: MassBank EA285464; CAS 144457-28-3; PUBCHEM CID; INCHIKEY DCASRSISIKYPDD-UHFFFAOYSA-N; CHEMSPIDER 3342490; Comment: PrecursorMz=306.0361, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 262.0463 999 NAME: Pravastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 423.2388 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)O INCHI: InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1 INCHIKEY: InChIKey=HTQMVQVXFRQIKW-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C23H36O7 RETENTIONTIME: 9.2 IONMODE: Negative Links: MassBank EA285951; CAS 81093-37-0; KEGG C01844; PUBCHEM CID; INCHIKEY TUZYXOIXSAXUGO-PZAWKZKUSA-N; CHEMSPIDER 49398; Comment: PrecursorMz=423.2388, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 9 141.0708 6 143.0867 15 199.1126 27 225.1279 3 241.1592 2 267.1385 2 285.1493 38 303.1598 999 321.1704 760 NAME: Pravastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 423.2388 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)O INCHI: InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1 INCHIKEY: InChIKey=HTQMVQVXFRQIKW-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C23H36O7 RETENTIONTIME: 9.2 IONMODE: Negative Links: MassBank EA285952; CAS 81093-37-0; KEGG C01844; PUBCHEM CID; INCHIKEY TUZYXOIXSAXUGO-PZAWKZKUSA-N; CHEMSPIDER 49398; Comment: PrecursorMz=423.2388, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 4 101.0606 13 303.1606 42 321.1704 211 423.239 999 NAME: Pravastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 423.2388 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)O INCHI: InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1 INCHIKEY: InChIKey=HTQMVQVXFRQIKW-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C23H36O7 RETENTIONTIME: 9.2 IONMODE: Negative Links: MassBank EA285953; CAS 81093-37-0; KEGG C01844; PUBCHEM CID; INCHIKEY TUZYXOIXSAXUGO-PZAWKZKUSA-N; CHEMSPIDER 49398; Comment: PrecursorMz=423.2388, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 8 59.0139 336 85.0297 178 101.0608 999 141.0708 120 285.1502 39 303.1595 766 321.1705 384 423.238 45 NAME: Pravastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 423.2388 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)O INCHI: InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1 INCHIKEY: InChIKey=HTQMVQVXFRQIKW-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C23H36O7 RETENTIONTIME: 9.2 IONMODE: Negative Links: MassBank EA285954; CAS 81093-37-0; KEGG C01844; PUBCHEM CID; INCHIKEY TUZYXOIXSAXUGO-PZAWKZKUSA-N; CHEMSPIDER 49398; Comment: PrecursorMz=423.2388, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 4 59.0138 161 85.0299 108 101.0607 999 141.0716 48 NAME: Pravastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 423.2388 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)O INCHI: InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1 INCHIKEY: InChIKey=HTQMVQVXFRQIKW-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C23H36O7 RETENTIONTIME: 9.2 IONMODE: Negative Links: MassBank EA285955; CAS 81093-37-0; KEGG C01844; PUBCHEM CID; INCHIKEY TUZYXOIXSAXUGO-PZAWKZKUSA-N; CHEMSPIDER 49398; Comment: PrecursorMz=423.2388, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 3 59.0141 139 85.0296 66 101.0608 999 NAME: Pravastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 423.2388 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)O INCHI: InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1 INCHIKEY: InChIKey=HTQMVQVXFRQIKW-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C23H36O7 RETENTIONTIME: 9.2 IONMODE: Negative Links: MassBank EA285956; CAS 81093-37-0; KEGG C01844; PUBCHEM CID; INCHIKEY TUZYXOIXSAXUGO-PZAWKZKUSA-N; CHEMSPIDER 49398; Comment: PrecursorMz=423.2388, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 2 59.014 206 101.0607 999 NAME: Pravastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 423.2388 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)O INCHI: InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1 INCHIKEY: InChIKey=HTQMVQVXFRQIKW-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C23H36O7 RETENTIONTIME: 9.2 IONMODE: Negative Links: MassBank EA285957; CAS 81093-37-0; KEGG C01844; PUBCHEM CID; INCHIKEY TUZYXOIXSAXUGO-PZAWKZKUSA-N; CHEMSPIDER 49398; Comment: PrecursorMz=423.2388, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 2 59.0137 448 101.0609 999 NAME: Pravastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 423.2388 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)O INCHI: InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1 INCHIKEY: InChIKey=HTQMVQVXFRQIKW-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C23H36O7 RETENTIONTIME: 9.2 IONMODE: Negative Links: MassBank EA285958; CAS 81093-37-0; KEGG C01844; PUBCHEM CID; INCHIKEY TUZYXOIXSAXUGO-PZAWKZKUSA-N; CHEMSPIDER 49398; Comment: PrecursorMz=423.2388, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 3 303.1598 55 321.1707 199 423.2383 999 NAME: Pravastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 423.2388 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)O INCHI: InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1 INCHIKEY: InChIKey=HTQMVQVXFRQIKW-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C23H36O7 RETENTIONTIME: 9.2 IONMODE: Negative Links: MassBank EA285959; CAS 81093-37-0; KEGG C01844; PUBCHEM CID; INCHIKEY TUZYXOIXSAXUGO-PZAWKZKUSA-N; CHEMSPIDER 49398; Comment: PrecursorMz=423.2388, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 7 59.0139 336 85.0293 207 101.0607 999 141.071 91 303.16 743 321.1702 534 423.2384 71 NAME: Pravastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 423.2388 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)O INCHI: InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1 INCHIKEY: InChIKey=HTQMVQVXFRQIKW-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C23H36O7 RETENTIONTIME: 9.2 IONMODE: Negative Links: MassBank EA285960; CAS 81093-37-0; KEGG C01844; PUBCHEM CID; INCHIKEY TUZYXOIXSAXUGO-PZAWKZKUSA-N; CHEMSPIDER 49398; Comment: PrecursorMz=423.2388, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 4 59.0138 190 85.0292 138 101.0606 999 141.0703 83 NAME: Pravastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 423.2388 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)O INCHI: InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1 INCHIKEY: InChIKey=RMMXLENWKUUMAY-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C23H36O7 RETENTIONTIME: 9.2 IONMODE: Negative Links: MassBank EA285961; CAS 81093-37-0; KEGG C01844; PUBCHEM CID; INCHIKEY TUZYXOIXSAXUGO-PZAWKZKUSA-N; CHEMSPIDER 49398; Comment: PrecursorMz=423.2388, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 3 59.0138 139 85.0297 115 101.0606 999 NAME: Pravastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 423.2388 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)O INCHI: InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1 INCHIKEY: InChIKey=RMMXLENWKUUMAY-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C23H36O7 RETENTIONTIME: 9.2 IONMODE: Negative Links: MassBank EA285962; CAS 81093-37-0; KEGG C01844; PUBCHEM CID; INCHIKEY TUZYXOIXSAXUGO-PZAWKZKUSA-N; CHEMSPIDER 49398; Comment: PrecursorMz=423.2388, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 2 59.0138 243 101.0607 999 NAME: Pravastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 423.2388 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)O INCHI: InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1 INCHIKEY: InChIKey=RMMXLENWKUUMAY-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C23H36O7 RETENTIONTIME: 9.2 IONMODE: Negative Links: MassBank EA285963; CAS 81093-37-0; KEGG C01844; PUBCHEM CID; INCHIKEY TUZYXOIXSAXUGO-PZAWKZKUSA-N; CHEMSPIDER 49398; Comment: PrecursorMz=423.2388, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 101.0606 999 NAME: Pravastatin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 423.2388 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)O INCHI: InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1 INCHIKEY: InChIKey=RMMXLENWKUUMAY-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C23H36O7 RETENTIONTIME: 9.2 IONMODE: Negative Links: MassBank EA285964; CAS 81093-37-0; KEGG C01844; PUBCHEM CID; INCHIKEY TUZYXOIXSAXUGO-PZAWKZKUSA-N; CHEMSPIDER 49398; Comment: PrecursorMz=423.2388, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 9 141.0709 3 143.0866 7 199.1127 15 225.1284 1 241.1597 1 267.1392 2 285.1493 25 303.1597 999 321.1701 768 NAME: Perfluorooctane sulfonamidoacetic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 555.9517 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)NCC(O)=O INCHI: InChI=1S/C10H4F17NO4S/c11-3(12,5(15,16)7(19,20)9(23,24)25)4(13,14)6(17,18)8(21,22)10(26,27)33(31,32)28-1-2(29)30/h28H,1H2,(H,29,30) INCHIKEY: InChIKey=RMMXLENWKUUMAY-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C10H4F17NO4S RETENTIONTIME: 15.9 IONMODE: Negative Links: MassBank EA291951; PUBCHEM CID; INCHIKEY AYLOUUCBACYHAB-UHFFFAOYSA-N; CHEMSPIDER 8682412; Comment: PrecursorMz=555.9517, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 4 168.9895 60 218.986 255 418.9733 552 497.9459 999 NAME: Perfluorooctane sulfonamidoacetic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 555.9517 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)NCC(O)=O INCHI: InChI=1S/C10H4F17NO4S/c11-3(12,5(15,16)7(19,20)9(23,24)25)4(13,14)6(17,18)8(21,22)10(26,27)33(31,32)28-1-2(29)30/h28H,1H2,(H,29,30) INCHIKEY: InChIKey=RMMXLENWKUUMAY-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C10H4F17NO4S RETENTIONTIME: 15.9 IONMODE: Negative Links: MassBank EA291954; PUBCHEM CID; INCHIKEY AYLOUUCBACYHAB-UHFFFAOYSA-N; CHEMSPIDER 8682412; Comment: PrecursorMz=555.9517, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 1 168.9894 999 NAME: Perfluorooctane sulfonamidoacetic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 555.9517 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)NCC(O)=O INCHI: InChI=1S/C10H4F17NO4S/c11-3(12,5(15,16)7(19,20)9(23,24)25)4(13,14)6(17,18)8(21,22)10(26,27)33(31,32)28-1-2(29)30/h28H,1H2,(H,29,30) INCHIKEY: InChIKey=RMMXLENWKUUMAY-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C10H4F17NO4S RETENTIONTIME: 15.9 IONMODE: Negative Links: MassBank EA291955; PUBCHEM CID; INCHIKEY AYLOUUCBACYHAB-UHFFFAOYSA-N; CHEMSPIDER 8682412; Comment: PrecursorMz=555.9517, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 77.9653 999 NAME: Perfluorooctane sulfonamidoacetic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 555.9517 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)NCC(O)=O INCHI: InChI=1S/C10H4F17NO4S/c11-3(12,5(15,16)7(19,20)9(23,24)25)4(13,14)6(17,18)8(21,22)10(26,27)33(31,32)28-1-2(29)30/h28H,1H2,(H,29,30) INCHIKEY: InChIKey=RMMXLENWKUUMAY-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C10H4F17NO4S RETENTIONTIME: 15.9 IONMODE: Negative Links: MassBank EA291958; PUBCHEM CID; INCHIKEY AYLOUUCBACYHAB-UHFFFAOYSA-N; CHEMSPIDER 8682412; Comment: PrecursorMz=555.9517, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 555.9515 999 NAME: Perfluorooctane sulfonamidoacetic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 555.9517 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)NCC(O)=O INCHI: InChI=1S/C10H4F17NO4S/c11-3(12,5(15,16)7(19,20)9(23,24)25)4(13,14)6(17,18)8(21,22)10(26,27)33(31,32)28-1-2(29)30/h28H,1H2,(H,29,30) INCHIKEY: InChIKey=RMMXLENWKUUMAY-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C10H4F17NO4S RETENTIONTIME: 15.9 IONMODE: Negative Links: MassBank EA291959; PUBCHEM CID; INCHIKEY AYLOUUCBACYHAB-UHFFFAOYSA-N; CHEMSPIDER 8682412; Comment: PrecursorMz=555.9517, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 218.9859 999 555.9537 589 NAME: Perfluorooctane sulfonamidoacetic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 555.9517 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)NCC(O)=O INCHI: InChI=1S/C10H4F17NO4S/c11-3(12,5(15,16)7(19,20)9(23,24)25)4(13,14)6(17,18)8(21,22)10(26,27)33(31,32)28-1-2(29)30/h28H,1H2,(H,29,30) INCHIKEY: InChIKey=RMMXLENWKUUMAY-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C10H4F17NO4S RETENTIONTIME: 15.9 IONMODE: Negative Links: MassBank EA291960; PUBCHEM CID; INCHIKEY AYLOUUCBACYHAB-UHFFFAOYSA-N; CHEMSPIDER 8682412; Comment: PrecursorMz=555.9517, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 77.9654 911 168.9892 999 NAME: Perfluorooctane sulfonamidoacetic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 555.9517 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)NCC(O)=O INCHI: InChI=1S/C10H4F17NO4S/c11-3(12,5(15,16)7(19,20)9(23,24)25)4(13,14)6(17,18)8(21,22)10(26,27)33(31,32)28-1-2(29)30/h28H,1H2,(H,29,30) INCHIKEY: InChIKey=RMMXLENWKUUMAY-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C10H4F17NO4S RETENTIONTIME: 15.9 IONMODE: Negative Links: MassBank EA291961; PUBCHEM CID; INCHIKEY AYLOUUCBACYHAB-UHFFFAOYSA-N; CHEMSPIDER 8682412; Comment: PrecursorMz=555.9517, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 2 77.9654 964 555.9528 999 NAME: Perfluorooctane sulfonamidoacetic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 555.9517 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)NCC(O)=O INCHI: InChI=1S/C10H4F17NO4S/c11-3(12,5(15,16)7(19,20)9(23,24)25)4(13,14)6(17,18)8(21,22)10(26,27)33(31,32)28-1-2(29)30/h28H,1H2,(H,29,30) INCHIKEY: InChIKey=RMMXLENWKUUMAY-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C10H4F17NO4S RETENTIONTIME: 15.9 IONMODE: Negative Links: MassBank EA291962; PUBCHEM CID; INCHIKEY AYLOUUCBACYHAB-UHFFFAOYSA-N; CHEMSPIDER 8682412; Comment: PrecursorMz=555.9517, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 555.9523 999 NAME: N-methylperfluorooctane sulfonamidoacetic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 569.9673 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)N(C)CC(O)=O INCHI: InChI=1S/C11H6F17NO4S/c1-29(2-3(30)31)34(32,33)11(27,28)9(22,23)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)10(24,25)26/h2H2,1H3,(H,30,31) INCHIKEY: InChIKey=RMMXLENWKUUMAY-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C11H6F17NO4S RETENTIONTIME: 16.5 IONMODE: Negative Links: MassBank EA292051; PUBCHEM CID; INCHIKEY QNDHIRFIMVNHBN-UHFFFAOYSA-N; CHEMSPIDER 11316301; Comment: PrecursorMz=569.9673, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 5 168.9888 14 218.9854 56 418.9726 999 482.9345 669 511.9607 207 NAME: N-methylperfluorooctane sulfonamidoacetic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 569.9673 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)N(C)CC(O)=O INCHI: InChI=1S/C11H6F17NO4S/c1-29(2-3(30)31)34(32,33)11(27,28)9(22,23)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)10(24,25)26/h2H2,1H3,(H,30,31) INCHIKEY: InChIKey=RMMXLENWKUUMAY-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C11H6F17NO4S RETENTIONTIME: 16.5 IONMODE: Negative Links: MassBank EA292053; PUBCHEM CID; INCHIKEY QNDHIRFIMVNHBN-UHFFFAOYSA-N; CHEMSPIDER 11316301; Comment: PrecursorMz=569.9673, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 168.9892 655 218.9862 999 NAME: N-Ethylperfluorooctane sulfonamidoacetic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 583.983 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)N(CC(O)=O)CC INCHI: InChI=1S/C12H8F17NO4S/c1-2-30(3-4(31)32)35(33,34)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h2-3H2,1H3,(H,31,32) INCHIKEY: InChIKey=HPNSFSBZBAHARI-RUDMXATFSA-N COLLISIONENERGY: 35 FORMULA: C12H8F17NO4S RETENTIONTIME: 16.9 IONMODE: Negative Links: MassBank EA292151; CAS 1336-61-4; PUBCHEM CID; INCHIKEY CKRXVVGETMYFIO-UHFFFAOYSA-N; CHEMSPIDER 17128; Comment: PrecursorMz=583.983, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 6 168.9881 15 218.9855 104 268.9833 25 418.9727 999 482.9347 690 525.9766 471 NAME: N-Ethylperfluorooctane sulfonamidoacetic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 583.983 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)N(CC(O)=O)CC INCHI: InChI=1S/C12H8F17NO4S/c1-2-30(3-4(31)32)35(33,34)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h2-3H2,1H3,(H,31,32) INCHIKEY: InChIKey=HPNSFSBZBAHARI-RUDMXATFSA-N COLLISIONENERGY: 30 FORMULA: C12H8F17NO4S RETENTIONTIME: 16.9 IONMODE: Negative Links: MassBank EA292153; CAS 1336-61-4; PUBCHEM CID; INCHIKEY CKRXVVGETMYFIO-UHFFFAOYSA-N; CHEMSPIDER 17128; Comment: PrecursorMz=583.983, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 168.9896 967 218.9856 999 NAME: N-Ethylperfluorooctane sulfonamidoacetic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 583.983 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)N(CC(O)=O)CC INCHI: InChI=1S/C12H8F17NO4S/c1-2-30(3-4(31)32)35(33,34)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h2-3H2,1H3,(H,31,32) INCHIKEY: InChIKey=HPNSFSBZBAHARI-RUDMXATFSA-N COLLISIONENERGY: 15 FORMULA: C12H8F17NO4S RETENTIONTIME: 16.9 IONMODE: Negative Links: MassBank EA292158; CAS 1336-61-4; PUBCHEM CID; INCHIKEY CKRXVVGETMYFIO-UHFFFAOYSA-N; CHEMSPIDER 17128; Comment: PrecursorMz=583.983, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 525.9781 999 NAME: N-Ethylperfluorooctane sulfonamidoacetic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 583.983 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)N(CC(O)=O)CC INCHI: InChI=1S/C12H8F17NO4S/c1-2-30(3-4(31)32)35(33,34)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h2-3H2,1H3,(H,31,32) INCHIKEY: InChIKey=HPNSFSBZBAHARI-RUDMXATFSA-N COLLISIONENERGY: 30 FORMULA: C12H8F17NO4S RETENTIONTIME: 16.9 IONMODE: Negative Links: MassBank EA292159; CAS 1336-61-4; PUBCHEM CID; INCHIKEY CKRXVVGETMYFIO-UHFFFAOYSA-N; CHEMSPIDER 17128; Comment: PrecursorMz=583.983, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 3 168.9894 671 218.9856 999 268.9818 328 NAME: N-Ethylperfluorooctane sulfonamidoacetic acid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 583.983 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)N(CC(O)=O)CC INCHI: InChI=1S/C12H8F17NO4S/c1-2-30(3-4(31)32)35(33,34)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h2-3H2,1H3,(H,31,32) INCHIKEY: InChIKey=HPNSFSBZBAHARI-RUDMXATFSA-N COLLISIONENERGY: 45 FORMULA: C12H8F17NO4S RETENTIONTIME: 16.9 IONMODE: Negative Links: MassBank EA292160; CAS 1336-61-4; PUBCHEM CID; INCHIKEY CKRXVVGETMYFIO-UHFFFAOYSA-N; CHEMSPIDER 17128; Comment: PrecursorMz=583.983, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 1 168.989 999 NAME: Perfluorooctyl phosphate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 442.9723 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=HPNSFSBZBAHARI-RUDMXATFSA-N COLLISIONENERGY: 35 FORMULA: C8H6F13O4P RETENTIONTIME: 12 IONMODE: Negative Links: MassBank EA292451; INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N; CHEMSPIDER 28290256; Comment: PrecursorMz=442.9723, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 422.9653 999 442.9705 40 NAME: Perfluorooctyl phosphate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 442.9723 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=HPNSFSBZBAHARI-RUDMXATFSA-N COLLISIONENERGY: 15 FORMULA: C8H6F13O4P RETENTIONTIME: 12 IONMODE: Negative Links: MassBank EA292452; INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N; CHEMSPIDER 28290256; Comment: PrecursorMz=442.9723, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 96.9693 999 442.9737 209 NAME: Perfluorooctyl phosphate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 442.9723 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=HPNSFSBZBAHARI-RUDMXATFSA-N COLLISIONENERGY: 30 FORMULA: C8H6F13O4P RETENTIONTIME: 12 IONMODE: Negative Links: MassBank EA292453; INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N; CHEMSPIDER 28290256; Comment: PrecursorMz=442.9723, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 78.9591 165 96.9695 999 NAME: Perfluorooctyl phosphate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 442.9723 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=HPNSFSBZBAHARI-RUDMXATFSA-N COLLISIONENERGY: 45 FORMULA: C8H6F13O4P RETENTIONTIME: 12 IONMODE: Negative Links: MassBank EA292454; INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N; CHEMSPIDER 28290256; Comment: PrecursorMz=442.9723, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 78.9589 292 96.9694 999 NAME: Perfluorooctyl phosphate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 442.9723 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=HPNSFSBZBAHARI-RUDMXATFSA-N COLLISIONENERGY: 75 FORMULA: C8H6F13O4P RETENTIONTIME: 12 IONMODE: Negative Links: MassBank EA292456; INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N; CHEMSPIDER 28290256; Comment: PrecursorMz=442.9723, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 2 78.959 999 96.9696 820 NAME: Perfluorooctyl phosphate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 442.9723 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=HPNSFSBZBAHARI-RUDMXATFSA-N COLLISIONENERGY: 15 FORMULA: C8H6F13O4P RETENTIONTIME: 12 IONMODE: Negative Links: MassBank EA292458; INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N; CHEMSPIDER 28290256; Comment: PrecursorMz=442.9723, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 96.9696 999 205.0149 307 NAME: Perfluorooctyl phosphate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 442.9723 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=HPNSFSBZBAHARI-RUDMXATFSA-N COLLISIONENERGY: 30 FORMULA: C8H6F13O4P RETENTIONTIME: 12 IONMODE: Negative Links: MassBank EA292459; INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N; CHEMSPIDER 28290256; Comment: PrecursorMz=442.9723, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 78.959 227 96.9694 999 NAME: Perfluorooctyl phosphate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 442.9723 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=HPNSFSBZBAHARI-RUDMXATFSA-N COLLISIONENERGY: 45 FORMULA: C8H6F13O4P RETENTIONTIME: 12 IONMODE: Negative Links: MassBank EA292460; INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N; CHEMSPIDER 28290256; Comment: PrecursorMz=442.9723, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 3 78.9591 180 96.9695 999 205.0148 154 NAME: Perfluorooctyl phosphate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 442.9723 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=HPNSFSBZBAHARI-RUDMXATFSA-N COLLISIONENERGY: 60 FORMULA: C8H6F13O4P RETENTIONTIME: 12 IONMODE: Negative Links: MassBank EA292461; INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N; CHEMSPIDER 28290256; Comment: PrecursorMz=442.9723, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 2 78.959 672 96.9696 999 NAME: Perfluorooctyl phosphate; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 442.9723 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=LKJPYSCBVHEWIU-KRWDZBQOSA-N COLLISIONENERGY: 75 FORMULA: C8H6F13O4P RETENTIONTIME: 12 IONMODE: Negative Links: MassBank EA292462; INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N; CHEMSPIDER 28290256; Comment: PrecursorMz=442.9723, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 2 78.959 999 96.9695 619 NAME: Teflubenzuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 378.967 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=LKJPYSCBVHEWIU-KRWDZBQOSA-N COLLISIONENERGY: 30 FORMULA: C14H6Cl2F4N2O2 RETENTIONTIME: 16.1 IONMODE: Negative Links: MassBank EA293153; CAS 83121-18-0; CHEBI 39387; PUBCHEM CID; INCHIKEY CJDWRQLODFKPEL-UHFFFAOYSA-N; CHEMSPIDER 82833; Comment: PrecursorMz=378.967, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 218.0316 999 NAME: Teflubenzuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 378.967 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=LKJPYSCBVHEWIU-KRWDZBQOSA-N COLLISIONENERGY: 60 FORMULA: C14H6Cl2F4N2O2 RETENTIONTIME: 16.1 IONMODE: Negative Links: MassBank EA293155; CAS 83121-18-0; CHEBI 39387; PUBCHEM CID; INCHIKEY CJDWRQLODFKPEL-UHFFFAOYSA-N; CHEMSPIDER 82833; Comment: PrecursorMz=378.967, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 218.0317 999 NAME: Teflubenzuron; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 378.967 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=LKJPYSCBVHEWIU-KRWDZBQOSA-N COLLISIONENERGY: 75 FORMULA: C14H6Cl2F4N2O2 RETENTIONTIME: 16.1 IONMODE: Negative Links: MassBank EA293156; CAS 83121-18-0; CHEBI 39387; PUBCHEM CID; INCHIKEY CJDWRQLODFKPEL-UHFFFAOYSA-N; CHEMSPIDER 82833; Comment: PrecursorMz=378.967, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 218.0317 999 NAME: Clothianidin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 248.0014 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=LKJPYSCBVHEWIU-KRWDZBQOSA-N COLLISIONENERGY: 35 FORMULA: C6H8ClN5O2S RETENTIONTIME: 4.9 IONMODE: Negative Links: MassBank EA293351; CAS 210880-92-5; CHEBI 39178; PUBCHEM CID; INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N; CHEMSPIDER 184723; Comment: PrecursorMz=248.0014, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 8 57.9757 16 111.0026 618 122.0359 13 151.0086 203 165.0242 172 166.0322 999 168.024 154 212.025 445 NAME: Clothianidin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 248.0014 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=LKJPYSCBVHEWIU-KRWDZBQOSA-N COLLISIONENERGY: 15 FORMULA: C6H8ClN5O2S RETENTIONTIME: 4.9 IONMODE: Negative Links: MassBank EA293352; CAS 210880-92-5; CHEBI 39178; PUBCHEM CID; INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N; CHEMSPIDER 184723; Comment: PrecursorMz=248.0014, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 6 57.9757 255 111.002 56 165.0239 70 166.0316 137 212.0247 102 248.0009 999 NAME: Clothianidin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 248.0014 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=LKJPYSCBVHEWIU-KRWDZBQOSA-N COLLISIONENERGY: 30 FORMULA: C6H8ClN5O2S RETENTIONTIME: 4.9 IONMODE: Negative Links: MassBank EA293353; CAS 210880-92-5; CHEBI 39178; PUBCHEM CID; INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N; CHEMSPIDER 184723; Comment: PrecursorMz=248.0014, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 57.9757 999 165.0237 577 NAME: Clothianidin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 248.0014 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=LKJPYSCBVHEWIU-KRWDZBQOSA-N COLLISIONENERGY: 45 FORMULA: C6H8ClN5O2S RETENTIONTIME: 4.9 IONMODE: Negative Links: MassBank EA293354; CAS 210880-92-5; CHEBI 39178; PUBCHEM CID; INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N; CHEMSPIDER 184723; Comment: PrecursorMz=248.0014, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 3 57.9758 999 165.0239 757 248.0016 553 NAME: Clothianidin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 248.0014 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=LKJPYSCBVHEWIU-KRWDZBQOSA-N COLLISIONENERGY: 60 FORMULA: C6H8ClN5O2S RETENTIONTIME: 4.9 IONMODE: Negative Links: MassBank EA293355; CAS 210880-92-5; CHEBI 39178; PUBCHEM CID; INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N; CHEMSPIDER 184723; Comment: PrecursorMz=248.0014, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 3 57.9756 999 150.0008 599 165.0248 427 NAME: Clothianidin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 248.0014 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=LKJPYSCBVHEWIU-KRWDZBQOSA-N COLLISIONENERGY: 75 FORMULA: C6H8ClN5O2S RETENTIONTIME: 4.9 IONMODE: Negative Links: MassBank EA293356; CAS 210880-92-5; CHEBI 39178; PUBCHEM CID; INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N; CHEMSPIDER 184723; Comment: PrecursorMz=248.0014, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 57.9757 999 NAME: Clothianidin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 248.0014 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=LKJPYSCBVHEWIU-KRWDZBQOSA-N COLLISIONENERGY: 90 FORMULA: C6H8ClN5O2S RETENTIONTIME: 4.9 IONMODE: Negative Links: MassBank EA293357; CAS 210880-92-5; CHEBI 39178; PUBCHEM CID; INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N; CHEMSPIDER 184723; Comment: PrecursorMz=248.0014, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 57.9757 999 NAME: Clothianidin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 248.0014 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=LKJPYSCBVHEWIU-KRWDZBQOSA-N COLLISIONENERGY: 15 FORMULA: C6H8ClN5O2S RETENTIONTIME: 4.9 IONMODE: Negative Links: MassBank EA293358; CAS 210880-92-5; CHEBI 39178; PUBCHEM CID; INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N; CHEMSPIDER 184723; Comment: PrecursorMz=248.0014, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 7 57.9757 242 111.0023 53 165.0244 65 166.0319 128 195.9457 58 212.0242 113 248.0014 999 NAME: Clothianidin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 248.0014 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=LKJPYSCBVHEWIU-KRWDZBQOSA-N COLLISIONENERGY: 30 FORMULA: C6H8ClN5O2S RETENTIONTIME: 4.9 IONMODE: Negative Links: MassBank EA293359; CAS 210880-92-5; CHEBI 39178; PUBCHEM CID; INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N; CHEMSPIDER 184723; Comment: PrecursorMz=248.0014, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 3 57.9757 999 111.0023 196 165.0239 632 NAME: Clothianidin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 248.0014 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=LKJPYSCBVHEWIU-KRWDZBQOSA-N COLLISIONENERGY: 45 FORMULA: C6H8ClN5O2S RETENTIONTIME: 4.9 IONMODE: Negative Links: MassBank EA293360; CAS 210880-92-5; CHEBI 39178; PUBCHEM CID; INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N; CHEMSPIDER 184723; Comment: PrecursorMz=248.0014, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 6 57.9757 999 122.0361 162 150.0006 395 165.0243 812 166.0321 216 195.9466 192 NAME: Clothianidin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 248.0014 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=XUKUURHRXDUEBC-KAYWLYCHSA-N COLLISIONENERGY: 60 FORMULA: C6H8ClN5O2S RETENTIONTIME: 4.9 IONMODE: Negative Links: MassBank EA293361; CAS 210880-92-5; CHEBI 39178; PUBCHEM CID; INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N; CHEMSPIDER 184723; Comment: PrecursorMz=248.0014, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 4 57.9757 999 150.0004 500 165.024 380 195.9461 512 NAME: Clothianidin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 248.0014 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=XUKUURHRXDUEBC-KAYWLYCHSA-N COLLISIONENERGY: 75 FORMULA: C6H8ClN5O2S RETENTIONTIME: 4.9 IONMODE: Negative Links: MassBank EA293362; CAS 210880-92-5; CHEBI 39178; PUBCHEM CID; INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N; CHEMSPIDER 184723; Comment: PrecursorMz=248.0014, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 2 57.9757 999 195.9459 548 NAME: Clothianidin; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 248.0014 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=XUKUURHRXDUEBC-KAYWLYCHSA-N COLLISIONENERGY: 90 FORMULA: C6H8ClN5O2S RETENTIONTIME: 4.9 IONMODE: Negative Links: MassBank EA293363; CAS 210880-92-5; CHEBI 39178; PUBCHEM CID; INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N; CHEMSPIDER 184723; Comment: PrecursorMz=248.0014, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 1 57.9757 999 NAME: Methoxyfenozide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 367.2027 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=XUKUURHRXDUEBC-KAYWLYCHSA-N COLLISIONENERGY: 35 FORMULA: C22H28N2O3 RETENTIONTIME: 11 IONMODE: Negative Links: MassBank EA293551; CAS 161050-58-4; CHEBI 38449; PUBCHEM CID; INCHIKEY QCAWEPFNJXQPAN-UHFFFAOYSA-N; CHEMSPIDER 94755; Comment: PrecursorMz=367.2027, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 4 105.0711 13 149.0611 999 165.0558 54 204.1396 25 NAME: Methoxyfenozide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 367.2027 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=XUKUURHRXDUEBC-KAYWLYCHSA-N COLLISIONENERGY: 15 FORMULA: C22H28N2O3 RETENTIONTIME: 11 IONMODE: Negative Links: MassBank EA293552; CAS 161050-58-4; CHEBI 38449; PUBCHEM CID; INCHIKEY QCAWEPFNJXQPAN-UHFFFAOYSA-N; CHEMSPIDER 94755; Comment: PrecursorMz=367.2027, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 367.2012 999 NAME: Methoxyfenozide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 367.2027 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=XUKUURHRXDUEBC-KAYWLYCHSA-N COLLISIONENERGY: 30 FORMULA: C22H28N2O3 RETENTIONTIME: 11 IONMODE: Negative Links: MassBank EA293553; CAS 161050-58-4; CHEBI 38449; PUBCHEM CID; INCHIKEY QCAWEPFNJXQPAN-UHFFFAOYSA-N; CHEMSPIDER 94755; Comment: PrecursorMz=367.2027, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 149.0607 999 204.139 66 NAME: Methoxyfenozide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 367.2027 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=XUKUURHRXDUEBC-KAYWLYCHSA-N COLLISIONENERGY: 45 FORMULA: C22H28N2O3 RETENTIONTIME: 11 IONMODE: Negative Links: MassBank EA293554; CAS 161050-58-4; CHEBI 38449; PUBCHEM CID; INCHIKEY QCAWEPFNJXQPAN-UHFFFAOYSA-N; CHEMSPIDER 94755; Comment: PrecursorMz=367.2027, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 1 149.061 999 NAME: Methoxyfenozide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 367.2027 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=XUKUURHRXDUEBC-KAYWLYCHSA-N COLLISIONENERGY: 60 FORMULA: C22H28N2O3 RETENTIONTIME: 11 IONMODE: Negative Links: MassBank EA293555; CAS 161050-58-4; CHEBI 38449; PUBCHEM CID; INCHIKEY QCAWEPFNJXQPAN-UHFFFAOYSA-N; CHEMSPIDER 94755; Comment: PrecursorMz=367.2027, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 149.0609 999 NAME: Methoxyfenozide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 367.2027 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=XUKUURHRXDUEBC-KAYWLYCHSA-N COLLISIONENERGY: 15 FORMULA: C22H28N2O3 RETENTIONTIME: 11 IONMODE: Negative Links: MassBank EA293558; CAS 161050-58-4; CHEBI 38449; PUBCHEM CID; INCHIKEY QCAWEPFNJXQPAN-UHFFFAOYSA-N; CHEMSPIDER 94755; Comment: PrecursorMz=367.2027, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 149.061 57 367.2021 999 NAME: Methoxyfenozide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 367.2027 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=XUKUURHRXDUEBC-KAYWLYCHSA-N COLLISIONENERGY: 30 FORMULA: C22H28N2O3 RETENTIONTIME: 11 IONMODE: Negative Links: MassBank EA293559; CAS 161050-58-4; CHEBI 38449; PUBCHEM CID; INCHIKEY QCAWEPFNJXQPAN-UHFFFAOYSA-N; CHEMSPIDER 94755; Comment: PrecursorMz=367.2027, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 4 105.0713 29 149.0608 999 165.0559 22 367.2015 103 NAME: Methoxyfenozide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 367.2027 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=XUKUURHRXDUEBC-KAYWLYCHSA-N COLLISIONENERGY: 45 FORMULA: C22H28N2O3 RETENTIONTIME: 11 IONMODE: Negative Links: MassBank EA293560; CAS 161050-58-4; CHEBI 38449; PUBCHEM CID; INCHIKEY QCAWEPFNJXQPAN-UHFFFAOYSA-N; CHEMSPIDER 94755; Comment: PrecursorMz=367.2027, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 149.061 999 367.2018 58 NAME: Methoxyfenozide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 367.2027 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=XUKUURHRXDUEBC-KAYWLYCHSA-N COLLISIONENERGY: 60 FORMULA: C22H28N2O3 RETENTIONTIME: 11 IONMODE: Negative Links: MassBank EA293561; CAS 161050-58-4; CHEBI 38449; PUBCHEM CID; INCHIKEY QCAWEPFNJXQPAN-UHFFFAOYSA-N; CHEMSPIDER 94755; Comment: PrecursorMz=367.2027, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 2 149.0608 999 367.2127 177 NAME: Boscalid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 341.0254 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=XUKUURHRXDUEBC-KAYWLYCHSA-N COLLISIONENERGY: 15 FORMULA: C18H12Cl2N2O RETENTIONTIME: 10.5 IONMODE: Negative Links: MassBank EA293852; CAS 188425-85-6; PUBCHEM CID; INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N; CHEMSPIDER 184713; Comment: PrecursorMz=341.0254, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 341.0249 999 NAME: Boscalid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 341.0254 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=XUKUURHRXDUEBC-KAYWLYCHSA-N COLLISIONENERGY: 15 FORMULA: C18H12Cl2N2O RETENTIONTIME: 10.5 IONMODE: Negative Links: MassBank EA293858; CAS 188425-85-6; PUBCHEM CID; INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N; CHEMSPIDER 184713; Comment: PrecursorMz=341.0254, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 204.0201 63 341.0244 999 NAME: Imazamox; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 304.1303 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=HCAJEUSONLESMK-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C15H19N3O4 RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA293951; CAS 114311-32-9; PUBCHEM CID; INCHIKEY NUPJIGQFXCQJBK-UHFFFAOYSA-N; CHEMSPIDER 77711; Comment: PrecursorMz=304.1303, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 217.0867 8 260.1409 999 NAME: Imazamox; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 304.1303 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=HCAJEUSONLESMK-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C15H19N3O4 RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA293952; CAS 114311-32-9; PUBCHEM CID; INCHIKEY NUPJIGQFXCQJBK-UHFFFAOYSA-N; CHEMSPIDER 77711; Comment: PrecursorMz=304.1303, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 260.1407 999 304.1309 526 NAME: Imazamox; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 304.1303 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=HCAJEUSONLESMK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C15H19N3O4 RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA293953; CAS 114311-32-9; PUBCHEM CID; INCHIKEY NUPJIGQFXCQJBK-UHFFFAOYSA-N; CHEMSPIDER 77711; Comment: PrecursorMz=304.1303, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 3 217.0861 420 260.1408 999 304.1298 59 NAME: Imazamox; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 304.1303 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=HCAJEUSONLESMK-UHFFFAOYSA-N COLLISIONENERGY: 45 FORMULA: C15H19N3O4 RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA293954; CAS 114311-32-9; PUBCHEM CID; INCHIKEY NUPJIGQFXCQJBK-UHFFFAOYSA-N; CHEMSPIDER 77711; Comment: PrecursorMz=304.1303, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 3 186.0666 156 217.0861 999 260.1377 118 NAME: Imazamox; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 304.1303 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=HCAJEUSONLESMK-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C15H19N3O4 RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA293955; CAS 114311-32-9; PUBCHEM CID; INCHIKEY NUPJIGQFXCQJBK-UHFFFAOYSA-N; CHEMSPIDER 77711; Comment: PrecursorMz=304.1303, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 3 186.0675 999 217.0856 454 260.1293 66 NAME: Imazamox; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 304.1303 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=HCAJEUSONLESMK-UHFFFAOYSA-N COLLISIONENERGY: 75 FORMULA: C15H19N3O4 RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA293956; CAS 114311-32-9; PUBCHEM CID; INCHIKEY NUPJIGQFXCQJBK-UHFFFAOYSA-N; CHEMSPIDER 77711; Comment: PrecursorMz=304.1303, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 2 117.0457 81 186.0673 999 NAME: Imazamox; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 304.1303 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=HCAJEUSONLESMK-UHFFFAOYSA-N COLLISIONENERGY: 90 FORMULA: C15H19N3O4 RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA293957; CAS 114311-32-9; PUBCHEM CID; INCHIKEY NUPJIGQFXCQJBK-UHFFFAOYSA-N; CHEMSPIDER 77711; Comment: PrecursorMz=304.1303, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 3 117.046 661 186.0675 999 304.1315 100 NAME: Imazamox; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 304.1303 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=HCAJEUSONLESMK-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C15H19N3O4 RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA293958; CAS 114311-32-9; PUBCHEM CID; INCHIKEY NUPJIGQFXCQJBK-UHFFFAOYSA-N; CHEMSPIDER 77711; Comment: PrecursorMz=304.1303, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 260.14 999 304.1302 752 NAME: Imazamox; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 304.1303 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=HCAJEUSONLESMK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C15H19N3O4 RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA293959; CAS 114311-32-9; PUBCHEM CID; INCHIKEY NUPJIGQFXCQJBK-UHFFFAOYSA-N; CHEMSPIDER 77711; Comment: PrecursorMz=304.1303, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 217.0856 434 260.1403 999 NAME: Imazamox; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 304.1303 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=ITVGXXMINPYUHD-CUVHLRMHSA-N COLLISIONENERGY: 45 FORMULA: C15H19N3O4 RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA293960; CAS 114311-32-9; PUBCHEM CID; INCHIKEY NUPJIGQFXCQJBK-UHFFFAOYSA-N; CHEMSPIDER 77711; Comment: PrecursorMz=304.1303, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 186.0677 211 217.0859 999 NAME: Imazamox; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 304.1303 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=ITVGXXMINPYUHD-CUVHLRMHSA-N COLLISIONENERGY: 60 FORMULA: C15H19N3O4 RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA293961; CAS 114311-32-9; PUBCHEM CID; INCHIKEY NUPJIGQFXCQJBK-UHFFFAOYSA-N; CHEMSPIDER 77711; Comment: PrecursorMz=304.1303, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 2 186.0673 999 217.086 413 NAME: Imazamox; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 304.1303 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=ITVGXXMINPYUHD-CUVHLRMHSA-N COLLISIONENERGY: 75 FORMULA: C15H19N3O4 RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA293962; CAS 114311-32-9; PUBCHEM CID; INCHIKEY NUPJIGQFXCQJBK-UHFFFAOYSA-N; CHEMSPIDER 77711; Comment: PrecursorMz=304.1303, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 3 117.0458 54 186.0674 999 260.129 45 NAME: Imazamox; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 304.1303 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=ITVGXXMINPYUHD-CUVHLRMHSA-N COLLISIONENERGY: 90 FORMULA: C15H19N3O4 RETENTIONTIME: 5.7 IONMODE: Negative Links: MassBank EA293963; CAS 114311-32-9; PUBCHEM CID; INCHIKEY NUPJIGQFXCQJBK-UHFFFAOYSA-N; CHEMSPIDER 77711; Comment: PrecursorMz=304.1303, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal) Num Peaks: 2 117.0459 672 186.0672 999 NAME: Flonicamid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 228.039 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=ITVGXXMINPYUHD-CUVHLRMHSA-N COLLISIONENERGY: 15 FORMULA: C9H6F3N3O RETENTIONTIME: 3.8 IONMODE: Negative Links: MassBank EA294352; CAS 158062-67-0; CHEBI 39291; PUBCHEM CID; INCHIKEY RLQJEEJISHYWON-UHFFFAOYSA-N; CHEMSPIDER 8010234; Comment: PrecursorMz=228.039, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 228.0395 999 NAME: Flonicamid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 228.039 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=ITVGXXMINPYUHD-CUVHLRMHSA-N COLLISIONENERGY: 45 FORMULA: C9H6F3N3O RETENTIONTIME: 3.8 IONMODE: Negative Links: MassBank EA294354; CAS 158062-67-0; CHEBI 39291; PUBCHEM CID; INCHIKEY RLQJEEJISHYWON-UHFFFAOYSA-N; CHEMSPIDER 8010234; Comment: PrecursorMz=228.039, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 146.0226 557 228.0506 999 NAME: Flonicamid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 228.039 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=ITVGXXMINPYUHD-CUVHLRMHSA-N COLLISIONENERGY: 15 FORMULA: C9H6F3N3O RETENTIONTIME: 3.8 IONMODE: Negative Links: MassBank EA294358; CAS 158062-67-0; CHEBI 39291; PUBCHEM CID; INCHIKEY RLQJEEJISHYWON-UHFFFAOYSA-N; CHEMSPIDER 8010234; Comment: PrecursorMz=228.039, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 228.039 999 NAME: Flonicamid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 228.039 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=ITVGXXMINPYUHD-CUVHLRMHSA-N COLLISIONENERGY: 30 FORMULA: C9H6F3N3O RETENTIONTIME: 3.8 IONMODE: Negative Links: MassBank EA294359; CAS 158062-67-0; CHEBI 39291; PUBCHEM CID; INCHIKEY RLQJEEJISHYWON-UHFFFAOYSA-N; CHEMSPIDER 8010234; Comment: PrecursorMz=228.039, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 228.0393 999 NAME: Flonicamid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 228.039 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=ITVGXXMINPYUHD-CUVHLRMHSA-N COLLISIONENERGY: 60 FORMULA: C9H6F3N3O RETENTIONTIME: 3.8 IONMODE: Negative Links: MassBank EA294361; CAS 158062-67-0; CHEBI 39291; PUBCHEM CID; INCHIKEY RLQJEEJISHYWON-UHFFFAOYSA-N; CHEMSPIDER 8010234; Comment: PrecursorMz=228.039, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 2 146.0224 933 228.0509 999 NAME: Tebufenozide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 351.2078 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=HLIAVLHNDJUHFG-HOTGVXAUSA-N COLLISIONENERGY: 35 FORMULA: C22H28N2O2 RETENTIONTIME: 12.5 IONMODE: Negative Links: MassBank EA295251; CAS 112410-23-8; PUBCHEM CID; INCHIKEY QYPNKSZPJQQLRK-UHFFFAOYSA-N; CHEMSPIDER 82870; Comment: PrecursorMz=351.2078, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 2 105.0708 16 149.0608 999 NAME: Tebufenozide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 351.2078 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=HLIAVLHNDJUHFG-HOTGVXAUSA-N COLLISIONENERGY: 15 FORMULA: C22H28N2O2 RETENTIONTIME: 12.5 IONMODE: Negative Links: MassBank EA295252; CAS 112410-23-8; PUBCHEM CID; INCHIKEY QYPNKSZPJQQLRK-UHFFFAOYSA-N; CHEMSPIDER 82870; Comment: PrecursorMz=351.2078, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 149.0606 72 351.2077 999 NAME: Tebufenozide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 351.2078 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=HLIAVLHNDJUHFG-HOTGVXAUSA-N COLLISIONENERGY: 30 FORMULA: C22H28N2O2 RETENTIONTIME: 12.5 IONMODE: Negative Links: MassBank EA295253; CAS 112410-23-8; PUBCHEM CID; INCHIKEY QYPNKSZPJQQLRK-UHFFFAOYSA-N; CHEMSPIDER 82870; Comment: PrecursorMz=351.2078, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 149.0604 999 351.2085 177 NAME: Tebufenozide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 351.2078 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=HLIAVLHNDJUHFG-HOTGVXAUSA-N COLLISIONENERGY: 45 FORMULA: C22H28N2O2 RETENTIONTIME: 12.5 IONMODE: Negative Links: MassBank EA295254; CAS 112410-23-8; PUBCHEM CID; INCHIKEY QYPNKSZPJQQLRK-UHFFFAOYSA-N; CHEMSPIDER 82870; Comment: PrecursorMz=351.2078, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 1 149.0607 999 NAME: Tebufenozide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 351.2078 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=HLIAVLHNDJUHFG-HOTGVXAUSA-N COLLISIONENERGY: 60 FORMULA: C22H28N2O2 RETENTIONTIME: 12.5 IONMODE: Negative Links: MassBank EA295255; CAS 112410-23-8; PUBCHEM CID; INCHIKEY QYPNKSZPJQQLRK-UHFFFAOYSA-N; CHEMSPIDER 82870; Comment: PrecursorMz=351.2078, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 1 149.0602 999 NAME: Tebufenozide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 351.2078 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=HLIAVLHNDJUHFG-HOTGVXAUSA-N COLLISIONENERGY: 75 FORMULA: C22H28N2O2 RETENTIONTIME: 12.5 IONMODE: Negative Links: MassBank EA295256; CAS 112410-23-8; PUBCHEM CID; INCHIKEY QYPNKSZPJQQLRK-UHFFFAOYSA-N; CHEMSPIDER 82870; Comment: PrecursorMz=351.2078, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal) Num Peaks: 1 149.0604 999 NAME: Tebufenozide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 351.2078 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=HLIAVLHNDJUHFG-HOTGVXAUSA-N COLLISIONENERGY: 15 FORMULA: C22H28N2O2 RETENTIONTIME: 12.5 IONMODE: Negative Links: MassBank EA295258; CAS 112410-23-8; PUBCHEM CID; INCHIKEY QYPNKSZPJQQLRK-UHFFFAOYSA-N; CHEMSPIDER 82870; Comment: PrecursorMz=351.2078, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 2 149.0602 46 351.2068 999 NAME: Tebufenozide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 351.2078 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=HLIAVLHNDJUHFG-HOTGVXAUSA-N COLLISIONENERGY: 30 FORMULA: C22H28N2O2 RETENTIONTIME: 12.5 IONMODE: Negative Links: MassBank EA295259; CAS 112410-23-8; PUBCHEM CID; INCHIKEY QYPNKSZPJQQLRK-UHFFFAOYSA-N; CHEMSPIDER 82870; Comment: PrecursorMz=351.2078, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 149.0606 999 NAME: Tebufenozide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 351.2078 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=HLIAVLHNDJUHFG-HOTGVXAUSA-N COLLISIONENERGY: 45 FORMULA: C22H28N2O2 RETENTIONTIME: 12.5 IONMODE: Negative Links: MassBank EA295260; CAS 112410-23-8; PUBCHEM CID; INCHIKEY QYPNKSZPJQQLRK-UHFFFAOYSA-N; CHEMSPIDER 82870; Comment: PrecursorMz=351.2078, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal) Num Peaks: 2 105.0712 39 149.0605 999 NAME: Tebufenozide; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 351.2078 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=HLIAVLHNDJUHFG-HOTGVXAUSA-N COLLISIONENERGY: 60 FORMULA: C22H28N2O2 RETENTIONTIME: 12.5 IONMODE: Negative Links: MassBank EA295261; CAS 112410-23-8; PUBCHEM CID; INCHIKEY QYPNKSZPJQQLRK-UHFFFAOYSA-N; CHEMSPIDER 82870; Comment: PrecursorMz=351.2078, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal) Num Peaks: 2 105.0707 118 149.0602 999 NAME: Acetamiprid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 221.0599 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=HLIAVLHNDJUHFG-HOTGVXAUSA-N COLLISIONENERGY: 35 FORMULA: C10H11ClN4 RETENTIONTIME: 5.3 IONMODE: Negative Links: MassBank EA298651; CAS 160430-64-8; PUBCHEM CID; INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N; CHEMSPIDER 184719; Comment: PrecursorMz=221.0599, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 140.0271 999 NAME: Acetamiprid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 221.0599 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=HLIAVLHNDJUHFG-HOTGVXAUSA-N COLLISIONENERGY: 15 FORMULA: C10H11ClN4 RETENTIONTIME: 5.3 IONMODE: Negative Links: MassBank EA298652; CAS 160430-64-8; PUBCHEM CID; INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N; CHEMSPIDER 184719; Comment: PrecursorMz=221.0599, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 221.0595 999 NAME: Acetamiprid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 221.0599 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=HLIAVLHNDJUHFG-HOTGVXAUSA-N COLLISIONENERGY: 30 FORMULA: C10H11ClN4 RETENTIONTIME: 5.3 IONMODE: Negative Links: MassBank EA298653; CAS 160430-64-8; PUBCHEM CID; INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N; CHEMSPIDER 184719; Comment: PrecursorMz=221.0599, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 2 140.0278 648 221.0604 999 NAME: Acetamiprid; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 221.0599 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=HLIAVLHNDJUHFG-HOTGVXAUSA-N COLLISIONENERGY: 15 FORMULA: C10H11ClN4 RETENTIONTIME: 5.3 IONMODE: Negative Links: MassBank EA298658; CAS 160430-64-8; PUBCHEM CID; INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N; CHEMSPIDER 184719; Comment: PrecursorMz=221.0599, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal) Num Peaks: 1 221.0596 999 NAME: Triclocarban; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 312.9708 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ZPUCINDJVBIVPJ-LJISPDSOSA-N COLLISIONENERGY: 35 FORMULA: C13H9Cl3N2O RETENTIONTIME: 14.7 IONMODE: Negative Links: MassBank EA298851; CAS 101-20-2; KEGG D06223; PUBCHEM CID; INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N; CHEMSPIDER 7266; Comment: PrecursorMz=312.9708, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal) Num Peaks: 1 159.9724 999 NAME: Triclocarban; LC-ESI-ITFT; MS2; CE PRECURSORMZ: 312.9708 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-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=ZPUCINDJVBIVPJ-LJISPDSOSA-N COLLISIONENERGY: 30 FORMULA: C13H9Cl3N2O RETENTIONTIME: 14.7 IONMODE: Negative Links: MassBank EA298859; CAS 101-20-2; KEGG D06223; PUBCHEM CID; INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N; CHEMSPIDER 7266; Comment: PrecursorMz=312.9708, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal) Num Peaks: 1 159.9724 999 NAME: Flufenamic acid; LC-ESI-QFT; MS2; 15; R=35000; [M-H]- PRECURSORMZ: 280.0591 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=ZPUCINDJVBIVPJ-LJISPDSOSA-N COLLISIONENERGY: 15 FORMULA: C14H10F3NO2 RETENTIONTIME: 14.5 IONMODE: Negative Links: MassBank EQ302151; CAS 530-78-9; CHEBI 42638; KEGG C13038; PUBCHEM CID; INCHIKEY LPEPZBJOKDYZAD-UHFFFAOYSA-N; CHEMSPIDER 3254; Comment: PrecursorMz=280.0591, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QFT, CE=15 (nominal) Num Peaks: 9 176.0504 4 196.0568 2 211.0437 1 215.0554 2 216.063 36 234.0536 9 236.0693 721 248.0527 3 280.0591 999 NAME: Flufenamic acid; LC-ESI-QFT; MS2; 30; R=35000; [M-H]- PRECURSORMZ: 280.0591 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=ZPUCINDJVBIVPJ-LJISPDSOSA-N COLLISIONENERGY: 30 FORMULA: C14H10F3NO2 RETENTIONTIME: 14.5 IONMODE: Negative Links: MassBank EQ302152; CAS 530-78-9; CHEBI 42638; KEGG C13038; PUBCHEM CID; INCHIKEY LPEPZBJOKDYZAD-UHFFFAOYSA-N; CHEMSPIDER 3254; Comment: PrecursorMz=280.0591, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QFT, CE=30 (nominal) Num Peaks: 13 68.9958 1 166.0663 1 176.0505 15 196.0569 9 199.0441 1 207.0328 1 215.0553 7 216.0631 55 227.0392 3 234.0538 19 236.0693 999 248.0529 5 280.0591 105 NAME: Flufenamic acid; LC-ESI-QFT; MS2; 45; R=35000; [M-H]- PRECURSORMZ: 280.0591 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=ZPUCINDJVBIVPJ-LJISPDSOSA-N COLLISIONENERGY: 45 FORMULA: C14H10F3NO2 RETENTIONTIME: 14.5 IONMODE: Negative Links: MassBank EQ302153; CAS 530-78-9; CHEBI 42638; KEGG C13038; PUBCHEM CID; INCHIKEY LPEPZBJOKDYZAD-UHFFFAOYSA-N; CHEMSPIDER 3254; Comment: PrecursorMz=280.0591, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QFT, CE=45 (nominal) Num Peaks: 19 62.9888 4 68.9957 6 160.038 6 166.0662 12 176.0505 171 179.0376 7 181.0535 11 194.041 1 196.0568 55 199.044 16 200.0519 4 207.0326 10 215.0553 64 216.063 91 227.0389 31 234.0538 133 236.0693 999 248.0527 4 280.0596 2 NAME: Flufenamic acid; LC-ESI-QFT; MS2; 60; R=35000; [M-H]- PRECURSORMZ: 280.0591 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=ZPUCINDJVBIVPJ-LJISPDSOSA-N COLLISIONENERGY: 60 FORMULA: C14H10F3NO2 RETENTIONTIME: 14.5 IONMODE: Negative Links: MassBank EQ302154; CAS 530-78-9; CHEBI 42638; KEGG C13038; PUBCHEM CID; INCHIKEY LPEPZBJOKDYZAD-UHFFFAOYSA-N; CHEMSPIDER 3254; Comment: PrecursorMz=280.0591, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QFT, CE=60 (nominal) Num Peaks: 28 62.9888 13 68.9958 19 73.0084 1 92.0507 6 160.038 37 166.0662 47 168.0453 1 174.0352 1 176.0506 659 179.0377 24 181.0535 46 183.0327 1 183.0488 4 194.0412 13 194.0614 4 196.0568 120 199.044 55 200.0519 12 207.0326 37 214.0474 8 214.0678 5 215.0553 211 216.0631 133 217.0544 3 227.0389 115 234.0538 418 236.0693 999 248.0531 4 NAME: Flufenamic acid; LC-ESI-QFT; MS2; 75; R=35000; [M-H]- PRECURSORMZ: 280.0591 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=ZPUCINDJVBIVPJ-LJISPDSOSA-N COLLISIONENERGY: 75 FORMULA: C14H10F3NO2 RETENTIONTIME: 14.5 IONMODE: Negative Links: MassBank EQ302155; CAS 530-78-9; CHEBI 42638; KEGG C13038; PUBCHEM CID; INCHIKEY LPEPZBJOKDYZAD-UHFFFAOYSA-N; CHEMSPIDER 3254; Comment: PrecursorMz=280.0591, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QFT, CE=75 (nominal) Num Peaks: 35 62.9888 20 68.9958 28 73.0084 13 90.0352 1 92.0506 35 102.035 1 119.018 1 120.0255 4 133.0271 1 140.0315 1 152.0499 1 160.038 152 166.0662 82 168.0457 1 171.0492 2 174.035 9 176.0505 999 179.0376 35 181.0535 53 183.0491 6 194.0412 92 194.061 7 195.0494 3 196.0569 69 199.044 61 200.0518 17 207.0326 41 214.0475 31 214.0671 4 215.0553 226 216.0631 58 217.0543 5 227.0389 128 234.0537 533 236.0693 230 NAME: Flufenamic acid; LC-ESI-QFT; MS2; 90; R=35000; [M-H]- PRECURSORMZ: 280.0591 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=ZPUCINDJVBIVPJ-LJISPDSOSA-N COLLISIONENERGY: 90 FORMULA: C14H10F3NO2 RETENTIONTIME: 14.5 IONMODE: Negative Links: MassBank EQ302156; CAS 530-78-9; CHEBI 42638; KEGG C13038; PUBCHEM CID; INCHIKEY LPEPZBJOKDYZAD-UHFFFAOYSA-N; CHEMSPIDER 3254; Comment: PrecursorMz=280.0591, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QFT, CE=90 (nominal) Num Peaks: 35 62.9888 15 68.9958 39 73.0084 36 74.0037 7 90.035 2 92.0506 121 102.035 6 119.0177 1 120.0256 42 133.0271 6 140.032 10 152.0506 1 160.038 367 166.0663 98 168.0454 2 174.0349 70 176.0505 999 179.0377 24 181.0534 28 183.0325 1 183.0493 2 194.0411 301 195.0488 5 196.0569 30 199.0441 41 200.0522 11 207.0326 31 214.0475 49 215.0553 133 216.063 17 217.0541 1 226.0318 2 227.0389 94 234.0537 404 236.0692 40 NAME: 4-Chlorophenol; LC-ESI-QFT; MS2; 15; R=35000; [M-H]- PRECURSORMZ: 126.9956 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=ZPUCINDJVBIVPJ-LJISPDSOSA-N COLLISIONENERGY: 15 FORMULA: C6H5ClO RETENTIONTIME: 7.3 IONMODE: Negative Links: MassBank EQ306651; CAS 106-48-9; CHEBI 28078; KEGG C02124; PUBCHEM CID; INCHIKEY WXNZTHHGJRFXKQ-UHFFFAOYSA-N; CHEMSPIDER 13875219; Comment: PrecursorMz=126.9956, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QFT, CE=15 (nominal) Num Peaks: 2 91.0189 13 126.9956 999 NAME: 4-Chlorophenol; LC-ESI-QFT; MS2; 30; R=35000; [M-H]- PRECURSORMZ: 126.9956 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=ZPUCINDJVBIVPJ-LJISPDSOSA-N COLLISIONENERGY: 30 FORMULA: C6H5ClO RETENTIONTIME: 7.3 IONMODE: Negative Links: MassBank EQ306652; CAS 106-48-9; CHEBI 28078; KEGG C02124; PUBCHEM CID; INCHIKEY WXNZTHHGJRFXKQ-UHFFFAOYSA-N; CHEMSPIDER 13875219; Comment: PrecursorMz=126.9956, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QFT, CE=30 (nominal) Num Peaks: 2 91.0189 14 126.9956 999 NAME: 4-Chlorophenol; LC-ESI-QFT; MS2; 45; R=35000; [M-H]- PRECURSORMZ: 126.9956 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=ZPUCINDJVBIVPJ-LJISPDSOSA-N COLLISIONENERGY: 45 FORMULA: C6H5ClO RETENTIONTIME: 7.3 IONMODE: Negative Links: MassBank EQ306653; CAS 106-48-9; CHEBI 28078; KEGG C02124; PUBCHEM CID; INCHIKEY WXNZTHHGJRFXKQ-UHFFFAOYSA-N; CHEMSPIDER 13875219; Comment: PrecursorMz=126.9956, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QFT, CE=45 (nominal) Num Peaks: 2 91.0189 21 126.9956 999 NAME: 4-Chlorophenol; LC-ESI-QFT; MS2; 60; R=35000; [M-H]- PRECURSORMZ: 126.9956 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=ZPUCINDJVBIVPJ-LJISPDSOSA-N COLLISIONENERGY: 60 FORMULA: C6H5ClO RETENTIONTIME: 7.3 IONMODE: Negative Links: MassBank EQ306654; CAS 106-48-9; CHEBI 28078; KEGG C02124; PUBCHEM CID; INCHIKEY WXNZTHHGJRFXKQ-UHFFFAOYSA-N; CHEMSPIDER 13875219; Comment: PrecursorMz=126.9956, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QFT, CE=60 (nominal) Num Peaks: 2 91.0189 46 126.9956 999 NAME: 4-Chlorophenol; LC-ESI-QFT; MS2; 75; R=35000; [M-H]- PRECURSORMZ: 126.9956 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=ZPUCINDJVBIVPJ-LJISPDSOSA-N COLLISIONENERGY: 75 FORMULA: C6H5ClO RETENTIONTIME: 7.3 IONMODE: Negative Links: MassBank EQ306655; CAS 106-48-9; CHEBI 28078; KEGG C02124; PUBCHEM CID; INCHIKEY WXNZTHHGJRFXKQ-UHFFFAOYSA-N; CHEMSPIDER 13875219; Comment: PrecursorMz=126.9956, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QFT, CE=75 (nominal) Num Peaks: 2 91.0189 111 126.9956 999 NAME: 4-Chlorophenol; LC-ESI-QFT; MS2; 90; R=35000; [M-H]- PRECURSORMZ: 126.9956 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=ZPUCINDJVBIVPJ-LJISPDSOSA-N COLLISIONENERGY: 90 FORMULA: C6H5ClO RETENTIONTIME: 7.3 IONMODE: Negative Links: MassBank EQ306656; CAS 106-48-9; CHEBI 28078; KEGG C02124; PUBCHEM CID; INCHIKEY WXNZTHHGJRFXKQ-UHFFFAOYSA-N; CHEMSPIDER 13875219; Comment: PrecursorMz=126.9956, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QFT, CE=90 (nominal) Num Peaks: 2 91.0189 232 126.9956 999 NAME: Apigenin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 269.045544 PRECURSORTYPE: [M-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=VHFVKMTVMIZMIK-UHFFFAOYSA-N COLLISIONENERGY: 10 FORMULA: C15H10O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00011; CAS 520-36-5; CHEBI 18388; KEGG C01477; KNAPSACK C00003817; NIKKAJI J6.601J; PUBCHEM 4649; Comment: PrecursorMz=269.045544, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=10 eV Num Peaks: 3 269.0458 999 270.0491 156 271.0507 21 NAME: Apigenin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 269.045544 PRECURSORTYPE: [M-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=VHFVKMTVMIZMIK-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C15H10O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00012; CAS 520-36-5; CHEBI 18388; KEGG C01477; KNAPSACK C00003817; NIKKAJI J6.601J; PUBCHEM 4649; Comment: PrecursorMz=269.045544, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=20 eV Num Peaks: 6 149.0238 12 151.0031 13 225.0556 11 269.0455 999 270.049 158 271.0516 25 NAME: Apigenin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 269.045544 PRECURSORTYPE: [M-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=VHFVKMTVMIZMIK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C15H10O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00013; CAS 520-36-5; CHEBI 18388; KEGG C01477; KNAPSACK C00003817; NIKKAJI J6.601J; PUBCHEM 4649; Comment: PrecursorMz=269.045544, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 22 107.014 49 117.0345 267 118.0377 22 121.0293 16 149.0244 180 150.0276 19 151.0037 324 152.0071 20 159.0451 53 169.0139 13 181.0658 35 183.0453 36 197.0605 18 201.0557 54 224.0479 11 225.056 122 226.0593 15 227.0349 68 241.0513 11 269.0455 999 270.0487 161 271.0512 21 NAME: Apigenin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 269.045544 PRECURSORTYPE: [M-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=VHFVKMTVMIZMIK-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C15H10O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00014; CAS 520-36-5; CHEBI 18388; KEGG C01477; KNAPSACK C00003817; NIKKAJI J6.601J; PUBCHEM 4649; Comment: PrecursorMz=269.045544, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=40 eV Num Peaks: 23 105.035 24 107.0139 112 117.0344 999 118.0378 94 121.0295 82 148.0161 13 149.0243 168 150.0271 15 151.0036 263 152.0074 21 157.0652 13 159.0451 80 169.0659 13 180.0578 15 181.0654 31 183.0452 46 185.0243 17 197.0604 13 201.0561 26 225.0559 46 227.0349 60 269.0454 137 270.0487 24 NAME: Apigenin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 269.045544 PRECURSORTYPE: [M-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=VHFVKMTVMIZMIK-UHFFFAOYSA-N COLLISIONENERGY: 50 FORMULA: C15H10O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00015; CAS 520-36-5; CHEBI 18388; KEGG C01477; KNAPSACK C00003817; NIKKAJI J6.601J; PUBCHEM 4649; Comment: PrecursorMz=269.045544, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=50 eV Num Peaks: 9 105.0348 15 107.0141 49 117.0346 999 118.0379 84 121.0291 61 149.0247 26 151.0035 35 159.0456 24 227.0355 14 NAME: Biotin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 243.080884 PRECURSORTYPE: [M-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=VHFVKMTVMIZMIK-UHFFFAOYSA-N COLLISIONENERGY: 10 FORMULA: C10H16N2O3S RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00021; CAS 58-85-5; CHEBI 15956; KEGG C00120; KNAPSACK C00000756; NIKKAJI J94.599D; PUBCHEM 3420; Comment: PrecursorMz=243.080884, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=10 eV Num Peaks: 6 166.087 11 200.0755 35 209.093 13 243.0813 999 244.0841 127 245.0773 49 NAME: Biotin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 243.080884 PRECURSORTYPE: [M-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=VHFVKMTVMIZMIK-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C10H16N2O3S RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00022; CAS 58-85-5; CHEBI 15956; KEGG C00120; KNAPSACK C00000756; NIKKAJI J94.599D; PUBCHEM 3420; Comment: PrecursorMz=243.080884, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=20 eV Num Peaks: 14 122.0972 77 156.0857 101 165.1036 49 166.0875 303 167.0907 30 197.0929 57 199.0913 39 200.0753 605 201.0785 57 202.0713 24 209.0938 89 243.0815 999 244.0846 125 245.0773 49 NAME: Chrysin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 253.050634 PRECURSORTYPE: [M-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=VHFVKMTVMIZMIK-UHFFFAOYSA-N COLLISIONENERGY: 10 FORMULA: C15H10O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00028; CAS 480-40-0; KEGG C10028; KNAPSACK C00003794; NIKKAJI J1.544J; PUBCHEM 12214; Comment: PrecursorMz=253.050634, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=10 eV Num Peaks: 3 253.051 999 254.0543 161 255.057 19 NAME: Chrysin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 253.050634 PRECURSORTYPE: [M-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=VHFVKMTVMIZMIK-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C15H10O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00029; CAS 480-40-0; KEGG C10028; KNAPSACK C00003794; NIKKAJI J1.544J; PUBCHEM 12214; Comment: PrecursorMz=253.050634, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=20 eV Num Peaks: 4 209.0607 11 253.0504 999 254.0537 168 255.0562 22 NAME: Chrysin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 253.050634 PRECURSORTYPE: [M-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=VHFVKMTVMIZMIK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C15H10O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00030; CAS 480-40-0; KEGG C10028; KNAPSACK C00003794; NIKKAJI J1.544J; PUBCHEM 12214; Comment: PrecursorMz=253.050634, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 20 107.0141 35 119.0503 27 143.0501 99 144.0533 11 145.0292 49 151.0034 23 165.071 20 167.0498 18 180.0582 13 181.0656 28 185.0609 38 187.0395 11 197.06 11 209.0606 95 210.0642 13 211.0401 26 225.0556 13 253.0506 999 254.0539 163 255.0562 22 NAME: Chrysin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 253.050634 PRECURSORTYPE: [M-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=VHFVKMTVMIZMIK-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C15H10O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00031; CAS 480-40-0; KEGG C10028; KNAPSACK C00003794; NIKKAJI J1.544J; PUBCHEM 12214; Comment: PrecursorMz=253.050634, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=40 eV Num Peaks: 32 89.0035 35 101.0401 84 107.0143 186 115.0551 72 119.0502 439 120.0534 39 139.0551 53 143.0501 999 144.0538 105 145.0293 473 146.033 41 151.0037 93 153.0713 32 155.05 63 157.066 29 165.0706 72 167.0501 122 168.0541 22 169.0658 22 180.0577 49 181.0656 97 183.045 37 185.0608 80 187.0394 20 197.0613 28 208.0534 38 209.0608 192 210.0642 25 211.0408 62 225.0557 26 253.051 624 254.0543 101 NAME: Chrysin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 253.050634 PRECURSORTYPE: [M-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=VHFVKMTVMIZMIK-UHFFFAOYSA-N COLLISIONENERGY: 50 FORMULA: C15H10O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00032; CAS 480-40-0; KEGG C10028; KNAPSACK C00003794; NIKKAJI J1.544J; PUBCHEM 12214; Comment: PrecursorMz=253.050634, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=50 eV Num Peaks: 19 89.0039 55 101.0399 268 107.0136 200 115.0553 203 117.0347 57 119.0502 851 120.0533 94 139.0556 76 143.05 999 144.054 89 145.0293 736 146.0324 96 151.0027 53 155.0496 83 165.071 61 167.0503 126 169.0649 55 181.0668 53 253.0512 94 NAME: Emodin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 269.045544 PRECURSORTYPE: [M-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=VHFVKMTVMIZMIK-UHFFFAOYSA-N COLLISIONENERGY: 10 FORMULA: C15H10O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00062; CAS 518-82-1; CHEBI 42223; KEGG C10343; KNAPSACK C00000555; NIKKAJI J6.587K; PUBCHEM 12529; Comment: PrecursorMz=269.045544, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=10 eV Num Peaks: 3 269.0458 999 270.0493 160 271.052 26 NAME: Emodin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 269.045544 PRECURSORTYPE: [M-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=VHFVKMTVMIZMIK-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C15H10O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00063; CAS 518-82-1; CHEBI 42223; KEGG C10343; KNAPSACK C00000555; NIKKAJI J6.587K; PUBCHEM 12529; Comment: PrecursorMz=269.045544, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=20 eV Num Peaks: 4 225.056 12 269.0456 999 270.0489 157 271.0515 25 NAME: Emodin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 269.045544 PRECURSORTYPE: [M-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=KKIMDKMETPPURN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C15H10O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00064; CAS 518-82-1; CHEBI 42223; KEGG C10343; KNAPSACK C00000555; NIKKAJI J6.587K; PUBCHEM 12529; Comment: PrecursorMz=269.045544, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 11 181.0661 17 197.0611 20 210.0323 12 225.0561 321 226.0592 51 227.0356 23 241.0511 125 242.0541 16 269.0462 999 270.0494 166 271.0521 25 NAME: Emodin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 269.045544 PRECURSORTYPE: [M-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=KKIMDKMETPPURN-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C15H10O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00065; CAS 518-82-1; CHEBI 42223; KEGG C10343; KNAPSACK C00000555; NIKKAJI J6.587K; PUBCHEM 12529; Comment: PrecursorMz=269.045544, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=40 eV Num Peaks: 34 153.0706 36 154.0418 14 157.0657 19 169.0658 40 171.0449 54 179.0498 41 180.058 85 181.0657 122 182.0374 123 183.0425 20 185.0609 110 195.0453 39 196.0528 71 197.0608 248 198.064 35 199.0405 29 201.0553 17 207.0451 30 210.0323 144 211.0359 21 213.0556 136 214.059 20 223.0404 14 224.0478 168 225.0557 999 226.0591 164 227.0351 138 228.04 23 240.0426 144 241.0506 496 242.054 79 269.0456 575 270.0492 93 271.0511 15 NAME: Emodin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 269.045544 PRECURSORTYPE: [M-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=KKIMDKMETPPURN-UHFFFAOYSA-N COLLISIONENERGY: 50 FORMULA: C15H10O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00066; CAS 518-82-1; CHEBI 42223; KEGG C10343; KNAPSACK C00000555; NIKKAJI J6.587K; PUBCHEM 12529; Comment: PrecursorMz=269.045544, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=50 eV Num Peaks: 44 105.035 181 115.0555 79 139.0551 95 143.0501 80 152.0628 78 153.0708 151 154.0424 175 155.0497 57 157.0658 240 167.0504 108 168.0572 128 169.0657 113 171.0451 569 172.051 71 173.0599 82 175.0399 71 179.0502 160 180.058 321 181.0656 235 182.0374 873 183.042 139 184.0522 79 185.0608 979 186.0644 123 195.0452 624 196.0527 519 197.0605 617 198.0638 94 199.0399 207 207.0446 61 210.0326 260 212.0477 149 213.0557 489 214.0594 65 223.0403 101 224.0481 622 225.0557 937 226.0589 109 227.0348 249 228.04 56 240.043 999 241.0503 683 242.0531 96 269.0462 147 NAME: (-)-Epicatechin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 289.071764 PRECURSORTYPE: [M-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=KKIMDKMETPPURN-UHFFFAOYSA-N COLLISIONENERGY: 10 FORMULA: C15H14O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00072; CAS 490-46-0; CHEBI 90; KEGG C09727; KNAPSACK C00000956; NIKKAJI J21.603H; PUBCHEM 11915; Comment: PrecursorMz=289.071764, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=10 eV Num Peaks: 4 245.0817 48 289.072 999 290.0752 193 291.0774 27 NAME: (-)-Epicatechin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 289.071764 PRECURSORTYPE: [M-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=KKIMDKMETPPURN-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C15H14O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00073; CAS 490-46-0; CHEBI 90; KEGG C09727; KNAPSACK C00000956; NIKKAJI J21.603H; PUBCHEM 11915; Comment: PrecursorMz=289.071764, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=20 eV Num Peaks: 28 109.0297 55 123.0449 51 125.0242 141 137.0244 62 139.0401 26 149.0245 54 151.0401 70 161.0605 37 162.0323 24 165.0197 69 167.0347 29 179.0351 111 187.0402 45 188.0474 34 202.0633 41 203.0714 149 204.075 31 205.0505 186 206.0542 27 221.0817 92 227.071 45 245.0821 583 246.0853 95 247.0614 44 271.0618 23 289.0719 999 290.0754 194 291.0772 33 NAME: (-)-Epicatechin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 289.071764 PRECURSORTYPE: [M-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=KKIMDKMETPPURN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C15H14O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00074; CAS 490-46-0; CHEBI 90; KEGG C09727; KNAPSACK C00000956; NIKKAJI J21.603H; PUBCHEM 11915; Comment: PrecursorMz=289.071764, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 32 95.0505 117 97.0296 130 109.0294 539 121.0291 264 122.0365 123 123.0449 999 125.024 849 137.0243 446 138.0316 130 139.0395 218 149.0244 356 150.0319 118 151.0399 601 159.0453 129 161.0615 262 162.0318 136 163.0395 151 164.0108 211 165.0193 216 167.0351 93 175.0397 116 179.0346 235 187.0394 219 188.0473 185 202.0633 215 203.0712 780 205.0505 554 221.0815 870 222.0863 114 227.0706 137 245.0814 409 289.0715 137 NAME: (-)-Epicatechin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 289.071764 PRECURSORTYPE: [M-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=KKIMDKMETPPURN-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C15H14O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00075; CAS 490-46-0; CHEBI 90; KEGG C09727; KNAPSACK C00000956; NIKKAJI J21.603H; PUBCHEM 11915; Comment: PrecursorMz=289.071764, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=40 eV Num Peaks: 31 95.0499 71 97.0293 140 109.0295 493 121.0284 164 122.0369 221 123.0446 999 124.0479 80 125.0243 260 135.0445 99 137.0243 258 138.0311 94 139.0398 177 145.0293 89 149.0241 170 150.031 167 151.0394 323 159.0453 106 160.052 70 161.0606 98 162.032 66 163.04 74 164.0109 110 165.0187 62 175.076 92 177.0551 55 187.0398 111 188.0467 65 201.0548 61 203.0708 134 205.0511 68 221.0817 171 NAME: (-)-Epicatechin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 289.071764 PRECURSORTYPE: [M-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=KKIMDKMETPPURN-UHFFFAOYSA-N COLLISIONENERGY: 50 FORMULA: C15H14O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00076; CAS 490-46-0; CHEBI 90; KEGG C09727; KNAPSACK C00000956; NIKKAJI J21.603H; PUBCHEM 11915; Comment: PrecursorMz=289.071764, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=50 eV Num Peaks: 19 95.0498 100 97.0297 154 108.0212 127 109.0295 690 121.0291 224 122.0372 404 123.0448 999 124.0485 78 125.0238 133 135.0448 155 137.0243 320 139.0401 128 145.0301 96 149.0243 125 150.032 184 151.0394 171 159.045 143 173.0597 110 201.0573 79 NAME: Aesculetin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 177.019334 PRECURSORTYPE: [M-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=KKIMDKMETPPURN-UHFFFAOYSA-N COLLISIONENERGY: 10 FORMULA: C9H6O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00082; CAS 305-01-1; CHEBI 490095; KEGG C09263; KNAPSACK C00002471; NIKKAJI J5.493C; PUBCHEM 11454; Comment: PrecursorMz=177.019334, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=10 eV Num Peaks: 3 177.0193 999 178.0228 106 179.0241 11 NAME: Aesculetin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 177.019334 PRECURSORTYPE: [M-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=KKIMDKMETPPURN-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C9H6O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00083; CAS 305-01-1; CHEBI 490095; KEGG C09263; KNAPSACK C00002471; NIKKAJI J5.493C; PUBCHEM 11454; Comment: PrecursorMz=177.019334, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=20 eV Num Peaks: 9 105.0349 91 121.0294 12 133.0294 300 134.0326 30 139.0397 10 149.0245 80 177.0194 999 178.0228 113 179.0243 17 NAME: Aesculetin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 177.019334 PRECURSORTYPE: [M-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=KKIMDKMETPPURN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C9H6O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00084; CAS 305-01-1; CHEBI 490095; KEGG C09263; KNAPSACK C00002471; NIKKAJI J5.493C; PUBCHEM 11454; Comment: PrecursorMz=177.019334, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 19 89.0402 165 93.035 127 95.05 66 97.0293 38 105.035 629 106.038 53 107.0137 50 109.0294 35 121.0295 331 125.0246 88 131.0136 37 133.0294 999 134.0332 100 139.0403 132 148.0164 34 149.0245 654 150.0284 65 177.0195 752 178.023 88 NAME: Fisetin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 285.040464 PRECURSORTYPE: [M-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=KKIMDKMETPPURN-UHFFFAOYSA-N COLLISIONENERGY: 10 FORMULA: C15H10O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00090; CAS 528-48-3; CHEBI 42567; KEGG C10041; KNAPSACK C00004579; NIKKAJI J1.584I; PUBCHEM 12227; Comment: PrecursorMz=285.040464, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=10 eV Num Peaks: 4 163.0033 19 285.0412 999 286.0445 180 287.0469 23 NAME: Fisetin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 285.040464 PRECURSORTYPE: [M-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=KKIMDKMETPPURN-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C15H10O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00091; CAS 528-48-3; CHEBI 42567; KEGG C10041; KNAPSACK C00004579; NIKKAJI J1.584I; PUBCHEM 12227; Comment: PrecursorMz=285.040464, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=20 eV Num Peaks: 15 121.0297 116 135.0087 134 149.0245 82 153.0195 242 154.0226 25 163.0038 304 164.0075 24 213.0563 23 229.051 42 241.051 47 257.0459 104 258.0494 20 285.0407 999 286.0446 175 287.0463 26 NAME: Fisetin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 285.040464 PRECURSORTYPE: [M-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=KKIMDKMETPPURN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C15H10O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00092; CAS 528-48-3; CHEBI 42567; KEGG C10041; KNAPSACK C00004579; NIKKAJI J1.584I; PUBCHEM 12227; Comment: PrecursorMz=285.040464, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 20 91.0193 70 121.0294 829 122.0318 81 135.0086 781 136.0119 71 139.0401 228 149.0243 608 150.0277 85 153.0194 999 163.0034 318 185.0608 70 211.0398 101 213.0549 79 229.0507 483 230.0538 81 240.0407 61 241.0501 118 257.0457 142 285.0402 733 286.0436 132 NAME: Fisetin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 285.040464 PRECURSORTYPE: [M-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=IQXXEPZFOOTTBA-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C15H10O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00093; CAS 528-48-3; CHEBI 42567; KEGG C10041; KNAPSACK C00004579; NIKKAJI J1.584I; PUBCHEM 12227; Comment: PrecursorMz=285.040464, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=40 eV Num Peaks: 24 91.0192 147 93.0348 113 109.0303 79 121.0292 999 122.0321 81 135.0088 500 139.0399 430 140.0431 67 148.0166 82 149.0244 342 153.0193 378 163.003 53 183.0457 69 184.0521 48 185.0611 133 195.0452 48 201.0554 60 211.0402 188 227.034 65 229.0506 294 230.0531 53 239.0359 87 240.042 72 285.0405 64 NAME: Fisetin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 285.040464 PRECURSORTYPE: [M-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=IQXXEPZFOOTTBA-UHFFFAOYSA-N COLLISIONENERGY: 50 FORMULA: C15H10O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00094; CAS 528-48-3; CHEBI 42567; KEGG C10041; KNAPSACK C00004579; NIKKAJI J1.584I; PUBCHEM 12227; Comment: PrecursorMz=285.040464, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=50 eV Num Peaks: 14 91.0195 293 93.035 329 121.0293 999 122.0325 143 135.0088 288 139.0397 430 149.0237 144 153.0192 188 167.0511 96 182.0375 104 183.0451 147 185.0614 120 211.0395 216 239.0349 131 NAME: Harman; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 181.077124 PRECURSORTYPE: [M-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=IQXXEPZFOOTTBA-UHFFFAOYSA-N COLLISIONENERGY: 10 FORMULA: C12H10N2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00115; CAS 486-84-0; CHEBI 5623; KEGG C09209; KNAPSACK C00001736; NIKKAJI J1.550D; PUBCHEM 11400; Comment: PrecursorMz=181.077124, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=10 eV Num Peaks: 2 181.0771 999 182.0803 146 NAME: Harman; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 181.077124 PRECURSORTYPE: [M-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=IQXXEPZFOOTTBA-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C12H10N2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00116; CAS 486-84-0; CHEBI 5623; KEGG C09209; KNAPSACK C00001736; NIKKAJI J1.550D; PUBCHEM 11400; Comment: PrecursorMz=181.077124, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=20 eV Num Peaks: 3 180.069 12 181.077 999 182.0802 148 NAME: Harman; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 181.077124 PRECURSORTYPE: [M-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=IQXXEPZFOOTTBA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C12H10N2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00117; CAS 486-84-0; CHEBI 5623; KEGG C09209; KNAPSACK C00001736; NIKKAJI J1.550D; PUBCHEM 11400; Comment: PrecursorMz=181.077124, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 7 140.05 18 154.0663 14 165.0459 73 166.0526 29 180.0694 219 181.0772 999 182.0804 137 NAME: Harman; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 181.077124 PRECURSORTYPE: [M-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=IQXXEPZFOOTTBA-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C12H10N2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00118; CAS 486-84-0; CHEBI 5623; KEGG C09209; KNAPSACK C00001736; NIKKAJI J1.550D; PUBCHEM 11400; Comment: PrecursorMz=181.077124, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=40 eV Num Peaks: 10 139.0421 48 140.0502 149 153.0588 37 154.0659 35 165.0458 999 166.0501 135 167.0607 37 180.0693 553 181.0769 972 182.08 140 NAME: Harman; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 181.077124 PRECURSORTYPE: [M-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=IQXXEPZFOOTTBA-UHFFFAOYSA-N COLLISIONENERGY: 50 FORMULA: C12H10N2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00119; CAS 486-84-0; CHEBI 5623; KEGG C09209; KNAPSACK C00001736; NIKKAJI J1.550D; PUBCHEM 11400; Comment: PrecursorMz=181.077124, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=50 eV Num Peaks: 7 140.0502 83 164.0391 28 165.0459 999 166.0486 134 167.0619 35 180.069 93 181.0769 65 NAME: Harmine; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 211.087684 PRECURSORTYPE: [M-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=IQXXEPZFOOTTBA-UHFFFAOYSA-N COLLISIONENERGY: 10 FORMULA: C13H12N2O RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00125; CAS 442-51-3; CHEBI 28121; KEGG C06538; KNAPSACK C00001737; NIKKAJI J11.378F; PUBCHEM 8768; Comment: PrecursorMz=211.087684, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=10 eV Num Peaks: 5 196.0644 146 197.0677 18 211.088 999 212.0911 158 213.0939 12 NAME: Harmine; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 211.087684 PRECURSORTYPE: [M-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=IQXXEPZFOOTTBA-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C13H12N2O RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00126; CAS 442-51-3; CHEBI 28121; KEGG C06538; KNAPSACK C00001737; NIKKAJI J11.378F; PUBCHEM 8768; Comment: PrecursorMz=211.087684, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=20 eV Num Peaks: 5 196.0644 999 197.0677 154 198.0705 12 211.0879 197 212.091 34 NAME: Harmine; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 211.087684 PRECURSORTYPE: [M-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=IQXXEPZFOOTTBA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C13H12N2O RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00127; CAS 442-51-3; CHEBI 28121; KEGG C06538; KNAPSACK C00001737; NIKKAJI J11.378F; PUBCHEM 8768; Comment: PrecursorMz=211.087684, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 6 168.0695 183 169.0727 27 195.0566 25 196.0645 999 197.0676 163 198.0707 12 NAME: Harmine; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 211.087684 PRECURSORTYPE: [M-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=IQXXEPZFOOTTBA-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C13H12N2O RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00128; CAS 442-51-3; CHEBI 28121; KEGG C06538; KNAPSACK C00001737; NIKKAJI J11.378F; PUBCHEM 8768; Comment: PrecursorMz=211.087684, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=40 eV Num Peaks: 6 167.0608 20 168.0692 792 169.0725 108 195.0564 341 196.064 999 197.0674 127 NAME: Harmine; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 211.087684 PRECURSORTYPE: [M-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=IQXXEPZFOOTTBA-UHFFFAOYSA-N COLLISIONENERGY: 50 FORMULA: C13H12N2O RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00129; CAS 442-51-3; CHEBI 28121; KEGG C06538; KNAPSACK C00001737; NIKKAJI J11.378F; PUBCHEM 8768; Comment: PrecursorMz=211.087684, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=50 eV Num Peaks: 6 167.0617 146 168.0695 951 169.0728 92 195.0565 999 196.0637 397 197.0669 88 NAME: Hesperetin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 301.071764 PRECURSORTYPE: [M-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=IQXXEPZFOOTTBA-UHFFFAOYSA-N COLLISIONENERGY: 10 FORMULA: C16H14O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00135; CAS 520-33-2; CHEBI 28230; KEGG C01709; KNAPSACK C00000968; NIKKAJI J9.235E; PUBCHEM 4847; Comment: PrecursorMz=301.071764, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=10 eV Num Peaks: 3 301.072 999 302.0756 190 303.0776 25 NAME: Hesperetin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 301.071764 PRECURSORTYPE: [M-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=IQXXEPZFOOTTBA-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C16H14O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00136; CAS 520-33-2; CHEBI 28230; KEGG C01709; KNAPSACK C00000968; NIKKAJI J9.235E; PUBCHEM 4847; Comment: PrecursorMz=301.071764, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=20 eV Num Peaks: 17 125.0242 26 149.0608 13 151.0037 42 164.0116 61 174.0327 12 199.0404 13 201.0196 13 217.0507 13 242.0584 71 257.0819 87 258.0532 36 283.0612 24 286.0482 240 287.0511 37 301.0717 999 302.0749 201 303.0771 31 NAME: Hesperetin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 301.071764 PRECURSORTYPE: [M-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=KRMDCWKBEZIMAB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C16H14O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00137; CAS 520-33-2; CHEBI 28230; KEGG C01709; KNAPSACK C00000968; NIKKAJI J9.235E; PUBCHEM 4847; Comment: PrecursorMz=301.071764, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 58 107.014 29 108.0218 27 124.016 20 125.0241 56 134.0369 217 135.0434 47 136.0161 226 137.0201 20 149.0606 55 151.0033 618 152.0091 52 158.037 41 160.0164 16 164.0111 999 165.015 99 169.0137 13 172.0532 15 173.061 26 174.0319 125 175.0375 23 176.0471 19 177.0189 47 187.0406 22 188.0478 22 191.0717 37 196.0014 15 198.0321 14 199.0399 113 200.0472 96 201.019 138 202.0255 48 213.0557 21 214.0631 79 215.0349 60 216.0422 42 217.0496 50 218.0577 14 224.0478 19 225.0543 14 227.0348 31 230.058 23 233.0817 21 240.0424 42 241.0501 93 242.0582 318 243.0618 45 244.0369 18 257.0817 145 258.0535 92 259.059 25 268.0376 61 269.0444 18 283.0608 37 285.0403 113 286.048 345 287.0512 59 301.0716 310 302.0751 58 NAME: Hesperetin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 301.071764 PRECURSORTYPE: [M-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=KRMDCWKBEZIMAB-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C16H14O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00138; CAS 520-33-2; CHEBI 28230; KEGG C01709; KNAPSACK C00000968; NIKKAJI J9.235E; PUBCHEM 4847; Comment: PrecursorMz=301.071764, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=40 eV Num Peaks: 51 107.0143 184 108.0221 384 109.0252 32 120.0219 32 124.0162 65 125.0241 49 133.0294 30 134.0372 601 135.0447 255 136.0164 969 137.02 74 149.0605 39 151.0037 887 152.0094 83 158.0371 91 160.0165 32 161.0247 22 164.0116 999 165.0163 107 171.0451 34 172.0528 46 173.0242 25 174.0325 93 175.0395 54 176.0476 64 177.0196 105 185.0602 30 186.0685 27 187.0398 30 188.0483 29 191.0719 25 198.0326 23 199.0401 135 200.0474 95 201.0195 153 202.0266 62 203.0339 22 213.0559 66 214.0637 114 215.0352 68 216.0428 40 217.0498 31 227.0351 29 240.0431 46 241.0511 112 242.0585 89 243.0307 33 257.0451 36 269.0462 41 285.0411 292 286.0465 68 NAME: Hesperetin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 301.071764 PRECURSORTYPE: [M-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=KRMDCWKBEZIMAB-UHFFFAOYSA-N COLLISIONENERGY: 50 FORMULA: C16H14O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00139; CAS 520-33-2; CHEBI 28230; KEGG C01709; KNAPSACK C00000968; NIKKAJI J9.235E; PUBCHEM 4847; Comment: PrecursorMz=301.071764, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=50 eV Num Peaks: 40 107.0139 344 108.0218 999 109.0255 67 120.0218 46 121.0292 39 124.0168 108 133.0291 172 134.0371 750 135.0448 716 136.0163 980 137.0205 67 143.0498 46 147.0443 49 148.053 43 151.0036 580 152.0097 54 158.0373 144 159.0443 45 164.0114 326 165.0179 60 171.045 103 172.052 65 173.0242 62 174.0315 94 175.0395 114 176.0472 78 177.0189 106 185.0607 90 187.0398 48 198.0318 56 199.04 159 201.0193 173 202.0254 44 213.0555 91 214.0621 41 215.035 53 241.0497 78 243.0293 60 257.0458 49 285.0402 196 NAME: 7-Hydroxyflavone; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 237.055714 PRECURSORTYPE: [M-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=KRMDCWKBEZIMAB-UHFFFAOYSA-N COLLISIONENERGY: 10 FORMULA: C15H10O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00145; CAS 6665-86-7; KEGG C11264; KNAPSACK C00020218; NIKKAJI J46.306J; PUBCHEM 13441; Comment: PrecursorMz=237.055714, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=10 eV Num Peaks: 3 237.056 999 238.0592 161 239.0616 19 NAME: 7-Hydroxyflavone; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 237.055714 PRECURSORTYPE: [M-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=KRMDCWKBEZIMAB-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C15H10O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00146; CAS 6665-86-7; KEGG C11264; KNAPSACK C00020218; NIKKAJI J46.306J; PUBCHEM 13441; Comment: PrecursorMz=237.055714, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=20 eV Num Peaks: 3 237.0562 999 238.0593 154 239.0619 21 NAME: 7-Hydroxyflavone; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 237.055714 PRECURSORTYPE: [M-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=KRMDCWKBEZIMAB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C15H10O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00147; CAS 6665-86-7; KEGG C11264; KNAPSACK C00020218; NIKKAJI J46.306J; PUBCHEM 13441; Comment: PrecursorMz=237.055714, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 13 132.0215 12 135.0084 28 165.0711 24 167.0505 12 180.0582 24 181.0657 27 193.0659 83 208.0531 115 209.0604 66 210.0639 12 237.056 999 238.0593 173 239.0619 17 NAME: 7-Hydroxyflavone; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 237.055714 PRECURSORTYPE: [M-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=KRMDCWKBEZIMAB-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C15H10O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00148; CAS 6665-86-7; KEGG C11264; KNAPSACK C00020218; NIKKAJI J46.306J; PUBCHEM 13441; Comment: PrecursorMz=237.055714, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=40 eV Num Peaks: 34 91.0192 167 101.0403 25 104.0271 16 115.0557 22 117.0346 61 132.0213 181 135.0083 173 139.0548 45 143.0498 177 144.0533 20 145.0292 21 152.0631 47 153.0189 57 155.0498 18 160.016 30 165.0706 219 166.0739 32 167.0496 223 168.0534 21 169.0291 32 171.0811 19 180.0578 314 181.065 154 182.0692 17 193.0656 359 194.0689 54 195.0447 44 208.0528 659 209.0592 203 210.0632 31 236.047 33 237.0556 999 238.0593 154 239.0616 18 NAME: 7-Hydroxyflavone; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 237.055714 PRECURSORTYPE: [M-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=KRMDCWKBEZIMAB-UHFFFAOYSA-N COLLISIONENERGY: 50 FORMULA: C15H10O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00149; CAS 6665-86-7; KEGG C11264; KNAPSACK C00020218; NIKKAJI J46.306J; PUBCHEM 13441; Comment: PrecursorMz=237.055714, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=50 eV Num Peaks: 29 89.0038 87 91.0197 999 101.0403 282 104.0272 207 115.0555 168 117.0348 429 125.04 119 132.0218 876 135.0087 436 139.0552 341 141.0345 120 143.0506 792 145.03 113 152.063 182 153.0203 132 155.0506 119 165.0713 531 166.0745 78 167.0506 738 168.0541 137 169.03 89 180.0582 996 181.0633 235 191.0514 128 193.0659 465 195.0458 92 208.0532 936 209.0588 203 237.0557 419 NAME: Hyperoside; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 463.088204 PRECURSORTYPE: [M-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=KRMDCWKBEZIMAB-UHFFFAOYSA-N COLLISIONENERGY: 10 FORMULA: C21H20O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00155; CAS 482-36-0; CHEMSPIDER 4444962; PUBCHEM 5378597; Comment: PrecursorMz=463.088204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=10 eV Num Peaks: 3 463.0886 999 464.0924 237 465.0939 49 NAME: Hyperoside; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 463.088204 PRECURSORTYPE: [M-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=KRMDCWKBEZIMAB-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C21H20O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00156; CAS 482-36-0; CHEMSPIDER 4444962; PUBCHEM 5378597; Comment: PrecursorMz=463.088204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=20 eV Num Peaks: 6 300.0277 114 301.0348 112 302.039 15 463.0883 999 464.0918 220 465.094 53 NAME: Hyperoside; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 463.088204 PRECURSORTYPE: [M-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=KRMDCWKBEZIMAB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C21H20O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00157; CAS 482-36-0; CHEMSPIDER 4444962; PUBCHEM 5378597; Comment: PrecursorMz=463.088204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 7 300.0279 999 301.0345 486 302.0379 69 303.0397 12 463.0882 342 464.0915 76 465.0944 15 NAME: Hyperoside; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 463.088204 PRECURSORTYPE: [M-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=KRMDCWKBEZIMAB-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C21H20O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00158; CAS 482-36-0; CHEMSPIDER 4444962; PUBCHEM 5378597; Comment: PrecursorMz=463.088204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=40 eV Num Peaks: 10 151.0038 18 178.999 20 243.0297 12 255.0303 55 271.025 105 272.0308 26 300.0281 999 301.034 317 302.0368 47 463.0897 10 NAME: Hyperoside; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 463.088204 PRECURSORTYPE: [M-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=KRMDCWKBEZIMAB-UHFFFAOYSA-N COLLISIONENERGY: 50 FORMULA: C21H20O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00159; CAS 482-36-0; CHEMSPIDER 4444962; PUBCHEM 5378597; Comment: PrecursorMz=463.088204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=50 eV Num Peaks: 22 148.0163 13 151.0036 74 163.0033 24 164.0107 10 178.9985 29 216.0424 11 226.0267 12 227.0347 20 243.0301 135 244.0358 21 245.0457 29 254.0226 38 255.0302 311 256.0336 52 271.0252 724 272.0298 125 273.038 28 283.0256 20 299.0202 16 300.028 999 301.0332 245 302.0363 37 NAME: Isoquercitrin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 463.088204 PRECURSORTYPE: [M-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=KRMDCWKBEZIMAB-UHFFFAOYSA-N COLLISIONENERGY: 10 FORMULA: C21H20O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00165; CAS 21637-25-2; CHEBI 28299; KEGG C05623; KNAPSACK C00005373; NIKKAJI J11.252F; PUBCHEM 7940; Comment: PrecursorMz=463.088204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=10 eV Num Peaks: 4 463.0878 999 463.208 12 464.0912 219 465.0937 43 NAME: Isoquercitrin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 463.088204 PRECURSORTYPE: [M-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=KWTSXDURSIMDCE-UHFFFAOYNA-N COLLISIONENERGY: 20 FORMULA: C21H20O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00166; CAS 21637-25-2; CHEBI 28299; KEGG C05623; KNAPSACK C00005373; NIKKAJI J11.252F; PUBCHEM 7940; Comment: PrecursorMz=463.088204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=20 eV Num Peaks: 6 300.0281 112 301.0354 128 302.0388 20 463.0882 999 464.0917 230 465.0933 46 NAME: Isoquercitrin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 463.088204 PRECURSORTYPE: [M-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=KWTSXDURSIMDCE-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C21H20O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00167; CAS 21637-25-2; CHEBI 28299; KEGG C05623; KNAPSACK C00005373; NIKKAJI J11.252F; PUBCHEM 7940; Comment: PrecursorMz=463.088204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 9 151.0034 12 178.9986 12 300.0273 999 301.0341 544 302.0374 83 303.0403 16 463.0879 336 464.0914 78 465.093 16 NAME: Isoquercitrin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 463.088204 PRECURSORTYPE: [M-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=KWTSXDURSIMDCE-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C21H20O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00168; CAS 21637-25-2; CHEBI 28299; KEGG C05623; KNAPSACK C00005373; NIKKAJI J11.252F; PUBCHEM 7940; Comment: PrecursorMz=463.088204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=40 eV Num Peaks: 11 151.0035 23 178.9982 19 243.0301 14 255.0299 54 271.0249 116 272.0309 25 273.0399 15 283.025 11 300.0276 999 301.0337 347 302.0365 51 NAME: Isoquercitrin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 463.088204 PRECURSORTYPE: [M-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=KWTSXDURSIMDCE-UHFFFAOYNA-N COLLISIONENERGY: 50 FORMULA: C21H20O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00169; CAS 21637-25-2; CHEBI 28299; KEGG C05623; KNAPSACK C00005373; NIKKAJI J11.252F; PUBCHEM 7940; Comment: PrecursorMz=463.088204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=50 eV Num Peaks: 25 121.0294 14 148.0167 11 151.0034 64 163.0034 33 164.0114 11 178.9982 31 211.0398 12 216.0425 15 226.0263 11 227.0349 27 229.0508 11 243.0295 146 244.0348 22 245.0443 27 254.0219 43 255.0295 338 256.0331 50 271.0245 787 272.029 129 273.0366 24 283.0246 21 299.019 19 300.0273 999 301.0326 255 302.0359 37 NAME: Kaempferol-7-neohesperidoside; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 593.151194 PRECURSORTYPE: [M-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=KWTSXDURSIMDCE-UHFFFAOYNA-N COLLISIONENERGY: 10 FORMULA: C27H30O15 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00175; CAS 17353-03-6; CHEMSPIDER 4588328; PUBCHEM 5483905; Comment: PrecursorMz=593.151194, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=10 eV Num Peaks: 4 593.1511 999 593.2683 27 594.1543 328 595.1566 75 NAME: Kaempferol-7-neohesperidoside; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 593.151194 PRECURSORTYPE: [M-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=KWTSXDURSIMDCE-UHFFFAOYNA-N COLLISIONENERGY: 20 FORMULA: C27H30O15 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00176; CAS 17353-03-6; CHEMSPIDER 4588328; PUBCHEM 5483905; Comment: PrecursorMz=593.151194, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=20 eV Num Peaks: 4 285.0401 58 593.1511 999 594.155 345 595.1562 92 NAME: Kaempferol-7-neohesperidoside; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 593.151194 PRECURSORTYPE: [M-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=KWTSXDURSIMDCE-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C27H30O15 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00177; CAS 17353-03-6; CHEMSPIDER 4588328; PUBCHEM 5483905; Comment: PrecursorMz=593.151194, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 6 284.0341 36 285.041 883 286.0438 143 593.152 999 594.1555 339 595.1571 93 NAME: Kaempferol-7-neohesperidoside; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 593.151194 PRECURSORTYPE: [M-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=KWTSXDURSIMDCE-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C27H30O15 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00178; CAS 17353-03-6; CHEMSPIDER 4588328; PUBCHEM 5483905; Comment: PrecursorMz=593.151194, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=40 eV Num Peaks: 7 284.0332 92 285.0408 999 286.0445 190 287.0474 29 429.0839 21 593.1512 132 594.1551 50 NAME: Kaempferol-7-neohesperidoside; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 593.151194 PRECURSORTYPE: [M-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=KWTSXDURSIMDCE-UHFFFAOYNA-N COLLISIONENERGY: 50 FORMULA: C27H30O15 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00179; CAS 17353-03-6; CHEMSPIDER 4588328; PUBCHEM 5483905; Comment: PrecursorMz=593.151194, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=50 eV Num Peaks: 6 151.0031 56 257.0456 17 284.0331 186 285.0408 999 286.044 162 287.0461 24 NAME: Myricetin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 317.030294 PRECURSORTYPE: [M-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=KWTSXDURSIMDCE-UHFFFAOYNA-N COLLISIONENERGY: 10 FORMULA: C15H10O8 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00190; CAS 529-44-2; CHEBI 18152; KEGG C10107; KNAPSACK C00001071; NIKKAJI J1.585G; PUBCHEM 12293; Comment: PrecursorMz=317.030294, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=10 eV Num Peaks: 3 317.0305 999 318.0337 180 319.0362 32 NAME: Myricetin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 317.030294 PRECURSORTYPE: [M-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=KWTSXDURSIMDCE-UHFFFAOYNA-N COLLISIONENERGY: 20 FORMULA: C15H10O8 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00191; CAS 529-44-2; CHEBI 18152; KEGG C10107; KNAPSACK C00001071; NIKKAJI J1.585G; PUBCHEM 12293; Comment: PrecursorMz=317.030294, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=20 eV Num Peaks: 9 137.0241 60 151.0034 91 178.9984 190 180.0014 19 192.0062 17 289.0357 17 317.03 999 318.0335 172 319.0347 37 NAME: Myricetin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 317.030294 PRECURSORTYPE: [M-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=KWTSXDURSIMDCE-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C15H10O8 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00192; CAS 529-44-2; CHEBI 18152; KEGG C10107; KNAPSACK C00001071; NIKKAJI J1.585G; PUBCHEM 12293; Comment: PrecursorMz=317.030294, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 18 107.0145 47 109.0298 51 125.0246 43 137.0244 660 138.0276 88 151.0037 999 152.0078 86 165.0193 145 169.0142 200 178.9988 702 180.0021 74 192.007 44 193.0134 44 271.0256 77 289.0368 49 299.0193 43 317.0306 365 318.0341 61 NAME: Myricetin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 317.030294 PRECURSORTYPE: [M-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=KWTSXDURSIMDCE-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C15H10O8 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00193; CAS 529-44-2; CHEBI 18152; KEGG C10107; KNAPSACK C00001071; NIKKAJI J1.585G; PUBCHEM 12293; Comment: PrecursorMz=317.030294, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=40 eV Num Peaks: 14 107.0143 172 109.0297 191 125.0245 43 137.0245 957 138.0281 75 151.0037 999 152.0078 111 155.0352 76 163.0034 55 164.0117 73 165.0188 164 169.0144 227 178.9988 153 271.025 130 NAME: Myricetin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 317.030294 PRECURSORTYPE: [M-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=KWTSXDURSIMDCE-UHFFFAOYNA-N COLLISIONENERGY: 50 FORMULA: C15H10O8 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00194; CAS 529-44-2; CHEBI 18152; KEGG C10107; KNAPSACK C00001071; NIKKAJI J1.585G; PUBCHEM 12293; Comment: PrecursorMz=317.030294, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=50 eV Num Peaks: 9 107.014 250 109.0298 590 125.0248 96 137.0244 999 138.0279 85 151.0041 456 155.0351 103 165.0195 86 169.0137 132 NAME: Myricitrin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 463.088204 PRECURSORTYPE: [M-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=GVGYEFKIHJTNQZ-UHFFFAOYNA-N COLLISIONENERGY: 10 FORMULA: C21H20O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00200; CAS 17912-87-7; KEGG C10108; KNAPSACK C00005730; NIKKAJI J986E; PUBCHEM 12294; Comment: PrecursorMz=463.088204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=10 eV Num Peaks: 3 463.0881 999 464.0915 211 465.094 47 NAME: Myricitrin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 463.088204 PRECURSORTYPE: [M-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=GVGYEFKIHJTNQZ-UHFFFAOYNA-N COLLISIONENERGY: 20 FORMULA: C21H20O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00201; CAS 17912-87-7; KEGG C10108; KNAPSACK C00005730; NIKKAJI J986E; PUBCHEM 12294; Comment: PrecursorMz=463.088204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=20 eV Num Peaks: 5 316.0225 136 317.0293 49 463.0885 999 464.0918 229 465.0943 50 NAME: Myricitrin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 463.088204 PRECURSORTYPE: [M-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=GVGYEFKIHJTNQZ-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C21H20O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00202; CAS 17912-87-7; KEGG C10108; KNAPSACK C00005730; NIKKAJI J986E; PUBCHEM 12294; Comment: PrecursorMz=463.088204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 8 178.9984 15 300.0275 12 316.0229 999 317.0285 316 318.0314 48 463.0885 340 464.0918 81 465.0939 17 NAME: Myricitrin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 463.088204 PRECURSORTYPE: [M-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=GVGYEFKIHJTNQZ-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C21H20O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00203; CAS 17912-87-7; KEGG C10108; KNAPSACK C00005730; NIKKAJI J986E; PUBCHEM 12294; Comment: PrecursorMz=463.088204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=40 eV Num Peaks: 12 151.0033 16 178.9984 26 259.0244 11 270.0166 37 271.0241 110 272.0276 14 287.0195 50 288.0257 24 300.0276 14 316.0223 999 317.0275 255 318.0303 40 NAME: Myricitrin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 463.088204 PRECURSORTYPE: [M-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=GVGYEFKIHJTNQZ-UHFFFAOYNA-N COLLISIONENERGY: 50 FORMULA: C21H20O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00204; CAS 17912-87-7; KEGG C10108; KNAPSACK C00005730; NIKKAJI J986E; PUBCHEM 12294; Comment: PrecursorMz=463.088204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=50 eV Num Peaks: 31 124.0161 18 137.0244 29 151.0036 73 152.0101 13 163.0035 22 164.0111 25 178.9984 77 204.0427 23 214.0268 61 227.0347 18 232.0379 19 242.022 95 243.0291 44 244.0358 11 255.0299 11 259.0249 129 260.0306 19 261.0395 14 270.0171 187 271.0248 653 272.0281 96 273.0311 15 287.0199 442 288.0253 78 289.0294 13 299.02 14 300.0274 18 315.0152 11 316.0228 999 317.0274 212 318.0295 37 NAME: Naringenin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 271.061194 PRECURSORTYPE: [M-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=GVGYEFKIHJTNQZ-UHFFFAOYNA-N COLLISIONENERGY: 10 FORMULA: C15H12O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00210; CAS 480-41-1; CHEBI 17846; KEGG C00509; KNAPSACK C00000982; NIKKAJI J325.849A; PUBCHEM 3792; Comment: PrecursorMz=271.061194, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=10 eV Num Peaks: 4 151.0033 14 271.0616 999 272.0649 158 273.0673 21 NAME: Naringenin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 271.061194 PRECURSORTYPE: [M-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=GVGYEFKIHJTNQZ-UHFFFAOYNA-N COLLISIONENERGY: 20 FORMULA: C15H12O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00211; CAS 480-41-1; CHEBI 17846; KEGG C00509; KNAPSACK C00000982; NIKKAJI J325.849A; PUBCHEM 3792; Comment: PrecursorMz=271.061194, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=20 eV Num Peaks: 13 93.0347 12 107.014 21 119.0501 171 120.0534 14 151.0035 592 152.0069 51 165.0194 23 169.0141 45 177.0192 79 227.0713 16 271.0613 999 272.0647 176 273.0665 28 NAME: Naringenin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 271.061194 PRECURSORTYPE: [M-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=GVGYEFKIHJTNQZ-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C15H12O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00212; CAS 480-41-1; CHEBI 17846; KEGG C00509; KNAPSACK C00000982; NIKKAJI J325.849A; PUBCHEM 3792; Comment: PrecursorMz=271.061194, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 28 83.0146 16 93.0353 31 107.0144 184 108.0177 14 119.0503 978 120.0537 94 121.0293 14 125.0245 11 136.017 12 143.0501 22 145.0297 22 151.0037 999 152.0072 76 153.008 16 161.0609 44 164.0114 11 165.0192 67 169.0142 73 177.0193 96 178.0227 13 185.0606 38 187.0405 87 188.045 12 227.0718 28 229.0505 39 253.051 20 271.0615 144 272.0643 25 NAME: Naringenin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 271.061194 PRECURSORTYPE: [M-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=GVGYEFKIHJTNQZ-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C15H12O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00213; CAS 480-41-1; CHEBI 17846; KEGG C00509; KNAPSACK C00000982; NIKKAJI J325.849A; PUBCHEM 3792; Comment: PrecursorMz=271.061194, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=40 eV Num Peaks: 23 83.0151 19 93.0352 20 107.0143 141 108.0206 12 117.0348 16 119.0502 999 120.0537 94 121.0292 13 136.0163 15 137.0238 16 143.0498 44 145.0292 36 151.0038 227 152.0073 20 161.0607 63 165.0189 30 169.0143 16 177.0192 29 185.0608 29 187.0398 121 188.0445 12 201.056 12 229.051 14 NAME: Naringenin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 271.061194 PRECURSORTYPE: [M-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=GVGYEFKIHJTNQZ-UHFFFAOYNA-N COLLISIONENERGY: 50 FORMULA: C15H12O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00214; CAS 480-41-1; CHEBI 17846; KEGG C00509; KNAPSACK C00000982; NIKKAJI J325.849A; PUBCHEM 3792; Comment: PrecursorMz=271.061194, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=50 eV Num Peaks: 13 83.0149 20 93.0345 30 107.0138 54 108.0214 10 117.0347 47 119.0501 999 120.0536 108 143.0502 40 145.0296 40 151.0034 31 161.0604 14 177.0183 11 187.0401 30 NAME: Rhoifolin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 577.156284 PRECURSORTYPE: [M-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=GVGYEFKIHJTNQZ-UHFFFAOYNA-N COLLISIONENERGY: 10 FORMULA: C27H30O14 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00225; CAS 17306-46-6; CHEBI 31227; KEGG C12627; KNAPSACK C00004157; NIKKAJI J13.923H; PUBCHEM 583017; Comment: PrecursorMz=577.156284, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=10 eV Num Peaks: 4 577.1561 999 578.1595 309 579.1622 67 580.1642 15 NAME: Rhoifolin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 577.156284 PRECURSORTYPE: [M-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=GVGYEFKIHJTNQZ-UHFFFAOYNA-N COLLISIONENERGY: 20 FORMULA: C27H30O14 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00226; CAS 17306-46-6; CHEBI 31227; KEGG C12627; KNAPSACK C00004157; NIKKAJI J13.923H; PUBCHEM 583017; Comment: PrecursorMz=577.156284, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=20 eV Num Peaks: 5 269.0463 15 577.1569 999 578.1602 308 579.1628 79 580.166 12 NAME: Rhoifolin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 577.156284 PRECURSORTYPE: [M-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=GVGYEFKIHJTNQZ-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C27H30O14 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00227; CAS 17306-46-6; CHEBI 31227; KEGG C12627; KNAPSACK C00004157; NIKKAJI J13.923H; PUBCHEM 583017; Comment: PrecursorMz=577.156284, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 6 269.0453 222 270.0494 36 577.156 999 578.1594 306 579.1623 67 580.1641 13 NAME: Rhoifolin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 577.156284 PRECURSORTYPE: [M-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=GVGYEFKIHJTNQZ-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C27H30O14 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00228; CAS 17306-46-6; CHEBI 31227; KEGG C12627; KNAPSACK C00004157; NIKKAJI J13.923H; PUBCHEM 583017; Comment: PrecursorMz=577.156284, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=40 eV Num Peaks: 9 268.0384 96 269.0458 999 270.0492 189 271.0507 19 413.0878 23 431.0988 11 577.1567 562 578.1607 174 579.1621 50 NAME: Rhoifolin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 577.156284 PRECURSORTYPE: [M-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=MKXZASYAUGDDCJ-NJAFHUGGSA-N COLLISIONENERGY: 50 FORMULA: C27H30O14 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00229; CAS 17306-46-6; CHEBI 31227; KEGG C12627; KNAPSACK C00004157; NIKKAJI J13.923H; PUBCHEM 583017; Comment: PrecursorMz=577.156284, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=50 eV Num Peaks: 7 268.0383 252 269.046 999 270.0493 178 271.0519 22 413.0893 12 577.1579 60 578.1608 23 NAME: Velutin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 313.071764 PRECURSORTYPE: [M-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=MKXZASYAUGDDCJ-NJAFHUGGSA-N COLLISIONENERGY: 10 FORMULA: C17H14O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00267; CAS 25739-41-7; CHEMSPIDER 4576639; PUBCHEM 5464381; Comment: PrecursorMz=313.071764, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=10 eV Num Peaks: 5 298.0473 27 311.1685 17 313.0714 999 314.0746 177 315.077 30 NAME: Velutin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 313.071764 PRECURSORTYPE: [M-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=MKXZASYAUGDDCJ-NJAFHUGGSA-N COLLISIONENERGY: 20 FORMULA: C17H14O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00268; CAS 25739-41-7; CHEMSPIDER 4576639; PUBCHEM 5464381; Comment: PrecursorMz=313.071764, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=20 eV Num Peaks: 7 283.0246 21 298.0483 999 299.0516 187 300.0537 27 313.0717 823 314.0751 156 315.0777 25 NAME: Velutin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 313.071764 PRECURSORTYPE: [M-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=MKXZASYAUGDDCJ-NJAFHUGGSA-N COLLISIONENERGY: 30 FORMULA: C17H14O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00269; CAS 25739-41-7; CHEMSPIDER 4576639; PUBCHEM 5464381; Comment: PrecursorMz=313.071764, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 11 255.0301 222 256.0332 31 270.0534 104 271.058 21 283.025 382 284.028 56 297.0408 16 298.0485 999 299.0518 183 300.0542 27 313.072 36 NAME: Velutin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 313.071764 PRECURSORTYPE: [M-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=MKXZASYAUGDDCJ-NJAFHUGGSA-N COLLISIONENERGY: 40 FORMULA: C17H14O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00270; CAS 25739-41-7; CHEMSPIDER 4576639; PUBCHEM 5464381; Comment: PrecursorMz=313.071764, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=40 eV Num Peaks: 10 255.0299 999 256.0331 155 257.0359 18 270.0531 60 271.0561 10 283.0248 309 284.0282 44 297.0403 18 298.0479 146 299.0519 22 NAME: Velutin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 313.071764 PRECURSORTYPE: [M-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=MKXZASYAUGDDCJ-NJAFHUGGSA-N COLLISIONENERGY: 50 FORMULA: C17H14O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00271; CAS 25739-41-7; CHEMSPIDER 4576639; PUBCHEM 5464381; Comment: PrecursorMz=313.071764, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=50 eV Num Peaks: 10 132.0215 16 151.0034 17 183.0447 27 199.0398 11 211.0397 12 227.035 18 255.0302 999 256.0333 171 257.0355 23 283.0246 36 NAME: Quercetin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 301.035374 PRECURSORTYPE: [M-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=MKXZASYAUGDDCJ-NJAFHUGGSA-N COLLISIONENERGY: 10 FORMULA: C15H10O7 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00277; CAS 117-39-5; CHEBI 16243; KEGG C00389; KNAPSACK C00004631; NIKKAJI J2.907F; PUBCHEM 3679; Comment: PrecursorMz=301.035374, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=10 eV Num Peaks: 3 301.0355 999 302.039 187 303.0412 30 NAME: Quercetin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 301.035374 PRECURSORTYPE: [M-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=MKXZASYAUGDDCJ-NJAFHUGGSA-N COLLISIONENERGY: 20 FORMULA: C15H10O7 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00278; CAS 117-39-5; CHEBI 16243; KEGG C00389; KNAPSACK C00004631; NIKKAJI J2.907F; PUBCHEM 3679; Comment: PrecursorMz=301.035374, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=20 eV Num Peaks: 12 121.0293 49 149.0243 15 151.0037 284 152.0073 20 169.0147 21 178.9987 249 180.0023 20 257.0459 14 273.04 57 301.0352 999 302.0386 187 303.0409 29 NAME: Quercetin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 301.035374 PRECURSORTYPE: [M-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=MKXZASYAUGDDCJ-NJAFHUGGSA-N COLLISIONENERGY: 30 FORMULA: C15H10O7 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00279; CAS 117-39-5; CHEBI 16243; KEGG C00389; KNAPSACK C00004631; NIKKAJI J2.907F; PUBCHEM 3679; Comment: PrecursorMz=301.035374, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 23 107.0144 88 121.0293 232 139.0403 22 149.024 79 151.0035 999 152.0072 103 163.0398 32 164.0113 38 169.0143 123 178.9986 337 180.0014 33 187.0395 22 193.0133 28 201.0551 21 205.0502 26 229.0509 55 245.0458 75 257.0449 25 273.0407 129 274.044 18 299.0205 25 301.0355 238 302.039 38 NAME: Quercetin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 301.035374 PRECURSORTYPE: [M-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=MKXZASYAUGDDCJ-NJAFHUGGSA-N COLLISIONENERGY: 40 FORMULA: C15H10O7 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00280; CAS 117-39-5; CHEBI 16243; KEGG C00389; KNAPSACK C00004631; NIKKAJI J2.907F; PUBCHEM 3679; Comment: PrecursorMz=301.035374, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=40 eV Num Peaks: 26 93.0346 78 107.014 226 109.0294 41 121.0291 572 122.0323 62 124.0163 61 139.0398 197 148.0159 35 149.024 188 151.0034 999 152.0085 88 159.0445 52 161.0243 59 163.0389 46 164.0109 120 169.014 162 178.9979 122 187.0401 48 193.0138 36 201.056 41 211.0398 43 227.0351 51 243.0293 35 245.045 79 256.038 36 301.0346 47 NAME: Quercetin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 301.035374 PRECURSORTYPE: [M-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=MKXZASYAUGDDCJ-NJAFHUGGSA-N COLLISIONENERGY: 50 FORMULA: C15H10O7 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00281; CAS 117-39-5; CHEBI 16243; KEGG C00389; KNAPSACK C00004631; NIKKAJI J2.907F; PUBCHEM 3679; Comment: PrecursorMz=301.035374, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=50 eV Num Peaks: 19 93.0348 284 107.0143 378 108.0212 79 109.0289 106 121.0294 999 122.033 84 124.0166 121 133.029 123 139.0396 419 148.0166 87 149.0247 176 151.0033 590 152.0072 96 159.0444 163 161.0247 130 163.0038 84 164.0106 98 169.0149 90 227.0354 91 NAME: Laxapur; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 239.034984 PRECURSORTYPE: [M-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(c(=O)1)c(cc3)c(=O)c(c2)c(c(O)cc2)1 INCHI: InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H INCHIKEY: InChIKey=MKXZASYAUGDDCJ-NJAFHUGGSA-N COLLISIONENERGY: 10 FORMULA: C14H8O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00292; CAS 117-10-2; CHEBI 3682; KEGG C10312; KNAPSACK C00002804; NIKKAJI J2.905J; PUBCHEM 12498; Comment: PrecursorMz=239.034984, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=10 eV Num Peaks: 3 239.0349 999 240.0385 182 241.0398 32 NAME: Laxapur; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 239.034984 PRECURSORTYPE: [M-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(c(=O)1)c(cc3)c(=O)c(c2)c(c(O)cc2)1 INCHI: InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H INCHIKEY: InChIKey=MKXZASYAUGDDCJ-NJAFHUGGSA-N COLLISIONENERGY: 20 FORMULA: C14H8O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00293; CAS 117-10-2; CHEBI 3682; KEGG C10312; KNAPSACK C00002804; NIKKAJI J2.905J; PUBCHEM 12498; Comment: PrecursorMz=239.034984, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=20 eV Num Peaks: 3 239.0352 999 240.0382 163 241.0407 20 NAME: Laxapur; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 239.034984 PRECURSORTYPE: [M-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(c(=O)1)c(cc3)c(=O)c(c2)c(c(O)cc2)1 INCHI: InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H INCHIKEY: InChIKey=MKXZASYAUGDDCJ-NJAFHUGGSA-N COLLISIONENERGY: 30 FORMULA: C14H8O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00294; CAS 117-10-2; CHEBI 3682; KEGG C10312; KNAPSACK C00002804; NIKKAJI J2.905J; PUBCHEM 12498; Comment: PrecursorMz=239.034984, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 8 167.0502 35 195.0448 44 210.0327 16 211.0402 286 212.0438 38 239.0351 999 240.0387 153 241.0406 21 NAME: Laxapur; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 239.034984 PRECURSORTYPE: [M-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(c(=O)1)c(cc3)c(=O)c(c2)c(c(O)cc2)1 INCHI: InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H INCHIKEY: InChIKey=AJRJPORIQGYFMT-RMOCHZDMNA-N COLLISIONENERGY: 40 FORMULA: C14H8O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00295; CAS 117-10-2; CHEBI 3682; KEGG C10312; KNAPSACK C00002804; NIKKAJI J2.905J; PUBCHEM 12498; Comment: PrecursorMz=239.034984, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=40 eV Num Peaks: 13 139.0554 100 167.0503 242 168.0539 41 182.0373 65 183.0451 78 193.0302 38 195.0452 76 210.0323 101 211.0404 999 212.0433 146 238.0268 30 239.0347 570 240.0379 85 NAME: Laxapur; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 239.034984 PRECURSORTYPE: [M-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(c(=O)1)c(cc3)c(=O)c(c2)c(c(O)cc2)1 INCHI: InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H INCHIKEY: InChIKey=AJRJPORIQGYFMT-RMOCHZDMNA-N COLLISIONENERGY: 50 FORMULA: C14H8O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00296; CAS 117-10-2; CHEBI 3682; KEGG C10312; KNAPSACK C00002804; NIKKAJI J2.905J; PUBCHEM 12498; Comment: PrecursorMz=239.034984, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=50 eV Num Peaks: 15 91.019 113 117.0352 98 127.0556 63 139.0555 251 141.0342 107 154.0419 111 165.035 114 167.0499 442 182.0376 501 183.0443 235 193.0298 75 210.0326 287 211.0405 999 212.0433 160 239.0347 102 NAME: Methyl-3-[(2-nitrobenzoyl)amino]benzoate; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 299.067344 PRECURSORTYPE: [M-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=AJRJPORIQGYFMT-RMOCHZDMNA-N COLLISIONENERGY: 10 FORMULA: C15H12N2O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00310; CAS 455887-72-6; CHEMSPIDER 12118954; Comment: PrecursorMz=299.067344, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=10 eV Num Peaks: 6 122.0243 35 140.0354 13 221.1188 10 299.0678 999 300.0709 202 301.0727 28 NAME: Methyl-3-[(2-nitrobenzoyl)amino]benzoate; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 299.067344 PRECURSORTYPE: [M-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=AJRJPORIQGYFMT-RMOCHZDMNA-N COLLISIONENERGY: 20 FORMULA: C15H12N2O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00311; CAS 455887-72-6; CHEMSPIDER 12118954; Comment: PrecursorMz=299.067344, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=20 eV Num Peaks: 10 92.0271 698 93.0309 61 108.0217 52 122.0247 999 123.028 95 140.0354 264 166.015 62 221.1181 81 299.068 854 300.0712 192 NAME: 3-(5-Acetyl-2-furyl)-5-methoxy-2-benzofuran-1(3H)-one; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 271.061194 PRECURSORTYPE: [M-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=AJRJPORIQGYFMT-RMOCHZDMNA-N COLLISIONENERGY: 10 FORMULA: C15H12O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00362; CAS 166448-14-2; CHEMSPIDER 23133148; Comment: PrecursorMz=271.061194, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=10 eV Num Peaks: 11 199.0765 45 212.048 78 227.0712 88 228.0755 21 229.0507 17 243.0665 101 244.07 18 256.0381 38 271.0614 999 272.0644 154 273.0668 24 NAME: 3-(5-Acetyl-2-furyl)-5-methoxy-2-benzofuran-1(3H)-one; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 271.061194 PRECURSORTYPE: [M-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=AJRJPORIQGYFMT-RMOCHZDMNA-N COLLISIONENERGY: 20 FORMULA: C15H12O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00363; CAS 166448-14-2; CHEMSPIDER 23133148; Comment: PrecursorMz=271.061194, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=20 eV Num Peaks: 17 131.0504 147 168.0571 88 171.0813 106 184.0533 198 199.0764 338 211.0398 259 212.0481 999 213.0197 308 214.0261 65 215.0721 126 227.0714 350 228.0429 213 229.05 241 243.0667 261 256.0377 678 257.0412 80 271.0616 336 NAME: 3-(5-Acetyl-2-furyl)-5-methoxy-2-benzofuran-1(3H)-one; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 271.061194 PRECURSORTYPE: [M-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=AJRJPORIQGYFMT-RMOCHZDMNA-N COLLISIONENERGY: 30 FORMULA: C15H12O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00364; CAS 166448-14-2; CHEMSPIDER 23133148; Comment: PrecursorMz=271.061194, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 25 95.0136 89 116.0261 103 131.0498 981 132.0537 110 142.0426 65 156.0579 195 157.0649 103 158.0382 132 167.0501 79 170.037 162 171.0814 63 183.0449 91 184.0525 331 185.0246 232 197.0239 328 198.029 60 200.0474 103 211.0401 574 212.0475 495 213.0192 999 214.0245 140 227.0342 81 228.0431 108 241.0141 164 256.038 224 NAME: 3-(5-Acetyl-2-furyl)-5-methoxy-2-benzofuran-1(3H)-one; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 271.061194 PRECURSORTYPE: [M-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=AJRJPORIQGYFMT-RMOCHZDMNA-N COLLISIONENERGY: 40 FORMULA: C15H12O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00365; CAS 166448-14-2; CHEMSPIDER 23133148; Comment: PrecursorMz=271.061194, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=40 eV Num Peaks: 18 116.0269 577 131.05 999 132.0533 119 141.0353 152 142.0419 219 156.0583 177 169.0297 199 170.0369 233 183.0457 156 184.0522 166 185.0243 388 186.0291 83 197.0245 261 211.0404 318 212.0472 122 213.0199 704 214.0243 78 241.0153 93 NAME: 3-(5-Acetyl-2-furyl)-5-methoxy-2-benzofuran-1(3H)-one; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 271.061194 PRECURSORTYPE: [M-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=AJRJPORIQGYFMT-RMOCHZDMNA-N COLLISIONENERGY: 50 FORMULA: C15H12O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00366; CAS 166448-14-2; CHEMSPIDER 23133148; Comment: PrecursorMz=271.061194, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=50 eV Num Peaks: 23 116.0268 999 117.0312 69 129.0345 96 131.0502 579 132.0534 61 141.0343 449 142.0412 179 147.0456 64 155.051 72 156.0581 65 157.0296 128 167.0505 132 169.0297 247 170.0361 87 171.0454 63 183.0453 141 184.0518 64 185.0248 363 197.0236 103 211.0395 164 212.044 54 213.0191 245 214.0226 53 NAME: N,N-Diethyl-4-hydroxybenzamide; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 192.103004 PRECURSORTYPE: [M-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=AJRJPORIQGYFMT-RMOCHZDMNA-N COLLISIONENERGY: 10 FORMULA: C11H15NO2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00410; CAS 79119-31-6; CHEMSPIDER 440205; PUBCHEM 504154; Comment: PrecursorMz=192.103004, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=10 eV Num Peaks: 2 192.1031 999 193.1063 130 NAME: N,N-Diethyl-4-hydroxybenzamide; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 192.103004 PRECURSORTYPE: [M-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=AJRJPORIQGYFMT-RMOCHZDMNA-N COLLISIONENERGY: 20 FORMULA: C11H15NO2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00411; CAS 79119-31-6; CHEMSPIDER 440205; PUBCHEM 504154; Comment: PrecursorMz=192.103004, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=20 eV Num Peaks: 12 92.0272 12 93.0345 12 120.0218 175 121.026 16 148.0407 38 162.0563 43 163.0638 35 164.0719 104 176.0718 26 192.1033 999 193.1066 147 194.1089 11 NAME: N,N-Diethyl-4-hydroxybenzamide; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 192.103004 PRECURSORTYPE: [M-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=AJRJPORIQGYFMT-RMOCHZDMNA-N COLLISIONENERGY: 30 FORMULA: C11H15NO2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00412; CAS 79119-31-6; CHEMSPIDER 440205; PUBCHEM 504154; Comment: PrecursorMz=192.103004, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 18 92.027 359 93.0344 148 108.0217 48 118.0291 17 119.05 18 120.0214 999 121.0263 70 136.0396 13 148.0401 536 149.0435 44 162.0558 200 163.0619 50 164.0715 199 165.0747 24 176.0714 187 177.0752 19 192.1028 415 193.106 59 NAME: N,N-Diethyl-4-hydroxybenzamide; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 192.103004 PRECURSORTYPE: [M-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=AJRJPORIQGYFMT-RMOCHZDMNA-N COLLISIONENERGY: 40 FORMULA: C11H15NO2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00413; CAS 79119-31-6; CHEMSPIDER 440205; PUBCHEM 504154; Comment: PrecursorMz=192.103004, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=40 eV Num Peaks: 18 92.0271 999 93.034 176 108.0217 57 118.03 96 119.0498 34 120.0215 409 121.0282 68 146.0248 46 147.0324 40 148.0403 382 149.0437 34 160.0401 36 161.0479 21 162.056 124 164.0711 22 176.0716 195 177.0741 22 192.1032 31 NAME: N,N-Diethyl-4-hydroxybenzamide; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 192.103004 PRECURSORTYPE: [M-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=AJRJPORIQGYFMT-RMOCHZDMNA-N COLLISIONENERGY: 50 FORMULA: C11H15NO2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00414; CAS 79119-31-6; CHEMSPIDER 440205; PUBCHEM 504154; Comment: PrecursorMz=192.103004, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=50 eV Num Peaks: 14 92.0272 999 93.0338 176 108.0225 36 118.0298 167 119.0502 25 120.0216 125 121.0288 74 146.0247 114 147.0322 36 148.0403 101 160.0402 76 161.0478 27 162.0552 23 176.072 38 NAME: Mepacrine; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 398.200464 PRECURSORTYPE: [M-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=YQEZLKZALYSWHR-UHFFFAOYNA-N COLLISIONENERGY: 10 FORMULA: C23H30ClN3O RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00470; CAS 83-89-6; KEGG D08179; NIKKAJI J3.877F; PUBCHEM 96024869; Comment: PrecursorMz=398.200464, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=10 eV Num Peaks: 4 398.2004 999 399.2034 241 400.1981 301 401.2006 84 NAME: Mepacrine; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 398.200464 PRECURSORTYPE: [M-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=YQEZLKZALYSWHR-UHFFFAOYNA-N COLLISIONENERGY: 20 FORMULA: C23H30ClN3O RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00471; CAS 83-89-6; KEGG D08179; NIKKAJI J3.877F; PUBCHEM 96024869; Comment: PrecursorMz=398.200464, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=20 eV Num Peaks: 8 347.2009 21 383.178 160 384.1795 32 385.1747 46 398.2013 999 399.2037 303 400.1985 357 401.2016 83 NAME: Mepacrine; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 398.200464 PRECURSORTYPE: [M-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=YQEZLKZALYSWHR-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C23H30ClN3O RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00472; CAS 83-89-6; KEGG D08179; NIKKAJI J3.877F; PUBCHEM 96024869; Comment: PrecursorMz=398.200464, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 12 269.0475 399 271.0456 129 347.2014 582 348.2038 145 354.139 172 383.1766 741 384.1808 201 385.1735 251 398.2002 999 399.2035 258 400.1989 357 401.2015 89 NAME: Hesperidin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 609.182494 PRECURSORTYPE: [M-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=YQEZLKZALYSWHR-UHFFFAOYNA-N COLLISIONENERGY: 10 FORMULA: C28H34O15 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00488; CAS 520-26-3; CHEBI 28775; KEGG C09755; KNAPSACK C00000970; NIKKAJI J4.480F; PUBCHEM 11943; Comment: PrecursorMz=609.182494, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=10 eV Num Peaks: 6 301.0714 74 302.0751 11 609.1825 999 610.1855 313 611.1877 74 612.1901 11 NAME: Hesperidin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 609.182494 PRECURSORTYPE: [M-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=YQEZLKZALYSWHR-UHFFFAOYNA-N COLLISIONENERGY: 20 FORMULA: C28H34O15 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00489; CAS 520-26-3; CHEBI 28775; KEGG C09755; KNAPSACK C00000970; NIKKAJI J4.480F; PUBCHEM 11943; Comment: PrecursorMz=609.182494, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=20 eV Num Peaks: 7 301.0718 880 302.0751 145 303.0775 21 609.183 999 610.1862 320 611.1894 81 612.1924 12 NAME: Hesperidin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 609.182494 PRECURSORTYPE: [M-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=YQEZLKZALYSWHR-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C28H34O15 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00490; CAS 520-26-3; CHEBI 28775; KEGG C09755; KNAPSACK C00000970; NIKKAJI J4.480F; PUBCHEM 11943; Comment: PrecursorMz=609.182494, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 8 301.0719 999 302.0753 188 303.078 21 325.0722 16 343.0824 16 609.1832 233 610.186 79 611.189 19 NAME: Hesperidin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 609.182494 PRECURSORTYPE: [M-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=YQEZLKZALYSWHR-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C28H34O15 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00491; CAS 520-26-3; CHEBI 28775; KEGG C09755; KNAPSACK C00000970; NIKKAJI J4.480F; PUBCHEM 11943; Comment: PrecursorMz=609.182494, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=40 eV Num Peaks: 7 286.0481 20 301.0717 999 302.0751 177 303.0774 22 325.0721 20 343.0824 23 609.1821 23 NAME: Hesperidin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 609.182494 PRECURSORTYPE: [M-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=YQEZLKZALYSWHR-UHFFFAOYNA-N COLLISIONENERGY: 50 FORMULA: C28H34O15 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00492; CAS 520-26-3; CHEBI 28775; KEGG C09755; KNAPSACK C00000970; NIKKAJI J4.480F; PUBCHEM 11943; Comment: PrecursorMz=609.182494, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=50 eV Num Peaks: 14 125.0242 12 151.0038 17 164.0116 20 242.0584 36 257.0822 46 258.0533 17 283.0614 17 286.0486 121 287.0526 17 301.0721 999 302.0754 190 303.0779 25 325.0718 15 343.0827 21 NAME: Umbelliferone; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 161.024414 PRECURSORTYPE: [M-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=YQEZLKZALYSWHR-UHFFFAOYNA-N COLLISIONENERGY: 10 FORMULA: C9H6O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00498; CAS 93-35-6; CHEBI 27510; KEGG C09315; KNAPSACK C00002503; NIKKAJI J4.673F; PUBCHEM 11506; Comment: PrecursorMz=161.024414, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=10 eV Num Peaks: 2 161.0245 999 162.0278 103 NAME: Umbelliferone; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 161.024414 PRECURSORTYPE: [M-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=YQEZLKZALYSWHR-UHFFFAOYNA-N COLLISIONENERGY: 20 FORMULA: C9H6O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00499; CAS 93-35-6; CHEBI 27510; KEGG C09315; KNAPSACK C00002503; NIKKAJI J4.673F; PUBCHEM 11506; Comment: PrecursorMz=161.024414, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=20 eV Num Peaks: 7 117.0346 33 123.0451 33 133.0293 291 134.0327 24 161.0245 999 162.0278 113 163.0295 10 NAME: Umbelliferone; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 161.024414 PRECURSORTYPE: [M-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=YQEZLKZALYSWHR-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C9H6O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00500; CAS 93-35-6; CHEBI 27510; KEGG C09315; KNAPSACK C00002503; NIKKAJI J4.673F; PUBCHEM 11506; Comment: PrecursorMz=161.024414, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 13 89.0402 88 91.0198 11 95.0506 93 105.0351 115 117.0347 129 118.0379 11 119.0137 11 123.0452 363 124.0485 34 133.0296 999 134.0329 97 161.0248 712 162.0283 73 NAME: Umbelliferone; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 161.024414 PRECURSORTYPE: [M-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=YQEZLKZALYSWHR-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C9H6O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00501; CAS 93-35-6; CHEBI 27510; KEGG C09315; KNAPSACK C00002503; NIKKAJI J4.673F; PUBCHEM 11506; Comment: PrecursorMz=161.024414, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=40 eV Num Peaks: 12 89.0401 333 90.043 46 91.0191 101 95.0506 426 105.035 267 106.0378 54 117.0347 194 123.0452 621 124.0485 62 133.0295 999 134.0327 113 161.0248 280 NAME: Forskolin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 409.223174 PRECURSORTYPE: [M-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(=O)O[C@@H]([C@@H](O)1)[C@@](C)(O3)[C@](O)(C(=O)C[C@](C)(C=C)3)[C@@](C)([C@@H](O)2)[C@]([H])(C(C)(C)CC2)1 INCHI: InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1 INCHIKEY: InChIKey=YQEZLKZALYSWHR-UHFFFAOYNA-N COLLISIONENERGY: 10 FORMULA: C22H34O7 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00540; CAS 66575-29-9; KEGG C09076; KNAPSACK C00003416; NIKKAJI J22.273I; PUBCHEM 11268; Comment: PrecursorMz=409.223174, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=10 eV Num Peaks: 10 153.0923 15 275.1652 13 291.1605 14 331.1913 35 349.2019 167 350.2053 40 367.2122 23 409.2233 999 410.2265 259 411.2289 41 NAME: Forskolin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 409.223174 PRECURSORTYPE: [M-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(=O)O[C@@H]([C@@H](O)1)[C@@](C)(O3)[C@](O)(C(=O)C[C@](C)(C=C)3)[C@@](C)([C@@H](O)2)[C@]([H])(C(C)(C)CC2)1 INCHI: InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1 INCHIKEY: InChIKey=YQEZLKZALYSWHR-UHFFFAOYNA-N COLLISIONENERGY: 20 FORMULA: C22H34O7 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00541; CAS 66575-29-9; KEGG C09076; KNAPSACK C00003416; NIKKAJI J22.273I; PUBCHEM 11268; Comment: PrecursorMz=409.223174, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=20 eV Num Peaks: 41 123.0458 32 125.0611 35 139.0762 68 153.092 466 154.0952 46 179.1066 26 180.0793 62 181.0865 44 191.1432 20 195.1023 41 205.1234 117 207.139 24 213.113 26 232.1106 41 235.1339 45 253.1448 22 261.1499 72 263.1646 54 271.171 74 273.15 36 275.1654 254 276.1689 54 277.1812 49 280.1322 29 289.1806 23 291.1604 112 292.1631 24 293.1762 195 294.1798 30 313.1817 175 314.185 27 331.192 392 332.1954 110 349.2025 999 350.2059 192 351.2085 25 367.2128 341 368.216 77 409.2237 559 410.2267 145 411.2309 27 NAME: Forskolin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 409.223174 PRECURSORTYPE: [M-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(=O)O[C@@H]([C@@H](O)1)[C@@](C)(O3)[C@](O)(C(=O)C[C@](C)(C=C)3)[C@@](C)([C@@H](O)2)[C@]([H])(C(C)(C)CC2)1 INCHI: InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1 INCHIKEY: InChIKey=YELGFTGWJGBAQU-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C22H34O7 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00542; CAS 66575-29-9; KEGG C09076; KNAPSACK C00003416; NIKKAJI J22.273I; PUBCHEM 11268; Comment: PrecursorMz=409.223174, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 44 123.0451 141 124.0516 54 125.0605 125 135.0816 60 139.076 184 151.1119 47 153.0919 999 154.0954 91 161.1337 61 167.1075 66 179.1076 163 180.0787 191 181.0853 64 191.1437 72 192.0785 47 195.1028 58 205.1236 647 206.1261 124 207.1387 74 213.1124 50 215.144 50 217.1236 67 219.1396 51 232.1108 209 235.1342 89 245.1548 58 257.1547 155 261.1497 87 271.1707 119 273.1506 83 275.1655 297 276.1677 57 281.1383 49 291.1598 70 293.1758 238 295.1708 47 313.1811 323 314.1848 92 331.1914 255 332.1958 79 349.2021 326 350.2052 86 367.2127 457 368.2161 96 NAME: Forskolin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 409.223174 PRECURSORTYPE: [M-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(=O)O[C@@H]([C@@H](O)1)[C@@](C)(O3)[C@](O)(C(=O)C[C@](C)(C=C)3)[C@@](C)([C@@H](O)2)[C@]([H])(C(C)(C)CC2)1 INCHI: InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1 INCHIKEY: InChIKey=YELGFTGWJGBAQU-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C22H34O7 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00543; CAS 66575-29-9; KEGG C09076; KNAPSACK C00003416; NIKKAJI J22.273I; PUBCHEM 11268; Comment: PrecursorMz=409.223174, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=40 eV Num Peaks: 36 95.0505 69 97.0662 70 121.0651 61 122.0373 94 123.0448 273 124.052 81 125.0968 170 135.0811 159 137.0969 106 139.0763 346 151.0763 96 153.0921 999 154.0947 71 161.1336 192 163.1122 103 167.108 87 173.0965 65 179.1081 182 180.079 102 191.1444 70 192.0785 68 205.1234 685 206.1268 134 207.1388 74 209.1185 61 215.144 135 217.1226 90 219.1379 81 232.1105 164 257.1549 218 271.1706 65 275.1647 75 295.1697 59 313.1811 141 331.1912 63 367.2129 170 NAME: Cochlioquinone A; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 531.296344 PRECURSORTYPE: [M-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=YELGFTGWJGBAQU-UHFFFAOYNA-N COLLISIONENERGY: 20 FORMULA: C30H44O8 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00549; CAS 32450-25-2; CHEMSPIDER 476820; PUBCHEM 547841; Comment: PrecursorMz=531.296344, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=20 eV Num Peaks: 6 471.2756 56 472.2799 16 531.2965 999 532.3001 317 533.3035 68 534.306 10 NAME: Cochlioquinone A; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 531.296344 PRECURSORTYPE: [M-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=YELGFTGWJGBAQU-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C30H44O8 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00550; CAS 32450-25-2; CHEMSPIDER 476820; PUBCHEM 547841; Comment: PrecursorMz=531.296344, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 11 471.2751 532 472.2794 167 473.2874 68 474.2924 24 489.2856 34 490.2902 10 531.2966 999 532.2993 347 533.309 149 534.3127 40 535.3144 12 NAME: Cochlioquinone A; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 531.296344 PRECURSORTYPE: [M-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=YELGFTGWJGBAQU-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C30H44O8 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00551; CAS 32450-25-2; CHEMSPIDER 476820; PUBCHEM 547841; Comment: PrecursorMz=531.296344, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=40 eV Num Peaks: 17 247.0985 10 249.1098 13 376.1923 11 387.2184 27 403.2119 19 414.2053 14 455.2822 30 471.2759 999 472.2795 317 473.2895 126 474.2942 31 489.2881 36 490.2892 24 531.2971 202 532.3008 64 533.3111 41 534.3145 14 NAME: Cochlioquinone A; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 531.296344 PRECURSORTYPE: [M-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=YELGFTGWJGBAQU-UHFFFAOYNA-N COLLISIONENERGY: 50 FORMULA: C30H44O8 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00552; CAS 32450-25-2; CHEMSPIDER 476820; PUBCHEM 547841; Comment: PrecursorMz=531.296344, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=50 eV Num Peaks: 22 191.0348 56 219.1031 27 221.1182 39 233.0819 17 247.098 55 248.1053 114 249.1122 35 265.1075 20 387.218 43 403.2131 37 404.2172 15 414.205 95 415.2089 24 453.2657 25 454.2709 15 455.2814 97 456.2855 35 471.2757 999 472.2793 335 473.2871 77 474.2917 23 489.2858 16 NAME: Lapachol; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 241.087024 PRECURSORTYPE: [M-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)2 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,8H2,1-2H4 INCHIKEY: InChIKey=YELGFTGWJGBAQU-UHFFFAOYNA-N COLLISIONENERGY: 10 FORMULA: C15H14O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00563; CAS 84-79-8; KEGG C10366; KNAPSACK C00002835; NIKKAJI J4.900J; PUBCHEM 12553; Comment: PrecursorMz=241.087024, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=10 eV Num Peaks: 4 186.0323 14 241.0875 999 242.0909 157 243.0951 15 NAME: Lapachol; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 241.087034 PRECURSORTYPE: [M-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)3 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,8H2,1-2H5 INCHIKEY: InChIKey=YELGFTGWJGBAQU-UHFFFAOYNA-N COLLISIONENERGY: 20 FORMULA: C15H14O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00564; CAS 84-79-9; KEGG C10366; KNAPSACK C00002835; NIKKAJI J4.900J; PUBCHEM 12554; Comment: PrecursorMz=241.087034, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=20 eV Num Peaks: 11 186.0327 669 187.0358 77 198.0327 10 213.0924 83 214.0962 11 222.0689 15 223.0768 45 226.064 71 241.0876 999 242.0908 160 243.0951 19 NAME: Lapachol; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 241.087044 PRECURSORTYPE: [M-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)4 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,8H2,1-2H6 INCHIKEY: InChIKey=YELGFTGWJGBAQU-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C15H14O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00565; CAS 84-79-10; KEGG C10366; KNAPSACK C00002835; NIKKAJI J4.900J; PUBCHEM 12555; Comment: PrecursorMz=241.087044, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 19 145.0287 14 158.0369 22 186.0318 999 187.0352 123 188.0377 12 197.0607 18 198.0681 65 199.0395 10 208.0523 12 213.0917 114 214.0947 19 218.0219 13 222.0684 14 223.0755 22 225.0551 79 226.063 154 227.0664 23 241.0867 111 242.0897 19 NAME: Lapachol; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 241.087054 PRECURSORTYPE: [M-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)5 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,8H2,1-2H7 INCHIKEY: InChIKey=YELGFTGWJGBAQU-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C15H14O7 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00566; CAS 84-79-11; KEGG C10366; KNAPSACK C00002835; NIKKAJI J4.900J; PUBCHEM 12556; Comment: PrecursorMz=241.087054, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=40 eV Num Peaks: 33 116.0265 33 145.0293 119 146.0332 11 158.0371 48 159.0436 15 169.0654 17 171.0448 59 173.0246 25 179.0501 22 186.0323 999 187.0358 136 188.0393 16 195.0446 36 196.0524 12 197.0609 551 198.0673 168 199.0403 86 200.0456 17 206.0736 12 207.0455 11 208.0525 31 209.0599 20 211.0761 58 213.092 66 214.0957 20 221.0608 20 222.0675 12 225.0557 731 226.0612 146 227.0647 22 239.0716 38 240.0766 11 241.086 12 NAME: Lapachol; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 241.087064 PRECURSORTYPE: [M-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)6 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,8H2,1-2H8 INCHIKEY: InChIKey=YELGFTGWJGBAQU-UHFFFAOYNA-N COLLISIONENERGY: 50 FORMULA: C15H14O8 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00567; CAS 84-79-12; KEGG C10366; KNAPSACK C00002835; NIKKAJI J4.900J; PUBCHEM 12557; Comment: PrecursorMz=241.087064, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=50 eV Num Peaks: 31 88.0318 12 101.0401 21 116.0269 71 145.0292 115 158.0375 29 159.0445 16 167.0493 12 169.0654 65 171.045 214 172.0486 25 179.05 48 180.0562 14 182.0374 41 183.0814 12 186.032 129 187.0365 15 195.045 162 196.0513 34 197.0606 999 197.1067 22 198.0644 172 199.0402 68 200.0441 12 208.0519 17 209.0607 20 210.0328 16 211.0765 74 223.042 12 225.0557 273 226.0588 40 239.0702 15 NAME: Quercitrin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 447.093284 PRECURSORTYPE: [M-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=YELGFTGWJGBAQU-UHFFFAOYNA-N COLLISIONENERGY: 10 FORMULA: C21H20O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00583; CAS 522-12-3; CHEBI 17558; KEGG C01750; KNAPSACK C00005374; NIKKAJI J1.578D; PUBCHEM 4883; Comment: PrecursorMz=447.093284, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=10 eV Num Peaks: 5 301.0353 10 447.0936 999 447.1976 11 448.0968 234 449.0988 46 NAME: Quercitrin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 447.093284 PRECURSORTYPE: [M-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=YELGFTGWJGBAQU-UHFFFAOYNA-N COLLISIONENERGY: 20 FORMULA: C21H20O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00584; CAS 522-12-3; CHEBI 17558; KEGG C01750; KNAPSACK C00005374; NIKKAJI J1.578D; PUBCHEM 4883; Comment: PrecursorMz=447.093284, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=20 eV Num Peaks: 7 300.0267 152 301.0343 189 302.0378 35 447.0926 999 447.1703 13 448.096 229 449.098 52 NAME: Quercitrin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 447.093284 PRECURSORTYPE: [M-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=YELGFTGWJGBAQU-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C21H20O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00585; CAS 522-12-3; CHEBI 17558; KEGG C01750; KNAPSACK C00005374; NIKKAJI J1.578D; PUBCHEM 4883; Comment: PrecursorMz=447.093284, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 12 151.0041 13 178.9989 14 255.0295 11 271.0243 16 300.0278 999 300.1104 11 301.0349 789 302.0381 126 303.0411 21 447.0937 217 448.0968 59 449.1003 14 NAME: Quercitrin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 447.093284 PRECURSORTYPE: [M-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=USSIQXCVUWKGNF-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C21H20O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00586; CAS 522-12-3; CHEBI 17558; KEGG C01750; KNAPSACK C00005374; NIKKAJI J1.578D; PUBCHEM 4883; Comment: PrecursorMz=447.093284, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=40 eV Num Peaks: 17 151.0039 42 163.0036 14 178.9986 37 243.0298 25 245.0458 15 254.0215 12 255.0301 88 256.0337 14 271.025 155 272.0305 37 273.0401 23 283.0252 24 300.0278 999 300.1006 11 301.0345 477 302.0377 84 303.0402 15 NAME: Quercitrin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 447.093284 PRECURSORTYPE: [M-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=USSIQXCVUWKGNF-UHFFFAOYNA-N COLLISIONENERGY: 50 FORMULA: C21H20O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00587; CAS 522-12-3; CHEBI 17558; KEGG C01750; KNAPSACK C00005374; NIKKAJI J1.578D; PUBCHEM 4883; Comment: PrecursorMz=447.093284, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=50 eV Num Peaks: 50 107.014 10 108.0216 13 109.0298 18 121.0295 20 135.0088 18 148.0163 22 149.0243 15 151.0037 140 152.0081 21 163.0036 64 164.0107 26 169.0141 20 178.9985 66 180.0026 11 187.0401 14 190.999 12 192.0066 18 201.0556 17 203.0343 11 211.04 33 215.0352 15 216.0425 26 226.0268 21 227.0346 55 228.0401 15 229.0502 28 239.0341 16 240.0397 11 243.0296 228 244.0345 40 245.0448 85 246.0483 15 254.0219 53 255.0298 468 256.0332 71 257.0403 21 271.0246 999 271.0885 11 272.029 172 273.0383 55 274.0422 10 283.0247 50 284.0298 15 299.0197 31 300.0272 889 300.0802 11 301.0336 304 301.0957 12 302.0364 55 303.0393 11 NAME: Rutin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 609.146104 PRECURSORTYPE: [M-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=USSIQXCVUWKGNF-UHFFFAOYNA-N COLLISIONENERGY: 10 FORMULA: C27H30O16 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00593; CAS 153-18-4; CHEBI 28527; KEGG C05625; KNAPSACK C00005413; NIKKAJI J818D; PUBCHEM 7941; Comment: PrecursorMz=609.146104, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=10 eV Num Peaks: 4 609.1463 999 610.1495 303 611.1518 77 612.1547 12 NAME: Rutin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 609.146104 PRECURSORTYPE: [M-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=USSIQXCVUWKGNF-UHFFFAOYNA-N COLLISIONENERGY: 20 FORMULA: C27H30O16 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00594; CAS 153-18-4; CHEBI 28527; KEGG C05625; KNAPSACK C00005413; NIKKAJI J818D; PUBCHEM 7941; Comment: PrecursorMz=609.146104, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=20 eV Num Peaks: 4 609.1457 999 610.149 297 611.1512 75 612.1535 13 NAME: Rutin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 609.146104 PRECURSORTYPE: [M-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=USSIQXCVUWKGNF-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C27H30O16 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00595; CAS 153-18-4; CHEBI 28527; KEGG C05625; KNAPSACK C00005413; NIKKAJI J818D; PUBCHEM 7941; Comment: PrecursorMz=609.146104, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 7 300.0273 81 301.0345 88 302.0384 14 609.1454 999 610.1489 307 611.1508 78 612.1543 14 NAME: Rutin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 609.146104 PRECURSORTYPE: [M-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=USSIQXCVUWKGNF-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C27H30O16 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00596; CAS 153-18-4; CHEBI 28527; KEGG C05625; KNAPSACK C00005413; NIKKAJI J818D; PUBCHEM 7941; Comment: PrecursorMz=609.146104, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=40 eV Num Peaks: 12 151.0036 11 178.9987 18 300.0274 999 300.1073 11 301.0343 564 302.0376 90 303.0401 13 343.0458 20 609.1458 703 610.1492 215 611.1515 55 612.1549 12 NAME: Rutin; LC-ESI-QTOF; MS2; [M-H]-; CE PRECURSORMZ: 609.146104 PRECURSORTYPE: [M-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=USSIQXCVUWKGNF-UHFFFAOYNA-N COLLISIONENERGY: 50 FORMULA: C27H30O16 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank FIO00597; CAS 153-18-4; CHEBI 28527; KEGG C05625; KNAPSACK C00005413; NIKKAJI J818D; PUBCHEM 7941; Comment: PrecursorMz=609.146104, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=50 eV Num Peaks: 10 151.0034 15 178.9983 18 255.0298 26 271.0247 49 272.0307 17 300.0275 999 301.0337 373 302.037 59 609.146 38 610.1494 11 NAME: steviolmonoside; LC-ESI-QQ; MS2; CE PRECURSORMZ: 479 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC 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(C4(OC(O5)C(C(C(C5CO)O)O)O)3)CC(C4)(C2([H])CC3)CCC(C2(C)1)(C(C)(C(O)=O)CCC1)[H] INCHI: InChI=1S/C26H40O8/c1-14-11-25-9-5-16-23(2,7-4-8-24(16,3)22(31)32)17(25)6-10-26(14,13-25)34-21-20(30)19(29)18(28)15(12-27)33-21/h15-21,27-30H,1,4-13H2,2-3H3,(H,31,32)/t15-,16+,17+,18-,19+,20-,21+,23-,24-,25-,26+/m1/s1 INCHIKEY: InChIKey=USSIQXCVUWKGNF-UHFFFAOYNA-N COLLISIONENERGY: 20.0 FORMULA: C26H40O8 RETENTIONTIME: 3.912 IONMODE: Negative Links: MassBank FU000295; CHEMSPIDER 10216322; Comment: PrecursorMz=479, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20.0 V Num Peaks: 5 316.4 23 317 653 478.3 196 479 999 479.5 62 NAME: steviolmonoside; LC-ESI-QQ; MS2; CE PRECURSORMZ: 479 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC 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(C4(OC(O5)C(C(C(C5CO)O)O)O)3)CC(C4)(C2([H])CC3)CCC(C2(C)1)(C(C)(C(O)=O)CCC1)[H] INCHI: InChI=1S/C26H40O8/c1-14-11-25-9-5-16-23(2,7-4-8-24(16,3)22(31)32)17(25)6-10-26(14,13-25)34-21-20(30)19(29)18(28)15(12-27)33-21/h15-21,27-30H,1,4-13H2,2-3H3,(H,31,32)/t15-,16+,17+,18-,19+,20-,21+,23-,24-,25-,26+/m1/s1 INCHIKEY: InChIKey=USSIQXCVUWKGNF-UHFFFAOYNA-N COLLISIONENERGY: 40.0 FORMULA: C26H40O8 RETENTIONTIME: 3.925 IONMODE: Negative Links: MassBank FU000296; CHEMSPIDER 10216322; Comment: PrecursorMz=479, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=40.0 V Num Peaks: 5 316.5 76 317.1 999 478.3 14 478.9 123 479.7 15 NAME: steviolmonoside; LC-ESI-QQ; MS2; CE PRECURSORMZ: 479 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC 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(C4(OC(O5)C(C(C(C5CO)O)O)O)3)CC(C4)(C2([H])CC3)CCC(C2(C)1)(C(C)(C(O)=O)CCC1)[H] INCHI: InChI=1S/C26H40O8/c1-14-11-25-9-5-16-23(2,7-4-8-24(16,3)22(31)32)17(25)6-10-26(14,13-25)34-21-20(30)19(29)18(28)15(12-27)33-21/h15-21,27-30H,1,4-13H2,2-3H3,(H,31,32)/t15-,16+,17+,18-,19+,20-,21+,23-,24-,25-,26+/m1/s1 INCHIKEY: InChIKey=USSIQXCVUWKGNF-UHFFFAOYNA-N COLLISIONENERGY: 60.0 FORMULA: C26H40O8 RETENTIONTIME: 3.919 IONMODE: Negative Links: MassBank FU000297; CHEMSPIDER 10216322; Comment: PrecursorMz=479, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=60.0 V Num Peaks: 17 300.1 50 304.3 40 316.8 999 317.5 291 373.8 36 376.5 22 394.5 50 411.5 24 427.2 26 431.3 62 436.3 21 481.2 27 482.7 29 483.6 53 486.3 38 493.3 25 499.3 22 NAME: steviolbioside; LC-ESI-QQ; MS2; CE PRECURSORMZ: 641 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC 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)(C1OC(O6)C(O)C(C(O)C(CO)6)O)C(C(CO)OC1OC(C4)(C(=C)5)CCC(C43C5)([H])C(C(CC3)2[H])(C)CCCC2(C)C(O)=O)O INCHI: InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(40)41)19(31)6-10-32(15,14-31)45-27-25(23(38)21(36)17(13-34)43-27)44-26-24(39)22(37)20(35)16(12-33)42-26/h16-27,33-39H,1,4-14H2,2-3H3,(H,40,41)/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1 INCHIKEY: InChIKey=USSIQXCVUWKGNF-UHFFFAOYNA-N COLLISIONENERGY: 20.0 FORMULA: C32H50O13 RETENTIONTIME: 5.434 IONMODE: Negative Links: MassBank FU000298; CHEMSPIDER 10209449; Comment: PrecursorMz=641, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20.0 V Num Peaks: 4 478.9 40 640.2 351 640.9 999 641.4 31 NAME: steviolbioside; LC-ESI-QQ; MS2; CE PRECURSORMZ: 641 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC 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)(C1OC(O6)C(O)C(C(O)C(CO)6)O)C(C(CO)OC1OC(C4)(C(=C)5)CCC(C43C5)([H])C(C(CC3)2[H])(C)CCCC2(C)C(O)=O)O INCHI: InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(40)41)19(31)6-10-32(15,14-31)45-27-25(23(38)21(36)17(13-34)43-27)44-26-24(39)22(37)20(35)16(12-33)42-26/h16-27,33-39H,1,4-14H2,2-3H3,(H,40,41)/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1 INCHIKEY: InChIKey=USSIQXCVUWKGNF-UHFFFAOYNA-N COLLISIONENERGY: 40.0 FORMULA: C32H50O13 RETENTIONTIME: 5.427 IONMODE: Negative Links: MassBank FU000299; CHEMSPIDER 10209449; Comment: PrecursorMz=641, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=40.0 V Num Peaks: 6 317 75 478.3 66 478.9 428 640.1 148 640.8 999 641.5 232 NAME: steviolbioside; LC-ESI-QQ; MS2; CE PRECURSORMZ: 641 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC 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)(C1OC(O6)C(O)C(C(O)C(CO)6)O)C(C(CO)OC1OC(C4)(C(=C)5)CCC(C43C5)([H])C(C(CC3)2[H])(C)CCCC2(C)C(O)=O)O INCHI: InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(40)41)19(31)6-10-32(15,14-31)45-27-25(23(38)21(36)17(13-34)43-27)44-26-24(39)22(37)20(35)16(12-33)42-26/h16-27,33-39H,1,4-14H2,2-3H3,(H,40,41)/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1 INCHIKEY: InChIKey=USSIQXCVUWKGNF-UHFFFAOYNA-N COLLISIONENERGY: 60.0 FORMULA: C32H50O13 RETENTIONTIME: 5.461 IONMODE: Negative Links: MassBank FU000300; CHEMSPIDER 10209449; Comment: PrecursorMz=641, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=60.0 V Num Peaks: 9 316.4 27 316.9 999 317.6 157 413.2 36 461 84 478.2 154 479 468 479.6 44 640.9 29 NAME: rubusoside; LC-ESI-QQ; MS2; CE PRECURSORMZ: 641 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC 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)(O)C(C(OC(OC(C6)(C2)C(=C)CC(C3)2C(C6)([H])C(C4)(C(C(C)(C(=O)OC(O5)C(C(C(C(CO)5)O)O)O)CC4)([H])C3)C)1)CO)O INCHI: InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(41)44-26-24(39)22(37)20(35)16(12-33)42-26)19(31)6-10-32(15,14-31)45-27-25(40)23(38)21(36)17(13-34)43-27/h16-27,33-40H,1,4-14H2,2-3H3/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1 INCHIKEY: InChIKey=USSIQXCVUWKGNF-UHFFFAOYNA-N COLLISIONENERGY: 20.0 FORMULA: C32H50O13 RETENTIONTIME: 6.04 IONMODE: Negative Links: MassBank FU000301; CHEMSPIDER 23334893; Comment: PrecursorMz=641, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20.0 V Num Peaks: 6 478.2 71 478.9 999 496.3 15 497 45 640.1 68 640.9 157 NAME: rubusoside; LC-ESI-QQ; MS2; CE PRECURSORMZ: 641 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC 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)(O)C(C(OC(OC(C6)(C2)C(=C)CC(C3)2C(C6)([H])C(C4)(C(C(C)(C(=O)OC(O5)C(C(C(C(CO)5)O)O)O)CC4)([H])C3)C)1)CO)O INCHI: InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(41)44-26-24(39)22(37)20(35)16(12-33)42-26)19(31)6-10-32(15,14-31)45-27-25(40)23(38)21(36)17(13-34)43-27/h16-27,33-40H,1,4-14H2,2-3H3/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1 INCHIKEY: InChIKey=MYWUZJCMWCOHBA-VIFPVBQESA-N COLLISIONENERGY: 40.0 FORMULA: C32H50O13 RETENTIONTIME: 6.054 IONMODE: Negative Links: MassBank FU000302; CHEMSPIDER 23334893; Comment: PrecursorMz=641, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=40.0 V Num Peaks: 5 317.1 66 478.3 89 478.9 999 497 22 640.8 40 NAME: rubusoside; LC-ESI-QQ; MS2; CE PRECURSORMZ: 641 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC 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)(O)C(C(OC(OC(C6)(C2)C(=C)CC(C3)2C(C6)([H])C(C4)(C(C(C)(C(=O)OC(O5)C(C(C(C(CO)5)O)O)O)CC4)([H])C3)C)1)CO)O INCHI: InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(41)44-26-24(39)22(37)20(35)16(12-33)42-26)19(31)6-10-32(15,14-31)45-27-25(40)23(38)21(36)17(13-34)43-27/h16-27,33-40H,1,4-14H2,2-3H3/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1 INCHIKEY: InChIKey=MYWUZJCMWCOHBA-VIFPVBQESA-N COLLISIONENERGY: 60.0 FORMULA: C32H50O13 RETENTIONTIME: 6.107 IONMODE: Negative Links: MassBank FU000303; CHEMSPIDER 23334893; Comment: PrecursorMz=641, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=60.0 V Num Peaks: 5 316.6 122 317.2 999 317.7 41 478.6 525 479.3 375 NAME: dulcoside B; LC-ESI-QQ; MS2; CE PRECURSORMZ: 787 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC 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)(=O)C(C)(C7)C([H])(C6(CC7)C)CCC(C1)(C([H])56)CC(C(CC5)(OC(O3)C(OC(O4)C(O)C(O)C(O)C(C)4)C(C(C3CO)O)OC(O2)C(O)C(C(O)C2CO)O)1)=C INCHI: InChI=1S/C38H60O17/c1-16-12-37-10-6-20-35(3,8-5-9-36(20,4)34(48)49)21(37)7-11-38(16,15-37)55-33-30(54-31-27(46)25(44)22(41)17(2)50-31)29(24(43)19(14-40)52-33)53-32-28(47)26(45)23(42)18(13-39)51-32/h17-33,39-47H,1,5-15H2,2-4H3,(H,48,49)/t17-,18+,19+,20-,21-,22-,23+,24+,25+,26-,27+,28+,29-,30+,31-,32-,33-,35+,36+,37+,38-/m0/s1 INCHIKEY: InChIKey=MYWUZJCMWCOHBA-VIFPVBQESA-N COLLISIONENERGY: 20.0 FORMULA: C38H60O17 RETENTIONTIME: 7.338 IONMODE: Negative Links: MassBank FU000304; CHEMSPIDER 24606166; Comment: PrecursorMz=787, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20.0 V Num Peaks: 5 785.8 19 786.3 597 787.2 999 787.8 97 788.6 20 NAME: dulcoside B; LC-ESI-QQ; MS2; CE PRECURSORMZ: 787 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC 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)(=O)C(C)(C7)C([H])(C6(CC7)C)CCC(C1)(C([H])56)CC(C(CC5)(OC(O3)C(OC(O4)C(O)C(O)C(O)C(C)4)C(C(C3CO)O)OC(O2)C(O)C(C(O)C2CO)O)1)=C INCHI: InChI=1S/C38H60O17/c1-16-12-37-10-6-20-35(3,8-5-9-36(20,4)34(48)49)21(37)7-11-38(16,15-37)55-33-30(54-31-27(46)25(44)22(41)17(2)50-31)29(24(43)19(14-40)52-33)53-32-28(47)26(45)23(42)18(13-39)51-32/h17-33,39-47H,1,5-15H2,2-4H3,(H,48,49)/t17-,18+,19+,20-,21-,22-,23+,24+,25+,26-,27+,28+,29-,30+,31-,32-,33-,35+,36+,37+,38-/m0/s1 INCHIKEY: InChIKey=MYWUZJCMWCOHBA-VIFPVBQESA-N COLLISIONENERGY: 40.0 FORMULA: C38H60O17 RETENTIONTIME: 7.27 IONMODE: Negative Links: MassBank FU000305; CHEMSPIDER 24606166; Comment: PrecursorMz=787, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=40.0 V Num Peaks: 15 317.2 19 413.2 12 478.9 20 606.3 10 607.3 22 624.3 93 625.1 200 625.7 11 640.7 40 641.5 16 785.6 10 786.3 339 787 999 787.8 250 788.6 29 NAME: dulcoside B; LC-ESI-QQ; MS2; CE PRECURSORMZ: 787 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC 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)(=O)C(C)(C7)C([H])(C6(CC7)C)CCC(C1)(C([H])56)CC(C(CC5)(OC(O3)C(OC(O4)C(O)C(O)C(O)C(C)4)C(C(C3CO)O)OC(O2)C(O)C(C(O)C2CO)O)1)=C INCHI: InChI=1S/C38H60O17/c1-16-12-37-10-6-20-35(3,8-5-9-36(20,4)34(48)49)21(37)7-11-38(16,15-37)55-33-30(54-31-27(46)25(44)22(41)17(2)50-31)29(24(43)19(14-40)52-33)53-32-28(47)26(45)23(42)18(13-39)51-32/h17-33,39-47H,1,5-15H2,2-4H3,(H,48,49)/t17-,18+,19+,20-,21-,22-,23+,24+,25+,26-,27+,28+,29-,30+,31-,32-,33-,35+,36+,37+,38-/m0/s1 INCHIKEY: InChIKey=MYWUZJCMWCOHBA-VIFPVBQESA-N COLLISIONENERGY: 60.0 FORMULA: C38H60O17 RETENTIONTIME: 7.284 IONMODE: Negative Links: MassBank FU000306; CHEMSPIDER 24606166; Comment: PrecursorMz=787, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=60.0 V Num Peaks: 22 316.6 239 317.3 446 370.7 27 371.5 11 387.2 17 412.3 39 413 262 413.6 12 460.6 115 461.4 59 478.3 106 479 999 479.6 64 606 12 606.6 51 607.3 28 624.4 222 625.2 425 626.1 15 640.3 13 641.1 28 787.2 25 NAME: dulcoside A; LC-ESI-QQ; MS2; CE PRECURSORMZ: 787 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC 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(C7)C(C)(C(C6)([H])C(C7)(C)C([H])(C2(C6)3)CCC(OC(O5)C(C(C(C5CO)O)O)OC(O4)C(C(C(O)C(C)4)O)O)(C3)C(=C)C2)C(=O)OC(C1O)OC(CO)C(C1O)O INCHI: InChI=1S/C38H60O17/c1-16-12-37-10-6-20-35(3,8-5-9-36(20,4)34(49)54-32-29(48)26(45)23(42)18(13-39)51-32)21(37)7-11-38(16,15-37)55-33-30(27(46)24(43)19(14-40)52-33)53-31-28(47)25(44)22(41)17(2)50-31/h17-33,39-48H,1,5-15H2,2-4H3/t17-,18+,19+,20-,21-,22-,23+,24+,25+,26-,27-,28+,29+,30+,31-,32-,33-,35+,36+,37+,38-/m0/s1 INCHIKEY: InChIKey=MYWUZJCMWCOHBA-VIFPVBQESA-N COLLISIONENERGY: 20.0 FORMULA: C38H60O17 RETENTIONTIME: 7.802 IONMODE: Negative Links: MassBank FU000307; CHEMSPIDER 24606167; Comment: PrecursorMz=787, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20.0 V Num Peaks: 7 624.2 213 624.9 999 625.5 150 626.3 14 786.3 182 787.2 212 787.8 10 NAME: dulcoside A; LC-ESI-QQ; MS2; CE PRECURSORMZ: 787 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC 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(C7)C(C)(C(C6)([H])C(C7)(C)C([H])(C2(C6)3)CCC(OC(O5)C(C(C(C5CO)O)O)OC(O4)C(C(C(O)C(C)4)O)O)(C3)C(=C)C2)C(=O)OC(C1O)OC(CO)C(C1O)O INCHI: InChI=1S/C38H60O17/c1-16-12-37-10-6-20-35(3,8-5-9-36(20,4)34(49)54-32-29(48)26(45)23(42)18(13-39)51-32)21(37)7-11-38(16,15-37)55-33-30(27(46)24(43)19(14-40)52-33)53-31-28(47)25(44)22(41)17(2)50-31/h17-33,39-48H,1,5-15H2,2-4H3/t17-,18+,19+,20-,21-,22-,23+,24+,25+,26-,27-,28+,29+,30+,31-,32-,33-,35+,36+,37+,38-/m0/s1 INCHIKEY: InChIKey=MYWUZJCMWCOHBA-VIFPVBQESA-N COLLISIONENERGY: 40.0 FORMULA: C38H60O17 RETENTIONTIME: 7.795 IONMODE: Negative Links: MassBank FU000308; CHEMSPIDER 24606167; Comment: PrecursorMz=787, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=40.0 V Num Peaks: 9 317.2 16 478.7 27 624.2 236 624.9 999 625.5 211 626.4 11 786.2 52 787 173 787.6 49 NAME: dulcoside A; LC-ESI-QQ; MS2; CE PRECURSORMZ: 787 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC 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(C7)C(C)(C(C6)([H])C(C7)(C)C([H])(C2(C6)3)CCC(OC(O5)C(C(C(C5CO)O)O)OC(O4)C(C(C(O)C(C)4)O)O)(C3)C(=C)C2)C(=O)OC(C1O)OC(CO)C(C1O)O INCHI: InChI=1S/C38H60O17/c1-16-12-37-10-6-20-35(3,8-5-9-36(20,4)34(49)54-32-29(48)26(45)23(42)18(13-39)51-32)21(37)7-11-38(16,15-37)55-33-30(27(46)24(43)19(14-40)52-33)53-31-28(47)25(44)22(41)17(2)50-31/h17-33,39-48H,1,5-15H2,2-4H3/t17-,18+,19+,20-,21-,22-,23+,24+,25+,26-,27-,28+,29+,30+,31-,32-,33-,35+,36+,37+,38-/m0/s1 INCHIKEY: InChIKey=MYWUZJCMWCOHBA-VIFPVBQESA-N COLLISIONENERGY: 60.0 FORMULA: C38H60O17 RETENTIONTIME: 7.869 IONMODE: Negative Links: MassBank FU000309; CHEMSPIDER 24606167; Comment: PrecursorMz=787, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=60.0 V Num Peaks: 18 316.7 82 317.3 432 358.9 36 371.5 29 413.1 48 413.8 90 460.5 70 461.2 147 462.9 38 478.4 280 479.1 999 479.7 127 624.4 460 625.1 837 625.8 78 641.3 22 651.7 19 787.1 43 NAME: rebaudioside B; LC-ESI-QQ; MS2; CE PRECURSORMZ: 803 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC 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)(=O)C(C)(C7)C([H])(C6)C(CC7)(C(C2(C6)1)([H])CCC(OC(C3OC(O5)C(O)C(C(O)C(CO)5)O)OC(C(C3OC(O4)C(O)C(C(C(CO)4)O)O)O)CO)(C2)C(=C)C1)C INCHI: InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(49)50)21(37)6-10-38(16,15-37)56-33-30(55-32-28(48)26(46)23(43)18(13-40)52-32)29(24(44)19(14-41)53-33)54-31-27(47)25(45)22(42)17(12-39)51-31/h17-33,39-48H,1,4-15H2,2-3H3,(H,49,50)/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27-,28-,29+,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1 INCHIKEY: InChIKey=MYWUZJCMWCOHBA-VIFPVBQESA-N COLLISIONENERGY: 20.0 FORMULA: C38H60O18 RETENTIONTIME: 8.141 IONMODE: Negative Links: MassBank FU000310; CHEMSPIDER 10216323; Comment: PrecursorMz=803, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20.0 V Num Peaks: 4 802.2 453 803.1 999 803.8 77 804.7 25 NAME: rebaudioside B; LC-ESI-QQ; MS2; CE PRECURSORMZ: 803 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC 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)(=O)C(C)(C7)C([H])(C6)C(CC7)(C(C2(C6)1)([H])CCC(OC(C3OC(O5)C(O)C(C(O)C(CO)5)O)OC(C(C3OC(O4)C(O)C(C(C(CO)4)O)O)O)CO)(C2)C(=C)C1)C INCHI: InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(49)50)21(37)6-10-38(16,15-37)56-33-30(55-32-28(48)26(46)23(43)18(13-40)52-32)29(24(44)19(14-41)53-33)54-31-27(47)25(45)22(42)17(12-39)51-31/h17-33,39-48H,1,4-15H2,2-3H3,(H,49,50)/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27-,28-,29+,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1 INCHIKEY: InChIKey=MYWUZJCMWCOHBA-VIFPVBQESA-N COLLISIONENERGY: 40.0 FORMULA: C38H60O18 RETENTIONTIME: 7.932 IONMODE: Negative Links: MassBank FU000311; CHEMSPIDER 10216323; Comment: PrecursorMz=803, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=40.0 V Num Peaks: 11 317.1 31 412.7 10 479 11 623.2 12 640.3 96 641.2 133 801.6 15 802.3 470 803.1 999 803.8 122 804.6 34 NAME: rebaudioside B; LC-ESI-QQ; MS2; CE PRECURSORMZ: 803 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC 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)(=O)C(C)(C7)C([H])(C6)C(CC7)(C(C2(C6)1)([H])CCC(OC(C3OC(O5)C(O)C(C(O)C(CO)5)O)OC(C(C3OC(O4)C(O)C(C(C(CO)4)O)O)O)CO)(C2)C(=C)C1)C INCHI: InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(49)50)21(37)6-10-38(16,15-37)56-33-30(55-32-28(48)26(46)23(43)18(13-40)52-32)29(24(44)19(14-41)53-33)54-31-27(47)25(45)22(42)17(12-39)51-31/h17-33,39-48H,1,4-15H2,2-3H3,(H,49,50)/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27-,28-,29+,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1 INCHIKEY: InChIKey=MYWUZJCMWCOHBA-VIFPVBQESA-N COLLISIONENERGY: 60.0 FORMULA: C38H60O18 RETENTIONTIME: 8.067 IONMODE: Negative Links: MassBank FU000312; CHEMSPIDER 10216323; Comment: PrecursorMz=803, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=60.0 V Num Peaks: 31 316.5 83 317.1 999 317.8 70 318.5 11 331.2 16 371 22 372.3 19 373.1 60 412.4 121 413.1 471 413.7 36 414.7 10 424.9 14 431 10 442.9 32 460.8 158 461.5 54 478.4 284 479.1 991 479.8 62 480.6 23 622.3 19 623.1 41 623.9 12 640.1 99 640.7 550 641.4 286 642.2 46 802.5 49 803.3 86 804.3 20 NAME: rebaudioside G; LC-ESI-QQ; MS2; CE PRECURSORMZ: 803 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC 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(C5=C)(C4)(OC(O6)C(O)C(OC(O7)C(O)C(C(O)C7CO)O)C(O)C6CO)CCC(C(C5)41)(C(C)(C2)C(C(C(=O)OC(C3O)OC(CO)C(C3O)O)(CC2)C)([H])CC1)[H] INCHI: InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-28(48)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-29(49)30(24(44)19(14-41)53-33)54-31-27(47)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33+,35-,36-,37-,38+/m1/s1 INCHIKEY: InChIKey=MYWUZJCMWCOHBA-VIFPVBQESA-N COLLISIONENERGY: 20.0 FORMULA: C38H60O18 RETENTIONTIME: 9.333 IONMODE: Negative Links: MassBank FU000313; CHEMSPIDER 10212342; Comment: PrecursorMz=803, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20.0 V Num Peaks: 7 640.1 184 640.8 999 641.4 146 642.5 13 802.2 88 803.1 213 803.7 21 NAME: rebaudioside G; LC-ESI-QQ; MS2; CE PRECURSORMZ: 803 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC 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(C5=C)(C4)(OC(O6)C(O)C(OC(O7)C(O)C(C(O)C7CO)O)C(O)C6CO)CCC(C(C5)41)(C(C)(C2)C(C(C(=O)OC(C3O)OC(CO)C(C3O)O)(CC2)C)([H])CC1)[H] INCHI: InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-28(48)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-29(49)30(24(44)19(14-41)53-33)54-31-27(47)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33+,35-,36-,37-,38+/m1/s1 INCHIKEY: InChIKey=MYWUZJCMWCOHBA-VIFPVBQESA-N COLLISIONENERGY: 40.0 FORMULA: C38H60O18 RETENTIONTIME: 9.488 IONMODE: Negative Links: MassBank FU000314; CHEMSPIDER 10212342; Comment: PrecursorMz=803, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=40.0 V Num Peaks: 7 478.9 31 640.2 160 640.8 999 641.4 164 642.4 13 802 14 803 21 NAME: rebaudioside G; LC-ESI-QQ; MS2; CE PRECURSORMZ: 803 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC 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(C5=C)(C4)(OC(O6)C(O)C(OC(O7)C(O)C(C(O)C7CO)O)C(O)C6CO)CCC(C(C5)41)(C(C)(C2)C(C(C(=O)OC(C3O)OC(CO)C(C3O)O)(CC2)C)([H])CC1)[H] INCHI: InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-28(48)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-29(49)30(24(44)19(14-41)53-33)54-31-27(47)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33+,35-,36-,37-,38+/m1/s1 INCHIKEY: InChIKey=MYWUZJCMWCOHBA-VIFPVBQESA-N COLLISIONENERGY: 60.0 FORMULA: C38H60O18 RETENTIONTIME: 9.4 IONMODE: Negative Links: MassBank FU000315; CHEMSPIDER 10212342; Comment: PrecursorMz=803, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=60.0 V Num Peaks: 12 317.1 230 317.7 24 460.3 37 461 187 461.6 20 478.3 198 479 999 479.7 33 480.5 13 640.3 116 641.1 299 641.8 18 NAME: stevioside; LC-ESI-QQ; MS2; CE PRECURSORMZ: 803 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC 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(C7)C(C)(C(C6)([H])C(C7)(C)C(C5)(C(C2)(C6)CC(C(C5)(OC(O4)C(C(C(O)C(CO)4)O)OC(O3)C(O)C(C(O)C(CO)3)O)2)=C)[H])C(=O)OC(C1O)OC(CO)C(C1O)O INCHI: InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1 INCHIKEY: InChIKey=DQCKKXVULJGBQN-XFWGSAIBSA-N COLLISIONENERGY: 20.0 FORMULA: C38H60O18 RETENTIONTIME: 10.828 IONMODE: Negative Links: MassBank FU000316; CHEMSPIDER 390625; Comment: PrecursorMz=803, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20.0 V Num Peaks: 4 640.2 271 640.9 999 641.4 47 803.1 16 NAME: stevioside; LC-ESI-QQ; MS2; CE PRECURSORMZ: 803 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC 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(C7)C(C)(C(C6)([H])C(C7)(C)C(C5)(C(C2)(C6)CC(C(C5)(OC(O4)C(C(C(O)C(CO)4)O)OC(O3)C(O)C(C(O)C(CO)3)O)2)=C)[H])C(=O)OC(C1O)OC(CO)C(C1O)O INCHI: InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1 INCHIKEY: InChIKey=DQCKKXVULJGBQN-XFWGSAIBSA-N COLLISIONENERGY: 40.0 FORMULA: C38H60O18 RETENTIONTIME: 10.861 IONMODE: Negative Links: MassBank FU000317; CHEMSPIDER 390625; Comment: PrecursorMz=803, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=40.0 V Num Peaks: 4 479.1 13 640.2 201 640.9 999 641.4 43 NAME: stevioside; LC-ESI-QQ; MS2; CE PRECURSORMZ: 803 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC 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(C7)C(C)(C(C6)([H])C(C7)(C)C(C5)(C(C2)(C6)CC(C(C5)(OC(O4)C(C(C(O)C(CO)4)O)OC(O3)C(O)C(C(O)C(CO)3)O)2)=C)[H])C(=O)OC(C1O)OC(CO)C(C1O)O INCHI: InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1 INCHIKEY: InChIKey=DQCKKXVULJGBQN-XFWGSAIBSA-N COLLISIONENERGY: 60.0 FORMULA: C38H60O18 RETENTIONTIME: 10.956 IONMODE: Negative Links: MassBank FU000318; CHEMSPIDER 390625; Comment: PrecursorMz=803, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=60.0 V Num Peaks: 14 316.5 22 317.2 270 370.9 15 460.3 10 460.9 78 461.6 14 478.3 119 479 999 479.6 50 480.5 14 640.3 366 641 855 641.7 105 642.6 14 NAME: rebaudioside C; LC-ESI-QQ; MS2; CE PRECURSORMZ: 949 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC Quadro Micro API, Waters Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University License: CC BY-SA SMILES: [H]C(C8)(C(C([H])(C4)C(C8)(C3)CC(C(OC(C5OC(O7)C(C(C(O)C7C)O)O)OC(CO)C(C(OC(C(O)6)OC(CO)C(O)C6O)5)O)(C4)3)=C)(C)2)C(CCC2)(C)C(=O)OC(C(O)1)OC(C(O)C(O)1)CO INCHI: InChI=1S/C44H70O22/c1-17-12-43-10-6-22-41(3,8-5-9-42(22,4)40(58)65-38-33(57)30(54)26(50)20(14-46)61-38)23(43)7-11-44(17,16-43)66-39-35(64-36-31(55)28(52)24(48)18(2)59-36)34(27(51)21(15-47)62-39)63-37-32(56)29(53)25(49)19(13-45)60-37/h18-39,45-57H,1,5-16H2,2-4H3/t18-,19+,20+,21+,22-,23-,24-,25+,26+,27+,28+,29-,30-,31+,32+,33+,34-,35+,36-,37-,38-,39-,41+,42+,43+,44-/m0/s1 INCHIKEY: InChIKey=DQCKKXVULJGBQN-XFWGSAIBSA-N COLLISIONENERGY: 20.0 FORMULA: C44H70O22 RETENTIONTIME: 12.609 IONMODE: Negative Links: MassBank FU000319; CHEMSPIDER 24606168; Comment: PrecursorMz=949, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20.0 V Num Peaks: 7 786.3 390 787.1 999 787.8 69 947.8 38 948.4 610 949.4 855 950 38 NAME: rebaudioside C; LC-ESI-QQ; MS2; CE PRECURSORMZ: 949 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC Quadro Micro API, Waters Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University License: CC BY-SA SMILES: [H]C(C8)(C(C([H])(C4)C(C8)(C3)CC(C(OC(C5OC(O7)C(C(C(O)C7C)O)O)OC(CO)C(C(OC(C(O)6)OC(CO)C(O)C6O)5)O)(C4)3)=C)(C)2)C(CCC2)(C)C(=O)OC(C(O)1)OC(C(O)C(O)1)CO INCHI: InChI=1S/C44H70O22/c1-17-12-43-10-6-22-41(3,8-5-9-42(22,4)40(58)65-38-33(57)30(54)26(50)20(14-46)61-38)23(43)7-11-44(17,16-43)66-39-35(64-36-31(55)28(52)24(48)18(2)59-36)34(27(51)21(15-47)62-39)63-37-32(56)29(53)25(49)19(13-45)60-37/h18-39,45-57H,1,5-16H2,2-4H3/t18-,19+,20+,21+,22-,23-,24-,25+,26+,27+,28+,29-,30-,31+,32+,33+,34-,35+,36-,37-,38-,39-,41+,42+,43+,44-/m0/s1 INCHIKEY: InChIKey=DQCKKXVULJGBQN-XFWGSAIBSA-N COLLISIONENERGY: 40.0 FORMULA: C44H70O22 RETENTIONTIME: 12.643 IONMODE: Negative Links: MassBank FU000320; CHEMSPIDER 24606168; Comment: PrecursorMz=949, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=40.0 V Num Peaks: 3 786.3 370 787.1 999 787.7 111 NAME: rebaudioside C; LC-ESI-QQ; MS2; CE PRECURSORMZ: 949 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC Quadro Micro API, Waters Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University License: CC BY-SA SMILES: [H]C(C8)(C(C([H])(C4)C(C8)(C3)CC(C(OC(C5OC(O7)C(C(C(O)C7C)O)O)OC(CO)C(C(OC(C(O)6)OC(CO)C(O)C6O)5)O)(C4)3)=C)(C)2)C(CCC2)(C)C(=O)OC(C(O)1)OC(C(O)C(O)1)CO INCHI: InChI=1S/C44H70O22/c1-17-12-43-10-6-22-41(3,8-5-9-42(22,4)40(58)65-38-33(57)30(54)26(50)20(14-46)61-38)23(43)7-11-44(17,16-43)66-39-35(64-36-31(55)28(52)24(48)18(2)59-36)34(27(51)21(15-47)62-39)63-37-32(56)29(53)25(49)19(13-45)60-37/h18-39,45-57H,1,5-16H2,2-4H3/t18-,19+,20+,21+,22-,23-,24-,25+,26+,27+,28+,29-,30-,31+,32+,33+,34-,35+,36-,37-,38-,39-,41+,42+,43+,44-/m0/s1 INCHIKEY: InChIKey=DQCKKXVULJGBQN-XFWGSAIBSA-N COLLISIONENERGY: 60.0 FORMULA: C44H70O22 RETENTIONTIME: 12.616 IONMODE: Negative Links: MassBank FU000321; CHEMSPIDER 24606168; Comment: PrecursorMz=949, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=60.0 V Num Peaks: 21 316.6 17 317.2 160 412.3 13 413 120 413.6 24 443.1 10 461 49 478.4 46 479.1 229 479.8 13 606.3 37 607.1 99 624.3 266 625 999 625.7 97 626.4 10 640.5 144 641.3 131 786.3 368 787.2 799 787.8 156 NAME: rebaudioside F; LC-ESI-QQ; MS2; CE PRECURSORMZ: 935 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC 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)7)(C(OC(O8)C(O)C(C(O)C8)O)C(OC7CO)OC(C2)(C(=C)6)CC(C6)(C5)C(C(C3)(C)C([H])(C5)C(C(OC(C4O)OC(C(O)C4O)CO)=O)(CC3)C)(C2)[H])OC(O1)C(C(O)C(O)C(CO)1)O INCHI: InChI=1S/C43H68O22/c1-17-11-42-9-5-22-40(2,7-4-8-41(22,3)39(57)64-37-32(56)29(53)26(50)20(13-45)60-37)23(42)6-10-43(17,16-42)65-38-34(63-35-30(54)24(48)18(47)15-58-35)33(27(51)21(14-46)61-38)62-36-31(55)28(52)25(49)19(12-44)59-36/h18-38,44-56H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24+,25-,26-,27-,28+,29+,30-,31-,32-,33+,34-,35+,36+,37+,38+,40-,41-,42-,43+/m1/s1 INCHIKEY: InChIKey=DQCKKXVULJGBQN-XFWGSAIBSA-N COLLISIONENERGY: 20.0 FORMULA: C43H68O22 RETENTIONTIME: 13.347 IONMODE: Negative Links: MassBank FU000322; CHEMSPIDER 24606169; Comment: PrecursorMz=935, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20.0 V Num Peaks: 8 771.8 25 772.4 509 773.2 999 773.8 117 933.8 67 934.4 492 935.3 712 936 39 NAME: rebaudioside F; LC-ESI-QQ; MS2; CE PRECURSORMZ: 935 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC 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)7)(C(OC(O8)C(O)C(C(O)C8)O)C(OC7CO)OC(C2)(C(=C)6)CC(C6)(C5)C(C(C3)(C)C([H])(C5)C(C(OC(C4O)OC(C(O)C4O)CO)=O)(CC3)C)(C2)[H])OC(O1)C(C(O)C(O)C(CO)1)O INCHI: InChI=1S/C43H68O22/c1-17-11-42-9-5-22-40(2,7-4-8-41(22,3)39(57)64-37-32(56)29(53)26(50)20(13-45)60-37)23(42)6-10-43(17,16-42)65-38-34(63-35-30(54)24(48)18(47)15-58-35)33(27(51)21(14-46)61-38)62-36-31(55)28(52)25(49)19(12-44)59-36/h18-38,44-56H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24+,25-,26-,27-,28+,29+,30-,31-,32-,33+,34-,35+,36+,37+,38+,40-,41-,42-,43+/m1/s1 INCHIKEY: InChIKey=DQCKKXVULJGBQN-XFWGSAIBSA-N COLLISIONENERGY: 40.0 FORMULA: C43H68O22 RETENTIONTIME: 13.441 IONMODE: Negative Links: MassBank FU000323; CHEMSPIDER 24606169; Comment: PrecursorMz=935, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=40.0 V Num Peaks: 5 771.8 31 772.4 582 773.2 999 773.9 70 774.6 16 NAME: rebaudioside F; LC-ESI-QQ; MS2; CE PRECURSORMZ: 935 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC 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)7)(C(OC(O8)C(O)C(C(O)C8)O)C(OC7CO)OC(C2)(C(=C)6)CC(C6)(C5)C(C(C3)(C)C([H])(C5)C(C(OC(C4O)OC(C(O)C4O)CO)=O)(CC3)C)(C2)[H])OC(O1)C(C(O)C(O)C(CO)1)O INCHI: InChI=1S/C43H68O22/c1-17-11-42-9-5-22-40(2,7-4-8-41(22,3)39(57)64-37-32(56)29(53)26(50)20(13-45)60-37)23(42)6-10-43(17,16-42)65-38-34(63-35-30(54)24(48)18(47)15-58-35)33(27(51)21(14-46)61-38)62-36-31(55)28(52)25(49)19(12-44)59-36/h18-38,44-56H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24+,25-,26-,27-,28+,29+,30-,31-,32-,33+,34-,35+,36+,37+,38+,40-,41-,42-,43+/m1/s1 INCHIKEY: InChIKey=DQCKKXVULJGBQN-XFWGSAIBSA-N COLLISIONENERGY: 60.0 FORMULA: C43H68O22 RETENTIONTIME: 13.495 IONMODE: Negative Links: MassBank FU000324; CHEMSPIDER 24606169; Comment: PrecursorMz=935, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=60.0 V Num Peaks: 25 316.6 32 317.2 295 412.2 20 412.9 166 413.6 38 442.6 17 443.4 13 449.2 14 460.9 53 478.3 63 479 338 479.6 57 592.3 19 593.1 63 609.9 27 610.5 562 611.4 439 612.2 17 640.2 125 641 337 641.7 64 772.2 271 773 999 773.7 262 774.4 15 NAME: rebaudioside A; 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: [H]C(C821)(C(C)(C6([H])CC8)CCCC(C)(C(=O)OC(C(O)7)OC(C(O)C(O)7)CO)6)CCC(OC(O4)C(OC(C(O)5)OC(C(O)C5O)CO)C(C(O)C4CO)OC(C(O)3)OC(CO)C(O)C(O)3)(C(=C)C2)C1 INCHI: InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 INCHIKEY: InChIKey=DQCKKXVULJGBQN-XFWGSAIBSA-N COLLISIONENERGY: 20.0 FORMULA: C44H70O23 RETENTIONTIME: 19.037 IONMODE: Negative Links: MassBank FU000325; CHEMSPIDER 5294031; Comment: PrecursorMz=965, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20.0 V Num Peaks: 8 801.9 14 802.5 514 803.4 932 804 118 964 78 964.6 718 965.6 999 966.2 120 NAME: rebaudioside A; 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: [H]C(C821)(C(C)(C6([H])CC8)CCCC(C)(C(=O)OC(C(O)7)OC(C(O)C(O)7)CO)6)CCC(OC(O4)C(OC(C(O)5)OC(C(O)C5O)CO)C(C(O)C4CO)OC(C(O)3)OC(CO)C(O)C(O)3)(C(=C)C2)C1 INCHI: InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 INCHIKEY: InChIKey=DQCKKXVULJGBQN-XFWGSAIBSA-N COLLISIONENERGY: 40.0 FORMULA: C44H70O23 RETENTIONTIME: 18.087 IONMODE: Negative Links: MassBank FU000326; CHEMSPIDER 5294031; Comment: PrecursorMz=965, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=40.0 V Num Peaks: 4 802 33 802.6 587 803.4 999 804.2 38 NAME: rebaudioside A; 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: [H]C(C821)(C(C)(C6([H])CC8)CCCC(C)(C(=O)OC(C(O)7)OC(C(O)C(O)7)CO)6)CCC(OC(O4)C(OC(C(O)5)OC(C(O)C5O)CO)C(C(O)C4CO)OC(C(O)3)OC(CO)C(O)C(O)3)(C(=C)C2)C1 INCHI: InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 INCHIKEY: InChIKey=DQCKKXVULJGBQN-XFWGSAIBSA-N COLLISIONENERGY: 60.0 FORMULA: C44H70O23 RETENTIONTIME: 17.912 IONMODE: Negative Links: MassBank FU000327; CHEMSPIDER 5294031; Comment: PrecursorMz=965, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=60.0 V Num Peaks: 20 316.6 19 317.3 228 317.9 18 412.4 19 413.1 116 413.7 26 443.4 20 460.6 11 461.4 31 478.5 48 479.3 141 622.8 56 623.7 32 640.5 335 641.3 695 642 119 801.9 26 802.5 665 803.5 999 804.2 163 NAME: rebaudioside A; 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: [H]C(C821)(C(C)(C6([H])CC8)CCCC(C)(C(=O)OC(C(O)7)OC(C(O)C(O)7)CO)6)CCC(OC(O4)C(OC(C(O)5)OC(C(O)C5O)CO)C(C(O)C4CO)OC(C(O)3)OC(CO)C(O)C(O)3)(C(=C)C2)C1 INCHI: InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 INCHIKEY: InChIKey=DQCKKXVULJGBQN-XFWGSAIBSA-N COLLISIONENERGY: 80.0 FORMULA: C44H70O23 RETENTIONTIME: 18.02 IONMODE: Negative Links: MassBank FU000328; CHEMSPIDER 5294031; Comment: PrecursorMz=965, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=80.0 V Num Peaks: 29 316.8 221 317.5 746 318.1 26 331.8 15 359.3 12 360.1 12 370.7 14 371.7 18 372.8 36 373.7 36 400.8 12 412.7 232 413.6 381 424.8 12 443 20 443.8 13 460.4 28 461.1 155 461.8 54 478.6 558 479.5 999 480.1 49 622.6 30 623.5 17 640.2 79 640.8 363 641.8 396 642.6 14 803.6 11 NAME: rebaudioside E; 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: C(O)C(C1O)OC(OC(C8O)C(OC(CO)C(O)8)OC(C2)(C3)C(CC2(C4)C(C(C5)(C(C(C(OC(C(OC(C7O)OC(C(C(O)7)O)CO)6)OC(CO)C(C6O)O)=O)(CC5)C)(C4)[H])C)([H])C3)=C)C(C1O)O INCHI: InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-34(30(55)26(51)20(14-47)62-38)64-36-32(57)28(53)24(49)18(12-45)60-36)23(43)6-10-44(17,16-43)67-39-35(31(56)27(52)21(15-48)63-39)65-37-33(58)29(54)25(50)19(13-46)61-37/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31+,32-,33-,34-,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 INCHIKEY: InChIKey=DQCKKXVULJGBQN-XFWGSAIBSA-N COLLISIONENERGY: 20.0 FORMULA: C44H70O23 RETENTIONTIME: 23.763 IONMODE: Negative Links: MassBank FU000329; CHEMSPIDER 24606170; Comment: PrecursorMz=965, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20.0 V Num Peaks: 9 640.9 49 641.6 17 802.5 26 803.4 54 804.1 33 964.1 270 964.8 536 965.7 999 966.3 79 NAME: rebaudioside E; 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: C(O)C(C1O)OC(OC(C8O)C(OC(CO)C(O)8)OC(C2)(C3)C(CC2(C4)C(C(C5)(C(C(C(OC(C(OC(C7O)OC(C(C(O)7)O)CO)6)OC(CO)C(C6O)O)=O)(CC5)C)(C4)[H])C)([H])C3)=C)C(C1O)O INCHI: InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-34(30(55)26(51)20(14-47)62-38)64-36-32(57)28(53)24(49)18(12-45)60-36)23(43)6-10-44(17,16-43)67-39-35(31(56)27(52)21(15-48)63-39)65-37-33(58)29(54)25(50)19(13-46)61-37/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31+,32-,33-,34-,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 INCHIKEY: InChIKey=QZUDBNBUXVUHMW-UHFFFAOYSA-N COLLISIONENERGY: 40.0 FORMULA: C44H70O23 RETENTIONTIME: 23.952 IONMODE: Negative Links: MassBank FU000330; CHEMSPIDER 24606170; Comment: PrecursorMz=965, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=40.0 V Num Peaks: 12 640.1 56 640.8 999 641.6 592 642.2 61 682.8 21 683.5 10 802.5 97 803.5 216 804.2 19 964.4 149 965.3 228 966.1 184 NAME: rebaudioside E; 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: C(O)C(C1O)OC(OC(C8O)C(OC(CO)C(O)8)OC(C2)(C3)C(CC2(C4)C(C(C5)(C(C(C(OC(C(OC(C7O)OC(C(C(O)7)O)CO)6)OC(CO)C(C6O)O)=O)(CC5)C)(C4)[H])C)([H])C3)=C)C(C1O)O INCHI: InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-34(30(55)26(51)20(14-47)62-38)64-36-32(57)28(53)24(49)18(12-45)60-36)23(43)6-10-44(17,16-43)67-39-35(31(56)27(52)21(15-48)63-39)65-37-33(58)29(54)25(50)19(13-46)61-37/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31+,32-,33-,34-,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 INCHIKEY: InChIKey=QZUDBNBUXVUHMW-UHFFFAOYSA-N COLLISIONENERGY: 60.0 FORMULA: C44H70O23 RETENTIONTIME: 23.898 IONMODE: Negative Links: MassBank FU000331; CHEMSPIDER 24606170; Comment: PrecursorMz=965, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=60.0 V Num Peaks: 12 316.9 26 317.6 98 461.5 29 478.7 183 479.5 246 640 28 640.7 862 641.4 999 642 18 802 12 802.8 65 803.8 52 NAME: rebaudioside I; LC-ESI-QQ; MS2; CE PRECURSORMZ: 1127 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC 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(C9O)OC(C(C(O)9)O)CO)1)(C(OC(C(C8)(C)C(C(C)(CC8)2)([H])CCC(C7)(C3)C2([H])CCC3(C(=C)7)OC(O5)C(C(OC(C6O)OC(CO)C(C6O)O)C(O)C5CO)OC(O4)C(O)C(C(O)C(CO)4)O)=O)OC(C1O)CO)O INCHI: InChI=1S/C50H80O28/c1-18-11-49-9-5-24-47(2,7-4-8-48(24,3)46(68)77-44-37(67)38(29(59)22(15-54)72-44)74-41-34(64)31(61)26(56)19(12-51)69-41)25(49)6-10-50(18,17-49)78-45-40(76-43-36(66)33(63)28(58)21(14-53)71-43)39(30(60)23(16-55)73-45)75-42-35(65)32(62)27(57)20(13-52)70-42/h19-45,51-67H,1,4-17H2,2-3H3/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+,47-,48-,49-,50+/m1/s1 INCHIKEY: InChIKey=QZUDBNBUXVUHMW-UHFFFAOYSA-N COLLISIONENERGY: 40.0 FORMULA: C50H80O28 RETENTIONTIME: 23.743 IONMODE: Negative Links: MassBank FU000332; CHEMSPIDER 24606171; Comment: PrecursorMz=1127, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=40.0 V Num Peaks: 7 801.9 37 802.5 428 803.4 999 804 197 1126.2 13 1127 17 1128 18 NAME: rebaudioside I; LC-ESI-QQ; MS2; CE PRECURSORMZ: 1127 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC 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(C9O)OC(C(C(O)9)O)CO)1)(C(OC(C(C8)(C)C(C(C)(CC8)2)([H])CCC(C7)(C3)C2([H])CCC3(C(=C)7)OC(O5)C(C(OC(C6O)OC(CO)C(C6O)O)C(O)C5CO)OC(O4)C(O)C(C(O)C(CO)4)O)=O)OC(C1O)CO)O INCHI: InChI=1S/C50H80O28/c1-18-11-49-9-5-24-47(2,7-4-8-48(24,3)46(68)77-44-37(67)38(29(59)22(15-54)72-44)74-41-34(64)31(61)26(56)19(12-51)69-41)25(49)6-10-50(18,17-49)78-45-40(76-43-36(66)33(63)28(58)21(14-53)71-43)39(30(60)23(16-55)73-45)75-42-35(65)32(62)27(57)20(13-52)70-42/h19-45,51-67H,1,4-17H2,2-3H3/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+,47-,48-,49-,50+/m1/s1 INCHIKEY: InChIKey=QZUDBNBUXVUHMW-UHFFFAOYSA-N COLLISIONENERGY: 60.0 FORMULA: C50H80O28 RETENTIONTIME: 23.568 IONMODE: Negative Links: MassBank FU000333; CHEMSPIDER 24606171; Comment: PrecursorMz=1127, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=60.0 V Num Peaks: 8 317.3 15 413.2 10 640.5 46 641.4 113 801.9 38 802.6 458 803.5 999 804.2 115 NAME: rebaudioside I; LC-ESI-QQ; MS2; CE PRECURSORMZ: 1127 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC 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(C9O)OC(C(C(O)9)O)CO)1)(C(OC(C(C8)(C)C(C(C)(CC8)2)([H])CCC(C7)(C3)C2([H])CCC3(C(=C)7)OC(O5)C(C(OC(C6O)OC(CO)C(C6O)O)C(O)C5CO)OC(O4)C(O)C(C(O)C(CO)4)O)=O)OC(C1O)CO)O INCHI: InChI=1S/C50H80O28/c1-18-11-49-9-5-24-47(2,7-4-8-48(24,3)46(68)77-44-37(67)38(29(59)22(15-54)72-44)74-41-34(64)31(61)26(56)19(12-51)69-41)25(49)6-10-50(18,17-49)78-45-40(76-43-36(66)33(63)28(58)21(14-53)71-43)39(30(60)23(16-55)73-45)75-42-35(65)32(62)27(57)20(13-52)70-42/h19-45,51-67H,1,4-17H2,2-3H3/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+,47-,48-,49-,50+/m1/s1 INCHIKEY: InChIKey=QZUDBNBUXVUHMW-UHFFFAOYSA-N COLLISIONENERGY: 80.0 FORMULA: C50H80O28 RETENTIONTIME: 23.514 IONMODE: Negative Links: MassBank FU000334; CHEMSPIDER 24606171; Comment: PrecursorMz=1127, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=80.0 V Num Peaks: 27 316.7 221 317.5 642 318 19 371 26 373.3 10 412.8 163 413.8 211 425.3 26 443.7 40 460.7 21 461.5 69 478.3 99 479.1 339 479.9 259 622.4 45 623.2 10 623.7 60 639.6 23 640.4 383 641 58 641.6 999 642.1 38 802 19 802.7 182 803.2 10 803.7 275 804.3 34 NAME: rebaudioside H; LC-ESI-QQ; MS2; CE PRECURSORMZ: 1111 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC 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([H])13)CC(OC(O8)C(C(OC(O9)C(O)C(O)C(O)C9CO)C(O)C8CO)OC(C6O)OC(C)C(C6OC(O7)C(O)C(C(O)C7CO)O)O)(C2)C(=C)CC1(CCC(C(C(=O)OC(O5)C(O)C(C(C5CO)O)O)4C)([H])C(C)3CCC4)2 INCHI: InChI=1S/C50H80O27/c1-18-12-49-10-6-24-47(3,8-5-9-48(24,4)46(67)76-43-36(65)33(62)29(58)22(15-53)71-43)25(49)7-11-50(18,17-49)77-45-40(39(30(59)23(16-54)72-45)74-42-35(64)32(61)28(57)21(14-52)70-42)75-44-37(66)38(26(55)19(2)68-44)73-41-34(63)31(60)27(56)20(13-51)69-41/h19-45,51-66H,1,5-17H2,2-4H3/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-,47+,48+,49+,50-/m0/s1 INCHIKEY: InChIKey=QZUDBNBUXVUHMW-UHFFFAOYSA-N COLLISIONENERGY: 40.0 FORMULA: C50H80O27 RETENTIONTIME: 24.208 IONMODE: Negative Links: MassBank FU000335; CHEMSPIDER 24606172; Comment: PrecursorMz=1111, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=40.0 V Num Peaks: 9 786.8 33 787.8 34 948 38 948.6 569 949.5 999 950.3 84 1110.1 24 1110.9 84 1112 68 NAME: rebaudioside H; LC-ESI-QQ; MS2; CE PRECURSORMZ: 1111 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC 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([H])13)CC(OC(O8)C(C(OC(O9)C(O)C(O)C(O)C9CO)C(O)C8CO)OC(C6O)OC(C)C(C6OC(O7)C(O)C(C(O)C7CO)O)O)(C2)C(=C)CC1(CCC(C(C(=O)OC(O5)C(O)C(C(C5CO)O)O)4C)([H])C(C)3CCC4)2 INCHI: InChI=1S/C50H80O27/c1-18-12-49-10-6-24-47(3,8-5-9-48(24,4)46(67)76-43-36(65)33(62)29(58)22(15-53)71-43)25(49)7-11-50(18,17-49)77-45-40(39(30(59)23(16-54)72-45)74-42-35(64)32(61)28(57)21(14-52)70-42)75-44-37(66)38(26(55)19(2)68-44)73-41-34(63)31(60)27(56)20(13-51)69-41/h19-45,51-66H,1,5-17H2,2-4H3/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-,47+,48+,49+,50-/m0/s1 INCHIKEY: InChIKey=QZUDBNBUXVUHMW-UHFFFAOYSA-N COLLISIONENERGY: 60.0 FORMULA: C50H80O27 RETENTIONTIME: 24.215 IONMODE: Negative Links: MassBank FU000336; CHEMSPIDER 24606172; Comment: PrecursorMz=1111, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=60.0 V Num Peaks: 19 317.3 19 479.3 19 607.1 10 624.6 36 625.5 46 640.4 26 641.4 39 769 13 770.1 17 786.2 45 786.8 159 787.7 207 788.4 15 802.6 30 803.5 34 948.2 373 948.9 992 949.8 999 951.1 15 NAME: rebaudioside H; LC-ESI-QQ; MS2; CE PRECURSORMZ: 1111 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC 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([H])13)CC(OC(O8)C(C(OC(O9)C(O)C(O)C(O)C9CO)C(O)C8CO)OC(C6O)OC(C)C(C6OC(O7)C(O)C(C(O)C7CO)O)O)(C2)C(=C)CC1(CCC(C(C(=O)OC(O5)C(O)C(C(C5CO)O)O)4C)([H])C(C)3CCC4)2 INCHI: InChI=1S/C50H80O27/c1-18-12-49-10-6-24-47(3,8-5-9-48(24,4)46(67)76-43-36(65)33(62)29(58)22(15-53)71-43)25(49)7-11-50(18,17-49)77-45-40(39(30(59)23(16-54)72-45)74-42-35(64)32(61)28(57)21(14-52)70-42)75-44-37(66)38(26(55)19(2)68-44)73-41-34(63)31(60)27(56)20(13-51)69-41/h19-45,51-66H,1,5-17H2,2-4H3/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-,47+,48+,49+,50-/m0/s1 INCHIKEY: InChIKey=QZUDBNBUXVUHMW-UHFFFAOYSA-N COLLISIONENERGY: 80.0 FORMULA: C50H80O27 RETENTIONTIME: 24.282 IONMODE: Negative Links: MassBank FU000337; CHEMSPIDER 24606172; Comment: PrecursorMz=1111, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=80.0 V Num Peaks: 49 316.8 215 317.6 638 318.8 12 371.7 11 373.2 12 373.9 14 412.4 47 413.2 335 414 58 431.7 50 443 17 443.9 20 460.9 187 461.7 100 478.4 135 479 837 479.8 640 493.2 12 497.5 17 501.7 16 588.4 20 606.1 36 606.8 85 607.6 191 608.4 12 610.8 21 623.4 12 623.9 38 624.4 330 625.2 881 625.9 285 640.1 36 640.7 281 641.7 433 642.5 18 668 23 768.5 94 769.1 26 769.7 246 786.1 44 786.6 574 787.8 999 802.6 10 803.5 20 922.1 11 948.4 398 949.3 668 950.1 601 951.2 23 NAME: rebaudioside D; LC-ESI-QQ; MS2; CE PRECURSORMZ: 1127 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC 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(C7)C(C)(C(C(C(OC(O9)C(C(O)C(O)C9CO)OC(C8O)OC(CO)C(O)C8O)=O)(C7)C)([H])6)C(C5(CC6)1)(CCC(C5)(OC(C2OC(O4)C(O)C(O)C(C(CO)4)O)OC(CO)C(O)C2OC(C3O)OC(CO)C(C3O)O)C(C1)=C)[H] INCHI: InChI=1S/C50H80O28/c1-18-11-49-9-5-24-47(2,7-4-8-48(24,3)46(68)77-44-39(34(64)29(59)22(15-54)72-44)75-42-36(66)32(62)27(57)20(13-52)70-42)25(49)6-10-50(18,17-49)78-45-40(76-43-37(67)33(63)28(58)21(14-53)71-43)38(30(60)23(16-55)73-45)74-41-35(65)31(61)26(56)19(12-51)69-41/h19-45,51-67H,1,4-17H2,2-3H3/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+,47-,48-,49-,50+/m1/s1 INCHIKEY: InChIKey=QZUDBNBUXVUHMW-UHFFFAOYSA-N COLLISIONENERGY: 40.0 FORMULA: C50H80O28 RETENTIONTIME: 29.985 IONMODE: Negative Links: MassBank FU000338; CHEMSPIDER 24606173; Comment: PrecursorMz=1127, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=40.0 V Num Peaks: 12 801.9 13 802.5 180 803.4 373 804.1 61 964.6 24 965.6 28 966.4 12 1126.1 344 1126.9 750 1127.4 19 1127.9 999 1128.5 73 NAME: rebaudioside D; LC-ESI-QQ; MS2; CE PRECURSORMZ: 1127 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC 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(C7)C(C)(C(C(C(OC(O9)C(C(O)C(O)C9CO)OC(C8O)OC(CO)C(O)C8O)=O)(C7)C)([H])6)C(C5(CC6)1)(CCC(C5)(OC(C2OC(O4)C(O)C(O)C(C(CO)4)O)OC(CO)C(O)C2OC(C3O)OC(CO)C(C3O)O)C(C1)=C)[H] INCHI: InChI=1S/C50H80O28/c1-18-11-49-9-5-24-47(2,7-4-8-48(24,3)46(68)77-44-39(34(64)29(59)22(15-54)72-44)75-42-36(66)32(62)27(57)20(13-52)70-42)25(49)6-10-50(18,17-49)78-45-40(76-43-37(67)33(63)28(58)21(14-53)71-43)38(30(60)23(16-55)73-45)74-41-35(65)31(61)26(56)19(12-51)69-41/h19-45,51-67H,1,4-17H2,2-3H3/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+,47-,48-,49-,50+/m1/s1 INCHIKEY: InChIKey=QZUDBNBUXVUHMW-UHFFFAOYSA-N COLLISIONENERGY: 60.0 FORMULA: C50H80O28 RETENTIONTIME: 29.992 IONMODE: Negative Links: MassBank FU000339; CHEMSPIDER 24606173; Comment: PrecursorMz=1127, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=60.0 V Num Peaks: 18 317.2 46 413.3 17 478.8 12 479.5 12 622.4 14 623.2 28 623.9 13 640.6 150 641.4 269 642.1 34 802.1 55 802.7 678 803.5 999 804.1 55 964.8 19 966.2 16 1126.8 15 1127.8 17 NAME: rebaudioside D; LC-ESI-QQ; MS2; CE PRECURSORMZ: 1127 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC 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(C7)C(C)(C(C(C(OC(O9)C(C(O)C(O)C9CO)OC(C8O)OC(CO)C(O)C8O)=O)(C7)C)([H])6)C(C5(CC6)1)(CCC(C5)(OC(C2OC(O4)C(O)C(O)C(C(CO)4)O)OC(CO)C(O)C2OC(C3O)OC(CO)C(C3O)O)C(C1)=C)[H] INCHI: InChI=1S/C50H80O28/c1-18-11-49-9-5-24-47(2,7-4-8-48(24,3)46(68)77-44-39(34(64)29(59)22(15-54)72-44)75-42-36(66)32(62)27(57)20(13-52)70-42)25(49)6-10-50(18,17-49)78-45-40(76-43-37(67)33(63)28(58)21(14-53)71-43)38(30(60)23(16-55)73-45)74-41-35(65)31(61)26(56)19(12-51)69-41/h19-45,51-67H,1,4-17H2,2-3H3/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+,47-,48-,49-,50+/m1/s1 INCHIKEY: InChIKey=QZUDBNBUXVUHMW-UHFFFAOYSA-N COLLISIONENERGY: 80.0 FORMULA: C50H80O28 RETENTIONTIME: 29.999 IONMODE: Negative Links: MassBank FU000340; CHEMSPIDER 24606173; Comment: PrecursorMz=1127, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=80.0 V Num Peaks: 28 316.8 171 317.6 424 370.7 20 371.6 12 373.7 19 412.7 114 413.4 249 414 28 424.8 18 425.7 24 442.6 22 443.6 32 460.4 39 461.2 134 461.8 28 478.7 430 479.5 714 622.1 13 622.8 51 623.7 73 640 49 640.7 635 641.5 999 642.2 292 802 28 802.6 169 803.4 225 804.1 109 NAME: rebaudioside M; LC-ESI-QQ; MS2; CE PRECURSORMZ: 1289 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC 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%10CO)(C(C(C(O%10)OC(C(C)(C9)C(C(C)3CC9)(CCC(C4)(C5)C3(CCC4(OC(O7)C(OC(C8O)OC(CO)C(C(O)8)O)C(C(C7CO)O)OC(O6)C(O)C(C(C(CO)6)O)O)C5=C)[H])[H])=O)OC(O2)C(C(C(C2CO)O)O)O)OC(O1)C(C(O)C(O)C(CO)1)O)O INCHI: InChI=1S/C56H90O33/c1-19-11-55-9-5-26-53(2,7-4-8-54(26,3)52(77)88-50-44(86-48-40(75)36(71)30(65)22(14-59)80-48)42(32(67)24(16-61)82-50)84-46-38(73)34(69)28(63)20(12-57)78-46)27(55)6-10-56(19,18-55)89-51-45(87-49-41(76)37(72)31(66)23(15-60)81-49)43(33(68)25(17-62)83-51)85-47-39(74)35(70)29(64)21(13-58)79-47/h20-51,57-76H,1,4-18H2,2-3H3/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+,53-,54-,55-,56+/m1/s1 INCHIKEY: InChIKey=QZUDBNBUXVUHMW-UHFFFAOYSA-N COLLISIONENERGY: 60.0 FORMULA: C56H90O33 RETENTIONTIME: 29.453 IONMODE: Negative Links: MassBank FU000341; CHEMSPIDER 24606174; Comment: PrecursorMz=1289, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=60.0 V Num Peaks: 16 317.3 13 623.3 13 640.6 46 641.4 137 802.4 420 803.3 999 803.9 172 845.4 19 1126.5 18 1127.4 23 1128.3 20 1287.6 23 1288.3 92 1289.3 75 1290.1 108 1290.8 12 NAME: rebaudioside M; LC-ESI-QQ; MS2; CE PRECURSORMZ: 1289 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC 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%10CO)(C(C(C(O%10)OC(C(C)(C9)C(C(C)3CC9)(CCC(C4)(C5)C3(CCC4(OC(O7)C(OC(C8O)OC(CO)C(C(O)8)O)C(C(C7CO)O)OC(O6)C(O)C(C(C(CO)6)O)O)C5=C)[H])[H])=O)OC(O2)C(C(C(C2CO)O)O)O)OC(O1)C(C(O)C(O)C(CO)1)O)O INCHI: InChI=1S/C56H90O33/c1-19-11-55-9-5-26-53(2,7-4-8-54(26,3)52(77)88-50-44(86-48-40(75)36(71)30(65)22(14-59)80-48)42(32(67)24(16-61)82-50)84-46-38(73)34(69)28(63)20(12-57)78-46)27(55)6-10-56(19,18-55)89-51-45(87-49-41(76)37(72)31(66)23(15-60)81-49)43(33(68)25(17-62)83-51)85-47-39(74)35(70)29(64)21(13-58)79-47/h20-51,57-76H,1,4-18H2,2-3H3/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+,53-,54-,55-,56+/m1/s1 INCHIKEY: InChIKey=QZUDBNBUXVUHMW-UHFFFAOYSA-N COLLISIONENERGY: 80.0 FORMULA: C56H90O33 RETENTIONTIME: 29.487 IONMODE: Negative Links: MassBank FU000342; CHEMSPIDER 24606174; Comment: PrecursorMz=1289, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=80.0 V Num Peaks: 24 316.8 45 317.5 179 412.6 64 413.6 108 442.5 13 443.5 20 461.3 38 462 23 478.7 77 479.6 158 480.2 10 622.3 14 623.1 58 623.9 36 639.8 18 640.3 329 641.3 999 641.9 303 682.5 21 683.8 22 802 110 802.7 839 803.7 922 804.3 77 NAME: rebaudioside M; LC-ESI-QQ; MS2; CE PRECURSORMZ: 1289 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC 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%10CO)(C(C(C(O%10)OC(C(C)(C9)C(C(C)3CC9)(CCC(C4)(C5)C3(CCC4(OC(O7)C(OC(C8O)OC(CO)C(C(O)8)O)C(C(C7CO)O)OC(O6)C(O)C(C(C(CO)6)O)O)C5=C)[H])[H])=O)OC(O2)C(C(C(C2CO)O)O)O)OC(O1)C(C(O)C(O)C(CO)1)O)O INCHI: InChI=1S/C56H90O33/c1-19-11-55-9-5-26-53(2,7-4-8-54(26,3)52(77)88-50-44(86-48-40(75)36(71)30(65)22(14-59)80-48)42(32(67)24(16-61)82-50)84-46-38(73)34(69)28(63)20(12-57)78-46)27(55)6-10-56(19,18-55)89-51-45(87-49-41(76)37(72)31(66)23(15-60)81-49)43(33(68)25(17-62)83-51)85-47-39(74)35(70)29(64)21(13-58)79-47/h20-51,57-76H,1,4-18H2,2-3H3/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+,53-,54-,55-,56+/m1/s1 INCHIKEY: InChIKey=QZUDBNBUXVUHMW-UHFFFAOYSA-N COLLISIONENERGY: 100.0 FORMULA: C56H90O33 RETENTIONTIME: 29.682 IONMODE: Negative Links: MassBank FU000343; CHEMSPIDER 24606174; Comment: PrecursorMz=1289, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=100.0 V Num Peaks: 24 315.3 34 318 65 461.3 69 477.5 64 478.5 134 479.7 142 480.9 129 580.4 38 626.3 26 638.2 31 638.9 401 640 61 640.7 708 641.5 999 642.5 734 724.6 26 798.7 28 802.4 135 803.1 424 803.9 91 804.5 30 1128.9 121 1158.5 32 1206.9 28 NAME: rebaudioside N; LC-ESI-QQ; MS2; CE PRECURSORMZ: 1273 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC 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(C1OC(C2OC(C(O)%10)OC(C(O)C(O)%10)C)C(C(OC2OC(C(C9)(C(C8)([H])C(C)(CC9)C(C43C8)([H])CCC(OC(O6)C(C(OC(O7)C(O)C(C(C(CO)7)O)O)C(O)C6CO)OC(C5O)OC(CO)C(C(O)5)O)(C4)C(=C)C3)C)=O)CO)O)O)O INCHI: InChI=1S/C56H90O32/c1-19-12-55-10-6-26-53(3,8-5-9-54(26,4)52(76)87-50-44(85-46-38(72)34(68)28(62)20(2)77-46)42(32(66)24(16-60)81-50)83-47-39(73)35(69)29(63)21(13-57)78-47)27(55)7-11-56(19,18-55)88-51-45(86-49-41(75)37(71)31(65)23(15-59)80-49)43(33(67)25(17-61)82-51)84-48-40(74)36(70)30(64)22(14-58)79-48/h20-51,57-75H,1,5-18H2,2-4H3/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-,53+,54+,55+,56-/m0/s1 INCHIKEY: InChIKey=VHGCDTVCOLNTBX-QGZVFWFLSA-N COLLISIONENERGY: 60.0 FORMULA: C56H90O32 RETENTIONTIME: 36.781 IONMODE: Negative Links: MassBank FU000344; CHEMSPIDER 24606175; Comment: PrecursorMz=1273, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=60.0 V Num Peaks: 16 317.3 15 622.8 13 623.7 18 640.6 88 641.5 126 802.4 432 803.3 999 803.9 228 844.8 11 1110.3 31 1111.3 41 1112.1 39 1271.9 41 1272.7 111 1273.8 134 1274.5 35 NAME: rebaudioside N; LC-ESI-QQ; MS2; CE PRECURSORMZ: 1273 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC 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(C1OC(C2OC(C(O)%10)OC(C(O)C(O)%10)C)C(C(OC2OC(C(C9)(C(C8)([H])C(C)(CC9)C(C43C8)([H])CCC(OC(O6)C(C(OC(O7)C(O)C(C(C(CO)7)O)O)C(O)C6CO)OC(C5O)OC(CO)C(C(O)5)O)(C4)C(=C)C3)C)=O)CO)O)O)O INCHI: InChI=1S/C56H90O32/c1-19-12-55-10-6-26-53(3,8-5-9-54(26,4)52(76)87-50-44(85-46-38(72)34(68)28(62)20(2)77-46)42(32(66)24(16-60)81-50)83-47-39(73)35(69)29(63)21(13-57)78-47)27(55)7-11-56(19,18-55)88-51-45(86-49-41(75)37(71)31(65)23(15-59)80-49)43(33(67)25(17-61)82-51)84-48-40(74)36(70)30(64)22(14-58)79-48/h20-51,57-75H,1,5-18H2,2-4H3/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-,53+,54+,55+,56-/m0/s1 INCHIKEY: InChIKey=VHGCDTVCOLNTBX-QGZVFWFLSA-N COLLISIONENERGY: 80.0 FORMULA: C56H90O32 RETENTIONTIME: 36.774 IONMODE: Negative Links: MassBank FU000345; CHEMSPIDER 24606175; Comment: PrecursorMz=1273, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=80.0 V Num Peaks: 22 316.9 64 317.7 138 412.7 55 413.6 90 425.6 11 443.5 20 460.8 24 461.6 36 478.6 91 479.4 207 480 15 622.3 16 623.1 84 623.8 45 639.9 31 640.6 481 641.5 999 642.1 113 802 99 802.7 629 803.6 770 804.3 166 NAME: rebaudioside N; LC-ESI-QQ; MS2; CE PRECURSORMZ: 1273 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC 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(C1OC(C2OC(C(O)%10)OC(C(O)C(O)%10)C)C(C(OC2OC(C(C9)(C(C8)([H])C(C)(CC9)C(C43C8)([H])CCC(OC(O6)C(C(OC(O7)C(O)C(C(C(CO)7)O)O)C(O)C6CO)OC(C5O)OC(CO)C(C(O)5)O)(C4)C(=C)C3)C)=O)CO)O)O)O INCHI: InChI=1S/C56H90O32/c1-19-12-55-10-6-26-53(3,8-5-9-54(26,4)52(76)87-50-44(85-46-38(72)34(68)28(62)20(2)77-46)42(32(66)24(16-60)81-50)83-47-39(73)35(69)29(63)21(13-57)78-47)27(55)7-11-56(19,18-55)88-51-45(86-49-41(75)37(71)31(65)23(15-59)80-49)43(33(67)25(17-61)82-51)84-48-40(74)36(70)30(64)22(14-58)79-48/h20-51,57-75H,1,5-18H2,2-4H3/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-,53+,54+,55+,56-/m0/s1 INCHIKEY: InChIKey=VHGCDTVCOLNTBX-QGZVFWFLSA-N COLLISIONENERGY: 100.0 FORMULA: C56H90O32 RETENTIONTIME: 36.707 IONMODE: Negative Links: MassBank FU000346; CHEMSPIDER 24606175; Comment: PrecursorMz=1273, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=100.0 V Num Peaks: 15 413 28 413.8 163 462.2 50 478.5 226 479.4 352 480 33 640.3 352 641.2 999 641.9 631 642.5 62 801.8 90 802.8 253 804 86 947.9 74 1006.5 25 NAME: rebaudioside O; LC-ESI-QQ; MS2; CE PRECURSORMZ: 1435 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC 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(C(OC(C%10O)OC(C(C%10OC(O%11)C(O)C(C(C%11CO)O)O)O)C)8)OC(C(C8OC(C9O)OC(C(C9O)O)CO)O)CO)C(C(C17[H])(C)CCCC(C)1C([H])(C6)C(C5)(CC7)CC(C6)(C(=C)5)OC(C(OC(O4)C(O)C(C(C(CO)4)O)O)2)OC(CO)C(O)C(OC(C(O)3)OC(C(O)C3O)CO)2)=O INCHI: InChI=1S/C62H100O37/c1-20-12-61-10-6-28-59(3,29(61)7-11-62(20,19-61)99-57-50(97-54-44(83)40(79)34(73)25(16-66)90-54)48(36(75)27(18-68)92-57)95-53-43(82)39(78)33(72)24(15-65)89-53)8-5-9-60(28,4)58(85)98-56-49(47(35(74)26(17-67)91-56)94-52-42(81)38(77)32(71)23(14-64)88-52)96-55-45(84)46(30(69)21(2)86-55)93-51-41(80)37(76)31(70)22(13-63)87-51/h21-57,63-84H,1,5-19H2,2-4H3/t21-,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-,59+,60+,61+,62-/m0/s1 INCHIKEY: InChIKey=VHGCDTVCOLNTBX-QGZVFWFLSA-N COLLISIONENERGY: 60.0 FORMULA: C62H100O37 RETENTIONTIME: 45.707 IONMODE: Negative Links: MassBank FU000347; CHEMSPIDER 24606176; Comment: PrecursorMz=1435, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=60.0 V Num Peaks: 22 623.6 11 640.4 29 641.3 89 641.9 32 802 19 802.6 516 803.5 999 804.2 114 805 10 1111.3 13 1112.3 12 1272.2 72 1273.2 136 1274.1 95 1274.8 18 1433.1 20 1433.7 237 1434.6 627 1435.1 29 1435.6 712 1436.5 322 1437.3 27 NAME: rebaudioside O; LC-ESI-QQ; MS2; CE PRECURSORMZ: 1435 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC 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(C(OC(C%10O)OC(C(C%10OC(O%11)C(O)C(C(C%11CO)O)O)O)C)8)OC(C(C8OC(C9O)OC(C(C9O)O)CO)O)CO)C(C(C17[H])(C)CCCC(C)1C([H])(C6)C(C5)(CC7)CC(C6)(C(=C)5)OC(C(OC(O4)C(O)C(C(C(CO)4)O)O)2)OC(CO)C(O)C(OC(C(O)3)OC(C(O)C3O)CO)2)=O INCHI: InChI=1S/C62H100O37/c1-20-12-61-10-6-28-59(3,29(61)7-11-62(20,19-61)99-57-50(97-54-44(83)40(79)34(73)25(16-66)90-54)48(36(75)27(18-68)92-57)95-53-43(82)39(78)33(72)24(15-65)89-53)8-5-9-60(28,4)58(85)98-56-49(47(35(74)26(17-67)91-56)94-52-42(81)38(77)32(71)23(14-64)88-52)96-55-45(84)46(30(69)21(2)86-55)93-51-41(80)37(76)31(70)22(13-63)87-51/h21-57,63-84H,1,5-19H2,2-4H3/t21-,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-,59+,60+,61+,62-/m0/s1 INCHIKEY: InChIKey=VHGCDTVCOLNTBX-QGZVFWFLSA-N COLLISIONENERGY: 80.0 FORMULA: C62H100O37 RETENTIONTIME: 45.592 IONMODE: Negative Links: MassBank FU000348; CHEMSPIDER 24606176; Comment: PrecursorMz=1435, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=80.0 V Num Peaks: 19 316.8 10 317.6 36 412.8 14 413.7 22 461.5 14 478.7 22 479.6 31 622.8 27 623.7 41 640 11 640.7 246 641.6 400 642.2 30 802 47 802.6 826 803.1 34 803.7 999 804.4 47 1272.6 16 NAME: rebaudioside O; LC-ESI-QQ; MS2; CE PRECURSORMZ: 1435 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: 2695 HPLC 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(C(OC(C%10O)OC(C(C%10OC(O%11)C(O)C(C(C%11CO)O)O)O)C)8)OC(C(C8OC(C9O)OC(C(C9O)O)CO)O)CO)C(C(C17[H])(C)CCCC(C)1C([H])(C6)C(C5)(CC7)CC(C6)(C(=C)5)OC(C(OC(O4)C(O)C(C(C(CO)4)O)O)2)OC(CO)C(O)C(OC(C(O)3)OC(C(O)C3O)CO)2)=O INCHI: InChI=1S/C62H100O37/c1-20-12-61-10-6-28-59(3,29(61)7-11-62(20,19-61)99-57-50(97-54-44(83)40(79)34(73)25(16-66)90-54)48(36(75)27(18-68)92-57)95-53-43(82)39(78)33(72)24(15-65)89-53)8-5-9-60(28,4)58(85)98-56-49(47(35(74)26(17-67)91-56)94-52-42(81)38(77)32(71)23(14-64)88-52)96-55-45(84)46(30(69)21(2)86-55)93-51-41(80)37(76)31(70)22(13-63)87-51/h21-57,63-84H,1,5-19H2,2-4H3/t21-,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-,59+,60+,61+,62-/m0/s1 INCHIKEY: InChIKey=VHGCDTVCOLNTBX-QGZVFWFLSA-N COLLISIONENERGY: 100.0 FORMULA: C62H100O37 RETENTIONTIME: 45.68 IONMODE: Negative Links: MassBank FU000349; CHEMSPIDER 24606176; Comment: PrecursorMz=1435, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=100.0 V Num Peaks: 16 317.6 74 413.1 61 479 44 479.7 97 623.9 49 635.6 63 640.4 419 641 172 641.9 999 802 298 802.9 220 803.8 503 804.5 117 964.8 38 1332.5 64 1435.2 36 NAME: Naringenin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 271.061194 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=VHGCDTVCOLNTBX-QGZVFWFLSA-N COLLISIONENERGY: 15 FORMULA: C15H12O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PB002401; INCHIKEY FTVWIRXFELQLPI-UHFFFAOYSA-N; KEGG C00509; PUBCHEM CID; Comment: PrecursorMz=271.061194, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=15 eV Num Peaks: 4 119.052 11 151.004 105 177.018 25 271.055 999 NAME: Naringenin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 271.061194 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=VHGCDTVCOLNTBX-QGZVFWFLSA-N COLLISIONENERGY: 25 FORMULA: C15H12O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PB002402; INCHIKEY FTVWIRXFELQLPI-UHFFFAOYSA-N; KEGG C00509; PUBCHEM CID; Comment: PrecursorMz=271.061194, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=25 eV Num Peaks: 13 83.014 14 93.035 86 107.017 170 119.05 492 125.024 15 145.031 13 151.003 999 165.021 51 169.012 22 177.017 151 185.058 9 227.071 31 271.061 425 NAME: Naringenin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 271.061194 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=VHGCDTVCOLNTBX-QGZVFWFLSA-N COLLISIONENERGY: 40 FORMULA: C15H12O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PB002403; INCHIKEY FTVWIRXFELQLPI-UHFFFAOYSA-N; KEGG C00509; PUBCHEM CID; Comment: PrecursorMz=271.061194, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=40 eV Num Peaks: 17 63.025 150 65.004 185 83.013 98 93.034 72 107.016 315 108.024 11 117.036 22 119.05 999 121.029 13 143.052 27 145.031 26 151.004 210 161.062 30 165.02 19 177.017 30 185.058 17 187.037 60 NAME: Naringenin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 271.061194 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=VHGCDTVCOLNTBX-QGZVFWFLSA-N COLLISIONENERGY: 55 FORMULA: C15H12O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PB002404; INCHIKEY FTVWIRXFELQLPI-UHFFFAOYSA-N; KEGG C00509; PUBCHEM CID; Comment: PrecursorMz=271.061194, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=55 eV Num Peaks: 13 63.025 297 65.004 458 68.999 18 83.012 92 93.035 99 107.016 74 108.024 12 115.057 9 117.035 95 119.05 999 143.053 23 145.031 23 187.037 11 NAME: Naringenin chalcone; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 271.061194 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=VHGCDTVCOLNTBX-QGZVFWFLSA-N COLLISIONENERGY: 15 FORMULA: C15H12O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PB002405; INCHIKEY YQHMWTPYORBCMF-ZZXKWVIFSA-N; KEGG C06561; PUBCHEM CID; Comment: PrecursorMz=271.061194, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=15 eV Num Peaks: 4 119.051 19 151.005 166 177.016 26 271.055 999 NAME: Naringenin chalcone; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 271.061194 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=VHGCDTVCOLNTBX-QGZVFWFLSA-N COLLISIONENERGY: 25 FORMULA: C15H12O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PB002406; INCHIKEY YQHMWTPYORBCMF-ZZXKWVIFSA-N; KEGG C06561; PUBCHEM CID; Comment: PrecursorMz=271.061194, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=25 eV Num Peaks: 15 65.004 8 83.013 17 93.035 79 107.016 178 119.05 474 125.024 17 145.031 16 151.002 999 165.02 66 169.012 21 177.017 136 185.058 19 187.038 18 227.071 50 271.061 381 NAME: Naringenin chalcone; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 271.061194 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=VHGCDTVCOLNTBX-QGZVFWFLSA-N COLLISIONENERGY: 40 FORMULA: C15H12O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PB002407; INCHIKEY YQHMWTPYORBCMF-ZZXKWVIFSA-N; KEGG C06561; PUBCHEM CID; Comment: PrecursorMz=271.061194, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=40 eV Num Peaks: 20 63.025 156 65.004 224 83.013 115 93.034 75 107.016 355 108.024 12 109.031 12 117.035 36 119.05 999 121.029 15 133.03 9 137.025 12 143.052 43 145.031 41 151.004 233 161.061 38 165.019 23 177.017 31 185.057 28 187.036 87 NAME: Naringenin chalcone; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 271.061194 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=VHGCDTVCOLNTBX-QGZVFWFLSA-N COLLISIONENERGY: 55 FORMULA: C15H12O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PB002408; INCHIKEY YQHMWTPYORBCMF-ZZXKWVIFSA-N; KEGG C06561; PUBCHEM CID; Comment: PrecursorMz=271.061194, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=55 eV Num Peaks: 14 63.025 305 65.004 546 68.999 25 83.012 105 93.035 105 107.016 87 108.024 12 115.057 14 117.035 135 119.05 999 143.051 30 145.031 31 151.003 12 187.035 12 NAME: Quercetin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 301.035374 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=AFCGFAGUEYAMAO-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C15H10O7 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PB002409; INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N; KEGG C00389; PUBCHEM CID; Comment: PrecursorMz=301.035374, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=15 eV Num Peaks: 3 151.006 31 178.998 39 301.029 999 NAME: Quercetin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 301.035374 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=AFCGFAGUEYAMAO-UHFFFAOYSA-N COLLISIONENERGY: 25 FORMULA: C15H10O7 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PB002410; INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N; KEGG C00389; PUBCHEM CID; Comment: PrecursorMz=301.035374, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=25 eV Num Peaks: 14 107.016 74 121.029 175 125.023 9 149.026 18 151.004 999 163.019 19 169.013 15 178.996 646 193.01 28 229.052 40 245.049 19 257.048 22 273.044 88 301.035 765 NAME: Quercetin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 301.035374 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=AFCGFAGUEYAMAO-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C15H10O7 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PB002411; INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N; KEGG C00389; PUBCHEM CID; Comment: PrecursorMz=301.035374, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=40 eV Num Peaks: 48 63.024 122 65.003 162 83.012 117 93.034 91 95.014 11 96.022 10 107.016 653 108.024 36 109.031 80 120.022 9 121.029 519 124.016 22 125.024 17 133.03 9 135.042 14 136.017 12 139.042 70 145.032 13 147.042 14 148.019 13 149.025 94 151.004 999 152.012 16 159.047 32 161.027 45 163.023 81 164.014 63 169.013 43 173.058 11 175.038 20 177.055 12 178.997 102 183.045 19 185.057 11 187.038 31 193.01 21 199.035 13 201.051 34 203.031 16 205.046 13 211.038 30 227.037 42 229.051 25 243.035 30 245.05 44 255.032 18 273.043 12 301.04 19 NAME: Quercetin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 301.035374 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=AFCGFAGUEYAMAO-UHFFFAOYSA-N COLLISIONENERGY: 55 FORMULA: C15H10O7 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PB002412; INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N; KEGG C00389; PUBCHEM CID; Comment: PrecursorMz=301.035374, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=55 eV Num Peaks: 50 63.024 712 65.003 999 67.019 16 83.012 313 93.033 451 95.014 34 96.021 41 107.016 528 108.024 144 109.031 153 115.057 14 117.034 38 119.015 24 120.023 24 121.03 531 124.016 23 130.042 15 131.05 21 132.022 24 133.029 109 134.037 14 135.045 50 137.025 18 139.041 130 143.052 18 145.032 35 146.038 14 147.044 25 148.019 31 149.026 53 151.005 240 155.053 16 157.034 14 158.04 35 159.048 56 161.027 89 162.035 13 163.009 44 164.014 21 169.019 20 171.046 17 175.038 18 177.056 17 182.036 16 183.043 35 187.038 18 199.036 27 211.039 23 227.035 42 243.034 16 NAME: Resveratrol; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 227.071364 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=AFCGFAGUEYAMAO-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C14H12O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PB002421; INCHIKEY LUKBXSAWLPMMSZ-OWOJBTEDSA-N; KEGG C03582; PUBCHEM CID; Comment: PrecursorMz=227.071364, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=15 eV Num Peaks: 3 158.979 14 185.061 14 227.068 999 NAME: Resveratrol; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 227.071364 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=AFCGFAGUEYAMAO-UHFFFAOYSA-N COLLISIONENERGY: 25 FORMULA: C14H12O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PB002422; INCHIKEY LUKBXSAWLPMMSZ-OWOJBTEDSA-N; KEGG C03582; PUBCHEM CID; Comment: PrecursorMz=227.071364, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=25 eV Num Peaks: 17 107.048 7 114.986 12 117.032 10 119.048 19 130.981 9 141.071 36 143.05 260 145.029 16 157.066 53 159.082 96 181.064 29 182.071 43 183.078 123 184.053 9 185.057 517 225.057 18 227.071 999 NAME: Resveratrol; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 227.071364 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=AFCGFAGUEYAMAO-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C14H12O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PB002423; INCHIKEY LUKBXSAWLPMMSZ-OWOJBTEDSA-N; KEGG C03582; PUBCHEM CID; Comment: PrecursorMz=227.071364, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=40 eV Num Peaks: 17 93.031 16 115.053 142 117.032 133 119.048 79 141.07 28 143.049 999 145.029 13 156.058 27 157.066 42 159.081 41 167.05 16 180.056 27 181.064 61 182.071 57 183.075 35 184.051 15 185.057 79 NAME: Resveratrol; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 227.071364 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=AFCGFAGUEYAMAO-UHFFFAOYSA-N COLLISIONENERGY: 55 FORMULA: C14H12O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PB002424; INCHIKEY LUKBXSAWLPMMSZ-OWOJBTEDSA-N; KEGG C03582; PUBCHEM CID; Comment: PrecursorMz=227.071364, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=55 eV Num Peaks: 24 64.999 10 65.035 24 89.035 9 93.031 133 114.045 12 115.053 821 116.024 27 117.032 460 119.048 195 129.069 7 130.039 6 139.054 20 141.034 43 142.041 18 143.05 999 152.065 8 156.059 29 157.066 26 167.05 39 169.065 18 180.056 70 181.063 31 182.069 10 183.042 24 NAME: Daidzein; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 253.050634 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=AFCGFAGUEYAMAO-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C15H10O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PB002425; INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N; KEGG C10208; PUBCHEM CID; Comment: PrecursorMz=253.050634, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=15 eV Num Peaks: 1 253.046 999 NAME: Daidzein; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 253.050634 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=AFCGFAGUEYAMAO-UHFFFAOYSA-N COLLISIONENERGY: 25 FORMULA: C15H10O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PB002426; INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N; KEGG C10208; PUBCHEM CID; Comment: PrecursorMz=253.050634, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=25 eV Num Peaks: 8 135.031 9 197.068 11 208.062 18 209.068 26 223.048 15 224.054 40 225.062 23 253.046 999 NAME: Daidzein; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 253.050634 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=AFCGFAGUEYAMAO-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C15H10O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PB002427; INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N; KEGG C10208; PUBCHEM CID; Comment: PrecursorMz=253.050634, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=40 eV Num Peaks: 45 65.032 8 89.066 23 91.045 346 104.055 25 105.064 9 116.052 20 117.06 104 123.068 7 127.078 12 132.043 460 133.051 659 135.03 408 141.09 15 143.073 25 152.084 19 153.04 39 154.063 13 155.071 34 159.066 21 160.037 36 167.069 64 168.075 44 169.082 169 179.065 27 180.07 267 181.077 64 182.049 64 183.056 65 185.07 10 195.054 309 196.059 309 197.066 209 207.052 37 208.058 852 209.066 361 210.038 44 211.046 45 213.06 9 223.045 853 224.052 770 225.061 243 226.032 19 251.037 52 252.045 113 253.051 999 NAME: Daidzein; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 253.050634 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=AFCGFAGUEYAMAO-UHFFFAOYSA-N COLLISIONENERGY: 55 FORMULA: C15H10O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PB002428; INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N; KEGG C10208; PUBCHEM CID; Comment: PrecursorMz=253.050634, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=55 eV Num Peaks: 39 63.052 19 65.032 76 67.047 11 77.066 14 89.064 47 91.043 532 92.051 12 93.059 10 95.072 11 104.055 156 105.063 9 107.042 14 116.052 28 117.06 87 127.077 8 129.058 14 130.064 12 132.043 999 133.051 297 135.03 81 141.06 30 143.073 16 152.085 14 153.044 13 154.063 40 155.071 22 167.068 160 168.073 16 169.081 46 180.069 214 182.049 38 183.055 12 195.052 667 196.057 52 197.064 15 208.058 268 223.045 567 224.053 49 251.037 23 NAME: Catechin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 289.071764 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=AFCGFAGUEYAMAO-UHFFFAOYSA-N COLLISIONENERGY: 15 FORMULA: C15H14O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PB002429; INCHIKEY PFTAWBLQPZVEMU-DZGCQCFKSA-N; KEGG C06562; PUBCHEM CID; Comment: PrecursorMz=289.071764, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=15 eV Num Peaks: 8 109.031 8 125.022 19 137.024 13 179.032 26 203.067 18 205.047 31 245.083 140 289.066 999 NAME: Catechin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 289.071764 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=AFCGFAGUEYAMAO-UHFFFAOYSA-N COLLISIONENERGY: 25 FORMULA: C15H14O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PB002430; INCHIKEY PFTAWBLQPZVEMU-DZGCQCFKSA-N; KEGG C06562; PUBCHEM CID; Comment: PrecursorMz=289.071764, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=25 eV Num Peaks: 55 81.031 14 83.011 15 95.049 41 97.029 103 108.022 10 109.031 727 121.028 77 122.036 16 123.043 306 125.022 659 135.044 52 137.024 349 138.031 22 139.04 110 145.03 19 146.037 20 147.045 12 149.024 167 150.031 17 151.039 369 159.047 54 160.053 38 161.061 201 162.033 64 163.041 32 164.012 102 165.019 211 166.026 33 167.034 110 173.06 19 174.034 20 175.042 112 177.052 17 179.031 362 180.04 15 185.059 26 186.065 16 187.036 198 188.044 159 199.07 28 201.066 39 202.057 123 203.065 785 205.044 662 212.044 23 217.08 72 221.081 274 227.071 151 229.05 14 230.058 45 231.031 45 245.083 999 247.062 82 271.063 46 289.071 780 NAME: Catechin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 289.071764 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=NDAUXUAQIAJITI-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C15H14O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PB002431; INCHIKEY PFTAWBLQPZVEMU-DZGCQCFKSA-N; KEGG C06562; PUBCHEM CID; Comment: PrecursorMz=289.071764, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=40 eV Num Peaks: 65 55.019 9 57.034 101 69.033 20 80.023 10 81.031 58 83.01 76 93.033 64 95.047 127 97.028 206 99.045 16 105.036 28 107.051 22 108.022 90 109.03 999 111.045 14 113.061 8 117.034 28 119.049 10 120.02 9 121.028 180 122.036 145 123.043 897 124.014 9 125.022 343 131.048 16 133.028 25 135.044 95 137.024 265 138.031 55 139.04 126 143.049 14 145.029 86 146.038 62 147.045 29 149.024 121 150.031 86 151.039 237 157.066 26 158.038 17 159.045 147 160.053 75 161.06 132 162.032 46 163.04 51 164.012 116 165.018 46 167.035 14 173.058 69 174.032 25 175.07 96 177.052 27 179.032 14 183.044 10 184.049 9 185.056 36 187.036 107 188.043 82 199.068 19 201.05 49 202.057 41 203.064 139 205.045 45 212.044 21 221.078 75 227.07 18 NAME: Catechin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 289.071764 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=NDAUXUAQIAJITI-UHFFFAOYNA-N COLLISIONENERGY: 55 FORMULA: C15H14O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PB002432; INCHIKEY PFTAWBLQPZVEMU-DZGCQCFKSA-N; KEGG C06562; PUBCHEM CID; Comment: PrecursorMz=289.071764, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=55 eV Num Peaks: 61 55.019 68 57.033 317 65.039 16 67.018 22 69.033 142 77.037 11 80.023 29 81.031 91 83.01 147 91.018 16 93.031 149 95.047 142 96.019 14 97.027 193 105.036 57 107.051 25 108.023 298 109.03 999 115.056 10 117.034 88 119.049 14 120.02 19 121.028 150 122.036 289 123.043 660 125.022 77 129.034 7 130.038 19 131.048 35 132.019 10 133.028 39 134.036 24 135.044 114 137.024 163 138.032 13 139.04 57 143.049 14 145.03 97 146.038 48 147.044 27 148.017 21 149.026 47 150.031 67 151.039 39 157.066 17 158.038 45 159.045 188 160.053 29 161.058 33 162.032 22 163.036 18 164.011 35 172.049 12 173.057 86 174.031 16 175.057 44 183.041 14 185.057 10 187.035 44 188.043 15 201.048 26 NAME: Resveratrol; LC-ESI-QQ; MS2; CE PRECURSORMZ: 227.071364 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=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=NDAUXUAQIAJITI-UHFFFAOYNA-N COLLISIONENERGY: 20 FORMULA: C14H12O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PB003661; INCHIKEY LUKBXSAWLPMMSZ-OWOJBTEDSA-N; PUBCHEM CID; Comment: PrecursorMz=227.071364, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20 eV Num Peaks: 26 115 2 117 8 119 12 141 41 143 375 145 20 155 1 156 2 157 76 159 117 161 1 165 3 167 5 168 5 170 2 181 36 182 56 183 174 184 7 185 768 199 3 209 8 212 18 225 28 226 2 227 999 NAME: Resveratrol; LC-ESI-QQ; MS2; CE PRECURSORMZ: 227.071364 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=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=NDAUXUAQIAJITI-UHFFFAOYNA-N COLLISIONENERGY: 25 FORMULA: C14H12O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PB003662; INCHIKEY LUKBXSAWLPMMSZ-OWOJBTEDSA-N; PUBCHEM CID; Comment: PrecursorMz=227.071364, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=25 eV Num Peaks: 37 41 3 93 3 107 1 115 19 117 51 119 21 139 1 140 1 141 34 143 999 145 24 153 1 155 9 156 11 157 105 159 131 161 6 165 1 167 13 168 7 170 9 180 21 181 124 182 159 183 123 184 24 185 631 196 1 197 1 198 1 199 3 208 2 209 3 212 5 225 23 226 2 227 195 NAME: Nicotianamine; LC-ESI-QQ; MS2; CE PRECURSORMZ: 302.135754 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: TSQ 7000 Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany License: CC BY-SA SMILES: C1CN(C1C(=O)O)CCC(C(=O)O)NCCC(C(=O)O)N INCHI: InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1 INCHIKEY: InChIKey=NDAUXUAQIAJITI-UHFFFAOYNA-N COLLISIONENERGY: 20 FORMULA: C12H21N3O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PB003681; INCHIKEY KRGPXXHMOXVMMM-CIUDSAMLSA-N; PUBCHEM CID; Comment: PrecursorMz=302.135754, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20 eV Num Peaks: 37 57 7 70 7 71 11 99 8 100 6 101 4 117 23 128 6 129 5 140 25 151 1 157 4 182 103 183 9 184 11 186 42 197 1 200 43 201 32 202 1 212 103 213 9 214 1 223 1 231 1 240 87 241 10 256 6 258 29 259 2 267 1 274 8 283 4 284 999 285 23 302 131 303 4 NAME: Nicotianamine; LC-ESI-QQ; MS2; CE PRECURSORMZ: 302.135754 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: TSQ 7000 Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany License: CC BY-SA SMILES: C1CN(C1C(=O)O)CCC(C(=O)O)NCCC(C(=O)O)N INCHI: InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1 INCHIKEY: InChIKey=NDAUXUAQIAJITI-UHFFFAOYNA-N COLLISIONENERGY: 25 FORMULA: C12H21N3O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PB003701; INCHIKEY KRGPXXHMOXVMMM-CIUDSAMLSA-N; PUBCHEM CID; Comment: PrecursorMz=302.135754, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=25 eV Num Peaks: 52 55 5 68 47 71 219 84 4 86 9 96 45 99 164 100 69 111 47 114 6 117 249 118 32 139 20 140 128 150 1 156 9 157 86 158 2 165 15 167 63 171 14 182 999 184 102 186 461 187 76 197 1 199 57 200 397 201 259 202 75 212 382 213 87 214 23 218 55 222 3 224 14 230 19 238 23 239 95 240 120 241 109 251 25 255 43 256 24 257 2 258 188 267 27 277 17 284 580 285 28 302 96 303 9 NAME: Nicotianamine; LC-ESI-QQ; MS2; CE PRECURSORMZ: 302.135754 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: TSQ 7000 Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany License: CC BY-SA SMILES: C1CN(C1C(=O)O)CCC(C(=O)O)NCCC(C(=O)O)N INCHI: InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1 INCHIKEY: InChIKey=NDAUXUAQIAJITI-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C12H21N3O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PB003702; INCHIKEY KRGPXXHMOXVMMM-CIUDSAMLSA-N; PUBCHEM CID; Comment: PrecursorMz=302.135754, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=30 eV Num Peaks: 48 66 7 71 357 72 28 73 56 82 28 83 8 84 106 85 64 94 41 99 771 100 260 101 15 111 229 112 173 113 97 117 274 118 66 123 5 125 19 127 53 128 23 129 60 139 35 140 101 143 13 156 46 157 55 166 23 181 10 182 999 183 62 185 14 186 885 187 294 194 14 197 30 200 314 201 465 206 61 212 398 213 506 228 1 240 150 241 72 264 27 266 10 302 39 321 9 NAME: Nicotianamine; LC-ESI-QQ; MS2; CE PRECURSORMZ: 302.135754 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: TSQ 7000 Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany License: CC BY-SA SMILES: C1CN(C1C(=O)O)CCC(C(=O)O)NCCC(C(=O)O)N INCHI: InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1 INCHIKEY: InChIKey=NDAUXUAQIAJITI-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C12H21N3O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PB003703; INCHIKEY KRGPXXHMOXVMMM-CIUDSAMLSA-N; PUBCHEM CID; Comment: PrecursorMz=302.135754, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=35 eV Num Peaks: 41 59 220 68 21 69 15 70 105 71 852 72 220 73 106 84 97 85 15 86 9 94 105 95 45 96 10 97 21 98 58 99 489 100 432 112 262 117 45 118 53 125 228 129 232 140 119 143 57 155 301 156 34 157 185 165 34 167 326 181 37 182 999 183 70 186 890 187 59 195 27 200 401 205 34 212 179 213 107 240 10 304 12 NAME: Quercetin; LC-ESI-QQ; MS2; CE PRECURSORMZ: 301.035374 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(=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=NDAUXUAQIAJITI-UHFFFAOYNA-N COLLISIONENERGY: 20 FORMULA: C15H10O7 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PB004101; INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N; PUBCHEM CID; Comment: PrecursorMz=301.035374, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20 eV Num Peaks: 48 83 3 93 2 107 49 109 6 121 90 125 6 149 11 151 835 159 2 161 1 163 13 164 7 171 1 175 4 179 617 185 1 187 8 189 6 192 6 193 34 201 9 203 3 205 5 211 11 213 3 214 2 215 3 217 1 219 1 225 6 227 5 228 2 229 45 231 5 239 9 240 1 241 2 243 2 245 23 255 4 256 2 257 30 271 2 273 115 284 3 299 14 300 1 301 999 NAME: Quercetin; LC-ESI-QQ; MS2; CE PRECURSORMZ: 301.035374 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(=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=NDAUXUAQIAJITI-UHFFFAOYNA-N COLLISIONENERGY: 25 FORMULA: C15H10O7 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PB004102; INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N; PUBCHEM CID; Comment: PrecursorMz=301.035374, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=25 eV Num Peaks: 69 63 1 65 17 83 20 93 10 107 160 108 2 109 13 111 1 121 165 123 1 125 6 136 3 143 1 147 6 149 31 151 999 152 4 157 2 159 8 161 5 162 1 163 39 164 20 165 1 167 3 171 1 173 3 175 14 177 3 179 362 183 5 185 8 187 14 189 13 191 6 192 8 193 27 195 5 199 1 201 15 203 5 205 11 211 16 212 1 213 4 214 1 215 5 217 3 225 4 227 8 228 3 229 42 230 6 231 14 233 1 239 2 240 4 243 9 245 54 255 19 256 6 257 11 271 4 272 2 273 79 283 1 284 6 299 25 301 152 NAME: Quercetin; LC-ESI-QQ; MS2; CE PRECURSORMZ: 301.035374 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(=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=NDAUXUAQIAJITI-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C15H10O7 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PB004103; INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N; PUBCHEM CID; Comment: PrecursorMz=301.035374, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=30 eV Num Peaks: 98 63 18 65 64 83 61 93 29 95 1 107 272 108 8 109 30 111 2 115 1 120 4 121 296 123 7 124 10 125 16 129 1 130 1 131 2 133 4 135 8 136 4 137 1 142 1 143 4 144 1 145 7 146 2 147 11 148 5 149 49 151 999 152 6 155 1 157 2 158 7 159 30 161 34 162 3 163 72 164 37 165 8 167 5 168 1 169 3 170 3 171 5 173 10 175 22 177 10 179 140 182 1 183 12 184 2 185 9 186 1 187 34 189 13 190 2 191 1 192 4 193 23 197 1 199 8 200 1 201 29 203 12 205 11 211 29 212 3 213 9 214 5 215 4 216 3 217 9 225 11 227 19 228 4 229 27 230 7 231 2 233 3 239 2 240 5 241 1 243 46 244 4 245 64 254 2 255 8 256 4 257 3 271 3 272 4 273 22 284 9 299 7 300 2 301 16 NAME: Kaempferol; LC-ESI-QQ; MS2; CE PRECURSORMZ: 285.040464 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=NDAUXUAQIAJITI-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C15H10O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PB004141; INCHIKEY IYRMWMYZSQPJKC-UHFFFAOYSA-N; PUBCHEM CID; Comment: PrecursorMz=285.040464, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=30 eV Num Peaks: 104 65 4 67 1 83 10 91 1 92 4 93 68 95 4 105 9 107 30 108 17 109 35 115 4 116 1 117 35 119 17 120 11 121 6 123 10 129 4 130 15 131 24 132 2 133 23 135 29 136 13 137 34 139 1 141 11 143 67 145 72 146 4 147 8 148 2 149 2 151 26 152 2 153 4 154 72 155 48 156 18 157 77 158 18 159 117 161 61 162 1 163 43 164 30 165 9 167 60 168 25 169 73 170 5 171 112 172 3 173 60 174 9 175 5 179 4 181 1 182 11 183 51 184 35 185 163 186 6 187 137 189 18 191 7 192 6 195 36 196 11 197 9 198 21 199 11 200 4 201 50 202 1 210 15 211 124 212 14 213 62 214 84 215 37 217 3 219 19 223 4 226 1 227 93 228 2 229 113 238 1 239 187 240 28 241 15 242 2 243 55 255 94 256 12 257 21 266 3 267 25 268 21 283 1 284 14 285 999 NAME: Kaempferol; LC-ESI-QQ; MS2; CE PRECURSORMZ: 285.040464 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=NDAUXUAQIAJITI-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C15H10O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PB004142; INCHIKEY IYRMWMYZSQPJKC-UHFFFAOYSA-N; PUBCHEM CID; Comment: PrecursorMz=285.040464, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=35 eV Num Peaks: 142 59 5 63 23 64 3 65 78 66 2 67 37 69 11 77 6 78 4 79 22 80 10 83 98 89 5 90 1 91 90 92 63 93 698 94 16 95 115 97 17 103 1 104 1 105 51 107 189 108 303 109 254 110 4 111 9 115 58 117 913 118 8 119 215 120 96 121 140 123 153 124 22 125 24 126 1 127 8 128 17 129 135 130 123 131 239 132 55 133 198 134 2 135 319 136 136 137 194 139 38 141 147 142 18 143 796 144 8 145 662 146 57 147 35 148 16 149 6 150 8 151 144 152 1 153 17 154 378 155 473 156 375 157 644 158 279 159 931 160 5 161 514 162 12 163 175 164 121 165 56 167 386 168 132 169 274 170 64 171 513 172 12 173 331 174 41 175 50 179 10 180 12 181 2 182 269 183 679 184 398 185 605 186 29 187 711 188 20 189 30 190 23 191 112 192 22 194 3 195 309 196 109 197 64 198 104 199 118 200 72 201 167 202 34 205 6 210 177 211 975 212 68 213 275 214 345 215 77 216 10 217 24 219 41 223 39 224 13 225 13 226 20 227 931 228 33 229 255 237 3 238 59 239 822 240 145 241 24 242 8 243 114 255 539 256 47 257 37 258 1 266 1 267 172 268 80 269 14 283 13 284 18 285 999 NAME: Kaempferol; LC-ESI-QQ; MS2; CE PRECURSORMZ: 285.040464 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=NDAUXUAQIAJITI-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C15H10O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PB004143; INCHIKEY IYRMWMYZSQPJKC-UHFFFAOYSA-N; PUBCHEM CID; Comment: PrecursorMz=285.040464, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=40 eV Num Peaks: 133 41 1 63 19 65 117 67 25 69 7 75 1 77 7 79 31 80 18 83 25 89 3 91 46 92 69 93 605 94 7 95 54 97 2 103 5 104 6 105 51 107 95 108 272 109 127 113 2 115 52 116 16 117 999 119 134 120 48 121 76 122 6 123 77 124 9 126 9 127 5 128 10 129 89 130 140 131 193 132 98 133 133 134 5 135 115 136 33 137 76 139 28 140 1 141 106 142 25 143 598 144 20 145 545 146 17 147 33 149 1 151 32 153 33 154 184 155 249 156 347 157 306 158 325 159 472 160 22 161 322 162 3 163 97 164 18 165 14 167 287 168 53 169 89 170 21 171 230 172 43 173 131 174 66 175 12 179 12 182 313 183 487 184 145 185 272 186 42 187 295 189 11 190 14 191 58 192 3 195 88 196 32 197 55 198 47 199 37 200 21 201 96 203 6 205 12 210 230 211 472 212 10 213 157 214 66 215 12 216 7 217 4 219 1 222 5 223 32 224 2 225 6 226 21 227 622 228 5 229 44 237 3 238 66 239 326 240 50 241 4 242 8 243 24 253 1 255 286 256 15 257 5 265 2 266 15 267 144 268 40 269 12 284 7 285 69 NAME: Xanthohumol; LC-ESI-QQ; MS2; CE PRECURSORMZ: 353.139444 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=NTJOBXMMWNYJFB-UHFFFAOYNA-N COLLISIONENERGY: 15 FORMULA: C21H22O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PB004941; INCHIKEY ORXQGKIUCDPEAJ-YRNVUSSQSA-N; PUBCHEM CID; Comment: PrecursorMz=353.139444, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=15 eV Num Peaks: 11 119 51 165 1 175 1 189 2 190 1 218 6 233 221 247 3 283 1 295 5 353 999 NAME: Xanthohumol; LC-ESI-QQ; MS2; CE PRECURSORMZ: 353.139444 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=NTJOBXMMWNYJFB-UHFFFAOYNA-N COLLISIONENERGY: 20 FORMULA: C21H22O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PB004942; INCHIKEY ORXQGKIUCDPEAJ-YRNVUSSQSA-N; PUBCHEM CID; Comment: PrecursorMz=353.139444, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20 eV Num Peaks: 42 119 438 133 8 134 1 145 16 150 3 157 2 159 7 162 1 163 6 165 34 173 8 174 2 175 21 177 2 189 50 190 13 192 2 201 7 203 9 204 3 205 5 207 4 218 74 219 2 232 4 233 911 247 28 268 1 270 6 277 6 281 1 283 21 293 2 294 1 295 75 298 1 309 11 310 2 311 4 323 4 338 12 353 999 NAME: Xanthohumol; LC-ESI-QQ; MS2; CE PRECURSORMZ: 353.139444 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=NTJOBXMMWNYJFB-UHFFFAOYNA-N COLLISIONENERGY: 25 FORMULA: C21H22O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PB004943; INCHIKEY ORXQGKIUCDPEAJ-YRNVUSSQSA-N; PUBCHEM CID; Comment: PrecursorMz=353.139444, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=25 eV Num Peaks: 80 97 2 119 999 121 4 129 2 131 4 133 43 134 1 135 1 137 2 138 7 145 35 146 4 148 5 150 17 151 2 157 13 159 36 160 2 161 17 162 9 163 93 164 5 165 129 171 1 173 29 174 18 175 179 176 16 177 14 187 3 189 211 190 104 191 9 192 13 197 2 199 5 200 2 201 13 203 74 204 27 205 19 207 16 208 2 209 5 211 2 213 3 217 11 218 250 219 10 231 9 232 24 233 910 239 2 241 10 242 4 247 57 251 15 253 9 255 5 259 1 265 1 267 5 269 5 270 21 277 19 281 3 282 1 283 66 293 8 295 239 296 9 309 7 310 16 311 31 321 1 323 20 325 5 337 2 338 2 353 204 NAME: Yessotoxin; MALDI-TOFTOF; MS2; CE PRECURSORMZ: 1061.51491 PRECURSORTYPE: INSTRUMENTTYPE: MALDI-TOFTOF INSTRUMENT: JMS-S3000 Authors: JEOL Ltd. License: CC BY-NC-SA SMILES: C(OS(O[Na])(=O)=O)(C(CCOS(=O)(=O)O[Na])%11C)CC(O%10)([H])C([H])(O%11)CC(C9([H])%10)(OC(C1)(C(C9)([H])OC(C8)(C1(OC(C2)([H])C(C8)(C)OC(C7)(C2([H])OC(C3)(C([H])(C(C)C7)OC([H])(C(O)4)C3(OC([H])(C5)C4(C)OC(C6)(C5(OC([H])(C(C)(O)C=CC(=C)CC=C)C6=C)[H])[H])[H])[H])C)[H])[H])[H])[H] INCHI: InChI=1S/C55H82O21S2.2Na/c1-10-11-28(2)12-15-51(5,57)50-30(4)20-39-38(71-50)26-46-55(9,74-39)49(56)48-42(70-46)24-41-47(72-48)29(3)13-16-53(7)44(69-41)27-43-54(8,76-53)17-14-31-32(68-43)21-34-33(65-31)22-35-36(66-34)23-40-37(67-35)25-45(75-78(61,62)63)52(6,73-40)18-19-64-77(58,59)60;;/h10,12,15,29,31-50,56-57H,1-2,4,11,13-14,16-27H2,3,5-9H3,(H,58,59,60)(H,61,62,63);;/q;2*+1/p-2/b15-12+;;/t29-,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+;;/m1../s1 INCHIKEY: InChIKey=NTJOBXMMWNYJFB-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C55H80Na2O21S2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank JEL00017; Comment: PrecursorMz=1061.51491, PrecursorType=, InstrumentType=MALDI-TOFTOF, CE= Num Peaks: 80 16.92418 12 42.98808 8 63.98977 9 79.96484 348 80.9819 21 95.98944 215 96.99796 397 110.0278 10 122.9802 19 151.0656 8 167.0252 29 181.0746 202 193.108 9 207.0344 7 223.1246 16 224.0872 12 235.0639 11 237.1361 155 265.2034 9 279.0937 33 293.1169 223 320.1848 11 323.1511 12 335.0931 48 336.0175 13 349.1368 230 351.2144 14 363.063 12 379.1493 9 391.0952 70 405.0861 95 406.987 16 418.098 14 419.1331 18 421.2064 8 431.1454 12 433.1277 14 435.1623 71 447.3471 15 459.2574 12 461.2389 14 475.1399 174 489.1919 243 503.2035 47 519.2183 25 531.1988 100 547.2115 10 559.2677 183 573.3563 19 585.3039 8 587.3051 16 601.248 29 615.296 10 629.2652 37 631.2582 21 643.3267 36 657.322 54 671.4304 54 673.5062 14 685.3378 37 687.4428 37 699.2941 77 711.5635 35 713.501 563 729.3397 18 743.5523 45 785.4096 60 795.4395 8 797.3206 17 799.4089 303 813.3494 20 825.3484 22 829.4517 20 839.5185 34 841.407 39 853.5456 80 855.5243 999 895.3992 24 924.6126 582 967.4349 28 NAME: Yessotoxin; MALDI-TOFTOF; MS2; CE PRECURSORMZ: 1163.45367 PRECURSORTYPE: INSTRUMENTTYPE: MALDI-TOFTOF INSTRUMENT: JMS-S3000 Authors: JEOL Ltd. License: CC BY-NC-SA SMILES: C(OS(O[Na])(=O)=O)(C(CCOS(=O)(=O)O[Na])%11C)CC(O%10)([H])C([H])(O%11)CC(C9([H])%10)(OC(C1)(C(C9)([H])OC(C8)(C1(OC(C2)([H])C(C8)(C)OC(C7)(C2([H])OC(C3)(C([H])(C(C)C7)OC([H])(C(O)4)C3(OC([H])(C5)C4(C)OC(C6)(C5(OC([H])(C(C)(O)C=CC(=C)CC=C)C6=C)[H])[H])[H])[H])C)[H])[H])[H])[H] INCHI: InChI=1S/C55H82O21S2.2Na/c1-10-11-28(2)12-15-51(5,57)50-30(4)20-39-38(71-50)26-46-55(9,74-39)49(56)48-42(70-46)24-41-47(72-48)29(3)13-16-53(7)44(69-41)27-43-54(8,76-53)17-14-31-32(68-43)21-34-33(65-31)22-35-36(66-34)23-40-37(67-35)25-45(75-78(61,62)63)52(6,73-40)18-19-64-77(58,59)60;;/h10,12,15,29,31-50,56-57H,1-2,4,11,13-14,16-27H2,3,5-9H3,(H,58,59,60)(H,61,62,63);;/q;2*+1/p-2/b15-12+;;/t29-,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+;;/m1../s1 INCHIKEY: InChIKey=NTJOBXMMWNYJFB-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C55H80Na2O21S2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank JEL00018; Comment: PrecursorMz=1163.45367, PrecursorType=, InstrumentType=MALDI-TOFTOF, CE= Num Peaks: 43 79.99238 168 95.97606 68 96.98732 230 119.0213 72 167.1646 34 179.0797 27 199.9804 94 215.966 29 270.0029 90 283.0424 150 298.066 72 326.0283 43 339.0604 186 381.0003 45 395.0589 233 436.9811 56 451.0106 214 493.103 71 507.0963 118 537.0659 71 570.3394 35 577.1452 170 591.1821 228 605.2044 51 633.1749 116 661.3146 185 675.1406 28 703.3839 32 731.2944 30 733.3651 34 759.2839 52 773.2393 43 787.3959 25 789.3329 30 801.2922 91 813.4393 29 815.4559 546 887.2903 59 901.4047 245 915.2274 25 955.3759 100 957.4395 999 1026.594 463 NAME: Methyl-13-hydroperoxy-delta9E,11E-octadecadienoic acid; FAB-EBEB; MS2; m/z PRECURSORMZ: 311.22 PRECURSORTYPE: [M-CH3]- 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: CCCCCC(OO)C=CC=CCCCCCCCC(=O)OC INCHI: InChI=1S/C19H34O4/c1-3-4-12-15-18(23-21)16-13-10-8-6-5-7-9-11-14-17-19(20)22-2/h8,10,13,16,18,21H,3-7,9,11-12,14-15,17H2,1-2H3/b10-8+,16-13+ INCHIKEY: InChIKey=NTJOBXMMWNYJFB-UHFFFAOYNA-N COLLISIONENERGY: 3 FORMULA: C19H34O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank CA000129; CHEMSPIDER 4944384; PUBCHEM 6440065; Comment: PrecursorMz=311.22, PrecursorType=[M-CH3]-, InstrumentType=FAB-EBEB, CE=3 kV Num Peaks: 44 16.9031 1 57.9024 3 58.9124 1 70.8987 4 85.9355 1 96.9381 2 98.9782 1 113.0496 2 127.0657 7 139.0524 1 141.0629 2 167.0323 1 169.062 1 171.0724 4 181.1453 1 183.1137 2 193.1142 1 195.1174 2 197.0844 3 199.1119 1 209.115 1 211.0698 3 221.1403 3 223.1617 40 237.2179 2 239.1937 2 249.172 1 251.1382 2 263.1453 1 265.1789 6 267.2511 1 275.3267 1 277.214 20 278.227 2 279.2055 6 281.2135 1 293.1772 572 295.2386 1 305.8662 1 307.4409 2 307.9039 2 309.244 5 311.2848 999 313.3656 1 NAME: Methyl-9-hydroperoxy-delta10E,12E-octadecadienoic acid; FAB-EBEB; MS2; m/z PRECURSORMZ: 311.22 PRECURSORTYPE: [M-CH3]- 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: CCCCCC=CC=CC(OO)CCCCCCCC(=O)OC INCHI: InChI=1S/C19H34O4/c1-3-4-5-6-7-9-12-15-18(23-21)16-13-10-8-11-14-17-19(20)22-2/h7,9,12,15,18,21H,3-6,8,10-11,13-14,16-17H2,1-2H3/b9-7+,15-12+ INCHIKEY: InChIKey=NTJOBXMMWNYJFB-UHFFFAOYNA-N COLLISIONENERGY: 3 FORMULA: C19H34O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank CA000130; CHEMSPIDER 21781950; Comment: PrecursorMz=311.22, PrecursorType=[M-CH3]-, InstrumentType=FAB-EBEB, CE=3 kV Num Peaks: 13 57.8943 7 70.8987 6 127.0665 6 141.049 7 171.0707 17 221.1588 9 237.2238 16 251.1239 7 265.1797 5 277.2115 39 279.1903 9 293.2077 589 311.278 999 NAME: Methyl-13-hydroperoxy-delta9Z,11E-octadecadienoic acid; FAB-EBEB; MS2; m/z PRECURSORMZ: 311.22 PRECURSORTYPE: [M-CH3]- 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: CCCCCC(OO)C=CC=CCCCCCCCC(=O)OC INCHI: InChI=1S/C19H34O4/c1-3-4-12-15-18(23-21)16-13-10-8-6-5-7-9-11-14-17-19(20)22-2/h8,10,13,16,18,21H,3-7,9,11-12,14-15,17H2,1-2H3/b10-8-,16-13+ INCHIKEY: InChIKey=NTJOBXMMWNYJFB-UHFFFAOYNA-N COLLISIONENERGY: 3 FORMULA: C19H34O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank CA000165; CHEMSPIDER 4447490; PUBCHEM 5284420; Comment: PrecursorMz=311.22, PrecursorType=[M-CH3]-, InstrumentType=FAB-EBEB, CE=3 kV Num Peaks: 49 16.901 2 57.909 3 58.8961 1 70.9079 7 85.9277 1 96.9541 1 98.967 2 113.0763 3 127.0608 17 139.0984 1 141.0457 2 165.0565 1 167.0348 2 171.0707 4 177.1405 1 181.1528 1 182.1277 1 183.1145 1 193.0916 2 195.1015 4 197.0869 4 209.1066 1 211.0976 4 221.1546 5 223.1609 50 235.1998 2 236.2395 1 237.2255 10 239.2021 4 249.167 2 251.1391 3 253.1193 1 263.1309 1 265.1679 11 267.1699 1 275.2541 2 277.2131 66 278.2017 4 279.1903 12 281.1553 1 289.7046 12 293.2805 807 294.3461 3 294.6879 1 295.1617 1 302.7921 1 311.2172 999 312.6168 2 313.0649 1 NAME: Methyl-9-hydroperoxy-delta10E,12Z-octadecadienoic acid; FAB-EBEB; MS2; m/z PRECURSORMZ: 311.22 PRECURSORTYPE: [M-CH3]- 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: CCCCCC=CC=CC(OO)CCCCCCCC(=O)OC INCHI: InChI=1S/C19H34O4/c1-3-4-5-6-7-9-12-15-18(23-21)16-13-10-8-11-14-17-19(20)22-2/h7,9,12,15,18,21H,3-6,8,10-11,13-14,16-17H2,1-2H3/b9-7-,15-12+ INCHIKEY: InChIKey=NTJOBXMMWNYJFB-UHFFFAOYNA-N COLLISIONENERGY: 3 FORMULA: C19H34O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank CA000166; CHEMSPIDER 21781950; Comment: PrecursorMz=311.22, PrecursorType=[M-CH3]-, InstrumentType=FAB-EBEB, CE=3 kV Num Peaks: 72 16.9074 2 40.9293 1 43.9003 1 57.9178 14 58.9109 1 70.9162 15 71.922 1 85.9457 4 94.9656 1 96.962 2 98.9854 8 111.0757 1 113.0731 6 114.0745 4 121.1146 2 123.0938 1 125.0946 1 127.0869 7 139.082 2 141.0777 19 142.0731 1 143.0304 1 149.0917 1 151.071 1 153.0788 1 155.1116 1 157.1073 1 165.0838 1 167.0757 4 169.0587 3 171.0941 35 181.1686 1 182.1618 5 183.1279 4 185.1366 4 193.0807 1 195.119 1 197.1028 3 199.0993 1 201.0893 1 207.1137 1 209.0831 1 211.1085 5 221.1892 26 223.1997 6 235.263 6 237.2466 35 239.2519 1 247.2047 1 249.1737 9 251.1492 13 253.1345 1 254.1375 2 261.2103 1 263.1901 7 265.1874 10 267.2198 1 275.2752 2 277.2452 99 278.2321 6 279.2131 20 281.1772 1 289.9798 18 293.317 890 294.2996 4 294.7903 1 295.242 1 302.6803 1 311.2696 999 312.3835 7 312.6895 3 313.1626 2 NAME: Linoleic acid; FAB-EBEB; MS2; m/z PRECURSORMZ: 279.23 PRECURSORTYPE: [M-H]- 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: CCCCCC=CCC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- INCHIKEY: InChIKey=NTJOBXMMWNYJFB-UHFFFAOYNA-N COLLISIONENERGY: 3 FORMULA: C18H32O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank CA000167; CHEBI 17351 30245; CHEMSPIDER 4444105; KEGG C01595 D01928; LIPIDMAPS LMFA01030120; PUBCHEM 5280450; Comment: PrecursorMz=279.23, PrecursorType=[M-H]-, InstrumentType=FAB-EBEB, CE=3 kV Num Peaks: 32 43.8874 3 57.8994 22 58.9018 1 70.9066 31 71.9154 4 85.9483 6 98.9847 6 100.0102 3 113.0517 12 114.0638 2 127.068 51 141.0611 9 153.0627 1 155.0692 2 167.1227 9 181.1282 13 182.132 4 193.1129 3 195.1238 12 207.1497 10 208.1629 3 209.1724 2 221.2461 23 222.2534 4 235.187 20 237.1854 1 249.1852 11 251.2118 2 261.3741 4 263.2339 9 277.261 30 279.3064 999 NAME: Oleic acid; FAB-EBEB; MS2; m/z PRECURSORMZ: 281.25 PRECURSORTYPE: [M-H]- 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: CCCCCCCCC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- INCHIKEY: InChIKey=NTJOBXMMWNYJFB-UHFFFAOYNA-N COLLISIONENERGY: 3 FORMULA: C18H34O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank CA000168; CHEBI 16196 30823; CHEMSPIDER 393217; KEGG C00712 D02315; LIPIDMAPS LMFA01030002; PUBCHEM 445639; Comment: PrecursorMz=281.25, PrecursorType=[M-H]-, InstrumentType=FAB-EBEB, CE=3 kV Num Peaks: 27 43.9306 1 57.9435 10 70.9424 15 71.9601 2 85.9877 3 99.0396 4 100.0543 3 113.1011 7 114.1309 1 127.1225 33 141.136 2 155.1049 1 167.1677 2 181.1872 17 182.2025 19 195.1887 31 196.2087 1 209.2325 15 223.3277 11 237.2514 19 251.2636 15 252.3036 1 253.311 1 263.3709 1 265.3149 10 279.3523 23 281.4036 999 NAME: Ricinoleic acid; FAB-EBEB; MS2; m/z PRECURSORMZ: 297.24 PRECURSORTYPE: [M-H]- 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: CCCCCCC(O)CC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9- INCHIKEY: InChIKey=NTJOBXMMWNYJFB-UHFFFAOYNA-N COLLISIONENERGY: 3 FORMULA: C18H34O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank CA000169; CHEMSPIDER 4446069; LIPIDMAPS LMFA01050108; PUBCHEM 5282942; Comment: PrecursorMz=297.24, PrecursorType=[M-H]-, InstrumentType=FAB-EBEB, CE=3 kV Num Peaks: 43 43.8957 1 57.9029 11 70.8976 15 71.9137 2 85.9431 2 98.9688 3 99.9766 1 113.0543 8 114.0277 1 127.062 36 128.0711 1 141.0565 2 155.0756 1 165.0962 1 167.0758 2 169.1068 1 181.1319 37 182.1351 14 183.1542 77 195.1249 4 209.1395 3 211.1266 27 223.2431 3 225.2484 2 237.2509 6 239.211 3 251.1875 4 253.1721 6 265.237 1 267.214 8 273.306 1 277.249 3 278.2963 2 279.3611 81 281.2466 5 293.2958 3 295.3172 26 297.325 999 298.1956 14 298.7408 6 299.1984 2 299.6346 1 299.9724 1 NAME: 2-Linoleoyl-glycerol; LC-ESI-IT; MS2; m/z PRECURSORMZ: 279.3 PRECURSORTYPE: [M-C3H7O2]- 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=CCC=CCCCCCCCC(=O)OC(CO)CO INCHI: InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9- INCHIKEY: InChIKey=NTJOBXMMWNYJFB-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C21H38O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000001; CAS 3443-82-1; Comment: PrecursorMz=279.3, PrecursorType=[M-C3H7O2]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 27 97.1 2 121 25 123.2 16 132.2 1 141.3 1 151 36 169.2 1 182.3 1 183.2 10 184.2 1 195.4 33 205.3 1 206.5 3 209.1 44 219.1 21 223.1 17 233.3 22 234.7 1 235.1 1 243.3 25 249.5 1 259.3 67 260.2 12 261.2 999 262.3 201 279.3 23 280.4 9 NAME: Lactic acid; LC-ESI-IT; MS2; m/z PRECURSORMZ: 179 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: [H]C(C)(O)C(O)=O INCHI: InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1 INCHIKEY: InChIKey=NTJOBXMMWNYJFB-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C3H6O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000003; CAS 10326-41-7; HMDB HMDB01311; KEGG C00256; LIPIDMAPS LMFA01050002; Comment: PrecursorMz=179, PrecursorType=[2M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 1 89.1 999 NAME: Pentanoic acid; LC-ESI-IT; MS2; m/z PRECURSORMZ: 101.2 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: CCCCC(O)=O INCHI: InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7) INCHIKEY: InChIKey=DCASRSISIKYPDD-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C5H10O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000004; CAS 109-52-4; HMDB HMDB00892; KEGG C00803; LIPIDMAPS LMFA01010005; Comment: PrecursorMz=101.2, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 7 57.1 352 73.2 8 75.1 2 82.2 5 83.2 5 101.1 999 102.1 72 NAME: Stearidonic acid (18 PRECURSORMZ: 275.3 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: CCC=CCC=CCC=CCC=CCCCCC(O)=O INCHI: InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-,13-12- INCHIKEY: InChIKey=DCASRSISIKYPDD-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C18H28O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000005; CAS 111174-40-4; HMDB HMDB06547; LIPIDMAPS LMFA01030357; Comment: PrecursorMz=275.3, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 31 93.1 6 97.2 3 107.2 3 111.3 4 121.3 3 141.4 4 151.3 1 161.3 5 163.2 4 173 2 174.3 3 175.3 1 177.2 159 183.2 3 189.3 3 191.3 4 197.4 2 201.3 3 203.3 5 205.2 3 215.5 2 219.2 2 222.8 4 231.3 999 232.3 1 239.3 13 247.3 5 255.4 4 257.3 78 258.3 2 259.3 1 NAME: Hippuric acid; LC-ESI-IT; MS2; m/z PRECURSORMZ: 178.1 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)CNC(=O)c(c1)cccc1 INCHI: InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) INCHIKEY: InChIKey=DCASRSISIKYPDD-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C9H9NO3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000008; CAS 495-69-2; HMDB HMDB00714; KEGG C01586; Comment: PrecursorMz=178.1, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 9 56.2 2 77.2 9 102.2 2 132.2 2 134.1 999 135.1 43 160.1 7 178.1 19 179.2 2 NAME: Sebacic acid; LC-ESI-IT; MS2; m/z PRECURSORMZ: 201.2 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)CCCCCCCCC(O)=O INCHI: InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) INCHIKEY: InChIKey=DCASRSISIKYPDD-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C10H18O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000009; CAS 111-20-6; HMDB HMDB00792; KEGG C08277; LIPIDMAPS LMFA01170006; Comment: PrecursorMz=201.2, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 7 111.3 2 139.2 999 140.2 25 157.2 3 183.1 567 184.2 16 201.2 4 NAME: Cholic acid; LC-ESI-IT; MS2; m/z PRECURSORMZ: 407.4 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[C@@H](C)[C@@H](C4)[C@](C)([C@@H](O)3)[C@@H](C4)[C@H]([C@H](O)1)[C@H](C3)[C@](C)(C2)[C@@H](C[C@H](O)C2)C1 INCHI: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIKEY: InChIKey=DCASRSISIKYPDD-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C24H40O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000010; CAS 81-25-4; HMDB HMDB00619; KEGG C00695 C01558; LIPIDMAPS LMST04010001; Comment: PrecursorMz=407.4, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 99 179.2 1 193.3 11 194.2 2 195.3 5 196.3 2 203.2 3 205.3 11 206.3 2 207.3 5 208.4 2 215.3 3 217.2 4 219.2 3 221.3 2 223.3 3 225.4 3 229.3 3 231.3 5 232.2 2 233.3 15 234.3 4 241.2 3 243.2 3 244.3 3 245.3 2 249.3 11 250.4 2 251.3 98 252.3 13 253.4 1 255.3 2 257.4 1 259.3 2 261.4 3 269.3 6 271.3 4 273.4 1 277.3 1 283.4 2 284.4 2 285.4 2 286.3 1 287.3 5 289.3 251 290.3 47 291.3 2 297.4 3 299.3 5 300.4 3 301.3 2 307.4 2 309.3 7 310.3 1 311.3 2 313.3 4 314.4 1 315.4 9 316.4 2 317.4 3 318.3 3 319.3 2 320.3 2 323.3 23 324.4 6 325.3 130 326.4 35 327.3 157 328.3 37 333.3 13 334.6 9 335.3 13 336.4 4 337.3 2 341.3 53 343.3 999 344.3 253 345.3 811 346.4 194 351.3 20 352.4 8 353.3 229 354.3 60 359.2 2 360.1 2 361.3 16 363 44 364.1 6 369.3 12 370.4 6 371.3 131 372.3 31 376.7 2 377.1 2 385.4 1 387.3 20 388.4 10 389.3 65 390.3 17 407.3 2 NAME: 1,5-Anhydroglucitol; LC-ESI-IT; MS2; m/z PRECURSORMZ: 163.2 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: OCC([H])(O1)C([H])(O)C([H])(O)C([H])(O)C1 INCHI: InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1 INCHIKEY: InChIKey=DCASRSISIKYPDD-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C6H12O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000011; CAS 154-58-5; HMDB HMDB02712; KEGG C07326; Comment: PrecursorMz=163.2, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 35 57.2 4 59.2 13 71.2 64 73.2 15 75.2 2 81.2 2 83.2 21 85.2 64 87.2 6 89.1 39 97.2 24 99.2 9 101.1 999 102 2 103.1 10 113.1 781 114.1 1 115.1 14 117.1 2 118.1 2 119.1 2 125.1 12 126.2 2 127.2 7 129.5 2 130.5 94 131 517 134.1 2 135.1 1 136.3 1 143.1 76 144.1 2 145.1 70 147.1 2 163.1 3 NAME: Ursodeoxycholic acid; LC-ESI-IT; MS2; m/z PRECURSORMZ: 391.3 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: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)CC2)([H])CCC1([H])C(C)CCC(O)=O)[H])O INCHI: InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 INCHIKEY: InChIKey=DCASRSISIKYPDD-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C24H40O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000012; CAS 128-13-2; HMDB HMDB00946; KEGG C07880; LIPIDMAPS LMST04010033; Comment: PrecursorMz=391.3, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 52 127.2 17 143.1 13 182.2 18 189.3 20 205.3 23 214.1 27 219.3 22 229.3 31 233.4 41 235.5 15 236.4 9 239.2 13 243.1 18 257.1 17 259 3 269.5 20 273.3 11 274.4 10 276.3 9 283 36 286.2 27 290.2 1 293.2 79 311.3 33 317.5 5 324.8 30 326.4 12 327.4 9 328.5 1 337.3 6 343.4 16 344.4 2 345.5 3 346.4 5 347 3 347.5 39 353.4 6 354.3 8 355.4 104 356.4 12 360.1 1 360.9 2 363.3 14 364.3 12 365.1 3 370.8 55 371.3 20 373.3 999 374.3 283 375.4 2 391.3 23 392.4 6 NAME: Stearic acid; LC-ESI-IT; MS2; m/z PRECURSORMZ: 283.4 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: CCCCCCCCCCCCCCCCCC(O)=O INCHI: InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20) INCHIKEY: InChIKey=DCASRSISIKYPDD-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C18H36O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000015; CAS 57-11-4; HMDB HMDB00827; KEGG C01530; LIPIDMAPS LMFA01010018; Comment: PrecursorMz=283.4, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 16 169 2 213.2 6 214.3 3 225.1 3 226.5 4 239.5 5 242.2 2 243 36 251.2 3 253.9 5 255.1 3 265.3 845 265.9 9 266.4 123 283.3 999 284.4 376 NAME: 2-Arachidonoyl glycerol; LC-ESI-IT; MS2; m/z PRECURSORMZ: 377.1 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: CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)CO INCHI: InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15- INCHIKEY: InChIKey=DCASRSISIKYPDD-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C23H38O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000017; CAS 53847-30-6; HMDB HMDB04666; KEGG C13856; Comment: PrecursorMz=377.1, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 14 258.1 6 259.2 999 260.4 12 273.3 6 285.2 262 286.3 4 301.3 4 303.2 523 303.9 3 304.3 1 307.3 1 333.2 1 345.3 2 359.5 2 NAME: Docosapentaenoic acid (22 PRECURSORMZ: 329.4 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=CCC=CCC=CCC=CCC=CCCCCCC(O)=O INCHI: InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15- INCHIKEY: InChIKey=DCASRSISIKYPDD-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C22H34O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000020; CAS 24880-45-3; HMDB HMDB01976; KEGG C16513; Comment: PrecursorMz=329.4, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 27 117.2 2 133.2 3 163.2 1 169.2 1 177.2 2 179.3 3 191.3 6 193.2 5 205.3 11 217.3 2 219.3 4 223.3 2 231.3 95 232.3 2 233.2 2 245.2 2 251.3 36 259.3 2 273.4 2 283.4 1 285.3 999 286.3 24 293.3 8 294.3 2 310.6 2 311.3 53 312.3 9 NAME: Histidine; LC-ESI-IT; MS2; m/z PRECURSORMZ: 154.1 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)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=DCASRSISIKYPDD-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C6H9N3O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000022; CAS 5934-29-2; HMDB HMDB00177; KEGG C00135; Comment: PrecursorMz=154.1, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 32 66.3 3 67.2 3 69.1 5 72.2 30 81.2 8 91.2 1 92.2 9 93.2 93 94.2 5 105.2 2 106.2 1 107.2 3 108.2 54 109.1 102 110.2 125 111.2 28 112.2 2 118.1 62 119.1 3 121.2 4 122.1 59 123.3 3 125.2 42 126.2 5 127.2 1 135.2 11 136.1 911 137.1 999 138.1 36 153.1 8 154.1 74 155.2 7 NAME: Palmitic acid; LC-ESI-IT; MS2; m/z PRECURSORMZ: 255.3 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: CCCCCCCCCCCCCCCC(O)=O INCHI: InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) INCHIKEY: InChIKey=DCASRSISIKYPDD-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C16H32O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000023; CAS 57-10-3; HMDB HMDB00220; KEGG C00249; LIPIDMAPS LMFA01010001; Comment: PrecursorMz=255.3, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 13 145.4 1 155.2 2 193.2 2 195.1 2 210.6 1 225.9 2 234.5 2 237.3 225 238.4 76 239.4 1 254.7 8 255.3 999 256.3 535 NAME: Citramalic acid; LC-ESI-IT; MS2; m/z PRECURSORMZ: 147.1 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(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) INCHIKEY: InChIKey=DCASRSISIKYPDD-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C5H8O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000024; CAS 597-44-4; HMDB HMDB00426; KEGG C00815; Comment: PrecursorMz=147.1, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 14 57.2 69 59.2 2 85.1 999 87.1 790 88.1 10 101.1 338 102.1 11 103.1 77 104.2 1 105 1 128.1 427 129.1 998 130.1 26 147.1 11 NAME: Glycocholic acid; LC-ESI-IT; MS2; m/z PRECURSORMZ: 464.4 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([H])(C4(C)1)CCC1([H])C(C(O)3)(C(CC(O)4)([H])C(C)(C([H])2C3)CCC(C2)O)[H])C)CC(=O)NCC(O)=O INCHI: InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 INCHIKEY: InChIKey=DCASRSISIKYPDD-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C26H43NO6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000026; CAS 475-31-0; HMDB HMDB00138; KEGG C01921; LIPIDMAPS LMST05030001; Comment: PrecursorMz=464.4, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 63 153.1 3 207.2 1 217.3 9 233.3 8 262.4 1 263.2 1 288.3 4 300.2 4 303.5 1 315.1 1 323.5 2 325.3 3 335.4 3 338.4 3 340.6 5 343.5 2 346.4 3 351.4 8 353.3 8 354.4 9 356.4 2 358.5 1 361.2 1 364.5 3 365.2 3 365.6 7 366.3 6 367.4 3 368.4 3 369.4 4 371.4 4 372.3 3 380.4 7 382.5 14 383.4 3 384.4 38 385.4 7 389.2 2 391.3 1 392.6 2 398.4 4 399.3 2 400.4 106 401.3 65 402.4 999 403.4 308 407.4 2 408.5 7 410.3 3 416.5 2 418.4 10 419.3 3 419.8 32 420.4 184 421.4 43 431.1 6 433.1 2 444.8 2 446.4 272 447.4 73 448 2 462.3 8 465.3 2 NAME: Cortisol; LC-ESI-IT; MS2; m/z PRECURSORMZ: 361 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(=O)C(O)(C4)C(C)(C3)C([H])(C4)C([H])(C1)C([H])(C([H])(O)3)C(C)(C2)C(=CC(=O)C2)C1 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/t14-,15-,16-,18+,19-,20-,21-/m0/s1 INCHIKEY: InChIKey=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C21H30O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000028; CAS 50-23-7; HMDB HMDB00063; KEGG C00735; LIPIDMAPS LMST02030001; Comment: PrecursorMz=361, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 202 106.9 20 119.5 4 121.2 16 123.2 25 125.2 19 129 8 133.4 13 135.1 20 137.1 23 138.8 9 145.3 4 146 7 147.2 23 149.3 7 153.3 14 157.2 7 159.1 16 161.3 23 162 5 163.2 24 166 3 167.1 22 168.8 7 171.1 12 171.5 3 173.1 28 173.8 17 175.2 5 176.2 7 177.2 20 178.2 9 179.1 4 181.2 11 182 3 184.2 7 185.2 13 187.2 15 189.2 58 190.3 6 191.3 34 192.1 15 193.2 7 194 5 197.2 5 199.3 13 201.2 29 202.3 26 203.1 55 204.1 25 205 4 205.4 25 206.2 7 207.1 3 209.2 24 211.2 24 212.1 6 212.9 10 213.4 26 215.1 14 217.1 22 218.1 5 219.3 43 220.8 19 221.9 5 224.2 2 225.3 43 227.2 41 228.3 14 228.8 47 229.2 40 230.4 11 231.3 8 233.3 7 234.3 4 235.2 11 238.4 15 239.3 19 241.2 19 242.2 4 243.1 44 244 7 245.3 98 246 19 247.3 26 248.3 7 248.9 6 249.3 8 251.5 9 252.1 22 253.2 17 254.2 16 255.1 35 255.5 11 256.3 25 256.7 10 257.2 40 258.1 14 259.3 28 260.3 11 261.3 25 262.2 14 262.6 44 263.2 38 263.8 5 264.5 10 265.9 5 266.3 7 267.3 19 268.1 20 269.1 23 270.3 17 271.2 56 272.4 51 273.2 122 274.3 12 275.1 8 275.7 5 276.2 12 277.1 11 277.7 2 278.2 4 279.3 16 279.8 5 280.3 13 280.9 8 281.3 24 282.1 9 283.1 14 284.2 22 285.1 35 287.2 18 288.2 4 288.7 8 289.3 520 290.1 4 291.1 263 292.3 73 293 19 294 5 295 38 295.4 43 296.5 11 297.2 21 298.1 19 299.2 616 300.2 138 301.3 29 302.3 7 302.8 29 303.3 6 304.2 14 305 7 307.1 4 312.3 3 313 17 313.4 33 314.5 63 315.2 373 316.2 86 317.2 770 317.9 2 318.3 43 319.1 4 320.8 4 321.2 10 322.3 17 324 5 324.4 8 325.3 8 325.7 8 326.1 5 327.4 9 328.1 17 328.5 8 329.3 8 330 14 331.2 999 331.9 10 332.6 17 333.2 142 334.3 46 335 7 336.6 6 338.5 4 339.3 3 340 4 342.2 32 342.6 61 343.2 299 344.2 20 344.9 19 346.2 12 347.4 9 348.6 5 351.1 18 360.1 8 360.8 4 361.2 6 378.8 4 380.8 6 399 4 664.8 4 NAME: Oleic acid; LC-ESI-IT; MS2; m/z PRECURSORMZ: 281.3 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: CCCCCCCCC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- INCHIKEY: InChIKey=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C18H34O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000029; CAS 112-80-1; HMDB HMDB00207; KEGG C00712; LIPIDMAPS LMFA01030002; Comment: PrecursorMz=281.3, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 4 263.3 532 264.3 85 281.3 999 282.3 270 NAME: Chenodeoxycholic acid; LC-ESI-IT; MS2; m/z PRECURSORMZ: 391.4 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(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)CC2)([H])CCC1([H])C(C)CCC(O)=O)[H])O INCHI: InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 INCHIKEY: InChIKey=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C24H40O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000031; CAS 474-25-9; HMDB HMDB00518; KEGG C02528; LIPIDMAPS LMST04010032; Comment: PrecursorMz=391.4, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 29 243.3 2 299.4 2 311.3 8 314.2 3 317.4 15 318.4 4 319.4 3 325.4 15 326.3 1 327.4 96 328.4 86 329.4 138 330.5 61 337.5 3 343.3 108 345.3 999 346.3 177 347.4 487 348.3 83 353.3 2 355.3 95 356.4 25 362.3 3 364.7 22 366.2 2 371.2 7 373.3 102 374.3 26 391.3 1 NAME: DL-alpha-Hydroxybutyric acid; LC-ESI-IT; MS2; m/z PRECURSORMZ: 103.1 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(O)C(O)=O INCHI: InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7) INCHIKEY: InChIKey=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C4H8O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000034; CAS 565-70-8; HMDB HMDB00008; KEGG C05984; LIPIDMAPS LMFA01050342; Comment: PrecursorMz=103.1, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 8 57.1 219 59.2 3 71.2 3 75.1 15 85.2 8 102.3 13 103.1 999 104.1 2 NAME: 3-Phenylpropionic acid; LC-ESI-IT; MS2; m/z PRECURSORMZ: 149.1 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)cccc1 INCHI: InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) INCHIKEY: InChIKey=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C9H10O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000037; CAS 501-52-0; HMDB HMDB00764; KEGG C05629; Comment: PrecursorMz=149.1, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 12 105.2 999 106.2 84 116.1 3 117.1 3 130.1 12 131.1 14 132.1 2 134.1 1 135 1 148.1 5 149.1 374 150.1 47 NAME: 3-Hydroxydecanoic acid; LC-ESI-IT; MS2; m/z PRECURSORMZ: 187.2 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: CCCCCCCC(O)CC(O)=O INCHI: InChI=1S/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13) INCHIKEY: InChIKey=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C10H20O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000041; CAS 5561-87-5; HMDB HMDB02203; LIPIDMAPS LMFA01050153; Comment: PrecursorMz=187.2, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 7 59.1 999 59.9 1 125.2 2 127.2 10 141.2 25 169.1 1 187.2 3 NAME: Citric acid; LC-ESI-IT; MS2; m/z PRECURSORMZ: 191.1 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(O)(CC(O)=O)C(O)=O INCHI: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) INCHIKEY: InChIKey=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C6H8O7 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000044; CAS 77-92-9; HMDB HMDB00094; KEGG C00158; Comment: PrecursorMz=191.1, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 10 85.2 14 87.2 11 111.1 999 112 3 129.1 22 131 10 147.1 3 155.1 3 173 196 174.1 1 NAME: D-(+)-Raffinose; LC-ESI-IT; MS2; m/z PRECURSORMZ: 503.2 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[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@@H](O)[C@H]2O[C@](CO)(O3)[C@@H](O)[C@H](O)[C@@H](CO)3)1 INCHI: InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 INCHIKEY: InChIKey=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C18H32O16 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000046; CAS 17629-30-0; HMDB HMDB03213; KEGG C00492; Comment: PrecursorMz=503.2, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 79 143.1 28 149.1 7 155.2 2 159.2 6 160.5 12 161.1 139 162.2 5 167.1 3 177.2 3 179.1 999 180.1 16 185.1 5 203.1 5 213.1 1 219.1 2 221.1 803 222.1 29 231 3 233.2 6 237.2 3 239.2 2 244.2 5 245.2 3 247 1 247.4 11 248.9 16 249.6 3 250 97 250.9 36 252.1 1 254.1 1 263.1 18 264.3 1 267.9 1 268.7 2 269.1 15 277.3 13 280.3 11 280.9 97 282 5 287.1 7 292.3 15 292.8 7 305.1 24 306.3 5 310.2 4 311 39 321.2 4 323.1 326 324.1 13 328.4 2 339.3 1 340.4 75 341 313 341.9 17 342.3 3 351.1 1 352.7 4 370.2 1 383.2 2 384 2 401.4 1 405.3 1 424.1 1 425 4 440.2 2 441.2 1 441.9 1 442.4 2 443.3 8 455.1 2 458.1 2 459.1 2 471.5 1 472.1 1 484.1 4 485.2 12 486 2 486.4 5 NAME: Undecanoic acid; LC-ESI-IT; MS2; m/z PRECURSORMZ: 185.2 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: CCCCCCCCCCC(O)=O INCHI: InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13) INCHIKEY: InChIKey=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C11H22O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000049; CAS 112-37-8; HMDB HMDB00947; LIPIDMAPS LMFA01010011; Comment: PrecursorMz=185.2, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 3 167.2 7 185.2 999 186.2 336 NAME: 10-Nonadecenoic acid (19 PRECURSORMZ: 295.4 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: CCCCCCCCC=CCCCCCCCCC(O)=O INCHI: InChI=1S/C19H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h9-10H,2-8,11-18H2,1H3,(H,20,21)/b10-9- INCHIKEY: InChIKey=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C19H36O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000050; CAS 73033-09-7; LIPIDMAPS LMFA01030362; Comment: PrecursorMz=295.4, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 5 277.3 130 278.2 30 279.2 30 295.4 999 296.5 310 NAME: 2-Hydroxyoctanoic acid; LC-ESI-IT; MS2; m/z PRECURSORMZ: 159.2 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: CCCCCCC(O)C(O)=O INCHI: InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11) INCHIKEY: InChIKey=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C8H16O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000051; CAS 617-73-2; HMDB HMDB02264; LIPIDMAPS LMFA01050020; Comment: PrecursorMz=159.2, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 7 111.2 1 113.1 999 114.2 69 141.2 39 142.2 3 159.2 23 160.2 2 NAME: Saccharin; 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: O=c(n1)c(c2)c(ccc2)s(=O)(=O)1 INCHI: InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) INCHIKEY: InChIKey=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C7H5NO3S RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000052; CAS 81-07-2; KEGG D01085; Comment: PrecursorMz=182.1, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 13 62.1 9 93.3 5 106.1 36 109.1 3 118.1 4 136.2 2 137.1 23 137.9 8 139.1 20 150.2 1 153.2 1 182 999 183.1 175 NAME: Ketovaline; LC-ESI-IT; MS2; m/z PRECURSORMZ: 115.1 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(=O)C(O)=O INCHI: InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8) INCHIKEY: InChIKey=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C5H8O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000053; CAS 759-05-7; HMDB HMDB00019; KEGG C00141; LIPIDMAPS LMFA01020274; Comment: PrecursorMz=115.1, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 17 59.2 7 60.1 4 70.2 5 71 999 72.3 7 73.2 4 84.2 4 85.1 40 86 9 87.1 303 88.2 9 96.2 8 97.1 30 98.1 5 114.3 6 115.1 263 116.1 37 NAME: Docosahexaenoic acid (22 PRECURSORMZ: 327.3 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: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(O)=O INCHI: InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- INCHIKEY: InChIKey=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C22H32O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000054; CAS 6217-54-5; HMDB HMDB02183; KEGG C06429; LIPIDMAPS LMFA01030185; Comment: PrecursorMz=327.3, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 32 107.2 2 131.2 2 137.3 2 145.2 2 159.2 2 161.3 5 163.3 3 173.3 4 175.2 2 177.3 7 183.1 5 184.2 7 185.1 5 189.3 2 191.3 83 203.3 3 205.3 2 227.2 2 229.3 37 235.3 2 241.2 1 249.3 19 255.3 2 267.4 7 281.4 2 283.2 999 284.3 3 291.3 1 292.3 2 309.3 15 310.3 2 326.2 2 NAME: Phenylacetic acid; LC-ESI-IT; MS2; m/z PRECURSORMZ: 135.1 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)cccc1 INCHI: InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) INCHIKEY: InChIKey=HLFSDGLLUJUHTE-SNVBAGLBSA-N COLLISIONENERGY: 40 FORMULA: C8H8O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000056; CAS 103-82-2; HMDB HMDB00209; KEGG C07086; Comment: PrecursorMz=135.1, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 3 91.1 999 91.9 2 135.2 3 NAME: Glycyl-phenylalanine; LC-ESI-IT; MS2; m/z PRECURSORMZ: 221.2 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: NCC(=O)NC([H])(C(O)=O)Cc(c1)cccc1 INCHI: InChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m0/s1 INCHIKEY: InChIKey=HLFSDGLLUJUHTE-SNVBAGLBSA-N COLLISIONENERGY: 40 FORMULA: C11H14N2O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000058; CAS 3321-03-7; Comment: PrecursorMz=221.2, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 7 73 188 103.1 16 147.1 751 148.1 4 164.1 999 177.1 183 203.1 5 NAME: Heptanoic acid; LC-ESI-IT; MS2; m/z PRECURSORMZ: 129.2 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: CCCCCCC(O)=O INCHI: InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9) INCHIKEY: InChIKey=HLFSDGLLUJUHTE-SNVBAGLBSA-N COLLISIONENERGY: 40 FORMULA: C7H14O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000059; CAS 111-14-8; HMDB HMDB00666; LIPIDMAPS LMFA01010007; Comment: PrecursorMz=129.2, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 14 59.2 3 71.1 1 74.2 1 75.2 1 83.2 2 84.1 1 85.1 9 86.2 2 88.3 1 100.2 2 101.2 3 111.2 4 129.2 999 130.2 29 NAME: Ketoleucine; LC-ESI-IT; MS2; m/z PRECURSORMZ: 129.2 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(=O)C(O)=O INCHI: InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) INCHIKEY: InChIKey=HLFSDGLLUJUHTE-SNVBAGLBSA-N COLLISIONENERGY: 40 FORMULA: C6H10O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000061; CAS 816-66-0; HMDB HMDB00695; KEGG C00233; Comment: PrecursorMz=129.2, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 13 73 1 82.2 5 83.2 8 85 720 86.1 42 97.1 2 99.1 28 100.1 75 101.1 242 111.2 3 128.3 15 129.1 999 130.3 2 NAME: Threonylphenylalanine; LC-ESI-IT; MS2; m/z PRECURSORMZ: 265.2 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(O)C(N)C(=O)NC(C(O)=O)Cc(c1)cccc1 INCHI: InChI=1S/C13H18N2O4/c1-8(16)11(14)12(17)15-10(13(18)19)7-9-5-3-2-4-6-9/h2-6,8,10-11,16H,7,14H2,1H3,(H,15,17)(H,18,19)/t8-,10+,11+/m1/s1 INCHIKEY: InChIKey=HLFSDGLLUJUHTE-SNVBAGLBSA-N COLLISIONENERGY: 40 FORMULA: C13H18N2O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000062; CAS 16875-27-7; Comment: PrecursorMz=265.2, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 6 147.2 4 164.2 8 177.2 2 221.1 999 222.1 83 247.2 2 NAME: Palmitoleic acid; LC-ESI-IT; MS2; m/z PRECURSORMZ: 253.3 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: CCCCCCC=CCCCCCCCC(O)=O INCHI: InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7- INCHIKEY: InChIKey=HLFSDGLLUJUHTE-SNVBAGLBSA-N COLLISIONENERGY: 40 FORMULA: C16H30O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000064; CAS 373-49-9; HMDB HMDB03229; KEGG C08362; LIPIDMAPS LMFA01030056; Comment: PrecursorMz=253.3, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 25 81.4 25 83.1 3 97.3 2 111.1 15 121.2 1 168.1 2 170 2 181.7 1 197.2 1 207.9 3 209.1 24 210.3 2 217.2 36 221.1 11 223.1 9 225.2 3 233.2 23 234.4 10 235.3 277 236.3 36 237 9 238.1 4 239.9 2 253.3 999 254.4 306 NAME: DL-3-(4-Hydroxyphenyl)lactic acid; LC-ESI-IT; MS2; m/z PRECURSORMZ: 181.1 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)ccc(O)c1 INCHI: InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) INCHIKEY: InChIKey=HLFSDGLLUJUHTE-SNVBAGLBSA-N COLLISIONENERGY: 40 FORMULA: C9H10O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000065; CAS 6482-98-0; HMDB HMDB00755; KEGG C03672; Comment: PrecursorMz=181.1, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 10 73.2 8 93.2 2 119.2 10 135.1 108 136.2 4 137.2 2 163.1 999 164.1 52 181.1 14 182.2 1 NAME: Urobilinogen; LC-ESI-IT; MS2; m/z PRECURSORMZ: 591.3 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: C(C=1CC)(Cc(c4C)nc(c4CCC(O)=O)Cc(c(CCC(O)=O)2)nc(CC(C(C)=3)NC(C3CC)=O)c2C)NC(=O)C1C INCHI: InChI=1S/C33H44N4O6/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/h26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41) INCHIKEY: InChIKey=HLFSDGLLUJUHTE-SNVBAGLBSA-N COLLISIONENERGY: 40 FORMULA: C33H44N4O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000068; CAS 14684-37-8; HMDB HMDB01898 HMDB04157; KEGG C05790; Comment: PrecursorMz=591.3, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 66 213.2 17 214.3 6 217.3 1 226.7 5 227.2 6 228.2 3 229.3 4 230.1 1 239.3 5 241.4 4 242.2 6 243.2 5 245.2 21 246.2 1 253.2 4 255.2 6 257.2 517 258.3 39 285.3 5 287.2 4 289.2 269 290.2 20 297.1 5 300.2 2 301 4 317.2 2 329.2 5 330.1 3 341.2 10 342.2 4 378.3 12 422.2 103 423.3 10 452.2 5 454.2 60 455.4 6 466.2 999 467.2 109 468.2 5 503.3 2 506.6 1 519.2 9 526.7 4 527.8 9 528.4 3 528.9 2 545.3 2 546.4 22 547.3 8 548.2 2 548.8 2 553.4 1 567.8 2 568.4 3 573.2 1 575.7 1 599.2 1 631.5 1 692.1 1 703.8 2 715.4 1 734.5 5 736.4 1 879.1 5 1055 5 1179.5 2 NAME: Pseudouridine; LC-ESI-IT; MS2; m/z PRECURSORMZ: 243.1 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])1C(=C2)C(=O)NC(=O)N2 INCHI: InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1 INCHIKEY: InChIKey=HLFSDGLLUJUHTE-SNVBAGLBSA-N COLLISIONENERGY: 40 FORMULA: C9H12N2O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000069; CAS 1445-07-4; HMDB HMDB00767; KEGG C02067; Comment: PrecursorMz=243.1, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 10 110.2 3 140.1 21 153 999 154.1 25 165.1 4 183.1 183 184.1 6 195.1 3 213.1 3 225.1 5 NAME: Myristoleic acid (14 PRECURSORMZ: 225.3 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: CCCCC=CCCCCCCCC(O)=O INCHI: InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/b6-5- INCHIKEY: InChIKey=HLFSDGLLUJUHTE-SNVBAGLBSA-N COLLISIONENERGY: 40 FORMULA: C14H26O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000070; CAS 544-64-9; HMDB HMDB02000; KEGG C08322; LIPIDMAPS LMFA01030051; Comment: PrecursorMz=225.3, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 18 81.2 4 83.2 3 94.9 2 97.1 2 111.2 4 153.1 8 168.3 5 169.4 7 181.1 4 182.3 1 189 21 190.4 9 197.3 6 205.4 2 207.3 73 208.2 10 225.2 999 226.2 403 NAME: Taurodeoxycholic acid; LC-ESI-IT; MS2; m/z PRECURSORMZ: 498.3 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: C(C(C([H])(C41C)CCC1(C(C(CC(O)4)([H])2)([H])CCC([H])(C3)C2(C)CCC3O)[H])C)CC(=O)NCCS(O)(=O)=O INCHI: InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 INCHIKEY: InChIKey=HLFSDGLLUJUHTE-SNVBAGLBSA-N COLLISIONENERGY: 40 FORMULA: C26H45NO6S RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000071; CAS 207737-97-1; HMDB HMDB00896; KEGG C05463; LIPIDMAPS LMST05040004; Comment: PrecursorMz=498.3, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 121 154.1 15 165 1 179.1 1 187.1 1 206.4 1 219.1 1 232.3 8 234 1 242.2 1 247.4 6 276.4 11 281.4 2 289.4 2 297.3 17 299.4 1 301.3 2 309.4 1 310.4 1 311.4 4 313.2 2 314 1 314.7 2 317.3 3 318.3 12 322.5 2 323.4 6 325.3 30 326.2 8 327.2 6 327.9 22 328.4 1 329.3 4 330.7 1 331.4 5 334.1 2 335.3 3 337.3 5 338.4 1 339.3 6 342.8 31 343.5 8 344.4 1 345.4 18 346.4 4 347.4 4 352.5 22 353.3 46 354.2 1 355.2 999 356.3 273 358.4 1 358.8 2 365.1 1 366.2 4 368 18 368.8 1 369.4 3 369.9 5 370.4 24 371.3 60 372.3 38 373.4 46 374.4 15 375.4 5 376.4 5 377.3 1 378.4 10 379.5 4 380.3 5 384.4 4 385.4 4 385.9 2 386.4 16 387.4 3 388.4 19 389.3 2 390.4 19 391.4 7 393.6 2 394.4 2 395.4 2 396.4 5 397.3 3 397.7 2 398.4 29 399.4 5 400.4 1 401 20 401.4 1 402.3 54 403.4 20 404.4 25 405.4 4 412.4 16 413.4 25 413.8 3 414.3 180 415.4 45 416.4 71 417.4 20 432.3 10 433.4 1 434.3 22 435.3 19 436.5 1 453.4 2 465.4 2 466.3 13 467.5 8 468.2 2 470.4 1 471.4 9 477.2 2 479.3 4 480.3 122 481.4 52 483.3 1 496.3 29 497.3 12 498.3 303 499.4 62 NAME: Linolenic acid (omega-3-or-omega-6); LC-ESI-IT; MS2; m/z PRECURSORMZ: 277.3 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: CCC=CCC=CCC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9- INCHIKEY: InChIKey=HLFSDGLLUJUHTE-SNVBAGLBSA-N COLLISIONENERGY: 40 FORMULA: C18H30O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000072; CAS 463-40-1 506-26-3; HMDB HMDB01388 HMDB03073; KEGG C06427 C06426; LIPIDMAPS LMFA01030152 LMFA01030141; Comment: PrecursorMz=277.3, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 55 83.2 5 95.2 1 97.3 2 109.7 18 123.4 19 127.2 1 133.4 1 135.2 2 143.4 3 144.3 2 145.1 8 146.1 3 150.3 10 157.5 1 163.4 9 165.3 6 172.9 8 173.3 2 174.3 5 177.1 6 179.2 39 180.2 8 181.3 1 182.2 1 183.2 5 188.3 1 191.2 16 192.2 4 195.3 1 196.3 8 203.4 3 205.3 23 206.3 5 207.2 10 215.1 7 219.2 12 220.2 8 220.9 1 222.1 8 223.3 11 229.1 1 231.2 9 233.2 999 234.3 72 239.5 6 241.3 8 247.2 4 257.3 59 258.2 19 259.2 394 260.3 62 261.3 24 262.3 2 277.3 5 278.3 4 NAME: Heptadecanoic acid; LC-ESI-IT; MS2; m/z PRECURSORMZ: 269.3 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: CCCCCCCCCCCCCCCCC(O)=O INCHI: InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19) INCHIKEY: InChIKey=HLFSDGLLUJUHTE-SNVBAGLBSA-N COLLISIONENERGY: 40 FORMULA: C17H34O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000073; CAS 506-12-7; HMDB HMDB02259; LIPIDMAPS LMFA01010017; Comment: PrecursorMz=269.3, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 14 99.1 1 153.3 90 185.3 91 223.7 1 224.3 2 225.2 3 233.2 14 241.5 10 250.6 18 251.3 999 252.3 221 269.3 702 269.9 19 270.3 211 NAME: 2-Hydroxyhippuric acid; LC-ESI-IT; MS2; m/z PRECURSORMZ: 194.1 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)CNC(=O)c(c1)c(O)ccc1 INCHI: InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) INCHIKEY: InChIKey=HLFSDGLLUJUHTE-SNVBAGLBSA-N COLLISIONENERGY: 40 FORMULA: C9H9NO4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000074; CAS 487-54-7; HMDB HMDB00840; KEGG C07588; Comment: PrecursorMz=194.1, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 9 93.2 3 100.1 19 132.2 1 136.6 9 137.1 25 150.1 999 151.1 31 176.1 10 194.1 2 NAME: Pelargonic acid; LC-ESI-IT; MS2; m/z PRECURSORMZ: 157.2 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: CCCCCCCCC(O)=O INCHI: InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11) INCHIKEY: InChIKey=ZSCDBOWYZJWBIY-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C9H18O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000076; CAS 112-05-0; HMDB HMDB00847; KEGG C01601; LIPIDMAPS LMFA01010009; Comment: PrecursorMz=157.2, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 6 92.2 1 95.2 2 113.2 4 139.2 32 157.2 999 158.2 232 NAME: Theophylline; LC-ESI-IT; MS2; m/z PRECURSORMZ: 179.1 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(C(=O)1)C(=O)c(n2)c(nc2)N(C)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=ZSCDBOWYZJWBIY-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C7H8N4O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000080; CAS 58-55-9; HMDB HMDB01889; KEGG C07130; Comment: PrecursorMz=179.1, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 11 94.3 2 122.1 81 123.1 20 130.2 1 140.2 1 158.2 2 161.1 2 164.1 999 165.1 97 179.1 955 180.1 138 NAME: alpha-Hydroxyisovaleric acid; LC-ESI-IT; MS2; m/z PRECURSORMZ: 117.1 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(O)C(O)=O INCHI: InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8) INCHIKEY: InChIKey=ZSCDBOWYZJWBIY-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C5H10O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000081; CAS 600-37-3; HMDB HMDB00407; Comment: PrecursorMz=117.1, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 7 59.2 2 71 999 71.9 2 73 2 89 1 98 1 99.1 12 NAME: 5-Dodecenoic acid (12 PRECURSORMZ: 197.2 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: CCCCCCC=CCCCC(O)=O INCHI: InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h7-8H,2-6,9-11H2,1H3,(H,13,14)/b8-7- INCHIKEY: InChIKey=ZSCDBOWYZJWBIY-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C12H22O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000085; CAS 2430-94-6; HMDB HMDB00529; LIPIDMAPS LMFA01030226; Comment: PrecursorMz=197.2, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 5 59 60 179.2 999 180.3 110 197.3 679 198.3 120 NAME: Dihomo-alpha-linolenic acid (20 PRECURSORMZ: 305.4 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=CCC=CCC=CCCCCCCCCCC(O)=O INCHI: InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9- INCHIKEY: InChIKey=ZSCDBOWYZJWBIY-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C20H34O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000086; CAS 2091-27-2; LIPIDMAPS LMFA01030378; Comment: PrecursorMz=305.4, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 103 95.1 5 97.2 7 98.2 3 99.2 2 100.8 1 107.2 2 111.1 2 112.9 4 114.2 5 123.1 12 125.3 1 127.1 15 129.3 1 133.2 1 134 1 137.2 1 139.1 3 141.2 4 143.2 1 145.4 2 149 1 151.1 2 155.2 7 159.1 3 160.2 1 163.1 13 163.5 2 167.1 4 168.2 2 169.2 2 170.4 4 171.4 4 173.3 18 177.2 8 179.1 3 182.2 14 183.2 5 184 4 185.8 1 191.2 17 192.1 3 193.4 3 196 1 196.4 4 197.5 2 199 33 201 1 203.4 1 205.2 24 206.1 5 207.3 31 209.3 36 209.7 9 211.3 2 215.4 3 216.1 10 217.3 1 218.8 4 219.3 39 220.3 4 221 1 222.1 18 223 3 224.2 5 225 3 231.3 9 233.2 58 234.2 3 235.1 1 236.3 3 237.3 2 241.3 49 245.4 4 246.2 7 247.3 38 248.3 6 249.4 12 250.4 11 251.3 3 252.2 2 257.5 4 259.2 8 260 1 261.3 999 262.3 146 263.3 2 267.2 7 269.3 12 270.2 2 275.3 9 276.2 2 277.2 18 278 2 285.2 103 286.1 8 286.5 130 287.2 620 288.3 118 289.3 35 290.4 9 303.3 19 305.3 36 306.3 14 NAME: L-3-Methylhistidine; LC-ESI-IT; MS2; m/z PRECURSORMZ: 168.1 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)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=ZSCDBOWYZJWBIY-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C7H11N3O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000090; CAS 368-16-1; HMDB HMDB00479 HMDB00001; KEGG C01152; Comment: PrecursorMz=168.1, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 15 72.2 22 95.2 4 107.2 9 117.2 1 122.2 2 123.2 2 125.2 2 135.1 1 139.2 4 149.1 3 150.2 89 151.1 999 152.1 63 168.1 32 169.2 4 NAME: 3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acid; LC-ESI-IT; MS2; m/z PRECURSORMZ: 239.1 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: CCCc(o1)c(C)c(C(O)=O)c(CCC(O)=O)1 INCHI: InChI=1S/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16) INCHIKEY: InChIKey=ZSCDBOWYZJWBIY-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C12H16O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000094; CAS 86879-39-2; Comment: PrecursorMz=239.1, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 19 149.2 4 151.2 13 152.1 1 176.2 2 177.2 2 178.2 5 179.2 2 183 1 193.8 3 195.1 999 196.2 114 207 1 209 1 220.4 2 221.1 25 222.3 6 223.1 40 224 2 230.2 10 NAME: Taurochenodeoxycholic acid; LC-ESI-IT; MS2; m/z PRECURSORMZ: 498.3 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: 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)NCCS(O)(=O)=O INCHI: InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1 INCHIKEY: InChIKey=ZSCDBOWYZJWBIY-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C26H45NO6S RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000095; CAS 6009-98-9; HMDB HMDB00951; KEGG C05465; LIPIDMAPS LMST05040005; Comment: PrecursorMz=498.3, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 125 165.2 3 178.1 18 208.3 11 234.2 10 245.3 10 258.4 2 259.3 1 261.2 22 263.3 2 275.4 2 276.3 19 277.4 2 278.4 12 286.1 3 288.4 1 290.3 29 291.2 8 292.4 37 293.3 7 295.1 2 298.3 2 299.3 15 300.4 10 301.4 26 302.7 51 304.3 9 311.6 12 312.3 4 314.2 55 315 32 316.3 54 317.6 20 325.5 3 326.4 2 328.4 4 330.3 81 331.3 12 335.2 2 337.3 18 339.4 9 342.3 49 343.5 34 344.4 15 345.3 13 347.3 14 349.2 1 350.3 1 352.4 16 353.3 81 354.4 48 355.3 244 356.3 68 357.3 75 358.4 14 360.5 2 361.1 3 362.4 2 364.2 1 366.3 23 367.4 12 368.3 55 369.7 26 370.3 67 371.3 56 372.3 485 373.4 261 374.4 84 375.4 38 376.4 15 378.5 20 380.3 3 381.4 1 382.2 16 384.3 142 385.4 61 386.3 834 387.4 265 388.3 4 389.3 7 390.3 17 391.4 80 392.1 23 392.7 3 394.4 1 395.4 2 396.3 193 397.4 60 398.4 206 399.4 79 400.4 5 402.3 24 403.6 44 404.4 40 405.3 11 406.5 30 408.2 2 411.7 3 412.4 6 413.2 7 414.3 999 415.4 281 416.4 525 417.4 197 426.4 8 430.4 12 431.2 11 432.3 771 433.4 234 434.3 256 435.4 60 438.2 6 454.1 1 456.4 1 466.4 5 467.3 5 468.1 26 470.3 2 471.2 5 480.3 795 481.3 259 482.3 3 483.6 3 496.3 1 498.3 760 499.4 172 NAME: 10c-Undecenoic acid; LC-ESI-IT; MS2; m/z PRECURSORMZ: 183.3 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: C=CCCCCCCCCC(=O)O[H] INCHI: InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13) INCHIKEY: InChIKey=ZSCDBOWYZJWBIY-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C11H20O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000097; CAS 1333-28-4; LIPIDMAPS LMFA01030036; Comment: PrecursorMz=183.3, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 7 111.3 2 132.1 2 133.2 2 139.1 3 165.2 11 183.2 999 184.2 336 NAME: Methionine; LC-ESI-IT; MS2; m/z PRECURSORMZ: 148.2 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(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) INCHIKEY: InChIKey=ZSCDBOWYZJWBIY-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C5H11NO2S RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000102; CAS 63-68-3; HMDB HMDB00696; KEGG C00073; Comment: PrecursorMz=148.2, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 37 57.2 3 61 2 62.3 2 71.2 9 75.2 83 80 2 82.1 6 84.2 2 85.1 6 86.1 3 87.1 9 89.2 37 92.1 5 97.1 3 98.2 8 99.1 51 100.1 999 101.1 6 102.2 5 103.1 13 104.2 10 105.2 17 107 2 114 2 115.2 10 116.2 7 119.1 3 120.1 18 121 9 129.1 15 129.8 6 130.2 4 133.2 5 134.3 4 147.9 6 148.3 6 149.2 3 NAME: Decanoic acid; LC-ESI-IT; MS2; m/z PRECURSORMZ: 171.2 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: CCCCCCCCCC(O)=O INCHI: InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12) INCHIKEY: InChIKey=ZSCDBOWYZJWBIY-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C10H20O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000104; CAS 334-48-5; HMDB HMDB00511; KEGG C01571; LIPIDMAPS LMFA01010010; Comment: PrecursorMz=171.2, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 9 112.4 5 126.2 1 127.2 2 138.2 2 153.2 15 154.2 1 156.2 1 171.2 999 172.2 333 NAME: DL-3-Phenyllactic acid; LC-ESI-IT; MS2; m/z PRECURSORMZ: 165.1 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)cccc1 INCHI: InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) INCHIKEY: InChIKey=ZSCDBOWYZJWBIY-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C9H10O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000106; CAS 828-01-3; HMDB HMDB00779; KEGG C05607; Comment: PrecursorMz=165.1, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 6 73.2 9 103.2 3 119.2 13 147.1 999 148.1 47 165.2 5 NAME: Glycine, 5-oxo-L-prolyl-; LC-ESI-IT; MS2; m/z PRECURSORMZ: 185.1 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)CNC(=O)C([H])(C1)NC(=O)C1 INCHI: InChI=1S/C7H10N2O4/c10-5-2-1-4(9-5)7(13)8-3-6(11)12/h4H,1-3H2,(H,8,13)(H,9,10)(H,11,12)/t4-/m0/s1 INCHIKEY: InChIKey=ZSCDBOWYZJWBIY-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C7H10N2O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000107; CAS 29227-88-1; Comment: PrecursorMz=185.1, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 12 82.2 2 84.2 2 85.2 2 110.2 2 112.2 10 113.2 27 123.3 1 128.2 2 141.1 999 142.1 24 167.1 8 185.1 9 NAME: Eicosenoic acid; LC-ESI-IT; MS2; m/z PRECURSORMZ: 309.4 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: CCCCCCCCC=CCCCCCCCCCC(O)=O INCHI: InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9+ INCHIKEY: InChIKey=ZSCDBOWYZJWBIY-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C20H38O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000108; CAS 26764-41-0; LIPIDMAPS LMFA01030086; Comment: PrecursorMz=309.4, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 35 95.1 28 97.1 51 97.5 3 111 2 125.2 17 148.8 31 152.2 23 155.3 3 169.4 52 170.4 2 183.2 33 183.6 4 188.9 2 193.2 3 196.3 3 197.1 50 235.4 5 241.3 16 248.3 7 253.6 3 263.4 23 264.7 3 266.4 4 273.2 23 273.6 50 274.2 50 280.9 10 281.6 7 289.3 45 290.1 70 290.5 100 291.3 500 292.4 50 309.4 999 310.5 150 NAME: Dihomolinoleic acid (20 PRECURSORMZ: 307.3 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: CCCCCC=CCC=CCCCCCCCCCC(O)=O INCHI: InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)/b7-6-,10-9- INCHIKEY: InChIKey=NWJBWNIUGNXJGO-RPULLILYSA-N COLLISIONENERGY: 40 FORMULA: C20H36O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000110; CAS 2091-39-6; LIPIDMAPS LMFA01030130; Comment: PrecursorMz=307.3, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 4 289.2 999 290.3 200 307.4 100 308.4 50 NAME: Maltotriose; LC-ESI-IT; MS2; m/z PRECURSORMZ: 502.9 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(O1)C(O)C(O)C(O)C1OC(C(CO)3)C(O)C(O)C(O3)OC(C(CO)2)C(O)C(O)C(O)O2 INCHI: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1 INCHIKEY: InChIKey=NWJBWNIUGNXJGO-RPULLILYSA-N COLLISIONENERGY: 40 FORMULA: C18H32O16 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000111; CAS 1109-28-0; Comment: PrecursorMz=502.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 129 143.3 5 146.2 2 149 2 161.1 750 173 2 177.2 8 177.9 5 179.1 175 185.1 7 189 5 205.3 3 215 10 218.9 5 221.2 56 226.9 2 233 5 236.7 4 245.2 7 251 9 261.9 2 262.4 16 263 31 264.3 2 279.2 3 280.8 102 281.4 2 282.2 3 282.6 3 287.3 4 293.3 5 294.1 3 305 17 320.9 3 323.2 31 328.2 7 338.1 2 339 9 340.3 129 340.9 999 341.6 17 342.5 5 343.2 6 346.4 1 351 4 352.6 4 355.8 2 357.1 2 359.9 3 369.2 3 371.1 17 372 8 381.1 2 383.2 55 387 13 394 6 397.1 6 398 3 400.9 6 403.2 12 406.9 2 408.6 4 409.1 2 417.1 2 419.7 8 421.2 2 422.4 3 422.8 5 424.5 9 425 174 425.9 5 433.8 5 437 1 439.4 3 439.9 4 440.6 9 441.1 9 442.2 52 442.9 269 443.6 11 447.1 1 450.1 5 451.3 3 453.9 3 454.8 6 456.8 3 457.9 7 459.5 7 461.5 5 462.2 6 463.1 12 464 5 466.1 3 467.2 8 470.1 21 470.8 6 471.4 6 472.2 6 473.1 7 474.4 4 475.9 5 476.6 7 478 9 478.8 6 480.2 10 481.1 5 482.1 8 483.8 13 484.5 13 485 45 485.5 4 486 3 486.8 9 487.7 10 488.6 15 490 19 492.4 7 493 5 493.8 6 495.6 3 496.7 6 500.4 10 501.6 2 502.1 3 502.8 2 503.4 5 505.1 3 654.3 5 869.8 3 921.8 2 NAME: Isobar PRECURSORMZ: 179.2 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: OCC(O1)C(O)C(O)C(O)C(O)1 INCHI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 INCHIKEY: InChIKey=NWJBWNIUGNXJGO-RPULLILYSA-N COLLISIONENERGY: 40 FORMULA: C6H12O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000112; CAS 492-62-6; HMDB HMDB00122; KEGG C00267; Comment: PrecursorMz=179.2, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 48 59.2 31 71.2 52 73.3 2 75.2 3 81.3 3 83 1 85.1 7 87.1 138 89.1 769 95 2 97.1 5 99.2 7 100.1 4 101.2 131 103.2 2 104.3 2 106.2 24 106.8 84 107.5 3 113.1 211 115.2 11 116.1 10 117.1 6 119.1 481 125.1 57 127 1 129.1 2 129.8 2 131 237 133.5 4 134.2 7 135.1 8 136.4 3 137 1 138 4 140.1 3 141.6 2 143.1 999 144 3 145.4 2 149 152 149.9 2 151.2 1 152.1 2 161 873 162.2 5 162.9 2 180.3 1 NAME: Arachidonic acid; LC-ESI-IT; MS2; m/z PRECURSORMZ: 303.4 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: CCCCCC=CCC=CCC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15- INCHIKEY: InChIKey=NWJBWNIUGNXJGO-RPULLILYSA-N COLLISIONENERGY: 40 FORMULA: C20H32O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000113; CAS 506-32-1; HMDB HMDB01043; KEGG C00219; LIPIDMAPS LMFA01030001; Comment: PrecursorMz=303.4, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 28 93.1 3 95.2 2 107.2 3 141.1 5 163.2 2 177.2 6 179.2 2 183.3 2 191.3 5 197.4 1 201.3 5 205.3 171 211.2 2 217.3 4 219.2 4 225.3 2 231.3 5 233.3 2 257.5 2 259.3 999 260.3 8 261.3 12 265.1 4 267.3 11 268.3 1 283.4 5 285.3 102 286.3 5 NAME: Linoleic acid; LC-ESI-IT; MS2; m/z PRECURSORMZ: 279.3 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: CCCCCC=CCC=CCCCCCCCC(O)=O INCHI: InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- INCHIKEY: InChIKey=NWJBWNIUGNXJGO-RPULLILYSA-N COLLISIONENERGY: 40 FORMULA: C18H32O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000114; CAS 60-33-3; HMDB HMDB00673; KEGG C01595; LIPIDMAPS LMFA01030120; Comment: PrecursorMz=279.3, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 56 81.1 1 83.2 16 95.2 5 97.2 10 107.2 2 109.2 5 111.3 7 113.3 11 114.3 1 119.1 2 121.2 1 127.2 2 131.3 2 135.2 2 138.9 2 140.2 2 149.2 7 163.2 13 164.2 14 165.5 2 166.4 2 177.1 1 179.1 2 180.2 10 181.3 2 182.4 2 191.3 1 192.9 12 195.1 5 195.7 1 205.2 9 206.4 3 207.2 2 210.3 1 211.2 8 215.5 2 219.3 3 220.3 2 221.2 2 224.1 8 233.3 13 234.3 12 235.1 2 237 6 237.6 4 243.3 23 244.2 4 248.2 1 249.3 2 259.3 69 260.4 49 261.3 999 262.3 177 279.3 34 280.3 4 337.8 4 NAME: N-Acetylalanine; 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: CC(=O)NC([H])(C)C(O)=O INCHI: InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1 INCHIKEY: InChIKey=NWJBWNIUGNXJGO-RPULLILYSA-N COLLISIONENERGY: 40 FORMULA: C5H9NO3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000115; CAS 97-69-8; HMDB HMDB00766; KEGG C02847; Comment: PrecursorMz=130.1, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 2 88.1 999 130.1 63 NAME: Taurocholic acid; LC-ESI-IT; MS2; m/z PRECURSORMZ: 514.3 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: [C@H](C1)(O)CC[C@]([C@H]24)(C)[C@@H]1C[C@H]([C@H]2[C@@H]([C@@](C)([C@H](C4)O)3)CC[C@H]([C@H](C)CCC(=O)NCCS(O)(=O)=O)3)O 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=NWJBWNIUGNXJGO-RPULLILYSA-N COLLISIONENERGY: 40 FORMULA: C26H45NO7S RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000116; CAS 145-42-6; HMDB HMDB00036; KEGG C05122; LIPIDMAPS LMST05040001; Comment: PrecursorMz=514.3, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 302 147.1 18 148.2 4 163.3 1 165 6 170.3 5 175.2 2 176.2 4 177.2 29 178.1 9 179.3 4 179.8 5 181.4 3 181.9 32 182.4 4 183.2 10 189.1 7 192.2 14 195.2 4 197.3 3 199.2 6 200.1 5 201.2 5 203.3 15 205.2 7 206.1 13 207.2 2 207.9 11 209.2 7 211.7 7 213.4 7 215.3 11 216.4 2 217.1 15 218.4 5 219.2 7 220.1 10 221.4 14 223.4 3 225.2 6 226.2 2 227.4 13 228.4 6 229.2 10 230.2 5 231.1 6 232.2 3 233.3 9 234.4 3 235.2 2 236 2 237.1 2 238.4 4 239.2 6 241.2 7 242.4 7 243.3 24 244.1 7 245.2 12 246.4 4 247 4 248.2 5 250.1 3 251.4 9 253.4 10 254.2 15 255.2 4 256.3 8 256.9 15 257.4 14 258.4 9 259.2 22 260.2 4 261.2 23 262.2 8 263.3 6 264.2 8 265.3 4 267.4 5 268.5 6 269.3 13 270 12 271.2 7 273.4 3 274.3 20 275.5 41 276.2 12 277.3 15 278.4 8 279.2 14 280 4 281.3 8 282.2 4 283.4 6 284.2 6 285.2 9 286.2 24 287 3 288.3 15 289.2 2 289.9 12 290.3 3 291.2 7 292.2 8 293.3 4 294.4 1 295 9 296.2 6 296.7 12 297.3 25 298.2 14 299.3 12 300.4 15 301.7 24 302.2 7 303 5 303.9 6 304.4 9 305.3 3 306.6 5 307.4 7 308.4 11 309.1 3 309.6 8 310.2 2 312.5 3 313.4 15 314.2 38 314.6 4 315.3 37 316.4 13 317.3 8 318.2 10 318.8 38 319.3 23 320.2 8 321.4 10 322.4 4 322.9 6 323.3 49 324.3 17 325.2 17 326.2 9 326.8 9 327.2 12 328.3 65 329.3 43 330.3 28 331.2 4 332.2 8 333.3 66 334.3 25 335.3 108 336.3 19 337.4 18 337.9 13 339.1 15 339.6 24 340.3 17 340.7 16 341.6 16 342.5 21 343.2 34 344.3 15 345.3 18 345.8 6 346.3 6 348.2 21 349.3 12 350.2 12 350.8 7 351.3 159 352.2 35 352.6 86 353.2 877 354.3 220 355.3 9 356.3 21 356.7 3 357.4 9 358.3 10 359.2 16 360.3 5 362.2 4 364.4 8 365.2 14 366.2 15 367.3 15 368.3 61 369.3 197 370.3 184 371.3 380 372.3 87 373.4 23 373.8 9 374.4 5 376.3 14 377.2 3 378.4 15 379 3 380.1 33 381.4 5 382.1 21 383 34 384.3 9 385.3 10 386.3 24 387.3 35 388.3 53 389.3 59 390.2 13 390.7 4 391.2 25 392.2 32 393.6 30 394.3 59 395.2 54 396.3 57 397.3 22 398.5 15 399.4 19 400.1 131 401.5 17 402.4 68 403.4 11 404.3 8 405.8 13 406.4 13 407.4 6 408.4 19 410.3 49 411.5 19 412.3 268 413.4 86 414.4 115 415.4 37 418.4 5 419.6 6 420.3 6 421.2 2 424.3 30 425.2 6 426.5 6 427.4 20 428.3 16 429.3 14 430.3 132 431.3 42 431.7 48 432.4 104 433 3 433.4 29 434.5 3 435.3 4 438.6 2 440.2 7 441.9 10 442.3 13 443.4 2 444.3 6 445.9 8 446.3 10 448.2 8 449.7 4 450.4 57 451.4 17 452.1 5 454.2 10 455.3 32 456.1 4 460.4 10 465.1 2 466.3 5 467.3 8 468.3 8 469.2 28 470.3 23 471.2 14 472.3 6 475.4 1 477.4 3 479.4 8 480.8 2 481.5 3 482.2 26 483.3 5 484.4 3 485.2 6 486.4 20 487.3 4 493.3 78 494.1 2 494.8 3 495.3 62 496.3 999 497.3 312 498.3 13 511.3 14 512.3 72 513.3 47 514.3 595 515.3 147 833.4 4 NAME: 10-Heptadecenoic acid (17 PRECURSORMZ: 267.3 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: CCCCCCC=CCCCCCCCCC(O)=O INCHI: InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h7-8H,2-6,9-16H2,1H3,(H,18,19)/b8-7- INCHIKEY: InChIKey=NWJBWNIUGNXJGO-RPULLILYSA-N COLLISIONENERGY: 40 FORMULA: C17H32O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000118; CAS 29743-97-3; LIPIDMAPS LMFA01030283; Comment: PrecursorMz=267.3, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 8 223.1 130 235 150 237.1 140 249.3 639 250.2 120 253 180 267.3 999 268.3 390 NAME: Uridine; LC-ESI-IT; MS2; m/z PRECURSORMZ: 243.1 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[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=NWJBWNIUGNXJGO-RPULLILYSA-N COLLISIONENERGY: 40 FORMULA: C9H12N2O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000120; CAS 58-96-8; HMDB HMDB00296; KEGG C00299; Comment: PrecursorMz=243.1, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 18 82.2 3 108.2 3 110.1 135 111.1 323 117.1 7 122.2 2 126.2 3 132.1 6 138.2 5 140.1 51 152.1 110 153.1 56 164.2 3 182.1 19 183.1 2 200.1 999 201.1 2 225.1 3 NAME: 3-methyl-2-oxovalerate; LC-ESI-IT; MS2; m/z PRECURSORMZ: 129.2 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: CCC(C)C(=O)C(O)=O INCHI: InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) INCHIKEY: InChIKey=NWJBWNIUGNXJGO-RPULLILYSA-N COLLISIONENERGY: 40 FORMULA: C6H10O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000121; CAS 1460-34-0; HMDB HMDB03736; KEGG C00671; Comment: PrecursorMz=129.2, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 24 57.2 5 58.2 3 59.2 6 69.3 3 71.2 3 73.2 3 82.3 4 83.3 7 84.3 8 85.2 815 86.1 7 87.2 2 97.2 3 98.2 4 99.3 7 100.2 6 101.2 376 102.2 2 110.1 4 111.2 20 113.1 4 128.1 11 129.2 999 130.2 84 NAME: Hyodeoxycholic acid; LC-ESI-IT; MS2; m/z PRECURSORMZ: 391.4 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(C3([H])4)([H])(O)CC(C1([H])2)(C(C3(C)CCC([H])(O)C4)([H])CCC(C([H])(CC2)C([H])(C)CCC(O)=O)1C)[H] INCHI: InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1 INCHIKEY: InChIKey=NWJBWNIUGNXJGO-RPULLILYSA-N COLLISIONENERGY: 40 FORMULA: C24H40O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000122; CAS 83-49-8; HMDB HMDB00733; KEGG C15517; Comment: PrecursorMz=391.4, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 57 135.2 9 143.2 16 145 2 175.5 20 191.4 13 196.2 5 198.1 6 207.9 1 220.2 6 225.2 3 233.3 2 243.4 15 246.1 17 251.4 1 267.2 9 273.5 16 275.1 1 285.4 6 287.4 11 288.4 5 290.2 17 311.3 13 315.3 5 316.2 4 318.3 13 319.3 4 326.3 2 327.3 21 328.4 1 328.8 43 329.4 65 330.5 24 331.2 29 337.3 2 338.4 3 339.1 3 344.4 1 345.3 7 346.9 6 347.4 5 353.4 2 353.9 8 355.4 88 356.3 30 360.5 7 363 6 363.5 6 364.2 17 371.4 7 372.2 6 373.3 999 374.3 231 375.2 4 379.1 1 390.9 27 391.4 15 392.4 12 NAME: 4-Pyridoxic acid; 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: 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=NWJBWNIUGNXJGO-RPULLILYSA-N COLLISIONENERGY: 40 FORMULA: C8H9NO4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000123; CAS 82-82-6; HMDB HMDB00017; KEGG C00847; Comment: PrecursorMz=182.1, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 6 108.2 6 137.2 5 138.1 999 139.1 59 164.1 2 182.2 7 NAME: D-(+)-Pantothenic acid; LC-ESI-IT; MS2; m/z PRECURSORMZ: 218.2 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: 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=NWJBWNIUGNXJGO-RPULLILYSA-N COLLISIONENERGY: 40 FORMULA: C9H17NO5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000131; CAS 137-08-6; HMDB HMDB00210; KEGG C00864; Comment: PrecursorMz=218.2, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 6 71.2 9 88.1 999 89.2 5 146.1 111 147.1 2 173.2 2 NAME: Bilirubin; LC-ESI-IT; MS2; m/z PRECURSORMZ: 583.2 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: c(=O)(c(C=C)4)nc(c4C)=Cc(c(C)3)nc(c3CCC(O)=O)Cc(c(CCC(O)=O)1)nc(C=c(c(C=C)2)nc(c2C)=O)c(C)1 INCHI: InChI=1S/C33H36N4O6/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/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14- INCHIKEY: InChIKey=NWJBWNIUGNXJGO-RPULLILYSA-N COLLISIONENERGY: 40 FORMULA: C33H36N4O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000136; CAS 635-65-4; HMDB HMDB00054; KEGG C00486; Comment: PrecursorMz=583.2, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 6 213.2 30 241.2 90 253.2 90 285.1 999 286.1 40 539.2 120 NAME: Deoxycholic acid; LC-ESI-IT; MS2; m/z PRECURSORMZ: 391.4 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(C1(C)4)([H])(C(C)CCC(O)=O)CCC1(C(C3([H])CC4O)([H])CCC(C3(C)2)([H])CC(O)CC2)[H] INCHI: InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 INCHIKEY: InChIKey=YLPBXIKWXNRACS-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C24H40O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000137; CAS 83-44-3; HMDB HMDB00626; KEGG C04483; LIPIDMAPS LMST04010040; Comment: PrecursorMz=391.4, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 38 243.3 5 299.5 5 310.2 2 311.4 4 312.3 2 314.2 7 317.4 7 318.4 2 319.4 5 325.4 8 326.3 14 326.7 14 327.3 285 328.4 89 329.3 267 330.4 61 337.4 4 342.4 1 343.4 54 344.4 16 345.3 999 346.3 266 347.3 475 348.4 118 353.3 4 354.3 19 355.3 317 356.3 74 362.4 3 363.5 2 364.4 8 364.9 19 365.5 2 366 1 371.3 4 372.3 2 373.3 20 374.3 4 NAME: Octanoic acid; LC-ESI-IT; MS2; m/z PRECURSORMZ: 143.2 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: CCCCCCCC(O)=O INCHI: InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10) INCHIKEY: InChIKey=YLPBXIKWXNRACS-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C8H16O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000140; CAS 124-07-2; HMDB HMDB00482; KEGG C06423; LIPIDMAPS LMFA01010008; Comment: PrecursorMz=143.2, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 3 125.2 4 143.1 999 144.2 111 NAME: Maltotetraose; LC-ESI-IT; MS2; m/z PRECURSORMZ: 665.1 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[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]([C@@H](CO)4)[C@H](O)[C@@H](O)[C@H](O4)O[C@H]([C@@H](CO)3)[C@H](O)[C@@H](O)[C@H](O3)O[C@H]([C@@H](CO)2)[C@H](O)[C@@H](O)C(O)O2 INCHI: InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21?,22-,23-,24-/m1/s1 INCHIKEY: InChIKey=YLPBXIKWXNRACS-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C24H42O21 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000141; CAS 34612-38-9; HMDB HMDB01296; KEGG C02052; Comment: PrecursorMz=665.1, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 142 203.4 3 219.2 1 221.2 50 233 4 245.1 3 251.2 3 256.9 3 262.4 5 263 32 279.4 3 281 139 282.1 1 292.6 2 293.1 1 305.2 11 321.2 3 321.7 2 322.5 2 323.2 16 339.1 2 339.9 4 341 832 341.7 5 343.1 1 347.4 3 364.9 2 369 2 383.2 149 383.9 2 400.7 2 406 3 422.9 6 424.5 56 425.1 383 425.8 3 434.2 4 440.4 2 441 2 441.5 12 442.2 103 442.9 590 443.6 4 444.1 3 445.2 2 456.3 2 461 3 467.2 3 483.4 3 483.9 8 485 10 501.4 2 502.3 45 502.9 999 503.6 9 504.3 4 520.9 1 532 6 543.2 4 544.1 1 545.3 208 545.9 4 549 7 557 4 561.5 4 567 2 570.2 2 571.2 3 574.7 4 575.9 1 579.6 4 580.3 3 585.1 1 585.7 1 587.1 477 587.7 3 588.8 2 591 3 593.6 5 602.5 2 603.2 5 604.3 89 605 530 605.7 4 606.5 1 609.2 5 613.8 4 615.5 3 616.4 3 618.7 7 619.9 3 620.7 2 621.2 3 621.7 2 624 6 625 4 625.6 2 627.9 2 628.5 3 629.3 6 631.8 8 632.7 5 633.5 8 634.6 4 635.4 5 636.9 2 637.4 7 637.9 9 638.5 1 639 1 639.9 4 640.8 7 641.8 14 642.4 9 643.6 9 644.3 2 644.8 12 646.3 26 647 18 648.2 7 649.3 1 650 12 650.9 10 651.5 4 652.3 16 653 7 653.8 8 654.3 4 655 6 655.7 3 656.4 6 657.8 8 663.9 3 664.8 2 665.8 4 675.9 3 690.4 4 857.7 2 859.8 5 885.6 2 906.5 5 975.5 4 989 4 NAME: Inosine; LC-ESI-IT; MS2; m/z PRECURSORMZ: 267.2 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[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=YLPBXIKWXNRACS-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C10H12N4O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000143; CAS 58-63-9; HMDB HMDB00195; KEGG C00294; Comment: PrecursorMz=267.2, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 12 92.2 6 108.1 2 135.1 999 136.1 65 149.2 2 177.1 5 205 2 222.1 2 223 8 224.1 2 249.1 3 267.1 2 NAME: 1-Hexanoic acid; LC-ESI-IT; MS2; m/z PRECURSORMZ: 115.2 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: CCCCCC(O)=O INCHI: InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8) INCHIKEY: InChIKey=YLPBXIKWXNRACS-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C6H12O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000145; CAS 142-62-1; HMDB HMDB00535; KEGG C01585; LIPIDMAPS LMFA01010006; Comment: PrecursorMz=115.2, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 18 58.1 6 59.2 8 71.1 630 71.7 3 72.2 6 82.3 4 83.1 3 85.1 15 86.2 8 87.2 15 88.2 13 96.3 3 97.2 30 98.1 9 100.4 6 101.3 4 115.2 999 116.2 28 NAME: p-Cresol sulfate; LC-ESI-IT; MS2; m/z PRECURSORMZ: 187.1 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(c1)ccc(c1)OS(O)(=O)=O INCHI: InChI=1S/C7H8O4S/c1-6-2-4-7(5-3-6)11-12(8,9)10/h2-5H,1H3,(H,8,9,10) INCHIKEY: InChIKey=YLPBXIKWXNRACS-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C7H8O4S RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000146; CAS 3233-58-7; HMDB HMDB11635; Comment: PrecursorMz=187.1, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 41 80.1 674 81.1 593 82.2 5 91.2 3 92.2 1 93.2 2 107.1 999 108.2 38 118.2 1 119.1 1 123.1 4 124.2 5 125.3 4 128.3 2 136.1 3 143 3 147 3 148.1 2 154.2 1 155 6 156.1 1 157 11 158 3 161.4 5 164.2 7 164.7 5 165.3 4 167.1 2 168.1 3 169.1 10 170.2 1 171.1 3 173.2 8 174.1 4 177.2 2 179 2 186.5 1 187.1 157 188.1 29 191 1 291.9 4 NAME: Myristic acid; LC-ESI-IT; MS2; m/z PRECURSORMZ: 227.3 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: CCCCCCCCCCCCCC(O)=O INCHI: InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16) INCHIKEY: InChIKey=YLPBXIKWXNRACS-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C14H28O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000147; CAS 544-63-8; HMDB HMDB00806; KEGG C06424; LIPIDMAPS LMFA01010014; Comment: PrecursorMz=227.3, PrecursorType=[M-H]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 6 183.1 4 209.2 34 210.2 3 224.8 2 227.2 999 228.3 607 NAME: 1-Linoleoylglycerol; LC-ESI-IT; MS2; m/z PRECURSORMZ: 279.2 PRECURSORTYPE: [M-C3H7O2]- 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=CCC=CCCCCCCCC(=O)OCC(O)CO INCHI: InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9- INCHIKEY: InChIKey=YLPBXIKWXNRACS-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C21H38O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank MT000148; CAS 2277-28-3; LIPIDMAPS LMGL01010006; Comment: PrecursorMz=279.2, PrecursorType=[M-C3H7O2]-, InstrumentType=LC-ESI-IT, CE=40 Num Peaks: 31 83.3 6 95.2 8 96.1 3 97.3 6 107.2 9 109 5 111 5 121 10 123.2 17 137 4 138.3 5 141.1 6 147.1 4 154.7 4 195.3 5 197.1 4 205.2 9 206.5 13 207.2 8 219.2 5 226.3 5 233.1 4 243.3 34 244.3 11 245.5 3 259.3 73 261.2 999 262.3 178 265.3 6 279.3 28 280.3 12 NAME: Glucoibarin; LC-ESI-ITFT; MS2; HCD; CE 15.0 eV; [M-H]- PRECURSORMZ: 478 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 INCHI: InChI=1S/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/b16-11+/t10-,12-,13+,14-,15+,28?/m1/s1 INCHIKEY: InChIKey=YLPBXIKWXNRACS-UHFFFAOYNA-N COLLISIONENERGY: 15.0 FORMULA: C15H29NO10S3 RETENTIONTIME: 460.228 IONMODE: Negative Links: MassBank CE000194; PUBCHEM CID; Comment: PrecursorMz=478, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15.0eV Num Peaks: 3 299.1176 11 477.9346 7 478.087 999 NAME: Glucoibarin; LC-ESI-ITFT; MS2; HCD; CE 25.0 eV; [M-H]- PRECURSORMZ: 478 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 INCHI: InChI=1S/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/b16-11+/t10-,12-,13+,14-,15+,28?/m1/s1 INCHIKEY: InChIKey=YLPBXIKWXNRACS-UHFFFAOYNA-N COLLISIONENERGY: 25.0 FORMULA: C15H29NO10S3 RETENTIONTIME: 462.692 IONMODE: Negative Links: MassBank CE000195; PUBCHEM CID; Comment: PrecursorMz=478, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=25.0eV Num Peaks: 3 291.6183 10 299.141 20 478.0863 999 NAME: Glucoibarin; LC-ESI-ITFT; MS2; HCD; CE 5.0 eV; [M-H]- PRECURSORMZ: 478 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 INCHI: InChI=1S/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/b16-11+/t10-,12-,13+,14-,15+,28?/m1/s1 INCHIKEY: InChIKey=YLPBXIKWXNRACS-UHFFFAOYNA-N COLLISIONENERGY: 5.0 FORMULA: C15H29NO10S3 RETENTIONTIME: 457.421 IONMODE: Negative Links: MassBank CE000196; PUBCHEM CID; Comment: PrecursorMz=478, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=5.0eV Num Peaks: 5 299.1349 8 477.9348 5 477.9954 4 478.0874 999 478.2169 5 NAME: Glucoibarin; LC-ESI-ITFT; MS2; HCD; CE 35.0 eV; [M-H]- PRECURSORMZ: 478 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 INCHI: InChI=1S/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/b16-11+/t10-,12-,13+,14-,15+,28?/m1/s1 INCHIKEY: InChIKey=YLPBXIKWXNRACS-UHFFFAOYNA-N COLLISIONENERGY: 35.0 FORMULA: C15H29NO10S3 RETENTIONTIME: 452.488 IONMODE: Negative Links: MassBank CE000197; PUBCHEM CID; Comment: PrecursorMz=478, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35.0eV Num Peaks: 4 291.5933 13 299.1369 25 414.087 22 478.0877 999 NAME: Glucoibarin; LC-ESI-ITFT; MS2; HCD; CE 20.0 eV; [M-H]- PRECURSORMZ: 478 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 INCHI: InChI=1S/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/b16-11+/t10-,12-,13+,14-,15+,28?/m1/s1 INCHIKEY: InChIKey=YLPBXIKWXNRACS-UHFFFAOYNA-N COLLISIONENERGY: 20.0 FORMULA: C15H29NO10S3 RETENTIONTIME: 461.452 IONMODE: Negative Links: MassBank CE000198; PUBCHEM CID; Comment: PrecursorMz=478, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=20.0eV Num Peaks: 2 299.1381 15 478.0866 999 NAME: Glucoibarin; LC-ESI-ITFT; MS2; HCD; CE 30.0 eV; [M-H]- PRECURSORMZ: 478 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 INCHI: InChI=1S/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/b16-11+/t10-,12-,13+,14-,15+,28?/m1/s1 INCHIKEY: InChIKey=YLPBXIKWXNRACS-UHFFFAOYNA-N COLLISIONENERGY: 30.0 FORMULA: C15H29NO10S3 RETENTIONTIME: 463.94 IONMODE: Negative Links: MassBank CE000199; PUBCHEM CID; Comment: PrecursorMz=478, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30.0eV Num Peaks: 2 299.1201 29 478.0864 999 NAME: Glucoibarin; LC-ESI-ITFT; MS2; HCD; CE 45.0 eV; [M-H]- PRECURSORMZ: 478 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 INCHI: InChI=1S/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/b16-11+/t10-,12-,13+,14-,15+,28?/m1/s1 INCHIKEY: InChIKey=WSEQXVZVJXJVFP-UHFFFAOYNA-N COLLISIONENERGY: 45.0 FORMULA: C15H29NO10S3 RETENTIONTIME: 467.69 IONMODE: Negative Links: MassBank CE000200; PUBCHEM CID; Comment: PrecursorMz=478, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45.0eV Num Peaks: 3 299.1339 74 414.0893 141 478.0872 999 NAME: Glucoibarin; LC-ESI-ITFT; MS2; HCD; CE 40.0 eV; [M-H]- PRECURSORMZ: 478 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 INCHI: InChI=1S/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/b16-11+/t10-,12-,13+,14-,15+,28?/m1/s1 INCHIKEY: InChIKey=WSEQXVZVJXJVFP-UHFFFAOYNA-N COLLISIONENERGY: 40.0 FORMULA: C15H29NO10S3 RETENTIONTIME: 466.445 IONMODE: Negative Links: MassBank CE000201; PUBCHEM CID; Comment: PrecursorMz=478, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=40.0eV Num Peaks: 4 291.6305 30 299.1454 59 414.0944 48 478.0873 999 NAME: Glucoibarin; LC-ESI-ITFT; MS2; HCD; CE 50.0 eV; [M-H]- PRECURSORMZ: 478 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 INCHI: InChI=1S/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/b16-11+/t10-,12-,13+,14-,15+,28?/m1/s1 INCHIKEY: InChIKey=WSEQXVZVJXJVFP-UHFFFAOYNA-N COLLISIONENERGY: 50.0 FORMULA: C15H29NO10S3 RETENTIONTIME: 456.174 IONMODE: Negative Links: MassBank CE000202; PUBCHEM CID; Comment: PrecursorMz=478, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=50.0eV Num Peaks: 13 252.0369 6 259.0135 7 274.9896 6 290.9853 10 291.6053 4 299.1044 8 414.0894 260 463.0651 24 477.6398 4 477.9344 6 478.0875 999 478.2358 5 478.5453 5 NAME: Glucoibarin; LC-ESI-ITFT; MS2; HCD; CE 10.0 eV; [M-H]- PRECURSORMZ: 478 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 INCHI: InChI=1S/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/b16-11+/t10-,12-,13+,14-,15+,28?/m1/s1 INCHIKEY: InChIKey=WSEQXVZVJXJVFP-UHFFFAOYNA-N COLLISIONENERGY: 10.0 FORMULA: C15H29NO10S3 RETENTIONTIME: 458.808 IONMODE: Negative Links: MassBank CE000203; PUBCHEM CID; Comment: PrecursorMz=478, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=10.0eV Num Peaks: 2 299.1361 137 478.0872 999 NAME: Glucoibarin; LC-ESI-ITFT; MS2; HCD; CE 65.0 eV; [M-H]- PRECURSORMZ: 478 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 INCHI: InChI=1S/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/b16-11+/t10-,12-,13+,14-,15+,28?/m1/s1 INCHIKEY: InChIKey=WSEQXVZVJXJVFP-UHFFFAOYNA-N COLLISIONENERGY: 65.0 FORMULA: C15H29NO10S3 RETENTIONTIME: 464.161 IONMODE: Negative Links: MassBank CE000204; PUBCHEM CID; Comment: PrecursorMz=478, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=65.0eV Num Peaks: 8 220.0646 96 252.037 99 259.0122 84 274.9896 69 299.0091 52 414.0896 999 463.0641 277 478.0872 587 NAME: Glucoibarin; LC-ESI-ITFT; MS2; HCD; CE 90.0 eV; [M-H]- PRECURSORMZ: 478 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 INCHI: InChI=1S/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/b16-11+/t10-,12-,13+,14-,15+,28?/m1/s1 INCHIKEY: InChIKey=WSEQXVZVJXJVFP-UHFFFAOYNA-N COLLISIONENERGY: 90.0 FORMULA: C15H29NO10S3 RETENTIONTIME: 460.203 IONMODE: Negative Links: MassBank CE000205; PUBCHEM CID; Comment: PrecursorMz=478, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90.0eV Num Peaks: 23 135.9711 770 138.9704 231 168.9507 217 172.0801 414 178.018 99 188.0761 78 192.0333 835 220.0648 981 221.0638 186 236.0777 188 241.0022 106 252.0369 960 253.0389 79 259.0129 999 274.99 735 285.0297 82 291.6169 96 299.0337 154 372.0414 87 414.0897 606 415.0931 112 463.064 695 464.0683 123 NAME: Glucoibarin; LC-ESI-ITFT; MS2; HCD; CE 60.0 eV; [M-H]- PRECURSORMZ: 478 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 INCHI: InChI=1S/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/b16-11+/t10-,12-,13+,14-,15+,28?/m1/s1 INCHIKEY: InChIKey=WSEQXVZVJXJVFP-UHFFFAOYNA-N COLLISIONENERGY: 60.0 FORMULA: C15H29NO10S3 RETENTIONTIME: 462.801 IONMODE: Negative Links: MassBank CE000206; PUBCHEM CID; Comment: PrecursorMz=478, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60.0eV Num Peaks: 13 74.99142 90 79.95773 50 95.95253 415 96.96031 999 128.9322 24 220.0654 58 252.038 52 259.014 35 274.9902 34 299.0088 42 414.0901 379 463.0657 34 478.0886 159 NAME: Glucoibarin; LC-ESI-ITFT; MS2; HCD; CE 80.0 eV; [M-H]- PRECURSORMZ: 478 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 INCHI: InChI=1S/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/b16-11+/t10-,12-,13+,14-,15+,28?/m1/s1 INCHIKEY: InChIKey=WSEQXVZVJXJVFP-UHFFFAOYNA-N COLLISIONENERGY: 80.0 FORMULA: C15H29NO10S3 RETENTIONTIME: 457.694 IONMODE: Negative Links: MassBank CE000207; PUBCHEM CID; Comment: PrecursorMz=478, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=80.0eV Num Peaks: 26 135.9712 174 138.9708 48 163.0612 23 168.9509 73 172.0805 105 192.0335 215 220.0647 474 221.0318 27 221.0656 53 227.024 25 236.0782 133 241.0021 26 252.0373 465 253.0418 39 259.0131 402 260.0155 28 274.9898 331 285.0295 65 299.0374 42 358.0269 38 372.0418 50 414.0902 999 415.0928 174 463.0643 641 464.068 121 478.0877 118 NAME: Glucoibarin; LC-ESI-ITFT; MS2; HCD; CE 75.0 eV; [M-H]- PRECURSORMZ: 478 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 INCHI: InChI=1S/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/b16-11+/t10-,12-,13+,14-,15+,28?/m1/s1 INCHIKEY: InChIKey=WSEQXVZVJXJVFP-UHFFFAOYNA-N COLLISIONENERGY: 75.0 FORMULA: C15H29NO10S3 RETENTIONTIME: 456.449 IONMODE: Negative Links: MassBank CE000208; PUBCHEM CID; Comment: PrecursorMz=478, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75.0eV Num Peaks: 20 135.971 68 168.9509 29 172.0803 52 192.0332 76 220.0647 242 221.0654 29 227.0243 23 236.0781 68 252.0372 249 259.0128 212 274.9896 175 285.0281 38 299.0356 35 372.0405 19 414.0895 999 415.0926 130 463.0641 533 464.0665 71 478.0872 207 479.092 28 NAME: Glucoibarin; LC-ESI-ITFT; MS2; HCD; CE 55.0 eV; [M-H]- PRECURSORMZ: 478 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 INCHI: InChI=1S/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/b16-11+/t10-,12-,13+,14-,15+,28?/m1/s1 INCHIKEY: InChIKey=WSEQXVZVJXJVFP-UHFFFAOYNA-N COLLISIONENERGY: 55.0 FORMULA: C15H29NO10S3 RETENTIONTIME: 471.627 IONMODE: Negative Links: MassBank CE000209; PUBCHEM CID; Comment: PrecursorMz=478, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=55.0eV Num Peaks: 4 299.0164 162 414.0888 617 463.0627 111 478.0865 999 NAME: Glucoibarin; LC-ESI-ITFT; MS2; HCD; CE 85.0 eV; [M-H]- PRECURSORMZ: 478 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 INCHI: InChI=1S/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/b16-11+/t10-,12-,13+,14-,15+,28?/m1/s1 INCHIKEY: InChIKey=WSEQXVZVJXJVFP-UHFFFAOYNA-N COLLISIONENERGY: 85.0 FORMULA: C15H29NO10S3 RETENTIONTIME: 458.943 IONMODE: Negative Links: MassBank CE000210; PUBCHEM CID; Comment: PrecursorMz=478, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=85.0eV Num Peaks: 6 220.0635 553 252.0376 579 291.6091 494 299.0331 999 414.0907 672 463.0623 613 NAME: Glucoibarin; LC-ESI-ITFT; MS2; HCD; CE 70.0 eV; [M-H]- PRECURSORMZ: 478 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 INCHI: InChI=1S/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/b16-11+/t10-,12-,13+,14-,15+,28?/m1/s1 INCHIKEY: InChIKey=WSEQXVZVJXJVFP-UHFFFAOYNA-N COLLISIONENERGY: 70.0 FORMULA: C15H29NO10S3 RETENTIONTIME: 455.199 IONMODE: Negative Links: MassBank CE000211; PUBCHEM CID; Comment: PrecursorMz=478, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=70.0eV Num Peaks: 9 220.0643 139 252.0368 147 259.0127 112 274.9897 115 291.5918 46 299.0209 73 414.0891 999 463.0635 466 478.0869 382 NAME: beta-D-Glucopyranose,1-thio-,1-(5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate; LC-ESI-ITFT; MS2; HCD; CE 15.0 eV; [M-H]- PRECURSORMZ: 450.0204 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(O)1)OC(S)(C(O)C(O)1)C(CC=CS(C)=O)C(=O)NOS(O)(=O)=O INCHI: InChI=1S/C12H21NO11S3/c1-26(19)4-2-3-6(11(18)13-24-27(20,21)22)12(25)10(17)9(16)8(15)7(5-14)23-12/h2,4,6-10,14-17,25H,3,5H2,1H3,(H,13,18)(H,20,21,22)/b4-2+/t6?,7-,8-,9+,10-,12+,26?/m1/s1 INCHIKEY: InChIKey=WSEQXVZVJXJVFP-UHFFFAOYNA-N COLLISIONENERGY: 15.0 FORMULA: C12H21NO11S3 RETENTIONTIME: 271.042 IONMODE: Negative Links: MassBank CE000240; PUBCHEM CID; Comment: PrecursorMz=450.0204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15.0eV Num Peaks: 2 450.0568 999 450.1786 6 NAME: beta-D-Glucopyranose,1-thio-,1-(5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate; LC-ESI-ITFT; MS2; HCD; CE 25.0 eV; [M-H]- PRECURSORMZ: 450.0204 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(O)1)OC(S)(C(O)C(O)1)C(CC=CS(C)=O)C(=O)NOS(O)(=O)=O INCHI: InChI=1S/C12H21NO11S3/c1-26(19)4-2-3-6(11(18)13-24-27(20,21)22)12(25)10(17)9(16)8(15)7(5-14)23-12/h2,4,6-10,14-17,25H,3,5H2,1H3,(H,13,18)(H,20,21,22)/b4-2+/t6?,7-,8-,9+,10-,12+,26?/m1/s1 INCHIKEY: InChIKey=WSEQXVZVJXJVFP-UHFFFAOYNA-N COLLISIONENERGY: 25.0 FORMULA: C12H21NO11S3 RETENTIONTIME: 273.534 IONMODE: Negative Links: MassBank CE000241; PUBCHEM CID; Comment: PrecursorMz=450.0204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=25.0eV Num Peaks: 1 450.0559 999 NAME: beta-D-Glucopyranose,1-thio-,1-(5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate; LC-ESI-ITFT; MS2; HCD; CE 5.0 eV; [M-H]- PRECURSORMZ: 450.0204 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(O)1)OC(S)(C(O)C(O)1)C(CC=CS(C)=O)C(=O)NOS(O)(=O)=O INCHI: InChI=1S/C12H21NO11S3/c1-26(19)4-2-3-6(11(18)13-24-27(20,21)22)12(25)10(17)9(16)8(15)7(5-14)23-12/h2,4,6-10,14-17,25H,3,5H2,1H3,(H,13,18)(H,20,21,22)/b4-2+/t6?,7-,8-,9+,10-,12+,26?/m1/s1 INCHIKEY: InChIKey=LXMSZDCAJNLERA-ZHYRCANASA-N COLLISIONENERGY: 5.0 FORMULA: C12H21NO11S3 RETENTIONTIME: 281.01 IONMODE: Negative Links: MassBank CE000242; PUBCHEM CID; Comment: PrecursorMz=450.0204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=5.0eV Num Peaks: 1 450.0566 999 NAME: beta-D-Glucopyranose,1-thio-,1-(5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate; LC-ESI-ITFT; MS2; HCD; CE 35.0 eV; [M-H]- PRECURSORMZ: 450.0204 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(O)1)OC(S)(C(O)C(O)1)C(CC=CS(C)=O)C(=O)NOS(O)(=O)=O INCHI: InChI=1S/C12H21NO11S3/c1-26(19)4-2-3-6(11(18)13-24-27(20,21)22)12(25)10(17)9(16)8(15)7(5-14)23-12/h2,4,6-10,14-17,25H,3,5H2,1H3,(H,13,18)(H,20,21,22)/b4-2+/t6?,7-,8-,9+,10-,12+,26?/m1/s1 INCHIKEY: InChIKey=LXMSZDCAJNLERA-ZHYRCANASA-N COLLISIONENERGY: 35.0 FORMULA: C12H21NO11S3 RETENTIONTIME: 276.026 IONMODE: Negative Links: MassBank CE000243; PUBCHEM CID; Comment: PrecursorMz=450.0204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35.0eV Num Peaks: 2 386.0576 30 450.0566 999 NAME: beta-D-Glucopyranose,1-thio-,1-(5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate; LC-ESI-ITFT; MS2; HCD; CE 20.0 eV; [M-H]- PRECURSORMZ: 450.0204 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(O)1)OC(S)(C(O)C(O)1)C(CC=CS(C)=O)C(=O)NOS(O)(=O)=O INCHI: InChI=1S/C12H21NO11S3/c1-26(19)4-2-3-6(11(18)13-24-27(20,21)22)12(25)10(17)9(16)8(15)7(5-14)23-12/h2,4,6-10,14-17,25H,3,5H2,1H3,(H,13,18)(H,20,21,22)/b4-2+/t6?,7-,8-,9+,10-,12+,26?/m1/s1 INCHIKEY: InChIKey=MFFMDFFZMYYVKS-SECBINFHSA-N COLLISIONENERGY: 20.0 FORMULA: C12H21NO11S3 RETENTIONTIME: 272.296 IONMODE: Negative Links: MassBank CE000244; PUBCHEM CID; Comment: PrecursorMz=450.0204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=20.0eV Num Peaks: 2 449.9171 7 450.0565 999 NAME: beta-D-Glucopyranose,1-thio-,1-(5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate; LC-ESI-ITFT; MS2; HCD; CE 30.0 eV; [M-H]- PRECURSORMZ: 450.0204 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(O)1)OC(S)(C(O)C(O)1)C(CC=CS(C)=O)C(=O)NOS(O)(=O)=O INCHI: InChI=1S/C12H21NO11S3/c1-26(19)4-2-3-6(11(18)13-24-27(20,21)22)12(25)10(17)9(16)8(15)7(5-14)23-12/h2,4,6-10,14-17,25H,3,5H2,1H3,(H,13,18)(H,20,21,22)/b4-2+/t6?,7-,8-,9+,10-,12+,26?/m1/s1 INCHIKEY: InChIKey=MFFMDFFZMYYVKS-SECBINFHSA-N COLLISIONENERGY: 30.0 FORMULA: C12H21NO11S3 RETENTIONTIME: 274.781 IONMODE: Negative Links: MassBank CE000245; PUBCHEM CID; Comment: PrecursorMz=450.0204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30.0eV Num Peaks: 2 299.1341 11 450.0566 999 NAME: beta-D-Glucopyranose,1-thio-,1-(5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate; LC-ESI-ITFT; MS2; HCD; CE 45.0 eV; [M-H]- PRECURSORMZ: 450.0204 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(O)1)OC(S)(C(O)C(O)1)C(CC=CS(C)=O)C(=O)NOS(O)(=O)=O INCHI: InChI=1S/C12H21NO11S3/c1-26(19)4-2-3-6(11(18)13-24-27(20,21)22)12(25)10(17)9(16)8(15)7(5-14)23-12/h2,4,6-10,14-17,25H,3,5H2,1H3,(H,13,18)(H,20,21,22)/b4-2+/t6?,7-,8-,9+,10-,12+,26?/m1/s1 INCHIKEY: InChIKey=MFFMDFFZMYYVKS-SECBINFHSA-N COLLISIONENERGY: 45.0 FORMULA: C12H21NO11S3 RETENTIONTIME: 278.518 IONMODE: Negative Links: MassBank CE000246; PUBCHEM CID; Comment: PrecursorMz=450.0204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45.0eV Num Peaks: 2 386.0576 142 450.0564 999 NAME: beta-D-Glucopyranose,1-thio-,1-(5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate; LC-ESI-ITFT; MS2; HCD; CE 40.0 eV; [M-H]- PRECURSORMZ: 450.0204 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(O)1)OC(S)(C(O)C(O)1)C(CC=CS(C)=O)C(=O)NOS(O)(=O)=O INCHI: InChI=1S/C12H21NO11S3/c1-26(19)4-2-3-6(11(18)13-24-27(20,21)22)12(25)10(17)9(16)8(15)7(5-14)23-12/h2,4,6-10,14-17,25H,3,5H2,1H3,(H,13,18)(H,20,21,22)/b4-2+/t6?,7-,8-,9+,10-,12+,26?/m1/s1 INCHIKEY: InChIKey=MFFMDFFZMYYVKS-SECBINFHSA-N COLLISIONENERGY: 40.0 FORMULA: C12H21NO11S3 RETENTIONTIME: 277.274 IONMODE: Negative Links: MassBank CE000247; PUBCHEM CID; Comment: PrecursorMz=450.0204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=40.0eV Num Peaks: 3 299.1364 18 386.0587 62 450.0556 999 NAME: beta-D-Glucopyranose,1-thio-,1-(5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate; LC-ESI-ITFT; MS2; HCD; CE 50.0 eV; [M-H]- PRECURSORMZ: 450.0204 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(O)1)OC(S)(C(O)C(O)1)C(CC=CS(C)=O)C(=O)NOS(O)(=O)=O INCHI: InChI=1S/C12H21NO11S3/c1-26(19)4-2-3-6(11(18)13-24-27(20,21)22)12(25)10(17)9(16)8(15)7(5-14)23-12/h2,4,6-10,14-17,25H,3,5H2,1H3,(H,13,18)(H,20,21,22)/b4-2+/t6?,7-,8-,9+,10-,12+,26?/m1/s1 INCHIKEY: InChIKey=MFFMDFFZMYYVKS-SECBINFHSA-N COLLISIONENERGY: 50.0 FORMULA: C12H21NO11S3 RETENTIONTIME: 279.766 IONMODE: Negative Links: MassBank CE000248; PUBCHEM CID; Comment: PrecursorMz=450.0204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=50.0eV Num Peaks: 3 299.1361 41 386.0581 272 450.0566 999 NAME: beta-D-Glucopyranose,1-thio-,1-(5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate; LC-ESI-ITFT; MS2; HCD; CE 10.0 eV; [M-H]- PRECURSORMZ: 450.0204 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(O)1)OC(S)(C(O)C(O)1)C(CC=CS(C)=O)C(=O)NOS(O)(=O)=O INCHI: InChI=1S/C12H21NO11S3/c1-26(19)4-2-3-6(11(18)13-24-27(20,21)22)12(25)10(17)9(16)8(15)7(5-14)23-12/h2,4,6-10,14-17,25H,3,5H2,1H3,(H,13,18)(H,20,21,22)/b4-2+/t6?,7-,8-,9+,10-,12+,26?/m1/s1 INCHIKEY: InChIKey=MFFMDFFZMYYVKS-SECBINFHSA-N COLLISIONENERGY: 10.0 FORMULA: C12H21NO11S3 RETENTIONTIME: 269.797 IONMODE: Negative Links: MassBank CE000249; PUBCHEM CID; Comment: PrecursorMz=450.0204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=10.0eV Num Peaks: 8 299.143 5 449.6439 5 449.8957 6 449.934 6 450.0567 999 450.1968 8 450.476 4 451.0595 27 NAME: beta-D-Glucopyranose,1-thio-,1-(5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate; LC-ESI-ITFT; MS2; HCD; CE 65.0 eV; [M-H]- PRECURSORMZ: 450.0204 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(O)1)OC(S)(C(O)C(O)1)C(CC=CS(C)=O)C(=O)NOS(O)(=O)=O INCHI: InChI=1S/C12H21NO11S3/c1-26(19)4-2-3-6(11(18)13-24-27(20,21)22)12(25)10(17)9(16)8(15)7(5-14)23-12/h2,4,6-10,14-17,25H,3,5H2,1H3,(H,13,18)(H,20,21,22)/b4-2+/t6?,7-,8-,9+,10-,12+,26?/m1/s1 INCHIKEY: InChIKey=MFFMDFFZMYYVKS-SECBINFHSA-N COLLISIONENERGY: 65.0 FORMULA: C12H21NO11S3 RETENTIONTIME: 270.173 IONMODE: Negative Links: MassBank CE000250; PUBCHEM CID; Comment: PrecursorMz=450.0204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=65.0eV Num Peaks: 22 144.0488 14 176.0387 12 192.0332 394 193.0372 23 195.0326 12 208.0471 37 227.023 15 256.9982 24 259.0128 104 272.0268 10 274.9898 78 290.9846 16 299.0146 10 370.1012 10 386.0583 999 387.0613 160 388.053 17 435.0331 297 436.0359 50 450.0565 628 451.0593 114 452.0535 18 NAME: beta-D-Glucopyranose,1-thio-,1-(5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate; LC-ESI-ITFT; MS2; HCD; CE 90.0 eV; [M-H]- PRECURSORMZ: 450.0204 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(O)1)OC(S)(C(O)C(O)1)C(CC=CS(C)=O)C(=O)NOS(O)(=O)=O INCHI: InChI=1S/C12H21NO11S3/c1-26(19)4-2-3-6(11(18)13-24-27(20,21)22)12(25)10(17)9(16)8(15)7(5-14)23-12/h2,4,6-10,14-17,25H,3,5H2,1H3,(H,13,18)(H,20,21,22)/b4-2+/t6?,7-,8-,9+,10-,12+,26?/m1/s1 INCHIKEY: InChIKey=MFFMDFFZMYYVKS-SECBINFHSA-N COLLISIONENERGY: 90.0 FORMULA: C12H21NO11S3 RETENTIONTIME: 276.348 IONMODE: Negative Links: MassBank CE000251; PUBCHEM CID; Comment: PrecursorMz=450.0204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90.0eV Num Peaks: 1 192.0331 999 NAME: beta-D-Glucopyranose,1-thio-,1-(5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate; LC-ESI-ITFT; MS2; HCD; CE 60.0 eV; [M-H]- PRECURSORMZ: 450.0204 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(O)1)OC(S)(C(O)C(O)1)C(CC=CS(C)=O)C(=O)NOS(O)(=O)=O INCHI: InChI=1S/C12H21NO11S3/c1-26(19)4-2-3-6(11(18)13-24-27(20,21)22)12(25)10(17)9(16)8(15)7(5-14)23-12/h2,4,6-10,14-17,25H,3,5H2,1H3,(H,13,18)(H,20,21,22)/b4-2+/t6?,7-,8-,9+,10-,12+,26?/m1/s1 INCHIKEY: InChIKey=MFFMDFFZMYYVKS-SECBINFHSA-N COLLISIONENERGY: 60.0 FORMULA: C12H21NO11S3 RETENTIONTIME: 278.842 IONMODE: Negative Links: MassBank CE000252; PUBCHEM CID; Comment: PrecursorMz=450.0204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60.0eV Num Peaks: 4 192.0336 219 386.058 954 435.0324 210 450.0566 999 NAME: beta-D-Glucopyranose,1-thio-,1-(5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate; LC-ESI-ITFT; MS2; HCD; CE 80.0 eV; [M-H]- PRECURSORMZ: 450.0204 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(O)1)OC(S)(C(O)C(O)1)C(CC=CS(C)=O)C(=O)NOS(O)(=O)=O INCHI: InChI=1S/C12H21NO11S3/c1-26(19)4-2-3-6(11(18)13-24-27(20,21)22)12(25)10(17)9(16)8(15)7(5-14)23-12/h2,4,6-10,14-17,25H,3,5H2,1H3,(H,13,18)(H,20,21,22)/b4-2+/t6?,7-,8-,9+,10-,12+,26?/m1/s1 INCHIKEY: InChIKey=MFFMDFFZMYYVKS-SECBINFHSA-N COLLISIONENERGY: 80.0 FORMULA: C12H21NO11S3 RETENTIONTIME: 273.857 IONMODE: Negative Links: MassBank CE000253; PUBCHEM CID; Comment: PrecursorMz=450.0204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=80.0eV Num Peaks: 12 192.0333 999 193.0368 47 208.0472 65 256.9981 45 259.0132 217 274.9902 170 299.0151 41 386.0587 601 387.0631 57 435.0337 359 436.0333 38 450.057 99 NAME: beta-D-Glucopyranose,1-thio-,1-(5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate; LC-ESI-ITFT; MS2; HCD; CE 75.0 eV; [M-H]- PRECURSORMZ: 450.0204 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(O)1)OC(S)(C(O)C(O)1)C(CC=CS(C)=O)C(=O)NOS(O)(=O)=O INCHI: InChI=1S/C12H21NO11S3/c1-26(19)4-2-3-6(11(18)13-24-27(20,21)22)12(25)10(17)9(16)8(15)7(5-14)23-12/h2,4,6-10,14-17,25H,3,5H2,1H3,(H,13,18)(H,20,21,22)/b4-2+/t6?,7-,8-,9+,10-,12+,26?/m1/s1 INCHIKEY: InChIKey=MFFMDFFZMYYVKS-SECBINFHSA-N COLLISIONENERGY: 75.0 FORMULA: C12H21NO11S3 RETENTIONTIME: 272.618 IONMODE: Negative Links: MassBank CE000254; PUBCHEM CID; Comment: PrecursorMz=450.0204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75.0eV Num Peaks: 15 144.0488 44 165.0229 29 192.0331 981 193.0367 56 208.047 88 256.9984 54 259.0129 242 274.9898 180 299.0248 23 386.0585 999 387.0615 150 435.0332 509 436.0361 87 450.0563 227 451.0598 39 NAME: beta-D-Glucopyranose,1-thio-,1-(5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate; LC-ESI-ITFT; MS2; HCD; CE 55.0 eV; [M-H]- PRECURSORMZ: 450.0204 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(O)1)OC(S)(C(O)C(O)1)C(CC=CS(C)=O)C(=O)NOS(O)(=O)=O INCHI: InChI=1S/C12H21NO11S3/c1-26(19)4-2-3-6(11(18)13-24-27(20,21)22)12(25)10(17)9(16)8(15)7(5-14)23-12/h2,4,6-10,14-17,25H,3,5H2,1H3,(H,13,18)(H,20,21,22)/b4-2+/t6?,7-,8-,9+,10-,12+,26?/m1/s1 INCHIKEY: InChIKey=MFFMDFFZMYYVKS-SECBINFHSA-N COLLISIONENERGY: 55.0 FORMULA: C12H21NO11S3 RETENTIONTIME: 277.597 IONMODE: Negative Links: MassBank CE000255; PUBCHEM CID; Comment: PrecursorMz=450.0204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=55.0eV Num Peaks: 4 192.0335 94 386.0587 560 435.0339 82 450.0569 999 NAME: beta-D-Glucopyranose,1-thio-,1-(5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate; LC-ESI-ITFT; MS2; HCD; CE 85.0 eV; [M-H]- PRECURSORMZ: 450.0204 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(O)1)OC(S)(C(O)C(O)1)C(CC=CS(C)=O)C(=O)NOS(O)(=O)=O INCHI: InChI=1S/C12H21NO11S3/c1-26(19)4-2-3-6(11(18)13-24-27(20,21)22)12(25)10(17)9(16)8(15)7(5-14)23-12/h2,4,6-10,14-17,25H,3,5H2,1H3,(H,13,18)(H,20,21,22)/b4-2+/t6?,7-,8-,9+,10-,12+,26?/m1/s1 INCHIKEY: InChIKey=MFFMDFFZMYYVKS-SECBINFHSA-N COLLISIONENERGY: 85.0 FORMULA: C12H21NO11S3 RETENTIONTIME: 275.105 IONMODE: Negative Links: MassBank CE000256; PUBCHEM CID; Comment: PrecursorMz=450.0204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=85.0eV Num Peaks: 6 192.0334 999 259.0127 194 274.9901 158 299.0123 105 386.0582 356 435.0338 288 NAME: beta-D-Glucopyranose,1-thio-,1-(5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate; LC-ESI-ITFT; MS2; HCD; CE 70.0 eV; [M-H]- PRECURSORMZ: 450.0204 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(O)1)OC(S)(C(O)C(O)1)C(CC=CS(C)=O)C(=O)NOS(O)(=O)=O INCHI: InChI=1S/C12H21NO11S3/c1-26(19)4-2-3-6(11(18)13-24-27(20,21)22)12(25)10(17)9(16)8(15)7(5-14)23-12/h2,4,6-10,14-17,25H,3,5H2,1H3,(H,13,18)(H,20,21,22)/b4-2+/t6?,7-,8-,9+,10-,12+,26?/m1/s1 INCHIKEY: InChIKey=MFFMDFFZMYYVKS-SECBINFHSA-N COLLISIONENERGY: 70.0 FORMULA: C12H21NO11S3 RETENTIONTIME: 271.417 IONMODE: Negative Links: MassBank CE000257; PUBCHEM CID; Comment: PrecursorMz=450.0204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=70.0eV Num Peaks: 24 128.9324 14 144.0489 21 165.0229 16 176.0387 17 192.0332 646 193.0371 39 195.0332 13 208.0471 55 227.0233 17 256.9984 43 259.0131 154 274.99 117 290.9848 14 299.0219 13 344.011 15 386.0587 999 387.0619 147 388.0549 24 435.0334 403 436.0361 63 437.0285 14 450.0567 377 451.0595 71 452.0557 15 NAME: L-alpha-Phosphatidylethanolamine (Soy); LC-ESI-ITFT; MS2; CE 20.0 eV; [M-H]- PRECURSORMZ: 714.5 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: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\C/C=C\CCCCC INCHI: InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,37H,3-10,12,14-16,19-36,40H2,1-2H3,(H,43,44)/b13-11-,18-17-/t37-/m1/s1 INCHIKEY: InChIKey=ZDYYWMSLMLTXDM-UHFFFAOYSA-N COLLISIONENERGY: 20.0 FORMULA: C39H74NO8P RETENTIONTIME: 24.06 IONMODE: Negative Links: MassBank CE000258; PUBCHEM CID; Comment: PrecursorMz=714.5, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=20.0eV Num Peaks: 21 255.2188 4 255.2238 7 255.233 450 277.2175 41 278.2208 11 279.031 4 279.1655 5 279.2165 8 279.2228 16 279.2331 999 279.2421 25 279.2469 12 279.3014 7 280.2374 4 431.2202 5 434.2672 10 438.7661 6 452.2785 73 476.2789 6 594.1616 4 714.5076 102 NAME: Glutamine; LC-ESI-ITFT; MS2; CE 15.0 eV; [M-H]- PRECURSORMZ: 145.06186 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)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=ZDYYWMSLMLTXDM-UHFFFAOYSA-N COLLISIONENERGY: 15.0 FORMULA: C5H10N2O3 RETENTIONTIME: 51.8559 IONMODE: Negative Links: MassBank CE000289; PUBCHEM CID; Comment: PrecursorMz=145.06186, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15.0eV Num Peaks: 10 109.0414 98 127.0474 12 127.0498 11 127.0522 777 127.0561 12 128.0361 119 145.0569 15 145.0627 999 145.0676 14 145.0695 8 NAME: Glutamine; LC-ESI-ITFT; MS2; CE 25.0 eV; [M-H]- PRECURSORMZ: 145.06186 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)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=ZDYYWMSLMLTXDM-UHFFFAOYSA-N COLLISIONENERGY: 25.0 FORMULA: C5H10N2O3 RETENTIONTIME: 69.7661 IONMODE: Negative Links: MassBank CE000290; PUBCHEM CID; Comment: PrecursorMz=145.06186, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=25.0eV Num Peaks: 10 109.0414 143 127.0441 6 127.0452 6 127.0475 14 127.0521 999 127.0569 12 127.058 8 127.0614 6 128.0361 176 145.0627 112 NAME: Glutamine; LC-ESI-ITFT; MS2; CE 75.0 eV; [M-H]- PRECURSORMZ: 145.06186 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)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=ZDYYWMSLMLTXDM-UHFFFAOYSA-N COLLISIONENERGY: 75.0 FORMULA: C5H10N2O3 RETENTIONTIME: 277.907 IONMODE: Negative Links: MassBank CE000291; PUBCHEM CID; Comment: PrecursorMz=145.06186, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75.0eV Num Peaks: 5 84.04607 56 109.0414 136 127.0521 619 128.036 215 145.0627 999 NAME: Glutamine; LC-ESI-ITFT; MS2; CE 20.0 eV; [M-H]- PRECURSORMZ: 145.06186 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)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=ZDYYWMSLMLTXDM-UHFFFAOYSA-N COLLISIONENERGY: 20.0 FORMULA: C5H10N2O3 RETENTIONTIME: 68.4955 IONMODE: Negative Links: MassBank CE000292; PUBCHEM CID; Comment: PrecursorMz=145.06186, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=20.0eV Num Peaks: 15 109.0414 65 127.0465 4 127.0475 6 127.0497 8 127.0521 493 127.0569 7 128.0361 79 145.037 4 145.0527 6 145.0554 10 145.0577 12 145.0626 999 145.0683 14 145.0711 7 145.075 4 NAME: Glutamine; LC-ESI-ITFT; MS2; CE 35.0 eV; [M-H]- PRECURSORMZ: 145.06186 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)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=ZDYYWMSLMLTXDM-UHFFFAOYSA-N COLLISIONENERGY: 35.0 FORMULA: C5H10N2O3 RETENTIONTIME: 91.5055 IONMODE: Negative Links: MassBank CE000293; PUBCHEM CID; Comment: PrecursorMz=145.06186, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35.0eV Num Peaks: 7 109.0414 130 127.0485 14 127.0496 22 127.0521 999 127.0569 14 128.0361 153 145.0628 28 NAME: Glutamine; LC-ESI-ITFT; MS2; CE 40.0 eV; [M-H]- PRECURSORMZ: 145.06186 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)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=ZDYYWMSLMLTXDM-UHFFFAOYSA-N COLLISIONENERGY: 40.0 FORMULA: C5H10N2O3 RETENTIONTIME: 267.635 IONMODE: Negative Links: MassBank CE000294; PUBCHEM CID; Comment: PrecursorMz=145.06186, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=40.0eV Num Peaks: 11 109.0414 144 127.043 5 127.0452 8 127.0464 5 127.0475 7 127.0521 999 127.0561 7 127.0571 5 127.0582 7 127.0602 6 128.036 158 NAME: Glutamine; LC-ESI-ITFT; MS2; CE 50.0 eV; [M-H]- PRECURSORMZ: 145.06186 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)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=ZDYYWMSLMLTXDM-UHFFFAOYSA-N COLLISIONENERGY: 50.0 FORMULA: C5H10N2O3 RETENTIONTIME: 337.06 IONMODE: Negative Links: MassBank CE000295; PUBCHEM CID; Comment: PrecursorMz=145.06186, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=50.0eV Num Peaks: 3 127.052 206 128.036 47 145.0627 999 NAME: Glutamine; LC-ESI-ITFT; MS2; CE 65.0 eV; [M-H]- PRECURSORMZ: 145.06186 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)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=ZDYYWMSLMLTXDM-UHFFFAOYSA-N COLLISIONENERGY: 65.0 FORMULA: C5H10N2O3 RETENTIONTIME: 202.788 IONMODE: Negative Links: MassBank CE000296; PUBCHEM CID; Comment: PrecursorMz=145.06186, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=65.0eV Num Peaks: 4 109.0414 66 127.0521 381 128.0361 100 145.0628 999 NAME: Glutamine; LC-ESI-ITFT; MS2; CE 60.0 eV; [M-H]- PRECURSORMZ: 145.06186 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)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=ZDYYWMSLMLTXDM-UHFFFAOYSA-N COLLISIONENERGY: 60.0 FORMULA: C5H10N2O3 RETENTIONTIME: 163.367 IONMODE: Negative Links: MassBank CE000297; PUBCHEM CID; Comment: PrecursorMz=145.06186, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60.0eV Num Peaks: 4 109.0414 78 127.0521 369 128.0361 107 145.0628 999 NAME: Glutamine; LC-ESI-ITFT; MS2; CE 80.0 eV; [M-H]- PRECURSORMZ: 145.06186 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)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=ZDYYWMSLMLTXDM-UHFFFAOYSA-N COLLISIONENERGY: 80.0 FORMULA: C5H10N2O3 RETENTIONTIME: 283.158 IONMODE: Negative Links: MassBank CE000298; PUBCHEM CID; Comment: PrecursorMz=145.06186, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=80.0eV Num Peaks: 6 84.0461 59 101.0726 47 109.0414 135 127.0521 735 128.036 254 145.0627 999 NAME: Glutamine; LC-ESI-ITFT; MS2; CE 5.0 eV; [M-H]- PRECURSORMZ: 145.06186 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)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=ZDYYWMSLMLTXDM-UHFFFAOYSA-N COLLISIONENERGY: 5.0 FORMULA: C5H10N2O3 RETENTIONTIME: 26.1255 IONMODE: Negative Links: MassBank CE000299; PUBCHEM CID; Comment: PrecursorMz=145.06186, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=5.0eV Num Peaks: 12 109.0413 7 127.0522 117 128.0361 10 145.0376 7 145.0525 7 145.0541 8 145.0567 13 145.0626 999 145.066 17 145.0678 8 145.0697 9 145.0881 9 NAME: Glutamine; LC-ESI-ITFT; MS2; CE 30.0 eV; [M-H]- PRECURSORMZ: 145.06186 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)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=ZDYYWMSLMLTXDM-UHFFFAOYSA-N COLLISIONENERGY: 30.0 FORMULA: C5H10N2O3 RETENTIONTIME: 78.7156 IONMODE: Negative Links: MassBank CE000300; PUBCHEM CID; Comment: PrecursorMz=145.06186, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30.0eV Num Peaks: 9 109.0415 134 127.0442 7 127.0463 11 127.0482 10 127.0522 999 127.057 12 127.0592 9 128.0362 167 145.0628 102 NAME: Glutamine; LC-ESI-ITFT; MS2; CE 55.0 eV; [M-H]- PRECURSORMZ: 145.06186 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)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=ZDYYWMSLMLTXDM-UHFFFAOYSA-N COLLISIONENERGY: 55.0 FORMULA: C5H10N2O3 RETENTIONTIME: 168.617 IONMODE: Negative Links: MassBank CE000301; PUBCHEM CID; Comment: PrecursorMz=145.06186, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=55.0eV Num Peaks: 4 109.0415 56 127.0521 283 128.0361 68 145.0627 999 NAME: Glutamine; LC-ESI-ITFT; MS2; CE 45.0 eV; [M-H]- PRECURSORMZ: 145.06186 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)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=AFWOYEYXUDHGHF-UHFFFAOYSA-N COLLISIONENERGY: 45.0 FORMULA: C5H10N2O3 RETENTIONTIME: 120.008 IONMODE: Negative Links: MassBank CE000302; PUBCHEM CID; Comment: PrecursorMz=145.06186, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45.0eV Num Peaks: 4 109.0414 28 127.0521 216 128.0361 42 145.0627 999 NAME: Glutamine; LC-ESI-ITFT; MS2; CE 85.0 eV; [M-H]- PRECURSORMZ: 145.06186 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)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=AFWOYEYXUDHGHF-UHFFFAOYSA-N COLLISIONENERGY: 85.0 FORMULA: C5H10N2O3 RETENTIONTIME: 288.408 IONMODE: Negative Links: MassBank CE000303; PUBCHEM CID; Comment: PrecursorMz=145.06186, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=85.0eV Num Peaks: 5 101.0727 62 109.0414 172 127.0521 904 128.0361 376 145.0627 999 NAME: Glutamine; LC-ESI-ITFT; MS2; CE 70.0 eV; [M-H]- PRECURSORMZ: 145.06186 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)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=AFWOYEYXUDHGHF-UHFFFAOYSA-N COLLISIONENERGY: 70.0 FORMULA: C5H10N2O3 RETENTIONTIME: 206.718 IONMODE: Negative Links: MassBank CE000304; PUBCHEM CID; Comment: PrecursorMz=145.06186, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=70.0eV Num Peaks: 4 109.0414 93 127.0521 502 128.0361 136 145.0627 999 NAME: Glutamine; LC-ESI-ITFT; MS2; CE 10.0 eV; [M-H]- PRECURSORMZ: 145.06186 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)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=AFWOYEYXUDHGHF-UHFFFAOYSA-N COLLISIONENERGY: 10.0 FORMULA: C5H10N2O3 RETENTIONTIME: 41.5554 IONMODE: Negative Links: MassBank CE000305; PUBCHEM CID; Comment: PrecursorMz=145.06186, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=10.0eV Num Peaks: 11 109.0414 8 127.0522 95 128.0361 10 144.9867 6 145.0373 11 145.0527 6 145.06 42 145.0627 999 145.0681 12 145.0881 9 145.1387 7 NAME: Glucoiberin; LC-ESI-ITFT; MS2; HCD; CE 65.0 eV; [M-H]- PRECURSORMZ: 422 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 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)/b12-7+/t6-,8-,9+,10-,11+,24?/m1/s1 INCHIKEY: InChIKey=AFWOYEYXUDHGHF-UHFFFAOYSA-N COLLISIONENERGY: 65.0 FORMULA: C11H21NO10S3 RETENTIONTIME: 172.115 IONMODE: Negative Links: MassBank CE000308; PUBCHEM CID; Comment: PrecursorMz=422, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=65.0eV Num Peaks: 43 74.76472 5 74.99151 146 79.95783 48 80.96568 8 85.02962 9 95.93991 4 95.95266 473 95.95928 6 96.91869 8 96.9464 10 96.95247 8 96.96032 999 96.97429 9 97.00134 6 97.95941 6 101.0247 6 111.9299 5 116.0177 7 128.9326 24 135.9711 5 138.9711 5 161.9868 13 163.0612 4 164.0026 23 168.9513 5 180.0159 38 195.0329 8 195.9745 112 211.9701 7 227.0246 5 228.9668 13 259.0135 55 274.9906 35 290.9839 5 291.6344 6 299.0592 11 342.0707 7 358.0277 208 359.0303 26 407.003 33 408.0036 5 422.0264 105 423.0286 14 NAME: Glucoiberin; LC-ESI-ITFT; MS2; HCD; CE 90.0 eV; [M-H]- PRECURSORMZ: 422 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 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)/b12-7+/t6-,8-,9+,10-,11+,24?/m1/s1 INCHIKEY: InChIKey=AFWOYEYXUDHGHF-UHFFFAOYSA-N COLLISIONENERGY: 90.0 FORMULA: C11H21NO10S3 RETENTIONTIME: 177.315 IONMODE: Negative Links: MassBank CE000309; PUBCHEM CID; Comment: PrecursorMz=422, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90.0eV Num Peaks: 11 74.99158 150 79.95799 78 95.95271 854 96.9605 999 111.9298 26 135.9712 39 164.0027 34 180.0161 35 195.9747 162 259.0143 41 299.07 35 NAME: Glucoiberin; LC-ESI-ITFT; MS2; HCD; CE 60.0 eV; [M-H]- PRECURSORMZ: 422 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 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)/b12-7+/t6-,8-,9+,10-,11+,24?/m1/s1 INCHIKEY: InChIKey=AFWOYEYXUDHGHF-UHFFFAOYSA-N COLLISIONENERGY: 60.0 FORMULA: C11H21NO10S3 RETENTIONTIME: 171.256 IONMODE: Negative Links: MassBank CE000310; PUBCHEM CID; Comment: PrecursorMz=422, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60.0eV Num Peaks: 37 74.76832 5 74.99167 124 79.95806 41 80.96576 6 85.03018 8 95.95287 430 96.91886 8 96.94788 8 96.96056 999 96.97464 10 97.00171 6 97.95982 6 98.95612 7 111.9303 7 116.0181 6 128.9328 28 145.0517 6 161.9874 16 164.0029 17 168.9508 5 180.0166 38 195.0338 9 195.975 106 227.025 10 228.9671 12 243.9963 5 259.0138 58 274.991 33 290.9855 6 299.0721 10 342.0688 9 358.0285 274 359.0315 37 407.0038 38 422.027 212 423.0303 30 424.019 5 NAME: Glucoiberin; LC-ESI-ITFT; MS2; HCD; CE 80.0 eV; [M-H]- PRECURSORMZ: 422 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 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)/b12-7+/t6-,8-,9+,10-,11+,24?/m1/s1 INCHIKEY: InChIKey=AFWOYEYXUDHGHF-UHFFFAOYSA-N COLLISIONENERGY: 80.0 FORMULA: C11H21NO10S3 RETENTIONTIME: 174.89 IONMODE: Negative Links: MassBank CE000311; PUBCHEM CID; Comment: PrecursorMz=422, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=80.0eV Num Peaks: 25 74.99162 211 79.95797 74 80.96584 14 85.03046 9 95.9528 680 96.94641 10 96.96046 999 96.97449 12 111.9296 16 116.0181 14 128.9326 21 135.9717 19 138.9711 9 161.9874 14 164.0028 31 168.9516 10 180.0166 37 195.9749 143 228.9668 11 259.0139 41 274.9908 28 299.0624 15 358.0281 58 407.0042 14 422.0279 9 NAME: Glucoiberin; LC-ESI-ITFT; MS2; HCD; CE 75.0 eV; [M-H]- PRECURSORMZ: 422 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 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)/b12-7+/t6-,8-,9+,10-,11+,24?/m1/s1 INCHIKEY: InChIKey=AFWOYEYXUDHGHF-UHFFFAOYSA-N COLLISIONENERGY: 75.0 FORMULA: C11H21NO10S3 RETENTIONTIME: 173.889 IONMODE: Negative Links: MassBank CE000312; PUBCHEM CID; Comment: PrecursorMz=422, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75.0eV Num Peaks: 34 74.77 6 74.99155 178 79.95786 64 80.96557 11 85.02976 9 95.94054 6 95.95275 620 95.96652 8 96.91888 9 96.94705 10 96.96041 999 96.97441 12 97.00199 7 101.0249 6 111.9298 11 116.018 16 119.9762 6 128.9327 24 135.9716 15 138.9711 7 161.9869 13 164.0025 24 168.9505 7 180.0162 32 195.0336 6 195.9747 137 228.9673 13 259.0137 48 274.9907 30 299.0779 11 358.0279 89 359.0338 12 407.0041 20 422.0276 17 NAME: Glucoiberin; LC-ESI-ITFT; MS2; HCD; CE 55.0 eV; [M-H]- PRECURSORMZ: 422 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 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)/b12-7+/t6-,8-,9+,10-,11+,24?/m1/s1 INCHIKEY: InChIKey=AFWOYEYXUDHGHF-UHFFFAOYSA-N COLLISIONENERGY: 55.0 FORMULA: C11H21NO10S3 RETENTIONTIME: 170.012 IONMODE: Negative Links: MassBank CE000313; PUBCHEM CID; Comment: PrecursorMz=422, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=55.0eV Num Peaks: 25 74.9916 99 79.95802 31 95.95277 365 96.96046 999 96.96842 9 96.9743 11 128.9327 26 161.9871 12 164.0027 18 180.0163 41 195.0336 10 195.9748 100 227.0232 13 228.9681 16 259.0136 63 274.9906 29 290.9848 11 299.0764 11 342.0695 9 358.0279 366 359.0307 46 407.0032 42 422.0265 449 423.0292 70 424.0228 17 NAME: Glucoiberin; LC-ESI-ITFT; MS2; HCD; CE 85.0 eV; [M-H]- PRECURSORMZ: 422 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 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)/b12-7+/t6-,8-,9+,10-,11+,24?/m1/s1 INCHIKEY: InChIKey=AFWOYEYXUDHGHF-UHFFFAOYSA-N COLLISIONENERGY: 85.0 FORMULA: C11H21NO10S3 RETENTIONTIME: 176.068 IONMODE: Negative Links: MassBank CE000314; PUBCHEM CID; Comment: PrecursorMz=422, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=85.0eV Num Peaks: 14 74.99146 211 79.95773 78 80.96571 18 95.95257 766 96.96029 999 111.9296 23 135.971 24 164.0025 31 180.0162 38 195.9745 147 259.0127 39 274.9892 22 299.0802 18 358.0276 38 NAME: Glucoiberin; LC-ESI-ITFT; MS2; HCD; CE 70.0 eV; [M-H]- PRECURSORMZ: 422 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 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)/b12-7+/t6-,8-,9+,10-,11+,24?/m1/s1 INCHIKEY: InChIKey=AFWOYEYXUDHGHF-UHFFFAOYSA-N COLLISIONENERGY: 70.0 FORMULA: C11H21NO10S3 RETENTIONTIME: 172.908 IONMODE: Negative Links: MassBank CE000315; PUBCHEM CID; Comment: PrecursorMz=422, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=70.0eV Num Peaks: 41 74.99165 154 79.95799 55 80.96583 10 85.03003 8 95.95288 551 95.96691 6 95.99359 5 96.91936 7 96.9464 8 96.95183 7 96.96053 999 96.97475 11 97.00213 8 97.94852 5 97.95982 5 98.95611 11 101.0248 8 111.9299 11 116.018 12 127.9252 8 128.9328 26 135.9717 13 138.9719 6 161.9873 15 164.0027 23 168.9513 8 180.0163 37 195.0335 7 195.975 124 211.9706 7 228.9669 13 259.014 52 274.9911 33 291.64 5 299.0785 8 342.0717 5 358.0282 134 359.0332 15 407.0037 26 422.0267 44 423.0283 5 NAME: 8-Methylthiooctyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 65.0 eV; [M-H]- PRECURSORMZ: 476 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)/b17-12+/t11-,13-,14+,15-,16+/m1/s1 INCHIKEY: InChIKey=FZTRDYSPWWJCOF-UHFFFAOYSA-N COLLISIONENERGY: 65.0 FORMULA: C16H31NO9S3 RETENTIONTIME: 1169.91 IONMODE: Negative Links: MassBank CE000317; PUBCHEM CID; Comment: PrecursorMz=476, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=65.0eV Num Peaks: 28 71.01395 5 74.76218 8 74.99155 149 79.95784 80 80.96584 7 85.02998 16 95.95268 370 96.91879 6 96.94527 8 96.94673 8 96.95232 6 96.96035 999 96.97446 10 97.00207 8 127.9244 7 145.0507 5 163.0612 5 188.4153 4 227.0218 4 234.0997 32 259.0132 39 274.9908 33 283.0514 17 290.1837 4 291.5643 9 299.0494 14 476.1099 62 477.1134 10 NAME: 8-Methylthiooctyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 90.0 eV; [M-H]- PRECURSORMZ: 476 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)/b17-12+/t11-,13-,14+,15-,16+/m1/s1 INCHIKEY: InChIKey=FZTRDYSPWWJCOF-UHFFFAOYSA-N COLLISIONENERGY: 90.0 FORMULA: C16H31NO9S3 RETENTIONTIME: 1171.68 IONMODE: Negative Links: MassBank CE000318; PUBCHEM CID; Comment: PrecursorMz=476, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90.0eV Num Peaks: 25 74.77001 12 74.9917 107 79.95795 77 80.96581 12 85.02993 9 95.93881 9 95.95268 701 95.96466 7 96.94645 11 96.95139 7 96.9604 999 96.97395 9 101.025 8 111.9301 7 127.925 12 138.9713 21 194.5068 7 219.0892 13 234.0996 17 259.0137 27 274.9913 21 291.5583 11 299.0787 21 464.1243 6 481.318 6 NAME: 8-Methylthiooctyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 80.0 eV; [M-H]- PRECURSORMZ: 476 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)/b17-12+/t11-,13-,14+,15-,16+/m1/s1 INCHIKEY: InChIKey=FZTRDYSPWWJCOF-UHFFFAOYSA-N COLLISIONENERGY: 80.0 FORMULA: C16H31NO9S3 RETENTIONTIME: 1170.96 IONMODE: Negative Links: MassBank CE000319; PUBCHEM CID; Comment: PrecursorMz=476, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=80.0eV Num Peaks: 27 71.01444 9 74.76144 11 74.99156 202 79.95792 106 80.966 13 85.03013 13 95.93907 6 95.94576 7 95.95274 595 96.91862 5 96.9467 11 96.95088 8 96.96046 999 96.96942 7 96.97394 8 97.00174 6 97.9602 5 101.0249 8 127.9246 13 138.9707 11 219.088 9 234.1 21 259.0142 37 274.9905 24 283.0518 10 291.5666 7 299.0458 15 NAME: 8-Methylthiooctyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 75.0 eV; [M-H]- PRECURSORMZ: 476 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)/b17-12+/t11-,13-,14+,15-,16+/m1/s1 INCHIKEY: InChIKey=FZTRDYSPWWJCOF-UHFFFAOYSA-N COLLISIONENERGY: 75.0 FORMULA: C16H31NO9S3 RETENTIONTIME: 1170.61 IONMODE: Negative Links: MassBank CE000320; PUBCHEM CID; Comment: PrecursorMz=476, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75.0eV Num Peaks: 25 74.7668 10 74.99158 93 79.95791 66 80.96563 9 85.02953 7 95.95258 502 96.91885 10 96.94732 8 96.96031 999 96.97446 9 101.0242 7 127.924 13 128.933 6 138.9702 7 234.0994 32 259.0137 34 274.9903 37 283.0505 11 284.3793 5 291.571 11 299.0672 20 310.5434 5 313.6053 6 400.2907 5 476.1082 10 NAME: 8-Methylthiooctyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 55.0 eV; [M-H]- PRECURSORMZ: 476 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)/b17-12+/t11-,13-,14+,15-,16+/m1/s1 INCHIKEY: InChIKey=FZTRDYSPWWJCOF-UHFFFAOYSA-N COLLISIONENERGY: 55.0 FORMULA: C16H31NO9S3 RETENTIONTIME: 1172.02 IONMODE: Negative Links: MassBank CE000321; PUBCHEM CID; Comment: PrecursorMz=476, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=55.0eV Num Peaks: 30 74.99144 111 79.95775 59 80.96589 6 85.03003 13 95.95262 251 96.91906 7 96.94622 10 96.96027 999 96.96783 7 96.97401 9 97.00199 6 97.95977 5 98.95604 13 127.9249 5 128.9322 7 145.0509 6 163.0613 6 195.0337 6 227.0239 11 234.0998 27 259.013 37 274.99 37 280.069 6 283.0503 16 290.986 9 298.0789 5 299.0705 9 476.1092 247 477.1121 58 478.1067 14 NAME: 8-Methylthiooctyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 85.0 eV; [M-H]- PRECURSORMZ: 476 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)/b17-12+/t11-,13-,14+,15-,16+/m1/s1 INCHIKEY: InChIKey=FZTRDYSPWWJCOF-UHFFFAOYSA-N COLLISIONENERGY: 85.0 FORMULA: C16H31NO9S3 RETENTIONTIME: 1171.31 IONMODE: Negative Links: MassBank CE000322; PUBCHEM CID; Comment: PrecursorMz=476, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=85.0eV Num Peaks: 27 71.01401 6 74.76678 8 74.99151 108 79.95785 75 80.96539 12 85.02984 10 95.91068 6 95.9388 8 95.9525 633 95.96452 7 96.91872 7 96.94636 12 96.95156 9 96.9602 999 96.97236 10 97.00131 7 101.0249 9 127.925 10 128.9319 6 138.9706 17 219.0879 8 234.1 24 259.013 37 274.99 21 283.0508 8 291.5397 8 299.0682 15 NAME: 8-Methylthiooctyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 70.0 eV; [M-H]- PRECURSORMZ: 476 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)/b17-12+/t11-,13-,14+,15-,16+/m1/s1 INCHIKEY: InChIKey=FZTRDYSPWWJCOF-UHFFFAOYSA-N COLLISIONENERGY: 70.0 FORMULA: C16H31NO9S3 RETENTIONTIME: 1170.25 IONMODE: Negative Links: MassBank CE000323; PUBCHEM CID; Comment: PrecursorMz=476, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=70.0eV Num Peaks: 26 71.01449 6 74.76811 7 74.99153 172 79.95787 85 80.9658 8 85.02982 13 95.93996 5 95.95271 461 95.96642 6 96.91863 7 96.94754 12 96.96037 999 96.96868 5 96.9744 14 97.0014 6 101.0249 6 127.9245 7 128.9334 5 234.0998 29 259.0135 39 274.9906 41 280.074 4 283.0503 12 291.5717 7 299.0705 12 476.1107 27 NAME: 8-Methylthiooctyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 5.0 eV; [M-H]- PRECURSORMZ: 476 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)/b17-12+/t11-,13-,14+,15-,16+/m1/s1 INCHIKEY: InChIKey=FZTRDYSPWWJCOF-UHFFFAOYSA-N COLLISIONENERGY: 5.0 FORMULA: C16H31NO9S3 RETENTIONTIME: 1170.68 IONMODE: Negative Links: MassBank CE000324; PUBCHEM CID; Comment: PrecursorMz=476, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=5.0eV Num Peaks: 1 476.1094 999 NAME: 8-Methylthiooctyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 35.0 eV; [M-H]- PRECURSORMZ: 476 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)/b17-12+/t11-,13-,14+,15-,16+/m1/s1 INCHIKEY: InChIKey=FZTRDYSPWWJCOF-UHFFFAOYSA-N COLLISIONENERGY: 35.0 FORMULA: C16H31NO9S3 RETENTIONTIME: 1197.17 IONMODE: Negative Links: MassBank CE000325; PUBCHEM CID; Comment: PrecursorMz=476, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35.0eV Num Peaks: 1 476.11 999 NAME: 8-Methylthiooctyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 30.0 eV; [M-H]- PRECURSORMZ: 476 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)/b17-12+/t11-,13-,14+,15-,16+/m1/s1 INCHIKEY: InChIKey=FZTRDYSPWWJCOF-UHFFFAOYSA-N COLLISIONENERGY: 30.0 FORMULA: C16H31NO9S3 RETENTIONTIME: 1195.92 IONMODE: Negative Links: MassBank CE000326; PUBCHEM CID; Comment: PrecursorMz=476, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30.0eV Num Peaks: 1 476.1096 999 NAME: 8-Methylthiooctyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 45.0 eV; [M-H]- PRECURSORMZ: 476 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)/b17-12+/t11-,13-,14+,15-,16+/m1/s1 INCHIKEY: InChIKey=FZTRDYSPWWJCOF-UHFFFAOYSA-N COLLISIONENERGY: 45.0 FORMULA: C16H31NO9S3 RETENTIONTIME: 1199.66 IONMODE: Negative Links: MassBank CE000327; PUBCHEM CID; Comment: PrecursorMz=476, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45.0eV Num Peaks: 2 96.96049 558 476.11 999 NAME: 8-Methylthiooctyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 40.0 eV; [M-H]- PRECURSORMZ: 476 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)/b17-12+/t11-,13-,14+,15-,16+/m1/s1 INCHIKEY: InChIKey=FZTRDYSPWWJCOF-UHFFFAOYSA-N COLLISIONENERGY: 40.0 FORMULA: C16H31NO9S3 RETENTIONTIME: 1198.42 IONMODE: Negative Links: MassBank CE000328; PUBCHEM CID; Comment: PrecursorMz=476, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=40.0eV Num Peaks: 1 476.1103 999 NAME: 8-Methylthiooctyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 50.0 eV; [M-H]- PRECURSORMZ: 476 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)/b17-12+/t11-,13-,14+,15-,16+/m1/s1 INCHIKEY: InChIKey=MIABSAQIFYEDJP-UHFFFAOYSA-N COLLISIONENERGY: 50.0 FORMULA: C16H31NO9S3 RETENTIONTIME: 1176.91 IONMODE: Negative Links: MassBank CE000329; PUBCHEM CID; Comment: PrecursorMz=476, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=50.0eV Num Peaks: 23 74.76646 9 74.99153 68 79.95788 47 85.02998 11 95.95268 178 96.94671 13 96.96042 999 96.974 8 109.6933 6 128.9333 7 145.0513 7 195.0355 8 227.0233 19 234.0997 24 259.0132 38 274.9908 36 283.0526 7 290.9854 11 291.597 10 299.0637 23 468.4492 6 476.1097 620 477.1124 105 NAME: Tryptophan; LC-ESI-ITFT; MS2; HCD; CE 15.0 eV; [M-H]- PRECURSORMZ: 203.0826 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=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=MIABSAQIFYEDJP-UHFFFAOYSA-N COLLISIONENERGY: 15.0 FORMULA: C11H12N2O2 RETENTIONTIME: 30.3582 IONMODE: Negative Links: MassBank CE000330; PUBCHEM CID; Comment: PrecursorMz=203.0826, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15.0eV Num Peaks: 7 116.0513 67 142.0671 16 159.0937 199 186.0571 12 203.0737 12 203.0835 999 203.0909 12 NAME: Tryptophan; LC-ESI-ITFT; MS2; HCD; CE 90.0 eV; [M-H]- PRECURSORMZ: 203.0826 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=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=MIABSAQIFYEDJP-UHFFFAOYSA-N COLLISIONENERGY: 90.0 FORMULA: C11H12N2O2 RETENTIONTIME: 127.87 IONMODE: Negative Links: MassBank CE000331; PUBCHEM CID; Comment: PrecursorMz=203.0826, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90.0eV Num Peaks: 5 74.02554 152 116.0512 999 142.067 308 159.0936 97 203.0836 341 NAME: Tryptophan; LC-ESI-ITFT; MS2; HCD; CE 25.0 eV; [M-H]- PRECURSORMZ: 203.0826 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=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=MIABSAQIFYEDJP-UHFFFAOYSA-N COLLISIONENERGY: 25.0 FORMULA: C11H12N2O2 RETENTIONTIME: 46.9681 IONMODE: Negative Links: MassBank CE000332; PUBCHEM CID; Comment: PrecursorMz=203.0826, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=25.0eV Num Peaks: 5 116.0513 239 142.0671 81 159.0938 605 186.0571 36 203.0836 999 NAME: Tryptophan; LC-ESI-ITFT; MS2; HCD; CE 75.0 eV; [M-H]- PRECURSORMZ: 203.0826 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=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=MIABSAQIFYEDJP-UHFFFAOYSA-N COLLISIONENERGY: 75.0 FORMULA: C11H12N2O2 RETENTIONTIME: 109.48 IONMODE: Negative Links: MassBank CE000333; PUBCHEM CID; Comment: PrecursorMz=203.0826, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75.0eV Num Peaks: 5 74.02547 221 116.0513 921 142.0671 235 159.0937 213 203.0837 999 NAME: Tryptophan; LC-ESI-ITFT; MS2; HCD; CE 20.0 eV; [M-H]- PRECURSORMZ: 203.0826 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=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=MIABSAQIFYEDJP-UHFFFAOYSA-N COLLISIONENERGY: 20.0 FORMULA: C11H12N2O2 RETENTIONTIME: 40.5881 IONMODE: Negative Links: MassBank CE000334; PUBCHEM CID; Comment: PrecursorMz=203.0826, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=20.0eV Num Peaks: 7 116.0513 212 142.0671 82 159.0937 562 186.0572 38 203.0739 14 203.0835 999 203.0915 13 NAME: Tryptophan; LC-ESI-ITFT; MS2; HCD; CE 35.0 eV; [M-H]- PRECURSORMZ: 203.0826 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=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=MIABSAQIFYEDJP-UHFFFAOYSA-N COLLISIONENERGY: 35.0 FORMULA: C11H12N2O2 RETENTIONTIME: 1170.15 IONMODE: Negative Links: MassBank CE000335; PUBCHEM CID; Comment: PrecursorMz=203.0826, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35.0eV Num Peaks: 21 74.02554 9 116.048 6 116.0513 393 116.0555 7 130.0669 6 142.0671 153 159.0779 5 159.0809 6 159.0824 4 159.084 10 159.0856 6 159.0887 15 159.0938 999 159.0972 26 159.1005 15 159.1019 8 159.1051 7 159.1082 5 173.0492 14 186.0571 78 203.0838 23 NAME: Tryptophan; LC-ESI-ITFT; MS2; HCD; CE 95.0 eV; [M-H]- PRECURSORMZ: 203.0826 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=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=MIABSAQIFYEDJP-UHFFFAOYSA-N COLLISIONENERGY: 95.0 FORMULA: C11H12N2O2 RETENTIONTIME: 130.48 IONMODE: Negative Links: MassBank CE000336; PUBCHEM CID; Comment: PrecursorMz=203.0826, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=95.0eV Num Peaks: 5 74.02543 298 116.0512 999 142.067 274 159.0936 70 203.0837 169 NAME: Tryptophan; LC-ESI-ITFT; MS2; HCD; CE 40.0 eV; [M-H]- PRECURSORMZ: 203.0826 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=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=MIABSAQIFYEDJP-UHFFFAOYSA-N COLLISIONENERGY: 40.0 FORMULA: C11H12N2O2 RETENTIONTIME: 70.1206 IONMODE: Negative Links: MassBank CE000337; PUBCHEM CID; Comment: PrecursorMz=203.0826, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=40.0eV Num Peaks: 3 116.0513 32 159.0937 39 203.0836 999 NAME: Tryptophan; LC-ESI-ITFT; MS2; HCD; CE 50.0 eV; [M-H]- PRECURSORMZ: 203.0826 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=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=MIABSAQIFYEDJP-UHFFFAOYSA-N COLLISIONENERGY: 50.0 FORMULA: C11H12N2O2 RETENTIONTIME: 79.3005 IONMODE: Negative Links: MassBank CE000338; PUBCHEM CID; Comment: PrecursorMz=203.0826, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=50.0eV Num Peaks: 4 116.0513 95 142.0671 21 159.0937 79 203.0836 999 NAME: Tryptophan; LC-ESI-ITFT; MS2; HCD; CE 65.0 eV; [M-H]- PRECURSORMZ: 203.0826 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=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=MIABSAQIFYEDJP-UHFFFAOYSA-N COLLISIONENERGY: 65.0 FORMULA: C11H12N2O2 RETENTIONTIME: 97.6698 IONMODE: Negative Links: MassBank CE000339; PUBCHEM CID; Comment: PrecursorMz=203.0826, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=65.0eV Num Peaks: 7 74.02547 77 116.0513 386 142.067 109 159.0937 164 186.057 23 203.0739 16 203.0835 999 NAME: Tryptophan; LC-ESI-ITFT; MS2; HCD; CE 60.0 eV; [M-H]- PRECURSORMZ: 203.0826 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=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=MIABSAQIFYEDJP-UHFFFAOYSA-N COLLISIONENERGY: 60.0 FORMULA: C11H12N2O2 RETENTIONTIME: 89.7803 IONMODE: Negative Links: MassBank CE000340; PUBCHEM CID; Comment: PrecursorMz=203.0826, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60.0eV Num Peaks: 5 74.02549 41 116.0513 249 142.067 66 159.0938 127 203.0835 999 NAME: Tryptophan; LC-ESI-ITFT; MS2; HCD; CE 80.0 eV; [M-H]- PRECURSORMZ: 203.0826 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=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=CJDWRQLODFKPEL-UHFFFAOYSA-N COLLISIONENERGY: 80.0 FORMULA: C11H12N2O2 RETENTIONTIME: 113.41 IONMODE: Negative Links: MassBank CE000341; PUBCHEM CID; Comment: PrecursorMz=203.0826, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=80.0eV Num Peaks: 5 74.02547 262 116.0513 999 142.0671 264 159.0937 192 203.0837 738 NAME: Tryptophan; LC-ESI-ITFT; MS2; HCD; CE 5.0 eV; [M-H]- PRECURSORMZ: 203.0826 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=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=CJDWRQLODFKPEL-UHFFFAOYSA-N COLLISIONENERGY: 5.0 FORMULA: C11H12N2O2 RETENTIONTIME: 18.8583 IONMODE: Negative Links: MassBank CE000342; PUBCHEM CID; Comment: PrecursorMz=203.0826, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=5.0eV Num Peaks: 10 159.0938 11 203.0649 6 203.0694 10 203.0736 10 203.0759 6 203.0836 999 203.0933 6 203.0956 10 203.0999 6 203.1043 6 NAME: Tryptophan; LC-ESI-ITFT; MS2; HCD; CE 30.0 eV; [M-H]- PRECURSORMZ: 203.0826 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=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=CJDWRQLODFKPEL-UHFFFAOYSA-N COLLISIONENERGY: 30.0 FORMULA: C11H12N2O2 RETENTIONTIME: 54.6381 IONMODE: Negative Links: MassBank CE000343; PUBCHEM CID; Comment: PrecursorMz=203.0826, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30.0eV Num Peaks: 5 116.0512 356 142.0671 158 159.0936 999 186.0571 70 203.0837 22 NAME: Tryptophan; LC-ESI-ITFT; MS2; HCD; CE 55.0 eV; [M-H]- PRECURSORMZ: 203.0826 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=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=CJDWRQLODFKPEL-UHFFFAOYSA-N COLLISIONENERGY: 55.0 FORMULA: C11H12N2O2 RETENTIONTIME: 84.5398 IONMODE: Negative Links: MassBank CE000344; PUBCHEM CID; Comment: PrecursorMz=203.0826, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=55.0eV Num Peaks: 4 116.0513 162 142.0671 35 159.0937 103 203.0836 999 NAME: Tryptophan; LC-ESI-ITFT; MS2; HCD; CE 45.0 eV; [M-H]- PRECURSORMZ: 203.0826 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=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=CJDWRQLODFKPEL-UHFFFAOYSA-N COLLISIONENERGY: 45.0 FORMULA: C11H12N2O2 RETENTIONTIME: 76.6798 IONMODE: Negative Links: MassBank CE000345; PUBCHEM CID; Comment: PrecursorMz=203.0826, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45.0eV Num Peaks: 3 116.0513 58 159.0938 65 203.0836 999 NAME: Tryptophan; LC-ESI-ITFT; MS2; HCD; CE 85.0 eV; [M-H]- PRECURSORMZ: 203.0826 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=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=CJDWRQLODFKPEL-UHFFFAOYSA-N COLLISIONENERGY: 85.0 FORMULA: C11H12N2O2 RETENTIONTIME: 121.3 IONMODE: Negative Links: MassBank CE000346; PUBCHEM CID; Comment: PrecursorMz=203.0826, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=85.0eV Num Peaks: 6 74.0255 220 116.0513 999 142.067 304 159.0937 140 186.057 43 203.0837 498 NAME: Tryptophan; LC-ESI-ITFT; MS2; HCD; CE 70.0 eV; [M-H]- PRECURSORMZ: 203.0826 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=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=CJDWRQLODFKPEL-UHFFFAOYSA-N COLLISIONENERGY: 70.0 FORMULA: C11H12N2O2 RETENTIONTIME: 102.91 IONMODE: Negative Links: MassBank CE000347; PUBCHEM CID; Comment: PrecursorMz=203.0826, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=70.0eV Num Peaks: 7 72.00977 24 74.02547 155 116.0512 605 142.067 179 159.0937 209 186.0571 32 203.0835 999 NAME: Tryptophan; LC-ESI-ITFT; MS2; HCD; CE 10.0 eV; [M-H]- PRECURSORMZ: 203.0826 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=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=CJDWRQLODFKPEL-UHFFFAOYSA-N COLLISIONENERGY: 10.0 FORMULA: C11H12N2O2 RETENTIONTIME: 25.2484 IONMODE: Negative Links: MassBank CE000348; PUBCHEM CID; Comment: PrecursorMz=203.0826, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=10.0eV Num Peaks: 5 116.0513 65 142.067 17 159.0938 194 186.0571 10 203.0835 999 NAME: Glucoraphanin; LC-ESI-ITFT; MS2; HCD; CE 15.0 eV; [M-H]- PRECURSORMZ: 436 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 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)/b13-8+/t7-,9-,10+,11-,12+,25?/m1/s1 INCHIKEY: InChIKey=CJDWRQLODFKPEL-UHFFFAOYSA-N COLLISIONENERGY: 15.0 FORMULA: C12H23NO10S3 RETENTIONTIME: 202.301 IONMODE: Negative Links: MassBank CE000349; PUBCHEM CID; Comment: PrecursorMz=436, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15.0eV Num Peaks: 5 435.912 5 436.0411 999 436.1275 6 436.1694 6 437.0435 50 NAME: Glucoraphanin; LC-ESI-ITFT; MS2; HCD; CE 25.0 eV; [M-H]- PRECURSORMZ: 436 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 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)/b13-8+/t7-,9-,10+,11-,12+,25?/m1/s1 INCHIKEY: InChIKey=CJDWRQLODFKPEL-UHFFFAOYSA-N COLLISIONENERGY: 25.0 FORMULA: C12H23NO10S3 RETENTIONTIME: 202.873 IONMODE: Negative Links: MassBank CE000350; PUBCHEM CID; Comment: PrecursorMz=436, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=25.0eV Num Peaks: 4 435.9282 5 436.0409 999 436.1747 6 437.0432 65 NAME: Glucoraphanin; LC-ESI-ITFT; MS2; HCD; CE 5.0 eV; [M-H]- PRECURSORMZ: 436 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 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)/b13-8+/t7-,9-,10+,11-,12+,25?/m1/s1 INCHIKEY: InChIKey=CJDWRQLODFKPEL-UHFFFAOYSA-N COLLISIONENERGY: 5.0 FORMULA: C12H23NO10S3 RETENTIONTIME: 204.47 IONMODE: Negative Links: MassBank CE000351; PUBCHEM CID; Comment: PrecursorMz=436, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=5.0eV Num Peaks: 4 436.0408 999 436.1745 6 437.0429 177 438.0364 42 NAME: Glucoraphanin; LC-ESI-ITFT; MS2; HCD; CE 35.0 eV; [M-H]- PRECURSORMZ: 436 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 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)/b13-8+/t7-,9-,10+,11-,12+,25?/m1/s1 INCHIKEY: InChIKey=CJDWRQLODFKPEL-UHFFFAOYSA-N COLLISIONENERGY: 35.0 FORMULA: C12H23NO10S3 RETENTIONTIME: 203.402 IONMODE: Negative Links: MassBank CE000352; PUBCHEM CID; Comment: PrecursorMz=436, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35.0eV Num Peaks: 6 372.0428 27 435.9071 8 436.0413 999 436.1557 7 436.191 5 437.0435 112 NAME: Glucoraphanin; LC-ESI-ITFT; MS2; HCD; CE 20.0 eV; [M-H]- PRECURSORMZ: 436 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 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)/b13-8+/t7-,9-,10+,11-,12+,25?/m1/s1 INCHIKEY: InChIKey=CJDWRQLODFKPEL-UHFFFAOYSA-N COLLISIONENERGY: 20.0 FORMULA: C12H23NO10S3 RETENTIONTIME: 205.332 IONMODE: Negative Links: MassBank CE000353; PUBCHEM CID; Comment: PrecursorMz=436, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=20.0eV Num Peaks: 4 435.907 6 436.0413 999 437.0434 161 438.037 12 NAME: Glucoraphanin; LC-ESI-ITFT; MS2; HCD; CE 30.0 eV; [M-H]- PRECURSORMZ: 436 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 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)/b13-8+/t7-,9-,10+,11-,12+,25?/m1/s1 INCHIKEY: InChIKey=CJDWRQLODFKPEL-UHFFFAOYSA-N COLLISIONENERGY: 30.0 FORMULA: C12H23NO10S3 RETENTIONTIME: 203.135 IONMODE: Negative Links: MassBank CE000354; PUBCHEM CID; Comment: PrecursorMz=436, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30.0eV Num Peaks: 6 372.0429 9 435.9184 5 436.0412 999 436.1248 4 436.1732 6 437.0434 120 NAME: Glucoraphanin; LC-ESI-ITFT; MS2; HCD; CE 45.0 eV; [M-H]- PRECURSORMZ: 436 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 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)/b13-8+/t7-,9-,10+,11-,12+,25?/m1/s1 INCHIKEY: InChIKey=PGOOBECODWQEAB-UHFFFAOYSA-N COLLISIONENERGY: 45.0 FORMULA: C12H23NO10S3 RETENTIONTIME: 203.936 IONMODE: Negative Links: MassBank CE000355; PUBCHEM CID; Comment: PrecursorMz=436, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45.0eV Num Peaks: 9 178.0176 18 259.0125 7 372.0421 132 373.0447 13 421.0169 11 435.9062 5 436.0403 999 436.1729 6 437.0424 107 NAME: Glucoraphanin; LC-ESI-ITFT; MS2; HCD; CE 40.0 eV; [M-H]- PRECURSORMZ: 436 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 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)/b13-8+/t7-,9-,10+,11-,12+,25?/m1/s1 INCHIKEY: InChIKey=PGOOBECODWQEAB-UHFFFAOYSA-N COLLISIONENERGY: 40.0 FORMULA: C12H23NO10S3 RETENTIONTIME: 203.67 IONMODE: Negative Links: MassBank CE000356; PUBCHEM CID; Comment: PrecursorMz=436, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=40.0eV Num Peaks: 9 178.0179 7 372.0425 61 373.045 6 435.8974 5 435.9273 6 436.0411 999 436.1212 4 436.1743 8 437.0435 118 NAME: Glucoraphanin; LC-ESI-ITFT; MS2; HCD; CE 50.0 eV; [M-H]- PRECURSORMZ: 436 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 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)/b13-8+/t7-,9-,10+,11-,12+,25?/m1/s1 INCHIKEY: InChIKey=PGOOBECODWQEAB-UHFFFAOYSA-N COLLISIONENERGY: 50.0 FORMULA: C12H23NO10S3 RETENTIONTIME: 204.203 IONMODE: Negative Links: MassBank CE000357; PUBCHEM CID; Comment: PrecursorMz=436, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=50.0eV Num Peaks: 9 178.0179 52 259.013 15 274.9901 9 372.0429 259 373.0456 28 421.018 29 435.9063 8 436.0411 999 437.0435 120 NAME: Glucoraphanin; LC-ESI-ITFT; MS2; HCD; CE 10.0 eV; [M-H]- PRECURSORMZ: 436 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 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)/b13-8+/t7-,9-,10+,11-,12+,25?/m1/s1 INCHIKEY: InChIKey=PGOOBECODWQEAB-UHFFFAOYSA-N COLLISIONENERGY: 10.0 FORMULA: C12H23NO10S3 RETENTIONTIME: 202.036 IONMODE: Negative Links: MassBank CE000358; PUBCHEM CID; Comment: PrecursorMz=436, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=10.0eV Num Peaks: 6 435.8971 6 435.9233 6 436.0407 999 436.1254 5 436.1745 8 437.0429 86 NAME: Glucoraphanin; LC-ESI-ITFT; MS2; HCD; CE 65.0 eV; [M-H]- PRECURSORMZ: 436 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 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)/b13-8+/t7-,9-,10+,11-,12+,25?/m1/s1 INCHIKEY: InChIKey=PGOOBECODWQEAB-UHFFFAOYSA-N COLLISIONENERGY: 65.0 FORMULA: C12H23NO10S3 RETENTIONTIME: 211.13 IONMODE: Negative Links: MassBank CE000359; PUBCHEM CID; Comment: PrecursorMz=436, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=65.0eV Num Peaks: 9 178.0179 671 194.0314 44 259.0128 114 274.9895 82 372.0426 999 373.0458 77 421.0175 257 436.041 749 437.043 66 NAME: Glucoraphanin; LC-ESI-ITFT; MS2; HCD; CE 90.0 eV; [M-H]- PRECURSORMZ: 436 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 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)/b13-8+/t7-,9-,10+,11-,12+,25?/m1/s1 INCHIKEY: InChIKey=PGOOBECODWQEAB-UHFFFAOYSA-N COLLISIONENERGY: 90.0 FORMULA: C12H23NO10S3 RETENTIONTIME: 210.212 IONMODE: Negative Links: MassBank CE000360; PUBCHEM CID; Comment: PrecursorMz=436, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90.0eV Num Peaks: 3 178.018 999 259.0129 107 372.0426 82 NAME: Glucoraphanin; LC-ESI-ITFT; MS2; HCD; CE 60.0 eV; [M-H]- PRECURSORMZ: 436 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 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)/b13-8+/t7-,9-,10+,11-,12+,25?/m1/s1 INCHIKEY: InChIKey=PGOOBECODWQEAB-UHFFFAOYSA-N COLLISIONENERGY: 60.0 FORMULA: C12H23NO10S3 RETENTIONTIME: 210.797 IONMODE: Negative Links: MassBank CE000361; PUBCHEM CID; Comment: PrecursorMz=436, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60.0eV Num Peaks: 9 178.0181 436 259.0131 90 274.9901 57 372.0433 874 373.0461 138 421.0186 186 436.0416 999 437.0441 191 438.0376 78 NAME: Glucoraphanin; LC-ESI-ITFT; MS2; HCD; CE 80.0 eV; [M-H]- PRECURSORMZ: 436 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 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)/b13-8+/t7-,9-,10+,11-,12+,25?/m1/s1 INCHIKEY: InChIKey=PGOOBECODWQEAB-UHFFFAOYSA-N COLLISIONENERGY: 80.0 FORMULA: C12H23NO10S3 RETENTIONTIME: 211.94 IONMODE: Negative Links: MassBank CE000362; PUBCHEM CID; Comment: PrecursorMz=436, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=80.0eV Num Peaks: 7 178.0178 999 194.0312 50 259.0126 128 274.9895 88 372.0424 289 421.0175 132 436.0411 53 NAME: Glucoraphanin; LC-ESI-ITFT; MS2; HCD; CE 75.0 eV; [M-H]- PRECURSORMZ: 436 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 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)/b13-8+/t7-,9-,10+,11-,12+,25?/m1/s1 INCHIKEY: InChIKey=PGOOBECODWQEAB-UHFFFAOYSA-N COLLISIONENERGY: 75.0 FORMULA: C12H23NO10S3 RETENTIONTIME: 211.671 IONMODE: Negative Links: MassBank CE000363; PUBCHEM CID; Comment: PrecursorMz=436, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75.0eV Num Peaks: 7 178.0178 999 194.0311 53 259.0128 135 274.9894 88 372.0425 521 421.0175 207 436.0412 168 NAME: Glucoraphanin; LC-ESI-ITFT; MS2; HCD; CE 55.0 eV; [M-H]- PRECURSORMZ: 436 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 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)/b13-8+/t7-,9-,10+,11-,12+,25?/m1/s1 INCHIKEY: InChIKey=PGOOBECODWQEAB-UHFFFAOYSA-N COLLISIONENERGY: 55.0 FORMULA: C12H23NO10S3 RETENTIONTIME: 210.523 IONMODE: Negative Links: MassBank CE000364; PUBCHEM CID; Comment: PrecursorMz=436, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=55.0eV Num Peaks: 8 178.0178 155 259.0128 37 274.9898 23 372.0427 487 373.0456 50 421.0176 79 436.0409 999 437.0433 118 NAME: Glucoraphanin; LC-ESI-ITFT; MS2; HCD; CE 85.0 eV; [M-H]- PRECURSORMZ: 436 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 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)/b13-8+/t7-,9-,10+,11-,12+,25?/m1/s1 INCHIKEY: InChIKey=PGOOBECODWQEAB-UHFFFAOYSA-N COLLISIONENERGY: 85.0 FORMULA: C12H23NO10S3 RETENTIONTIME: 212.246 IONMODE: Negative Links: MassBank CE000365; PUBCHEM CID; Comment: PrecursorMz=436, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=85.0eV Num Peaks: 5 178.018 999 259.0131 117 274.9896 70 372.0429 150 421.0183 83 NAME: Glucoraphanin; LC-ESI-ITFT; MS2; HCD; CE 70.0 eV; [M-H]- PRECURSORMZ: 436 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 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)/b13-8+/t7-,9-,10+,11-,12+,25?/m1/s1 INCHIKEY: InChIKey=PGOOBECODWQEAB-UHFFFAOYSA-N COLLISIONENERGY: 70.0 FORMULA: C12H23NO10S3 RETENTIONTIME: 211.403 IONMODE: Negative Links: MassBank CE000366; PUBCHEM CID; Comment: PrecursorMz=436, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=70.0eV Num Peaks: 8 178.0179 999 194.0315 65 242.9825 49 259.0127 157 274.9901 107 372.0427 936 421.0179 309 436.0413 467 NAME: 7-Methylthioheptyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 65.0 eV; [M-H]- PRECURSORMZ: 462 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1 INCHIKEY: InChIKey=PGOOBECODWQEAB-UHFFFAOYSA-N COLLISIONENERGY: 65.0 FORMULA: C15H29NO9S3 RETENTIONTIME: 1001.47 IONMODE: Negative Links: MassBank CE000367; PUBCHEM CID; Comment: PrecursorMz=462, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=65.0eV Num Peaks: 25 74.76671 7 74.99162 53 79.95788 42 85.03 9 95.95258 294 96.9181 7 96.94627 13 96.95142 11 96.96017 999 96.96725 11 96.97501 11 97.00183 8 98.95663 6 101.0245 7 127.9244 7 128.9322 9 145.0508 7 220.0837 45 227.0231 6 259.0129 49 269.0344 18 274.9904 50 299.0664 13 462.0941 92 463.0968 16 NAME: 7-Methylthioheptyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 90.0 eV; [M-H]- PRECURSORMZ: 462 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1 INCHIKEY: InChIKey=PGOOBECODWQEAB-UHFFFAOYSA-N COLLISIONENERGY: 90.0 FORMULA: C15H29NO9S3 RETENTIONTIME: 998.328 IONMODE: Negative Links: MassBank CE000368; PUBCHEM CID; Comment: PrecursorMz=462, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90.0eV Num Peaks: 22 74.99164 120 79.95799 68 80.96571 13 85.03007 10 95.93871 9 95.94601 9 95.95261 670 96.91795 9 96.94612 11 96.96029 999 96.9735 8 97.94811 12 97.95981 10 98.95636 17 101.0248 8 127.9245 11 138.9712 21 205.0726 11 220.084 20 259.0133 28 274.9907 17 299.0743 12 NAME: 7-Methylthioheptyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 60.0 eV; [M-H]- PRECURSORMZ: 462 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1 INCHIKEY: InChIKey=BQYJATMQXGBDHF-UHFFFAOYNA-N COLLISIONENERGY: 60.0 FORMULA: C15H29NO9S3 RETENTIONTIME: 1000.6 IONMODE: Negative Links: MassBank CE000369; PUBCHEM CID; Comment: PrecursorMz=462, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60.0eV Num Peaks: 31 74.76608 5 74.99164 123 79.95795 69 80.96587 7 85.03026 10 95.95284 319 95.96637 4 96.91934 7 96.94653 9 96.95203 5 96.96051 999 96.97458 11 97.00246 8 97.95985 8 98.95612 4 101.0248 9 127.9249 6 128.9325 8 145.0507 6 163.0626 5 195.0335 6 220.0841 32 227.0238 8 259.014 39 269.0349 13 274.9908 37 284.0648 5 291.5758 4 299.0643 10 462.0947 160 463.0977 32 NAME: 7-Methylthioheptyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 80.0 eV; [M-H]- PRECURSORMZ: 462 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1 INCHIKEY: InChIKey=BQYJATMQXGBDHF-UHFFFAOYNA-N COLLISIONENERGY: 80.0 FORMULA: C15H29NO9S3 RETENTIONTIME: 995.826 IONMODE: Negative Links: MassBank CE000370; PUBCHEM CID; Comment: PrecursorMz=462, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=80.0eV Num Peaks: 16 74.99161 221 79.95794 99 80.96555 11 85.03024 9 95.9528 619 96.94632 11 96.95148 12 96.9605 999 96.97436 10 127.9249 10 138.9711 10 220.0836 30 259.0142 41 269.0348 10 274.9901 22 299.0741 15 NAME: 7-Methylthioheptyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 75.0 eV; [M-H]- PRECURSORMZ: 462 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1 INCHIKEY: InChIKey=BQYJATMQXGBDHF-UHFFFAOYNA-N COLLISIONENERGY: 75.0 FORMULA: C15H29NO9S3 RETENTIONTIME: 1003.64 IONMODE: Negative Links: MassBank CE000371; PUBCHEM CID; Comment: PrecursorMz=462, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75.0eV Num Peaks: 17 74.9915 205 79.95782 93 80.96556 11 85.02991 14 95.95267 547 96.91889 8 96.96034 999 96.97448 10 101.0247 8 127.9247 9 138.9709 8 220.0836 30 259.0134 41 269.0338 11 274.9907 34 299.0469 12 462.0918 14 NAME: 7-Methylthioheptyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 55.0 eV; [M-H]- PRECURSORMZ: 462 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1 INCHIKEY: InChIKey=BQYJATMQXGBDHF-UHFFFAOYNA-N COLLISIONENERGY: 55.0 FORMULA: C15H29NO9S3 RETENTIONTIME: 999.573 IONMODE: Negative Links: MassBank CE000372; PUBCHEM CID; Comment: PrecursorMz=462, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=55.0eV Num Peaks: 28 74.76673 9 74.99172 40 79.95798 28 85.03017 11 95.95279 175 96.91907 9 96.94643 12 96.96029 999 96.97346 9 98.95593 11 101.025 8 128.9328 9 145.0512 12 163.0612 7 195.0339 12 220.0841 45 227.0233 18 259.0135 53 266.0539 7 269.035 22 274.9904 59 284.0659 7 290.9854 11 291.5599 7 299.0668 17 462.0942 433 463.0965 87 464.0902 16 NAME: 7-Methylthioheptyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 85.0 eV; [M-H]- PRECURSORMZ: 462 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1 INCHIKEY: InChIKey=BQYJATMQXGBDHF-UHFFFAOYNA-N COLLISIONENERGY: 85.0 FORMULA: C15H29NO9S3 RETENTIONTIME: 1006.14 IONMODE: Negative Links: MassBank CE000373; PUBCHEM CID; Comment: PrecursorMz=462, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=85.0eV Num Peaks: 6 74.99158 244 79.95792 93 95.95272 682 96.9605 999 259.0139 32 299.0593 52 NAME: 7-Methylthioheptyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 70.0 eV; [M-H]- PRECURSORMZ: 462 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1 INCHIKEY: InChIKey=BQYJATMQXGBDHF-UHFFFAOYNA-N COLLISIONENERGY: 70.0 FORMULA: C15H29NO9S3 RETENTIONTIME: 1002.5 IONMODE: Negative Links: MassBank CE000374; PUBCHEM CID; Comment: PrecursorMz=462, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=70.0eV Num Peaks: 21 74.99148 163 79.95782 85 80.96561 10 85.02992 13 95.95264 463 96.91865 9 96.94649 14 96.95127 8 96.96032 999 96.97369 11 97.00174 7 97.95977 9 101.0245 7 127.9249 7 128.9322 9 220.0836 34 259.0133 43 269.0352 15 274.9902 33 299.0552 11 462.0941 31 NAME: 7-Methylthioheptyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 15.0 eV; [M-H]- PRECURSORMZ: 462 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1 INCHIKEY: InChIKey=BQYJATMQXGBDHF-UHFFFAOYNA-N COLLISIONENERGY: 15.0 FORMULA: C15H29NO9S3 RETENTIONTIME: 999.118 IONMODE: Negative Links: MassBank CE000375; PUBCHEM CID; Comment: PrecursorMz=462, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15.0eV Num Peaks: 2 299.0618 72 462.0945 999 NAME: 7-Methylthioheptyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 25.0 eV; [M-H]- PRECURSORMZ: 462 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1 INCHIKEY: InChIKey=BQYJATMQXGBDHF-UHFFFAOYNA-N COLLISIONENERGY: 25.0 FORMULA: C15H29NO9S3 RETENTIONTIME: 1013.41 IONMODE: Negative Links: MassBank CE000376; PUBCHEM CID; Comment: PrecursorMz=462, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=25.0eV Num Peaks: 2 299.0614 36 462.0944 999 NAME: 7-Methylthioheptyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 5.0 eV; [M-H]- PRECURSORMZ: 462 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1 INCHIKEY: InChIKey=BQYJATMQXGBDHF-UHFFFAOYNA-N COLLISIONENERGY: 5.0 FORMULA: C15H29NO9S3 RETENTIONTIME: 934.246 IONMODE: Negative Links: MassBank CE000377; PUBCHEM CID; Comment: PrecursorMz=462, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=5.0eV Num Peaks: 1 299.0789 999 NAME: 7-Methylthioheptyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 35.0 eV; [M-H]- PRECURSORMZ: 462 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1 INCHIKEY: InChIKey=BQYJATMQXGBDHF-UHFFFAOYNA-N COLLISIONENERGY: 35.0 FORMULA: C15H29NO9S3 RETENTIONTIME: 1004.11 IONMODE: Negative Links: MassBank CE000378; PUBCHEM CID; Comment: PrecursorMz=462, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35.0eV Num Peaks: 3 74.76741 84 299.0693 150 462.0944 999 NAME: 7-Methylthioheptyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 20.0 eV; [M-H]- PRECURSORMZ: 462 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1 INCHIKEY: InChIKey=BQYJATMQXGBDHF-UHFFFAOYNA-N COLLISIONENERGY: 20.0 FORMULA: C15H29NO9S3 RETENTIONTIME: 1000.37 IONMODE: Negative Links: MassBank CE000379; PUBCHEM CID; Comment: PrecursorMz=462, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=20.0eV Num Peaks: 3 299.0613 23 462.0944 999 463.0988 36 NAME: 7-Methylthioheptyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 30.0 eV; [M-H]- PRECURSORMZ: 462 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1 INCHIKEY: InChIKey=BQYJATMQXGBDHF-UHFFFAOYNA-N COLLISIONENERGY: 30.0 FORMULA: C15H29NO9S3 RETENTIONTIME: 1014.65 IONMODE: Negative Links: MassBank CE000380; PUBCHEM CID; Comment: PrecursorMz=462, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30.0eV Num Peaks: 2 299.0463 58 462.0945 999 NAME: 7-Methylthioheptyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 45.0 eV; [M-H]- PRECURSORMZ: 462 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1 INCHIKEY: InChIKey=BQYJATMQXGBDHF-UHFFFAOYNA-N COLLISIONENERGY: 45.0 FORMULA: C15H29NO9S3 RETENTIONTIME: 1018.4 IONMODE: Negative Links: MassBank CE000381; PUBCHEM CID; Comment: PrecursorMz=462, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45.0eV Num Peaks: 4 96.9605 491 291.6149 143 299.0674 233 462.0946 999 NAME: 7-Methylthioheptyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 40.0 eV; [M-H]- PRECURSORMZ: 462 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1 INCHIKEY: InChIKey=BQYJATMQXGBDHF-UHFFFAOYNA-N COLLISIONENERGY: 40.0 FORMULA: C15H29NO9S3 RETENTIONTIME: 1017.15 IONMODE: Negative Links: MassBank CE000382; PUBCHEM CID; Comment: PrecursorMz=462, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=40.0eV Num Peaks: 3 96.96036 174 299.0627 129 462.0934 999 NAME: 7-Methylthioheptyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 50.0 eV; [M-H]- PRECURSORMZ: 462 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1 INCHIKEY: InChIKey=QCAWEPFNJXQPAN-UHFFFAOYSA-N COLLISIONENERGY: 50.0 FORMULA: C15H29NO9S3 RETENTIONTIME: 1007.33 IONMODE: Negative Links: MassBank CE000383; PUBCHEM CID; Comment: PrecursorMz=462, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=50.0eV Num Peaks: 27 74.76795 7 74.99152 87 79.9579 42 85.0299 10 95.9527 187 96.9474 9 96.96041 999 96.97447 12 97.00204 7 97.95993 6 98.95644 7 128.9323 8 145.0513 6 163.0611 7 195.034 7 220.0841 28 227.0229 15 259.0134 39 266.0512 7 269.0356 14 274.9903 38 290.9852 11 291.6178 7 299.0717 12 462.0939 601 463.0964 117 464.0894 19 NAME: 7-Methylthioheptyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 10.0 eV; [M-H]- PRECURSORMZ: 462 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1 INCHIKEY: InChIKey=QCAWEPFNJXQPAN-UHFFFAOYSA-N COLLISIONENERGY: 10.0 FORMULA: C15H29NO9S3 RETENTIONTIME: 972.917 IONMODE: Negative Links: MassBank CE000384; PUBCHEM CID; Comment: PrecursorMz=462, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=10.0eV Num Peaks: 2 291.6221 675 299.0474 999 NAME: Glucomalcomiin; LC-ESI-ITFT; MS2; HCD; CE 65.0 eV; [M-H]- PRECURSORMZ: 480 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([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])OC(=O)c(c([H])2)c([H])c([H])c([H])c([H])2)1 INCHI: InChI=1S/C17H23NO11S2/c19-9-11-13(20)14(21)15(22)17(28-11)30-12(18-29-31(24,25)26)7-4-8-27-16(23)10-5-2-1-3-6-10/h1-3,5-6,11,13-15,17,19-22H,4,7-9H2,(H,24,25,26)/b18-12+ INCHIKEY: InChIKey=QCAWEPFNJXQPAN-UHFFFAOYSA-N COLLISIONENERGY: 65.0 FORMULA: C17H23NO11S2 RETENTIONTIME: 819.139 IONMODE: Negative Links: MassBank CE000396; PUBCHEM CID; Comment: PrecursorMz=480, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=65.0eV Num Peaks: 33 74.99162 115 79.95794 80 80.96577 9 84.04607 10 85.03017 11 95.95281 336 96.91858 8 96.94829 10 96.96047 999 96.97039 6 96.97434 11 97.00202 7 97.95989 5 98.95624 13 116.0179 30 121.03 421 122.0334 32 127.9251 6 128.9331 6 138.9714 6 164.9686 7 179.9977 38 195.9748 296 196.9786 9 197.9705 7 200.9867 11 241.0028 10 259.0136 56 274.9908 30 287.0059 10 299.0729 9 358.0292 17 480.0654 16 NAME: Glucomalcomiin; LC-ESI-ITFT; MS2; HCD; CE 90.0 eV; [M-H]- PRECURSORMZ: 480 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([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])OC(=O)c(c([H])2)c([H])c([H])c([H])c([H])2)1 INCHI: InChI=1S/C17H23NO11S2/c19-9-11-13(20)14(21)15(22)17(28-11)30-12(18-29-31(24,25)26)7-4-8-27-16(23)10-5-2-1-3-6-10/h1-3,5-6,11,13-15,17,19-22H,4,7-9H2,(H,24,25,26)/b18-12+ INCHIKEY: InChIKey=QCAWEPFNJXQPAN-UHFFFAOYSA-N COLLISIONENERGY: 90.0 FORMULA: C17H23NO11S2 RETENTIONTIME: 820.991 IONMODE: Negative Links: MassBank CE000397; PUBCHEM CID; Comment: PrecursorMz=480, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90.0eV Num Peaks: 24 71.01424 9 74.76511 14 74.99158 196 79.95792 128 80.96597 15 85.03012 11 93.03537 12 95.95272 635 96.91865 10 96.94628 8 96.96042 999 96.97314 7 116.0179 65 121.0299 547 122.0333 33 138.9717 22 164.9699 16 179.9987 10 195.9749 119 241.0016 7 259.0136 32 274.9887 10 291.5887 9 299.0601 19 NAME: Glucomalcomiin; LC-ESI-ITFT; MS2; HCD; CE 60.0 eV; [M-H]- PRECURSORMZ: 480 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([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])OC(=O)c(c([H])2)c([H])c([H])c([H])c([H])2)1 INCHI: InChI=1S/C17H23NO11S2/c19-9-11-13(20)14(21)15(22)17(28-11)30-12(18-29-31(24,25)26)7-4-8-27-16(23)10-5-2-1-3-6-10/h1-3,5-6,11,13-15,17,19-22H,4,7-9H2,(H,24,25,26)/b18-12+ INCHIKEY: InChIKey=QCAWEPFNJXQPAN-UHFFFAOYSA-N COLLISIONENERGY: 60.0 FORMULA: C17H23NO11S2 RETENTIONTIME: 818.832 IONMODE: Negative Links: MassBank CE000398; PUBCHEM CID; Comment: PrecursorMz=480, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60.0eV Num Peaks: 69 55.53584 5 71.74319 4 74.76321 10 74.99158 98 79.95795 72 80.96573 9 82.04996 4 84.04623 6 85.02998 6 95.95271 297 95.9676 5 96.91894 8 96.94678 14 96.95 9 96.96043 999 96.97397 9 97.00179 8 109.0435 4 109.4159 5 113.4239 4 116.018 27 121.0299 380 122.0333 14 123.0024 4 125.5676 5 132.0139 7 135.1843 4 142.8257 4 146.6553 5 162.2366 5 164.0761 4 164.9687 5 165.9821 5 167.8431 5 178.328 5 179.9977 55 186.6779 4 188.1195 5 188.3895 5 195.9747 370 196.9783 8 200.987 13 216.634 4 232.2456 5 241.0041 10 259.0133 51 267.6288 4 274.9901 33 284.394 5 287.0053 10 291.5734 8 299.0528 22 325.9608 5 336.8449 4 357.3832 5 358.0284 42 384.9847 5 387.5254 4 413.278 5 434.2576 5 443.7295 5 459.0528 5 480.0648 52 481.0674 8 482.4265 4 489.3393 5 524.8681 4 574.0984 5 596.2208 6 NAME: Glucomalcomiin; LC-ESI-ITFT; MS2; HCD; CE 80.0 eV; [M-H]- PRECURSORMZ: 480 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([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])OC(=O)c(c([H])2)c([H])c([H])c([H])c([H])2)1 INCHI: InChI=1S/C17H23NO11S2/c19-9-11-13(20)14(21)15(22)17(28-11)30-12(18-29-31(24,25)26)7-4-8-27-16(23)10-5-2-1-3-6-10/h1-3,5-6,11,13-15,17,19-22H,4,7-9H2,(H,24,25,26)/b18-12+ INCHIKEY: InChIKey=QCAWEPFNJXQPAN-UHFFFAOYSA-N COLLISIONENERGY: 80.0 FORMULA: C17H23NO11S2 RETENTIONTIME: 820.212 IONMODE: Negative Links: MassBank CE000399; PUBCHEM CID; Comment: PrecursorMz=480, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=80.0eV Num Peaks: 28 71.01444 7 74.99159 174 79.95787 130 80.96588 15 84.04604 9 85.03011 9 95.95275 554 95.96579 7 96.91914 8 96.94665 11 96.95129 8 96.96043 999 96.97266 10 98.95583 8 116.0179 57 121.0299 563 122.0333 36 127.9249 8 138.9711 18 164.9691 14 179.9982 19 195.9748 194 196.9777 8 241.0026 9 259.0132 50 274.9904 18 291.6004 7 299.0411 12 NAME: Glucomalcomiin; LC-ESI-ITFT; MS2; HCD; CE 75.0 eV; [M-H]- PRECURSORMZ: 480 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([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])OC(=O)c(c([H])2)c([H])c([H])c([H])c([H])2)1 INCHI: InChI=1S/C17H23NO11S2/c19-9-11-13(20)14(21)15(22)17(28-11)30-12(18-29-31(24,25)26)7-4-8-27-16(23)10-5-2-1-3-6-10/h1-3,5-6,11,13-15,17,19-22H,4,7-9H2,(H,24,25,26)/b18-12+ INCHIKEY: InChIKey=QCAWEPFNJXQPAN-UHFFFAOYSA-N COLLISIONENERGY: 75.0 FORMULA: C17H23NO11S2 RETENTIONTIME: 819.852 IONMODE: Negative Links: MassBank CE000400; PUBCHEM CID; Comment: PrecursorMz=480, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75.0eV Num Peaks: 34 74.76006 6 74.99159 155 79.95792 102 80.966 12 84.04593 9 85.02996 9 93.03463 7 95.94631 5 95.95273 475 95.96642 6 96.91872 7 96.94738 10 96.96042 999 96.96931 8 96.9745 12 97.00144 6 101.0247 6 116.018 42 121.0129 6 121.0299 497 122.0331 36 127.9247 6 128.932 7 132.013 6 138.9711 16 164.969 15 179.9976 24 195.9748 216 196.9785 8 241.0024 8 259.0135 48 274.9903 24 291.5652 8 299.0428 13 NAME: Glucomalcomiin; LC-ESI-ITFT; MS2; HCD; CE 55.0 eV; [M-H]- PRECURSORMZ: 480 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([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])OC(=O)c(c([H])2)c([H])c([H])c([H])c([H])2)1 INCHI: InChI=1S/C17H23NO11S2/c19-9-11-13(20)14(21)15(22)17(28-11)30-12(18-29-31(24,25)26)7-4-8-27-16(23)10-5-2-1-3-6-10/h1-3,5-6,11,13-15,17,19-22H,4,7-9H2,(H,24,25,26)/b18-12+ INCHIKEY: InChIKey=QCAWEPFNJXQPAN-UHFFFAOYSA-N COLLISIONENERGY: 55.0 FORMULA: C17H23NO11S2 RETENTIONTIME: 818.487 IONMODE: Negative Links: MassBank CE000401; PUBCHEM CID; Comment: PrecursorMz=480, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=55.0eV Num Peaks: 40 74.76562 7 74.9916 83 79.95793 64 80.96586 7 84.04593 9 85.02985 9 95.95276 237 96.91875 9 96.94513 10 96.94742 9 96.96046 999 96.9696 6 96.97456 12 97.00179 7 97.95992 5 116.018 24 121.0299 332 122.0334 23 127.9258 4 128.9319 4 132.0137 5 164.0034 6 179.9977 62 188.1139 4 195.0348 5 195.9748 385 196.9786 15 200.9872 14 227.0241 5 241.0034 13 259.0137 56 274.991 34 287.0064 10 291.5827 6 299.0633 14 302.036 5 358.0281 66 359.0299 7 480.0656 104 481.0689 19 NAME: Glucomalcomiin; LC-ESI-ITFT; MS2; HCD; CE 85.0 eV; [M-H]- PRECURSORMZ: 480 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([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])OC(=O)c(c([H])2)c([H])c([H])c([H])c([H])2)1 INCHI: InChI=1S/C17H23NO11S2/c19-9-11-13(20)14(21)15(22)17(28-11)30-12(18-29-31(24,25)26)7-4-8-27-16(23)10-5-2-1-3-6-10/h1-3,5-6,11,13-15,17,19-22H,4,7-9H2,(H,24,25,26)/b18-12+ INCHIKEY: InChIKey=QCAWEPFNJXQPAN-UHFFFAOYSA-N COLLISIONENERGY: 85.0 FORMULA: C17H23NO11S2 RETENTIONTIME: 820.601 IONMODE: Negative Links: MassBank CE000402; PUBCHEM CID; Comment: PrecursorMz=480, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=85.0eV Num Peaks: 31 71.01435 7 74.76481 7 74.99162 173 79.95793 121 80.96571 20 84.04607 9 85.0304 6 93.03505 8 95.9528 603 95.96677 7 96.91843 7 96.9483 10 96.96049 999 96.97456 12 97.00234 6 97.94863 7 98.95617 9 111.9305 6 116.018 58 121.0128 7 121.0299 569 122.0332 41 127.9245 7 138.9712 26 164.9695 15 179.9974 13 195.9749 148 241.0038 8 259.0139 40 274.9917 12 299.0597 14 NAME: Glucomalcomiin; LC-ESI-ITFT; MS2; HCD; CE 70.0 eV; [M-H]- PRECURSORMZ: 480 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([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])OC(=O)c(c([H])2)c([H])c([H])c([H])c([H])2)1 INCHI: InChI=1S/C17H23NO11S2/c19-9-11-13(20)14(21)15(22)17(28-11)30-12(18-29-31(24,25)26)7-4-8-27-16(23)10-5-2-1-3-6-10/h1-3,5-6,11,13-15,17,19-22H,4,7-9H2,(H,24,25,26)/b18-12+ INCHIKEY: InChIKey=QCAWEPFNJXQPAN-UHFFFAOYSA-N COLLISIONENERGY: 70.0 FORMULA: C17H23NO11S2 RETENTIONTIME: 819.549 IONMODE: Negative Links: MassBank CE000403; PUBCHEM CID; Comment: PrecursorMz=480, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=70.0eV Num Peaks: 65 50.5337 5 53.1729 5 53.76801 5 56.90686 5 59.06632 5 68.63178 5 70.82996 5 71.59064 5 74.62104 5 74.76462 11 74.99152 121 79.11193 6 79.9579 90 80.96537 10 84.27405 6 85.03007 9 89.02616 6 91.70494 5 95.95265 422 95.96687 8 96.94785 7 96.96037 999 96.9684 10 96.97424 11 97.00258 8 102.9412 5 105.9127 6 116.018 34 116.7242 5 120.5834 7 121.0298 499 122.0331 13 127.9235 7 128.9313 7 138.9715 8 164.9693 8 171.9099 6 176.4327 7 179.9978 35 193.6924 6 195.9747 289 200.9852 11 227.3489 6 241.0016 12 259.013 60 274.9905 36 286.5514 5 287.0074 6 291.5864 11 296.6311 6 299.06 26 331.1735 5 340.65 6 343.7701 5 358.0284 10 402.0066 6 414.6446 6 427.7575 6 446.6853 6 480.0634 7 486.9481 6 505.8728 6 507.0903 7 511.4322 6 542.7272 7 NAME: Glucomalcomiin; LC-ESI-ITFT; MS2; HCD; CE 35.0 eV; [M-H]- PRECURSORMZ: 480 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([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])OC(=O)c(c([H])2)c([H])c([H])c([H])c([H])2)1 INCHI: InChI=1S/C17H23NO11S2/c19-9-11-13(20)14(21)15(22)17(28-11)30-12(18-29-31(24,25)26)7-4-8-27-16(23)10-5-2-1-3-6-10/h1-3,5-6,11,13-15,17,19-22H,4,7-9H2,(H,24,25,26)/b18-12+ INCHIKEY: InChIKey=QCAWEPFNJXQPAN-UHFFFAOYSA-N COLLISIONENERGY: 35.0 FORMULA: C17H23NO11S2 RETENTIONTIME: 841.831 IONMODE: Negative Links: MassBank CE000404; PUBCHEM CID; Comment: PrecursorMz=480, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35.0eV Num Peaks: 2 96.96054 210 480.0652 999 NAME: Glucomalcomiin; LC-ESI-ITFT; MS2; HCD; CE 45.0 eV; [M-H]- PRECURSORMZ: 480 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([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])OC(=O)c(c([H])2)c([H])c([H])c([H])c([H])2)1 INCHI: InChI=1S/C17H23NO11S2/c19-9-11-13(20)14(21)15(22)17(28-11)30-12(18-29-31(24,25)26)7-4-8-27-16(23)10-5-2-1-3-6-10/h1-3,5-6,11,13-15,17,19-22H,4,7-9H2,(H,24,25,26)/b18-12+ INCHIKEY: InChIKey=QCAWEPFNJXQPAN-UHFFFAOYSA-N COLLISIONENERGY: 45.0 FORMULA: C17H23NO11S2 RETENTIONTIME: 823.74 IONMODE: Negative Links: MassBank CE000405; PUBCHEM CID; Comment: PrecursorMz=480, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45.0eV Num Peaks: 31 74.76419 11 74.99154 61 79.95798 41 84.04672 7 95.95274 147 96.91865 8 96.94626 10 96.96046 999 96.97503 7 97.00137 7 97.95942 8 116.018 16 121.0298 263 122.0332 14 179.9979 97 195.9747 519 196.978 11 200.9868 19 227.0225 9 241.0022 12 259.0136 52 274.9904 32 287.0067 10 290.9879 11 291.6028 10 299.0581 25 302.0351 9 358.0278 171 359.0292 17 480.0648 612 481.0684 124 NAME: Glucomalcomiin; LC-ESI-ITFT; MS2; HCD; CE 40.0 eV; [M-H]- PRECURSORMZ: 480 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([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])OC(=O)c(c([H])2)c([H])c([H])c([H])c([H])2)1 INCHI: InChI=1S/C17H23NO11S2/c19-9-11-13(20)14(21)15(22)17(28-11)30-12(18-29-31(24,25)26)7-4-8-27-16(23)10-5-2-1-3-6-10/h1-3,5-6,11,13-15,17,19-22H,4,7-9H2,(H,24,25,26)/b18-12+ INCHIKEY: InChIKey=QCAWEPFNJXQPAN-UHFFFAOYSA-N COLLISIONENERGY: 40.0 FORMULA: C17H23NO11S2 RETENTIONTIME: 843.077 IONMODE: Negative Links: MassBank CE000406; PUBCHEM CID; Comment: PrecursorMz=480, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=40.0eV Num Peaks: 3 96.9605 605 195.975 325 480.0649 999 NAME: Glucomalcomiin; LC-ESI-ITFT; MS2; HCD; CE 50.0 eV; [M-H]- PRECURSORMZ: 480 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([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])OC(=O)c(c([H])2)c([H])c([H])c([H])c([H])2)1 INCHI: InChI=1S/C17H23NO11S2/c19-9-11-13(20)14(21)15(22)17(28-11)30-12(18-29-31(24,25)26)7-4-8-27-16(23)10-5-2-1-3-6-10/h1-3,5-6,11,13-15,17,19-22H,4,7-9H2,(H,24,25,26)/b18-12+ INCHIKEY: InChIKey=QCAWEPFNJXQPAN-UHFFFAOYSA-N COLLISIONENERGY: 50.0 FORMULA: C17H23NO11S2 RETENTIONTIME: 824.081 IONMODE: Negative Links: MassBank CE000407; PUBCHEM CID; Comment: PrecursorMz=480, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=50.0eV Num Peaks: 32 74.76694 7 74.99151 63 79.95784 54 80.9656 9 84.04594 6 85.02967 8 95.95265 184 96.91886 6 96.94816 11 96.96035 999 96.97422 11 97.0025 7 98.95607 10 116.0177 21 121.0297 300 122.0331 19 179.9976 73 195.9745 412 196.9787 13 197.9703 10 200.9866 14 227.0229 8 241.0034 13 259.0133 50 274.9906 29 287.0063 8 290.9826 6 299.0682 13 358.0275 104 359.0306 11 480.0645 223 481.0672 51 NAME: Threonine; LC-ESI-ITFT; MS2; CE 15.0 eV; [M-H]- PRECURSORMZ: 118.05096 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(=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=NWUWYYSKZYIQAE-LBAUFKAWSA-N COLLISIONENERGY: 15.0 FORMULA: C4H9NO3 RETENTIONTIME: 539.805 IONMODE: Negative Links: MassBank CE000408; PUBCHEM CID; Comment: PrecursorMz=118.05096, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15.0eV Num Peaks: 4 74.02544 696 118.0483 18 118.0517 999 299.1541 19 NAME: Threonine; LC-ESI-ITFT; MS2; CE 90.0 eV; [M-H]- PRECURSORMZ: 118.05096 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(=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=NWUWYYSKZYIQAE-LBAUFKAWSA-N COLLISIONENERGY: 90.0 FORMULA: C4H9NO3 RETENTIONTIME: 632.177 IONMODE: Negative Links: MassBank CE000409; PUBCHEM CID; Comment: PrecursorMz=118.05096, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90.0eV Num Peaks: 3 72.0097 115 74.02544 999 118.0517 687 NAME: Threonine; LC-ESI-ITFT; MS2; CE 25.0 eV; [M-H]- PRECURSORMZ: 118.05096 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(=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=NWUWYYSKZYIQAE-LBAUFKAWSA-N COLLISIONENERGY: 25.0 FORMULA: C4H9NO3 RETENTIONTIME: 551.345 IONMODE: Negative Links: MassBank CE000410; PUBCHEM CID; Comment: PrecursorMz=118.05096, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=25.0eV Num Peaks: 4 74.02331 19 74.02544 664 118.0517 999 299.1722 23 NAME: Threonine; LC-ESI-ITFT; MS2; CE 75.0 eV; [M-H]- PRECURSORMZ: 118.05096 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(=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=NWUWYYSKZYIQAE-LBAUFKAWSA-N COLLISIONENERGY: 75.0 FORMULA: C4H9NO3 RETENTIONTIME: 616.397 IONMODE: Negative Links: MassBank CE000411; PUBCHEM CID; Comment: PrecursorMz=118.05096, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75.0eV Num Peaks: 5 72.00973 61 74.02541 677 118.0516 999 299.1593 58 299.164 56 NAME: Threonine; LC-ESI-ITFT; MS2; CE 20.0 eV; [M-H]- PRECURSORMZ: 118.05096 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(=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=NWUWYYSKZYIQAE-LBAUFKAWSA-N COLLISIONENERGY: 20.0 FORMULA: C4H9NO3 RETENTIONTIME: 544.945 IONMODE: Negative Links: MassBank CE000412; PUBCHEM CID; Comment: PrecursorMz=118.05096, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=20.0eV Num Peaks: 4 74.02544 626 118.0517 999 299.1522 16 299.1719 21 NAME: Threonine; LC-ESI-ITFT; MS2; CE 35.0 eV; [M-H]- PRECURSORMZ: 118.05096 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(=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=NWUWYYSKZYIQAE-LBAUFKAWSA-N COLLISIONENERGY: 35.0 FORMULA: C4H9NO3 RETENTIONTIME: 580.918 IONMODE: Negative Links: MassBank CE000413; PUBCHEM CID; Comment: PrecursorMz=118.05096, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35.0eV Num Peaks: 3 74.02551 153 118.0517 999 299.1626 30 NAME: Threonine; LC-ESI-ITFT; MS2; CE 95.0 eV; [M-H]- PRECURSORMZ: 118.05096 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(=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=NWUWYYSKZYIQAE-LBAUFKAWSA-N COLLISIONENERGY: 95.0 FORMULA: C4H9NO3 RETENTIONTIME: 638.757 IONMODE: Negative Links: MassBank CE000414; PUBCHEM CID; Comment: PrecursorMz=118.05096, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=95.0eV Num Peaks: 3 72.00979 63 74.02541 999 118.0516 481 NAME: Threonine; LC-ESI-ITFT; MS2; CE 9.0 eV; [M-H]- PRECURSORMZ: 118.05096 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(=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=NWUWYYSKZYIQAE-LBAUFKAWSA-N COLLISIONENERGY: 9.0 FORMULA: C4H9NO3 RETENTIONTIME: 1952.86 IONMODE: Negative Links: MassBank CE000415; PUBCHEM CID; Comment: PrecursorMz=118.05096, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=9.0eV Num Peaks: 2 118.0514 805 299.1873 999 NAME: Threonine; LC-ESI-ITFT; MS2; CE 40.0 eV; [M-H]- PRECURSORMZ: 118.05096 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(=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=NWUWYYSKZYIQAE-LBAUFKAWSA-N COLLISIONENERGY: 40.0 FORMULA: C4H9NO3 RETENTIONTIME: 584.867 IONMODE: Negative Links: MassBank CE000416; PUBCHEM CID; Comment: PrecursorMz=118.05096, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=40.0eV Num Peaks: 3 74.02542 178 118.0517 999 299.1474 20 NAME: Threonine; LC-ESI-ITFT; MS2; CE 50.0 eV; [M-H]- PRECURSORMZ: 118.05096 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(=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=NWUWYYSKZYIQAE-LBAUFKAWSA-N COLLISIONENERGY: 50.0 FORMULA: C4H9NO3 RETENTIONTIME: 590.117 IONMODE: Negative Links: MassBank CE000417; PUBCHEM CID; Comment: PrecursorMz=118.05096, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=50.0eV Num Peaks: 3 74.02541 219 118.0517 999 299.1626 29 NAME: Threonine; LC-ESI-ITFT; MS2; CE 65.0 eV; [M-H]- PRECURSORMZ: 118.05096 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(=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=NWUWYYSKZYIQAE-LBAUFKAWSA-N COLLISIONENERGY: 65.0 FORMULA: C4H9NO3 RETENTIONTIME: 608.517 IONMODE: Negative Links: MassBank CE000418; PUBCHEM CID; Comment: PrecursorMz=118.05096, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=65.0eV Num Peaks: 4 72.00968 33 74.02543 364 118.0516 999 299.1476 49 NAME: Threonine; LC-ESI-ITFT; MS2; CE 60.0 eV; [M-H]- PRECURSORMZ: 118.05096 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(=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=NWUWYYSKZYIQAE-LBAUFKAWSA-N COLLISIONENERGY: 60.0 FORMULA: C4H9NO3 RETENTIONTIME: 603.257 IONMODE: Negative Links: MassBank CE000419; PUBCHEM CID; Comment: PrecursorMz=118.05096, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60.0eV Num Peaks: 5 72.0098 36 74.0254 314 118.0517 999 299.151 29 299.1574 31 NAME: Threonine; LC-ESI-ITFT; MS2; CE 80.0 eV; [M-H]- PRECURSORMZ: 118.05096 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(=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=NWUWYYSKZYIQAE-LBAUFKAWSA-N COLLISIONENERGY: 80.0 FORMULA: C4H9NO3 RETENTIONTIME: 622.977 IONMODE: Negative Links: MassBank CE000420; PUBCHEM CID; Comment: PrecursorMz=118.05096, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=80.0eV Num Peaks: 3 74.02544 715 118.0516 999 299.1626 81 NAME: Threonine; LC-ESI-ITFT; MS2; CE 5.0 eV; [M-H]- PRECURSORMZ: 118.05096 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(=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=NWUWYYSKZYIQAE-LBAUFKAWSA-N COLLISIONENERGY: 5.0 FORMULA: C4H9NO3 RETENTIONTIME: 528.275 IONMODE: Negative Links: MassBank CE000421; PUBCHEM CID; Comment: PrecursorMz=118.05096, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=5.0eV Num Peaks: 14 74.02547 49 118.0406 5 118.0425 5 118.0444 6 118.0453 5 118.0465 8 118.0481 13 118.0517 999 118.0539 9 118.056 16 118.058 6 118.0589 4 118.06 7 299.1535 7 NAME: Threonine; LC-ESI-ITFT; MS2; CE 30.0 eV; [M-H]- PRECURSORMZ: 118.05096 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(=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=YFBPRJGDJKVWAH-UHFFFAOYSA-N COLLISIONENERGY: 30.0 FORMULA: C4H9NO3 RETENTIONTIME: 556.475 IONMODE: Negative Links: MassBank CE000422; PUBCHEM CID; Comment: PrecursorMz=118.05096, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30.0eV Num Peaks: 3 74.02542 999 118.0517 57 299.1512 35 NAME: Threonine; LC-ESI-ITFT; MS2; CE 55.0 eV; [M-H]- PRECURSORMZ: 118.05096 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(=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=YFBPRJGDJKVWAH-UHFFFAOYSA-N COLLISIONENERGY: 55.0 FORMULA: C4H9NO3 RETENTIONTIME: 595.368 IONMODE: Negative Links: MassBank CE000423; PUBCHEM CID; Comment: PrecursorMz=118.05096, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=55.0eV Num Peaks: 2 74.0254 237 118.0516 999 NAME: Threonine; LC-ESI-ITFT; MS2; CE 45.0 eV; [M-H]- PRECURSORMZ: 118.05096 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(=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=YFBPRJGDJKVWAH-UHFFFAOYSA-N COLLISIONENERGY: 45.0 FORMULA: C4H9NO3 RETENTIONTIME: 586.177 IONMODE: Negative Links: MassBank CE000424; PUBCHEM CID; Comment: PrecursorMz=118.05096, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45.0eV Num Peaks: 3 74.02544 166 118.0517 999 299.1646 35 NAME: Threonine; LC-ESI-ITFT; MS2; CE 85.0 eV; [M-H]- PRECURSORMZ: 118.05096 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(=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=YFBPRJGDJKVWAH-UHFFFAOYSA-N COLLISIONENERGY: 85.0 FORMULA: C4H9NO3 RETENTIONTIME: 629.547 IONMODE: Negative Links: MassBank CE000425; PUBCHEM CID; Comment: PrecursorMz=118.05096, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=85.0eV Num Peaks: 4 72.00974 96 74.02542 999 118.0517 856 299.1582 115 NAME: Threonine; LC-ESI-ITFT; MS2; CE 70.0 eV; [M-H]- PRECURSORMZ: 118.05096 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(=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=YFBPRJGDJKVWAH-UHFFFAOYSA-N COLLISIONENERGY: 70.0 FORMULA: C4H9NO3 RETENTIONTIME: 612.467 IONMODE: Negative Links: MassBank CE000426; PUBCHEM CID; Comment: PrecursorMz=118.05096, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=70.0eV Num Peaks: 3 72.00977 47 74.02543 545 118.0517 999 NAME: Threonine; LC-ESI-ITFT; MS2; CE 10.0 eV; [M-H]- PRECURSORMZ: 118.05096 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(=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=YFBPRJGDJKVWAH-UHFFFAOYSA-N COLLISIONENERGY: 10.0 FORMULA: C4H9NO3 RETENTIONTIME: 535.965 IONMODE: Negative Links: MassBank CE000427; PUBCHEM CID; Comment: PrecursorMz=118.05096, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=10.0eV Num Peaks: 14 74.02542 55 118.0396 4 118.0425 4 118.0434 6 118.0445 4 118.0455 6 118.0464 11 118.0481 12 118.0517 999 118.056 11 118.057 6 118.0579 7 118.0589 5 299.1639 7 NAME: Aspartate; LC-ESI-ITFT; MS2; CE 15.0 eV; [M-H]- PRECURSORMZ: 132.03023 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)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=YFBPRJGDJKVWAH-UHFFFAOYSA-N COLLISIONENERGY: 15.0 FORMULA: C4H7NO4 RETENTIONTIME: 27.7902 IONMODE: Negative Links: MassBank CE000453; PUBCHEM CID; Comment: PrecursorMz=132.03023, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15.0eV Num Peaks: 5 88.041 341 114.0203 68 115.0043 286 132.0283 29 132.0309 999 NAME: Aspartate; LC-ESI-ITFT; MS2; CE 90.0 eV; [M-H]- PRECURSORMZ: 132.03023 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)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=YFBPRJGDJKVWAH-UHFFFAOYSA-N COLLISIONENERGY: 90.0 FORMULA: C4H7NO4 RETENTIONTIME: 143.202 IONMODE: Negative Links: MassBank CE000454; PUBCHEM CID; Comment: PrecursorMz=132.03023, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90.0eV Num Peaks: 5 71.01444 63 88.04094 999 115.0042 86 132.0308 494 299.1779 68 NAME: Aspartate; LC-ESI-ITFT; MS2; CE 25.0 eV; [M-H]- PRECURSORMZ: 132.03023 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)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=YFBPRJGDJKVWAH-UHFFFAOYSA-N COLLISIONENERGY: 25.0 FORMULA: C4H7NO4 RETENTIONTIME: 34.1909 IONMODE: Negative Links: MassBank CE000455; PUBCHEM CID; Comment: PrecursorMz=132.03023, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=25.0eV Num Peaks: 6 88.04097 488 114.0202 64 115.0042 337 132.0258 17 132.0309 999 299.1708 22 NAME: Aspartate; LC-ESI-ITFT; MS2; CE 75.0 eV; [M-H]- PRECURSORMZ: 132.03023 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)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=YFBPRJGDJKVWAH-UHFFFAOYSA-N COLLISIONENERGY: 75.0 FORMULA: C4H7NO4 RETENTIONTIME: 128.752 IONMODE: Negative Links: MassBank CE000456; PUBCHEM CID; Comment: PrecursorMz=132.03023, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75.0eV Num Peaks: 5 71.01458 55 88.04095 902 115.0042 102 132.0309 999 299.1662 59 NAME: Aspartate; LC-ESI-ITFT; MS2; CE 20.0 eV; [M-H]- PRECURSORMZ: 132.03023 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)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=YFBPRJGDJKVWAH-UHFFFAOYSA-N COLLISIONENERGY: 20.0 FORMULA: C4H7NO4 RETENTIONTIME: 30.3508 IONMODE: Negative Links: MassBank CE000457; PUBCHEM CID; Comment: PrecursorMz=132.03023, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=20.0eV Num Peaks: 6 88.04101 342 114.0203 65 115.0043 307 132.0309 999 132.0352 15 299.1494 20 NAME: Aspartate; LC-ESI-ITFT; MS2; CE 35.0 eV; [M-H]- PRECURSORMZ: 132.03023 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)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=YFBPRJGDJKVWAH-UHFFFAOYSA-N COLLISIONENERGY: 35.0 FORMULA: C4H7NO4 RETENTIONTIME: 70.1161 IONMODE: Negative Links: MassBank CE000458; PUBCHEM CID; Comment: PrecursorMz=132.03023, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35.0eV Num Peaks: 7 71.01445 31 88.04094 999 114.0202 162 115.0042 702 132.0308 134 299.1552 32 299.1666 28 NAME: Aspartate; LC-ESI-ITFT; MS2; CE 40.0 eV; [M-H]- PRECURSORMZ: 132.03023 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)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=YFBPRJGDJKVWAH-UHFFFAOYSA-N COLLISIONENERGY: 40.0 FORMULA: C4H7NO4 RETENTIONTIME: 661.611 IONMODE: Negative Links: MassBank CE000459; PUBCHEM CID; Comment: PrecursorMz=132.03023, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=40.0eV Num Peaks: 5 71.01441 36 88.04095 999 114.0202 149 115.0042 732 299.1882 40 NAME: Aspartate; LC-ESI-ITFT; MS2; CE 50.0 eV; [M-H]- PRECURSORMZ: 132.03023 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)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=YFBPRJGDJKVWAH-UHFFFAOYSA-N COLLISIONENERGY: 50.0 FORMULA: C4H7NO4 RETENTIONTIME: 103.793 IONMODE: Negative Links: MassBank CE000460; PUBCHEM CID; Comment: PrecursorMz=132.03023, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=50.0eV Num Peaks: 5 88.04097 200 115.0042 40 132.0309 999 299.1707 26 299.1826 25 NAME: Aspartate; LC-ESI-ITFT; MS2; CE 65.0 eV; [M-H]- PRECURSORMZ: 132.03023 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)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=WYEMLYFITZORAB-UHFFFAOYSA-N COLLISIONENERGY: 65.0 FORMULA: C4H7NO4 RETENTIONTIME: 120.892 IONMODE: Negative Links: MassBank CE000461; PUBCHEM CID; Comment: PrecursorMz=132.03023, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=65.0eV Num Peaks: 4 88.04095 354 115.0042 62 132.0309 999 299.1779 38 NAME: Aspartate; LC-ESI-ITFT; MS2; CE 60.0 eV; [M-H]- PRECURSORMZ: 132.03023 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)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=WYEMLYFITZORAB-UHFFFAOYSA-N COLLISIONENERGY: 60.0 FORMULA: C4H7NO4 RETENTIONTIME: 111.672 IONMODE: Negative Links: MassBank CE000462; PUBCHEM CID; Comment: PrecursorMz=132.03023, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60.0eV Num Peaks: 4 88.04094 375 115.0042 58 132.0309 999 299.1809 28 NAME: Aspartate; LC-ESI-ITFT; MS2; CE 80.0 eV; [M-H]- PRECURSORMZ: 132.03023 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)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=WYEMLYFITZORAB-UHFFFAOYSA-N COLLISIONENERGY: 80.0 FORMULA: C4H7NO4 RETENTIONTIME: 131.383 IONMODE: Negative Links: MassBank CE000463; PUBCHEM CID; Comment: PrecursorMz=132.03023, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=80.0eV Num Peaks: 5 71.01442 73 88.04092 999 115.0043 93 132.0308 859 299.1703 67 NAME: Aspartate; LC-ESI-ITFT; MS2; CE 5.0 eV; [M-H]- PRECURSORMZ: 132.03023 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)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=WYEMLYFITZORAB-UHFFFAOYSA-N COLLISIONENERGY: 5.0 FORMULA: C4H7NO4 RETENTIONTIME: 13.7011 IONMODE: Negative Links: MassBank CE000464; PUBCHEM CID; Comment: PrecursorMz=132.03023, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=5.0eV Num Peaks: 14 88.04091 23 115.0042 21 132.02 5 132.0234 10 132.0246 5 132.027 11 132.028 16 132.0308 999 132.0337 15 132.036 8 132.0373 7 132.0394 5 132.0406 5 299.1649 10 NAME: Aspartate; LC-ESI-ITFT; MS2; CE 30.0 eV; [M-H]- PRECURSORMZ: 132.03023 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)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=WYEMLYFITZORAB-UHFFFAOYSA-N COLLISIONENERGY: 30.0 FORMULA: C4H7NO4 RETENTIONTIME: 68.7802 IONMODE: Negative Links: MassBank CE000465; PUBCHEM CID; Comment: PrecursorMz=132.03023, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30.0eV Num Peaks: 7 71.0145 39 88.04096 999 114.0202 169 115.0042 756 132.0309 136 299.1494 27 299.1719 28 NAME: Aspartate; LC-ESI-ITFT; MS2; CE 55.0 eV; [M-H]- PRECURSORMZ: 132.03023 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)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=WYEMLYFITZORAB-UHFFFAOYSA-N COLLISIONENERGY: 55.0 FORMULA: C4H7NO4 RETENTIONTIME: 107.742 IONMODE: Negative Links: MassBank CE000466; PUBCHEM CID; Comment: PrecursorMz=132.03023, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=55.0eV Num Peaks: 3 88.04098 300 115.0043 51 132.0309 999 NAME: Aspartate; LC-ESI-ITFT; MS2; CE 45.0 eV; [M-H]- PRECURSORMZ: 132.03023 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)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=WYEMLYFITZORAB-UHFFFAOYSA-N COLLISIONENERGY: 45.0 FORMULA: C4H7NO4 RETENTIONTIME: 98.5426 IONMODE: Negative Links: MassBank CE000467; PUBCHEM CID; Comment: PrecursorMz=132.03023, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45.0eV Num Peaks: 5 88.04093 160 115.0042 40 132.0309 999 299.1648 25 299.1711 21 NAME: Aspartate; LC-ESI-ITFT; MS2; CE 85.0 eV; [M-H]- PRECURSORMZ: 132.03023 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)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=WYEMLYFITZORAB-UHFFFAOYSA-N COLLISIONENERGY: 85.0 FORMULA: C4H7NO4 RETENTIONTIME: 137.952 IONMODE: Negative Links: MassBank CE000468; PUBCHEM CID; Comment: PrecursorMz=132.03023, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=85.0eV Num Peaks: 4 71.01446 61 88.04098 999 115.0043 103 132.0309 611 NAME: Aspartate; LC-ESI-ITFT; MS2; CE 70.0 eV; [M-H]- PRECURSORMZ: 132.03023 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)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=WYEMLYFITZORAB-UHFFFAOYSA-N COLLISIONENERGY: 70.0 FORMULA: C4H7NO4 RETENTIONTIME: 123.512 IONMODE: Negative Links: MassBank CE000469; PUBCHEM CID; Comment: PrecursorMz=132.03023, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=70.0eV Num Peaks: 5 71.01441 52 88.04096 603 115.0043 75 132.0309 999 299.1801 57 NAME: Aspartate; LC-ESI-ITFT; MS2; CE 10.0 eV; [M-H]- PRECURSORMZ: 132.03023 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)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=WYEMLYFITZORAB-UHFFFAOYSA-N COLLISIONENERGY: 10.0 FORMULA: C4H7NO4 RETENTIONTIME: 22.6701 IONMODE: Negative Links: MassBank CE000470; PUBCHEM CID; Comment: PrecursorMz=132.03023, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=10.0eV Num Peaks: 15 88.041 25 114.0203 6 115.0042 19 132.0188 5 132.0211 7 132.0224 4 132.0235 6 132.0247 9 132.0267 14 132.0308 999 132.0346 7 132.0359 16 132.0371 7 132.0417 6 299.1671 7 NAME: Glucoerucin; LC-ESI-ITFT; MS2; HCD; CE 65.0 eV; [M-H]- PRECURSORMZ: 420 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/t7-,9-,10+,11-,12+/m1/s1 INCHIKEY: InChIKey=WYEMLYFITZORAB-UHFFFAOYSA-N COLLISIONENERGY: 65.0 FORMULA: C12H23NO9S3 RETENTIONTIME: 512.796 IONMODE: Negative Links: MassBank CE000472; PUBCHEM CID; Comment: PrecursorMz=420, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=65.0eV Num Peaks: 31 71.01435 5 74.99141 172 79.95769 68 80.96561 8 85.0299 12 95.95258 379 96.91858 7 96.9464 11 96.95164 9 96.96021 999 96.96757 11 96.97264 9 97.00206 7 97.94798 6 97.95944 6 98.95601 12 101.0245 7 127.9245 7 128.9328 5 145.0512 5 178.0366 42 195.0329 7 196.9942 6 224.0055 8 226.9874 16 227.0225 5 259.0127 44 274.99 36 299.08 8 420.0461 111 421.0494 19 NAME: Glucoerucin; LC-ESI-ITFT; MS2; HCD; CE 90.0 eV; [M-H]- PRECURSORMZ: 420 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/t7-,9-,10+,11-,12+/m1/s1 INCHIKEY: InChIKey=WYEMLYFITZORAB-UHFFFAOYSA-N COLLISIONENERGY: 90.0 FORMULA: C12H23NO9S3 RETENTIONTIME: 518.666 IONMODE: Negative Links: MassBank CE000473; PUBCHEM CID; Comment: PrecursorMz=420, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90.0eV Num Peaks: 8 74.99149 343 79.95783 105 95.95266 743 96.9604 999 138.9703 21 178.0366 35 259.0135 35 299.0713 37 NAME: Glucoerucin; LC-ESI-ITFT; MS2; HCD; CE 60.0 eV; [M-H]- PRECURSORMZ: 420 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/t7-,9-,10+,11-,12+/m1/s1 INCHIKEY: InChIKey=WYEMLYFITZORAB-UHFFFAOYSA-N COLLISIONENERGY: 60.0 FORMULA: C12H23NO9S3 RETENTIONTIME: 511.553 IONMODE: Negative Links: MassBank CE000474; PUBCHEM CID; Comment: PrecursorMz=420, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60.0eV Num Peaks: 21 74.99163 66 79.95795 44 85.02994 8 95.95267 274 96.91877 9 96.94636 11 96.96036 999 96.97263 8 127.9247 8 128.9327 10 178.037 47 195.0339 8 224.0081 8 226.9882 17 227.0243 8 259.0134 49 274.9909 44 299.0663 12 340.0905 9 420.0468 266 421.0495 40 NAME: Glucoerucin; LC-ESI-ITFT; MS2; HCD; CE 80.0 eV; [M-H]- PRECURSORMZ: 420 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/t7-,9-,10+,11-,12+/m1/s1 INCHIKEY: InChIKey=WYEMLYFITZORAB-UHFFFAOYSA-N COLLISIONENERGY: 80.0 FORMULA: C12H23NO9S3 RETENTIONTIME: 516.181 IONMODE: Negative Links: MassBank CE000475; PUBCHEM CID; Comment: PrecursorMz=420, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=80.0eV Num Peaks: 18 74.99156 256 79.9579 96 80.96574 14 85.03002 11 95.95275 618 96.94647 11 96.96043 999 96.97393 9 101.0245 12 127.9247 10 128.9333 8 138.9713 11 178.037 44 226.9882 14 259.0135 40 274.9909 29 299.0749 12 420.047 13 NAME: Glucoerucin; LC-ESI-ITFT; MS2; HCD; CE 75.0 eV; [M-H]- PRECURSORMZ: 420 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/t7-,9-,10+,11-,12+/m1/s1 INCHIKEY: InChIKey=NUPJIGQFXCQJBK-UHFFFAOYNA-N COLLISIONENERGY: 75.0 FORMULA: C12H23NO9S3 RETENTIONTIME: 515.055 IONMODE: Negative Links: MassBank CE000476; PUBCHEM CID; Comment: PrecursorMz=420, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75.0eV Num Peaks: 18 74.76754 9 74.99167 85 79.95805 44 85.03015 9 95.95267 425 96.94607 8 96.96029 999 96.97456 10 101.0248 10 127.9248 13 138.9712 12 178.0368 65 226.9871 16 259.013 54 274.9906 41 291.5975 8 299.0706 14 420.0475 35 NAME: Glucoerucin; LC-ESI-ITFT; MS2; HCD; CE 55.0 eV; [M-H]- PRECURSORMZ: 420 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/t7-,9-,10+,11-,12+/m1/s1 INCHIKEY: InChIKey=NUPJIGQFXCQJBK-UHFFFAOYNA-N COLLISIONENERGY: 55.0 FORMULA: C12H23NO9S3 RETENTIONTIME: 510.306 IONMODE: Negative Links: MassBank CE000477; PUBCHEM CID; Comment: PrecursorMz=420, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=55.0eV Num Peaks: 14 74.99158 123 79.9579 47 95.95273 253 96.94666 13 96.96046 999 96.97432 13 178.0369 43 224.0058 15 259.0135 48 274.9906 39 291.5976 12 299.0862 20 420.047 546 421.0498 41 NAME: Glucoerucin; LC-ESI-ITFT; MS2; HCD; CE 85.0 eV; [M-H]- PRECURSORMZ: 420 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/t7-,9-,10+,11-,12+/m1/s1 INCHIKEY: InChIKey=NUPJIGQFXCQJBK-UHFFFAOYNA-N COLLISIONENERGY: 85.0 FORMULA: C12H23NO9S3 RETENTIONTIME: 517.419 IONMODE: Negative Links: MassBank CE000478; PUBCHEM CID; Comment: PrecursorMz=420, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=85.0eV Num Peaks: 11 71.01434 12 74.99146 325 79.95786 97 80.96555 14 95.9526 687 96.96032 999 138.971 18 178.0369 41 259.0132 37 274.9902 23 299.0777 17 NAME: Glucoerucin; LC-ESI-ITFT; MS2; HCD; CE 70.0 eV; [M-H]- PRECURSORMZ: 420 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/t7-,9-,10+,11-,12+/m1/s1 INCHIKEY: InChIKey=NUPJIGQFXCQJBK-UHFFFAOYNA-N COLLISIONENERGY: 70.0 FORMULA: C12H23NO9S3 RETENTIONTIME: 514.043 IONMODE: Negative Links: MassBank CE000479; PUBCHEM CID; Comment: PrecursorMz=420, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=70.0eV Num Peaks: 27 71.01438 5 74.99156 206 79.95787 73 80.96555 8 85.03012 11 95.95275 457 96.91892 7 96.94645 12 96.96042 999 96.97401 8 97.00201 7 97.95988 7 98.95607 7 101.0249 9 127.9248 8 128.9327 5 138.9711 5 178.0371 48 195.0328 5 224.0064 6 226.9881 15 259.0134 44 274.9905 36 291.6052 4 299.0791 11 420.0471 59 421.0484 8 NAME: Glucoerucin; LC-ESI-ITFT; MS2; HCD; CE 15.0 eV; [M-H]- PRECURSORMZ: 420 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/t7-,9-,10+,11-,12+/m1/s1 INCHIKEY: InChIKey=NUPJIGQFXCQJBK-UHFFFAOYNA-N COLLISIONENERGY: 15.0 FORMULA: C12H23NO9S3 RETENTIONTIME: 510.226 IONMODE: Negative Links: MassBank CE000480; PUBCHEM CID; Comment: PrecursorMz=420, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15.0eV Num Peaks: 2 299.0725 427 420.0467 999 NAME: Glucoerucin; LC-ESI-ITFT; MS2; HCD; CE 25.0 eV; [M-H]- PRECURSORMZ: 420 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/t7-,9-,10+,11-,12+/m1/s1 INCHIKEY: InChIKey=NUPJIGQFXCQJBK-UHFFFAOYNA-N COLLISIONENERGY: 25.0 FORMULA: C12H23NO9S3 RETENTIONTIME: 512.716 IONMODE: Negative Links: MassBank CE000481; PUBCHEM CID; Comment: PrecursorMz=420, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=25.0eV Num Peaks: 4 291.5928 8 299.0724 14 420.0468 999 421.0499 39 NAME: Glucoerucin; LC-ESI-ITFT; MS2; HCD; CE 5.0 eV; [M-H]- PRECURSORMZ: 420 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/t7-,9-,10+,11-,12+/m1/s1 INCHIKEY: InChIKey=NUPJIGQFXCQJBK-UHFFFAOYNA-N COLLISIONENERGY: 5.0 FORMULA: C12H23NO9S3 RETENTIONTIME: 482.837 IONMODE: Negative Links: MassBank CE000482; PUBCHEM CID; Comment: PrecursorMz=420, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=5.0eV Num Peaks: 1 299.0884 999 NAME: Glucoerucin; LC-ESI-ITFT; MS2; HCD; CE 35.0 eV; [M-H]- PRECURSORMZ: 420 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/t7-,9-,10+,11-,12+/m1/s1 INCHIKEY: InChIKey=NUPJIGQFXCQJBK-UHFFFAOYNA-N COLLISIONENERGY: 35.0 FORMULA: C12H23NO9S3 RETENTIONTIME: 515.207 IONMODE: Negative Links: MassBank CE000483; PUBCHEM CID; Comment: PrecursorMz=420, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35.0eV Num Peaks: 11 74.99149 7 95.95261 7 96.96047 97 259.0126 5 299.0725 7 419.6698 5 419.9202 7 420.047 999 420.1524 5 421.0494 176 422.0432 38 NAME: Glucoerucin; LC-ESI-ITFT; MS2; HCD; CE 20.0 eV; [M-H]- PRECURSORMZ: 420 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/t7-,9-,10+,11-,12+/m1/s1 INCHIKEY: InChIKey=NUPJIGQFXCQJBK-UHFFFAOYNA-N COLLISIONENERGY: 20.0 FORMULA: C12H23NO9S3 RETENTIONTIME: 511.471 IONMODE: Negative Links: MassBank CE000484; PUBCHEM CID; Comment: PrecursorMz=420, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=20.0eV Num Peaks: 2 299.065 48 420.0468 999 NAME: Glucoerucin; LC-ESI-ITFT; MS2; HCD; CE 30.0 eV; [M-H]- PRECURSORMZ: 420 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/t7-,9-,10+,11-,12+/m1/s1 INCHIKEY: InChIKey=NUPJIGQFXCQJBK-UHFFFAOYNA-N COLLISIONENERGY: 30.0 FORMULA: C12H23NO9S3 RETENTIONTIME: 513.96 IONMODE: Negative Links: MassBank CE000485; PUBCHEM CID; Comment: PrecursorMz=420, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30.0eV Num Peaks: 7 96.96035 25 299.0707 8 419.9236 5 420.0465 999 420.1708 6 421.0492 157 422.0419 12 NAME: Glucoerucin; LC-ESI-ITFT; MS2; HCD; CE 45.0 eV; [M-H]- PRECURSORMZ: 420 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/t7-,9-,10+,11-,12+/m1/s1 INCHIKEY: InChIKey=NUPJIGQFXCQJBK-UHFFFAOYNA-N COLLISIONENERGY: 45.0 FORMULA: C12H23NO9S3 RETENTIONTIME: 517.644 IONMODE: Negative Links: MassBank CE000486; PUBCHEM CID; Comment: PrecursorMz=420, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45.0eV Num Peaks: 19 74.99158 44 79.95788 19 85.02989 6 95.95275 81 96.91873 5 96.94649 6 96.96046 571 98.95633 6 178.037 15 195.0325 6 226.9874 7 227.0239 11 259.0138 26 274.9903 16 299.0658 8 419.9229 6 420.047 999 421.0497 159 422.0434 34 NAME: Glucoerucin; LC-ESI-ITFT; MS2; HCD; CE 40.0 eV; [M-H]- PRECURSORMZ: 420 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/t7-,9-,10+,11-,12+/m1/s1 INCHIKEY: InChIKey=NUPJIGQFXCQJBK-UHFFFAOYNA-N COLLISIONENERGY: 40.0 FORMULA: C12H23NO9S3 RETENTIONTIME: 516.45 IONMODE: Negative Links: MassBank CE000487; PUBCHEM CID; Comment: PrecursorMz=420, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=40.0eV Num Peaks: 17 74.99143 21 79.95789 7 95.95248 27 96.96026 255 178.0367 6 227.0238 4 259.0131 11 274.9901 7 291.6312 4 299.0592 7 419.6696 4 419.9221 6 419.9642 5 420.0462 999 420.1534 5 421.0488 171 422.0419 39 NAME: Glucoerucin; LC-ESI-ITFT; MS2; HCD; CE 50.0 eV; [M-H]- PRECURSORMZ: 420 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/t7-,9-,10+,11-,12+/m1/s1 INCHIKEY: InChIKey=NUPJIGQFXCQJBK-UHFFFAOYNA-N COLLISIONENERGY: 50.0 FORMULA: C12H23NO9S3 RETENTIONTIME: 518.836 IONMODE: Negative Links: MassBank CE000488; PUBCHEM CID; Comment: PrecursorMz=420, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=50.0eV Num Peaks: 23 74.99154 106 79.95789 43 80.96536 9 85.02999 10 95.9527 191 96.91891 9 96.94772 10 96.96041 999 96.97449 12 97.00219 9 145.0505 7 178.037 33 195.0341 9 226.9881 14 227.0231 15 242.0174 9 259.0133 44 274.9902 40 299.066 11 340.091 8 420.0469 846 421.0496 130 422.0416 14 NAME: Glucoerucin; LC-ESI-ITFT; MS2; HCD; CE 10.0 eV; [M-H]- PRECURSORMZ: 420 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 INCHI: InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/t7-,9-,10+,11-,12+/m1/s1 INCHIKEY: InChIKey=NUPJIGQFXCQJBK-UHFFFAOYNA-N COLLISIONENERGY: 10.0 FORMULA: C12H23NO9S3 RETENTIONTIME: 421.831 IONMODE: Negative Links: MassBank CE000489; PUBCHEM CID; Comment: PrecursorMz=420, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=10.0eV Num Peaks: 2 291.6255 620 299.0886 999 NAME: 3-Hydroxypropyl-Glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 65.0 eV; [M-H]- PRECURSORMZ: 376 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])([H])C([H])([H])C(=NOS(O)(=O)=O)SC([H])(O1)C([H])(O)C([H])(O[H])C([H])(O[H])C([H])(CO)1 INCHI: InChI=1S/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(4-13)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/b11-6+ INCHIKEY: InChIKey=HJUFTIJOISQSKQ-UHFFFAOYSA-N COLLISIONENERGY: 65.0 FORMULA: C10H19NO10S2 RETENTIONTIME: 148.78 IONMODE: Negative Links: MassBank CE000505; PUBCHEM CID; Comment: PrecursorMz=376, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=65.0eV Num Peaks: 10 74.99162 313 79.95795 58 95.9528 369 96.96046 999 134.0285 50 179.9978 35 259.0138 45 274.9909 49 376.0391 322 377.0427 29 NAME: 3-Hydroxypropyl-Glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 90.0 eV; [M-H]- PRECURSORMZ: 376 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])([H])C([H])([H])C(=NOS(O)(=O)=O)SC([H])(O1)C([H])(O)C([H])(O[H])C([H])(O[H])C([H])(CO)1 INCHI: InChI=1S/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(4-13)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/b11-6+ INCHIKEY: InChIKey=HJUFTIJOISQSKQ-UHFFFAOYSA-N COLLISIONENERGY: 90.0 FORMULA: C10H19NO10S2 RETENTIONTIME: 147.241 IONMODE: Negative Links: MassBank CE000506; PUBCHEM CID; Comment: PrecursorMz=376, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90.0eV Num Peaks: 13 74.76715 15 74.99155 526 79.95793 85 80.96558 19 95.95272 779 96.96047 999 96.9744 14 101.0245 14 134.0286 67 179.9973 31 259.0127 29 274.9903 25 299.0692 24 NAME: 3-Hydroxypropyl-Glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 60.0 eV; [M-H]- PRECURSORMZ: 376 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])([H])C([H])([H])C(=NOS(O)(=O)=O)SC([H])(O1)C([H])(O)C([H])(O[H])C([H])(O[H])C([H])(CO)1 INCHI: InChI=1S/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(4-13)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/b11-6+ INCHIKEY: InChIKey=HJUFTIJOISQSKQ-UHFFFAOYSA-N COLLISIONENERGY: 60.0 FORMULA: C10H19NO10S2 RETENTIONTIME: 148.147 IONMODE: Negative Links: MassBank CE000507; PUBCHEM CID; Comment: PrecursorMz=376, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60.0eV Num Peaks: 11 74.99157 258 79.95787 53 95.95274 296 96.9604 999 134.0285 42 179.9977 35 195.0341 22 259.0137 48 274.9906 47 376.0388 553 377.0417 61 NAME: 3-Hydroxypropyl-Glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 80.0 eV; [M-H]- PRECURSORMZ: 376 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])([H])C([H])([H])C(=NOS(O)(=O)=O)SC([H])(O1)C([H])(O)C([H])(O[H])C([H])(O[H])C([H])(CO)1 INCHI: InChI=1S/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(4-13)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/b11-6+ INCHIKEY: InChIKey=HJUFTIJOISQSKQ-UHFFFAOYSA-N COLLISIONENERGY: 80.0 FORMULA: C10H19NO10S2 RETENTIONTIME: 146.351 IONMODE: Negative Links: MassBank CE000508; PUBCHEM CID; Comment: PrecursorMz=376, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=80.0eV Num Peaks: 16 71.0145 14 74.99157 515 79.95786 82 80.96574 17 85.03011 14 95.95272 638 96.94632 13 96.9604 999 101.0248 13 134.0286 58 179.9979 32 195.0332 11 259.0136 40 274.9909 39 299.0684 17 376.0392 51 NAME: 3-Hydroxypropyl-Glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 75.0 eV; [M-H]- PRECURSORMZ: 376 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])([H])C([H])([H])C(=NOS(O)(=O)=O)SC([H])(O1)C([H])(O)C([H])(O[H])C([H])(O[H])C([H])(CO)1 INCHI: InChI=1S/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(4-13)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/b11-6+ INCHIKEY: InChIKey=HJUFTIJOISQSKQ-UHFFFAOYSA-N COLLISIONENERGY: 75.0 FORMULA: C10H19NO10S2 RETENTIONTIME: 145.114 IONMODE: Negative Links: MassBank CE000509; PUBCHEM CID; Comment: PrecursorMz=376, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75.0eV Num Peaks: 6 74.99165 400 79.958 74 95.95285 538 96.96051 999 134.0286 55 376.0391 73 NAME: 3-Hydroxypropyl-Glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 55.0 eV; [M-H]- PRECURSORMZ: 376 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])([H])C([H])([H])C(=NOS(O)(=O)=O)SC([H])(O1)C([H])(O)C([H])(O[H])C([H])(O[H])C([H])(CO)1 INCHI: InChI=1S/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(4-13)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/b11-6+ INCHIKEY: InChIKey=HJUFTIJOISQSKQ-UHFFFAOYSA-N COLLISIONENERGY: 55.0 FORMULA: C10H19NO10S2 RETENTIONTIME: 147.607 IONMODE: Negative Links: MassBank CE000510; PUBCHEM CID; Comment: PrecursorMz=376, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=55.0eV Num Peaks: 12 74.99165 216 79.95798 43 95.95285 239 96.96053 999 134.0285 41 179.9979 34 195.0339 22 198.0082 16 259.0136 46 274.9908 42 376.0392 949 377.0422 111 NAME: 3-Hydroxypropyl-Glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 85.0 eV; [M-H]- PRECURSORMZ: 376 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])([H])C([H])([H])C(=NOS(O)(=O)=O)SC([H])(O1)C([H])(O)C([H])(O[H])C([H])(O[H])C([H])(CO)1 INCHI: InChI=1S/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(4-13)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/b11-6+ INCHIKEY: InChIKey=HJUFTIJOISQSKQ-UHFFFAOYSA-N COLLISIONENERGY: 85.0 FORMULA: C10H19NO10S2 RETENTIONTIME: 146.718 IONMODE: Negative Links: MassBank CE000511; PUBCHEM CID; Comment: PrecursorMz=376, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=85.0eV Num Peaks: 14 71.01447 15 74.99158 568 79.95789 94 80.96578 23 85.02985 12 95.95277 693 96.94643 12 96.96039 999 101.0247 13 134.0285 60 179.998 26 259.0138 34 274.9906 28 376.0381 20 NAME: 3-Hydroxypropyl-Glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 70.0 eV; [M-H]- PRECURSORMZ: 376 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])([H])C([H])([H])C(=NOS(O)(=O)=O)SC([H])(O1)C([H])(O)C([H])(O[H])C([H])(O[H])C([H])(CO)1 INCHI: InChI=1S/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(4-13)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/b11-6+ INCHIKEY: InChIKey=HJUFTIJOISQSKQ-UHFFFAOYSA-N COLLISIONENERGY: 70.0 FORMULA: C10H19NO10S2 RETENTIONTIME: 149.568 IONMODE: Negative Links: MassBank CE000512; PUBCHEM CID; Comment: PrecursorMz=376, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=70.0eV Num Peaks: 7 74.99162 371 79.95793 66 95.95281 465 96.96049 999 134.0285 56 274.9906 46 376.039 172 NAME: 3-Hydroxypropyl-Glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 15.0 eV; [M-H]- PRECURSORMZ: 376 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])([H])C([H])([H])C(=NOS(O)(=O)=O)SC([H])(O1)C([H])(O)C([H])(O[H])C([H])(O[H])C([H])(CO)1 INCHI: InChI=1S/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(4-13)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/b11-6+ INCHIKEY: InChIKey=HJUFTIJOISQSKQ-UHFFFAOYSA-N COLLISIONENERGY: 15.0 FORMULA: C10H19NO10S2 RETENTIONTIME: 148.559 IONMODE: Negative Links: MassBank CE000513; PUBCHEM CID; Comment: PrecursorMz=376, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15.0eV Num Peaks: 2 376.0389 999 377.0416 114 NAME: 3-Hydroxypropyl-Glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 25.0 eV; [M-H]- PRECURSORMZ: 376 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])([H])C([H])([H])C(=NOS(O)(=O)=O)SC([H])(O1)C([H])(O)C([H])(O[H])C([H])(O[H])C([H])(CO)1 INCHI: InChI=1S/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(4-13)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/b11-6+ INCHIKEY: InChIKey=HJUFTIJOISQSKQ-UHFFFAOYSA-N COLLISIONENERGY: 25.0 FORMULA: C10H19NO10S2 RETENTIONTIME: 150.481 IONMODE: Negative Links: MassBank CE000514; PUBCHEM CID; Comment: PrecursorMz=376, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=25.0eV Num Peaks: 2 376.0387 999 377.0413 73 NAME: 3-Hydroxypropyl-Glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 5.0 eV; [M-H]- PRECURSORMZ: 376 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])([H])C([H])([H])C(=NOS(O)(=O)=O)SC([H])(O1)C([H])(O)C([H])(O[H])C([H])(O[H])C([H])(CO)1 INCHI: InChI=1S/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(4-13)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/b11-6+ INCHIKEY: InChIKey=HJUFTIJOISQSKQ-UHFFFAOYSA-N COLLISIONENERGY: 5.0 FORMULA: C10H19NO10S2 RETENTIONTIME: 147.4 IONMODE: Negative Links: MassBank CE000515; PUBCHEM CID; Comment: PrecursorMz=376, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=5.0eV Num Peaks: 3 376.0388 999 377.0414 123 378.0335 8 NAME: 3-Hydroxypropyl-Glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 35.0 eV; [M-H]- PRECURSORMZ: 376 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])([H])C([H])([H])C(=NOS(O)(=O)=O)SC([H])(O1)C([H])(O)C([H])(O[H])C([H])(O[H])C([H])(CO)1 INCHI: InChI=1S/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(4-13)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/b11-6+ INCHIKEY: InChIKey=HJUFTIJOISQSKQ-UHFFFAOYSA-N COLLISIONENERGY: 35.0 FORMULA: C10H19NO10S2 RETENTIONTIME: 145.119 IONMODE: Negative Links: MassBank CE000516; PUBCHEM CID; Comment: PrecursorMz=376, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35.0eV Num Peaks: 4 96.96063 34 376.0387 999 377.0411 148 378.0344 45 NAME: 3-Hydroxypropyl-Glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 20.0 eV; [M-H]- PRECURSORMZ: 376 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])([H])C([H])([H])C(=NOS(O)(=O)=O)SC([H])(O1)C([H])(O)C([H])(O[H])C([H])(O[H])C([H])(CO)1 INCHI: InChI=1S/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(4-13)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/b11-6+ INCHIKEY: InChIKey=HJUFTIJOISQSKQ-UHFFFAOYSA-N COLLISIONENERGY: 20.0 FORMULA: C10H19NO10S2 RETENTIONTIME: 149.371 IONMODE: Negative Links: MassBank CE000517; PUBCHEM CID; Comment: PrecursorMz=376, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=20.0eV Num Peaks: 2 376.0387 999 377.0412 106 NAME: 3-Hydroxypropyl-Glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 30.0 eV; [M-H]- PRECURSORMZ: 376 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])([H])C([H])([H])C(=NOS(O)(=O)=O)SC([H])(O1)C([H])(O)C([H])(O[H])C([H])(O[H])C([H])(CO)1 INCHI: InChI=1S/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(4-13)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/b11-6+ INCHIKEY: InChIKey=HJUFTIJOISQSKQ-UHFFFAOYSA-N COLLISIONENERGY: 30.0 FORMULA: C10H19NO10S2 RETENTIONTIME: 151.725 IONMODE: Negative Links: MassBank CE000518; PUBCHEM CID; Comment: PrecursorMz=376, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30.0eV Num Peaks: 1 376.0384 999 NAME: 3-Hydroxypropyl-Glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 45.0 eV; [M-H]- PRECURSORMZ: 376 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])([H])C([H])([H])C(=NOS(O)(=O)=O)SC([H])(O1)C([H])(O)C([H])(O[H])C([H])(O[H])C([H])(CO)1 INCHI: InChI=1S/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(4-13)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/b11-6+ INCHIKEY: InChIKey=NWWZPOKUUAIXIW-DHZHZOJOSA-N COLLISIONENERGY: 45.0 FORMULA: C10H19NO10S2 RETENTIONTIME: 146.699 IONMODE: Negative Links: MassBank CE000519; PUBCHEM CID; Comment: PrecursorMz=376, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45.0eV Num Peaks: 15 74.76756 4 74.99162 35 79.958 6 95.95262 32 96.96046 228 134.0286 8 179.9964 7 227.0237 5 259.0138 14 274.9911 10 299.0717 10 375.9305 6 376.0389 999 376.1465 5 377.0421 43 NAME: 3-Hydroxypropyl-Glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 40.0 eV; [M-H]- PRECURSORMZ: 376 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])([H])C([H])([H])C(=NOS(O)(=O)=O)SC([H])(O1)C([H])(O)C([H])(O[H])C([H])(O[H])C([H])(CO)1 INCHI: InChI=1S/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(4-13)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/b11-6+ INCHIKEY: InChIKey=NWWZPOKUUAIXIW-DHZHZOJOSA-N COLLISIONENERGY: 40.0 FORMULA: C10H19NO10S2 RETENTIONTIME: 146.345 IONMODE: Negative Links: MassBank CE000520; PUBCHEM CID; Comment: PrecursorMz=376, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=40.0eV Num Peaks: 13 74.76972 5 74.99154 13 95.95281 11 96.96048 107 259.0131 6 274.9889 4 299.08 8 375.7196 5 375.9435 4 376.0389 999 376.1046 4 376.1444 5 377.0414 40 NAME: 3-Hydroxypropyl-Glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 50.0 eV; [M-H]- PRECURSORMZ: 376 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])([H])C([H])([H])C(=NOS(O)(=O)=O)SC([H])(O1)C([H])(O)C([H])(O[H])C([H])(O[H])C([H])(CO)1 INCHI: InChI=1S/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(4-13)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/b11-6+ INCHIKEY: InChIKey=NWWZPOKUUAIXIW-DHZHZOJOSA-N COLLISIONENERGY: 50.0 FORMULA: C10H19NO10S2 RETENTIONTIME: 147.049 IONMODE: Negative Links: MassBank CE000521; PUBCHEM CID; Comment: PrecursorMz=376, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=50.0eV Num Peaks: 15 74.77025 7 74.99162 35 79.95789 11 95.95271 66 96.96048 407 134.0287 16 179.9976 15 195.0333 13 198.0074 12 259.0132 22 274.9904 17 291.6483 7 299.0868 12 376.0388 999 377.0415 27 NAME: 3-Hydroxypropyl-Glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 10.0 eV; [M-H]- PRECURSORMZ: 376 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])([H])C([H])([H])C(=NOS(O)(=O)=O)SC([H])(O1)C([H])(O)C([H])(O[H])C([H])(O[H])C([H])(CO)1 INCHI: InChI=1S/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(4-13)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/b11-6+ INCHIKEY: InChIKey=NWWZPOKUUAIXIW-DHZHZOJOSA-N COLLISIONENERGY: 10.0 FORMULA: C10H19NO10S2 RETENTIONTIME: 147.948 IONMODE: Negative Links: MassBank CE000522; Comment: PrecursorMz=376, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=10.0eV Num Peaks: 2 376.0382 999 377.0407 109 NAME: 4-Methoxy-3-indolylmethyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 65.0 eV; [M-H]- PRECURSORMZ: 477 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])(SC(=NOS(O)(=O)=O)C([H])([H])c(c([H])2)c(c(OC([H])([H])[H])3)c(c([H])c([H])c([H])3)n([H])2)1 INCHI: InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1 INCHIKEY: InChIKey=NWWZPOKUUAIXIW-DHZHZOJOSA-N COLLISIONENERGY: 65.0 FORMULA: C17H22N2O10S2 RETENTIONTIME: 696.105 IONMODE: Negative Links: MassBank CE000524; PUBCHEM CID; Comment: PrecursorMz=477, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=65.0eV Num Peaks: 25 74.76865 8 74.99151 49 79.95782 35 85.03023 8 95.9525 423 96.9186 8 96.94683 7 96.95213 9 96.9601 999 96.97413 10 98.95656 6 119.0353 6 127.9247 9 128.9326 9 195.0325 9 202.0335 6 235.0546 36 241.0005 6 259.013 52 274.9901 49 284.0039 7 291.6107 6 299.0749 16 477.065 50 478.068 11 NAME: 4-Methoxy-3-indolylmethyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 90.0 eV; [M-H]- PRECURSORMZ: 477 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])(SC(=NOS(O)(=O)=O)C([H])([H])c(c([H])2)c(c(OC([H])([H])[H])3)c(c([H])c([H])c([H])3)n([H])2)1 INCHI: InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1 INCHIKEY: InChIKey=NWWZPOKUUAIXIW-DHZHZOJOSA-N COLLISIONENERGY: 90.0 FORMULA: C17H22N2O10S2 RETENTIONTIME: 702.322 IONMODE: Negative Links: MassBank CE000525; PUBCHEM CID; Comment: PrecursorMz=477, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90.0eV Num Peaks: 7 74.76554 41 74.99143 228 79.95773 85 95.95254 902 96.96036 999 291.6044 53 299.0631 89 NAME: 4-Methoxy-3-indolylmethyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 60.0 eV; [M-H]- PRECURSORMZ: 477 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])(SC(=NOS(O)(=O)=O)C([H])([H])c(c([H])2)c(c(OC([H])([H])[H])3)c(c([H])c([H])c([H])3)n([H])2)1 INCHI: InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1 INCHIKEY: InChIKey=NWWZPOKUUAIXIW-DHZHZOJOSA-N COLLISIONENERGY: 60.0 FORMULA: C17H22N2O10S2 RETENTIONTIME: 694.857 IONMODE: Negative Links: MassBank CE000526; PUBCHEM CID; Comment: PrecursorMz=477, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60.0eV Num Peaks: 26 74.7672 6 74.9916 116 79.95793 71 85.02998 12 95.9461 5 95.95277 479 95.96558 6 96.91877 8 96.94669 11 96.95129 5 96.96046 999 96.97363 11 97.0013 7 97.95944 6 121.9557 5 127.9248 9 128.9329 7 227.0224 6 235.0555 31 259.0136 39 274.9904 38 290.9874 7 291.6417 7 299.0702 12 477.0655 69 478.0667 13 NAME: 4-Methoxy-3-indolylmethyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 80.0 eV; [M-H]- PRECURSORMZ: 477 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])(SC(=NOS(O)(=O)=O)C([H])([H])c(c([H])2)c(c(OC([H])([H])[H])3)c(c([H])c([H])c([H])3)n([H])2)1 INCHI: InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1 INCHIKEY: InChIKey=NWWZPOKUUAIXIW-DHZHZOJOSA-N COLLISIONENERGY: 80.0 FORMULA: C17H22N2O10S2 RETENTIONTIME: 699.817 IONMODE: Negative Links: MassBank CE000527; PUBCHEM CID; Comment: PrecursorMz=477, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=80.0eV Num Peaks: 19 74.7644 11 74.99154 222 79.95785 104 80.96544 8 85.03008 11 95.93893 9 95.95268 806 96.9196 9 96.94641 11 96.9604 999 97.00154 9 97.95976 9 127.9248 9 138.9706 15 235.0563 27 259.014 27 274.9894 20 291.5932 12 299.0569 21 NAME: 4-Methoxy-3-indolylmethyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 75.0 eV; [M-H]- PRECURSORMZ: 477 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])(SC(=NOS(O)(=O)=O)C([H])([H])c(c([H])2)c(c(OC([H])([H])[H])3)c(c([H])c([H])c([H])3)n([H])2)1 INCHI: InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1 INCHIKEY: InChIKey=NWWZPOKUUAIXIW-DHZHZOJOSA-N COLLISIONENERGY: 75.0 FORMULA: C17H22N2O10S2 RETENTIONTIME: 698.572 IONMODE: Negative Links: MassBank CE000528; PUBCHEM CID; Comment: PrecursorMz=477, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75.0eV Num Peaks: 25 71.01431 6 74.7682 8 74.99155 195 79.95785 101 80.96568 8 85.02978 10 95.93895 7 95.95273 720 95.9665 7 96.91862 8 96.94679 11 96.95148 5 96.9604 999 96.97428 9 97.00214 7 97.96025 5 101.0251 8 127.9251 7 138.9709 11 235.0554 27 259.0134 35 274.9903 29 291.585 7 299.0725 12 477.0726 7 NAME: 4-Methoxy-3-indolylmethyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 55.0 eV; [M-H]- PRECURSORMZ: 477 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])(SC(=NOS(O)(=O)=O)C([H])([H])c(c([H])2)c(c(OC([H])([H])[H])3)c(c([H])c([H])c([H])3)n([H])2)1 INCHI: InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1 INCHIKEY: InChIKey=NWWZPOKUUAIXIW-DHZHZOJOSA-N COLLISIONENERGY: 55.0 FORMULA: C17H22N2O10S2 RETENTIONTIME: 693.617 IONMODE: Negative Links: MassBank CE000529; PUBCHEM CID; Comment: PrecursorMz=477, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=55.0eV Num Peaks: 19 74.76653 12 74.99154 93 79.95793 53 85.02998 11 95.9527 394 96.94683 10 96.95132 8 96.96044 999 96.97282 10 128.9325 8 227.0246 11 235.0557 31 259.013 34 274.9906 45 290.9836 12 291.6186 10 299.0652 21 477.0647 170 478.067 21 NAME: 4-Methoxy-3-indolylmethyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 85.0 eV; [M-H]- PRECURSORMZ: 477 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])(SC(=NOS(O)(=O)=O)C([H])([H])c(c([H])2)c(c(OC([H])([H])[H])3)c(c([H])c([H])c([H])3)n([H])2)1 INCHI: InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1 INCHIKEY: InChIKey=NWWZPOKUUAIXIW-DHZHZOJOSA-N COLLISIONENERGY: 85.0 FORMULA: C17H22N2O10S2 RETENTIONTIME: 701.067 IONMODE: Negative Links: MassBank CE000530; PUBCHEM CID; Comment: PrecursorMz=477, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=85.0eV Num Peaks: 9 74.76376 25 74.99155 220 79.95773 104 95.95262 846 96.9604 999 235.055 31 259.0144 25 291.603 28 299.0572 67 NAME: 4-Methoxy-3-indolylmethyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 70.0 eV; [M-H]- PRECURSORMZ: 477 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])(SC(=NOS(O)(=O)=O)C([H])([H])c(c([H])2)c(c(OC([H])([H])[H])3)c(c([H])c([H])c([H])3)n([H])2)1 INCHI: InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1 INCHIKEY: InChIKey=NWWZPOKUUAIXIW-DHZHZOJOSA-N COLLISIONENERGY: 70.0 FORMULA: C17H22N2O10S2 RETENTIONTIME: 697.351 IONMODE: Negative Links: MassBank CE000531; PUBCHEM CID; Comment: PrecursorMz=477, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=70.0eV Num Peaks: 32 71.01424 5 74.76401 5 74.99152 178 79.95788 94 80.96594 8 85.03001 12 95.91198 5 95.94009 6 95.95272 660 95.96649 7 95.99396 4 96.91894 8 96.9476 8 96.95187 6 96.96038 999 96.97442 11 97.00206 7 97.95986 6 98.95599 5 101.0248 7 127.9246 8 128.9322 7 138.9716 7 188.1081 4 202.034 4 235.0553 31 259.0134 32 274.9904 35 284.0057 5 291.6331 6 299.0577 11 477.0637 12 NAME: 4-Methoxy-3-indolylmethyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 15.0 eV; [M-H]- PRECURSORMZ: 477 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])(SC(=NOS(O)(=O)=O)C([H])([H])c(c([H])2)c(c(OC([H])([H])[H])3)c(c([H])c([H])c([H])3)n([H])2)1 INCHI: InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1 INCHIKEY: InChIKey=NWWZPOKUUAIXIW-DHZHZOJOSA-N COLLISIONENERGY: 15.0 FORMULA: C17H22N2O10S2 RETENTIONTIME: 706.654 IONMODE: Negative Links: MassBank CE000532; PUBCHEM CID; Comment: PrecursorMz=477, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15.0eV Num Peaks: 4 74.76232 22 291.5933 21 299.0485 45 477.0639 999 NAME: 4-Methoxy-3-indolylmethyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 25.0 eV; [M-H]- PRECURSORMZ: 477 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])(SC(=NOS(O)(=O)=O)C([H])([H])c(c([H])2)c(c(OC([H])([H])[H])3)c(c([H])c([H])c([H])3)n([H])2)1 INCHI: InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1 INCHIKEY: InChIKey=NWWZPOKUUAIXIW-DHZHZOJOSA-N COLLISIONENERGY: 25.0 FORMULA: C17H22N2O10S2 RETENTIONTIME: 696.666 IONMODE: Negative Links: MassBank CE000533; PUBCHEM CID; Comment: PrecursorMz=477, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=25.0eV Num Peaks: 4 74.76436 51 291.5623 48 299.0565 100 477.0644 999 NAME: 4-Methoxy-3-indolylmethyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 5.0 eV; [M-H]- PRECURSORMZ: 477 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])(SC(=NOS(O)(=O)=O)C([H])([H])c(c([H])2)c(c(OC([H])([H])[H])3)c(c([H])c([H])c([H])3)n([H])2)1 INCHI: InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1 INCHIKEY: InChIKey=UHXUZOCRWCRNSJ-QPJJXVBHSA-N COLLISIONENERGY: 5.0 FORMULA: C17H22N2O10S2 RETENTIONTIME: 716.649 IONMODE: Negative Links: MassBank CE000534; PUBCHEM CID; Comment: PrecursorMz=477, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=5.0eV Num Peaks: 3 74.76586 375 299.0626 999 477.0639 703 NAME: 4-Methoxy-3-indolylmethyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 35.0 eV; [M-H]- PRECURSORMZ: 477 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])(SC(=NOS(O)(=O)=O)C([H])([H])c(c([H])2)c(c(OC([H])([H])[H])3)c(c([H])c([H])c([H])3)n([H])2)1 INCHI: InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1 INCHIKEY: InChIKey=UHXUZOCRWCRNSJ-QPJJXVBHSA-N COLLISIONENERGY: 35.0 FORMULA: C17H22N2O10S2 RETENTIONTIME: 699.16 IONMODE: Negative Links: MassBank CE000535; PUBCHEM CID; Comment: PrecursorMz=477, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35.0eV Num Peaks: 6 74.76048 27 95.95275 27 96.9605 158 291.586 25 299.0422 52 477.0648 999 NAME: 4-Methoxy-3-indolylmethyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 20.0 eV; [M-H]- PRECURSORMZ: 477 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])(SC(=NOS(O)(=O)=O)C([H])([H])c(c([H])2)c(c(OC([H])([H])[H])3)c(c([H])c([H])c([H])3)n([H])2)1 INCHI: InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1 INCHIKEY: InChIKey=UHXUZOCRWCRNSJ-QPJJXVBHSA-N COLLISIONENERGY: 20.0 FORMULA: C17H22N2O10S2 RETENTIONTIME: 707.9 IONMODE: Negative Links: MassBank CE000536; PUBCHEM CID; Comment: PrecursorMz=477, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=20.0eV Num Peaks: 4 74.76417 31 291.6005 31 299.0556 79 477.0641 999 NAME: 4-Methoxy-3-indolylmethyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 30.0 eV; [M-H]- PRECURSORMZ: 477 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])(SC(=NOS(O)(=O)=O)C([H])([H])c(c([H])2)c(c(OC([H])([H])[H])3)c(c([H])c([H])c([H])3)n([H])2)1 INCHI: InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1 INCHIKEY: InChIKey=UHXUZOCRWCRNSJ-QPJJXVBHSA-N COLLISIONENERGY: 30.0 FORMULA: C17H22N2O10S2 RETENTIONTIME: 710.395 IONMODE: Negative Links: MassBank CE000537; PUBCHEM CID; Comment: PrecursorMz=477, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30.0eV Num Peaks: 4 74.76398 106 291.5986 105 299.0589 201 477.0649 999 NAME: 4-Methoxy-3-indolylmethyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 45.0 eV; [M-H]- PRECURSORMZ: 477 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])(SC(=NOS(O)(=O)=O)C([H])([H])c(c([H])2)c(c(OC([H])([H])[H])3)c(c([H])c([H])c([H])3)n([H])2)1 INCHI: InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1 INCHIKEY: InChIKey=UHXUZOCRWCRNSJ-QPJJXVBHSA-N COLLISIONENERGY: 45.0 FORMULA: C17H22N2O10S2 RETENTIONTIME: 701.665 IONMODE: Negative Links: MassBank CE000538; PUBCHEM CID; Comment: PrecursorMz=477, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45.0eV Num Peaks: 17 74.76405 8 74.99155 66 79.95785 41 85.03043 13 95.95268 265 96.96039 999 121.9548 10 195.0314 8 227.0236 16 235.0555 24 259.014 34 274.9909 38 290.9843 23 291.5748 9 299.0564 18 477.0647 725 478.0681 139 NAME: 4-Methoxy-3-indolylmethyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 40.0 eV; [M-H]- PRECURSORMZ: 477 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])(SC(=NOS(O)(=O)=O)C([H])([H])c(c([H])2)c(c(OC([H])([H])[H])3)c(c([H])c([H])c([H])3)n([H])2)1 INCHI: InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1 INCHIKEY: InChIKey=UHXUZOCRWCRNSJ-QPJJXVBHSA-N COLLISIONENERGY: 40.0 FORMULA: C17H22N2O10S2 RETENTIONTIME: 712.899 IONMODE: Negative Links: MassBank CE000539; PUBCHEM CID; Comment: PrecursorMz=477, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=40.0eV Num Peaks: 5 74.76726 307 96.9607 337 291.5885 283 299.0694 628 477.0638 999 NAME: 4-Methoxy-3-indolylmethyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 50.0 eV; [M-H]- PRECURSORMZ: 477 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])(SC(=NOS(O)(=O)=O)C([H])([H])c(c([H])2)c(c(OC([H])([H])[H])3)c(c([H])c([H])c([H])3)n([H])2)1 INCHI: InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1 INCHIKEY: InChIKey=UHXUZOCRWCRNSJ-QPJJXVBHSA-N COLLISIONENERGY: 50.0 FORMULA: C17H22N2O10S2 RETENTIONTIME: 702.911 IONMODE: Negative Links: MassBank CE000540; PUBCHEM CID; Comment: PrecursorMz=477, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=50.0eV Num Peaks: 22 74.76455 7 74.99153 93 79.95789 44 85.02979 10 95.95268 330 96.91919 7 96.94656 9 96.9604 999 96.97392 8 97.00223 7 97.96016 6 121.9556 6 195.0336 8 227.0236 13 235.0554 29 259.0133 33 274.9903 34 290.9849 17 291.5634 11 299.0559 16 477.0647 351 478.0685 65 NAME: 4-Methoxy-3-indolylmethyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 10.0 eV; [M-H]- PRECURSORMZ: 477 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])(SC(=NOS(O)(=O)=O)C([H])([H])c(c([H])2)c(c(OC([H])([H])[H])3)c(c([H])c([H])c([H])3)n([H])2)1 INCHI: InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1 INCHIKEY: InChIKey=UHXUZOCRWCRNSJ-QPJJXVBHSA-N COLLISIONENERGY: 10.0 FORMULA: C17H22N2O10S2 RETENTIONTIME: 655.472 IONMODE: Negative Links: MassBank CE000541; PUBCHEM CID; Comment: PrecursorMz=477, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=10.0eV Num Peaks: 3 74.76376 511 291.613 624 299.0549 999 NAME: 3-Methylthiopropyl-Glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 65.0 eV; [M-H]- PRECURSORMZ: 406 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])(C([H])(CO)1)C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])O1 INCHI: InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+ INCHIKEY: InChIKey=UHXUZOCRWCRNSJ-QPJJXVBHSA-N COLLISIONENERGY: 65.0 FORMULA: C11H21NO9S3 RETENTIONTIME: 396.18 IONMODE: Negative Links: MassBank CE000544; Comment: PrecursorMz=406, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=65.0eV Num Peaks: 16 74.99146 190 79.95779 62 80.96564 13 85.02991 12 95.95265 364 96.94572 11 96.9603 999 96.97478 10 98.95603 10 164.0211 38 195.0331 8 212.9721 17 259.0132 44 274.9902 37 406.0309 136 407.0332 18 NAME: 3-Methylthiopropyl-Glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 90.0 eV; [M-H]- PRECURSORMZ: 406 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])(C([H])(CO)1)C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])O1 INCHI: InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+ INCHIKEY: InChIKey=UHXUZOCRWCRNSJ-QPJJXVBHSA-N COLLISIONENERGY: 90.0 FORMULA: C11H21NO9S3 RETENTIONTIME: 398.397 IONMODE: Negative Links: MassBank CE000545; Comment: PrecursorMz=406, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90.0eV Num Peaks: 15 71.01455 13 74.7695 10 74.99155 438 79.95789 104 80.96595 21 95.95268 754 95.9665 10 96.96039 999 96.97434 14 138.9712 19 164.0211 31 259.0136 28 274.9908 17 291.6261 12 299.0784 22 NAME: 3-Methylthiopropyl-Glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 60.0 eV; [M-H]- PRECURSORMZ: 406 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])(C([H])(CO)1)C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])O1 INCHI: InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+ INCHIKEY: InChIKey=UHXUZOCRWCRNSJ-QPJJXVBHSA-N COLLISIONENERGY: 60.0 FORMULA: C11H21NO9S3 RETENTIONTIME: 395.743 IONMODE: Negative Links: MassBank CE000546; Comment: PrecursorMz=406, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60.0eV Num Peaks: 13 74.99164 74 79.95794 43 85.02978 10 95.95267 281 96.96035 999 164.0213 41 195.0337 12 212.9726 17 259.0136 55 274.991 43 299.0772 16 406.0312 357 407.0331 37 NAME: 3-Methylthiopropyl-Glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 80.0 eV; [M-H]- PRECURSORMZ: 406 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])(C([H])(CO)1)C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])O1 INCHI: InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+ INCHIKEY: InChIKey=UHXUZOCRWCRNSJ-QPJJXVBHSA-N COLLISIONENERGY: 80.0 FORMULA: C11H21NO9S3 RETENTIONTIME: 397.512 IONMODE: Negative Links: MassBank CE000547; Comment: PrecursorMz=406, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=80.0eV Num Peaks: 18 71.01437 10 74.99143 354 79.95773 99 80.9656 14 85.02981 12 95.95257 620 96.94618 12 96.96019 999 96.97416 11 101.0246 10 127.9249 10 138.9709 11 164.0211 37 212.972 13 259.0131 43 274.99 26 299.0732 10 406.0308 14 NAME: 3-Methylthiopropyl-Glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 75.0 eV; [M-H]- PRECURSORMZ: 406 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])(C([H])(CO)1)C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])O1 INCHI: InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+ INCHIKEY: InChIKey=UHXUZOCRWCRNSJ-QPJJXVBHSA-N COLLISIONENERGY: 75.0 FORMULA: C11H21NO9S3 RETENTIONTIME: 397.107 IONMODE: Negative Links: MassBank CE000548; Comment: PrecursorMz=406, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75.0eV Num Peaks: 23 71.01437 7 74.76858 7 74.99158 294 79.95788 82 80.96564 16 85.02994 10 95.95274 536 96.9187 10 96.94659 7 96.9604 999 96.96934 7 96.97435 9 97.00196 8 101.0247 11 127.9243 8 138.9711 8 164.0213 38 212.9724 21 259.0132 45 274.9904 31 291.6187 9 299.0727 13 406.0316 37 NAME: 3-Methylthiopropyl-Glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 55.0 eV; [M-H]- PRECURSORMZ: 406 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])(C([H])(CO)1)C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])O1 INCHI: InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+ INCHIKEY: InChIKey=UHXUZOCRWCRNSJ-QPJJXVBHSA-N COLLISIONENERGY: 55.0 FORMULA: C11H21NO9S3 RETENTIONTIME: 398.757 IONMODE: Negative Links: MassBank CE000549; Comment: PrecursorMz=406, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=55.0eV Num Peaks: 18 74.99158 147 79.95789 56 80.96572 10 85.02994 11 95.95279 238 96.94633 12 96.96041 999 98.9561 11 164.0214 34 195.0337 10 209.9903 11 212.9727 13 227.0233 9 259.0136 42 274.9906 34 406.0315 444 407.0343 73 408.0279 22 NAME: 3-Methylthiopropyl-Glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 85.0 eV; [M-H]- PRECURSORMZ: 406 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])(C([H])(CO)1)C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])O1 INCHI: InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+ INCHIKEY: InChIKey=RLQJEEJISHYWON-UHFFFAOYSA-N COLLISIONENERGY: 85.0 FORMULA: C11H21NO9S3 RETENTIONTIME: 398.032 IONMODE: Negative Links: MassBank CE000550; Comment: PrecursorMz=406, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=85.0eV Num Peaks: 19 71.01432 11 74.76803 12 74.99149 407 79.95783 109 80.96568 17 85.02966 13 95.95263 715 96.9188 9 96.96033 999 96.97443 10 101.0249 14 138.9711 16 164.0213 35 212.9716 12 259.0132 39 274.9901 21 291.6248 10 299.0722 24 406.0288 9 NAME: 3-Methylthiopropyl-Glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 70.0 eV; [M-H]- PRECURSORMZ: 406 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])(C([H])(CO)1)C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])O1 INCHI: InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+ INCHIKEY: InChIKey=RLQJEEJISHYWON-UHFFFAOYSA-N COLLISIONENERGY: 70.0 FORMULA: C11H21NO9S3 RETENTIONTIME: 396.741 IONMODE: Negative Links: MassBank CE000551; Comment: PrecursorMz=406, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=70.0eV Num Peaks: 23 71.01456 7 74.99144 267 79.95777 73 80.9657 14 85.02972 14 95.95257 462 95.95956 7 96.91972 7 96.94637 9 96.95212 9 96.96027 999 96.96742 15 96.97243 7 127.9241 7 164.0211 44 195.0329 9 209.9905 7 212.9721 16 259.0131 53 274.9899 37 291.6242 11 299.0703 17 406.0308 84 NAME: 3-Methylthiopropyl-Glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 15.0 eV; [M-H]- PRECURSORMZ: 406 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])(C([H])(CO)1)C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])O1 INCHI: InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+ INCHIKEY: InChIKey=RLQJEEJISHYWON-UHFFFAOYSA-N COLLISIONENERGY: 15.0 FORMULA: C11H21NO9S3 RETENTIONTIME: 396.145 IONMODE: Negative Links: MassBank CE000552; Comment: PrecursorMz=406, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15.0eV Num Peaks: 8 74.76325 5 291.6205 5 299.0549 9 405.9669 5 406.0313 999 406.1522 5 406.3889 5 407.0341 81 NAME: 3-Methylthiopropyl-Glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 25.0 eV; [M-H]- PRECURSORMZ: 406 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])(C([H])(CO)1)C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])O1 INCHI: InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+ INCHIKEY: InChIKey=RLQJEEJISHYWON-UHFFFAOYSA-N COLLISIONENERGY: 25.0 FORMULA: C11H21NO9S3 RETENTIONTIME: 397.082 IONMODE: Negative Links: MassBank CE000553; Comment: PrecursorMz=406, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=25.0eV Num Peaks: 5 96.96046 11 405.9124 6 406.0316 999 407.0341 166 408.0278 45 NAME: 3-Methylthiopropyl-Glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 5.0 eV; [M-H]- PRECURSORMZ: 406 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])(C([H])(CO)1)C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])O1 INCHI: InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+ INCHIKEY: InChIKey=RLQJEEJISHYWON-UHFFFAOYSA-N COLLISIONENERGY: 5.0 FORMULA: C11H21NO9S3 RETENTIONTIME: 399.883 IONMODE: Negative Links: MassBank CE000554; Comment: PrecursorMz=406, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=5.0eV Num Peaks: 4 405.9106 8 406.0309 999 407.0334 155 408.0271 23 NAME: 3-Methylthiopropyl-Glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 35.0 eV; [M-H]- PRECURSORMZ: 406 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])(C([H])(CO)1)C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])O1 INCHI: InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+ INCHIKEY: InChIKey=RLQJEEJISHYWON-UHFFFAOYSA-N COLLISIONENERGY: 35.0 FORMULA: C11H21NO9S3 RETENTIONTIME: 398.036 IONMODE: Negative Links: MassBank CE000555; Comment: PrecursorMz=406, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35.0eV Num Peaks: 8 74.9916 8 95.95261 7 96.96043 96 299.0595 5 406.0314 999 406.152 6 407.034 146 408.0277 20 NAME: 3-Methylthiopropyl-Glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 20.0 eV; [M-H]- PRECURSORMZ: 406 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])(C([H])(CO)1)C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])O1 INCHI: InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+ INCHIKEY: InChIKey=RLQJEEJISHYWON-UHFFFAOYSA-N COLLISIONENERGY: 20.0 FORMULA: C11H21NO9S3 RETENTIONTIME: 396.541 IONMODE: Negative Links: MassBank CE000556; Comment: PrecursorMz=406, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=20.0eV Num Peaks: 7 299.0572 5 405.9247 6 405.9691 6 406.0314 999 406.1512 7 407.0338 155 408.0275 25 NAME: 3-Methylthiopropyl-Glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 30.0 eV; [M-H]- PRECURSORMZ: 406 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])(C([H])(CO)1)C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])O1 INCHI: InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+ INCHIKEY: InChIKey=RLQJEEJISHYWON-UHFFFAOYSA-N COLLISIONENERGY: 30.0 FORMULA: C11H21NO9S3 RETENTIONTIME: 397.67 IONMODE: Negative Links: MassBank CE000557; Comment: PrecursorMz=406, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30.0eV Num Peaks: 9 74.76447 5 96.96038 24 291.6265 4 299.059 9 405.895 4 405.9278 5 406.0316 999 406.1529 5 407.0344 64 NAME: 3-Methylthiopropyl-Glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 45.0 eV; [M-H]- PRECURSORMZ: 406 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])(C([H])(CO)1)C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])O1 INCHI: InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+ INCHIKEY: InChIKey=RLQJEEJISHYWON-UHFFFAOYSA-N COLLISIONENERGY: 45.0 FORMULA: C11H21NO9S3 RETENTIONTIME: 398.901 IONMODE: Negative Links: MassBank CE000558; Comment: PrecursorMz=406, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45.0eV Num Peaks: 11 74.99167 23 79.95794 12 95.95278 59 96.96052 405 164.0217 9 228.0005 7 259.0143 20 274.9905 12 299.0637 14 406.0315 999 407.0341 66 NAME: 3-Methylthiopropyl-Glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 40.0 eV; [M-H]- PRECURSORMZ: 406 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])(C([H])(CO)1)C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])O1 INCHI: InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+ INCHIKEY: InChIKey=RLQJEEJISHYWON-UHFFFAOYSA-N COLLISIONENERGY: 40.0 FORMULA: C11H21NO9S3 RETENTIONTIME: 398.542 IONMODE: Negative Links: MassBank CE000559; Comment: PrecursorMz=406, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=40.0eV Num Peaks: 10 74.76727 8 74.99158 6 95.95245 16 96.96024 169 259.0132 8 291.6273 5 299.0692 14 403.7792 5 406.0307 999 407.0327 33 NAME: 3-Methylthiopropyl-Glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 50.0 eV; [M-H]- PRECURSORMZ: 406 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])(C([H])(CO)1)C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])O1 INCHI: InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+ INCHIKEY: InChIKey=RLQJEEJISHYWON-UHFFFAOYSA-N COLLISIONENERGY: 50.0 FORMULA: C11H21NO9S3 RETENTIONTIME: 399.301 IONMODE: Negative Links: MassBank CE000560; Comment: PrecursorMz=406, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=50.0eV Num Peaks: 12 74.99162 120 79.95797 43 95.95279 187 96.96047 999 164.0214 31 212.972 15 227.0238 15 259.0138 52 274.9909 30 406.0317 907 407.0342 138 408.0286 18 NAME: 3-Methylthiopropyl-Glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 10.0 eV; [M-H]- PRECURSORMZ: 406 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])(C([H])(CO)1)C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])O1 INCHI: InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+ INCHIKEY: InChIKey=RLQJEEJISHYWON-UHFFFAOYSA-N COLLISIONENERGY: 10.0 FORMULA: C11H21NO9S3 RETENTIONTIME: 395.52 IONMODE: Negative Links: MassBank CE000561; Comment: PrecursorMz=406, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=10.0eV Num Peaks: 3 406.0306 999 407.0332 165 408.0269 35 NAME: Indolylmethyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 65.0 eV; [M-H]- PRECURSORMZ: 447 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([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])c(c([H])2)c(c([H])3)c(c([H])c([H])c([H])3)n([H])2)1 INCHI: InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+ INCHIKEY: InChIKey=RLQJEEJISHYWON-UHFFFAOYSA-N COLLISIONENERGY: 65.0 FORMULA: C16H20N2O9S2 RETENTIONTIME: 584.611 IONMODE: Negative Links: MassBank CE000581; PUBCHEM CID; Comment: PrecursorMz=447, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=65.0eV Num Peaks: 32 71.01453 6 74.99152 157 79.95782 71 80.96569 10 85.02981 11 95.9388 6 95.9527 511 95.96638 5 96.91875 7 96.94624 13 96.96032 999 96.97425 11 97.00162 8 97.94824 6 97.95985 8 98.95599 10 101.0247 4 121.9554 7 127.9246 6 128.9326 7 138.9713 5 145.0512 4 172.0237 10 195.0334 6 205.0444 53 241.0027 4 253.9964 10 259.0133 48 274.9903 38 299.0705 9 447.0548 58 448.0562 10 NAME: Indolylmethyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 90.0 eV; [M-H]- PRECURSORMZ: 447 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([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])c(c([H])2)c(c([H])3)c(c([H])c([H])c([H])3)n([H])2)1 INCHI: InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+ INCHIKEY: InChIKey=RLQJEEJISHYWON-UHFFFAOYSA-N COLLISIONENERGY: 90.0 FORMULA: C16H20N2O9S2 RETENTIONTIME: 583.444 IONMODE: Negative Links: MassBank CE000582; PUBCHEM CID; Comment: PrecursorMz=447, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90.0eV Num Peaks: 32 71.01399 14 74.76784 8 74.99136 281 79.95762 106 80.96553 12 85.02986 8 95.91232 7 95.93848 9 95.95243 887 95.95931 11 95.96412 9 95.96774 5 95.99316 7 96.91827 8 96.94619 8 96.95174 11 96.96011 999 96.97234 7 96.9761 7 97.00127 5 101.0243 6 109.6927 6 121.0029 6 127.9247 12 138.9706 23 172.0227 13 205.0439 34 259.0129 30 274.9904 9 291.616 10 299.0723 18 428.7243 5 NAME: Indolylmethyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 60.0 eV; [M-H]- PRECURSORMZ: 447 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([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])c(c([H])2)c(c([H])3)c(c([H])c([H])c([H])3)n([H])2)1 INCHI: InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+ INCHIKEY: InChIKey=QNBTYORWCCMPQP-NBVRZTHBSA-N COLLISIONENERGY: 60.0 FORMULA: C16H20N2O9S2 RETENTIONTIME: 584.151 IONMODE: Negative Links: MassBank CE000583; PUBCHEM CID; Comment: PrecursorMz=447, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60.0eV Num Peaks: 36 74.99154 131 79.95785 63 80.96571 6 85.02998 11 95.93919 6 95.95272 432 95.96455 4 96.91917 7 96.94664 11 96.95116 7 96.96034 999 96.97242 12 97.00211 9 97.9481 4 97.95986 6 98.95591 9 121.9557 9 127.9246 5 128.9324 5 138.9712 6 163.0612 5 172.0229 6 195.0334 7 205.0443 50 206.0486 5 227.0241 6 241.0038 5 251.0127 4 253.9962 8 259.0136 50 260.0177 5 274.9902 42 290.9845 5 299.0714 9 447.0547 112 448.057 23 NAME: Indolylmethyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 80.0 eV; [M-H]- PRECURSORMZ: 447 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([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])c(c([H])2)c(c([H])3)c(c([H])c([H])c([H])3)n([H])2)1 INCHI: InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+ INCHIKEY: InChIKey=QNBTYORWCCMPQP-NBVRZTHBSA-N COLLISIONENERGY: 80.0 FORMULA: C16H20N2O9S2 RETENTIONTIME: 582.736 IONMODE: Negative Links: MassBank CE000584; PUBCHEM CID; Comment: PrecursorMz=447, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=80.0eV Num Peaks: 30 71.01372 6 73.98328 6 74.76728 10 74.99136 259 79.95766 99 80.96527 13 83.01321 5 85.02999 8 95.91147 6 95.93882 9 95.95246 771 95.96613 12 96.94641 15 96.96018 999 96.97249 14 97.00169 8 101.025 5 127.9243 7 138.971 14 165.0095 5 172.0222 16 205.0441 53 259.0132 36 274.9907 19 291.6104 9 299.0695 21 438.1634 6 447.0495 8 580.7221 5 594.8561 5 NAME: Indolylmethyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 75.0 eV; [M-H]- PRECURSORMZ: 447 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([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])c(c([H])2)c(c([H])3)c(c([H])c([H])c([H])3)n([H])2)1 INCHI: InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+ INCHIKEY: InChIKey=QNBTYORWCCMPQP-NBVRZTHBSA-N COLLISIONENERGY: 75.0 FORMULA: C16H20N2O9S2 RETENTIONTIME: 582.37 IONMODE: Negative Links: MassBank CE000585; PUBCHEM CID; Comment: PrecursorMz=447, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75.0eV Num Peaks: 25 74.76658 8 74.99129 216 79.95758 84 80.96571 7 85.02983 8 95.94484 6 95.95239 651 95.96617 7 95.99363 5 96.91819 7 96.94714 10 96.96008 999 96.97397 10 97.00147 9 97.95838 6 101.0243 8 128.9319 6 138.9707 11 172.0221 12 205.0436 52 259.0122 39 274.9897 31 291.6237 7 299.0674 15 447.0526 13 NAME: Indolylmethyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 55.0 eV; [M-H]- PRECURSORMZ: 447 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([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])c(c([H])2)c(c([H])3)c(c([H])c([H])c([H])3)n([H])2)1 INCHI: InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+ INCHIKEY: InChIKey=QNBTYORWCCMPQP-NBVRZTHBSA-N COLLISIONENERGY: 55.0 FORMULA: C16H20N2O9S2 RETENTIONTIME: 583.806 IONMODE: Negative Links: MassBank CE000586; PUBCHEM CID; Comment: PrecursorMz=447, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=55.0eV Num Peaks: 36 70.16299 4 74.99152 110 79.95779 54 80.96545 5 85.02982 13 95.95264 368 96.91873 7 96.94627 11 96.9515 7 96.96034 999 96.97321 8 97.00133 6 97.95929 5 101.0246 6 121.9552 12 127.9256 5 128.9333 7 145.0501 6 172.0228 7 195.0348 5 205.044 48 227.0257 9 241.003 5 253.9955 9 259.0135 54 274.9904 40 290.9868 12 291.6146 11 299.0571 19 369.14 4 389.3728 4 401.2672 4 401.932 4 447.0543 284 448.0583 37 585.8437 4 NAME: Indolylmethyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 85.0 eV; [M-H]- PRECURSORMZ: 447 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([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])c(c([H])2)c(c([H])3)c(c([H])c([H])c([H])3)n([H])2)1 INCHI: InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+ INCHIKEY: InChIKey=QNBTYORWCCMPQP-NBVRZTHBSA-N COLLISIONENERGY: 85.0 FORMULA: C16H20N2O9S2 RETENTIONTIME: 583.089 IONMODE: Negative Links: MassBank CE000587; PUBCHEM CID; Comment: PrecursorMz=447, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=85.0eV Num Peaks: 25 63.96295 7 71.01411 9 74.76702 10 74.99136 273 79.95766 111 80.96572 13 85.02967 12 95.91145 7 95.95245 857 95.95916 11 95.96451 9 96.94608 8 96.96014 999 96.96697 12 96.97256 7 101.0248 7 127.924 10 138.9708 21 172.0218 11 205.0441 42 259.0125 45 274.9891 18 291.6227 12 299.0677 21 540.1559 7 NAME: Indolylmethyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 70.0 eV; [M-H]- PRECURSORMZ: 447 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([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])c(c([H])2)c(c([H])3)c(c([H])c([H])c([H])3)n([H])2)1 INCHI: InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+ INCHIKEY: InChIKey=QNBTYORWCCMPQP-NBVRZTHBSA-N COLLISIONENERGY: 70.0 FORMULA: C16H20N2O9S2 RETENTIONTIME: 585.073 IONMODE: Negative Links: MassBank CE000588; PUBCHEM CID; Comment: PrecursorMz=447, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=70.0eV Num Peaks: 37 71.01434 5 74.99151 190 79.95782 84 80.96567 8 85.03002 12 95.91228 6 95.93916 5 95.94589 8 95.95268 591 95.9663 6 96.9192 9 96.94627 10 96.95078 6 96.96031 999 96.96927 7 96.97407 10 97.00195 10 97.94823 5 97.95922 5 98.956 7 101.0249 6 121.9549 5 127.9246 7 128.9328 6 138.9709 7 172.0231 11 195.0332 5 205.0443 54 206.0482 6 241.0043 6 253.9966 5 259.0134 47 274.9904 31 291.5933 5 299.0732 8 447.0556 25 448.0589 5 NAME: Indolylmethyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 5.0 eV; [M-H]- PRECURSORMZ: 447 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([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])c(c([H])2)c(c([H])3)c(c([H])c([H])c([H])3)n([H])2)1 INCHI: InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+ INCHIKEY: InChIKey=QNBTYORWCCMPQP-NBVRZTHBSA-N COLLISIONENERGY: 5.0 FORMULA: C16H20N2O9S2 RETENTIONTIME: 582.47 IONMODE: Negative Links: MassBank CE000589; PUBCHEM CID; Comment: PrecursorMz=447, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=5.0eV Num Peaks: 1 447.0542 999 NAME: Indolylmethyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 35.0 eV; [M-H]- PRECURSORMZ: 447 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([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])c(c([H])2)c(c([H])3)c(c([H])c([H])c([H])3)n([H])2)1 INCHI: InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+ INCHIKEY: InChIKey=QNBTYORWCCMPQP-NBVRZTHBSA-N COLLISIONENERGY: 35.0 FORMULA: C16H20N2O9S2 RETENTIONTIME: 599.208 IONMODE: Negative Links: MassBank CE000590; PUBCHEM CID; Comment: PrecursorMz=447, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35.0eV Num Peaks: 1 447.0531 999 NAME: Indolylmethyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 45.0 eV; [M-H]- PRECURSORMZ: 447 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([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])c(c([H])2)c(c([H])3)c(c([H])c([H])c([H])3)n([H])2)1 INCHI: InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+ INCHIKEY: InChIKey=QNBTYORWCCMPQP-NBVRZTHBSA-N COLLISIONENERGY: 45.0 FORMULA: C16H20N2O9S2 RETENTIONTIME: 601.7 IONMODE: Negative Links: MassBank CE000591; PUBCHEM CID; Comment: PrecursorMz=447, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45.0eV Num Peaks: 3 95.95268 165 96.96043 728 447.0545 999 NAME: Indolylmethyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 40.0 eV; [M-H]- PRECURSORMZ: 447 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([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])c(c([H])2)c(c([H])3)c(c([H])c([H])c([H])3)n([H])2)1 INCHI: InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+ INCHIKEY: InChIKey=QNBTYORWCCMPQP-NBVRZTHBSA-N COLLISIONENERGY: 40.0 FORMULA: C16H20N2O9S2 RETENTIONTIME: 600.452 IONMODE: Negative Links: MassBank CE000592; PUBCHEM CID; Comment: PrecursorMz=447, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=40.0eV Num Peaks: 2 96.96021 300 447.0533 999 NAME: Indolylmethyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 50.0 eV; [M-H]- PRECURSORMZ: 447 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([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])c(c([H])2)c(c([H])3)c(c([H])c([H])c([H])3)n([H])2)1 INCHI: InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+ INCHIKEY: InChIKey=QNBTYORWCCMPQP-NBVRZTHBSA-N COLLISIONENERGY: 50.0 FORMULA: C16H20N2O9S2 RETENTIONTIME: 588.087 IONMODE: Negative Links: MassBank CE000593; PUBCHEM CID; Comment: PrecursorMz=447, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=50.0eV Num Peaks: 52 57.37893 5 74.76482 9 74.99142 88 79.95773 42 80.96547 6 85.02966 9 87.09817 5 95.95254 297 96.94756 9 96.96026 999 96.96932 8 96.97403 11 109.1883 5 113.3122 6 119.0346 5 121.9556 10 128.9311 6 140.9734 5 145.0518 8 150.2762 5 155.2898 5 157.3162 5 163.0621 7 168.2172 5 172.0225 8 188.4117 6 195.035 8 205.0444 44 227.0219 12 229.8107 5 253.9956 8 258.1368 5 259.0132 53 274.9907 41 290.9846 20 291.5862 12 299.0597 22 313.7168 5 334.5011 5 334.9606 6 368.4887 6 370.0235 5 378.3042 6 417.5074 5 446.0924 5 446.7313 6 447.0538 584 448.0561 56 470.9338 5 510.9656 5 513.9944 5 515.8395 6 NAME: DErySphinganine; LC-ESI-ITFT; MS2; CE 25 eV; [M-H]- PRECURSORMZ: 300.2908 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: CCCCCCCCCCCCCCC[C@H]([C@H](CO)N)O INCHI: InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1 INCHIKEY: InChIKey=QNBTYORWCCMPQP-NBVRZTHBSA-N COLLISIONENERGY: 25 FORMULA: C18H39NO2 RETENTIONTIME: 7.43 IONMODE: Negative Links: MassBank CE000605; PUBCHEM CID; Comment: PrecursorMz=300.2908, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=25eV Num Peaks: 20 237.223 6 239.2385 378 247.2436 9 253.2541 13 255.233 6 262.2549 7 264.2702 17 265.2542 85 266.0596 6 266.2494 999 278.2497 7 280.2651 225 282.2807 354 300.2913 475 301.2953 6 308.2597 6 312.2547 6 324.2549 40 326.2704 35 344.2811 59 NAME: Glucoalyssin; LC-ESI-ITFT; MS2; HCD; CE 15.0 eV; [M-H]- PRECURSORMZ: 450.05678 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: CS(=O)CCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O INCHI: InChI=1S/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/t8-,10-,11+,12-,13+,26?/m1/s1 INCHIKEY: InChIKey=QNBTYORWCCMPQP-NBVRZTHBSA-N COLLISIONENERGY: 15.0 FORMULA: C13H25NO10S3 RETENTIONTIME: 261.557 IONMODE: Negative Links: MassBank CE000641; PUBCHEM CID; Comment: PrecursorMz=450.05678, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15.0eV Num Peaks: 2 450.0562 999 451.0585 167 NAME: Glucoalyssin; LC-ESI-ITFT; MS2; HCD; CE 25.0 eV; [M-H]- PRECURSORMZ: 450.05678 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: CS(=O)CCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O INCHI: InChI=1S/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/t8-,10-,11+,12-,13+,26?/m1/s1 INCHIKEY: InChIKey=QNBTYORWCCMPQP-NBVRZTHBSA-N COLLISIONENERGY: 25.0 FORMULA: C13H25NO10S3 RETENTIONTIME: 263.956 IONMODE: Negative Links: MassBank CE000642; PUBCHEM CID; Comment: PrecursorMz=450.05678, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=25.0eV Num Peaks: 7 386.0577 9 449.9158 7 450.0564 999 450.1785 6 450.2172 5 451.0586 187 452.0522 38 NAME: Glucoalyssin; LC-ESI-ITFT; MS2; HCD; CE 5.0 eV; [M-H]- PRECURSORMZ: 450.05678 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: CS(=O)CCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O INCHI: InChI=1S/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/t8-,10-,11+,12-,13+,26?/m1/s1 INCHIKEY: InChIKey=WZZLDXDUQPOXNW-UHFFFAOYSA-N COLLISIONENERGY: 5.0 FORMULA: C13H25NO10S3 RETENTIONTIME: 268.55 IONMODE: Negative Links: MassBank CE000643; PUBCHEM CID; Comment: PrecursorMz=450.05678, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=5.0eV Num Peaks: 2 450.0563 999 451.0586 154 NAME: Glucoalyssin; LC-ESI-ITFT; MS2; HCD; CE 35.0 eV; [M-H]- PRECURSORMZ: 450.05678 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: CS(=O)CCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O INCHI: InChI=1S/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/t8-,10-,11+,12-,13+,26?/m1/s1 INCHIKEY: InChIKey=WZZLDXDUQPOXNW-UHFFFAOYSA-N COLLISIONENERGY: 35.0 FORMULA: C13H25NO10S3 RETENTIONTIME: 265.239 IONMODE: Negative Links: MassBank CE000644; PUBCHEM CID; Comment: PrecursorMz=450.05678, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35.0eV Num Peaks: 7 386.0583 40 387.0612 6 449.9284 6 450.0564 999 450.1953 8 451.0586 184 452.0526 39 NAME: Glucoalyssin; LC-ESI-ITFT; MS2; HCD; CE 20.0 eV; [M-H]- PRECURSORMZ: 450.05678 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: CS(=O)CCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O INCHI: InChI=1S/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/t8-,10-,11+,12-,13+,26?/m1/s1 INCHIKEY: InChIKey=WZZLDXDUQPOXNW-UHFFFAOYSA-N COLLISIONENERGY: 20.0 FORMULA: C13H25NO10S3 RETENTIONTIME: 262.799 IONMODE: Negative Links: MassBank CE000645; PUBCHEM CID; Comment: PrecursorMz=450.05678, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=20.0eV Num Peaks: 4 386.0597 19 450.0577 999 451.0597 222 452.054 98 NAME: Glucoalyssin; LC-ESI-ITFT; MS2; HCD; CE 30.0 eV; [M-H]- PRECURSORMZ: 450.05678 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: CS(=O)CCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O INCHI: InChI=1S/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/t8-,10-,11+,12-,13+,26?/m1/s1 INCHIKEY: InChIKey=WZZLDXDUQPOXNW-UHFFFAOYSA-N COLLISIONENERGY: 30.0 FORMULA: C13H25NO10S3 RETENTIONTIME: 264.612 IONMODE: Negative Links: MassBank CE000646; PUBCHEM CID; Comment: PrecursorMz=450.05678, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30.0eV Num Peaks: 7 386.0592 15 449.6389 5 449.9172 5 450.0573 999 450.1938 5 451.0594 186 452.0529 36 NAME: Glucoalyssin; LC-ESI-ITFT; MS2; HCD; CE 45.0 eV; [M-H]- PRECURSORMZ: 450.05678 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: CS(=O)CCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O INCHI: InChI=1S/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/t8-,10-,11+,12-,13+,26?/m1/s1 INCHIKEY: InChIKey=WZZLDXDUQPOXNW-UHFFFAOYSA-N COLLISIONENERGY: 45.0 FORMULA: C13H25NO10S3 RETENTIONTIME: 266.617 IONMODE: Negative Links: MassBank CE000647; PUBCHEM CID; Comment: PrecursorMz=450.05678, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45.0eV Num Peaks: 7 192.0332 13 386.0583 173 387.0612 25 435.0335 14 450.0563 999 451.0585 181 452.0522 26 NAME: Glucoalyssin; LC-ESI-ITFT; MS2; HCD; CE 40.0 eV; [M-H]- PRECURSORMZ: 450.05678 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: CS(=O)CCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O INCHI: InChI=1S/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/t8-,10-,11+,12-,13+,26?/m1/s1 INCHIKEY: InChIKey=WZZLDXDUQPOXNW-UHFFFAOYSA-N COLLISIONENERGY: 40.0 FORMULA: C13H25NO10S3 RETENTIONTIME: 265.9 IONMODE: Negative Links: MassBank CE000648; PUBCHEM CID; Comment: PrecursorMz=450.05678, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=40.0eV Num Peaks: 5 386.0591 87 387.0623 14 450.0573 999 451.0594 186 452.0533 36 NAME: Glucoalyssin; LC-ESI-ITFT; MS2; HCD; CE 50.0 eV; [M-H]- PRECURSORMZ: 450.05678 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: CS(=O)CCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O INCHI: InChI=1S/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/t8-,10-,11+,12-,13+,26?/m1/s1 INCHIKEY: InChIKey=WZZLDXDUQPOXNW-UHFFFAOYSA-N COLLISIONENERGY: 50.0 FORMULA: C13H25NO10S3 RETENTIONTIME: 267.42 IONMODE: Negative Links: MassBank CE000649; PUBCHEM CID; Comment: PrecursorMz=450.05678, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=50.0eV Num Peaks: 7 192.0332 37 386.0585 313 387.0619 49 435.0334 33 450.0565 999 451.0588 184 452.0526 36 NAME: Glucoalyssin; LC-ESI-ITFT; MS2; HCD; CE 60.0 eV; [M-H]- PRECURSORMZ: 450.05678 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: CS(=O)CCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O INCHI: InChI=1S/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/t8-,10-,11+,12-,13+,26?/m1/s1 INCHIKEY: InChIKey=WZZLDXDUQPOXNW-UHFFFAOYSA-N COLLISIONENERGY: 60.0 FORMULA: C13H25NO10S3 RETENTIONTIME: 268.925 IONMODE: Negative Links: MassBank CE000650; PUBCHEM CID; Comment: PrecursorMz=450.05678, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60.0eV Num Peaks: 6 192.0331 241 386.0583 935 387.0613 95 435.0331 204 450.0564 999 451.0591 115 NAME: Glucohirsutin; LC-ESI-ITFT; MS2; HCD; CE 15.0 eV; [M-H]- PRECURSORMZ: 492 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 INCHI: InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12+/t11-,13-,14+,15-,16+,29?/m1/s1 INCHIKEY: InChIKey=WZZLDXDUQPOXNW-UHFFFAOYSA-N COLLISIONENERGY: 15.0 FORMULA: C16H31NO10S3 RETENTIONTIME: 579.377 IONMODE: Negative Links: MassBank CE000663; PUBCHEM CID; Comment: PrecursorMz=492, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=15.0eV Num Peaks: 1 492.1031 999 NAME: Glucohirsutin; LC-ESI-ITFT; MS2; HCD; CE 25.0 eV; [M-H]- PRECURSORMZ: 492 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 INCHI: InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12+/t11-,13-,14+,15-,16+,29?/m1/s1 INCHIKEY: InChIKey=WZZLDXDUQPOXNW-UHFFFAOYSA-N COLLISIONENERGY: 25.0 FORMULA: C16H31NO10S3 RETENTIONTIME: 581.873 IONMODE: Negative Links: MassBank CE000664; PUBCHEM CID; Comment: PrecursorMz=492, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=25.0eV Num Peaks: 1 492.1023 999 NAME: Glucohirsutin; LC-ESI-ITFT; MS2; HCD; CE 5.0 eV; [M-H]- PRECURSORMZ: 492 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 INCHI: InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12+/t11-,13-,14+,15-,16+,29?/m1/s1 INCHIKEY: InChIKey=WZZLDXDUQPOXNW-UHFFFAOYSA-N COLLISIONENERGY: 5.0 FORMULA: C16H31NO10S3 RETENTIONTIME: 576.887 IONMODE: Negative Links: MassBank CE000665; PUBCHEM CID; Comment: PrecursorMz=492, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=5.0eV Num Peaks: 1 492.1032 999 NAME: Glucohirsutin; LC-ESI-ITFT; MS2; HCD; CE 35.0 eV; [M-H]- PRECURSORMZ: 492 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 INCHI: InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12+/t11-,13-,14+,15-,16+,29?/m1/s1 INCHIKEY: InChIKey=WZZLDXDUQPOXNW-UHFFFAOYSA-N COLLISIONENERGY: 35.0 FORMULA: C16H31NO10S3 RETENTIONTIME: 584.358 IONMODE: Negative Links: MassBank CE000666; PUBCHEM CID; Comment: PrecursorMz=492, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35.0eV Num Peaks: 1 492.1031 999 NAME: Glucohirsutin; LC-ESI-ITFT; MS2; HCD; CE 20.0 eV; [M-H]- PRECURSORMZ: 492 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 INCHI: InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12+/t11-,13-,14+,15-,16+,29?/m1/s1 INCHIKEY: InChIKey=WZZLDXDUQPOXNW-UHFFFAOYSA-N COLLISIONENERGY: 20.0 FORMULA: C16H31NO10S3 RETENTIONTIME: 580.624 IONMODE: Negative Links: MassBank CE000667; PUBCHEM CID; Comment: PrecursorMz=492, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=20.0eV Num Peaks: 1 492.1018 999 NAME: Glucohirsutin; LC-ESI-ITFT; MS2; HCD; CE 30.0 eV; [M-H]- PRECURSORMZ: 492 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 INCHI: InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12+/t11-,13-,14+,15-,16+,29?/m1/s1 INCHIKEY: InChIKey=WZZLDXDUQPOXNW-UHFFFAOYSA-N COLLISIONENERGY: 30.0 FORMULA: C16H31NO10S3 RETENTIONTIME: 583.113 IONMODE: Negative Links: MassBank CE000668; PUBCHEM CID; Comment: PrecursorMz=492, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=30.0eV Num Peaks: 1 492.1024 999 NAME: Glucohirsutin; LC-ESI-ITFT; MS2; HCD; CE 45.0 eV; [M-H]- PRECURSORMZ: 492 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 INCHI: InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12+/t11-,13-,14+,15-,16+,29?/m1/s1 INCHIKEY: InChIKey=REEQLXCGVXDJSQ-UHFFFAOYSA-N COLLISIONENERGY: 45.0 FORMULA: C16H31NO10S3 RETENTIONTIME: 574.396 IONMODE: Negative Links: MassBank CE000669; PUBCHEM CID; Comment: PrecursorMz=492, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=45.0eV Num Peaks: 4 234.0803 13 428.1048 133 477.0792 7 492.1023 999 NAME: Glucohirsutin; LC-ESI-ITFT; MS2; HCD; CE 40.0 eV; [M-H]- PRECURSORMZ: 492 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 INCHI: InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12+/t11-,13-,14+,15-,16+,29?/m1/s1 INCHIKEY: InChIKey=REEQLXCGVXDJSQ-UHFFFAOYSA-N COLLISIONENERGY: 40.0 FORMULA: C16H31NO10S3 RETENTIONTIME: 585.603 IONMODE: Negative Links: MassBank CE000670; PUBCHEM CID; Comment: PrecursorMz=492, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=40.0eV Num Peaks: 2 428.1049 62 492.1029 999 NAME: Glucohirsutin; LC-ESI-ITFT; MS2; HCD; CE 50.0 eV; [M-H]- PRECURSORMZ: 492 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 INCHI: InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12+/t11-,13-,14+,15-,16+,29?/m1/s1 INCHIKEY: InChIKey=REEQLXCGVXDJSQ-UHFFFAOYSA-N COLLISIONENERGY: 50.0 FORMULA: C16H31NO10S3 RETENTIONTIME: 575.644 IONMODE: Negative Links: MassBank CE000671; PUBCHEM CID; Comment: PrecursorMz=492, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=50.0eV Num Peaks: 4 234.0803 40 428.1049 273 477.0795 28 492.1028 999 NAME: Glucohirsutin; LC-ESI-ITFT; MS2; HCD; CE 10.0 eV; [M-H]- PRECURSORMZ: 492 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 INCHI: InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12+/t11-,13-,14+,15-,16+,29?/m1/s1 INCHIKEY: InChIKey=REEQLXCGVXDJSQ-UHFFFAOYSA-N COLLISIONENERGY: 10.0 FORMULA: C16H31NO10S3 RETENTIONTIME: 578.133 IONMODE: Negative Links: MassBank CE000672; PUBCHEM CID; Comment: PrecursorMz=492, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=10.0eV Num Peaks: 1 492.1031 999 NAME: Glucohirsutin; LC-ESI-ITFT; MS2; HCD; CE 65.0 eV; [M-H]- PRECURSORMZ: 492 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 INCHI: InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12+/t11-,13-,14+,15-,16+,29?/m1/s1 INCHIKEY: InChIKey=REEQLXCGVXDJSQ-UHFFFAOYSA-N COLLISIONENERGY: 65.0 FORMULA: C16H31NO10S3 RETENTIONTIME: 572.842 IONMODE: Negative Links: MassBank CE000673; PUBCHEM CID; Comment: PrecursorMz=492, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=65.0eV Num Peaks: 32 145.0516 6 163.0616 7 186.0953 13 195.0335 5 206.0495 9 227.0236 14 232.0658 7 233.073 11 234.0806 529 235.0444 5 235.0839 64 236.0745 7 241.0017 5 250.0941 33 259.013 86 266.0526 28 274.9898 73 275.9916 6 290.9848 21 291.5699 7 299.0183 12 299.0449 21 386.0608 7 428.1055 999 429.1086 243 430.1028 44 477.0799 287 478.0832 75 479.0762 17 492.1034 516 493.1059 146 494.1005 40 NAME: Glucohirsutin; LC-ESI-ITFT; MS2; HCD; CE 90.0 eV; [M-H]- PRECURSORMZ: 492 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 INCHI: InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12+/t11-,13-,14+,15-,16+,29?/m1/s1 INCHIKEY: InChIKey=REEQLXCGVXDJSQ-UHFFFAOYSA-N COLLISIONENERGY: 90.0 FORMULA: C16H31NO10S3 RETENTIONTIME: 575.31 IONMODE: Negative Links: MassBank CE000674; PUBCHEM CID; Comment: PrecursorMz=492, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=90.0eV Num Peaks: 29 135.9706 33 138.9709 55 186.095 71 189.5586 20 202.0891 19 206.0482 50 212.31 17 223.9895 18 234.0801 999 235.0822 62 238.0212 20 250.0928 44 256.3781 19 259.0125 209 266.0526 65 274.9898 152 291.5761 40 299.016 70 386.0535 42 400.0789 18 428.105 141 435.8377 16 444.7262 19 475.5596 19 477.0778 142 481.7533 17 526.2476 18 527.92 17 561.8145 17 NAME: Glucohirsutin; LC-ESI-ITFT; MS2; HCD; CE 60.0 eV; [M-H]- PRECURSORMZ: 492 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 INCHI: InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12+/t11-,13-,14+,15-,16+,29?/m1/s1 INCHIKEY: InChIKey=REEQLXCGVXDJSQ-UHFFFAOYSA-N COLLISIONENERGY: 60.0 FORMULA: C16H31NO10S3 RETENTIONTIME: 572.268 IONMODE: Negative Links: MassBank CE000675; PUBCHEM CID; Comment: PrecursorMz=492, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=60.0eV Num Peaks: 32 163.0603 4 186.0955 6 195.0327 6 227.023 17 233.0729 9 234.0805 372 235.0837 46 236.0747 7 250.094 23 259.0128 58 260.0175 4 266.0525 20 274.9899 50 275.9926 5 290.9845 29 291.5737 6 299.0414 21 314.0753 4 386.0631 4 412.1493 5 427.9745 5 428.1053 999 428.1788 5 429.1084 259 430.1022 51 477.0797 218 478.0828 57 479.0775 16 491.9449 6 492.1033 891 493.1056 247 494.1001 78 NAME: Glucohirsutin; LC-ESI-ITFT; MS2; HCD; CE 80.0 eV; [M-H]- PRECURSORMZ: 492 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 INCHI: InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12+/t11-,13-,14+,15-,16+,29?/m1/s1 INCHIKEY: InChIKey=REEQLXCGVXDJSQ-UHFFFAOYSA-N COLLISIONENERGY: 80.0 FORMULA: C16H31NO10S3 RETENTIONTIME: 574.321 IONMODE: Negative Links: MassBank CE000676; PUBCHEM CID; Comment: PrecursorMz=492, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=80.0eV Num Peaks: 32 135.9712 17 138.9702 21 146.1256 10 151.3578 13 186.0955 47 188.4049 15 206.0503 19 234.0806 999 235.0832 43 238.0215 15 239.7267 9 241.0025 16 250.0931 37 251.1446 12 259.0127 171 266.0524 61 274.9896 143 280.96 10 290.9041 9 291.5582 14 291.5795 20 299.0292 33 386.0603 30 406.6636 12 428.1052 458 429.1099 34 477.0799 306 478.0804 23 492.1067 46 521.5041 12 551.1298 12 552.9653 10 NAME: Glucohirsutin; LC-ESI-ITFT; MS2; HCD; CE 75.0 eV; [M-H]- PRECURSORMZ: 492 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 INCHI: InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12+/t11-,13-,14+,15-,16+,29?/m1/s1 INCHIKEY: InChIKey=REEQLXCGVXDJSQ-UHFFFAOYSA-N COLLISIONENERGY: 75.0 FORMULA: C16H31NO10S3 RETENTIONTIME: 573.751 IONMODE: Negative Links: MassBank CE000677; PUBCHEM CID; Comment: PrecursorMz=492, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=75.0eV Num Peaks: 32 135.9717 13 138.9707 15 186.0959 42 206.0489 20 227.0232 12 232.0636 12 234.0807 999 235.0465 16 235.0838 125 236.0756 23 238.0219 10 241.0034 10 250.0942 47 259.013 173 260.0168 13 266.0528 63 274.9899 146 275.992 11 290.9857 12 291.5788 11 299.0405 50 386.0577 31 400.0732 12 428.1056 702 429.1089 173 430.1027 34 477.08 378 478.0832 88 479.0758 30 492.1046 123 493.1078 38 494.0992 13 NAME: Glucohirsutin; LC-ESI-ITFT; MS2; HCD; CE 55.0 eV; [M-H]- PRECURSORMZ: 492 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 INCHI: InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12+/t11-,13-,14+,15-,16+,29?/m1/s1 INCHIKEY: InChIKey=REEQLXCGVXDJSQ-UHFFFAOYSA-N COLLISIONENERGY: 55.0 FORMULA: C16H31NO10S3 RETENTIONTIME: 593.913 IONMODE: Negative Links: MassBank CE000678; PUBCHEM CID; Comment: PrecursorMz=492, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=55.0eV Num Peaks: 2 428.1057 552 492.1038 999 NAME: Glucohirsutin; LC-ESI-ITFT; MS2; HCD; CE 85.0 eV; [M-H]- PRECURSORMZ: 492 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 INCHI: InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12+/t11-,13-,14+,15-,16+,29?/m1/s1 INCHIKEY: InChIKey=REEQLXCGVXDJSQ-UHFFFAOYSA-N COLLISIONENERGY: 85.0 FORMULA: C16H31NO10S3 RETENTIONTIME: 574.687 IONMODE: Negative Links: MassBank CE000679; PUBCHEM CID; Comment: PrecursorMz=492, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=85.0eV Num Peaks: 22 135.9714 30 138.9705 35 186.0953 53 206.0495 39 234.0805 999 235.0834 143 236.0739 18 238.0216 24 241.0035 18 250.0946 43 259.0127 212 266.0526 58 274.9897 151 291.5902 15 299.0168 30 299.0481 19 386.0591 38 428.105 240 429.1087 60 477.0794 203 478.0829 50 492.1098 15 NAME: Glucohirsutin; LC-ESI-ITFT; MS2; HCD; CE 70.0 eV; [M-H]- PRECURSORMZ: 492 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])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1 INCHI: InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12+/t11-,13-,14+,15-,16+,29?/m1/s1 INCHIKEY: InChIKey=REEQLXCGVXDJSQ-UHFFFAOYSA-N COLLISIONENERGY: 70.0 FORMULA: C16H31NO10S3 RETENTIONTIME: 573.386 IONMODE: Negative Links: MassBank CE000680; PUBCHEM CID; Comment: PrecursorMz=492, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=70.0eV Num Peaks: 38 153.619 6 181.8398 5 186.0952 23 188.4055 6 190.411 6 206.0494 9 225.8587 6 227.0235 21 231.2581 6 232.0639 14 233.0715 8 234.0804 782 235.0833 36 250.0929 36 259.013 127 266.0527 51 274.9896 109 290.9843 19 291.5708 14 293.0747 7 299.024 23 299.0467 15 312.8768 7 324.4897 6 344.0038 6 373.5077 6 386.0589 13 413.1948 6 428.1051 999 429.1085 86 462.7784 5 477.0794 393 478.0818 33 492.1031 314 493.1085 27 510.4341 6 529.7174 6 592.8059 6 NAME: L-Serine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 104.04 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[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=REEQLXCGVXDJSQ-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C3H7NO3 RETENTIONTIME: 4.634395 IONMODE: Negative Links: MassBank KNA00476; CAS 56-45-1; CHEBI 17115; KEGG C00065; KNAPSACK C00001393; NIKKAJI J1.195I; PUBCHEM 3365; Comment: PrecursorMz=104.04, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 3 58.02941 56 59.78778 37 74.01385 999 NAME: L-Serine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 112.99 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: 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=REEQLXCGVXDJSQ-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C3H7NO3 RETENTIONTIME: 4.638998 IONMODE: Negative Links: MassBank KNA00477; CAS 56-45-1; CHEBI 17115; KEGG C00065; KNAPSACK C00001393; NIKKAJI J1.195I; PUBCHEM 3365; Comment: PrecursorMz=112.99, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 1 68.86526 999 NAME: L-Serine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 233.04 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[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=QHMTXANCGGJZRX-WUXMJOGZSA-N COLLISIONENERGY: 35 FORMULA: C3H7NO3 RETENTIONTIME: 4.643442 IONMODE: Negative Links: MassBank KNA00478; CAS 56-45-1; CHEBI 17115; KEGG C00065; KNAPSACK C00001393; NIKKAJI J1.195I; PUBCHEM 3365; Comment: PrecursorMz=233.04, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 5 144.9914 30 172.2146 82 187.1466 36 203.0625 999 233.3755 30 NAME: Taurine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 124.01 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITFT 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=QHMTXANCGGJZRX-WUXMJOGZSA-N COLLISIONENERGY: 35 FORMULA: C2H7NO3S RETENTIONTIME: 4.787538 IONMODE: Negative Links: MassBank KNA00480; CAS 107-35-7; CHEBI 15891; KEGG C00245; NIKKAJI J5.056C; PUBCHEM 3544; Comment: PrecursorMz=124.01, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 5 64.81515 73 79.8195 999 80.90976 29 94.81209 102 106.8964 458 NAME: Taurine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 249.02 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=QHMTXANCGGJZRX-WUXMJOGZSA-N COLLISIONENERGY: 35 FORMULA: C2H7NO3S RETENTIONTIME: 4.782715 IONMODE: Negative Links: MassBank KNA00481; CAS 107-35-7; CHEBI 15891; KEGG C00245; NIKKAJI J5.056C; PUBCHEM 3544; Comment: PrecursorMz=249.02, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 4 79.90759 1 123.9032 999 185.0429 1 220.0121 1 NAME: Taurine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 499.05 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: NCCS(O)(=O)=O INCHI: InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) INCHIKEY: InChIKey=QHMTXANCGGJZRX-WUXMJOGZSA-N COLLISIONENERGY: 35 FORMULA: C2H7NO3S RETENTIONTIME: 4.79189 IONMODE: Negative Links: MassBank KNA00482; CAS 107-35-7; CHEBI 15891; KEGG C00245; NIKKAJI J5.056C; PUBCHEM 3544; Comment: PrecursorMz=499.05, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 5 248.9904 999 371.5893 5 372.6623 30 373.6438 839 374.4472 5 NAME: L-Asparagine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 131.05 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[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=QHMTXANCGGJZRX-WUXMJOGZSA-N COLLISIONENERGY: 35 FORMULA: C4H8N2O3 RETENTIONTIME: 4.591763 IONMODE: Negative Links: MassBank KNA00484; CAS 70-47-3; CHEBI 17196; KEGG C00152; KNAPSACK C00001341; NIKKAJI J9.178B; PUBCHEM 3452; Comment: PrecursorMz=131.05, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 3 94.82535 6 113.012 999 113.8602 103 NAME: L-Asparagine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 132.03 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: 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=QHMTXANCGGJZRX-WUXMJOGZSA-N COLLISIONENERGY: 35 FORMULA: C4H8N2O3 RETENTIONTIME: 4.600782 IONMODE: Negative Links: MassBank KNA00485; CAS 70-47-3; CHEBI 17196; KEGG C00152; KNAPSACK C00001341; NIKKAJI J9.178B; PUBCHEM 3452; Comment: PrecursorMz=132.03, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 3 87.97481 653 113.9548 999 114.9209 738 NAME: L-Asparagine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 263.1 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)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=QHMTXANCGGJZRX-WUXMJOGZSA-N COLLISIONENERGY: 35 FORMULA: C4H8N2O3 RETENTIONTIME: 4.596212 IONMODE: Negative Links: MassBank KNA00486; CAS 70-47-3; CHEBI 17196; KEGG C00152; KNAPSACK C00001341; NIKKAJI J9.178B; PUBCHEM 3452; Comment: PrecursorMz=263.1, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 1 130.9671 999 NAME: L-Aspartic acid; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 118.05 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(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=QHMTXANCGGJZRX-WUXMJOGZSA-N COLLISIONENERGY: 35 FORMULA: C4H7NO4 RETENTIONTIME: 4.72049 IONMODE: Negative Links: MassBank KNA00488; CAS 56-84-8; CHEBI 17053; KEGG C00049; KNAPSACK C00001342; NIKKAJI J9.169C; PUBCHEM 3351; Comment: PrecursorMz=118.05, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 1 73.94954 999 NAME: L-Aspartic acid; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 132.03 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(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=QHMTXANCGGJZRX-WUXMJOGZSA-N COLLISIONENERGY: 35 FORMULA: C4H7NO4 RETENTIONTIME: 4.711407 IONMODE: Negative Links: MassBank KNA00489; CAS 56-84-8; CHEBI 17053; KEGG C00049; KNAPSACK C00001342; NIKKAJI J9.169C; PUBCHEM 3351; Comment: PrecursorMz=132.03, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 4 69.81007 37 87.94473 999 113.9867 423 114.8739 850 NAME: L-Glutamine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 145.06 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)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=QHMTXANCGGJZRX-WUXMJOGZSA-N COLLISIONENERGY: 35 FORMULA: C5H10N2O3 RETENTIONTIME: 4.716455 IONMODE: Negative Links: MassBank KNA00492; CAS 56-85-9; CHEBI 18050; KEGG C00064; KNAPSACK C00001359; NIKKAJI J9.170G; PUBCHEM 3364; Comment: PrecursorMz=145.06, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 4 100.9993 5 109.0327 95 126.9662 999 128.0047 142 NAME: L-Glutamine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 291.13 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)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=QHMTXANCGGJZRX-WUXMJOGZSA-N COLLISIONENERGY: 35 FORMULA: C5H10N2O3 RETENTIONTIME: 4.720788 IONMODE: Negative Links: MassBank KNA00493; CAS 56-85-9; CHEBI 18050; KEGG C00064; KNAPSACK C00001359; NIKKAJI J9.170G; PUBCHEM 3364; Comment: PrecursorMz=291.13, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 1 145.0367 999 NAME: L-Glutamic acid; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 146.05 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=QHMTXANCGGJZRX-WUXMJOGZSA-N COLLISIONENERGY: 35 FORMULA: C5H9NO4 RETENTIONTIME: 4.882682 IONMODE: Negative Links: MassBank KNA00497; CAS 56-86-0; CHEBI 16015; KEGG C00025; KNAPSACK C00001358; NIKKAJI J9.171E; PUBCHEM 3327; Comment: PrecursorMz=146.05, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 2 102.0502 107 127.9645 999 NAME: L-Histidine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 154.06 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(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=QHMTXANCGGJZRX-WUXMJOGZSA-N COLLISIONENERGY: 35 FORMULA: C6H9N3O2 RETENTIONTIME: 4.094448 IONMODE: Negative Links: MassBank KNA00500; CAS 71-00-1; CHEBI 15971; KEGG C00135; KNAPSACK C00001363; NIKKAJI J4.881J; PUBCHEM 3435; Comment: PrecursorMz=154.06, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 12 65.86681 2 66.81092 3 71.98022 33 80.99217 15 93.00194 114 108.0606 53 109.0023 86 110.0087 86 118.0394 67 135.9648 718 137.0036 999 154.0683 20 NAME: L-(+)-Arginine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 173.1 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=QHMTXANCGGJZRX-WUXMJOGZSA-N COLLISIONENERGY: 35 FORMULA: C6H14N4O2 RETENTIONTIME: 4.14145 IONMODE: Negative Links: MassBank KNA00505; CAS 74-79-3; CHEBI 16467; KEGG C00062; KNAPSACK C00001340; NIKKAJI J9.182K; PUBCHEM 3362; Comment: PrecursorMz=173.1, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 3 114.0672 2 130.9884 999 156.0809 126 NAME: L-(+)-Arginine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 241.09 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(=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=ZTMKADLOSYKWCA-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C6H14N4O2 RETENTIONTIME: 4.145835 IONMODE: Negative Links: MassBank KNA00506; CAS 74-79-3; CHEBI 16467; KEGG C00062; KNAPSACK C00001340; NIKKAJI J9.182K; PUBCHEM 3362; Comment: PrecursorMz=241.09, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 5 131.0401 10 173.0315 999 195.0765 1 199.0658 6 224.1042 4 NAME: L-Tryptophan; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 203.08 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)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=ZTMKADLOSYKWCA-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C11H12N2O2 RETENTIONTIME: 13.932528 IONMODE: Negative Links: MassBank KNA00508; CAS 73-22-3; CHEBI 16828; KEGG C00078; KNAPSACK C00001396; NIKKAJI J9.181B; PUBCHEM 3378; Comment: PrecursorMz=203.08, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 12 71.9912 6 73.97752 24 115.9791 384 127.9657 3 129.1191 1 129.9857 10 132.1537 3 142.0484 165 157.1923 5 159.0722 999 173.0986 21 186.0524 77 NAME: L-Tryptophan; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 407.17 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)[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=ZTMKADLOSYKWCA-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C11H12N2O2 RETENTIONTIME: 13.941318 IONMODE: Negative Links: MassBank KNA00509; CAS 73-22-3; CHEBI 16828; KEGG C00078; KNAPSACK C00001396; NIKKAJI J9.181B; PUBCHEM 3378; Comment: PrecursorMz=407.17, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 4 203.1473 999 346.3148 7 361.4347 7 389.388 5 NAME: L-Tryptophan; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 429.15 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)[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=ZTMKADLOSYKWCA-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C11H12N2O2 RETENTIONTIME: 13.936838 IONMODE: Negative Links: MassBank KNA00510; CAS 73-22-3; CHEBI 16828; KEGG C00078; KNAPSACK C00001396; NIKKAJI J9.181B; PUBCHEM 3378; Comment: PrecursorMz=429.15, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 8 130.0422 23 142.1967 19 159.1754 12 196.3592 2 203.126 282 224.9804 999 311.3163 3 411.1974 3 NAME: L-Carnosine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 110.07 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(=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=ZTMKADLOSYKWCA-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C9H14N4O3 RETENTIONTIME: 3.956147 IONMODE: Negative Links: MassBank KNA00512; CAS 305-84-0; CHEBI 15727; KEGG C00386; NIKKAJI J5.496H; PUBCHEM 3676; Comment: PrecursorMz=110.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 2 65.26358 24 80.89844 999 NAME: L-Carnosine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 225.1 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(=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=ZTMKADLOSYKWCA-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C9H14N4O3 RETENTIONTIME: 3.951513 IONMODE: Negative Links: MassBank KNA00513; CAS 305-84-0; CHEBI 15727; KEGG C00386; NIKKAJI J5.496H; PUBCHEM 3676; Comment: PrecursorMz=225.1, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 17 86.01504 1 88.02524 32 110.1193 55 134.2151 2 136.0904 4 137.1241 4 139.1084 2 145.9724 4 152.0775 1 154.0445 999 161.2748 2 163.1189 307 164.1032 5 181.1301 44 195.9865 2 206.9951 55 208.1472 11 NAME: L-Carnosine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 451.21 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITFT 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=ZTMKADLOSYKWCA-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C9H14N4O3 RETENTIONTIME: 3.960503 IONMODE: Negative Links: MassBank KNA00514; CAS 305-84-0; CHEBI 15727; KEGG C00386; NIKKAJI J5.496H; PUBCHEM 3676; Comment: PrecursorMz=451.21, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 5 154.0516 22 163.1573 13 225.134 999 360.971 2 376.3322 3 NAME: Uridine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 134.05 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)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=ZTMKADLOSYKWCA-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C9H12N2O6 RETENTIONTIME: 5.510547 IONMODE: Negative Links: MassBank KNA00516; CAS 58-96-8; CHEBI 16704; KEGG C00299; KNAPSACK C00019674; NIKKAJI J4.593D; PUBCHEM 3593; Comment: PrecursorMz=134.05, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 1 92.06287 999 NAME: Uridine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 243.06 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(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=ZTMKADLOSYKWCA-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C9H12N2O6 RETENTIONTIME: 5.50154 IONMODE: Negative Links: MassBank KNA00517; CAS 58-96-8; CHEBI 16704; KEGG C00299; KNAPSACK C00019674; NIKKAJI J4.593D; PUBCHEM 3593; Comment: PrecursorMz=243.06, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 19 81.94397 7 95.14754 1 109.9196 133 110.9884 127 116.8982 7 119.969 1 121.9195 2 124.0523 1 132.0594 6 138.116 3 140.0798 50 151.9962 105 153.0373 91 164.1274 1 182.103 19 183.028 14 200.0671 999 224.0034 1 225.0015 5 NAME: Uridine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 306.08 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=ZTMKADLOSYKWCA-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C9H12N2O6 RETENTIONTIME: 5.505948 IONMODE: Negative Links: MassBank KNA00518; CAS 58-96-8; CHEBI 16704; KEGG C00299; KNAPSACK C00019674; NIKKAJI J4.593D; PUBCHEM 3593; Comment: PrecursorMz=306.08, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 21 128.0197 88 135.0356 3 143.1071 83 146.1706 3 160.0538 101 169.9439 4 171.075 5 177.0118 97 179.044 80 184.7898 3 197.2505 12 210.1418 90 212.8981 25 228.1315 5 231.0241 23 236.2151 5 242.0827 9 254.0667 999 272.1619 784 278.1931 3 288.0963 609 NAME: L-Glutathione (reduced form); LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 306.08 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(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=ZTMKADLOSYKWCA-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C10H17N3O6S RETENTIONTIME: 8.89292 IONMODE: Negative Links: MassBank KNA00520; CAS 70-18-8; CHEBI 16856; KEGG C00051; KNAPSACK C00001518; NIKKAJI J10.686K; PUBCHEM 3353; Comment: PrecursorMz=306.08, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 32 99.08478 3 116.0913 3 119.9774 1 126.0826 1 128.112 122 143.0124 132 145.2983 4 146.1548 10 153.0692 1 155.1882 1 160.1245 123 166.0627 1 167.1015 9 169.1636 1 171.1125 13 177.1252 101 179.1945 128 185.1832 9 192.1667 1 197.1692 13 210.1959 68 213.2026 22 215.1569 1 228.2184 7 231.2217 13 236.2506 8 242.1046 16 244.3464 1 254.1519 999 260.3847 1 272.1171 945 288.0897 631 NAME: L-Glutathione (reduced 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(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=ZTMKADLOSYKWCA-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C10H17N3O6S RETENTIONTIME: 8.90121 IONMODE: Negative Links: MassBank KNA00521; CAS 70-18-8; CHEBI 16856; KEGG C00051; KNAPSACK C00001518; NIKKAJI J10.686K; PUBCHEM 3353; Comment: PrecursorMz=307.08, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 38 125.745 4 126.9645 2 128.0523 96 129.0659 52 143.0625 60 144.0584 63 144.888 3 145.9866 12 160.0426 54 160.9814 79 167.0239 3 168.1649 6 171.1134 12 177.0949 67 178.0611 51 179.1117 41 180.1368 83 184.2936 4 185.0936 12 186.0484 9 193.0645 2 197.2799 6 210.1473 21 211.0685 60 214.1201 10 229.2539 6 232.099 10 237.1346 3 242.1272 3 243.1987 6 254.0789 153 255.093 999 261.168 3 263.0278 3 272.139 201 273.1523 967 288.0001 84 289.0004 728 NAME: L-Glutathione (reduced 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(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=ZTMKADLOSYKWCA-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C10H17N3O6S RETENTIONTIME: 8.896458 IONMODE: Negative Links: MassBank KNA00522; CAS 70-18-8; CHEBI 16856; KEGG C00051; KNAPSACK C00001518; NIKKAJI J10.686K; PUBCHEM 3353; Comment: PrecursorMz=613.16, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 7 179.2293 8 236.2538 6 254.1098 32 272.2077 34 288.1891 24 306.175 999 541.4427 7 NAME: Succinic acid; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 112.99 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: OC(=O)CCC(O)=O INCHI: InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) INCHIKEY: InChIKey=ZTMKADLOSYKWCA-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C4H6O4 RETENTIONTIME: 10.244443 IONMODE: Negative Links: MassBank KNA00524; CAS 110-15-6; CHEBI 15741; KEGG C00042; KNAPSACK C00001205; NIKKAJI J2.879G; PUBCHEM 3344; Comment: PrecursorMz=112.99, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 1 68.91565 999 NAME: Succinic acid; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 117.02 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)CCC(O)=O INCHI: InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) INCHIKEY: InChIKey=SBPBAQFWLVIOKP-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C4H6O4 RETENTIONTIME: 10.253587 IONMODE: Negative Links: MassBank KNA00525; CAS 110-15-6; CHEBI 15741; KEGG C00042; KNAPSACK C00001205; NIKKAJI J2.879G; PUBCHEM 3344; Comment: PrecursorMz=117.02, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 2 72.91388 999 98.94806 273 NAME: Succinic acid; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 248.96 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITFT 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)CCC(O)=O INCHI: InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) INCHIKEY: InChIKey=SBPBAQFWLVIOKP-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C4H6O4 RETENTIONTIME: 10.248988 IONMODE: Negative Links: MassBank KNA00526; CAS 110-15-6; CHEBI 15741; KEGG C00042; KNAPSACK C00001205; NIKKAJI J2.879G; PUBCHEM 3344; Comment: PrecursorMz=248.96, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 6 112.8787 30 152.9667 217 154.9784 196 194.299 8 203.7615 12 204.9378 999 NAME: L-(-)-Malic acid; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 133.01 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITFT 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(O)C(O)=O INCHI: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1 INCHIKEY: InChIKey=SBPBAQFWLVIOKP-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C4H6O5 RETENTIONTIME: 5.491342 IONMODE: Negative Links: MassBank KNA00529; CAS 97-67-6; CHEBI 30797; KEGG C00149; KNAPSACK C00001192; NIKKAJI J74.430A; PUBCHEM 3449; Comment: PrecursorMz=133.01, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 3 70.89337 20 86.84527 22 114.9406 999 NAME: 2-Oxoglutaric acid; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 101.02 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)CCC(=O)C(O)=O INCHI: InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10) INCHIKEY: InChIKey=SBPBAQFWLVIOKP-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C5H6O5 RETENTIONTIME: 8.901313 IONMODE: Negative Links: MassBank KNA00531; CAS 328-50-7; CHEBI 30915; KEGG C00026; KNAPSACK C00000769; NIKKAJI J11.847H; PUBCHEM 3328; Comment: PrecursorMz=101.02, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 1 56.96611 999 NAME: 2-Oxoglutaric acid; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 145.01 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITFT 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)CCC(=O)C(O)=O INCHI: InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10) INCHIKEY: InChIKey=SBPBAQFWLVIOKP-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C5H6O5 RETENTIONTIME: 8.896735 IONMODE: Negative Links: MassBank KNA00533; CAS 328-50-7; CHEBI 30915; KEGG C00026; KNAPSACK C00000769; NIKKAJI J11.847H; PUBCHEM 3328; Comment: PrecursorMz=145.01, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 2 56.99548 7 100.8625 999 NAME: L-Cysteine Sulfinic acid; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 152 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITFT 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=SBPBAQFWLVIOKP-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C3H7NO4S RETENTIONTIME: 6.789672 IONMODE: Negative Links: MassBank KNA00535; CAS 1115-65-7; CHEBI 16345; KEGG C00606; NIKKAJI J36.785K; PUBCHEM 3881; Comment: PrecursorMz=152, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 1 87.9239 999 NAME: sn-Glycerol 3-phosphate; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 133.01 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITFT 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=SBPBAQFWLVIOKP-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C3H9O6P RETENTIONTIME: 7.082568 IONMODE: Negative Links: MassBank KNA00539; CAS 17989-41-2; CHEBI 15978; KEGG C00093; KNAPSACK C00007288; NIKKAJI J4.456C; PUBCHEM 3393; Comment: PrecursorMz=133.01, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 3 71.045 26 86.90672 20 114.943 999 NAME: sn-Glycerol 3-phosphate; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 171.01 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITFT 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=SBPBAQFWLVIOKP-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C3H9O6P RETENTIONTIME: 7.073428 IONMODE: Negative Links: MassBank KNA00540; CAS 17989-41-2; CHEBI 15978; KEGG C00093; KNAPSACK C00007288; NIKKAJI J4.456C; PUBCHEM 3393; Comment: PrecursorMz=171.01, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 1 78.78612 999 NAME: sn-Glycerol 3-phosphate; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 343.02 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=SBPBAQFWLVIOKP-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C3H9O6P RETENTIONTIME: 7.07791 IONMODE: Negative Links: MassBank KNA00541; CAS 17989-41-2; CHEBI 15978; KEGG C00093; KNAPSACK C00007288; NIKKAJI J4.456C; PUBCHEM 3393; Comment: PrecursorMz=343.02, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 5 168.9554 13 171.0124 999 251.129 29 297.2337 11 314.9659 11 NAME: cis-Aconitic acid; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 129.02 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([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=SBPBAQFWLVIOKP-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C6H6O6 RETENTIONTIME: 10.990817 IONMODE: Negative Links: MassBank KNA00543; CAS 585-84-2; CHEBI 32805; KEGG C00417; KNAPSACK C00001177; NIKKAJI J37.488A; PUBCHEM 3707; Comment: PrecursorMz=129.02, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 1 84.94823 999 NAME: cis-Aconitic acid; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 173.01 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITFT 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([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=SBPBAQFWLVIOKP-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C6H6O6 RETENTIONTIME: 10.986317 IONMODE: Negative Links: MassBank KNA00544; CAS 585-84-2; CHEBI 32805; KEGG C00417; KNAPSACK C00001177; NIKKAJI J37.488A; PUBCHEM 3707; Comment: PrecursorMz=173.01, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 3 84.96336 69 111.0221 51 128.9768 999 NAME: cis-Aconitic acid; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 174.01 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITFT 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([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=SBPBAQFWLVIOKP-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C6H6O6 RETENTIONTIME: 10.995217 IONMODE: Negative Links: MassBank KNA00545; CAS 585-84-2; CHEBI 32805; KEGG C00417; KNAPSACK C00001177; NIKKAJI J37.488A; PUBCHEM 3707; Comment: PrecursorMz=174.01, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 2 129.0678 226 130.0457 999 NAME: D-Gluconic acid; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 151.03 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: OCC(O)C(O)C(O)C(O)C(O)=O INCHI: InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13) INCHIKEY: InChIKey=SBPBAQFWLVIOKP-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C6H12O7 RETENTIONTIME: 5.72169 IONMODE: Negative Links: MassBank KNA00547; CAS 526-95-4; CHEBI 33198; KEGG C00257; KNAPSACK C00007303; NIKKAJI J3.286G; PUBCHEM 3556; Comment: PrecursorMz=151.03, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 1 107.9748 999 NAME: D-Gluconic acid; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 195.05 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: OCC(O)C(O)C(O)C(O)C(O)=O INCHI: InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13) INCHIKEY: InChIKey=SBPBAQFWLVIOKP-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C6H12O7 RETENTIONTIME: 5.717207 IONMODE: Negative Links: MassBank KNA00548; CAS 526-95-4; CHEBI 33198; KEGG C00257; KNAPSACK C00007303; NIKKAJI J3.286G; PUBCHEM 3556; Comment: PrecursorMz=195.05, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 11 70.90968 2 75.06127 28 84.99924 15 86.86739 25 98.91554 70 111.052 11 128.9395 999 141.0202 8 149.2287 3 159.061 84 177.0143 161 NAME: Citric acid; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 111.01 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITFT 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(O)(CC(O)=O)C(O)=O INCHI: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) INCHIKEY: InChIKey=HRBKVYFZANMGRE-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C6H8O7 RETENTIONTIME: 9.131107 IONMODE: Negative Links: MassBank KNA00551; CAS 77-92-9; CHEBI 30769; KEGG C00158; KNAPSACK C00007619; NIKKAJI J2.824J; PUBCHEM 3458; Comment: PrecursorMz=111.01, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 1 66.90748 999 NAME: Citric acid; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 191.02 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(O)(CC(O)=O)C(O)=O INCHI: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) INCHIKEY: InChIKey=HRBKVYFZANMGRE-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C6H8O7 RETENTIONTIME: 9.126497 IONMODE: Negative Links: MassBank KNA00552; CAS 77-92-9; CHEBI 30769; KEGG C00158; KNAPSACK C00007619; NIKKAJI J2.824J; PUBCHEM 3458; Comment: PrecursorMz=191.02, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 11 84.9333 3 87.01704 12 110.886 999 119.0492 1 129.0131 24 130.899 15 147.1332 1 149.9292 1 150.9175 1 155.0024 4 172.993 280 NAME: L-Homoserine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 118.05 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: 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=HRBKVYFZANMGRE-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C4H9NO3 RETENTIONTIME: 4.679223 IONMODE: Negative Links: MassBank KNA00555; CAS 672-15-1; CHEBI 15699; KEGG C00263; KNAPSACK C00001366; NIKKAJI J9.199E; PUBCHEM 3561; Comment: PrecursorMz=118.05, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 2 97.98604 39 99.91853 999 NAME: Creatine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 130.06 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)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=HRBKVYFZANMGRE-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C4H9N3O2 RETENTIONTIME: 5.017503 IONMODE: Negative Links: MassBank KNA00559; CAS 57-00-1; CHEBI 16919; KEGG C00300; NIKKAJI J9.321A; PUBCHEM 3594; Comment: PrecursorMz=130.06, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 2 87.94714 999 112.0076 1 NAME: Creatine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 261.13 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)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=HRBKVYFZANMGRE-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C4H9N3O2 RETENTIONTIME: 5.021943 IONMODE: Negative Links: MassBank KNA00560; CAS 57-00-1; CHEBI 16919; KEGG C00300; NIKKAJI J9.321A; PUBCHEM 3594; Comment: PrecursorMz=261.13, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 2 87.95364 65 129.9591 999 NAME: Creatine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 392.2 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: 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=HRBKVYFZANMGRE-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C4H9N3O2 RETENTIONTIME: 5.026328 IONMODE: Negative Links: MassBank KNA00561; CAS 57-00-1; CHEBI 16919; KEGG C00300; NIKKAJI J9.321A; PUBCHEM 3594; Comment: PrecursorMz=392.2, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 2 130.1016 86 260.9675 999 NAME: L-Ornithine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 131.08 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[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=HRBKVYFZANMGRE-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C5H12N2O2 RETENTIONTIME: 3.974668 IONMODE: Negative Links: MassBank KNA00563; CAS 70-26-8; CHEBI 15729; KEGG C00077; KNAPSACK C00001384; NIKKAJI J9.177D; PUBCHEM 3377; Comment: PrecursorMz=131.08, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 2 112.9343 999 113.9991 145 NAME: L-Ornithine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 285.15 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: 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=HRBKVYFZANMGRE-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C5H12N2O2 RETENTIONTIME: 3.983425 IONMODE: Negative Links: MassBank KNA00564; CAS 70-26-8; CHEBI 15729; KEGG C00077; KNAPSACK C00001384; NIKKAJI J9.177D; PUBCHEM 3377; Comment: PrecursorMz=285.15, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 3 131.0653 999 171.0186 5 239.0207 146 NAME: L-Ornithine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 287.13 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: 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=HRBKVYFZANMGRE-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C5H12N2O2 RETENTIONTIME: 3.97899 IONMODE: Negative Links: MassBank KNA00565; CAS 70-26-8; CHEBI 15729; KEGG C00077; KNAPSACK C00001384; NIKKAJI J9.177D; PUBCHEM 3377; Comment: PrecursorMz=287.13, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 11 114.0544 20 131.1576 17 171.9791 20 173.1003 771 183.0309 17 203.1913 20 229.1024 706 241.0238 45 252.0137 20 269.2242 999 270.2558 97 NAME: Adenine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 134.05 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT 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=HRBKVYFZANMGRE-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C5H5N5 RETENTIONTIME: 5.471168 IONMODE: Negative Links: MassBank KNA00567; CAS 73-24-5; CHEBI 16708; KEGG C00147; KNAPSACK C00001490; NIKKAJI J5.257D; PUBCHEM 3447; Comment: PrecursorMz=134.05, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 2 106.0685 187 107.0399 999 NAME: Hypoxanthine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 135.03 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: 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=HRBKVYFZANMGRE-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C5H4N4O RETENTIONTIME: 5.494925 IONMODE: Negative Links: MassBank KNA00570; CAS 68-94-0; CHEBI 17368; KEGG C00262; KNAPSACK C00001502; NIKKAJI J1.934H; PUBCHEM 3560; Comment: PrecursorMz=135.03, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 2 91.96152 999 117.1324 20 NAME: Hypoxanthine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 271.07 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: 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=HRBKVYFZANMGRE-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C5H4N4O RETENTIONTIME: 5.499257 IONMODE: Negative Links: MassBank KNA00571; CAS 68-94-0; CHEBI 17368; KEGG C00262; KNAPSACK C00001502; NIKKAJI J1.934H; PUBCHEM 3560; Comment: PrecursorMz=271.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 2 135.0329 999 202.9978 19 NAME: L-Tyrosine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 180.07 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(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=HRBKVYFZANMGRE-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C9H11NO3 RETENTIONTIME: 9.366708 IONMODE: Negative Links: MassBank KNA00573; CAS 60-18-4; CHEBI 17895; KEGG C00082; KNAPSACK C00001397; NIKKAJI J9.173A; PUBCHEM 3382; Comment: PrecursorMz=180.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 7 71.93263 22 74.04616 3 92.97633 101 106.0376 11 118.984 102 135.9841 65 163.0608 999 NAME: L-Tyrosine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 361.14 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: 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=HRBKVYFZANMGRE-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C9H11NO3 RETENTIONTIME: 9.37573 IONMODE: Negative Links: MassBank KNA00574; CAS 60-18-4; CHEBI 17895; KEGG C00082; KNAPSACK C00001397; NIKKAJI J9.173A; PUBCHEM 3382; Comment: PrecursorMz=361.14, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 2 180.051 999 334.0496 41 NAME: L-Tyrosine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 611.14 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: 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=QYPNKSZPJQQLRK-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C9H11NO3 RETENTIONTIME: 9.371002 IONMODE: Negative Links: MassBank KNA00575; CAS 60-18-4; CHEBI 17895; KEGG C00082; KNAPSACK C00001397; NIKKAJI J9.173A; PUBCHEM 3382; Comment: PrecursorMz=611.14, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 19 175.2558 5 176.967 6 178.7901 14 182.1548 6 210.1133 59 236.193 5 254.1475 130 272.1316 428 288.1004 59 304.1472 152 306.1051 999 338.1064 494 353.046 5 464.2285 21 482.2061 505 495.0002 5 543.1954 6 575.1873 5 593.171 233 NAME: DOPA; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 196.06 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([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=QYPNKSZPJQQLRK-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C9H11NO4 RETENTIONTIME: 5.492935 IONMODE: Negative Links: MassBank KNA00577; CAS 59-92-7; CHEBI 15765; KEGG C00355; KNAPSACK C00001357; NIKKAJI J9.225H; PUBCHEM 3648; Comment: PrecursorMz=196.06, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 14 72.02763 27 81.01144 1 91.11302 1 107.1034 3 109.1245 25 122.0107 18 123.1026 15 124.1786 8 125.0337 1 134.1063 85 135.0558 436 150.1385 9 152.0565 419 179.0022 999 NAME: DOPA; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 346.06 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([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=QYPNKSZPJQQLRK-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C9H11NO4 RETENTIONTIME: 5.488815 IONMODE: Negative Links: MassBank KNA00578; CAS 59-92-7; CHEBI 15765; KEGG C00355; KNAPSACK C00001357; NIKKAJI J9.225H; PUBCHEM 3648; Comment: PrecursorMz=346.06, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 14 106.7496 1 133.9848 10 138.9055 11 151.039 119 153.2119 1 163.2791 1 164.8817 2 175.1034 1 193.0057 68 210.9139 999 211.5618 4 213.8612 3 248.3371 1 328.1264 3 NAME: DOPA; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 393.13 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)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=QYPNKSZPJQQLRK-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C9H11NO4 RETENTIONTIME: 5.497272 IONMODE: Negative Links: MassBank KNA00579; CAS 59-92-7; CHEBI 15765; KEGG C00355; KNAPSACK C00001357; NIKKAJI J9.225H; PUBCHEM 3648; Comment: PrecursorMz=393.13, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 5 135.0181 17 152.0636 10 179.0313 28 196.067 999 374.8783 1 NAME: Inosine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 135.03 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(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=QYPNKSZPJQQLRK-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C10H12N4O5 RETENTIONTIME: 5.700965 IONMODE: Negative Links: MassBank KNA00581; CAS 58-63-9; CHEBI 17596; KEGG C00294; KNAPSACK C00019692; NIKKAJI J1.388I; PUBCHEM 3588; Comment: PrecursorMz=135.03, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 4 64.75121 20 91.91894 999 107.9949 198 116.8132 10 NAME: Inosine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 267.07 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](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=QYPNKSZPJQQLRK-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C10H12N4O5 RETENTIONTIME: 5.696392 IONMODE: Negative Links: MassBank KNA00582; CAS 58-63-9; CHEBI 17596; KEGG C00294; KNAPSACK C00019692; NIKKAJI J1.388I; PUBCHEM 3588; Comment: PrecursorMz=267.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 6 92.0935 10 108.0435 4 134.9825 999 149.0779 1 177.083 5 249.0862 1 NAME: L-Glutathione (oxidized form); LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 306.08 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=QYPNKSZPJQQLRK-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C20H32N6O12S2 RETENTIONTIME: 8.898653 IONMODE: Negative Links: MassBank KNA00585; CAS 27025-41-8; CHEBI 17858; KEGG C00127; NIKKAJI J415.688I; PUBCHEM 3427; Comment: PrecursorMz=306.08, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 38 99.10815 2 116.0849 3 128.1385 107 129.9977 1 135.1818 1 143.1191 119 145.1786 4 146.1713 9 153.1815 2 160.0294 113 161.1372 1 162.1193 1 166.2113 1 167.1605 10 169.0892 2 170.0879 3 171.0718 15 175.1496 1 177.0585 95 179.0999 128 185.158 13 187.3302 1 192.1532 1 197.2566 16 210.1732 65 213.2067 20 226.2931 1 228.2563 9 231.1781 11 236.2415 8 242.2505 16 244.3277 1 254.1268 999 272.044 912 272.8904 1 286.4971 1 287.9819 615 288.5948 2 NAME: L-Glutathione (oxidized form); LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 611.15 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)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=QYPNKSZPJQQLRK-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C20H32N6O12S2 RETENTIONTIME: 8.895312 IONMODE: Negative Links: MassBank KNA00587; CAS 27025-41-8; CHEBI 17858; KEGG C00127; NIKKAJI J415.688I; PUBCHEM 3427; Comment: PrecursorMz=611.15, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 29 177.1132 1 179.1413 33 183.2905 1 185.0575 4 192.1109 4 193.2802 1 197.176 7 210.1872 33 226.227 3 229.1757 1 236.0636 2 254.1318 150 272.1114 399 286.1589 8 288.2193 62 304.1718 158 306.1223 999 320.0985 6 338.0272 434 352.9922 1 361.186 1 464.1371 14 482.1564 411 482.7667 2 531.3383 1 536.1121 1 575.1191 8 593.165 189 594.3268 1 NAME: Guanosine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 282.08 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(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=QYPNKSZPJQQLRK-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C10H13N5O5 RETENTIONTIME: 5.511212 IONMODE: Negative Links: MassBank KNA00590; CAS 118-00-3; CHEBI 16750; KEGG C00387; KNAPSACK C00019679; NIKKAJI J10.076E; PUBCHEM 3677; Comment: PrecursorMz=282.08, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 4 107.0078 3 108.0556 2 133.1237 59 149.9944 999 NAME: 3',5'-Cyclic AMP; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 134.05 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(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=QYPNKSZPJQQLRK-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C10H12N5O6P RETENTIONTIME: 9.795875 IONMODE: Negative Links: MassBank KNA00593; CAS 60-92-4; CHEBI 17489; KEGG C00575; KNAPSACK C00001497; NIKKAJI J4.811I; PUBCHEM 3854; Comment: PrecursorMz=134.05, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 3 92.01404 122 107.0354 999 134.0609 13 NAME: 3',5'-Cyclic AMP; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 328.04 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: 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=QYPNKSZPJQQLRK-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C10H12N5O6P RETENTIONTIME: 9.792667 IONMODE: Negative Links: MassBank KNA00594; CAS 60-92-4; CHEBI 17489; KEGG C00575; KNAPSACK C00001497; NIKKAJI J4.811I; PUBCHEM 3854; Comment: PrecursorMz=328.04, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 6 97.03098 2 107.0634 25 133.9643 999 134.9888 1 174.9494 1 192.9767 20 NAME: 3',5'-Cyclic AMP; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 657.1 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=FNCMBMZOZQAWJA-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C10H12N5O6P RETENTIONTIME: 9.799582 IONMODE: Negative Links: MassBank KNA00595; CAS 60-92-4; CHEBI 17489; KEGG C00575; KNAPSACK C00001497; NIKKAJI J4.811I; PUBCHEM 3854; Comment: PrecursorMz=657.1, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 1 328.0722 999 NAME: AMP; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 346.06 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=FNCMBMZOZQAWJA-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C10H14N5O7P RETENTIONTIME: 8.87629 IONMODE: Negative Links: MassBank KNA00597; CAS 61-19-8; CHEBI 16027; KEGG C00020; KNAPSACK C00019347; NIKKAJI J4.814C; PUBCHEM 3322; Comment: PrecursorMz=346.06, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 6 134.0199 14 138.8643 17 151.0103 125 175.1155 3 192.9996 63 210.9611 999 NAME: AMP; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 693.12 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(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=FNCMBMZOZQAWJA-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C10H14N5O7P RETENTIONTIME: 8.882728 IONMODE: Negative Links: MassBank KNA00599; CAS 61-19-8; CHEBI 16027; KEGG C00020; KNAPSACK C00019347; NIKKAJI J4.814C; PUBCHEM 3322; Comment: PrecursorMz=693.12, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 5 211.1148 5 328.1527 5 346.041 999 346.6807 1 426.1268 86 NAME: NAD+; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 540.05 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(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=FNCMBMZOZQAWJA-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C21H28N7O14P2 RETENTIONTIME: 8.867368 IONMODE: Negative Links: MassBank KNA00601; CAS 53-84-9; CHEBI 15846; KEGG C00003; KNAPSACK C00007256; NIKKAJI J136.554A; PUBCHEM 3305; Comment: PrecursorMz=540.05, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 29 158.9662 45 171.1181 1 175.0444 13 177.0271 1 181.2225 1 193.0558 12 211.0768 39 227.0438 1 255.0111 4 273.1039 374 291.1791 7 328.1507 994 346.0817 586 387.9844 8 400.122 8 405.0605 8 408.0521 698 412.1382 1 422.897 1 426.0286 999 426.7159 3 442.1799 51 450.0663 1 460.1862 1 466.2319 1 467.8116 2 480.1867 11 492.2424 1 522.1253 42 NAME: NAD+; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 620.02 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(=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=FNCMBMZOZQAWJA-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C21H28N7O14P2 RETENTIONTIME: 8.87088 IONMODE: Negative Links: MassBank KNA00602; CAS 53-84-9; CHEBI 15846; KEGG C00003; KNAPSACK C00007256; NIKKAJI J136.554A; PUBCHEM 3305; Comment: PrecursorMz=620.02, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 41 175.1862 4 176.9931 7 193.1148 1 211.2537 1 214.1432 3 221.1009 1 237.1255 1 239.0169 3 255.0763 20 273.1427 208 291.1713 37 310.2729 3 328.304 52 335.0938 1 346.2539 25 353.0575 48 370.1688 1 371.1167 59 387.1481 7 390.205 17 408.1209 999 424.2653 5 426.2077 141 449.1326 1 467.1407 24 468.2952 4 470.1603 5 485.0708 175 485.6882 1 488.1072 149 488.7793 1 498.1426 1 504.1953 16 506.0565 435 506.6984 2 522.1378 343 540.0601 45 560.1121 3 584.1624 39 601.9951 615 602.6672 1 NAME: NAD+; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 742.07 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)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=FNCMBMZOZQAWJA-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C21H28N7O14P2 RETENTIONTIME: 8.874092 IONMODE: Negative Links: MassBank KNA00603; CAS 53-84-9; CHEBI 15846; KEGG C00003; KNAPSACK C00007256; NIKKAJI J136.554A; PUBCHEM 3305; Comment: PrecursorMz=742.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 14 297.0272 1 329.1537 1 395.1882 3 408.0526 3 425.9824 3 466.9221 1 522.8916 1 602.0226 8 607.1943 5 620.0695 999 620.7735 2 644.071 1 662.2414 1 724.2136 2 NAME: Acetyl-CoA; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 134.05 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: 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=FNCMBMZOZQAWJA-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C23H38N7O17P3S RETENTIONTIME: 13.816397 IONMODE: Negative Links: MassBank KNA00605; CAS 72-89-9; CHEBI 15351; KEGG C00024; KNAPSACK C00007259; NIKKAJI J192.549K; PUBCHEM 3326; Comment: PrecursorMz=134.05, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 1 107.0354 999 NAME: Acetyl-CoA; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 808.12 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: 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=FNCMBMZOZQAWJA-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C23H38N7O17P3S RETENTIONTIME: 13.811363 IONMODE: Negative Links: MassBank KNA00606; CAS 72-89-9; CHEBI 15351; KEGG C00024; KNAPSACK C00007259; NIKKAJI J192.549K; PUBCHEM 3326; Comment: PrecursorMz=808.12, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 66 243.1871 1 254.9943 3 261.2175 2 271.0763 42 273.1621 64 288.1175 1 289.3696 2 291.1406 5 305.327 10 310.2412 2 321.3318 1 323.2791 1 328.2226 95 339.2059 26 346.1532 3 353.1068 5 357.2438 1 360.3089 1 367.2773 10 371.1028 5 381.1782 134 383.4125 1 385.2345 12 390.2375 1 399.2574 11 401.1984 3 408.0679 762 408.7048 2 419.1977 15 426.1447 428 443.2084 64 450.0778 4 461.114 999 461.7812 3 468.1713 2 470.3085 1 479.1694 152 483.0518 2 488.1249 30 506.1064 29 510.2552 27 516.3187 1 520.1574 4 541.0672 29 554.1963 1 559.2492 2 575.2252 18 590.1279 3 592.9717 1 600.1016 1 618.0927 108 650.3724 1 655.0353 18 655.6414 1 673.1127 279 689.1155 4 708.1665 1 710.2193 204 728.1458 260 728.7761 2 732.1372 1 748.1774 5 767.7441 1 772.1505 1 790.1896 248 798.8939 1 NAME: Acetyl-CoA; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 809.12 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: 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=FNCMBMZOZQAWJA-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C23H38N7O17P3S RETENTIONTIME: 13.820738 IONMODE: Negative Links: MassBank KNA00607; CAS 72-89-9; CHEBI 15351; KEGG C00024; KNAPSACK C00007259; NIKKAJI J192.549K; PUBCHEM 3326; Comment: PrecursorMz=809.12, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 94 255.093 1 261.206 6 262.2132 1 270.1826 4 271.1454 33 273.0221 56 274.2488 1 279.0631 1 288.1608 1 289.1758 1 290.2036 1 291.2126 6 292.1799 1 305.2997 6 310.2328 2 321.1227 2 328.2032 97 329.1791 5 339.314 24 340.296 2 346.185 2 351.0872 2 353.0973 5 357.3943 4 360.1559 1 361.2515 1 367.222 8 371.0919 4 381.2273 122 382.3344 9 385.2593 10 386.2346 1 399.3314 12 400.3284 1 401.3192 5 408.0853 786 409.1766 50 419.0603 19 420.2384 1 426.1077 408 427.1452 26 443.2975 51 444.2747 7 450.2286 4 451.1854 1 461.0621 999 462.0806 97 468.0406 3 479.1887 127 480.2334 12 488.041 34 506.1001 30 507.1597 1 510.1154 29 511.2691 3 516.3369 1 520.2328 1 531.8546 1 541.2308 27 542.1647 2 559.0562 2 575.1337 14 576.2551 2 600.2835 2 601.3242 1 618.098 121 619.2038 16 635.278 1 648.2884 1 655.1031 12 656.1128 2 660.6034 1 673.1265 264 674.1815 27 677.9637 1 689.1884 3 692.2763 2 707.0604 1 710.1895 172 711.1454 25 716.122 1 728.1026 215 729.1849 39 732.1686 5 741.0986 1 747.8278 1 748.9427 1 759.9047 1 766.0584 1 767.2832 1 790.0432 227 791.0688 42 799.2503 1 800.0546 1 NAME: NADP+; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 540.05 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=FNCMBMZOZQAWJA-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C21H29N7O17P3 RETENTIONTIME: 8.911615 IONMODE: Negative Links: MassBank KNA00609; CAS 53-59-8; CHEBI 18009; KEGG C00006; NIKKAJI J247.824B; PUBCHEM 3308; Comment: PrecursorMz=540.05, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 27 158.9769 45 175.0229 14 193.1934 10 210.9831 30 214.1614 3 243.0172 1 255.0804 9 273.1023 365 291.1779 10 307.018 1 310.1361 1 328.0931 915 346.1208 548 346.9959 1 388.1053 3 400.1536 2 405.0927 14 408.0315 699 412.3734 1 424.3879 1 426.0994 999 442.1923 53 459.9975 1 468.2114 1 480.1837 12 492.1759 1 522.1049 24 NAME: NADP+; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 620.02 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(=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=FNCMBMZOZQAWJA-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C21H29N7O17P3 RETENTIONTIME: 8.904257 IONMODE: Negative Links: MassBank KNA00610; CAS 53-59-8; CHEBI 18009; KEGG C00006; NIKKAJI J247.824B; PUBCHEM 3308; Comment: PrecursorMz=620.02, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 39 175.1467 5 177.0865 8 193.1593 3 211.1409 1 214.2122 3 239.0359 3 255.0057 21 273.1238 219 291.1563 45 310.3116 4 328.213 50 335.1649 2 346.1878 22 353.138 55 369.1521 2 371.1512 56 387.2275 6 390.2155 14 408.0444 999 408.6851 3 424.3389 2 426.1407 143 448.9685 1 467.009 28 468.1522 2 470.1857 2 474.286 1 485.1851 191 488.045 154 488.6888 1 504.1776 16 506.0655 460 522.1533 343 522.7576 1 540.0859 38 560.1402 1 584.179 51 602.0346 618 602.6765 2 NAME: NADP+; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 742.07 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)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=FNCMBMZOZQAWJA-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C21H29N7O17P3 RETENTIONTIME: 8.907443 IONMODE: Negative Links: MassBank KNA00611; CAS 53-59-8; CHEBI 18009; KEGG C00006; NIKKAJI J247.824B; PUBCHEM 3308; Comment: PrecursorMz=742.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 6 395.2626 1 408.1456 2 602.1479 11 620.0509 999 620.6904 5 724.2724 1 NAME: FAD; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 437.09 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: 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=FNCMBMZOZQAWJA-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C27H33N9O15P2 RETENTIONTIME: 14.767588 IONMODE: Negative Links: MassBank KNA00613; CAS 146-14-5; CHEBI 16238; KEGG C00016; KNAPSACK C00001500; NIKKAJI J39.053D; PUBCHEM 3318; Comment: PrecursorMz=437.09, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 12 135.0317 5 162.899 123 180.9723 999 195.0097 257 198.2169 6 241.0625 321 243.0725 61 255.157 22 297.18 7 339.1708 105 394.3072 11 419.2173 53 NAME: FAD; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 784.15 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(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=FNCMBMZOZQAWJA-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C27H33N9O15P2 RETENTIONTIME: 14.76021 IONMODE: Negative Links: MassBank KNA00614; CAS 146-14-5; CHEBI 16238; KEGG C00016; KNAPSACK C00001500; NIKKAJI J39.053D; PUBCHEM 3318; Comment: PrecursorMz=784.15, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 17 241.1956 7 255.1712 3 273.0764 1 339.2205 1 346.015 390 408.1672 9 419.2366 5 426.1035 1 437.136 999 437.7579 2 455.1157 3 517.0748 23 517.6851 1 528.0562 2 542.165 7 686.312 2 766.1419 2 NAME: FAD; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 785.15 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(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=HOKKPVIRMVDYPB-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C27H33N9O15P2 RETENTIONTIME: 14.763632 IONMODE: Negative Links: MassBank KNA00615; CAS 146-14-5; CHEBI 16238; KEGG C00016; KNAPSACK C00001500; NIKKAJI J39.053D; PUBCHEM 3318; Comment: PrecursorMz=785.15, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 19 241.3001 6 255.2023 3 273.1731 1 339.3287 1 346.1372 371 347.2527 7 394.3272 1 408.1661 11 419.2383 2 437.0583 999 438.1538 32 455.2498 3 468.1334 1 517.087 28 517.8538 1 528.2479 1 542.1882 6 686.3536 2 766.2612 4 NAME: NADH; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 408.01 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITFT 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=HOKKPVIRMVDYPB-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C21H29N7O14P2 RETENTIONTIME: 9.573688 IONMODE: Negative Links: MassBank KNA00617; CAS 58-68-4; CHEBI 16908; KEGG C00004; KNAPSACK C00019343; NIKKAJI J213.546I; PUBCHEM 3306; Comment: PrecursorMz=408.01, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 11 158.9215 145 175.0138 35 177.0537 2 214.2377 10 226.9149 1 255.2322 2 272.9217 999 273.9437 2 310.009 10 328.1034 7 389.7404 1 NAME: NADH; 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)=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=HOKKPVIRMVDYPB-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C21H29N7O14P2 RETENTIONTIME: 9.565262 IONMODE: Negative Links: MassBank KNA00618; CAS 58-68-4; CHEBI 16908; KEGG C00004; KNAPSACK C00019343; NIKKAJI J213.546I; PUBCHEM 3306; Comment: PrecursorMz=664.12, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 29 210.9813 6 214.1274 2 255.1059 2 272.9702 175 281.1525 1 299.2163 22 317.1443 12 328.1089 126 335.2031 40 346.1237 308 397.1268 998 400.131 6 403.1555 1 408.0316 999 415.0857 6 424.3463 1 426.0014 23 431.1619 3 442.1739 2 452.3463 1 468.2297 2 480.2903 1 497.9983 9 529.1998 14 539.9248 1 566.1994 13 584.1843 4 621.1962 1 646.2942 1 NAME: NADH; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 665.12 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)=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=HOKKPVIRMVDYPB-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C21H29N7O14P2 RETENTIONTIME: 9.568987 IONMODE: Negative Links: MassBank KNA00619; CAS 58-68-4; CHEBI 16908; KEGG C00004; KNAPSACK C00019343; NIKKAJI J213.546I; PUBCHEM 3306; Comment: PrecursorMz=665.12, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 50 211.1841 7 211.9742 2 214.1947 2 246.175 1 255.0398 2 256.9973 1 272.9609 183 274.0147 31 281.3512 1 299.1889 24 300.2183 11 307.2089 1 317.2879 12 318.1905 4 328.1176 121 329.2024 47 333.4926 1 335.1377 38 336.1953 18 346.1528 291 347.2351 130 379.288 2 397.0539 919 398.0783 438 400.1509 4 401.123 1 408.0313 999 409.0674 419 415.0643 3 415.9868 1 426.1023 15 427.0457 11 431.138 1 432.1017 3 468.3568 1 469.0496 2 498.0246 9 499.1188 4 511.0131 1 512.3637 1 529.1154 10 530.0857 6 535.2134 1 566.3594 10 567.3491 10 584.2638 1 585.2909 6 622.3713 2 646.4803 1 647.2501 1 NAME: Cytidine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 242.08 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)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=HOKKPVIRMVDYPB-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C9H13N3O5 RETENTIONTIME: 5.457065 IONMODE: Negative Links: MassBank KNA00621; CAS 65-46-3; CHEBI 17562; KEGG C00475; NIKKAJI J4.837B; PUBCHEM 3758; Comment: PrecursorMz=242.08, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 21 81.01814 6 91.01388 172 101.0094 1 108.9003 999 109.9383 384 126.0617 44 132.8645 1 133.8839 1 139.1792 1 150.1253 1 150.95 1 152.0647 246 153.414 1 154.1901 2 164.0449 2 169.184 1 181.0204 9 182.0252 20 197.0087 1 199.1024 36 224.203 6 NAME: Cytidine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 288.08 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)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=HOKKPVIRMVDYPB-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C9H13N3O5 RETENTIONTIME: 5.46146 IONMODE: Negative Links: MassBank KNA00622; CAS 65-46-3; CHEBI 17562; KEGG C00475; NIKKAJI J4.837B; PUBCHEM 3758; Comment: PrecursorMz=288.08, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 1 242.0328 999 NAME: S-Adenosyl-L-homocysteine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 134.05 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@@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=HOKKPVIRMVDYPB-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C14H20N6O5S RETENTIONTIME: 5.48267 IONMODE: Negative Links: MassBank KNA00625; CAS 979-92-0; CHEBI 16680; KEGG C00021; KNAPSACK C00007230; NIKKAJI J14.397I; PUBCHEM 3323; Comment: PrecursorMz=134.05, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 3 91.99161 89 107.0293 999 134.1806 16 NAME: S-Adenosyl-L-homocysteine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 383.11 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(=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=HOKKPVIRMVDYPB-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C14H20N6O5S RETENTIONTIME: 5.479308 IONMODE: Negative Links: MassBank KNA00626; CAS 979-92-0; CHEBI 16680; KEGG C00021; KNAPSACK C00007230; NIKKAJI J14.397I; PUBCHEM 3323; Comment: PrecursorMz=383.11, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 21 113.0673 1 116.0792 2 126.0555 5 129.0048 36 129.9333 1 131.0744 4 132.0857 4 133.9575 999 142.0402 3 144.0728 8 146.9308 4 148.1672 1 154.0295 13 158.0925 2 167.9407 1 169.9871 1 176.0176 93 188.0237 245 230.0381 2 248.1059 217 282.0643 25 NAME: S-Adenosyl-L-homocysteine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 767.24 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITFT 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=HOKKPVIRMVDYPB-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C14H20N6O5S RETENTIONTIME: 5.486872 IONMODE: Negative Links: MassBank KNA00627; CAS 979-92-0; CHEBI 16680; KEGG C00021; KNAPSACK C00007230; NIKKAJI J14.397I; PUBCHEM 3323; Comment: PrecursorMz=767.24, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 2 247.9742 5 383.105 999 NAME: L-Glutamine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 145.06 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)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=HOKKPVIRMVDYPB-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C5H10N2O3 RETENTIONTIME: 4.69354 IONMODE: Negative Links: MassBank KNA00629; CAS 56-85-9; CHEBI 18050; KEGG C00064; KNAPSACK C00001359; NIKKAJI J9.170G; PUBCHEM 3364; Comment: PrecursorMz=145.06, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 5 83.86577 2 101.1091 2 108.993 99 126.9347 999 128.0373 153 NAME: L-Glutamine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 291.13 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)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=HOKKPVIRMVDYPB-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C5H10N2O3 RETENTIONTIME: 4.69785 IONMODE: Negative Links: MassBank KNA00630; CAS 56-85-9; CHEBI 18050; KEGG C00064; KNAPSACK C00001359; NIKKAJI J9.170G; PUBCHEM 3364; Comment: PrecursorMz=291.13, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 1 145.066 999 NAME: L-Tryptophan; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 203.08 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)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=HOKKPVIRMVDYPB-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C11H12N2O2 RETENTIONTIME: 13.952498 IONMODE: Negative Links: MassBank KNA00633; CAS 73-22-3; CHEBI 16828; KEGG C00078; KNAPSACK C00001396; NIKKAJI J9.181B; PUBCHEM 3378; Comment: PrecursorMz=203.08, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 14 72.02068 2 73.92183 22 78.87139 1 115.9322 369 128.0777 3 129.0707 1 130.0462 9 131.9547 2 141.9777 165 157.1504 5 159.0876 999 173.0524 22 185.0678 6 186.1503 90 NAME: L-Tryptophan; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 407.17 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)[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=HOKKPVIRMVDYPB-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C11H12N2O2 RETENTIONTIME: 13.956808 IONMODE: Negative Links: MassBank KNA00634; CAS 73-22-3; CHEBI 16828; KEGG C00078; KNAPSACK C00001396; NIKKAJI J9.181B; PUBCHEM 3378; Comment: PrecursorMz=407.17, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 3 203.1048 999 273.0471 10 361.0398 5 NAME: L-Tryptophan; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 429.15 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)[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=HOKKPVIRMVDYPB-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C11H12N2O2 RETENTIONTIME: 13.961258 IONMODE: Negative Links: MassBank KNA00635; CAS 73-22-3; CHEBI 16828; KEGG C00078; KNAPSACK C00001396; NIKKAJI J9.181B; PUBCHEM 3378; Comment: PrecursorMz=429.15, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 10 128.0398 2 130.1214 17 142.1273 9 159.1255 9 173.2256 2 195.151 2 203.1463 297 225.0943 999 385.3931 3 410.7458 2 NAME: D-Gluconic acid; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 150.04 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: OCC(O)C(O)C(O)C(O)C(O)=O INCHI: InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13) INCHIKEY: InChIKey=LEZHOZPJYAQQNU-UVTDQMKNSA-N COLLISIONENERGY: 35 FORMULA: C6H12O7 RETENTIONTIME: 5.465665 IONMODE: Negative Links: MassBank KNA00637; CAS 526-95-4; CHEBI 33198; KEGG C00257; KNAPSACK C00007303; NIKKAJI J3.286G; PUBCHEM 3556; Comment: PrecursorMz=150.04, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 6 81.95468 2 107.0433 46 108.066 25 126.0558 1 132.9525 999 149.9977 1 NAME: D-Gluconic acid; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 195.05 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: OCC(O)C(O)C(O)C(O)C(O)=O INCHI: InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13) INCHIKEY: InChIKey=LEZHOZPJYAQQNU-UVTDQMKNSA-N COLLISIONENERGY: 35 FORMULA: C6H12O7 RETENTIONTIME: 5.470082 IONMODE: Negative Links: MassBank KNA00638; CAS 526-95-4; CHEBI 33198; KEGG C00257; KNAPSACK C00007303; NIKKAJI J3.286G; PUBCHEM 3556; Comment: PrecursorMz=195.05, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 18 57.0602 1 58.99086 1 71.01971 2 74.9072 36 79.02048 1 84.96408 15 86.91647 22 89.07536 3 96.82458 2 98.9577 74 111.0102 8 128.9515 999 130.9348 2 140.9902 14 149.0567 2 151.0327 1 159.0167 110 177.0536 160 NAME: Guanine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 150.04 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: 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=LEZHOZPJYAQQNU-UVTDQMKNSA-N COLLISIONENERGY: 35 FORMULA: C5H5N5O RETENTIONTIME: 5.465665 IONMODE: Negative Links: MassBank KNA00641; CAS 73-40-5; CHEBI 16235; KEGG C00242; KNAPSACK C00001501; NIKKAJI J9.344K; PUBCHEM 3541; Comment: PrecursorMz=150.04, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 6 81.95468 2 107.0433 46 108.066 25 126.0558 1 132.9525 999 149.9977 1 NAME: Guanine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 301.09 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(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=LEZHOZPJYAQQNU-UVTDQMKNSA-N COLLISIONENERGY: 35 FORMULA: C5H5N5O RETENTIONTIME: 5.474478 IONMODE: Negative Links: MassBank KNA00643; CAS 73-40-5; CHEBI 16235; KEGG C00242; KNAPSACK C00001501; NIKKAJI J9.344K; PUBCHEM 3541; Comment: PrecursorMz=301.09, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 2 133.0641 13 150.0237 999 NAME: FAD; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 437.09 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: 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=LEZHOZPJYAQQNU-UVTDQMKNSA-N COLLISIONENERGY: 35 FORMULA: C27H33N9O15P2 RETENTIONTIME: 14.714803 IONMODE: Negative Links: MassBank KNA00645; CAS 146-14-5; CHEBI 16238; KEGG C00016; KNAPSACK C00001500; NIKKAJI J39.053D; PUBCHEM 3318; Comment: PrecursorMz=437.09, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 15 162.9908 142 177.1675 5 181.0005 999 192.8909 2 195.1237 276 198.0956 5 241.1458 395 243.2424 81 255.1934 15 296.2791 1 297.2188 9 321.2628 7 339.1314 92 394.1825 10 419.2657 20 NAME: FAD; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 784.15 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(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=LEZHOZPJYAQQNU-UVTDQMKNSA-N COLLISIONENERGY: 35 FORMULA: C27H33N9O15P2 RETENTIONTIME: 14.70792 IONMODE: Negative Links: MassBank KNA00646; CAS 146-14-5; CHEBI 16238; KEGG C00016; KNAPSACK C00001500; NIKKAJI J39.053D; PUBCHEM 3318; Comment: PrecursorMz=784.15, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 12 241.2142 6 255.1603 2 346.2345 364 408.1468 10 419.1844 3 437.209 999 455.0758 3 517.0608 27 528.0678 2 542.1777 7 686.2618 2 766.2223 5 NAME: FAD; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 785.15 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(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=LEZHOZPJYAQQNU-UVTDQMKNSA-N COLLISIONENERGY: 35 FORMULA: C27H33N9O15P2 RETENTIONTIME: 14.711223 IONMODE: Negative Links: MassBank KNA00647; CAS 146-14-5; CHEBI 16238; KEGG C00016; KNAPSACK C00001500; NIKKAJI J39.053D; PUBCHEM 3318; Comment: PrecursorMz=785.15, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 17 241.2175 7 255.2382 3 273.1356 1 346.2206 355 347.2792 6 408.2572 9 419.3448 3 437.1118 999 438.2221 22 455.1915 3 517.0898 28 518.1243 1 528.12 1 542.2363 6 543.337 1 686.2563 1 766.2537 4 NAME: L-(-)-Threonine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 118.05 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=LEZHOZPJYAQQNU-UVTDQMKNSA-N COLLISIONENERGY: 35 FORMULA: C4H9NO3 RETENTIONTIME: 4.761737 IONMODE: Negative Links: MassBank KNA00649; CAS 72-19-5; CHEBI 16857; KEGG C00188; KNAPSACK C00001394; NIKKAJI J21.883I; PUBCHEM 3488; Comment: PrecursorMz=118.05, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 2 71.93988 22 73.97616 999 NAME: L-Carnosine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 225.1 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(=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=LEZHOZPJYAQQNU-UVTDQMKNSA-N COLLISIONENERGY: 35 FORMULA: C9H14N4O3 RETENTIONTIME: 3.997605 IONMODE: Negative Links: MassBank KNA00653; CAS 305-84-0; CHEBI 15727; KEGG C00386; NIKKAJI J5.496H; PUBCHEM 3676; Comment: PrecursorMz=225.1, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 18 88.03955 34 93.1037 1 110.0619 57 127.1344 1 134.0744 2 136.0816 3 137.0899 6 139.1754 1 146.0311 4 152.2021 2 153.9993 999 157.0176 1 161.1019 4 163.0066 303 164.0456 4 181.0633 49 207.1279 53 208.1835 10 NAME: D-Ribose 5-phosphate; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 229.01 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITFT 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(O1)[C@H](O)[C@H](O)[C@H]1COP(O)(O)=O INCHI: InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5?/m1/s1 INCHIKEY: InChIKey=LEZHOZPJYAQQNU-UVTDQMKNSA-N COLLISIONENERGY: 35 FORMULA: C5H11O8P RETENTIONTIME: 6.802423 IONMODE: Negative Links: MassBank KNA00657; CAS 4300-28-1; CHEBI 17797; KEGG C00117; KNAPSACK C00007473; NIKKAJI J205.693C; PUBCHEM 3417; Comment: PrecursorMz=229.01, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 10 78.81479 124 96.81485 999 139.0422 73 169.0235 23 170.9723 7 187.1027 1 192.9411 24 198.9794 3 200.8439 4 210.9915 28 NAME: D-Ribose 5-phosphate; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 459.03 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(O1)[C@H](O)[C@H](O)[C@H]1COP(O)(O)=O INCHI: InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5?/m1/s1 INCHIKEY: InChIKey=LEZHOZPJYAQQNU-UVTDQMKNSA-N COLLISIONENERGY: 35 FORMULA: C5H11O8P RETENTIONTIME: 6.806757 IONMODE: Negative Links: MassBank KNA00658; CAS 4300-28-1; CHEBI 17797; KEGG C00117; KNAPSACK C00007473; NIKKAJI J205.693C; PUBCHEM 3417; Comment: PrecursorMz=459.03, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 8 139.0279 5 168.9945 3 193.0791 2 211.1148 4 228.9755 999 230.464 1 308.8992 66 441.33 1 NAME: D-Ribose 5-phosphate; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 689.05 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(O1)[C@H](O)[C@H](O)[C@H]1COP(O)(O)=O INCHI: InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5?/m1/s1 INCHIKEY: InChIKey=LEZHOZPJYAQQNU-UVTDQMKNSA-N COLLISIONENERGY: 35 FORMULA: C5H11O8P RETENTIONTIME: 6.81126 IONMODE: Negative Links: MassBank KNA00659; CAS 4300-28-1; CHEBI 17797; KEGG C00117; KNAPSACK C00007473; NIKKAJI J205.693C; PUBCHEM 3417; Comment: PrecursorMz=689.05, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 1 459.0696 999 NAME: L-Tyrosine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 180.07 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(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=LEZHOZPJYAQQNU-UVTDQMKNSA-N COLLISIONENERGY: 35 FORMULA: C9H11NO3 RETENTIONTIME: 5.744475 IONMODE: Negative Links: MassBank KNA00661; CAS 60-18-4; CHEBI 17895; KEGG C00082; KNAPSACK C00001397; NIKKAJI J9.173A; PUBCHEM 3382; Comment: PrecursorMz=180.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 7 71.97208 14 74.22255 6 92.9677 110 106.1652 7 118.9511 148 136.0349 88 163.0126 999 NAME: L-Tyrosine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 361.14 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: 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=LEZHOZPJYAQQNU-UVTDQMKNSA-N COLLISIONENERGY: 35 FORMULA: C9H11NO3 RETENTIONTIME: 5.753303 IONMODE: Negative Links: MassBank KNA00662; CAS 60-18-4; CHEBI 17895; KEGG C00082; KNAPSACK C00001397; NIKKAJI J9.173A; PUBCHEM 3382; Comment: PrecursorMz=361.14, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 2 180.0002 999 332.238 8 NAME: L-Tyrosine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 529.95 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: 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=ADWTYURAFSWNSU-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C9H11NO3 RETENTIONTIME: 5.748747 IONMODE: Negative Links: MassBank KNA00663; CAS 60-18-4; CHEBI 17895; KEGG C00082; KNAPSACK C00001397; NIKKAJI J9.173A; PUBCHEM 3382; Comment: PrecursorMz=529.95, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 22 263.7715 6 280.9161 174 296.7898 5 315.0189 4 321.1234 12 322.0532 69 323.0347 13 336.9817 90 364.9279 37 366.0969 6 378.8894 11 394.9218 261 395.7926 5 397.8591 11 432.2449 6 462.5912 4 481.0841 3 512.0283 999 513.0965 27 521.104 3 530.0827 188 531.3237 4 NAME: NADH; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 397.02 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(=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=ADWTYURAFSWNSU-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C21H29N7O14P2 RETENTIONTIME: 9.530022 IONMODE: Negative Links: MassBank KNA00665; CAS 58-68-4; CHEBI 16908; KEGG C00004; KNAPSACK C00019343; NIKKAJI J213.546I; PUBCHEM 3306; Comment: PrecursorMz=397.02, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 25 147.0219 9 158.8401 958 163.0506 6 171.9302 3 174.8829 162 176.9673 695 193.0338 8 213.0945 5 226.8232 2 230.9035 25 238.4186 2 245.081 43 255.0605 21 256.0141 24 257.0284 22 269.2001 8 273.0277 275 281.0911 35 282.2447 9 299.0686 999 300.2689 3 317.0272 47 354.0986 13 361.438 2 379.1223 42 NAME: NADH; 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)=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=ADWTYURAFSWNSU-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C21H29N7O14P2 RETENTIONTIME: 9.523295 IONMODE: Negative Links: MassBank KNA00666; CAS 58-68-4; CHEBI 16908; KEGG C00004; KNAPSACK C00019343; NIKKAJI J213.546I; PUBCHEM 3306; Comment: PrecursorMz=664.12, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 33 211.1534 9 214.1127 1 245.1955 1 255.0435 2 273.0703 168 281.2274 1 291.2295 1 299.1851 22 306.9381 1 310.2253 1 317.2384 12 328.1133 147 335.1458 41 336.0652 1 346.2061 304 379.1362 1 397.1288 999 400.2197 6 408.0776 990 409.1794 1 415.0511 7 426.102 21 431.2623 4 468.2484 2 498.1725 10 511.0328 1 529.1234 12 540.3621 1 548.2753 1 566.1793 13 584.3149 7 621.1484 1 646.0353 2 NAME: NADH; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 665.12 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)=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=ADWTYURAFSWNSU-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C21H29N7O14P2 RETENTIONTIME: 9.526467 IONMODE: Negative Links: MassBank KNA00667; CAS 58-68-4; CHEBI 16908; KEGG C00004; KNAPSACK C00019343; NIKKAJI J213.546I; PUBCHEM 3306; Comment: PrecursorMz=665.12, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 44 193.2374 1 211.3089 7 214.2471 2 255.3211 2 273.1691 169 274.298 5 291.2437 1 299.2773 25 300.371 2 310.4081 1 317.2509 11 328.2698 127 329.4051 11 335.3365 40 336.3799 3 346.2785 294 347.3547 20 379.3501 1 397.1595 958 398.2092 68 399.5403 1 400.2874 6 401.3495 1 408.0501 999 409.0267 67 415.1335 4 426.1314 18 427.1567 1 431.1224 4 442.1007 1 468.0735 3 498.121 12 499.1629 1 511.0605 1 529.0269 14 530.0928 1 540.1573 1 548.1531 1 566.227 15 567.2622 2 584.2678 5 585.3647 1 621.145 1 646.2668 2 NAME: Taurine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 124.01 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITFT 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=ADWTYURAFSWNSU-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C2H7NO3S RETENTIONTIME: 4.800575 IONMODE: Negative Links: MassBank KNA00669; CAS 107-35-7; CHEBI 15891; KEGG C00245; NIKKAJI J5.056C; PUBCHEM 3544; Comment: PrecursorMz=124.01, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 4 64.94663 38 79.83067 999 80.94041 38 106.9298 410 NAME: Taurine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 249.02 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=ADWTYURAFSWNSU-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C2H7NO3S RETENTIONTIME: 4.795743 IONMODE: Negative Links: MassBank KNA00670; CAS 107-35-7; CHEBI 15891; KEGG C00245; NIKKAJI J5.056C; PUBCHEM 3544; Comment: PrecursorMz=249.02, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 3 79.90054 1 123.9428 999 124.7464 1 NAME: Taurine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 499.05 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: NCCS(O)(=O)=O INCHI: InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) INCHIKEY: InChIKey=ADWTYURAFSWNSU-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C2H7NO3S RETENTIONTIME: 4.804923 IONMODE: Negative Links: MassBank KNA00671; CAS 107-35-7; CHEBI 15891; KEGG C00245; NIKKAJI J5.056C; PUBCHEM 3544; Comment: PrecursorMz=499.05, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 5 249.1091 999 371.6367 3 372.9888 109 373.7612 778 463.4768 3 NAME: L-Glutamic acid; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 146.05 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=ADWTYURAFSWNSU-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C5H9NO4 RETENTIONTIME: 4.852663 IONMODE: Negative Links: MassBank KNA00674; CAS 56-86-0; CHEBI 16015; KEGG C00025; KNAPSACK C00001358; NIKKAJI J9.171E; PUBCHEM 3327; Comment: PrecursorMz=146.05, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 2 102.0687 108 128.0265 999 NAME: Uridine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 243.06 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(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=ADWTYURAFSWNSU-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C9H12N2O6 RETENTIONTIME: 9.203213 IONMODE: Negative Links: MassBank KNA00677; CAS 58-96-8; CHEBI 16704; KEGG C00299; KNAPSACK C00019674; NIKKAJI J4.593D; PUBCHEM 3593; Comment: PrecursorMz=243.06, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 10 109.8253 140 110.9954 128 117.0858 8 122.0711 5 132.0553 6 139.9808 45 151.9691 76 152.9624 93 182.071 34 200.1652 999 NAME: Uridine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 279.04 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[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=ADWTYURAFSWNSU-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C9H12N2O6 RETENTIONTIME: 9.198778 IONMODE: Negative Links: MassBank KNA00678; CAS 58-96-8; CHEBI 16704; KEGG C00299; KNAPSACK C00019674; NIKKAJI J4.593D; PUBCHEM 3593; Comment: PrecursorMz=279.04, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 2 110.8902 60 243.1809 999 NAME: Uridine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 281.04 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[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=ADWTYURAFSWNSU-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C9H12N2O6 RETENTIONTIME: 9.207705 IONMODE: Negative Links: MassBank KNA00679; CAS 58-96-8; CHEBI 16704; KEGG C00299; KNAPSACK C00019674; NIKKAJI J4.593D; PUBCHEM 3593; Comment: PrecursorMz=281.04, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 4 110.9622 57 243.0656 999 245.1471 51 280.7977 9 NAME: D-Glucose 1-phosphate; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 259.02 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](O1)[C@@H](O)[C@H](O)[C@@H](O)C1OP(O)(O)=O INCHI: InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1 INCHIKEY: InChIKey=ADWTYURAFSWNSU-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C6H13O9P RETENTIONTIME: 6.6092 IONMODE: Negative Links: MassBank KNA00681; CAS 59-56-3; CHEBI 16077; KEGG C00103; KNAPSACK C00007482; NIKKAJI J40.065C; PUBCHEM 3403; Comment: PrecursorMz=259.02, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 9 78.90215 28 86.64351 1 96.91808 188 138.9755 33 143.131 1 168.9599 2 181.0568 8 199.0948 3 240.9559 999 NAME: D-Glucose 1-phosphate; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 519.05 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](O)C1OP(O)(O)=O INCHI: InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1 INCHIKEY: InChIKey=ADWTYURAFSWNSU-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C6H13O9P RETENTIONTIME: 6.613525 IONMODE: Negative Links: MassBank KNA00682; CAS 59-56-3; CHEBI 16077; KEGG C00103; KNAPSACK C00007482; NIKKAJI J40.065C; PUBCHEM 3403; Comment: PrecursorMz=519.05, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 6 241.069 104 259.0706 999 339.0279 89 421.1468 50 483.0732 1 501.1445 3 NAME: DOPA; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 196.06 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([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=ADWTYURAFSWNSU-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C9H11NO4 RETENTIONTIME: 5.48076 IONMODE: Negative Links: MassBank KNA00685; CAS 59-92-7; CHEBI 15765; KEGG C00355; KNAPSACK C00001357; NIKKAJI J9.225H; PUBCHEM 3648; Comment: PrecursorMz=196.06, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 12 71.99978 28 81.22742 1 107.1675 2 109.0559 32 122.0639 12 123.0774 14 124.1257 8 134.1439 83 135.1635 442 150.1909 3 152.0185 419 179.0265 999 NAME: NAD+; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 540.05 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(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=HZJKXKUJVSEEFU-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C21H28N7O14P2 RETENTIONTIME: 8.891137 IONMODE: Negative Links: MassBank KNA00689; CAS 53-84-9; CHEBI 15846; KEGG C00003; KNAPSACK C00007256; NIKKAJI J136.554A; PUBCHEM 3305; Comment: PrecursorMz=540.05, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 27 158.9812 43 175.0736 13 176.9266 1 193.0338 12 211.0246 40 214.0721 2 243.4097 1 255.2144 4 273.0851 336 276.2323 1 291.1125 6 307.2725 1 328.136 999 346.0694 620 388.2786 3 400.1394 4 405.1376 11 408.0217 627 408.6902 2 412.1223 2 424.0446 2 426.0612 916 426.6719 2 442.0806 51 460.0658 2 480.0875 14 522.1794 34 NAME: NAD+; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 541.06 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(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=HZJKXKUJVSEEFU-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C21H28N7O14P2 RETENTIONTIME: 8.89963 IONMODE: Negative Links: MassBank KNA00690; CAS 53-84-9; CHEBI 15846; KEGG C00003; KNAPSACK C00007256; NIKKAJI J136.554A; PUBCHEM 3305; Comment: PrecursorMz=541.06, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 28 158.9196 88 174.9564 13 193.101 13 210.9755 57 255.0255 7 272.9999 494 274.1122 163 291.0958 5 328.1509 999 329.1984 858 346.0605 673 347.1359 680 405.0998 8 407.9626 577 408.9784 677 409.6044 4 426.0366 964 427.1191 921 442.1673 25 443.1993 72 453.3039 4 468.9899 4 473.1347 3 481.0816 11 505.0372 4 510.5151 3 522.3158 5 523.2012 62 NAME: NAD+; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 662.1 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)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=HZJKXKUJVSEEFU-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C21H28N7O14P2 RETENTIONTIME: 8.894958 IONMODE: Negative Links: MassBank KNA00691; CAS 53-84-9; CHEBI 15846; KEGG C00003; KNAPSACK C00007256; NIKKAJI J136.554A; PUBCHEM 3305; Comment: PrecursorMz=662.1, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 11 327.9849 4 345.762 2 408.1763 15 426.1531 9 483.7621 1 540.0421 999 547.8405 2 594.0604 1 600.3331 1 626.2431 2 652.3304 1 NAME: Cytidine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 242.08 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)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=HZJKXKUJVSEEFU-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C9H13N3O5 RETENTIONTIME: 5.459747 IONMODE: Negative Links: MassBank KNA00693; CAS 65-46-3; CHEBI 17562; KEGG C00475; NIKKAJI J4.837B; PUBCHEM 3758; Comment: PrecursorMz=242.08, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 13 91.04874 159 108.9205 999 110.0347 408 126.1002 30 138.0797 4 139.1245 5 151.9311 236 153.9877 5 170.2869 4 181.9489 7 196.0685 20 199.0179 32 224.0668 4 NAME: Cytidine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 288.08 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)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=HZJKXKUJVSEEFU-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C9H13N3O5 RETENTIONTIME: 5.464137 IONMODE: Negative Links: MassBank KNA00694; CAS 65-46-3; CHEBI 17562; KEGG C00475; NIKKAJI J4.837B; PUBCHEM 3758; Comment: PrecursorMz=288.08, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 1 242.0509 999 NAME: 4-Hydroxy-L-proline; 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(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=HZJKXKUJVSEEFU-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C5H9NO3 RETENTIONTIME: 4.82195 IONMODE: Negative Links: MassBank KNA00697; CAS 51-35-4; CHEBI 18240; KEGG C01015; KNAPSACK C00001370; NIKKAJI J148.015D; PUBCHEM 4260; Comment: PrecursorMz=130.05, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 2 67.88477 102 83.98364 999 NAME: 4-Hydroxy-L-proline; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 261.11 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(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=HZJKXKUJVSEEFU-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C5H9NO3 RETENTIONTIME: 4.8264 IONMODE: Negative Links: MassBank KNA00698; CAS 51-35-4; CHEBI 18240; KEGG C01015; KNAPSACK C00001370; NIKKAJI J148.015D; PUBCHEM 4260; Comment: PrecursorMz=261.11, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 1 130.0796 999 NAME: 2-Oxoglutaric acid; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 101.02 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)CCC(=O)C(O)=O INCHI: InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10) INCHIKEY: InChIKey=HZJKXKUJVSEEFU-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C5H6O5 RETENTIONTIME: 8.910043 IONMODE: Negative Links: MassBank KNA00701; CAS 328-50-7; CHEBI 30915; KEGG C00026; KNAPSACK C00000769; NIKKAJI J11.847H; PUBCHEM 3328; Comment: PrecursorMz=101.02, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 1 56.95337 999 NAME: 2-Oxoglutaric acid; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 145.01 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITFT 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)CCC(=O)C(O)=O INCHI: InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10) INCHIKEY: InChIKey=HZJKXKUJVSEEFU-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C5H6O5 RETENTIONTIME: 8.900988 IONMODE: Negative Links: MassBank KNA00702; CAS 328-50-7; CHEBI 30915; KEGG C00026; KNAPSACK C00000769; NIKKAJI J11.847H; PUBCHEM 3328; Comment: PrecursorMz=145.01, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 2 56.94577 2 100.9457 999 NAME: beta-D-Fructose 6-phosphate; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 259.02 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@@](O)(O1)[C@@H](O)[C@H](O)[C@@H](COP(O)(O)=O)1 INCHI: InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1 INCHIKEY: InChIKey=HZJKXKUJVSEEFU-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C6H13O9P RETENTIONTIME: 6.8259 IONMODE: Negative Links: MassBank KNA00705; CHEBI 16084; KEGG C05345; KNAPSACK C00019548; PUBCHEM 7723; Comment: PrecursorMz=259.02, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 17 78.94379 139 89.07744 1 96.87024 999 100.9851 3 114.887 1 138.9928 47 143.005 4 150.7903 1 160.9872 28 163.0279 1 169.0127 166 186.9311 5 199.0108 34 204.9587 1 222.9403 40 228.9344 5 240.989 28 NAME: beta-D-Fructose 6-phosphate; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 519.05 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@@](O)(O1)[C@@H](O)[C@H](O)[C@@H](COP(O)(O)=O)1 INCHI: InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1 INCHIKEY: InChIKey=HZJKXKUJVSEEFU-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C6H13O9P RETENTIONTIME: 6.83024 IONMODE: Negative Links: MassBank KNA00706; CHEBI 16084; KEGG C05345; KNAPSACK C00019548; PUBCHEM 7723; Comment: PrecursorMz=519.05, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 8 150.9577 1 161.0871 2 169.0746 8 223.134 3 241.0295 4 259.0413 999 339.0205 43 500.8523 2 NAME: beta-D-Fructose 6-phosphate; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 779.08 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@@](O)(O1)[C@@H](O)[C@H](O)[C@@H](COP(O)(O)=O)1 INCHI: InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1 INCHIKEY: InChIKey=HZJKXKUJVSEEFU-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C6H13O9P RETENTIONTIME: 6.834713 IONMODE: Negative Links: MassBank KNA00707; CHEBI 16084; KEGG C05345; KNAPSACK C00019548; PUBCHEM 7723; Comment: PrecursorMz=779.08, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 2 471.9391 660 608.2451 999 NAME: Inosine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 135.03 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(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=HZJKXKUJVSEEFU-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C10H12N4O5 RETENTIONTIME: 5.543712 IONMODE: Negative Links: MassBank KNA00709; CAS 58-63-9; CHEBI 17596; KEGG C00294; KNAPSACK C00019692; NIKKAJI J1.388I; PUBCHEM 3588; Comment: PrecursorMz=135.03, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 2 91.97537 999 107.9687 221 NAME: Inosine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 267.07 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](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=HZJKXKUJVSEEFU-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C10H12N4O5 RETENTIONTIME: 5.535163 IONMODE: Negative Links: MassBank KNA00710; CAS 58-63-9; CHEBI 17596; KEGG C00294; KNAPSACK C00019692; NIKKAJI J1.388I; PUBCHEM 3588; Comment: PrecursorMz=267.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 6 92.05681 6 108.0798 4 134.9787 999 149.0726 1 176.9533 5 249.1083 1 NAME: S-Adenosyl-L-homocysteine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 134.05 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@@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=MGNFYQILYYYUBS-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C14H20N6O5S RETENTIONTIME: 5.471792 IONMODE: Negative Links: MassBank KNA00713; CAS 979-92-0; CHEBI 16680; KEGG C00021; KNAPSACK C00007230; NIKKAJI J14.397I; PUBCHEM 3323; Comment: PrecursorMz=134.05, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 2 91.91045 116 106.9361 999 NAME: S-Adenosyl-L-homocysteine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 383.11 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(=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=MGNFYQILYYYUBS-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C14H20N6O5S RETENTIONTIME: 5.468507 IONMODE: Negative Links: MassBank KNA00714; CAS 979-92-0; CHEBI 16680; KEGG C00021; KNAPSACK C00007230; NIKKAJI J14.397I; PUBCHEM 3323; Comment: PrecursorMz=383.11, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 23 113.0346 1 116.0716 3 124.1858 2 126.1064 7 129.0437 35 130.0439 1 131.1222 2 132.1341 4 133.993 999 142.1863 2 144.0266 10 146.9035 2 148.2349 1 154.11 14 158.0139 5 168.074 1 170.021 1 176.0353 94 187.9658 264 201.8425 1 230.385 1 248.1654 193 282.0471 26 NAME: S-Adenosyl-L-homocysteine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 767.24 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITFT 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=MGNFYQILYYYUBS-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C14H20N6O5S RETENTIONTIME: 5.475473 IONMODE: Negative Links: MassBank KNA00715; CAS 979-92-0; CHEBI 16680; KEGG C00021; KNAPSACK C00007230; NIKKAJI J14.397I; PUBCHEM 3323; Comment: PrecursorMz=767.24, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 1 383.2324 999 NAME: L-Cysteine Sulfinic acid; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 152 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITFT 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=MGNFYQILYYYUBS-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C3H7NO4S RETENTIONTIME: 6.708808 IONMODE: Negative Links: MassBank KNA00721; CAS 1115-65-7; CHEBI 16345; KEGG C00606; NIKKAJI J36.785K; PUBCHEM 3881; Comment: PrecursorMz=152, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 3 86.02554 2 88.0023 999 124.0175 1 NAME: alpha-D-Glucose 6-phosphate; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 152 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITFT 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=MGNFYQILYYYUBS-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C6H13O9P RETENTIONTIME: 6.755908 IONMODE: Negative Links: MassBank KNA00725; CHEBI 17665; KEGG C00668; PUBCHEM 3937; Comment: PrecursorMz=152, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 4 60.84872 2 64.84174 2 86.00851 3 87.90086 999 NAME: alpha-D-Glucose 6-phosphate; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 259.02 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=MGNFYQILYYYUBS-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C6H13O9P RETENTIONTIME: 6.746868 IONMODE: Negative Links: MassBank KNA00726; CHEBI 17665; KEGG C00668; PUBCHEM 3937; Comment: PrecursorMz=259.02, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 12 78.7943 155 96.86746 999 100.9915 2 131.0269 1 138.9835 51 151.0091 1 161.1115 22 168.8881 196 198.9394 257 223.0905 37 229.1972 5 241.0987 22 NAME: alpha-D-Glucose 6-phosphate; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 519.05 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@@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=MGNFYQILYYYUBS-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C6H13O9P RETENTIONTIME: 6.751218 IONMODE: Negative Links: MassBank KNA00727; CHEBI 17665; KEGG C00668; PUBCHEM 3937; Comment: PrecursorMz=519.05, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 7 169.0435 8 198.973 14 223.0798 1 241.0287 3 259.0521 999 339.1526 49 501.2742 1 NAME: L-Homoserine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 118.05 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: 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=MGNFYQILYYYUBS-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C4H9NO3 RETENTIONTIME: 4.668192 IONMODE: Negative Links: MassBank KNA00729; CAS 672-15-1; CHEBI 15699; KEGG C00263; KNAPSACK C00001366; NIKKAJI J9.199E; PUBCHEM 3561; Comment: PrecursorMz=118.05, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 3 72.05084 14 98.13908 17 99.99026 999 NAME: L-Homoserine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 237.11 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: 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=MGNFYQILYYYUBS-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C4H9NO3 RETENTIONTIME: 4.677073 IONMODE: Negative Links: MassBank KNA00730; CAS 672-15-1; CHEBI 15699; KEGG C00263; KNAPSACK C00001366; NIKKAJI J9.199E; PUBCHEM 3561; Comment: PrecursorMz=237.11, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 1 118.1197 999 NAME: L-Asparagine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 114.02 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(=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=MGNFYQILYYYUBS-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C4H8N2O3 RETENTIONTIME: 4.613765 IONMODE: Negative Links: MassBank KNA00737; CAS 70-47-3; CHEBI 17196; KEGG C00152; KNAPSACK C00001341; NIKKAJI J9.178B; PUBCHEM 3452; Comment: PrecursorMz=114.02, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 1 69.91387 999 NAME: L-Asparagine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 131.05 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[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=MGNFYQILYYYUBS-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C4H8N2O3 RETENTIONTIME: 4.604718 IONMODE: Negative Links: MassBank KNA00738; CAS 70-47-3; CHEBI 17196; KEGG C00152; KNAPSACK C00001341; NIKKAJI J9.178B; PUBCHEM 3452; Comment: PrecursorMz=131.05, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 4 71.89151 3 95.01486 12 113.0027 999 113.9493 83 NAME: L-Asparagine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 263.1 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)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=MGNFYQILYYYUBS-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C4H8N2O3 RETENTIONTIME: 4.609147 IONMODE: Negative Links: MassBank KNA00739; CAS 70-47-3; CHEBI 17196; KEGG C00152; KNAPSACK C00001341; NIKKAJI J9.178B; PUBCHEM 3452; Comment: PrecursorMz=263.1, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 1 131.0135 999 NAME: L-Histidine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 154.06 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(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=MGNFYQILYYYUBS-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C6H9N3O2 RETENTIONTIME: 4.024422 IONMODE: Negative Links: MassBank KNA00741; CAS 71-00-1; CHEBI 15971; KEGG C00135; KNAPSACK C00001363; NIKKAJI J4.881J; PUBCHEM 3435; Comment: PrecursorMz=154.06, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 10 71.90015 29 80.84998 4 93.01117 121 108.1407 47 109.0635 83 110.0335 93 118.0242 31 135.9314 860 136.9784 999 154.1628 22 NAME: Phosphoenolpyruvic acid; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 166.98 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITFT 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=MGNFYQILYYYUBS-UHFFFAOYNA-N COLLISIONENERGY: 35 FORMULA: C3H5O6P RETENTIONTIME: 7.049807 IONMODE: Negative Links: MassBank KNA00745; CAS 138-08-9; CHEBI 18021; KEGG C00074; KNAPSACK C00000798; NIKKAJI J9.706C; PUBCHEM 3374; Comment: PrecursorMz=166.98, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 2 78.86938 999 138.9427 121 NAME: Phosphoenolpyruvic acid; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 275.02 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: 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=WCXDHFDTOYPNIE-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C3H5O6P RETENTIONTIME: 7.045268 IONMODE: Negative Links: MassBank KNA00746; CAS 138-08-9; CHEBI 18021; KEGG C00074; KNAPSACK C00000798; NIKKAJI J9.706C; PUBCHEM 3374; Comment: PrecursorMz=275.02, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 8 78.87 62 96.80116 608 129.1417 4 177.0765 88 199.1518 8 239.0036 43 256.9911 999 257.5947 3 NAME: Phosphoenolpyruvic acid; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 289.03 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: 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=WCXDHFDTOYPNIE-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C3H5O6P RETENTIONTIME: 7.054323 IONMODE: Negative Links: MassBank KNA00747; CAS 138-08-9; CHEBI 18021; KEGG C00074; KNAPSACK C00000798; NIKKAJI J9.706C; PUBCHEM 3374; Comment: PrecursorMz=289.03, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 5 178.9296 2 209.1158 11 238.9981 12 257.0424 999 270.9791 11 NAME: 6-Phospho-D-gluconic acid; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 194.93 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITFT 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](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O INCHI: InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1 INCHIKEY: InChIKey=WCXDHFDTOYPNIE-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C6H13O10P RETENTIONTIME: 7.007138 IONMODE: Negative Links: MassBank KNA00749; CHEBI 48928; KEGG C00345; PUBCHEM 3638; Comment: PrecursorMz=194.93, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 4 96.91203 999 129.007 126 159.1053 6 177.0312 44 NAME: 6-Phospho-D-gluconic acid; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 275.02 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)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O INCHI: InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1 INCHIKEY: InChIKey=WCXDHFDTOYPNIE-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C6H13O10P RETENTIONTIME: 6.998198 IONMODE: Negative Links: MassBank KNA00750; CHEBI 48928; KEGG C00345; PUBCHEM 3638; Comment: PrecursorMz=275.02, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 9 78.94951 34 96.90497 577 129.186 5 159.0112 7 176.9864 80 199.0508 14 238.9954 58 256.9734 999 257.5914 3 NAME: 6-Phospho-D-gluconic acid; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 372.98 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITFT 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](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O INCHI: InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1 INCHIKEY: InChIKey=WCXDHFDTOYPNIE-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C6H13O10P RETENTIONTIME: 7.002575 IONMODE: Negative Links: MassBank KNA00751; CHEBI 48928; KEGG C00345; PUBCHEM 3638; Comment: PrecursorMz=372.98, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 6 176.8501 4 240.9476 1 257.2503 1 275.043 999 289.0313 2 355.1526 7 NAME: L-Serine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 104.04 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[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=WCXDHFDTOYPNIE-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C3H7NO3 RETENTIONTIME: 4.590797 IONMODE: Negative Links: MassBank KNA00753; CAS 56-45-1; CHEBI 17115; KEGG C00065; KNAPSACK C00001393; NIKKAJI J1.195I; PUBCHEM 3365; Comment: PrecursorMz=104.04, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 1 73.86426 999 NAME: L-Serine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 209.08 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](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=WCXDHFDTOYPNIE-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C3H7NO3 RETENTIONTIME: 4.599632 IONMODE: Negative Links: MassBank KNA00754; CAS 56-45-1; CHEBI 17115; KEGG C00065; KNAPSACK C00001393; NIKKAJI J1.195I; PUBCHEM 3365; Comment: PrecursorMz=209.08, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 3 104.0245 999 165.7932 83 194.4488 51 NAME: L-Serine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 233.04 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[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=WCXDHFDTOYPNIE-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C3H7NO3 RETENTIONTIME: 4.595197 IONMODE: Negative Links: MassBank KNA00755; CAS 56-45-1; CHEBI 17115; KEGG C00065; KNAPSACK C00001393; NIKKAJI J1.195I; PUBCHEM 3365; Comment: PrecursorMz=233.04, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 13 90.98882 7 104.0111 17 115.9219 5 145.0256 33 145.9295 86 171.9372 59 172.9607 17 174.9266 28 187.0416 51 203.0885 999 215.1625 30 216.2705 5 233.1922 53 NAME: L-Aspartic acid; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 132.03 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(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=WCXDHFDTOYPNIE-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C4H7NO4 RETENTIONTIME: 4.757755 IONMODE: Negative Links: MassBank KNA00757; CAS 56-84-8; CHEBI 17053; KEGG C00049; KNAPSACK C00001342; NIKKAJI J9.169C; PUBCHEM 3351; Comment: PrecursorMz=132.03, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 3 87.99345 999 113.942 377 114.9841 932 NAME: L-Aspartic acid; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 265.07 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)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=WCXDHFDTOYPNIE-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C4H7NO4 RETENTIONTIME: 4.762215 IONMODE: Negative Links: MassBank KNA00758; CAS 56-84-8; CHEBI 17053; KEGG C00049; KNAPSACK C00001342; NIKKAJI J9.169C; PUBCHEM 3351; Comment: PrecursorMz=265.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 1 131.9249 999 NAME: L-(-)-Phenylalanine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 164.07 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)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=WCXDHFDTOYPNIE-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C9H11NO2 RETENTIONTIME: 11.734355 IONMODE: Negative Links: MassBank KNA00761; CAS 63-91-2; CHEBI 17295; KEGG C00079; KNAPSACK C00001386; NIKKAJI J9.175H; PUBCHEM 3379; Comment: PrecursorMz=164.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 3 71.9741 20 103.265 10 146.9916 999 NAME: Glycerone phosphate; 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: OCC(=O)COP(O)(O)=O INCHI: InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8) INCHIKEY: InChIKey=WCXDHFDTOYPNIE-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C3H7O6P RETENTIONTIME: 6.866765 IONMODE: Negative Links: MassBank KNA00765; CHEBI 16108; KEGG C00111; KNAPSACK C00007560; PUBCHEM 3411; Comment: PrecursorMz=168.99, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 1 96.8233 999 NAME: beta-D-Fructose 1,6-bisphosphate; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 338.99 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: 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=WCXDHFDTOYPNIE-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C6H14O12P2 RETENTIONTIME: 6.980982 IONMODE: Negative Links: MassBank KNA00769; CHEBI 28013; KEGG C05378; PUBCHEM 7752; Comment: PrecursorMz=338.99, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 22 96.95319 45 138.2946 1 138.9361 4 143.097 4 151.032 11 153.1661 1 159.0435 8 166.9819 1 169.0236 11 176.9623 92 181.1008 8 191.1901 1 193.167 1 194.9485 26 205.0477 6 213.0652 5 223.0769 73 240.9375 999 248.9226 13 267.0014 4 303.1402 4 321.0374 68 NAME: beta-D-Fructose 1,6-bisphosphate; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 620.02 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]([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=WCXDHFDTOYPNIE-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C6H14O12P2 RETENTIONTIME: 6.990042 IONMODE: Negative Links: MassBank KNA00770; CHEBI 28013; KEGG C05378; PUBCHEM 7752; Comment: PrecursorMz=620.02, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 26 177.1737 5 214.0212 6 254.9983 28 272.994 256 291.0569 57 328.127 43 346.0219 30 353.0107 52 371.0108 39 387.2855 11 389.9504 10 408.1544 999 426.1772 138 466.9039 31 470.1188 6 485.0985 182 488.0439 144 504.1445 18 506.086 458 522.1545 338 523.3071 5 540.1301 31 561.6976 3 583.9778 37 602.0108 697 602.7761 16 NAME: beta-D-Fructose 1,6-bisphosphate; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 742.07 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: 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=ICUTUKXCWQYESQ-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C6H14O12P2 RETENTIONTIME: 6.985333 IONMODE: Negative Links: MassBank KNA00771; CHEBI 28013; KEGG C05378; PUBCHEM 7752; Comment: PrecursorMz=742.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 6 272.904 3 394.1786 3 426.308 20 620.155 999 622.247 3 723.0301 5 NAME: Creatine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 130.06 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)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=ICUTUKXCWQYESQ-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C4H9N3O2 RETENTIONTIME: 5.025462 IONMODE: Negative Links: MassBank KNA00773; CAS 57-00-1; CHEBI 16919; KEGG C00300; NIKKAJI J9.321A; PUBCHEM 3594; Comment: PrecursorMz=130.06, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 2 87.87201 999 111.9358 4 NAME: Creatine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 261.13 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)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=ICUTUKXCWQYESQ-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C4H9N3O2 RETENTIONTIME: 5.03437 IONMODE: Negative Links: MassBank KNA00774; CAS 57-00-1; CHEBI 16919; KEGG C00300; NIKKAJI J9.321A; PUBCHEM 3594; Comment: PrecursorMz=261.13, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 3 87.98297 34 130.0259 999 219.0934 4 NAME: Creatine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 392.2 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: 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=ICUTUKXCWQYESQ-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C4H9N3O2 RETENTIONTIME: 5.029843 IONMODE: Negative Links: MassBank KNA00775; CAS 57-00-1; CHEBI 16919; KEGG C00300; NIKKAJI J9.321A; PUBCHEM 3594; Comment: PrecursorMz=392.2, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 2 130.048 181 260.9484 999 NAME: Guanosine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 150.04 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[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=ICUTUKXCWQYESQ-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C10H13N5O5 RETENTIONTIME: 5.51194 IONMODE: Negative Links: MassBank KNA00777; CAS 118-00-3; CHEBI 16750; KEGG C00387; KNAPSACK C00019679; NIKKAJI J10.076E; PUBCHEM 3677; Comment: PrecursorMz=150.04, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 5 82.01872 6 107.0086 86 108.0637 51 132.9841 999 139.9185 1 NAME: Guanosine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 282.08 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(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=ICUTUKXCWQYESQ-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C10H13N5O5 RETENTIONTIME: 5.507767 IONMODE: Negative Links: MassBank KNA00778; CAS 118-00-3; CHEBI 16750; KEGG C00387; KNAPSACK C00019679; NIKKAJI J10.076E; PUBCHEM 3677; Comment: PrecursorMz=282.08, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 4 107.152 2 108.1448 2 133.0979 58 150.0028 999 NAME: Guanosine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 565.18 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(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=ICUTUKXCWQYESQ-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C10H13N5O5 RETENTIONTIME: 5.516185 IONMODE: Negative Links: MassBank KNA00779; CAS 118-00-3; CHEBI 16750; KEGG C00387; KNAPSACK C00019679; NIKKAJI J10.076E; PUBCHEM 3677; Comment: PrecursorMz=565.18, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 1 282.0779 999 NAME: NADP+; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 620.02 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(=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=ICUTUKXCWQYESQ-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C21H29N7O17P3 RETENTIONTIME: 8.88911 IONMODE: Negative Links: MassBank KNA00781; CAS 53-59-8; CHEBI 18009; KEGG C00006; NIKKAJI J247.824B; PUBCHEM 3308; Comment: PrecursorMz=620.02, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 41 175.1747 6 177.0472 9 193.1253 2 211.133 2 214.167 4 239.0152 2 255.102 25 273.0532 218 291.1492 44 309.1907 1 310.1826 3 328.1409 50 334.9806 1 346.2038 29 353.0898 52 369.2299 1 371.0795 66 387.1984 6 390.1781 16 408.0526 999 408.9294 1 424.0825 3 426.0701 151 450.1832 1 467.0868 32 468.3157 2 470.1151 3 485.1315 192 488.1519 154 498.2197 2 504.1393 23 506.0001 469 506.605 2 522.071 355 522.695 1 540.0335 47 540.757 2 548.1512 1 560.1785 2 584.0747 38 602.0099 655 NAME: NADP+; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 742.07 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)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=ICUTUKXCWQYESQ-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C21H29N7O17P3 RETENTIONTIME: 8.892258 IONMODE: Negative Links: MassBank KNA00782; CAS 53-59-8; CHEBI 18009; KEGG C00006; NIKKAJI J247.824B; PUBCHEM 3308; Comment: PrecursorMz=742.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 8 408.0507 2 413.2449 1 426.2715 1 602.1163 10 620.0261 999 620.6906 4 643.9233 1 724.485 1 NAME: NADP+; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 743.07 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)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=ICUTUKXCWQYESQ-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C21H29N7O17P3 RETENTIONTIME: 8.895942 IONMODE: Negative Links: MassBank KNA00783; CAS 53-59-8; CHEBI 18009; KEGG C00006; NIKKAJI J247.824B; PUBCHEM 3308; Comment: PrecursorMz=743.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 7 408.2736 1 426.2339 1 602.2571 6 620.1015 999 621.0562 29 643.9166 1 724.0338 1 NAME: L-(+)-Arginine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 173.1 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=ICUTUKXCWQYESQ-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C6H14N4O2 RETENTIONTIME: 4.135092 IONMODE: Negative Links: MassBank KNA00786; CAS 74-79-3; CHEBI 16467; KEGG C00062; KNAPSACK C00001340; NIKKAJI J9.182K; PUBCHEM 3362; Comment: PrecursorMz=173.1, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 2 130.9795 999 156.0524 144 NAME: L-(+)-Arginine; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 241.09 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(=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=ICUTUKXCWQYESQ-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C6H14N4O2 RETENTIONTIME: 4.125995 IONMODE: Negative Links: MassBank KNA00787; CAS 74-79-3; CHEBI 16467; KEGG C00062; KNAPSACK C00001340; NIKKAJI J9.182K; PUBCHEM 3362; Comment: PrecursorMz=241.09, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 7 104.8624 1 127.2088 1 131.1238 8 156.1392 1 173.02 999 195.2764 1 199.1636 7 NAME: sn-Glycerol 3-phosphate; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 171.01 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITFT 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=ICUTUKXCWQYESQ-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C3H9O6P RETENTIONTIME: 6.811727 IONMODE: Negative Links: MassBank KNA00789; CAS 17989-41-2; CHEBI 15978; KEGG C00093; KNAPSACK C00007288; NIKKAJI J4.456C; PUBCHEM 3393; Comment: PrecursorMz=171.01, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 3 78.86234 999 96.85524 16 152.9755 18 NAME: sn-Glycerol 3-phosphate; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 343.02 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=ICUTUKXCWQYESQ-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C3H9O6P RETENTIONTIME: 6.81622 IONMODE: Negative Links: MassBank KNA00790; CAS 17989-41-2; CHEBI 15978; KEGG C00093; KNAPSACK C00007288; NIKKAJI J4.456C; PUBCHEM 3393; Comment: PrecursorMz=343.02, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 4 153.0174 2 171.0139 999 251.047 75 325.2477 2 NAME: sn-Glycerol 3-phosphate; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 402.01 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITFT 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=ZYZCGGRZINLQBL-GWRQVWKTSA-N COLLISIONENERGY: 35 FORMULA: C3H9O6P RETENTIONTIME: 6.820625 IONMODE: Negative Links: MassBank KNA00791; CAS 17989-41-2; CHEBI 15978; KEGG C00093; KNAPSACK C00007288; NIKKAJI J4.456C; PUBCHEM 3393; Comment: PrecursorMz=402.01, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 13 158.9321 130 176.9792 3 192.3223 2 193.0024 14 206.1081 7 230.3118 2 273.0781 20 291.0673 35 303.9849 999 304.5853 3 309.736 2 359.0456 8 384.0869 447 NAME: DL-Isocitric acid; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 173.01 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITFT 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=ZYZCGGRZINLQBL-GWRQVWKTSA-N COLLISIONENERGY: 35 FORMULA: C6H8O7 RETENTIONTIME: 8.899847 IONMODE: Negative Links: MassBank KNA00793; CAS 320-77-4; CHEBI 30887; KEGG C00311; KNAPSACK C00001188; NIKKAJI J95.796H; PUBCHEM 3605; Comment: PrecursorMz=173.01, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 3 110.9521 999 129.0335 216 155.0007 294 NAME: DL-Isocitric acid; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 191.02 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=ZYZCGGRZINLQBL-GWRQVWKTSA-N COLLISIONENERGY: 35 FORMULA: C6H8O7 RETENTIONTIME: 8.890932 IONMODE: Negative Links: MassBank KNA00794; CAS 320-77-4; CHEBI 30887; KEGG C00311; KNAPSACK C00001188; NIKKAJI J95.796H; PUBCHEM 3605; Comment: PrecursorMz=191.02, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 8 85.11443 1 110.8745 142 117.0859 2 129.0132 13 147.0623 2 155.0861 42 163.0423 1 172.9037 999 NAME: 3',5'-Cyclic AMP; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 134.05 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(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=ZYZCGGRZINLQBL-GWRQVWKTSA-N COLLISIONENERGY: 35 FORMULA: C10H12N5O6P RETENTIONTIME: 9.810482 IONMODE: Negative Links: MassBank KNA00797; CAS 60-92-4; CHEBI 17489; KEGG C00575; KNAPSACK C00001497; NIKKAJI J4.811I; PUBCHEM 3854; Comment: PrecursorMz=134.05, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 3 91.93356 81 106.995 999 133.8503 13 NAME: 3',5'-Cyclic AMP; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 328.04 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: 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=ZYZCGGRZINLQBL-GWRQVWKTSA-N COLLISIONENERGY: 35 FORMULA: C10H12N5O6P RETENTIONTIME: 9.807267 IONMODE: Negative Links: MassBank KNA00798; CAS 60-92-4; CHEBI 17489; KEGG C00575; KNAPSACK C00001497; NIKKAJI J4.811I; PUBCHEM 3854; Comment: PrecursorMz=328.04, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 7 96.99175 2 107.0686 22 133.9994 999 135.1224 1 164.8914 1 174.9271 2 193.0361 23 NAME: 3',5'-Cyclic AMP; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 657.1 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=ZYZCGGRZINLQBL-GWRQVWKTSA-N COLLISIONENERGY: 35 FORMULA: C10H12N5O6P RETENTIONTIME: 9.813992 IONMODE: Negative Links: MassBank KNA00799; CAS 60-92-4; CHEBI 17489; KEGG C00575; KNAPSACK C00001497; NIKKAJI J4.811I; PUBCHEM 3854; Comment: PrecursorMz=657.1, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 1 328.0582 999 NAME: CDP; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 158.93 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITFT 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=ZYZCGGRZINLQBL-GWRQVWKTSA-N COLLISIONENERGY: 35 FORMULA: C9H15N3O11P2 RETENTIONTIME: 6.980783 IONMODE: Negative Links: MassBank KNA00801; CAS 63-38-7; CHEBI 17239; KEGG C00112; NIKKAJI J150.290E; PUBCHEM 3412; Comment: PrecursorMz=158.93, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 1 78.93668 999 NAME: CDP; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 384 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITFT 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=ZYZCGGRZINLQBL-GWRQVWKTSA-N COLLISIONENERGY: 35 FORMULA: C9H15N3O11P2 RETENTIONTIME: 6.985215 IONMODE: Negative Links: MassBank KNA00802; CAS 63-38-7; CHEBI 17239; KEGG C00112; NIKKAJI J150.290E; PUBCHEM 3412; Comment: PrecursorMz=384, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 12 136.8988 7 158.8639 316 175.033 73 177.0356 13 190.1642 12 201.0324 5 243.093 6 255.0916 11 272.9467 999 286.081 28 340.9455 10 366.1035 28 NAME: CDP; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 402.01 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITFT 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=ZYZCGGRZINLQBL-GWRQVWKTSA-N COLLISIONENERGY: 35 FORMULA: C9H15N3O11P2 RETENTIONTIME: 6.976178 IONMODE: Negative Links: MassBank KNA00803; CAS 63-38-7; CHEBI 17239; KEGG C00112; NIKKAJI J150.290E; PUBCHEM 3412; Comment: PrecursorMz=402.01, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 17 148.0638 2 159.0319 129 175.1865 1 176.1041 3 176.9811 4 190.0487 1 193.0289 14 206.2062 13 210.0956 1 261.1584 5 273.0413 26 291.1035 37 304.1075 999 322.2554 1 359.1931 13 384.0591 448 384.6774 1 NAME: L-Citrulline; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 131.08 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=ZYZCGGRZINLQBL-GWRQVWKTSA-N COLLISIONENERGY: 35 FORMULA: C6H13N3O3 RETENTIONTIME: 4.837428 IONMODE: Negative Links: MassBank KNA00805; CAS 372-75-8; CHEBI 16349; KEGG C00327; KNAPSACK C00001348; NIKKAJI J5.711H; PUBCHEM 3621; Comment: PrecursorMz=131.08, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 5 82.99744 244 85.03656 438 95.03056 22 112.9907 999 113.9951 158 NAME: L-Citrulline; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 174.09 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)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=ZYZCGGRZINLQBL-GWRQVWKTSA-N COLLISIONENERGY: 35 FORMULA: C6H13N3O3 RETENTIONTIME: 4.846282 IONMODE: Negative Links: MassBank KNA00806; CAS 372-75-8; CHEBI 16349; KEGG C00327; KNAPSACK C00001348; NIKKAJI J5.711H; PUBCHEM 3621; Comment: PrecursorMz=174.09, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 3 130.969 999 156.0582 1 157.0972 16 NAME: L-Citrulline; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 349.18 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: 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=ZYZCGGRZINLQBL-GWRQVWKTSA-N COLLISIONENERGY: 35 FORMULA: C6H13N3O3 RETENTIONTIME: 4.841723 IONMODE: Negative Links: MassBank KNA00807; CAS 372-75-8; CHEBI 16349; KEGG C00327; KNAPSACK C00001348; NIKKAJI J5.711H; PUBCHEM 3621; Comment: PrecursorMz=349.18, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 6 131.0842 144 157.1522 1 174.0343 999 174.9531 1 330.5013 1 331.2122 1 NAME: cis-Aconitic acid; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 129.02 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([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=ZYZCGGRZINLQBL-GWRQVWKTSA-N COLLISIONENERGY: 35 FORMULA: C6H6O6 RETENTIONTIME: 10.919885 IONMODE: Negative Links: MassBank KNA00809; CAS 585-84-2; CHEBI 32805; KEGG C00417; KNAPSACK C00001177; NIKKAJI J37.488A; PUBCHEM 3707; Comment: PrecursorMz=129.02, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 1 84.96286 999 NAME: cis-Aconitic acid; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 173.01 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITFT 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([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=ZYZCGGRZINLQBL-GWRQVWKTSA-N COLLISIONENERGY: 35 FORMULA: C6H6O6 RETENTIONTIME: 10.915352 IONMODE: Negative Links: MassBank KNA00810; CAS 585-84-2; CHEBI 32805; KEGG C00417; KNAPSACK C00001177; NIKKAJI J37.488A; PUBCHEM 3707; Comment: PrecursorMz=173.01, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 3 84.87459 64 110.9677 10 128.9625 999 NAME: cis-Aconitic acid; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 369.01 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITFT 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([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=LPEPZBJOKDYZAD-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C6H6O6 RETENTIONTIME: 10.924285 IONMODE: Negative Links: MassBank KNA00811; CAS 585-84-2; CHEBI 32805; KEGG C00417; KNAPSACK C00001177; NIKKAJI J37.488A; PUBCHEM 3707; Comment: PrecursorMz=369.01, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 8 128.9375 125 212.9595 46 281.1682 999 300.9894 18 306.777 18 325.0169 418 351.184 31 352.2369 26 NAME: Citric acid; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 111.01 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITFT 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(O)(CC(O)=O)C(O)=O INCHI: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) INCHIKEY: InChIKey=LPEPZBJOKDYZAD-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C6H8O7 RETENTIONTIME: 9.065735 IONMODE: Negative Links: MassBank KNA00813; CAS 77-92-9; CHEBI 30769; KEGG C00158; KNAPSACK C00007619; NIKKAJI J2.824J; PUBCHEM 3458; Comment: PrecursorMz=111.01, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 1 66.93172 999 NAME: Citric acid; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 191.02 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(O)(CC(O)=O)C(O)=O INCHI: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) INCHIKEY: InChIKey=LPEPZBJOKDYZAD-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C6H8O7 RETENTIONTIME: 9.056692 IONMODE: Negative Links: MassBank KNA00814; CAS 77-92-9; CHEBI 30769; KEGG C00158; KNAPSACK C00007619; NIKKAJI J2.824J; PUBCHEM 3458; Comment: PrecursorMz=191.02, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 9 85.23404 1 87.05798 10 101.031 2 110.9603 999 128.9777 25 130.9935 4 155.0553 4 163.0854 2 172.9988 225 NAME: AMP; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 1040.18 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: 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=LPEPZBJOKDYZAD-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C10H14N5O7P RETENTIONTIME: 8.877103 IONMODE: Negative Links: MassBank KNA00817; CAS 61-19-8; CHEBI 16027; KEGG C00020; KNAPSACK C00019347; NIKKAJI J4.814C; PUBCHEM 3322; Comment: PrecursorMz=1040.18, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 2 346.0301 301 693.0129 999 NAME: AMP; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 346.05 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(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=LPEPZBJOKDYZAD-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C10H14N5O7P RETENTIONTIME: 8.869915 IONMODE: Negative Links: MassBank KNA00818; CAS 61-19-8; CHEBI 16027; KEGG C00020; KNAPSACK C00019347; NIKKAJI J4.814C; PUBCHEM 3322; Comment: PrecursorMz=346.05, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 8 122.9577 1 134.0146 13 138.9515 19 150.9498 114 192.9332 64 193.5348 2 211.0139 999 248.1697 6 NAME: AMP; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 693.12 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(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=LPEPZBJOKDYZAD-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C10H14N5O7P RETENTIONTIME: 8.873057 IONMODE: Negative Links: MassBank KNA00819; CAS 61-19-8; CHEBI 16027; KEGG C00020; KNAPSACK C00019347; NIKKAJI J4.814C; PUBCHEM 3322; Comment: PrecursorMz=693.12, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 4 211.1263 5 328.196 5 346.0907 999 426.0713 83 NAME: 3-Phospho-D-glycerate; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 184.99 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: 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=WXNZTHHGJRFXKQ-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C3H7O7P RETENTIONTIME: 6.99069 IONMODE: Negative Links: MassBank KNA00822; CHEBI 17794; KEGG C00197; KNAPSACK C00019551; PUBCHEM 3497; Comment: PrecursorMz=184.99, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 4 78.86975 249 86.98736 20 96.92368 999 166.961 840 NAME: 3-Phospho-D-glycerate; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 370.98 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITFT 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=WXNZTHHGJRFXKQ-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C3H7O7P RETENTIONTIME: 6.995223 IONMODE: Negative Links: MassBank KNA00823; CHEBI 17794; KEGG C00197; KNAPSACK C00019551; PUBCHEM 3497; Comment: PrecursorMz=370.98, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 3 167.0956 29 185.0214 999 371.0439 16 NAME: ADP; LC-ESI-ITFT; MS2; m/z PRECURSORMZ: 426.02 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(n3)c(n2)c(nc3)n(c2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)1 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)/t4-,6-,7-,10-/m1/s1 INCHIKEY: InChIKey=WXNZTHHGJRFXKQ-UHFFFAOYSA-N COLLISIONENERGY: 35 FORMULA: C10H15N5O10P2 RETENTIONTIME: 8.92274 IONMODE: Negative Links: MassBank KNA00825; CAS 20398-34-9; CHEBI 16761; KEGG C00008; KNAPSACK C00019353; PUBCHEM 3310; Comment: PrecursorMz=426.02, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV Num Peaks: 12 134.0226 208 158.9569 40 193.0927 3 214.0863 4 273.0917 3 291.0224 14 328.0378 999 342.1622 1 407.9958 96 410.9507 1 425.1104 1 426.1208 1 NAME: Adenosine 5'-triphosphate; LC-ESI-ITFT; MS2; [M-2H]2- PRECURSORMZ: 252.5 PRECURSORTYPE: [M-2H]2- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL, Thermo Scientific Authors: Yoshikuni K, Tajiri M, Wada Y, Osaka Medical Center for Maternal and Child Health 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)OP(O)(=O)OP(O)(O)=O)1 INCHI: InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIKEY: InChIKey=WXNZTHHGJRFXKQ-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C10H16N5O13P3 RETENTIONTIME: 3.073477 IONMODE: Negative Links: MassBank MCH00019; CAS 56-65-5; CHEBI 15422; NIKKAJI j10.680A; Comment: PrecursorMz=252.5, PrecursorType=[M-2H]2-, InstrumentType=LC-ESI-ITFT, CE= Num Peaks: 11 78.89393 59 183.0117 1 193.9579 1 229.4993 1 230.5136 1 243.4933 1 273.1738 1 290.9032 1 328.0919 3 408.0102 1 426.0219 999 NAME: Adenosine 5'-triphosphate; LC-ESI-ITFT; MS2; [M-H]- PRECURSORMZ: 506 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITFT INSTRUMENT: LTQ Orbitrap XL, Thermo Scientific Authors: Yoshikuni K, Tajiri M, Wada Y, Osaka Medical Center for Maternal and Child Health 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)OP(O)(=O)OP(O)(O)=O)1 INCHI: InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIKEY: InChIKey=WXNZTHHGJRFXKQ-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C10H16N5O13P3 RETENTIONTIME: 0.908423 IONMODE: Negative Links: MassBank MCH00020; CAS 56-65-5; CHEBI 15422; NIKKAJI j10.680A; Comment: PrecursorMz=506, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITFT, CE= Num Peaks: 23 146.7608 1 158.8635 39 174.9888 2 176.8688 35 213.9867 6 221.0402 1 238.9681 3 246.3159 1 255.0206 1 256.8184 1 272.9973 33 290.9484 1 293.9753 1 310.121 1 352.9528 2 370.9348 19 390.0576 1 408.0003 999 409.0284 1 426.1263 3 470.0574 1 487.9893 34 585.8845 1 NAME: nPFOS; LC-ESI-QQ; MS2; CE10eV; [M-H]- PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28) INCHIKEY: InChIKey=WXNZTHHGJRFXKQ-UHFFFAOYSA-N COLLISIONENERGY: 10 FORMULA: C8HF17O3S RETENTIONTIME: 21.6367 IONMODE: Negative Links: MassBank FFF00293; CAS 4021-47-0(as Na salt); Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=10eV Num Peaks: 13 79.80997 64 83.03458 33 84.83428 7 98.73213 28 118.9429 7 134.8885 6 168.8613 20 179.9282 3 218.6684 5 229.8779 4 278.0977 3 358.338 3 499.0186 999 NAME: nPFOS; LC-ESI-QQ; MS2; CE20eV; [M-H]- PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28) INCHIKEY: InChIKey=RYMZZMVNJRMUDD-HGQWONQESA-N COLLISIONENERGY: 20 FORMULA: C8HF17O3S RETENTIONTIME: 21.596466 IONMODE: Negative Links: MassBank FFF00294; CAS 4021-47-0(as Na salt); Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20eV Num Peaks: 8 79.87564 19 83.03847 14 98.54843 17 119.0627 30 170.8336 5 279.664 4 329.9913 9 498.9551 999 NAME: nPFOS; LC-ESI-QQ; MS2; CE30eV; [M-H]- PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28) INCHIKEY: InChIKey=RYMZZMVNJRMUDD-HGQWONQESA-N COLLISIONENERGY: 30 FORMULA: C8HF17O3S RETENTIONTIME: 21.556232 IONMODE: Negative Links: MassBank FFF00295; CAS 4021-47-0(as Na salt); Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=30eV Num Peaks: 15 79.98768 655 83.06901 173 84.90763 37 99.01325 568 118.8975 150 129.8861 173 168.9832 132 179.6588 47 218.9758 50 229.6581 115 280.1559 31 330.1653 69 379.9506 48 394.7756 31 498.7786 999 NAME: nPFOS; LC-ESI-QQ; MS2; CE40eV; [M-H]- PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28) INCHIKEY: InChIKey=RYMZZMVNJRMUDD-HGQWONQESA-N COLLISIONENERGY: 40 FORMULA: C8HF17O3S RETENTIONTIME: 21.556284 IONMODE: Negative Links: MassBank FFF00296; CAS 4021-47-0(as Na salt); Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=40eV Num Peaks: 14 79.80241 999 83.08364 178 84.76359 104 98.69148 763 118.9867 206 129.7024 212 168.6405 231 179.9775 171 219.1233 50 229.9324 303 279.5701 88 329.7486 34 379.7992 42 498.7697 283 NAME: nPFOS; LC-ESI-QQ; MS2; CE50eV; [M-H]- PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28) INCHIKEY: InChIKey=RYMZZMVNJRMUDD-HGQWONQESA-N COLLISIONENERGY: 50 FORMULA: C8HF17O3S RETENTIONTIME: 21.475849 IONMODE: Negative Links: MassBank FFF00297; CAS 4021-47-0(as Na salt); Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=50eV Num Peaks: 13 79.74659 999 82.73233 272 98.74919 612 119.0621 150 129.8274 219 168.9183 215 180.2295 94 229.5219 56 277.2199 21 279.8832 21 394.7663 65 435.0521 26 499.2973 48 NAME: nPFOS; LC-ESI-QQ; MS2; CE60eV; [M-H]- PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28) INCHIKEY: InChIKey=RYMZZMVNJRMUDD-HGQWONQESA-N COLLISIONENERGY: 60 FORMULA: C8HF17O3S RETENTIONTIME: 21.395416 IONMODE: Negative Links: MassBank FFF00298; CAS 4021-47-0(as Na salt); Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=60eV Num Peaks: 14 79.74587 999 82.7332 254 98.74926 609 119.0241 145 129.7349 155 168.9449 163 180.1899 66 229.5378 118 277.2103 18 279.8959 22 312.7772 15 394.7647 49 435.0507 22 499.3067 49 NAME: isoPFOS; LC-ESI-QQ; MS2; CE10eV PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,7(21,22)23)2(10,11)3(12,13)4(14,15)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28) INCHIKEY: InChIKey=RYMZZMVNJRMUDD-HGQWONQESA-N COLLISIONENERGY: 10 FORMULA: C8HF17O3S RETENTIONTIME: 17.413918 IONMODE: Negative Links: MassBank FFF00299; Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=10eV Num Peaks: 10 79.51456 58 84.9466 20 98.78749 84 168.7352 149 179.6897 35 229.5816 11 280.1342 36 330.0574 26 430.8394 18 499.0127 999 NAME: isoPFOS; LC-ESI-QQ; MS2; CE20eV PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,7(21,22)23)2(10,11)3(12,13)4(14,15)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28) INCHIKEY: InChIKey=GRTOGORTSDXSFK-XJTZBENFSA-N COLLISIONENERGY: 20 FORMULA: C8HF17O3S RETENTIONTIME: 17.413918 IONMODE: Negative Links: MassBank FFF00300; Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20eV Num Peaks: 11 79.51689 71 82.69046 7 84.94066 19 98.7879 89 168.7352 160 179.6897 34 229.5816 10 280.1359 56 330.0578 28 430.8397 20 499.0129 999 NAME: isoPFOS; LC-ESI-QQ; MS2; CE30eV PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,7(21,22)23)2(10,11)3(12,13)4(14,15)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28) INCHIKEY: InChIKey=GRTOGORTSDXSFK-XJTZBENFSA-N COLLISIONENERGY: 30 FORMULA: C8HF17O3S RETENTIONTIME: 17.454184 IONMODE: Negative Links: MassBank FFF00301; Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=30eV Num Peaks: 21 62.73494 38 68.74407 59 79.82072 567 82.76289 613 84.87338 272 99.06144 492 118.8172 74 129.9594 421 145.518 27 169.0128 455 180.0056 436 219.1882 130 229.9746 495 279.9669 183 329.706 199 344.697 70 350.6588 44 364.493 42 408.5393 300 430.0173 114 498.9018 999 NAME: isoPFOS; LC-ESI-QQ; MS2; CE40eV PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,7(21,22)23)2(10,11)3(12,13)4(14,15)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28) INCHIKEY: InChIKey=GRTOGORTSDXSFK-XJTZBENFSA-N COLLISIONENERGY: 40 FORMULA: C8HF17O3S RETENTIONTIME: 17.413933 IONMODE: Negative Links: MassBank FFF00302; Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=40eV Num Peaks: 18 63.75938 74 68.68052 35 79.92465 999 82.80629 528 85.05207 45 98.80034 858 119.0845 121 130.1082 435 168.7406 553 180.2047 414 219.0296 72 230.2181 631 279.9549 209 330.119 282 376.9271 47 400.6487 35 481.1425 272 499.0564 542 NAME: isoPFOS; LC-ESI-QQ; MS2; CE50eV PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,7(21,22)23)2(10,11)3(12,13)4(14,15)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28) INCHIKEY: InChIKey=GRTOGORTSDXSFK-XJTZBENFSA-N COLLISIONENERGY: 50 FORMULA: C8HF17O3S RETENTIONTIME: 17.454233 IONMODE: Negative Links: MassBank FFF00303; Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=50eV Num Peaks: 16 63.73279 128 69.05619 42 73.95027 33 80.11513 999 83.15793 133 85.13244 76 99.04938 408 129.9542 456 169.0335 386 179.7732 109 191.0519 37 230.0692 278 321.5876 56 357.4803 40 412.7719 73 498.6934 35 NAME: isoPFOS; LC-ESI-QQ; MS2; CE60eV PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,7(21,22)23)2(10,11)3(12,13)4(14,15)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28) INCHIKEY: InChIKey=GRTOGORTSDXSFK-XJTZBENFSA-N COLLISIONENERGY: 60 FORMULA: C8HF17O3S RETENTIONTIME: 17.333483 IONMODE: Negative Links: MassBank FFF00304; Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=60eV Num Peaks: 8 79.74314 999 83.05012 179 94.95558 47 98.85048 781 130.2264 706 168.9806 124 229.5771 124 367.5446 86 NAME: 5mPFOS; LC-ESI-QQ; MS2; CE10eV PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,3(12,13)7(21,22)23)2(10,11)4(14,15)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28) INCHIKEY: InChIKey=KZNIFHPLKGYRTM-UHFFFAOYSA-N COLLISIONENERGY: 10 FORMULA: C8HF17O3S RETENTIONTIME: 15.765067 IONMODE: Negative Links: MassBank FFF00305; Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=10eV Num Peaks: 10 79.99552 35 91.3837 8 98.62056 21 119.0638 9 129.6357 50 219.1305 24 229.6595 78 280.0258 132 379.8384 23 499.0156 999 NAME: 5mPFOS; LC-ESI-QQ; MS2; CE20eV PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,3(12,13)7(21,22)23)2(10,11)4(14,15)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28) INCHIKEY: InChIKey=KZNIFHPLKGYRTM-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C8HF17O3S RETENTIONTIME: 15.684617 IONMODE: Negative Links: MassBank FFF00306; Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20eV Num Peaks: 4 279.8083 14 294.719 17 379.7868 81 499.0804 999 NAME: 5mPFOS; LC-ESI-QQ; MS2; CE30eV PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,3(12,13)7(21,22)23)2(10,11)4(14,15)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28) INCHIKEY: InChIKey=KZNIFHPLKGYRTM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C8HF17O3S RETENTIONTIME: 15.845417 IONMODE: Negative Links: MassBank FFF00307; Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=30eV Num Peaks: 16 79.8828 587 83.0368 174 98.71712 363 119.2905 65 130.0138 859 168.9948 59 179.8418 327 193.618 252 218.8965 166 229.6873 475 280.0899 412 310.6389 64 379.9868 85 429.6971 96 496.8161 45 498.8283 999 NAME: 5mPFOS; LC-ESI-QQ; MS2; CE40eV PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,3(12,13)7(21,22)23)2(10,11)4(14,15)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28) INCHIKEY: InChIKey=KZNIFHPLKGYRTM-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C8HF17O3S RETENTIONTIME: 15.8053 IONMODE: Negative Links: MassBank FFF00308; Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=40eV Num Peaks: 13 63.662 142 64.17913 185 77.099 123 79.86473 909 98.9962 596 118.738 196 129.8673 870 180.3539 999 219.001 93 229.9164 642 279.8102 436 316.9392 84 499.0808 429 NAME: 5mPFOS; LC-ESI-QQ; MS2; 50eV PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,3(12,13)7(21,22)23)2(10,11)4(14,15)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28) INCHIKEY: InChIKey=KZNIFHPLKGYRTM-UHFFFAOYSA-N COLLISIONENERGY: 50 FORMULA: C8HF17O3S RETENTIONTIME: 15.80525 IONMODE: Negative Links: MassBank FFF00309; Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=50eV Num Peaks: 12 63.76359 103 79.8626 999 82.69625 72 98.80897 437 119.2692 48 129.9422 878 180.2175 291 229.6554 383 280.0752 66 365.1256 73 413.1974 97 498.7314 67 NAME: 5mPFOS; LC-ESI-QQ; MS2; 60eV PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,3(12,13)7(21,22)23)2(10,11)4(14,15)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28) INCHIKEY: InChIKey=YBJHBAHKTGYVGT-ZKWXMUAHSA-N COLLISIONENERGY: 60 FORMULA: C8HF17O3S RETENTIONTIME: 15.92595 IONMODE: Negative Links: MassBank FFF00310; Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=60eV Num Peaks: 8 68.98839 95 79.76032 999 98.70687 321 129.6677 682 180.1521 80 229.3214 139 273.6245 31 338.9017 29 NAME: 4mPFOS; LC-ESI-QQ; MS2; CE10eV PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,2(10,11)4(14,15)7(21,22)23)3(12,13)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28) INCHIKEY: InChIKey=YBJHBAHKTGYVGT-ZKWXMUAHSA-N COLLISIONENERGY: 10 FORMULA: C8HF17O3S RETENTIONTIME: 15.483517 IONMODE: Negative Links: MassBank FFF00311; Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=10eV Num Peaks: 9 79.83497 30 83.02302 34 98.89847 66 118.9263 14 180.1906 50 229.8572 121 268.9361 22 330.0053 64 498.893 999 NAME: 4mPFOS; LC-ESI-QQ; MS2; CE20eV PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,2(10,11)4(14,15)7(21,22)23)3(12,13)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28) INCHIKEY: InChIKey=YBJHBAHKTGYVGT-ZKWXMUAHSA-N COLLISIONENERGY: 20 FORMULA: C8HF17O3S RETENTIONTIME: 15.282467 IONMODE: Negative Links: MassBank FFF00312; Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20eV Num Peaks: 8 104.1902 26 150.6344 34 230.0277 168 279.6996 140 329.7399 42 367.0891 17 434.5455 53 498.8901 999 NAME: 4mPFOS; LC-ESI-QQ; MS2; CE30eV PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,2(10,11)4(14,15)7(21,22)23)3(12,13)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28) INCHIKEY: InChIKey=YBJHBAHKTGYVGT-ZKWXMUAHSA-N COLLISIONENERGY: 30 FORMULA: C8HF17O3S RETENTIONTIME: 15.483517 IONMODE: Negative Links: MassBank FFF00313; Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=30eV Num Peaks: 15 61.4661 108 68.99541 78 79.85809 999 82.63506 793 85.00159 94 98.6981 462 119.1186 272 129.9956 318 168.6857 70 179.8156 785 230.0467 620 269.1846 225 311.2914 225 330.1123 299 499.1347 782 NAME: 4mPFOS; LC-ESI-QQ; MS2; CE40eV PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,2(10,11)4(14,15)7(21,22)23)3(12,13)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28) INCHIKEY: InChIKey=YBJHBAHKTGYVGT-ZKWXMUAHSA-N COLLISIONENERGY: 40 FORMULA: C8HF17O3S RETENTIONTIME: 15.443334 IONMODE: Negative Links: MassBank FFF00314; Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=40eV Num Peaks: 17 63.67109 69 80.04099 999 82.89721 72 99.10598 294 118.8989 242 129.922 350 169.2915 17 180.0333 286 230.087 290 279.6973 70 310.779 74 329.7436 233 394.7697 27 444.5485 37 462.6523 131 486.697 21 498.9524 181 NAME: 4mPFOS; LC-ESI-QQ; MS2; CE50eV PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,2(10,11)4(14,15)7(21,22)23)3(12,13)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28) INCHIKEY: InChIKey=RTIXKCRFFJGDFG-UHFFFAOYSA-N COLLISIONENERGY: 50 FORMULA: C8HF17O3S RETENTIONTIME: 15.483566 IONMODE: Negative Links: MassBank FFF00315; Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=50eV Num Peaks: 13 74.72455 40 79.99518 999 83.14423 249 98.87886 416 118.7389 424 130.0735 211 180.2136 354 229.8729 134 324.7831 23 330.2581 86 363.0279 62 400.6304 119 498.7958 103 NAME: 4mPFOS; LC-ESI-QQ; MS2; CE60eV PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,2(10,11)4(14,15)7(21,22)23)3(12,13)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28) INCHIKEY: InChIKey=RTIXKCRFFJGDFG-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C8HF17O3S RETENTIONTIME: 15.4835 IONMODE: Negative Links: MassBank FFF00316; Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=60eV Num Peaks: 8 79.99346 999 89.14469 51 98.77462 304 118.9776 344 129.7588 458 182.1442 33 229.772 244 341.858 56 NAME: 3mPFOS; LC-ESI-QQ; MS2; CE10eV PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,3(12,13)8(24,25)29(26,27)28)2(10,11)4(14,15)5(16,17)7(21,22)23/h(H,26,27,28) INCHIKEY: InChIKey=RTIXKCRFFJGDFG-UHFFFAOYSA-N COLLISIONENERGY: 10 FORMULA: C8HF17O3S RETENTIONTIME: 14.759583 IONMODE: Negative Links: MassBank FFF00317; Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=10eV Num Peaks: 10 79.69657 75 83.15383 24 98.84896 74 129.6989 106 169.0935 26 179.8385 63 268.7245 11 279.6433 98 319.0394 32 498.9576 999 NAME: 3mPFOS; LC-ESI-QQ; MS2; CE20eV PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,3(12,13)8(24,25)29(26,27)28)2(10,11)4(14,15)5(16,17)7(21,22)23/h(H,26,27,28) INCHIKEY: InChIKey=RTIXKCRFFJGDFG-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C8HF17O3S RETENTIONTIME: 15.00095 IONMODE: Negative Links: MassBank FFF00318; Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20eV Num Peaks: 9 80.15048 19 103.9514 26 129.6337 27 168.9284 42 242.9122 16 279.9113 83 350.5298 22 422.7526 168 499.1378 999 NAME: 3mPFOS; LC-ESI-QQ; MS2; CE30eV PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,3(12,13)8(24,25)29(26,27)28)2(10,11)4(14,15)5(16,17)7(21,22)23/h(H,26,27,28) INCHIKEY: InChIKey=RTIXKCRFFJGDFG-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C8HF17O3S RETENTIONTIME: 15.0009 IONMODE: Negative Links: MassBank FFF00319; Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=30eV Num Peaks: 15 79.63839 834 83.0125 216 98.95858 606 118.7779 101 130.0631 999 168.8499 345 180.2923 642 229.7611 43 260.9926 349 279.9029 674 319.0853 230 329.8065 171 361.4351 82 378.2589 211 498.8534 831 NAME: 3mPFOS; LC-ESI-QQ; MS2; CE40eV PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,3(12,13)8(24,25)29(26,27)28)2(10,11)4(14,15)5(16,17)7(21,22)23/h(H,26,27,28) INCHIKEY: InChIKey=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C8HF17O3S RETENTIONTIME: 15.000967 IONMODE: Negative Links: MassBank FFF00321; Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=40eV Num Peaks: 18 63.94832 65 68.9004 72 79.86595 795 82.66571 80 99.06995 405 118.9986 188 129.7475 999 146.6819 230 168.828 531 180.2766 226 229.6478 288 261.3985 158 270.8368 208 280.0178 451 364.3548 54 372.394 58 462.4048 121 498.9295 283 NAME: 3mPFOS; LC-ESI-QQ; MS2; CE50eV PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,3(12,13)8(24,25)29(26,27)28)2(10,11)4(14,15)5(16,17)7(21,22)23/h(H,26,27,28) INCHIKEY: InChIKey=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N COLLISIONENERGY: 50 FORMULA: C8HF17O3S RETENTIONTIME: 14.9607 IONMODE: Negative Links: MassBank FFF00322; Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=50eV Num Peaks: 12 68.86582 184 79.86398 911 83.01025 406 98.66744 677 118.6885 103 129.8778 999 169.2639 105 260.5718 238 280.0142 130 354.7372 200 411.2796 39 489.1817 31 NAME: 3mPFOS; LC-ESI-QQ; MS2; CE60eV PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,3(12,13)8(24,25)29(26,27)28)2(10,11)4(14,15)5(16,17)7(21,22)23/h(H,26,27,28) INCHIKEY: InChIKey=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C8HF17O3S RETENTIONTIME: 15.000916 IONMODE: Negative Links: MassBank FFF00323; Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=60eV Num Peaks: 12 64.0315 54 76.77122 164 80.0441 999 83.08899 136 98.93106 435 118.8749 435 129.8129 480 168.8768 233 213.8281 38 244.1851 192 432.8139 63 498.5644 155 NAME: 2mPFOS; LC-ESI-QQ; MS2; CE10eV PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,8(24,25)29(26,27)28)2(10,11)3(12,13)4(14,15)5(16,17)7(21,22)23/h(H,26,27,28) INCHIKEY: InChIKey=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N COLLISIONENERGY: 10 FORMULA: C8HF17O3S RETENTIONTIME: 15.161817 IONMODE: Negative Links: MassBank FFF00324; Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=10eV Num Peaks: 7 79.89918 70 99.0389 37 168.8754 28 219.028 103 230.0332 14 418.9903 31 498.8273 999 NAME: 2mPFOS; LC-ESI-QQ; MS2; CE20eV PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,8(24,25)29(26,27)28)2(10,11)3(12,13)4(14,15)5(16,17)7(21,22)23/h(H,26,27,28) INCHIKEY: InChIKey=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C8HF17O3S RETENTIONTIME: 15.362766 IONMODE: Negative Links: MassBank FFF00325; Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20eV Num Peaks: 7 79.71283 58 97.19252 35 98.7324 107 130.1623 39 169.0645 373 419.1114 37 498.8345 999 NAME: 2mPFOS; LC-ESI-QQ; MS2; CE30eV PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,8(24,25)29(26,27)28)2(10,11)3(12,13)4(14,15)5(16,17)7(21,22)23/h(H,26,27,28) INCHIKEY: InChIKey=GHBSPIPJMLAMEP-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C8HF17O3S RETENTIONTIME: 15.322683 IONMODE: Negative Links: MassBank FFF00326; Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=30eV Num Peaks: 8 79.84578 830 84.73995 89 99.16972 999 118.74 51 129.5854 105 169.0602 239 219.1107 797 498.9407 851 NAME: 2mPFOS; LC-ESI-QQ; MS2; CE40eV PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,8(24,25)29(26,27)28)2(10,11)3(12,13)4(14,15)5(16,17)7(21,22)23/h(H,26,27,28) INCHIKEY: InChIKey=GHBSPIPJMLAMEP-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C8HF17O3S RETENTIONTIME: 15.28245 IONMODE: Negative Links: MassBank FFF00327; Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=40eV Num Peaks: 9 68.9268 71 80.04511 999 82.58126 64 98.78411 887 103.4994 95 129.6378 205 218.7452 157 438.7518 123 498.9874 274 NAME: 2mPFOS; LC-ESI-QQ; MS2; CE50eV PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,8(24,25)29(26,27)28)2(10,11)3(12,13)4(14,15)5(16,17)7(21,22)23/h(H,26,27,28) INCHIKEY: InChIKey=IFYYFLINQYPWGJ-UHFFFAOYNA-N COLLISIONENERGY: 50 FORMULA: C8HF17O3S RETENTIONTIME: 15.322766 IONMODE: Negative Links: MassBank FFF00328; Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=50eV Num Peaks: 10 80.00651 802 82.90888 93 98.95325 999 118.6035 56 129.6515 805 339.0562 228 342.3601 68 352.8951 63 394.6131 78 462.4818 67 NAME: 2mPFOS; LC-ESI-QQ; MS2; CE60eV PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,8(24,25)29(26,27)28)2(10,11)3(12,13)4(14,15)5(16,17)7(21,22)23/h(H,26,27,28) INCHIKEY: InChIKey=IFYYFLINQYPWGJ-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C8HF17O3S RETENTIONTIME: 15.161834 IONMODE: Negative Links: MassBank FFF00329; Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=60eV Num Peaks: 5 79.74313 999 82.91258 194 99.00558 677 218.6777 233 422.6333 150 NAME: 1mPFOS; LC-ESI-QQ; MS2; CE10eV PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(20,21)22)2(11,12)4(15,16)6(19,8(23,24)25)29(26,27)28/h(H,26,27,28) INCHIKEY: InChIKey=JALVTHFTYRPDMB-UHFFFAOYNA-N COLLISIONENERGY: 10 FORMULA: C8HF17O3S RETENTIONTIME: 14.759617 IONMODE: Negative Links: MassBank FFF00330; Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=10eV Num Peaks: 6 98.79959 159 168.7323 85 219.0794 45 268.9099 16 418.7188 92 498.9577 999 NAME: 1mPFOS; LC-ESI-QQ; MS2; CE20eV PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(20,21)22)2(11,12)4(15,16)6(19,8(23,24)25)29(26,27)28/h(H,26,27,28) INCHIKEY: InChIKey=MOSFIJXAXDLOML-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C8HF17O3S RETENTIONTIME: 14.6792 IONMODE: Negative Links: MassBank FFF00331; Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20eV Num Peaks: 11 98.70178 205 118.6151 7 169.0587 128 219.1852 79 268.8489 37 341.8475 9 367.1655 49 384.6978 63 418.7851 182 452.774 36 498.8963 999 NAME: 1mPFOS; LC-ESI-QQ; MS2; CE30eV PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(20,21)22)2(11,12)4(15,16)6(19,8(23,24)25)29(26,27)28/h(H,26,27,28) INCHIKEY: InChIKey=MOSFIJXAXDLOML-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C8HF17O3S RETENTIONTIME: 14.840034 IONMODE: Negative Links: MassBank FFF00332; Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=30eV Num Peaks: 10 79.86682 61 98.87824 999 118.6986 143 169.087 437 218.9906 389 268.8212 304 340.7636 30 378.7129 72 418.7925 409 498.9584 452 NAME: 1mPFOS; LC-ESI-QQ; MS2; CE40eV PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(20,21)22)2(11,12)4(15,16)6(19,8(23,24)25)29(26,27)28/h(H,26,27,28) INCHIKEY: InChIKey=MOSFIJXAXDLOML-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C8HF17O3S RETENTIONTIME: 14.79985 IONMODE: Negative Links: MassBank FFF00333; Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=40eV Num Peaks: 10 99.05031 999 118.8835 314 129.9824 35 168.7612 396 218.7824 85 256.8022 101 269.242 41 324.8924 23 395.9759 69 439.8415 36 NAME: 1mPFOS; LC-ESI-QQ; MS2; CE50eV PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(20,21)22)2(11,12)4(15,16)6(19,8(23,24)25)29(26,27)28/h(H,26,27,28) INCHIKEY: InChIKey=MOSFIJXAXDLOML-UHFFFAOYSA-N COLLISIONENERGY: 50 FORMULA: C8HF17O3S RETENTIONTIME: 14.840067 IONMODE: Negative Links: MassBank FFF00334; Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=50eV Num Peaks: 10 79.60311 128 98.86918 999 118.8242 284 129.7106 113 168.6987 283 218.617 183 254.7681 45 406.5667 39 444.038 64 499.1106 165 NAME: 1mPFOS; LC-ESI-QQ; MS2; CE60eV PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(20,21)22)2(11,12)4(15,16)6(19,8(23,24)25)29(26,27)28/h(H,26,27,28) INCHIKEY: InChIKey=YCIXWYOBMVNGTB-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C8HF17O3S RETENTIONTIME: 14.920517 IONMODE: Negative Links: MassBank FFF00335; Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=60eV Num Peaks: 5 68.53801 44 79.66264 46 98.79315 999 168.9465 85 252.6598 54 NAME: 44m2PFOS; LC-ESI-QQ; MS2; CE10eV PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-2(10,4(13,14)8(24,25)29(26,27)28)1(5(15,16)17,6(18,19)20)3(11,12)7(21,22)23/h(H,26,27,28) INCHIKEY: InChIKey=YCIXWYOBMVNGTB-UHFFFAOYSA-N COLLISIONENERGY: 10 FORMULA: C8HF17O3S RETENTIONTIME: 12.5477 IONMODE: Negative Links: MassBank FFF00336; Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=10eV Num Peaks: 7 69.67779 16 79.7577 32 180.2897 172 230.0838 267 269.0844 488 280.0316 153 498.9473 999 NAME: 44m2PFOS; LC-ESI-QQ; MS2; CE20eV PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-2(10,4(13,14)8(24,25)29(26,27)28)1(5(15,16)17,6(18,19)20)3(11,12)7(21,22)23/h(H,26,27,28) INCHIKEY: InChIKey=YCIXWYOBMVNGTB-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C8HF17O3S RETENTIONTIME: 12.547684 IONMODE: Negative Links: MassBank FFF00337; Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20eV Num Peaks: 7 99.23434 63 179.9487 24 230.2202 216 268.8942 593 279.7616 123 319.124 327 498.9081 999 NAME: 44m2PFOS; LC-ESI-QQ; MS2; CE30eV PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-2(10,4(13,14)8(24,25)29(26,27)28)1(5(15,16)17,6(18,19)20)3(11,12)7(21,22)23/h(H,26,27,28) INCHIKEY: InChIKey=YCIXWYOBMVNGTB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C8HF17O3S RETENTIONTIME: 12.507433 IONMODE: Negative Links: MassBank FFF00338; Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=30eV Num Peaks: 10 68.808 234 80.05043 340 129.7985 151 180.1248 335 229.935 369 268.809 999 279.8788 115 430.6546 126 431.3551 105 498.659 501 NAME: 44m2PFOS; LC-ESI-QQ; MS2; CE40eV PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-2(10,4(13,14)8(24,25)29(26,27)28)1(5(15,16)17,6(18,19)20)3(11,12)7(21,22)23/h(H,26,27,28) INCHIKEY: InChIKey=YCIXWYOBMVNGTB-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C8HF17O3S RETENTIONTIME: 12.547717 IONMODE: Negative Links: MassBank FFF00339; Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=40eV Num Peaks: 12 69.1176 897 79.9864 785 98.96946 112 118.7454 286 129.9204 256 179.6671 364 219.3286 62 230.1026 363 269.0901 999 318.7683 53 373.123 52 412.4962 54 NAME: 44m2PFOS; LC-ESI-QQ; MS2; CE50eV PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-2(10,4(13,14)8(24,25)29(26,27)28)1(5(15,16)17,6(18,19)20)3(11,12)7(21,22)23/h(H,26,27,28) INCHIKEY: InChIKey=QRPLZGZHJABGRS-UHFFFAOYNA-N COLLISIONENERGY: 50 FORMULA: C8HF17O3S RETENTIONTIME: 12.507466 IONMODE: Negative Links: MassBank FFF00340; Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=50eV Num Peaks: 9 69.10981 537 79.78311 999 118.8813 76 129.8673 571 179.7182 135 219.3135 90 223.1378 63 230.1527 86 269.2462 451 NAME: 44m2PFOS; LC-ESI-QQ; MS2; CE60eV PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: FC(F)(F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O INCHI: InChI=1S/C8HF17O3S/c9-2(10,4(13,14)8(24,25)29(26,27)28)1(5(15,16)17,6(18,19)20)3(11,12)7(21,22)23/h(H,26,27,28) INCHIKEY: InChIKey=QRPLZGZHJABGRS-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C8HF17O3S RETENTIONTIME: 12.547733 IONMODE: Negative Links: MassBank FFF00341; Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=60eV Num Peaks: 9 61.71613 77 68.71994 606 79.74913 999 118.9277 96 129.6065 426 244.3761 63 268.8586 392 326.8765 445 382.0851 54 NAME: nPFOA; LC-ESI-QQ; MS2; CE10eV PRECURSORMZ: 413 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=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/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25) INCHIKEY: InChIKey=WGPCZPLRVAWXPW-UHFFFAOYNA-N COLLISIONENERGY: 10 FORMULA: C8HF15O2 RETENTIONTIME: 20.812283 IONMODE: Negative Links: MassBank FFF00342; CAS 95328-99-7(as ammonium salt); Comment: PrecursorMz=413, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=10eV Num Peaks: 6 119.1144 91 169.1425 261 219.1794 154 368.9247 999 403.2475 38 412.7946 242 NAME: nPFOA; LC-ESI-QQ; MS2; CE20eV PRECURSORMZ: 413 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=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/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25) INCHIKEY: InChIKey=WGPCZPLRVAWXPW-UHFFFAOYNA-N COLLISIONENERGY: 20 FORMULA: C8HF15O2 RETENTIONTIME: 20.8927 IONMODE: Negative Links: MassBank FFF00343; CAS 95328-99-7(as ammonium salt); Comment: PrecursorMz=413, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20eV Num Peaks: 7 119 298 168.6636 999 219.0422 238 369.2625 77 381.1302 176 410.6729 108 412.7059 80 NAME: nPFOA; LC-ESI-QQ; MS2; CE30eV PRECURSORMZ: 413 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=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/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25) INCHIKEY: InChIKey=WGPCZPLRVAWXPW-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C8HF15O2 RETENTIONTIME: 21.093733 IONMODE: Negative Links: MassBank FFF00344; CAS 95328-99-7(as ammonium salt); Comment: PrecursorMz=413, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=30eV Num Peaks: 3 119.1433 452 168.8618 999 219.043 239 NAME: nPFOA; LC-ESI-QQ; MS2; CE40eV PRECURSORMZ: 413 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=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/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25) INCHIKEY: InChIKey=RHMXXJGYXNZAPX-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C8HF15O2 RETENTIONTIME: 21.013399 IONMODE: Negative Links: MassBank FFF00345; CAS 95328-99-7(as ammonium salt); Comment: PrecursorMz=413, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=40eV Num Peaks: 4 68.67071 380 118.9386 999 168.932 798 257.968 144 NAME: nPFOA; LC-ESI-QQ; MS2; CE50eV PRECURSORMZ: 413 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=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/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25) INCHIKEY: InChIKey=RHMXXJGYXNZAPX-UHFFFAOYSA-N COLLISIONENERGY: 50 FORMULA: C8HF15O2 RETENTIONTIME: 21.01335 IONMODE: Negative Links: MassBank FFF00346; CAS 95328-99-7(as ammonium salt); Comment: PrecursorMz=413, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=50eV Num Peaks: 1 119.1043 999 NAME: isoPFOA; LC-ESI-QQ; MS2; CE10eV PRECURSORMZ: 413 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F INCHI: InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(12,13)6(16,17)5(14,15)3(11,7(18,19)20)8(21,22)23/h(H,24,25) INCHIKEY: InChIKey=RHMXXJGYXNZAPX-UHFFFAOYSA-N COLLISIONENERGY: 10 FORMULA: C8HF15O2 RETENTIONTIME: 16.951433 IONMODE: Negative Links: MassBank FFF00347; Comment: PrecursorMz=413, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=10eV Num Peaks: 7 85.26471 40 168.9983 971 219.0362 324 267.321 32 368.9327 999 394.5763 74 412.7862 609 NAME: isoPFOA; LC-ESI-QQ; MS2; CE20eV PRECURSORMZ: 413 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F INCHI: InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(12,13)6(16,17)5(14,15)3(11,7(18,19)20)8(21,22)23/h(H,24,25) INCHIKEY: InChIKey=RHMXXJGYXNZAPX-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C8HF15O2 RETENTIONTIME: 16.911217 IONMODE: Negative Links: MassBank FFF00348; Comment: PrecursorMz=413, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20eV Num Peaks: 6 169.293 999 218.7464 199 309.1046 281 365.1354 225 380.9448 573 394.5289 334 NAME: isoPFOA; LC-ESI-QQ; MS2; CE30eV PRECURSORMZ: 413 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F INCHI: InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(12,13)6(16,17)5(14,15)3(11,7(18,19)20)8(21,22)23/h(H,24,25) INCHIKEY: InChIKey=RHMXXJGYXNZAPX-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C8HF15O2 RETENTIONTIME: 16.911249 IONMODE: Negative Links: MassBank FFF00349; Comment: PrecursorMz=413, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=30eV Num Peaks: 4 73.79611 46 169.1219 999 219.1538 179 413.0251 244 NAME: isoPFOA; LC-ESI-QQ; MS2; CE40eV PRECURSORMZ: 413 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F INCHI: InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(12,13)6(16,17)5(14,15)3(11,7(18,19)20)8(21,22)23/h(H,24,25) INCHIKEY: InChIKey=PFTAWBLQPZVEMU-UKRRQHHQSA-N COLLISIONENERGY: 40 FORMULA: C8HF15O2 RETENTIONTIME: 16.871017 IONMODE: Negative Links: MassBank FFF00350; Comment: PrecursorMz=413, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=40eV Num Peaks: 2 169.1938 999 219.0462 86 NAME: isoPFOA; LC-ESI-QQ; MS2; CE50eV PRECURSORMZ: 413 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F INCHI: InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(12,13)6(16,17)5(14,15)3(11,7(18,19)20)8(21,22)23/h(H,24,25) INCHIKEY: InChIKey=PFTAWBLQPZVEMU-UKRRQHHQSA-N COLLISIONENERGY: 50 FORMULA: C8HF15O2 RETENTIONTIME: 16.991734 IONMODE: Negative Links: MassBank FFF00351; Comment: PrecursorMz=413, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=50eV Num Peaks: 1 169.1273 999 NAME: 5mPFOA; LC-ESI-QQ; MS2; CE10eV PRECURSORMZ: 413 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(12,13)5(14,15)3(11,7(18,19)20)6(16,17)8(21,22)23/h(H,24,25) INCHIKEY: InChIKey=PFTAWBLQPZVEMU-UKRRQHHQSA-N COLLISIONENERGY: 10 FORMULA: C8HF15O2 RETENTIONTIME: 15.423233 IONMODE: Negative Links: MassBank FFF00352; Comment: PrecursorMz=413, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=10eV Num Peaks: 7 118.9237 119 169.1587 781 218.9027 999 278.8009 112 326.5704 74 369.0129 429 413.1884 715 NAME: 5mPFOA; LC-ESI-QQ; MS2; CE20eV PRECURSORMZ: 413 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(12,13)5(14,15)3(11,7(18,19)20)6(16,17)8(21,22)23/h(H,24,25) INCHIKEY: InChIKey=PFTAWBLQPZVEMU-UKRRQHHQSA-N COLLISIONENERGY: 20 FORMULA: C8HF15O2 RETENTIONTIME: 15.584066 IONMODE: Negative Links: MassBank FFF00353; Comment: PrecursorMz=413, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20eV Num Peaks: 3 118.7701 999 219.3837 262 412.5857 507 NAME: 5mPFOA; LC-ESI-QQ; MS2; CE30eV PRECURSORMZ: 413 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(12,13)5(14,15)3(11,7(18,19)20)6(16,17)8(21,22)23/h(H,24,25) INCHIKEY: InChIKey=PFTAWBLQPZVEMU-UKRRQHHQSA-N COLLISIONENERGY: 30 FORMULA: C8HF15O2 RETENTIONTIME: 15.584 IONMODE: Negative Links: MassBank FFF00354; Comment: PrecursorMz=413, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=30eV Num Peaks: 5 78.59713 81 118.784 646 124.6571 103 219.1212 999 407.1985 98 NAME: 5mPFOA; LC-ESI-QQ; MS2; CE40eV PRECURSORMZ: 413 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(12,13)5(14,15)3(11,7(18,19)20)6(16,17)8(21,22)23/h(H,24,25) INCHIKEY: InChIKey=ILEDWLMCKZNDJK-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C8HF15O2 RETENTIONTIME: 15.66455 IONMODE: Negative Links: MassBank FFF00355; Comment: PrecursorMz=413, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=40eV Num Peaks: 2 118.7751 999 194.7014 822 NAME: 5mPFOA; LC-ESI-QQ; MS2; CE50eV PRECURSORMZ: 413 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(12,13)5(14,15)3(11,7(18,19)20)6(16,17)8(21,22)23/h(H,24,25) INCHIKEY: InChIKey=ILEDWLMCKZNDJK-UHFFFAOYSA-N COLLISIONENERGY: 50 FORMULA: C8HF15O2 RETENTIONTIME: 15.704717 IONMODE: Negative Links: MassBank FFF00356; Comment: PrecursorMz=413, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=50eV Num Peaks: 4 69.24717 999 118.6202 540 128.0771 138 197.012 156 NAME: 4mPFOA; LC-ESI-QQ; MS2; CE10eV PRECURSORMZ: 413 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(12,13)3(11,7(18,19)20)5(14,15)6(16,17)8(21,22)23/h(H,24,25) INCHIKEY: InChIKey=ILEDWLMCKZNDJK-UHFFFAOYSA-N COLLISIONENERGY: 10 FORMULA: C8HF15O2 RETENTIONTIME: 15.78515 IONMODE: Negative Links: MassBank FFF00357; Comment: PrecursorMz=413, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=10eV Num Peaks: 6 118.7025 346 219.2953 470 276.7026 64 369.1125 999 380.426 48 412.8916 224 NAME: 4mPFOA; LC-ESI-QQ; MS2; CE20eV PRECURSORMZ: 413 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(12,13)3(11,7(18,19)20)5(14,15)6(16,17)8(21,22)23/h(H,24,25) INCHIKEY: InChIKey=ILEDWLMCKZNDJK-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C8HF15O2 RETENTIONTIME: 15.986267 IONMODE: Negative Links: MassBank FFF00358; Comment: PrecursorMz=413, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20eV Num Peaks: 5 118.7511 999 304.8373 138 366.7818 131 368.9199 229 394.6669 254 NAME: 4mPFOA; LC-ESI-QQ; MS2; CE30eV PRECURSORMZ: 413 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(12,13)3(11,7(18,19)20)5(14,15)6(16,17)8(21,22)23/h(H,24,25) INCHIKEY: InChIKey=ILEDWLMCKZNDJK-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C8HF15O2 RETENTIONTIME: 15.624284 IONMODE: Negative Links: MassBank FFF00359; Comment: PrecursorMz=413, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=30eV Num Peaks: 4 118.7885 999 168.9625 63 218.7928 68 298.8579 138 NAME: 4mPFOA; LC-ESI-QQ; MS2; CE40eV PRECURSORMZ: 413 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(12,13)3(11,7(18,19)20)5(14,15)6(16,17)8(21,22)23/h(H,24,25) INCHIKEY: InChIKey=XHEFDIBZLJXQHF-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C8HF15O2 RETENTIONTIME: 15.785183 IONMODE: Negative Links: MassBank FFF00360; Comment: PrecursorMz=413, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=40eV Num Peaks: 1 118.7474 999 NAME: 4mPFOA; LC-ESI-QQ; MS2; CE50eV PRECURSORMZ: 413 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(12,13)3(11,7(18,19)20)5(14,15)6(16,17)8(21,22)23/h(H,24,25) INCHIKEY: InChIKey=XHEFDIBZLJXQHF-UHFFFAOYSA-N COLLISIONENERGY: 50 FORMULA: C8HF15O2 RETENTIONTIME: 15.825417 IONMODE: Negative Links: MassBank FFF00361; Comment: PrecursorMz=413, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=50eV Num Peaks: 3 68.758 252 118.6235 999 363.9615 121 NAME: 3mPFOA; LC-ESI-QQ; MS2; CE10eV PRECURSORMZ: 413 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,7(18,19)20)4(12,13)5(14,15)6(16,17)8(21,22)23/h(H,24,25) INCHIKEY: InChIKey=XHEFDIBZLJXQHF-UHFFFAOYSA-N COLLISIONENERGY: 10 FORMULA: C8HF15O2 RETENTIONTIME: 15.061216 IONMODE: Negative Links: MassBank FFF00362; Comment: PrecursorMz=413, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=10eV Num Peaks: 4 168.6565 167 218.7465 53 369.0696 999 412.8978 143 NAME: 3mPFOA; LC-ESI-QQ; MS2; CE20eV PRECURSORMZ: 413 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,7(18,19)20)4(12,13)5(14,15)6(16,17)8(21,22)23/h(H,24,25) INCHIKEY: InChIKey=XHEFDIBZLJXQHF-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C8HF15O2 RETENTIONTIME: 15.302567 IONMODE: Negative Links: MassBank FFF00363; Comment: PrecursorMz=413, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20eV Num Peaks: 3 168.7743 259 395.1192 174 412.9046 999 NAME: 3mPFOA; LC-ESI-QQ; MS2; CE30eV PRECURSORMZ: 413 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,7(18,19)20)4(12,13)5(14,15)6(16,17)8(21,22)23/h(H,24,25) INCHIKEY: InChIKey=XHEFDIBZLJXQHF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C8HF15O2 RETENTIONTIME: 14.940583 IONMODE: Negative Links: MassBank FFF00364; Comment: PrecursorMz=413, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=30eV Num Peaks: 3 107.3163 194 168.7952 999 280.7541 359 NAME: 3mPFOA; LC-ESI-QQ; MS2; CE40eV PRECURSORMZ: 413 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,7(18,19)20)4(12,13)5(14,15)6(16,17)8(21,22)23/h(H,24,25) INCHIKEY: InChIKey=GZYPWOGIYAIIPV-JBDTYSNRSA-N COLLISIONENERGY: 40 FORMULA: C8HF15O2 RETENTIONTIME: 15.141733 IONMODE: Negative Links: MassBank FFF00365; Comment: PrecursorMz=413, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=40eV Num Peaks: 4 188.452 373 218.6143 999 231.0484 918 372.7745 836 NAME: 44m2PFOA; LC-ESI-QQ; MS2; CE10eV PRECURSORMZ: 413 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)C(F)(F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(11,12)3(6(15,16)17,7(18,19)20)5(13,14)8(21,22)23/h(H,24,25) INCHIKEY: InChIKey=GZYPWOGIYAIIPV-JBDTYSNRSA-N COLLISIONENERGY: 10 FORMULA: C8HF15O2 RETENTIONTIME: 13.17105 IONMODE: Negative Links: MassBank FFF00366; Comment: PrecursorMz=413, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=10eV Num Peaks: 5 118.8754 148 169.1968 624 269.0282 999 368.7634 601 412.9085 165 NAME: 44m2PFOA; LC-ESI-QQ; MS2; CE20eV PRECURSORMZ: 413 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)C(F)(F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(11,12)3(6(15,16)17,7(18,19)20)5(13,14)8(21,22)23/h(H,24,25) INCHIKEY: InChIKey=GZYPWOGIYAIIPV-JBDTYSNRSA-N COLLISIONENERGY: 20 FORMULA: C8HF15O2 RETENTIONTIME: 13.050384 IONMODE: Negative Links: MassBank FFF00367; Comment: PrecursorMz=413, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20eV Num Peaks: 6 118.8785 999 268.9039 556 337.1111 474 368.9869 79 381.0735 714 394.4697 93 NAME: 44m2PFOA; LC-ESI-QQ; MS2; CE30eV PRECURSORMZ: 413 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)C(F)(F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(11,12)3(6(15,16)17,7(18,19)20)5(13,14)8(21,22)23/h(H,24,25) INCHIKEY: InChIKey=GZYPWOGIYAIIPV-JBDTYSNRSA-N COLLISIONENERGY: 30 FORMULA: C8HF15O2 RETENTIONTIME: 13.090584 IONMODE: Negative Links: MassBank FFF00368; Comment: PrecursorMz=413, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=30eV Num Peaks: 5 68.76259 283 118.884 558 168.7228 711 218.8688 164 269.0163 999 NAME: 44m2PFOA; LC-ESI-QQ; MS2; CE40eV PRECURSORMZ: 413 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)C(F)(F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(11,12)3(6(15,16)17,7(18,19)20)5(13,14)8(21,22)23/h(H,24,25) INCHIKEY: InChIKey=GZYPWOGIYAIIPV-JBDTYSNRSA-N COLLISIONENERGY: 40 FORMULA: C8HF15O2 RETENTIONTIME: 13.2113 IONMODE: Negative Links: MassBank FFF00369; Comment: PrecursorMz=413, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=40eV Num Peaks: 8 68.76335 778 119.167 192 168.8691 315 232.6284 207 269.2486 999 296.3316 176 320.9501 325 369.0842 306 NAME: 55m2PFOA; LC-ESI-QQ; MS2; CE10eV PRECURSORMZ: 413 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F INCHI: InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(11,12)5(13,14)3(6(15,16)17,7(18,19)20)8(21,22)23/h(H,24,25) INCHIKEY: InChIKey=NODILNFGTFIURN-UHFFFAOYNA-N COLLISIONENERGY: 10 FORMULA: C8HF15O2 RETENTIONTIME: 13.573216 IONMODE: Negative Links: MassBank FFF00370; Comment: PrecursorMz=413, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=10eV Num Peaks: 4 192.4669 235 218.6785 772 345.1692 119 412.9624 999 NAME: 55m2PFOA; LC-ESI-QQ; MS2; CE30eV PRECURSORMZ: 498.9 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ, Waters Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F INCHI: InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(11,12)5(13,14)3(6(15,16)17,7(18,19)20)8(21,22)23/h(H,24,25) INCHIKEY: InChIKey=NODILNFGTFIURN-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C8HF15O2 RETENTIONTIME: 13.573167 IONMODE: Negative Links: MassBank FFF00371; Comment: PrecursorMz=498.9, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=30eV Num Peaks: 3 210.5972 174 219.2174 999 252.5435 234 NAME: 33FTA; LC-ESI-QQ; MS2; CE10; [M-H]- PRECURSORMZ: 241 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ MS (Waters) Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)CCC(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C6H5F7O2/c7-4(8,2-1-3(14)15)5(9,10)6(11,12)13/h1-2H2,(H,14,15) INCHIKEY: InChIKey=NODILNFGTFIURN-UHFFFAOYNA-N COLLISIONENERGY: 10 FORMULA: C6H5F7O2 RETENTIONTIME: 0.016817 IONMODE: Negative Links: MassBank FFF00373; CAS 356-02-5; Comment: PrecursorMz=241, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=10 Num Peaks: 9 62.9995 769 116.9628 41 136.9566 239 156.9856 105 177.0375 999 177.6864 101 180.9962 17 221.0868 42 241.0703 258 NAME: 33FTA; LC-ESI-QQ; MS2; CE20; [M-H]- PRECURSORMZ: 241 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ MS (Waters) Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)CCC(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C6H5F7O2/c7-4(8,2-1-3(14)15)5(9,10)6(11,12)13/h1-2H2,(H,14,15) INCHIKEY: InChIKey=NODILNFGTFIURN-UHFFFAOYNA-N COLLISIONENERGY: 20 FORMULA: C6H5F7O2 RETENTIONTIME: 0.016817 IONMODE: Negative Links: MassBank FFF00374; CAS 356-02-5; Comment: PrecursorMz=241, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20 Num Peaks: 18 66.79204 518 67.03638 650 68.80571 59 69.05328 34 80.64985 36 80.91128 127 81.1204 166 104.8954 79 105.2819 40 116.529 64 116.7324 806 116.9648 999 117.1982 836 124.698 49 130.8167 32 131.1062 42 132.8795 37 137.164 54 NAME: 33FTA; LC-ESI-QQ; MS2; CE30; [M-H]- PRECURSORMZ: 241 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ MS (Waters) Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)CCC(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C6H5F7O2/c7-4(8,2-1-3(14)15)5(9,10)6(11,12)13/h1-2H2,(H,14,15) INCHIKEY: InChIKey=NODILNFGTFIURN-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C6H5F7O2 RETENTIONTIME: 0.016817 IONMODE: Negative Links: MassBank FFF00375; CAS 356-02-5; Comment: PrecursorMz=241, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=30 Num Peaks: 11 62.31319 56 62.99789 324 116.9664 999 131.081 28 133.0298 55 136.955 535 153.0298 22 156.9836 30 168.9652 27 176.9828 18 180.995 40 NAME: 33FTA; LC-ESI-QQ; MS2; CE40; [M-H]- PRECURSORMZ: 241 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ MS (Waters) Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)CCC(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C6H5F7O2/c7-4(8,2-1-3(14)15)5(9,10)6(11,12)13/h1-2H2,(H,14,15) INCHIKEY: InChIKey=JDCPEKQWFDWQLI-UHFFFAOYNA-N COLLISIONENERGY: 40 FORMULA: C6H5F7O2 RETENTIONTIME: 0.016833 IONMODE: Negative Links: MassBank FFF00376; CAS 356-02-5; Comment: PrecursorMz=241, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=40 Num Peaks: 8 63.00381 45 66.97053 22 104.9266 16 116.9665 999 130.328 15 131.019 52 133.0268 57 137.0638 100 NAME: 33FTA; LC-ESI-QQ; MS2; CE50; [M-H]- PRECURSORMZ: 241 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ MS (Waters) Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)CCC(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C6H5F7O2/c7-4(8,2-1-3(14)15)5(9,10)6(11,12)13/h1-2H2,(H,14,15) INCHIKEY: InChIKey=JDCPEKQWFDWQLI-UHFFFAOYNA-N COLLISIONENERGY: 50 FORMULA: C6H5F7O2 RETENTIONTIME: 0.016817 IONMODE: Negative Links: MassBank FFF00377; CAS 356-02-5; Comment: PrecursorMz=241, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=50 Num Peaks: 6 66.96886 120 104.9257 27 116.9666 999 131.0192 36 132.9248 29 137.0633 25 NAME: 33FTA; LC-ESI-QQ; MS2; CE60; [M-H]- PRECURSORMZ: 241 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ MS (Waters) Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)CCC(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C6H5F7O2/c7-4(8,2-1-3(14)15)5(9,10)6(11,12)13/h1-2H2,(H,14,15) INCHIKEY: InChIKey=JDCPEKQWFDWQLI-UHFFFAOYNA-N COLLISIONENERGY: 60 FORMULA: C6H5F7O2 RETENTIONTIME: 0.016817 IONMODE: Negative Links: MassBank FFF00378; CAS 356-02-5; Comment: PrecursorMz=241, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=60 Num Peaks: 10 63.00118 15 66.97629 318 69.07732 12 80.97198 42 104.91 44 116.245 34 116.9656 999 131.0642 45 132.9023 28 136.9451 18 NAME: 53FTA; LC-ESI-QQ; MS2; CE10; [M-H]- PRECURSORMZ: 341 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ MS (Waters) Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8H5F11O2/c9-4(10,2-1-3(20)21)5(11,12)6(13,14)7(15,16)8(17,18)19/h1-2H2,(H,20,21) INCHIKEY: InChIKey=JDCPEKQWFDWQLI-UHFFFAOYNA-N COLLISIONENERGY: 10 FORMULA: C8H5F11O2 RETENTIONTIME: 0.016833 IONMODE: Negative Links: MassBank FFF00380; CAS 914637-49-3; Comment: PrecursorMz=341, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=10 Num Peaks: 5 62.93355 130 216.9846 261 237.0357 999 257.0611 220 341.0587 144 NAME: 53FTA; LC-ESI-QQ; MS2; CE20; [M-H]- PRECURSORMZ: 341 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ MS (Waters) Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8H5F11O2/c9-4(10,2-1-3(20)21)5(11,12)6(13,14)7(15,16)8(17,18)19/h1-2H2,(H,20,21) INCHIKEY: InChIKey=JDCPEKQWFDWQLI-UHFFFAOYNA-N COLLISIONENERGY: 20 FORMULA: C8H5F11O2 RETENTIONTIME: 0.016833 IONMODE: Negative Links: MassBank FFF00381; CAS 914637-49-3; Comment: PrecursorMz=341, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20 Num Peaks: 3 62.92842 36 216.9842 999 237.036 732 NAME: 53FTA; LC-ESI-QQ; MS2; CE30; [M-H]- PRECURSORMZ: 341 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ MS (Waters) Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8H5F11O2/c9-4(10,2-1-3(20)21)5(11,12)6(13,14)7(15,16)8(17,18)19/h1-2H2,(H,20,21) INCHIKEY: InChIKey=PSFDQSOCUJVVGF-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C8H5F11O2 RETENTIONTIME: 0.016833 IONMODE: Negative Links: MassBank FFF00382; CAS 914637-49-3; Comment: PrecursorMz=341, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=30 Num Peaks: 3 167.0662 76 216.9835 999 237.0363 68 NAME: 53FTA; LC-ESI-QQ; MS2; CE40; [M-H]- PRECURSORMZ: 341 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ MS (Waters) Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8H5F11O2/c9-4(10,2-1-3(20)21)5(11,12)6(13,14)7(15,16)8(17,18)19/h1-2H2,(H,20,21) INCHIKEY: InChIKey=PSFDQSOCUJVVGF-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C8H5F11O2 RETENTIONTIME: 0.016833 IONMODE: Negative Links: MassBank FFF00383; CAS 914637-49-3; Comment: PrecursorMz=341, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=40 Num Peaks: 8 62.83815 35 97.98643 104 116.9648 63 143.0036 129 147.9639 35 166.9539 551 216.3512 230 216.9841 999 NAME: 53FTA; LC-ESI-QQ; MS2; CE50; [M-H]- PRECURSORMZ: 341 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ MS (Waters) Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8H5F11O2/c9-4(10,2-1-3(20)21)5(11,12)6(13,14)7(15,16)8(17,18)19/h1-2H2,(H,20,21) INCHIKEY: InChIKey=PSFDQSOCUJVVGF-UHFFFAOYSA-N COLLISIONENERGY: 50 FORMULA: C8H5F11O2 RETENTIONTIME: 0.016883 IONMODE: Negative Links: MassBank FFF00384; CAS 914637-49-3; Comment: PrecursorMz=341, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=50 Num Peaks: 13 62.81494 52 68.9714 42 92.82584 180 97.98289 720 116.9631 383 117.6648 32 118.9038 35 143.0014 567 143.6485 57 147.909 98 167.0616 999 181.1756 34 216.9806 371 NAME: 53FTA; LC-ESI-QQ; MS2; CE60; [M-H]- PRECURSORMZ: 341 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ MS (Waters) Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8H5F11O2/c9-4(10,2-1-3(20)21)5(11,12)6(13,14)7(15,16)8(17,18)19/h1-2H2,(H,20,21) INCHIKEY: InChIKey=PSFDQSOCUJVVGF-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C8H5F11O2 RETENTIONTIME: 0.016817 IONMODE: Negative Links: MassBank FFF00385; CAS 914637-49-3; Comment: PrecursorMz=341, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=60 Num Peaks: 16 62.97524 64 66.98661 67 68.78828 89 92.30122 140 92.83145 412 93.49123 47 97.98078 999 98.54199 153 113.9744 30 116.9603 515 128.8424 43 142.9986 428 143.6324 49 147.9225 75 167.0611 448 217.0517 120 NAME: 73FTA; LC-ESI-QQ; MS2; CE10; [M-H]- PRECURSORMZ: 441 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ MS (Waters) Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C10H5F15O2/c11-4(12,2-1-3(26)27)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h1-2H2,(H,26,27) INCHIKEY: InChIKey=PSFDQSOCUJVVGF-UHFFFAOYSA-N COLLISIONENERGY: 10 FORMULA: C10H5F15O2 RETENTIONTIME: 0.016817 IONMODE: Negative Links: MassBank FFF00387; CAS 812-70-4; Comment: PrecursorMz=441, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=10 Num Peaks: 5 62.94361 69 317.027 320 337.0077 999 357.0947 85 441.0142 256 NAME: 73FTA; LC-ESI-QQ; MS2; CE20; [M-H]- PRECURSORMZ: 441 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ MS (Waters) Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C10H5F15O2/c11-4(12,2-1-3(26)27)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h1-2H2,(H,26,27) INCHIKEY: InChIKey=BXNJHAXVSOCGBA-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C10H5F15O2 RETENTIONTIME: 0.016817 IONMODE: Negative Links: MassBank FFF00388; CAS 812-70-4; Comment: PrecursorMz=441, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20 Num Peaks: 10 266.8869 61 267.1266 61 316.8001 733 317.0335 999 317.2584 618 317.4814 51 336.7446 170 336.9467 424 337.1845 394 337.3912 81 NAME: 73FTA; LC-ESI-QQ; MS2; CE30; [M-H]- PRECURSORMZ: 441 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ MS (Waters) Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C10H5F15O2/c11-4(12,2-1-3(26)27)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h1-2H2,(H,26,27) INCHIKEY: InChIKey=BXNJHAXVSOCGBA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C10H5F15O2 RETENTIONTIME: 0.016817 IONMODE: Negative Links: MassBank FFF00389; CAS 812-70-4; Comment: PrecursorMz=441, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=30 Num Peaks: 4 167.1111 31 267.0136 484 317.0275 999 337.0007 48 NAME: 73FTA; LC-ESI-QQ; MS2; CE40; [M-H]- PRECURSORMZ: 441 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ MS (Waters) Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C10H5F15O2/c11-4(12,2-1-3(26)27)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h1-2H2,(H,26,27) INCHIKEY: InChIKey=BXNJHAXVSOCGBA-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C10H5F15O2 RETENTIONTIME: 0.016817 IONMODE: Negative Links: MassBank FFF00390; CAS 812-70-4; Comment: PrecursorMz=441, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=40 Num Peaks: 3 198.111 138 267.0014 999 317.0322 571 NAME: 73FTA; LC-ESI-QQ; MS2; CE50; [M-H]- PRECURSORMZ: 441 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ MS (Waters) Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C10H5F15O2/c11-4(12,2-1-3(26)27)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h1-2H2,(H,26,27) INCHIKEY: InChIKey=BXNJHAXVSOCGBA-UHFFFAOYSA-N COLLISIONENERGY: 50 FORMULA: C10H5F15O2 RETENTIONTIME: 0.016817 IONMODE: Negative Links: MassBank FFF00391; CAS 812-70-4; Comment: PrecursorMz=441, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=50 Num Peaks: 31 62.98675 110 67.1128 31 68.96977 76 93.05382 264 97.92001 293 98.60091 32 104.9281 55 117.0707 191 118.9657 74 128.6214 43 130.9025 79 142.7735 80 147.965 416 154.9121 133 166.2866 51 167.0048 170 168.9061 65 178.8424 122 185.9162 96 193.0311 91 197.8945 357 204.9406 98 217.0435 365 217.6705 52 228.9475 56 236.1544 31 242.9997 237 247.8568 151 266.9541 999 281.119 36 317.0345 292 NAME: 73FTA; LC-ESI-QQ; MS2; CE60; [M-H]- PRECURSORMZ: 441 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ MS (Waters) Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C10H5F15O2/c11-4(12,2-1-3(26)27)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h1-2H2,(H,26,27) INCHIKEY: InChIKey=BXNJHAXVSOCGBA-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C10H5F15O2 RETENTIONTIME: 0.016833 IONMODE: Negative Links: MassBank FFF00392; CAS 812-70-4; Comment: PrecursorMz=441, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=60 Num Peaks: 34 63.04607 152 63.52859 43 67.04987 89 69.04103 131 80.80806 50 92.94463 400 97.92152 720 98.48966 133 104.9251 57 113.9634 79 116.8856 292 118.809 122 129.0525 151 130.8962 93 135.9339 51 142.9098 159 147.9624 999 154.3982 63 154.9193 175 167.0029 229 168.8413 172 178.9865 179 186.0732 97 192.9868 272 198.1284 434 204.8078 95 213.8313 39 216.983 506 229.2007 97 243.0704 306 248.2111 198 267.0679 380 316.2501 38 317.1856 207 NAME: 62FTA; LC-ESI-QQ; MS2; CE10; [M-H]- PRECURSORMZ: 377 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ MS (Waters) Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8H3F13O2/c9-3(10,1-2(22)23)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1H2,(H,22,23) INCHIKEY: InChIKey=AIONOLUJZLIMTK-AWEZNQCLSA-N COLLISIONENERGY: 10 FORMULA: C8H3F13O2 RETENTIONTIME: 0.016817 IONMODE: Negative Links: MassBank FFF00394; CAS 53826-12-3; Comment: PrecursorMz=377, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=10 Num Peaks: 10 62.99211 399 64.67978 32 213.0344 51 265.0174 39 292.9653 999 295.1696 65 309.0021 54 313.0637 354 333.1402 73 377.0701 206 NAME: 62FTA; LC-ESI-QQ; MS2; CE20; [M-H]- PRECURSORMZ: 377 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ MS (Waters) Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8H3F13O2/c9-3(10,1-2(22)23)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1H2,(H,22,23) INCHIKEY: InChIKey=AIONOLUJZLIMTK-AWEZNQCLSA-N COLLISIONENERGY: 20 FORMULA: C8H3F13O2 RETENTIONTIME: 0.016817 IONMODE: Negative Links: MassBank FFF00395; CAS 53826-12-3; Comment: PrecursorMz=377, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20 Num Peaks: 8 62.99708 230 92.79106 59 131.088 59 143.1019 43 227.1145 36 243.0132 120 289.0299 43 292.9027 999 NAME: 62FTA; LC-ESI-QQ; MS2; CE30; [M-H]- PRECURSORMZ: 377 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ MS (Waters) Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8H3F13O2/c9-3(10,1-2(22)23)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1H2,(H,22,23) INCHIKEY: InChIKey=AIONOLUJZLIMTK-AWEZNQCLSA-N COLLISIONENERGY: 30 FORMULA: C8H3F13O2 RETENTIONTIME: 0.016833 IONMODE: Negative Links: MassBank FFF00396; CAS 53826-12-3; Comment: PrecursorMz=377, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=30 Num Peaks: 17 59.13954 31 63.01336 308 68.80234 59 89.05872 74 92.9659 294 103.0911 43 115.1621 39 118.9541 55 131.0968 151 143.0117 275 158.9058 32 159.1969 43 192.9268 35 205.3374 34 219.2838 42 242.9954 434 293.036 999 NAME: 62FTA; LC-ESI-QQ; MS2; CE40; [M-H]- PRECURSORMZ: 377 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ MS (Waters) Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8H3F13O2/c9-3(10,1-2(22)23)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1H2,(H,22,23) INCHIKEY: InChIKey=AIONOLUJZLIMTK-AWEZNQCLSA-N COLLISIONENERGY: 40 FORMULA: C8H3F13O2 RETENTIONTIME: 0.016817 IONMODE: Negative Links: MassBank FFF00397; CAS 53826-12-3; Comment: PrecursorMz=377, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=40 Num Peaks: 18 62.98295 170 68.86037 119 74.06646 81 88.98184 52 92.91526 400 100.1477 46 102.8232 55 119.171 86 124.2837 57 131.0686 121 143.1197 354 143.6222 62 169.1415 46 170.7276 31 192.8295 118 212.9361 31 243.0825 646 293.1672 999 NAME: 62FTA; LC-ESI-QQ; MS2; CE50; [M-H]- PRECURSORMZ: 377 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ MS (Waters) Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8H3F13O2/c9-3(10,1-2(22)23)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1H2,(H,22,23) INCHIKEY: InChIKey=AIONOLUJZLIMTK-AWEZNQCLSA-N COLLISIONENERGY: 50 FORMULA: C8H3F13O2 RETENTIONTIME: 0.016817 IONMODE: Negative Links: MassBank FFF00398; CAS 53826-12-3; Comment: PrecursorMz=377, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=50 Num Peaks: 19 62.98169 131 69.01611 217 73.87749 104 80.8865 63 93.02114 999 107.0577 51 114.9964 63 118.722 128 142.912 263 168.9198 138 169.1965 180 173.4038 72 174.0221 210 188.8759 52 192.3871 142 192.9321 405 242.9992 545 278.302 66 293.2209 281 NAME: 62FTA; LC-ESI-QQ; MS2; CE60; [M-H]- PRECURSORMZ: 377 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ MS (Waters) Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8H3F13O2/c9-3(10,1-2(22)23)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1H2,(H,22,23) INCHIKEY: InChIKey=MQGPSCMMNJKMHQ-UHFFFAOYSA-N COLLISIONENERGY: 60 FORMULA: C8H3F13O2 RETENTIONTIME: 0.016817 IONMODE: Negative Links: MassBank FFF00399; CAS 53826-12-3; Comment: PrecursorMz=377, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=60 Num Peaks: 18 63.16149 255 63.43397 97 68.72826 239 68.99741 138 74.06612 131 92.29543 231 92.95319 999 99.62944 88 109.1653 95 121.1594 172 121.4635 71 124.0372 116 142.8475 205 166.6897 80 192.8504 795 242.9118 377 254.6523 78 286.8228 182 NAME: 62FTA; LC-ESI-QQ; MS2; CE10; [M-H-CO2-2HF]- PRECURSORMZ: 293 PRECURSORTYPE: [M-H-CO2-2HF]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ MS (Waters) Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8H3F13O2/c9-3(10,1-2(22)23)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1H2,(H,22,23) INCHIKEY: InChIKey=MQGPSCMMNJKMHQ-UHFFFAOYSA-N COLLISIONENERGY: 10 FORMULA: C8H3F13O2 RETENTIONTIME: 0.016817 IONMODE: Negative Links: MassBank FFF00400; CAS 53826-12-3; Comment: PrecursorMz=293, PrecursorType=[M-H-CO2-2HF]-, InstrumentType=LC-ESI-QQ, CE=10 Num Peaks: 5 130.9552 10 142.9316 10 243.0099 17 293.0657 999 293.7139 24 NAME: 62FTA; LC-ESI-QQ; MS2; CE20; [M-H-CO2-2HF]- PRECURSORMZ: 293 PRECURSORTYPE: [M-H-CO2-2HF]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ MS (Waters) Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8H3F13O2/c9-3(10,1-2(22)23)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1H2,(H,22,23) INCHIKEY: InChIKey=MQGPSCMMNJKMHQ-UHFFFAOYSA-N COLLISIONENERGY: 20 FORMULA: C8H3F13O2 RETENTIONTIME: 0.016833 IONMODE: Negative Links: MassBank FFF00401; CAS 53826-12-3; Comment: PrecursorMz=293, PrecursorType=[M-H-CO2-2HF]-, InstrumentType=LC-ESI-QQ, CE=20 Num Peaks: 15 68.83891 42 85.08015 14 88.9966 11 92.94004 83 118.9636 31 130.3136 17 130.9623 59 142.3104 24 143.0132 101 180.9821 18 193.0859 20 219.0222 27 242.3046 34 243.0128 194 292.9976 999 NAME: 62FTA; LC-ESI-QQ; MS2; CE30; [M-H-CO2-2HF]- PRECURSORMZ: 293 PRECURSORTYPE: [M-H-CO2-2HF]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ MS (Waters) Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8H3F13O2/c9-3(10,1-2(22)23)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1H2,(H,22,23) INCHIKEY: InChIKey=MQGPSCMMNJKMHQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C8H3F13O2 RETENTIONTIME: 0.016833 IONMODE: Negative Links: MassBank FFF00402; CAS 53826-12-3; Comment: PrecursorMz=293, PrecursorType=[M-H-CO2-2HF]-, InstrumentType=LC-ESI-QQ, CE=30 Num Peaks: 25 55.01152 56 69.02818 322 73.93256 259 74.57969 40 85.0435 131 89.15973 91 92.9415 992 96.87264 66 102.7514 34 103.0487 63 119.1031 259 122.9471 36 123.8756 165 130.3251 127 130.9438 425 136.9089 55 142.9525 693 152.9194 33 154.9471 67 168.9932 257 193.0092 372 243.0093 999 275.2354 87 292.5049 203 293.0601 485 NAME: 62FTA; LC-ESI-QQ; MS2; CE40; [M-H-CO2-2HF]- PRECURSORMZ: 293 PRECURSORTYPE: [M-H-CO2-2HF]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ MS (Waters) Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8H3F13O2/c9-3(10,1-2(22)23)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1H2,(H,22,23) INCHIKEY: InChIKey=MQGPSCMMNJKMHQ-UHFFFAOYSA-N COLLISIONENERGY: 40 FORMULA: C8H3F13O2 RETENTIONTIME: 0.016833 IONMODE: Negative Links: MassBank FFF00403; CAS 53826-12-3; Comment: PrecursorMz=293, PrecursorType=[M-H-CO2-2HF]-, InstrumentType=LC-ESI-QQ, CE=40 Num Peaks: 19 54.9628 81 69.0395 495 73.41191 163 73.94453 478 86.79901 57 88.99806 57 92.31447 271 92.94249 999 96.88207 58 118.9904 147 123.8695 187 131.0361 196 137.1265 70 142.9498 521 152.8746 93 168.9872 133 193.0162 394 243.0713 309 293.1811 113 NAME: 62FTA; LC-ESI-QQ; MS2; CE50; [M-H-CO2-2HF]- PRECURSORMZ: 293 PRECURSORTYPE: [M-H-CO2-2HF]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ MS (Waters) Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8H3F13O2/c9-3(10,1-2(22)23)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1H2,(H,22,23) INCHIKEY: InChIKey=OVSQVDMCBVZWGM-DTGCRPNFSA-N COLLISIONENERGY: 50 FORMULA: C8H3F13O2 RETENTIONTIME: 0.016833 IONMODE: Negative Links: MassBank FFF00404; CAS 53826-12-3; Comment: PrecursorMz=293, PrecursorType=[M-H-CO2-2HF]-, InstrumentType=LC-ESI-QQ, CE=50 Num Peaks: 14 68.95413 614 74.05028 609 92.24997 316 92.82108 999 118.8655 148 124.0985 150 135.8432 109 142.9485 531 152.6921 80 193.0026 333 205.1727 77 243.2403 129 256.8101 85 291.9497 83 NAME: 62FTA; LC-ESI-QQ; MS2; CE60; [M-H-CO2-2HF]- PRECURSORMZ: 293 PRECURSORTYPE: [M-H-CO2-2HF]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ MS (Waters) Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI: InChI=1S/C8H3F13O2/c9-3(10,1-2(22)23)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1H2,(H,22,23) INCHIKEY: InChIKey=OVSQVDMCBVZWGM-DTGCRPNFSA-N COLLISIONENERGY: 60 FORMULA: C8H3F13O2 RETENTIONTIME: 0.016833 IONMODE: Negative Links: MassBank FFF00405; CAS 53826-12-3; Comment: PrecursorMz=293, PrecursorType=[M-H-CO2-2HF]-, InstrumentType=LC-ESI-QQ, CE=60 Num Peaks: 13 69.05432 536 73.82376 676 92.28706 272 92.92023 999 105.0407 58 119.0099 113 120.8445 77 124.0544 362 136.1045 70 136.9136 82 143.0826 178 152.2202 57 244.1 63 NAME: 82FTA; LC-ESI-QQ; MS2; CE10; [M-H]- PRECURSORMZ: 477 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ MS (Waters) Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)CC(F)(F)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/C10H3F17O2/c11-3(12,1-2(28)29)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1H2,(H,28,29) INCHIKEY: InChIKey=OVSQVDMCBVZWGM-DTGCRPNFSA-N COLLISIONENERGY: 10 FORMULA: C10H3F17O2 RETENTIONTIME: 0.016817 IONMODE: Negative Links: MassBank FFF00407; CAS 27854-31-5; Comment: PrecursorMz=477, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=10 Num Peaks: 15 61.54502 46 61.82648 74 62.82321 652 67.44986 74 293.0601 41 312.9344 64 327.1251 44 392.3809 292 392.9979 999 394.995 45 408.8692 46 413.0724 372 419.0591 31 433.0996 140 477.0177 554 NAME: 82FTA; LC-ESI-QQ; MS2; CE20; [M-H]- PRECURSORMZ: 477 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ MS (Waters) Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)CC(F)(F)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/C10H3F17O2/c11-3(12,1-2(28)29)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1H2,(H,28,29) INCHIKEY: InChIKey=OVSQVDMCBVZWGM-DTGCRPNFSA-N COLLISIONENERGY: 20 FORMULA: C10H3F17O2 RETENTIONTIME: 0.016833 IONMODE: Negative Links: MassBank FFF00408; CAS 27854-31-5; Comment: PrecursorMz=477, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20 Num Peaks: 16 62.99171 378 130.9054 38 147.0121 71 168.8331 81 180.7182 31 192.9176 205 243.0096 347 283.2445 31 296.9601 50 313.0396 63 317.0073 77 321.1031 35 323.8708 111 343.0916 77 393.0148 999 394.7842 35 NAME: 82FTA; LC-ESI-QQ; MS2; CE30; [M-H]- PRECURSORMZ: 477 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ MS (Waters) Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)CC(F)(F)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/C10H3F17O2/c11-3(12,1-2(28)29)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1H2,(H,28,29) INCHIKEY: InChIKey=OVSQVDMCBVZWGM-DTGCRPNFSA-N COLLISIONENERGY: 30 FORMULA: C10H3F17O2 RETENTIONTIME: 0.016817 IONMODE: Negative Links: MassBank FFF00409; CAS 27854-31-5; Comment: PrecursorMz=477, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=30 Num Peaks: 23 62.296 32 62.97507 403 68.79694 57 89.14687 91 92.83491 41 102.8138 44 118.7947 137 153.0882 39 169.0545 125 170.7218 38 181.0235 100 192.814 179 200.9275 32 216.86 31 223.1665 41 239.1896 38 243.0733 491 254.96 106 324.2519 281 324.6722 48 343.1351 180 393.1793 999 429.0721 37 NAME: 82FTA; LC-ESI-QQ; MS2; CE40; [M-H]- PRECURSORMZ: 477 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ MS (Waters) Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)CC(F)(F)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/C10H3F17O2/c11-3(12,1-2(28)29)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1H2,(H,28,29) INCHIKEY: InChIKey=OVSQVDMCBVZWGM-QSOFNFLRSA-N COLLISIONENERGY: 40 FORMULA: C10H3F17O2 RETENTIONTIME: 0.016833 IONMODE: Negative Links: MassBank FFF00410; CAS 27854-31-5; Comment: PrecursorMz=477, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=40 Num Peaks: 24 63.00485 430 68.78893 133 89.12248 118 92.89522 289 118.9294 606 126.7092 83 130.8236 252 142.8031 102 168.8985 192 170.7312 231 192.9379 505 201.254 66 204.8748 73 210.8251 142 211.1147 74 242.9538 712 247.1086 89 254.9559 557 259.0403 56 274.1064 96 292.8687 68 331.1621 63 342.9531 444 393.0686 999 NAME: 82FTA; LC-ESI-QQ; MS2; CE50; [M-H]- PRECURSORMZ: 477 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ MS (Waters) Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)CC(F)(F)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/C10H3F17O2/c11-3(12,1-2(28)29)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1H2,(H,28,29) INCHIKEY: InChIKey=OVSQVDMCBVZWGM-QSOFNFLRSA-N COLLISIONENERGY: 50 FORMULA: C10H3F17O2 RETENTIONTIME: 0.016833 IONMODE: Negative Links: MassBank FFF00411; CAS 27854-31-5; Comment: PrecursorMz=477, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=50 Num Peaks: 22 63.03778 299 69.10832 618 92.31037 301 92.96045 999 94.7973 309 102.7594 137 118.7406 871 131.2415 219 142.8941 288 160.9986 128 168.8896 442 179.0672 268 188.088 133 193.1633 518 215.1533 102 243.4202 216 247.0128 140 254.945 767 293.1776 600 329.6873 119 343.2778 417 393.0773 818 NAME: 82FTA; LC-ESI-QQ; MS2; CE60; [M-H]- PRECURSORMZ: 477 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ MS (Waters) Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)CC(F)(F)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/C10H3F17O2/c11-3(12,1-2(28)29)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1H2,(H,28,29) INCHIKEY: InChIKey=OVSQVDMCBVZWGM-QSOFNFLRSA-N COLLISIONENERGY: 60 FORMULA: C10H3F17O2 RETENTIONTIME: 0.016817 IONMODE: Negative Links: MassBank FFF00412; CAS 27854-31-5; Comment: PrecursorMz=477, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=60 Num Peaks: 25 63.03017 307 69.0215 305 73.81596 451 88.94379 256 92.93669 999 94.69463 182 104.8311 109 118.7921 714 124.1824 548 124.4519 182 130.7556 114 137.0988 370 142.978 360 154.9576 139 156.8271 166 158.6925 171 168.7963 135 193.1044 200 243.235 346 244.8894 111 251.0668 119 293.1059 673 303.8943 232 343.0449 158 393.1855 157 NAME: 102FTA; LC-ESI-QQ; MS2; CE10; [M-H]- PRECURSORMZ: 577 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ MS (Waters) Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)CC(F)(F)C(F)(F)C(F)(F)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/C12H3F21O2/c13-3(14,1-2(34)35)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h1H2,(H,34,35) INCHIKEY: InChIKey=OVSQVDMCBVZWGM-QSOFNFLRSA-N COLLISIONENERGY: 10 FORMULA: C12H3F21O2 RETENTIONTIME: 0.016817 IONMODE: Negative Links: MassBank FFF00414; CAS 53826-13-4; Comment: PrecursorMz=577, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=10 Num Peaks: 13 62.8424 596 169.0132 79 342.851 56 392.9331 56 464.8038 52 465.085 82 492.3639 359 492.8869 999 512.887 752 530.6602 56 532.8736 203 577.1525 530 577.627 71 NAME: 102FTA; LC-ESI-QQ; MS2; CE20; [M-H]- PRECURSORMZ: 577 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ MS (Waters) Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)CC(F)(F)C(F)(F)C(F)(F)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/C12H3F21O2/c13-3(14,1-2(34)35)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h1H2,(H,34,35) INCHIKEY: InChIKey=OVSQVDMCBVZWGM-QSOFNFLRSA-N COLLISIONENERGY: 20 FORMULA: C12H3F21O2 RETENTIONTIME: 0.016833 IONMODE: Negative Links: MassBank FFF00415; CAS 53826-13-4; Comment: PrecursorMz=577, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20 Num Peaks: 13 62.3565 171 62.8623 540 168.3999 127 168.8813 304 180.7295 58 218.7438 77 231.2613 144 242.9878 101 277.0908 60 292.9181 458 343.1085 527 374.2117 56 492.9663 999 NAME: 102FTA; LC-ESI-QQ; MS2; CE30; [M-H]- PRECURSORMZ: 577 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ MS (Waters) Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)CC(F)(F)C(F)(F)C(F)(F)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/C12H3F21O2/c13-3(14,1-2(34)35)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h1H2,(H,34,35) INCHIKEY: InChIKey=ZEJXENDZTYVXDP-CSJHBIPPSA-N COLLISIONENERGY: 30 FORMULA: C12H3F21O2 RETENTIONTIME: 0.016817 IONMODE: Negative Links: MassBank FFF00416; CAS 53826-13-4; Comment: PrecursorMz=577, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=30 Num Peaks: 16 62.80259 455 150.5402 123 169.1563 58 192.8806 60 231.2407 91 234.6999 54 235.2976 62 242.4176 143 242.9228 377 292.8708 582 305.2109 61 343.2127 273 373.9667 191 392.7808 127 393.0552 144 492.9674 999 NAME: 102FTA; LC-ESI-QQ; MS2; CE40; [M-H]- PRECURSORMZ: 577 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ MS (Waters) Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)CC(F)(F)C(F)(F)C(F)(F)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/C12H3F21O2/c13-3(14,1-2(34)35)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h1H2,(H,34,35) INCHIKEY: InChIKey=ZEJXENDZTYVXDP-CSJHBIPPSA-N COLLISIONENERGY: 40 FORMULA: C12H3F21O2 RETENTIONTIME: 0.016833 IONMODE: Negative Links: MassBank FFF00417; CAS 53826-13-4; Comment: PrecursorMz=577, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=40 Num Peaks: 21 63.02803 627 92.74593 57 119.207 121 154.098 53 169.2754 93 181.0295 270 192.9697 209 204.8306 123 211.0973 87 218.7992 85 224.0047 57 242.9889 552 255.0573 68 259.8449 51 293.0244 641 304.7864 70 323.6166 158 342.8293 161 443.1639 120 493.0515 999 493.811 178 NAME: 102FTA; LC-ESI-QQ; MS2; CE50; [M-H]- PRECURSORMZ: 577 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ MS (Waters) Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)CC(F)(F)C(F)(F)C(F)(F)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/C12H3F21O2/c13-3(14,1-2(34)35)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h1H2,(H,34,35) INCHIKEY: InChIKey=ZEJXENDZTYVXDP-CSJHBIPPSA-N COLLISIONENERGY: 50 FORMULA: C12H3F21O2 RETENTIONTIME: 0.016833 IONMODE: Negative Links: MassBank FFF00418; CAS 53826-13-4; Comment: PrecursorMz=577, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=50 Num Peaks: 31 62.84626 454 68.96032 174 92.98238 277 118.9698 464 141.0504 251 143.1321 236 147.1311 208 147.3985 82 168.7756 181 170.6708 207 180.6884 109 192.8601 485 205.025 134 218.7971 92 243.0167 999 245.1143 298 246.8132 240 292.7112 417 305.0609 230 305.3932 360 337.6302 80 342.7246 221 355.1189 156 442.8585 337 457.8369 85 488.1806 88 492.5653 111 493.0628 362 506.4424 81 533.4919 80 564.5417 73 NAME: 102FTA; LC-ESI-QQ; MS2; CE60; [M-H]- PRECURSORMZ: 577 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QQ INSTRUMENT: Xevo TQ MS (Waters) Authors: Atsushi Yamamoto License: CC BY-SA SMILES: OC(=O)CC(F)(F)C(F)(F)C(F)(F)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/C12H3F21O2/c13-3(14,1-2(34)35)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h1H2,(H,34,35) INCHIKEY: InChIKey=ZEJXENDZTYVXDP-CSJHBIPPSA-N COLLISIONENERGY: 60 FORMULA: C12H3F21O2 RETENTIONTIME: 0.016833 IONMODE: Negative Links: MassBank FFF00419; CAS 53826-13-4; Comment: PrecursorMz=577, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=60 Num Peaks: 20 62.96971 437 63.24256 144 92.72081 830 94.96824 114 98.97224 153 119.1392 298 131.0674 532 131.3609 191 168.8743 87 170.5608 82 184.9895 135 192.9794 999 204.7773 301 205.0035 289 242.7533 597 246.7999 88 255.1238 175 308.004 172 492.5516 87 519.3704 93 NAME: Gibberellin A1; LC-ESI-QQ; MS2; CE PRECURSORMZ: 347 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(C321)C([H])(C(C)54)C(CCC(O)5)(OC(=O)4)C([H])(CCC(O)(C(=C)C3)C2)1 INCHI: InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 INCHIKEY: InChIKey=ZEJXENDZTYVXDP-CSJHBIPPSA-N COLLISIONENERGY: 10.0 FORMULA: C19H24O6 RETENTIONTIME: 4.71 IONMODE: Negative Links: MassBank PR020135; CAS 545-97-1; CHEBI 27717; KEGG C00859; PUBCHEM SID; Comment: PrecursorMz=347, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=10.0 eV Num Peaks: 4 241.006 21 346.478 44 347.039 999 347.575 28 NAME: Gibberellin A1; LC-ESI-QQ; MS2; CE PRECURSORMZ: 347 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(C321)C([H])(C(C)54)C(CCC(O)5)(OC(=O)4)C([H])(CCC(O)(C(=C)C3)C2)1 INCHI: InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 INCHIKEY: InChIKey=FXFYOPQLGGEACP-UHFFFAOYSA-N COLLISIONENERGY: 20.0 FORMULA: C19H24O6 RETENTIONTIME: 4.71 IONMODE: Negative Links: MassBank PR020136; CAS 545-97-1; CHEBI 27717; KEGG C00859; PUBCHEM SID; Comment: PrecursorMz=347, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20.0 eV Num Peaks: 33 73.072 18 144.956 87 172.929 43 184.647 10 185.601 15 198.752 48 201.395 10 202.836 25 215.165 18 228.789 103 229.619 51 238.86 12 240.517 10 241.062 180 241.697 25 256.951 27 258.435 20 259.097 238 259.661 14 267.08 12 272.447 27 273.033 308 284.514 15 285.131 192 300.664 32 301.532 10 303.036 163 303.627 17 328.466 52 329.125 150 346.327 61 347.052 999 347.749 49 NAME: Gibberellin A1; LC-ESI-QQ; MS2; CE PRECURSORMZ: 347 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(C321)C([H])(C(C)54)C(CCC(O)5)(OC(=O)4)C([H])(CCC(O)(C(=C)C3)C2)1 INCHI: InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 INCHIKEY: InChIKey=FXFYOPQLGGEACP-UHFFFAOYSA-N COLLISIONENERGY: 30.0 FORMULA: C19H24O6 RETENTIONTIME: 4.71 IONMODE: Negative Links: MassBank PR020137; CAS 545-97-1; CHEBI 27717; KEGG C00859; PUBCHEM SID; Comment: PrecursorMz=347, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=30.0 eV Num Peaks: 83 52.957 14 68.727 44 70.908 53 72.632 88 73.227 35 82.799 138 92.908 13 94.359 30 98.884 20 105.172 34 106.887 12 108.436 26 109.139 10 118.664 20 127.601 17 132.452 56 136.179 11 137.287 26 143.389 13 144.497 107 145.035 460 148.812 16 156.923 213 157.485 42 160.359 17 161.111 48 162.651 72 169.027 61 170.952 91 172.418 56 173.053 212 177.369 32 180.95 28 184.573 20 185.094 249 188.516 78 189.367 35 191.43 19 197.387 45 198.766 138 199.72 211 200.754 92 201.521 61 203.033 75 203.622 10 210.961 73 212.825 150 217.541 14 220.853 45 223.252 20 225.103 17 228.563 483 229.238 999 232.917 11 236.776 20 239.19 30 240.285 22 241.437 197 244.753 41 247.69 29 255.135 21 256.601 87 257.535 27 258.603 14 259.243 117 260.417 10 267.517 28 272.48 19 273.197 482 284.459 26 285.173 401 289.469 11 297.489 14 298.415 11 299.436 11 302.288 36 303.342 69 329.559 61 346.344 23 347.155 38 363.839 10 377.737 13 392.816 12 NAME: Gibberellin A3; LC-ESI-QQ; MS2; CE PRECURSORMZ: 345 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@H]([C@@]321)[C@]([H])([C@@](C)54)[C@](C=C[C@H](O)5)(OC(=O)4)[C@]([H])(CC[C@@](O)(C(=C)C3)C2)1 INCHI: InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 INCHIKEY: InChIKey=FXFYOPQLGGEACP-UHFFFAOYSA-N COLLISIONENERGY: 10.0 FORMULA: C19H22O6 RETENTIONTIME: 4.3 IONMODE: Negative Links: MassBank PR020138; CAS 77-06-5; CHEBI 28833; KEGG C01699; NIKKAJI J8.602I; PUBCHEM SID; Comment: PrecursorMz=345, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=10.0 eV Num Peaks: 12 82.87 21 142.966 100 221.154 56 226.81 18 238.381 30 239.128 432 239.686 13 276.213 12 283.237 30 301.339 14 344.623 691 345.382 999 NAME: Gibberellin A3; LC-ESI-QQ; MS2; CE PRECURSORMZ: 345 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@H]([C@@]321)[C@]([H])([C@@](C)54)[C@](C=C[C@H](O)5)(OC(=O)4)[C@]([H])(CC[C@@](O)(C(=C)C3)C2)1 INCHI: InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 INCHIKEY: InChIKey=FXFYOPQLGGEACP-UHFFFAOYSA-N COLLISIONENERGY: 20.0 FORMULA: C19H22O6 RETENTIONTIME: 4.3 IONMODE: Negative Links: MassBank PR020139; CAS 77-06-5; CHEBI 28833; KEGG C01699; NIKKAJI J8.602I; PUBCHEM SID; Comment: PrecursorMz=345, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20.0 eV Num Peaks: 69 54.626 13 64.328 23 65.235 17 70.469 66 71.199 18 73.619 10 74.45 13 80.375 16 82.65 92 93.991 10 103.508 22 104.489 13 113.146 18 119.296 13 122.646 15 142.879 999 145.419 26 151.085 10 152.079 10 154.766 39 160.516 25 161.31 55 169.287 13 170.282 12 172.544 13 180.79 23 182.482 75 183.543 26 185.618 12 199.56 16 200.55 30 201.157 69 208.163 11 209.096 14 211.601 25 213.091 68 218.194 10 219.151 32 220.616 195 221.208 484 226.491 20 227.027 328 227.691 17 230.674 13 237.241 21 238.421 43 239.208 538 257.329 124 258.769 11 267.874 10 270.441 63 273.356 19 283.207 116 296.192 13 300.641 130 301.378 31 315.337 21 318.786 52 326.951 12 327.525 15 335.027 12 344.628 54 345.217 193 353.267 18 363.194 12 372.33 14 373.225 10 392.309 14 393.177 11 NAME: Gibberellin A3; LC-ESI-QQ; MS2; CE PRECURSORMZ: 345 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@H]([C@@]321)[C@]([H])([C@@](C)54)[C@](C=C[C@H](O)5)(OC(=O)4)[C@]([H])(CC[C@@](O)(C(=C)C3)C2)1 INCHI: InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 INCHIKEY: InChIKey=FXFYOPQLGGEACP-UHFFFAOYSA-N COLLISIONENERGY: 30.0 FORMULA: C19H22O6 RETENTIONTIME: 4.3 IONMODE: Negative Links: MassBank PR020140; CAS 77-06-5; CHEBI 28833; KEGG C01699; NIKKAJI J8.602I; PUBCHEM SID; Comment: PrecursorMz=345, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=30.0 eV Num Peaks: 71 50.478 10 65.725 27 66.637 10 74.827 18 75.66 11 82.701 155 84.329 22 104.348 69 105.238 10 106.795 12 113.861 21 122.098 12 123.139 23 124.213 15 142.748 999 147.186 22 153.827 12 154.86 12 161.081 132 162.512 15 163.525 13 166.798 25 170.798 16 173.703 11 178.679 11 179.403 23 181.152 17 183.126 30 197.098 12 200.486 54 202.225 18 203.173 11 206.401 77 208.795 14 209.442 14 210.69 15 219.032 14 219.735 19 221.158 515 226.996 252 229.474 15 234.905 15 238.805 57 239.625 11 242.586 43 249.508 11 250.563 11 258.66 28 259.562 15 267.63 17 268.507 13 277.625 50 281.252 11 286.285 10 287.43 11 296.298 11 306.797 24 315.057 10 315.832 33 316.346 12 317.162 12 325.094 18 325.811 13 334.381 13 345.521 50 354.788 30 363.482 17 364.385 17 365.275 14 373.806 16 380.542 10 NAME: Gibberellin A4; LC-ESI-QQ; MS2; CE PRECURSORMZ: 331 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: C=C([C@H]45)C[C@@](C5)([C@@H](C(O)=O)1)[C@@]([H])(CC4)[C@@](C3)(O2)[C@]([H])([C@@](C)([C@@H](O)C3)C(=O)2)1 INCHI: InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1 INCHIKEY: InChIKey=IKMDFBPHZNJCSN-UHFFFAOYSA-N COLLISIONENERGY: 10.0 FORMULA: C19H24O5 RETENTIONTIME: 9.75 IONMODE: Negative Links: MassBank PR020141; CAS 468-44-0; CHEBI 32902; CHEMPDB GA4; KEGG C11864; NIKKAJI J4.736H; PUBCHEM SID; Comment: PrecursorMz=331, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=10.0 eV Num Peaks: 7 225.226 25 242.979 18 269.221 12 286.885 16 287.613 10 330.94 999 331.557 283 NAME: Gibberellin A4; LC-ESI-QQ; MS2; CE PRECURSORMZ: 331 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: C=C([C@H]45)C[C@@](C5)([C@@H](C(O)=O)1)[C@@]([H])(CC4)[C@@](C3)(O2)[C@]([H])([C@@](C)([C@@H](O)C3)C(=O)2)1 INCHI: InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1 INCHIKEY: InChIKey=IKMDFBPHZNJCSN-UHFFFAOYSA-N COLLISIONENERGY: 20.0 FORMULA: C19H24O5 RETENTIONTIME: 9.75 IONMODE: Negative Links: MassBank PR020142; CAS 468-44-0; CHEBI 32902; CHEMPDB GA4; KEGG C11864; NIKKAJI J4.736H; PUBCHEM SID; Comment: PrecursorMz=331, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20.0 eV Num Peaks: 65 57.761 10 58.912 12 60.958 30 72.374 22 96.746 11 97.585 14 116.62 12 136.512 16 137.371 10 144.99 14 154.48 15 155.279 12 169.044 47 174.189 14 175.062 16 182.468 46 187.404 17 193.021 10 193.702 10 202.242 14 203.183 10 212.161 11 213.152 276 214.491 11 224.553 109 225.342 375 232.748 11 240.782 11 242.743 349 243.528 124 250.438 11 251.06 57 251.976 12 254.088 19 256.573 97 257.405 190 260.998 13 266.699 52 268.917 517 269.627 55 271.431 13 285.089 15 286.99 202 287.668 53 289.359 12 291.035 10 299.193 12 309.476 16 310.403 11 312.483 32 313.079 244 327.699 10 328.898 13 330.515 362 331.123 999 331.642 15 347.417 17 348.654 10 357.198 11 365.98 11 375.778 11 377.074 12 385.664 10 387.155 13 395.669 13 NAME: Gibberellin A4; LC-ESI-QQ; MS2; CE PRECURSORMZ: 331 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: C=C([C@H]45)C[C@@](C5)([C@@H](C(O)=O)1)[C@@]([H])(CC4)[C@@](C3)(O2)[C@]([H])([C@@](C)([C@@H](O)C3)C(=O)2)1 INCHI: InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1 INCHIKEY: InChIKey=IKMDFBPHZNJCSN-UHFFFAOYSA-N COLLISIONENERGY: 30.0 FORMULA: C19H24O5 RETENTIONTIME: 9.75 IONMODE: Negative Links: MassBank PR020143; CAS 468-44-0; CHEBI 32902; CHEMPDB GA4; KEGG C11864; NIKKAJI J4.736H; PUBCHEM SID; Comment: PrecursorMz=331, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=30.0 eV Num Peaks: 151 50.627 11 57.081 48 58.716 14 59.794 45 60.765 63 68.874 28 70.12 58 70.968 24 73.227 57 78.01 20 78.653 82 79.367 52 85.742 11 86.956 16 88.088 58 88.851 17 94.151 12 97.854 46 98.742 42 99.661 17 102.891 11 107.09 26 107.849 27 109.041 20 109.941 11 116.712 50 117.581 57 118.766 28 126.429 76 127.278 55 136.063 68 136.979 44 137.779 14 145.972 53 146.67 30 150.532 11 153.588 13 154.749 33 155.624 43 156.535 173 165.14 22 166.042 27 173.89 25 174.751 72 175.46 18 178.399 15 179.87 13 183.029 16 184.004 44 185.909 10 191.606 16 193.451 30 194.221 24 195.214 433 196.044 11 197.097 18 200.954 10 202.02 21 202.801 10 203.809 25 210.725 12 213.092 999 213.937 17 214.949 41 215.877 12 222.703 34 223.47 16 225.237 38 230.016 15 231.126 12 232.077 37 232.864 10 234.111 13 234.655 41 235.522 13 238.93 460 239.805 23 241.87 10 242.958 20 243.892 31 244.7 25 251.044 345 251.947 20 252.911 25 253.8 21 257.121 324 257.918 10 258.923 19 262.896 24 267.23 13 269.358 116 270.433 23 271.585 33 272.411 39 274.452 13 279.986 13 282.407 25 286.928 69 287.73 20 290.441 30 291.434 44 292.155 14 292.871 10 296.215 12 300.241 26 305.094 15 306.342 11 309.86 34 310.899 28 311.69 20 312.487 156 313.33 126 314.566 12 319.535 39 320.204 16 324.996 15 327.116 11 328.533 28 329.138 10 329.905 21 330.759 230 334.775 16 338.115 11 339.028 39 344.186 23 347.639 22 348.517 54 349.868 15 352.361 15 353.814 16 357.26 18 357.983 32 359.21 16 361.213 13 363.244 21 366.838 10 367.502 43 368.383 42 369.841 11 370.961 25 371.718 15 376.455 10 378.287 16 379.631 16 383.639 15 386.384 29 387.473 57 388.181 17 391.826 12 395.834 35 396.92 14 NAME: Gibberellin A5; LC-ESI-QQ; MS2; CE PRECURSORMZ: 329 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(C321)C([H])(C(C)54)C(CC=C5)(OC(=O)4)C([H])(CCC(O)(C(=C)C3)C2)1 INCHI: InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1 INCHIKEY: InChIKey=IKMDFBPHZNJCSN-UHFFFAOYSA-N COLLISIONENERGY: 10.0 FORMULA: C19H22O5 RETENTIONTIME: 7.48 IONMODE: Negative Links: MassBank PR020144; CAS 561-56-8; CHEBI 29598; KEGG C11871; NIKKAJI J4.739B; PUBCHEM SID; Comment: PrecursorMz=329, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=10.0 eV Num Peaks: 4 144.859 24 241.123 58 284.996 46 329.062 999 NAME: Gibberellin A5; LC-ESI-QQ; MS2; CE PRECURSORMZ: 329 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(C321)C([H])(C(C)54)C(CC=C5)(OC(=O)4)C([H])(CCC(O)(C(=C)C3)C2)1 INCHI: InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1 INCHIKEY: InChIKey=IKMDFBPHZNJCSN-UHFFFAOYSA-N COLLISIONENERGY: 20.0 FORMULA: C19H22O5 RETENTIONTIME: 7.48 IONMODE: Negative Links: MassBank PR020145; CAS 561-56-8; CHEBI 29598; KEGG C11871; NIKKAJI J4.739B; PUBCHEM SID; Comment: PrecursorMz=329, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20.0 eV Num Peaks: 26 70.803 65 82.529 20 84.698 21 104.924 235 122.918 92 142.715 25 144.337 36 144.929 999 145.482 48 148.62 31 156.748 12 160.987 12 171.162 10 222.533 25 223.146 208 238.893 75 239.564 10 241.076 243 266.462 23 267.096 81 267.658 24 285.001 320 285.605 14 328.508 84 329.082 487 329.685 15 NAME: Gibberellin A7; LC-ESI-QQ; MS2; CE PRECURSORMZ: 329 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: C=C([C@H]45)C[C@@](C5)([C@@H](C(O)=O)1)[C@@]([H])(CC4)[C@@](C=3)(O2)[C@]([H])([C@@](C)([C@@H](O)C3)C(=O)2)1 INCHI: InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1 INCHIKEY: InChIKey=DCYOADKBABEMIQ-OWMUPTOHSA-N COLLISIONENERGY: 10.0 FORMULA: C19H22O5 RETENTIONTIME: 9.43 IONMODE: Negative Links: MassBank PR020146; CAS 510-75-8; CHEBI 32903; KEGG C11867; NIKKAJI J4.737F; PUBCHEM SID; Comment: PrecursorMz=329, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=10.0 eV Num Peaks: 8 211.349 14 223.164 534 240.989 13 255.032 40 267.386 17 284.682 18 328.427 60 329.103 999 NAME: Gibberellin A7; LC-ESI-QQ; MS2; CE PRECURSORMZ: 329 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: C=C([C@H]45)C[C@@](C5)([C@@H](C(O)=O)1)[C@@]([H])(CC4)[C@@](C=3)(O2)[C@]([H])([C@@](C)([C@@H](O)C3)C(=O)2)1 INCHI: InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1 INCHIKEY: InChIKey=DCYOADKBABEMIQ-OWMUPTOHSA-N COLLISIONENERGY: 20.0 FORMULA: C19H22O5 RETENTIONTIME: 9.43 IONMODE: Negative Links: MassBank PR020147; CAS 510-75-8; CHEBI 32903; KEGG C11867; NIKKAJI J4.737F; PUBCHEM SID; Comment: PrecursorMz=329, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20.0 eV Num Peaks: 25 72.944 10 171.366 13 184.767 54 185.38 16 196.265 11 197.222 12 210.439 17 211.079 196 211.605 15 222.432 21 223.053 999 223.589 26 239.5 21 240.729 36 241.432 17 248.824 16 254.441 10 255.372 53 257.464 11 266.559 34 267.368 32 284.958 28 311.321 13 328.67 38 329.303 64 NAME: Gibberellin A8; LC-ESI-QQ; MS2; CE PRECURSORMZ: 363 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(C321)C([H])(C(C)54)C(CC(O)C(O)5)(OC(=O)4)C([H])(CCC(O)(C(=C)C3)C2)1 INCHI: InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1 INCHIKEY: InChIKey=DCYOADKBABEMIQ-OWMUPTOHSA-N COLLISIONENERGY: 10.0 FORMULA: C19H24O7 RETENTIONTIME: 2.84 IONMODE: Negative Links: MassBank PR020148; CHEBI 28861; KEGG C03579; PUBCHEM SID; Comment: PrecursorMz=363, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=10.0 eV Num Peaks: 10 160.678 12 256.633 12 257.329 48 274.933 157 275.636 10 318.633 35 319.437 34 362.341 79 362.984 999 363.586 82 NAME: Gibberellin A8; LC-ESI-QQ; MS2; CE PRECURSORMZ: 363 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(C321)C([H])(C(C)54)C(CC(O)C(O)5)(OC(=O)4)C([H])(CCC(O)(C(=C)C3)C2)1 INCHI: InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1 INCHIKEY: InChIKey=DCYOADKBABEMIQ-OWMUPTOHSA-N COLLISIONENERGY: 20.0 FORMULA: C19H24O7 RETENTIONTIME: 2.84 IONMODE: Negative Links: MassBank PR020149; CHEBI 28861; KEGG C03579; PUBCHEM SID; Comment: PrecursorMz=363, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20.0 eV Num Peaks: 21 57.929 102 72.608 38 109.419 18 118.602 183 119.303 47 158.98 11 160.67 165 168.688 11 171.113 10 183.459 19 190.459 33 201.586 12 239.319 41 246.61 10 256.446 79 257.487 107 274.394 30 275.032 999 300.749 28 318.908 58 362.847 13 NAME: Gibberellin A9; LC-ESI-QQ; MS2; CE PRECURSORMZ: 315 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: C=C([C@H]45)C[C@@](C5)([C@@H](C(O)=O)1)[C@@]([H])(CC4)[C@@](C3)(O2)[C@]([H])([C@@](C)(CC3)C(=O)2)1 INCHI: InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1 INCHIKEY: InChIKey=DCYOADKBABEMIQ-OWMUPTOHSA-N COLLISIONENERGY: 10.0 FORMULA: C19H24O4 RETENTIONTIME: 11.43 IONMODE: Negative Links: MassBank PR020150; CAS 427-77-0; CHEBI 29605; KEGG C11863; NIKKAJI J4.735J; PUBCHEM SID; Comment: PrecursorMz=315, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=10.0 eV Num Peaks: 4 270.798 12 271.546 24 314.456 87 315.172 999 NAME: Gibberellin A9; LC-ESI-QQ; MS2; CE PRECURSORMZ: 315 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: C=C([C@H]45)C[C@@](C5)([C@@H](C(O)=O)1)[C@@]([H])(CC4)[C@@](C3)(O2)[C@]([H])([C@@](C)(CC3)C(=O)2)1 INCHI: InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1 INCHIKEY: InChIKey=FTVWIRXFELQLPI-ZDUSSCGKSA-N COLLISIONENERGY: 20.0 FORMULA: C19H24O4 RETENTIONTIME: 11.43 IONMODE: Negative Links: MassBank PR020151; CAS 427-77-0; CHEBI 29605; KEGG C11863; NIKKAJI J4.735J; PUBCHEM SID; Comment: PrecursorMz=315, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20.0 eV Num Peaks: 43 53.104 13 62.656 10 72.229 13 73.684 14 82.874 10 91.644 13 111.648 13 119.809 11 121.017 13 128.111 13 129.076 12 130.648 15 139.888 12 148.713 13 156.987 14 167.029 14 168.096 12 169.039 13 176.991 11 178.503 12 179.637 11 188.057 11 205.037 10 224.661 15 234.148 10 252.513 19 253.325 56 263.662 10 265.381 10 271.084 550 271.68 31 284.761 15 294.354 11 302.463 14 303.526 20 314.943 999 315.572 36 323.187 11 342.433 12 351.345 13 360.165 11 397.876 10 398.826 15 NAME: Gibberellin A19; LC-ESI-QQ; MS2; CE PRECURSORMZ: 361 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)(C4)C([H])(C(C(O)=O)1)C(C=O)(CC4)C([H])(C3)C(C2)(CC(O)(C3)C(=C)2)1 INCHI: InChI=1S/C20H26O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h10,12-14,26H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14+,17+,18+,19-,20-/m0/s1 INCHIKEY: InChIKey=FTVWIRXFELQLPI-ZDUSSCGKSA-N COLLISIONENERGY: 10.0 FORMULA: C20H26O6 RETENTIONTIME: 7.2 IONMODE: Negative Links: MassBank PR020152; CHEBI 28731; KEGG C02034; PUBCHEM SID; Comment: PrecursorMz=361, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=10.0 eV Num Peaks: 3 360.294 18 361.054 999 361.622 43 NAME: Gibberellin A19; LC-ESI-QQ; MS2; CE PRECURSORMZ: 361 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)(C4)C([H])(C(C(O)=O)1)C(C=O)(CC4)C([H])(C3)C(C2)(CC(O)(C3)C(=C)2)1 INCHI: InChI=1S/C20H26O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h10,12-14,26H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14+,17+,18+,19-,20-/m0/s1 INCHIKEY: InChIKey=FTVWIRXFELQLPI-ZDUSSCGKSA-N COLLISIONENERGY: 20.0 FORMULA: C20H26O6 RETENTIONTIME: 7.2 IONMODE: Negative Links: MassBank PR020153; CHEBI 28731; KEGG C02034; PUBCHEM SID; Comment: PrecursorMz=361, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20.0 eV Num Peaks: 6 228.867 13 273.205 35 317.131 69 360.477 106 361.083 999 361.622 56 NAME: Gibberellin A19; LC-ESI-QQ; MS2; CE PRECURSORMZ: 361 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)(C4)C([H])(C(C(O)=O)1)C(C=O)(CC4)C([H])(C3)C(C2)(CC(O)(C3)C(=C)2)1 INCHI: InChI=1S/C20H26O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h10,12-14,26H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14+,17+,18+,19-,20-/m0/s1 INCHIKEY: InChIKey=FTVWIRXFELQLPI-ZDUSSCGKSA-N COLLISIONENERGY: 30.0 FORMULA: C20H26O6 RETENTIONTIME: 7.2 IONMODE: Negative Links: MassBank PR020154; CHEBI 28731; KEGG C02034; PUBCHEM SID; Comment: PrecursorMz=361, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=30.0 eV Num Peaks: 109 56.818 12 80.171 20 81.468 12 82.757 114 89.739 11 94.747 26 96.654 26 99.202 16 106.819 26 109.128 39 110.607 28 116.635 17 118.953 43 122.635 10 128.653 13 130.691 14 132.711 134 133.252 54 135.731 55 138.066 17 138.969 10 145.437 64 146.247 75 147.093 11 148.446 59 149.167 15 150.408 18 158.462 25 159.876 23 161.105 68 162.729 89 165.068 10 171.065 56 173.268 19 174.839 156 176.988 172 178.487 13 184.871 90 187.378 27 189.24 19 190.572 16 194.413 11 195.668 12 196.651 11 198.275 58 200.826 88 201.586 16 202.494 18 203.105 566 210.945 18 212.559 23 213.414 69 215.279 13 224.266 10 226.345 10 229.129 266 229.645 26 231.237 61 234.59 23 237.73 15 241.441 42 243.79 13 244.722 10 250.694 17 253.257 61 254.831 94 255.717 46 256.91 21 258.555 11 263.173 12 271.457 18 272.491 54 273.012 543 273.726 110 274.735 10 282.146 13 282.889 16 288.487 81 291.821 14 292.765 16 296.765 28 298.621 47 299.446 83 301.955 10 302.861 12 311.154 13 313.166 11 317.01 343 317.547 60 321.575 15 322.507 12 330.532 19 338.996 11 340.194 12 342.567 64 343.311 89 350.258 15 359.446 13 360.828 999 361.703 106 368.547 11 369.42 18 370.367 10 378.283 10 379.11 13 387.865 10 388.654 10 389.522 10 397.94 13 NAME: Gibberellin A20; LC-ESI-QQ; MS2; CE PRECURSORMZ: 331 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(C321)C([H])(C(C)54)C(CCC5)(OC(=O)4)C([H])(CCC(O)(C(=C)C3)C2)1 INCHI: InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1 INCHIKEY: InChIKey=FTVWIRXFELQLPI-ZDUSSCGKSA-N COLLISIONENERGY: 10.0 FORMULA: C19H24O5 RETENTIONTIME: 7.52 IONMODE: Negative Links: MassBank PR020155; CHEBI 27742; KEGG C02035; PUBCHEM SID; Comment: PrecursorMz=331, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=10.0 eV Num Peaks: 2 287.015 19 331.052 999 NAME: Gibberellin A20; LC-ESI-QQ; MS2; CE PRECURSORMZ: 331 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(C321)C([H])(C(C)54)C(CCC5)(OC(=O)4)C([H])(CCC(O)(C(=C)C3)C2)1 INCHI: InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1 INCHIKEY: InChIKey=VPUNMTHWNSJUOG-BAOINKAISA-N COLLISIONENERGY: 20.0 FORMULA: C19H24O5 RETENTIONTIME: 7.52 IONMODE: Negative Links: MassBank PR020156; CHEBI 27742; KEGG C02035; PUBCHEM SID; Comment: PrecursorMz=331, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20.0 eV Num Peaks: 18 83.033 17 144.727 12 146.7 21 170.959 23 172.524 11 173.224 25 224.994 82 225.618 11 242.547 32 243.328 76 269.363 53 286.575 25 287.141 506 287.692 64 313.014 25 330.421 37 331.022 999 331.609 114 NAME: Gibberellin A20; LC-ESI-QQ; MS2; CE PRECURSORMZ: 331 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(C321)C([H])(C(C)54)C(CCC5)(OC(=O)4)C([H])(CCC(O)(C(=C)C3)C2)1 INCHI: InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1 INCHIKEY: InChIKey=VPUNMTHWNSJUOG-BAOINKAISA-N COLLISIONENERGY: 30.0 FORMULA: C19H24O5 RETENTIONTIME: 7.52 IONMODE: Negative Links: MassBank PR020157; CHEBI 27742; KEGG C02035; PUBCHEM SID; Comment: PrecursorMz=331, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=30.0 eV Num Peaks: 140 52.472 55 53.916 10 54.975 36 56.168 21 61.801 71 62.627 38 63.403 24 70.559 47 71.541 69 72.244 11 75.752 10 77.245 25 83.4 528 86.073 43 89.503 15 93.712 54 94.273 33 95.243 35 96.027 22 98.619 670 100.516 14 103.46 19 110.12 47 110.681 11 111.242 25 112.662 36 114.734 14 117.989 22 119.093 299 123.065 35 126.872 26 127.433 99 131.917 16 132.618 17 133.529 17 137.278 13 142.496 76 143.197 13 147.189 999 151.102 58 151.865 120 155.697 31 157.135 12 161.617 22 166.814 22 167.568 11 171.559 62 173.169 194 174.359 25 175.187 19 176.054 33 176.807 14 184.249 55 190.196 39 191.158 104 192.698 25 200.472 63 201.446 11 207.451 11 208.933 14 209.694 13 211.013 15 211.871 41 216.698 12 219.31 26 220.145 26 220.976 15 222.143 23 222.994 17 223.764 13 224.678 439 228.001 11 228.66 33 230.332 33 231.318 59 232.018 13 232.577 26 239.222 22 239.991 101 240.913 39 241.872 10 247.858 64 248.943 34 249.852 20 256 19 257.055 43 258.47 24 259.968 67 267.752 14 268.591 143 269.43 11 275.965 52 276.841 33 278.042 21 279.259 16 286.549 550 287.778 120 288.796 20 296.012 54 296.625 106 297.521 49 300.432 11 306.061 93 306.854 51 307.727 56 315.217 17 315.797 142 316.476 65 321.228 16 324.459 36 325.282 130 326.385 41 330.803 238 332.119 10 334.524 92 335.625 100 336.324 30 337.233 13 340.587 19 344.13 114 344.85 146 345.758 15 353.865 94 354.701 108 355.82 18 360.829 19 363.029 31 363.858 117 364.705 109 370.752 10 372.469 49 373.361 55 379.939 14 381.118 19 382.509 57 383.703 47 384.896 37 390.976 14 392.088 52 393.206 30 NAME: Gibberellin A24; LC-ESI-QQ; MS2; CE PRECURSORMZ: 345 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)(C4)[C@@]([H])([C@H](C(O)=O)1)[C@@](C=O)(CC4)[C@]([H])(C3)[C@](C2)(C[C@@H](C3)C(=C)2)1 INCHI: InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1 INCHIKEY: InChIKey=VPUNMTHWNSJUOG-BAOINKAISA-N COLLISIONENERGY: 10.0 FORMULA: C20H26O5 RETENTIONTIME: 10.09 IONMODE: Negative Links: MassBank PR020158; CAS 19427-32-8; KEGG C11861; NIKKAJI J4.752J; PUBCHEM SID; Comment: PrecursorMz=345, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=10.0 eV Num Peaks: 3 344.391 14 345.016 999 345.649 10 NAME: Gibberellin A24; LC-ESI-QQ; MS2; CE PRECURSORMZ: 345 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)(C4)[C@@]([H])([C@H](C(O)=O)1)[C@@](C=O)(CC4)[C@]([H])(C3)[C@](C2)(C[C@@H](C3)C(=C)2)1 INCHI: InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1 INCHIKEY: InChIKey=VPUNMTHWNSJUOG-BAOINKAISA-N COLLISIONENERGY: 20.0 FORMULA: C20H26O5 RETENTIONTIME: 10.09 IONMODE: Negative Links: MassBank PR020159; CAS 19427-32-8; KEGG C11861; NIKKAJI J4.752J; PUBCHEM SID; Comment: PrecursorMz=345, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20.0 eV Num Peaks: 7 213.147 28 257.179 80 300.521 18 301.277 46 327.002 23 344.417 113 345.107 999 NAME: Gibberellin A24; LC-ESI-QQ; MS2; CE PRECURSORMZ: 345 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)(C4)[C@@]([H])([C@H](C(O)=O)1)[C@@](C=O)(CC4)[C@]([H])(C3)[C@](C2)(C[C@@H](C3)C(=C)2)1 INCHI: InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1 INCHIKEY: InChIKey=VPUNMTHWNSJUOG-BAOINKAISA-N COLLISIONENERGY: 30.0 FORMULA: C20H26O5 RETENTIONTIME: 10.09 IONMODE: Negative Links: MassBank PR020160; CAS 19427-32-8; KEGG C11861; NIKKAJI J4.752J; PUBCHEM SID; Comment: PrecursorMz=345, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=30.0 eV Num Peaks: 65 50.593 13 60.198 10 80.914 14 98.732 12 100.211 15 109.115 19 119.698 76 120.304 39 120.867 68 121.479 12 135.256 49 136.58 17 139.94 10 142.713 20 145.566 11 147.042 26 156.667 14 158.918 16 161.225 17 171.299 15 177.638 12 184.514 20 186.634 157 195.681 10 196.451 12 199.265 13 210.396 17 212.545 37 213.243 428 226.996 29 236.415 10 237.432 37 242.367 32 244.485 16 252.876 98 253.538 29 255.07 250 256.422 23 257.087 729 257.619 20 264.668 54 268.529 40 270.544 10 272.824 20 282.868 26 283.511 26 290.974 10 293.632 13 295.134 12 300.985 268 301.823 45 327.009 46 329.979 10 331.854 10 334.18 10 341.434 12 344.906 999 345.872 16 349.364 11 350.465 15 351.398 11 373.262 11 389.261 12 390.645 15 398.69 13 NAME: Gibberellin A29; LC-ESI-QQ; MS2; CE PRECURSORMZ: 347 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(C4)CC(O5)(C([H])31)C([H])(C(C)4C(=O)5)C(C(O)=O)C(C2)(CC(O)(CC3)C(=C)2)1 INCHI: InChI=1S/C19H24O6/c1-9-5-17-8-18(9,24)4-3-11(17)19-7-10(20)6-16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,16-,17+,18+,19-/m1/s1 INCHIKEY: InChIKey=RPMNUQRUHXIGHK-PYXJVEIZSA-N COLLISIONENERGY: 10.0 FORMULA: C19H24O6 RETENTIONTIME: 3.28 IONMODE: Negative Links: MassBank PR020161; CHEBI 28040; KEGG C06096; PUBCHEM SID; Comment: PrecursorMz=347, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=10.0 eV Num Peaks: 7 258.522 13 259.205 77 302.737 20 303.457 27 346.483 17 347.052 999 347.599 78 NAME: Gibberellin A29; LC-ESI-QQ; MS2; CE PRECURSORMZ: 347 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(C4)CC(O5)(C([H])31)C([H])(C(C)4C(=O)5)C(C(O)=O)C(C2)(CC(O)(CC3)C(=C)2)1 INCHI: InChI=1S/C19H24O6/c1-9-5-17-8-18(9,24)4-3-11(17)19-7-10(20)6-16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,16-,17+,18+,19-/m1/s1 INCHIKEY: InChIKey=RPMNUQRUHXIGHK-PYXJVEIZSA-N COLLISIONENERGY: 20.0 FORMULA: C19H24O6 RETENTIONTIME: 3.28 IONMODE: Negative Links: MassBank PR020162; CHEBI 28040; KEGG C06096; PUBCHEM SID; Comment: PrecursorMz=347, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20.0 eV Num Peaks: 46 56.798 18 70.8 26 71.746 11 80.048 11 82.737 114 89.542 17 92.692 23 96.373 21 112.706 11 118.943 15 128.244 11 129.217 12 144.655 88 146.699 19 160.425 43 162.721 184 163.26 64 172.719 116 175.473 19 186.983 10 196.745 92 197.317 34 205.27 11 214.308 17 215.262 24 225.571 44 238.732 24 239.293 27 240.321 41 240.972 137 241.725 16 256.772 53 257.436 160 258.763 151 259.378 324 266.606 24 285.064 84 302.555 21 303.089 263 303.625 17 321.909 10 347.08 999 347.717 90 361.147 10 369.761 11 397.616 10 NAME: Gibberellin A44; LC-ESI-QQ; MS2; CE PRECURSORMZ: 345 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(C321)C([H])(C(C)54)C(CCC5)(COC(=O)4)C([H])(CCC(O)(C(=C)C3)C2)1 INCHI: InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1 INCHIKEY: InChIKey=RPMNUQRUHXIGHK-PYXJVEIZSA-N COLLISIONENERGY: 10.0 FORMULA: C20H26O5 RETENTIONTIME: 7.71 IONMODE: Negative Links: MassBank PR020163; CHEBI 28211; KEGG C12308; PUBCHEM SID; Comment: PrecursorMz=345, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=10.0 eV Num Peaks: 1 345.1 999 NAME: Gibberellin A44; LC-ESI-QQ; MS2; CE PRECURSORMZ: 345 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(C321)C([H])(C(C)54)C(CCC5)(COC(=O)4)C([H])(CCC(O)(C(=C)C3)C2)1 INCHI: InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1 INCHIKEY: InChIKey=RPMNUQRUHXIGHK-PYXJVEIZSA-N COLLISIONENERGY: 20.0 FORMULA: C20H26O5 RETENTIONTIME: 7.71 IONMODE: Negative Links: MassBank PR020164; CHEBI 28211; KEGG C12308; PUBCHEM SID; Comment: PrecursorMz=345, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20.0 eV Num Peaks: 9 203.083 10 254.968 14 273.375 31 282.571 11 299.371 30 300.513 25 301.284 69 344.458 142 345.099 999 NAME: Gibberellin A44; LC-ESI-QQ; MS2; CE PRECURSORMZ: 345 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(C321)C([H])(C(C)54)C(CCC5)(COC(=O)4)C([H])(CCC(O)(C(=C)C3)C2)1 INCHI: InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1 INCHIKEY: InChIKey=RPMNUQRUHXIGHK-PYXJVEIZSA-N COLLISIONENERGY: 30.0 FORMULA: C20H26O5 RETENTIONTIME: 7.71 IONMODE: Negative Links: MassBank PR020165; CHEBI 28211; KEGG C12308; PUBCHEM SID; Comment: PrecursorMz=345, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=30.0 eV Num Peaks: 103 54.485 10 58.623 12 59.978 14 68.22 11 69.019 14 70.477 82 71.196 33 78.215 20 79.085 22 82.48 167 83.174 10 84.944 48 87.556 12 92.454 19 97.133 10 104.259 18 105.068 41 106.76 56 108.805 32 116.976 12 117.857 13 118.869 15 125.464 10 126.354 19 128.862 13 132.981 12 134 36 135.118 54 136.236 17 146.012 28 148.898 33 153.076 13 155.676 10 157.555 10 166.053 10 168.265 21 173.948 11 174.797 71 175.714 13 176.771 11 182.797 55 184.055 17 188.887 46 189.575 10 193.717 16 196.683 37 201.41 15 202.86 144 204.866 143 205.53 31 211.74 27 212.834 30 213.745 17 214.927 20 223.35 19 224.196 10 228.74 103 229.549 21 231.702 10 232.577 25 233.406 12 235.169 13 236.579 12 237.604 28 241.671 12 242.572 21 252.323 21 253.154 117 254.915 89 256.502 66 258.504 18 262.38 11 271.02 213 272.426 43 272.985 90 273.591 222 279.796 10 280.591 36 283.013 14 288.709 10 289.73 16 298.454 71 299.132 232 301.017 266 301.762 73 309.997 12 318.956 17 327.716 11 328.645 15 329.387 26 338.485 16 344.46 168 345.164 999 345.728 55 347.586 11 348.313 10 366.814 10 368.484 14 377.199 16 378.021 10 386.276 24 387.22 15 395.621 11 NAME: Gibberellin A44; LC-ESI-QQ; MS2; CE PRECURSORMZ: 345 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(C321)C([H])(C(C)54)C(CCC5)(COC(=O)4)C([H])(CCC(O)(C(=C)C3)C2)1 INCHI: InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1 INCHIKEY: InChIKey=XJHDMGJURBVLLE-BOCCBSBMSA-N COLLISIONENERGY: 40.0 FORMULA: C20H26O5 RETENTIONTIME: 7.71 IONMODE: Negative Links: MassBank PR020166; CHEBI 28211; KEGG C12308; PUBCHEM SID; Comment: PrecursorMz=345, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=40.0 eV Num Peaks: 127 50.763 16 51.463 11 58.836 45 59.538 124 60.98 29 66.699 29 67.611 20 68.875 234 70.77 304 75.202 48 75.752 10 76.506 61 77.998 13 84.891 56 91.678 15 96.868 572 98.109 39 99.266 91 100.024 14 107.666 48 108.858 999 113.643 13 114.425 30 116.493 39 117.27 34 117.997 33 122.877 15 123.788 40 124.7 22 132.208 25 133.108 39 136.654 11 137.427 12 138.956 27 140.114 12 147.433 45 148.682 23 155.244 17 156.224 49 157.188 48 157.813 10 165.376 23 170.655 34 171.513 14 172.469 17 174.664 21 179.509 21 180.38 21 185.209 620 188.364 33 189.199 56 189.993 39 194.448 24 195.358 21 200.536 12 203.83 46 204.594 68 205.363 35 208.438 15 214.044 104 223.888 15 227.321 27 228.795 12 229.646 11 233.487 23 236.354 12 236.984 32 242.299 13 243.208 38 243.957 17 245.376 20 246.495 19 251.849 35 252.5 67 253.348 326 254.257 17 261.473 22 262.369 37 267.802 12 268.75 12 271.135 13 272.017 13 273.474 17 282.924 14 283.577 196 284.566 35 292.291 55 293.34 57 294.114 23 300.26 10 300.917 12 301.867 78 303.056 21 308.295 26 309.556 12 310.832 20 311.989 21 312.701 13 316.524 12 318.283 12 320.599 15 321.368 14 330.454 36 331.255 23 339.399 29 340.517 46 341.216 17 344.92 880 348.706 51 349.392 86 350.274 32 357.229 44 358.547 73 359.459 68 365.571 10 368.129 89 369.042 43 377.023 29 377.973 75 379.032 46 384.377 11 386.993 37 388.036 42 388.771 30 396.798 113 397.958 62 398.6 24 NAME: Gibberellin A53; LC-ESI-QQ; MS2; CE PRECURSORMZ: 347 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)(C4)C([H])(C(C(O)=O)1)C(C)(CC4)C([H])(C3)C(C2)(CC(O)(C3)C(=C)2)1 INCHI: InChI=1S/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,17-,18+,19-,20-/m0/s1 INCHIKEY: InChIKey=XJHDMGJURBVLLE-BOCCBSBMSA-N COLLISIONENERGY: 10.0 FORMULA: C20H28O5 RETENTIONTIME: 8.77 IONMODE: Negative Links: MassBank PR020167; CAS 51576-08-0; CHEBI 27433; KEGG C06094; NIKKAJI J4.770H; PUBCHEM SID; Comment: PrecursorMz=347, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=10.0 eV Num Peaks: 2 346.457 22 347.076 999 NAME: Gibberellin A53; LC-ESI-QQ; MS2; CE PRECURSORMZ: 347 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)(C4)C([H])(C(C(O)=O)1)C(C)(CC4)C([H])(C3)C(C2)(CC(O)(C3)C(=C)2)1 INCHI: InChI=1S/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,17-,18+,19-,20-/m0/s1 INCHIKEY: InChIKey=XJHDMGJURBVLLE-BOCCBSBMSA-N COLLISIONENERGY: 20.0 FORMULA: C20H28O5 RETENTIONTIME: 8.77 IONMODE: Negative Links: MassBank PR020168; CAS 51576-08-0; CHEBI 27433; KEGG C06094; NIKKAJI J4.770H; PUBCHEM SID; Comment: PrecursorMz=347, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=20.0 eV Num Peaks: 6 303.202 41 328.757 49 329.487 22 346.485 154 347.078 999 347.785 25 NAME: Gibberellin A53; LC-ESI-QQ; MS2; CE PRECURSORMZ: 347 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)(C4)C([H])(C(C(O)=O)1)C(C)(CC4)C([H])(C3)C(C2)(CC(O)(C3)C(=C)2)1 INCHI: InChI=1S/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,17-,18+,19-,20-/m0/s1 INCHIKEY: InChIKey=XJHDMGJURBVLLE-BOCCBSBMSA-N COLLISIONENERGY: 30.0 FORMULA: C20H28O5 RETENTIONTIME: 8.77 IONMODE: Negative Links: MassBank PR020169; CAS 51576-08-0; CHEBI 27433; KEGG C06094; NIKKAJI J4.770H; PUBCHEM SID; Comment: PrecursorMz=347, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=30.0 eV Num Peaks: 23 71.084 12 121.263 32 144.664 33 172.569 24 188.474 100 189.037 407 189.62 20 215.532 10 216.834 16 233.051 148 239.292 20 266.821 19 284.762 55 285.569 16 302.477 63 303.334 351 311.326 28 328.287 11 329.073 508 329.758 38 346.511 289 347.228 999 347.855 19 NAME: Gibberellin A53; LC-ESI-QQ; MS2; CE PRECURSORMZ: 347 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)(C4)C([H])(C(C(O)=O)1)C(C)(CC4)C([H])(C3)C(C2)(CC(O)(C3)C(=C)2)1 INCHI: InChI=1S/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,17-,18+,19-,20-/m0/s1 INCHIKEY: InChIKey=XJHDMGJURBVLLE-BOCCBSBMSA-N COLLISIONENERGY: 40.0 FORMULA: C20H28O5 RETENTIONTIME: 8.77 IONMODE: Negative Links: MassBank PR020170; CAS 51576-08-0; CHEBI 27433; KEGG C06094; NIKKAJI J4.770H; PUBCHEM SID; Comment: PrecursorMz=347, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=40.0 eV Num Peaks: 23 71.084 12 121.263 32 144.664 33 172.569 24 188.474 100 189.037 407 189.62 20 215.532 10 216.834 16 233.051 148 239.292 20 266.821 19 284.762 55 285.569 16 302.477 63 303.334 351 311.326 28 328.287 11 329.073 508 329.758 38 346.511 289 347.228 999 347.855 19 NAME: (+/-)-cis,trans-abscisic acid; LC-ESI-QQ; MS2; CE PRECURSORMZ: 263 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(C)C=CC(O)(C(C)=1)C(C)(C)CC(=O)C1 INCHI: InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIKEY: InChIKey=HKODIGSRFALUTA-JTLQZVBZSA-N COLLISIONENERGY: 5.0 FORMULA: C15H20O4 RETENTIONTIME: 6.97 IONMODE: Negative Links: MassBank PR020171; CAS 21293-29-8 14375-45-2; PUBCHEM SID; Comment: PrecursorMz=263, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=5.0 eV Num Peaks: 9 110.65 10 152.061 14 152.858 558 200.933 16 204.025 20 218.931 104 262.459 28 263.02 999 263.627 13 NAME: (+/-)-cis,trans-abscisic acid; LC-ESI-QQ; MS2; CE PRECURSORMZ: 263 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(C)C=CC(O)(C(C)=1)C(C)(C)CC(=O)C1 INCHI: InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIKEY: InChIKey=HKODIGSRFALUTA-JTLQZVBZSA-N COLLISIONENERGY: 10.0 FORMULA: C15H20O4 RETENTIONTIME: 6.97 IONMODE: Negative Links: MassBank PR020172; CAS 21293-29-8 14375-45-2; PUBCHEM SID; Comment: PrecursorMz=263, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QQ, CE=10.0 eV Num Peaks: 13 110.734 24 151.455 34 152.846 999 153.423 26 160.833 22 162.767 15 201.07 74 201.586 11 203.829 148 218.44 19 219.057 288 219.601 15 263.021 98 NAME: Apigenin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 269.045544 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=HKODIGSRFALUTA-JTLQZVBZSA-N COLLISIONENERGY: FORMULA: C15H10O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040001; CAS 520-36-5; KEGG C01477; KNAPSACK C00003817; PUBCHEM CID; Comment: PrecursorMz=269.045544, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 eV Num Peaks: 11 107.0134 56 117.0344 352 149.0245 81 151.0039 101 159.0452 21 201.0561 21 225.0562 43 227.035 22 269.045 999 269.295 30 270.0498 36 NAME: Apigenin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 269.045544 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=HKODIGSRFALUTA-JTLQZVBZSA-N COLLISIONENERGY: 30 FORMULA: C15H10O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040002; CAS 520-36-5; KEGG C01477; KNAPSACK C00003817; PUBCHEM CID; Comment: PrecursorMz=269.045544, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 17 63.0579 20 65.0447 55 83.0508 54 105.0589 38 107.0476 172 108.3034 20 116.2101 29 117.067 999 117.9082 111 118.7827 33 121.0637 78 149.059 96 151.0323 119 159.0711 49 183.0617 28 227.0514 31 269.058 27 NAME: Daidzein; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 253.050634 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=HKODIGSRFALUTA-JTLQZVBZSA-N COLLISIONENERGY: FORMULA: C15H10O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040007; CAS 486-66-8; KAPPAVIEW KPC01261; KEGG C10208; KNAPSACK C00002517 C00009380; PUBCHEM CID; Comment: PrecursorMz=253.050634, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 eV Num Peaks: 14 91.018 61 132.0214 52 133.0294 46 135.0086 34 180.0582 23 195.045 40 196.0528 20 208.0528 54 209.0606 29 223.0403 51 224.0478 56 225.0554 23 253.0501 999 253.2921 24 NAME: Daidzein; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 253.050634 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=FCEVNJIUIMLVML-QPSVUOIXSA-N COLLISIONENERGY: 30 FORMULA: C15H10O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040008; CAS 486-66-8; KAPPAVIEW KPC01261; KEGG C10208; KNAPSACK C00002517 C00009380; PUBCHEM CID; Comment: PrecursorMz=253.050634, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 77 62.7565 25 65.0151 25 77.0722 38 89.0752 79 90.2187 24 91.0558 768 91.9125 94 92.9029 42 104.0592 62 105.0474 38 106.989 21 114.7521 21 116.0826 39 117.0687 114 117.9439 20 118.8909 20 127.076 26 129.0623 23 131.0936 38 132.0513 697 133.0414 779 133.8823 115 135.0326 387 135.8874 55 136.8368 23 141.0919 39 143.076 36 151.0774 28 152.0607 37 153.0485 33 154.0581 43 155.0671 64 155.9915 23 157.0185 24 159.0578 34 160.0085 39 167.0906 107 168.0707 75 169.0874 168 169.9429 34 170.9452 29 178.0943 24 179.0972 72 180.0875 393 181.0255 113 182.0613 112 183.0476 92 183.976 37 185.0175 28 186.4148 25 189.8226 20 194.0992 28 195.0712 484 196.0538 348 197.0313 184 197.9339 55 198.8823 25 206.173 34 207.0893 65 208.0772 871 209.0291 340 209.9723 115 210.9529 67 212.5217 22 221.1788 30 222.1178 39 223.0614 999 224.037 653 225.0066 253 225.9181 74 226.8116 31 227.7544 19 251.0387 87 252.0604 116 253.0633 552 253.9465 85 254.8336 26 NAME: Eriodictyol; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 287.056114 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=FCEVNJIUIMLVML-QPSVUOIXSA-N COLLISIONENERGY: FORMULA: C15H12O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040011; CAS 4049-38-1 552-58-9 552-016-4; KEGG C05631; PUBCHEM CID; Comment: PrecursorMz=287.056114, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 eV Num Peaks: 11 65.0012 32 83.0128 37 107.0133 117 125.0241 31 134.0372 84 135.0449 999 136.0486 43 151.0034 735 152.0072 26 287.0556 277 288.0591 22 NAME: Eriodictyol; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 575.119504 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(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=FCEVNJIUIMLVML-QPSVUOIXSA-N COLLISIONENERGY: FORMULA: C15H12O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040012; CAS 4049-38-1 552-58-9 552-016-4; KEGG C05631; PUBCHEM CID; Comment: PrecursorMz=575.119504, PrecursorType=[2M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 eV Num Peaks: 11 83.0127 13 107.0128 66 125.0238 24 135.0447 431 136.0484 16 151.0033 700 152.0072 21 287.0551 999 288.0588 42 460.9779 10 575.119 80 NAME: Eriodictyol; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 287.056114 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=FCEVNJIUIMLVML-QPSVUOIXSA-N COLLISIONENERGY: 30 FORMULA: C15H12O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040013; CAS 4049-38-1 552-58-9 552-016-4; KEGG C05631; PUBCHEM CID; Comment: PrecursorMz=287.056114, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 14 63.0598 10 65.0339 45 83.0511 46 107.0517 112 107.9567 18 109.0258 20 116.934 11 133.1609 14 134.0992 106 135.0757 999 135.9585 143 136.8591 40 137.7546 15 151.0403 46 NAME: Eriodictyol; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 575.119504 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(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=FCEVNJIUIMLVML-QPSVUOIXSA-N COLLISIONENERGY: 30 FORMULA: C15H12O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040014; CAS 4049-38-1 552-58-9 552-016-4; KEGG C05631; PUBCHEM CID; Comment: PrecursorMz=575.119504, PrecursorType=[2M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 11 107.0454 21 125.0627 33 135.0764 256 135.9263 38 150.0796 30 151.035 999 151.8785 122 152.7494 35 287.0719 288 287.9888 52 392.9957 19 NAME: Genistein; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 269.045544 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=ZGVSETXHNHBTRK-NPQOSWHTSA-N COLLISIONENERGY: 30 FORMULA: C15H10O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040019; CAS 446-72-0; KAPPAVIEW KPC01275; KEGG C06563; KNAPSACK C00002526; PUBCHEM CID; Comment: PrecursorMz=269.045544, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 69 63.0702 123 65.0276 82 77.0768 24 83.0211 37 89.0595 63 91.0549 176 91.9634 30 105.0659 85 105.9782 22 107.0497 232 107.8089 27 114.9693 20 117.0889 73 119.0844 23 123.0513 38 128.986 25 130.0214 45 131.0755 83 132.0664 290 133.0557 999 133.9624 227 135.058 413 135.9138 66 136.8202 28 141.0467 42 143.0737 50 145.0572 26 151.026 69 152.0056 26 154.072 41 155.0772 121 156.0519 75 157.0531 163 158 79 159.0722 344 159.8858 46 161.0839 31 167.0948 50 168.0993 38 169.1026 80 170.0317 24 171.0786 61 171.9733 22 173.0701 44 178.9771 22 180.0948 193 181.0542 134 182.0383 95 183.0535 158 183.9426 34 184.9512 28 195.0648 71 196.0605 100 197.0564 55 198.057 37 199.0384 48 201.0718 82 211.0919 28 213.0498 52 223.0404 93 224.043 138 225.0337 59 225.978 22 227.0727 29 239.0484 50 240.0233 40 241.0411 30 269.0671 259 269.9571 37 NAME: Isorhamnetin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 315.051024 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=ZGVSETXHNHBTRK-NPQOSWHTSA-N COLLISIONENERGY: FORMULA: C16H12O7 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040022; CAS 480-19-3; KEGG C10084; KNAPSACK C00004635; PUBCHEM CID; Comment: PrecursorMz=315.051024, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 eV Num Peaks: 21 63.0217 23 65.0011 20 83.0127 42 107.0134 93 108.0212 69 120.0215 20 136.0164 28 148.0168 58 151.0038 165 163.0037 52 164.0116 51 227.0351 38 243.03 34 255.0298 44 271.0251 62 283.0248 34 300.0272 714 301.0313 25 315.0504 999 315.3217 22 316.0542 38 NAME: Isorhamnetin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 315.051024 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=ZGVSETXHNHBTRK-NPQOSWHTSA-N COLLISIONENERGY: 30 FORMULA: C16H12O7 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040023; CAS 480-19-3; KEGG C10084; KNAPSACK C00004635; PUBCHEM CID; Comment: PrecursorMz=315.051024, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 93 63.0529 114 65.038 82 79.7369 21 83.0554 274 83.8599 27 84.7016 20 91.0555 25 94.028 48 94.9534 30 95.9927 22 106.1862 24 107.0509 694 108.0239 384 108.8914 73 109.7594 23 120.0509 103 122.0359 75 122.9466 23 124.0326 77 124.9927 24 132.854 20 135.0343 93 136.0186 194 136.943 44 137.8422 21 146.1147 22 147.0764 23 148.0417 379 148.9639 72 150.0206 124 151.0283 999 151.9361 182 152.8028 45 153.692 24 154.9722 28 158.9859 33 159.9397 23 161.084 28 162.0321 29 163.0279 266 164.0129 372 164.8574 54 165.8762 23 166.9852 22 171.0749 27 171.9882 42 172.9472 29 173.9756 38 174.9574 34 176.0901 21 182.029 19 183.073 88 184.018 28 184.9444 21 185.9277 22 187.0533 38 188.0361 45 189.0253 59 189.9849 20 192.0317 26 198.0311 20 199.0451 86 200.0241 54 201.0133 41 201.9842 49 202.9915 42 211.0605 64 212.0111 25 215.0473 108 216.042 106 216.9417 41 226.0637 48 227.0591 232 227.9763 70 228.9938 40 229.9407 20 243.0498 247 244.0015 69 252.8763 19 253.9675 25 255.0495 303 255.9985 49 256.8985 21 271.0412 438 271.9578 105 272.7817 31 283.0391 284 283.8947 45 297.2021 22 299.0442 100 300.0419 571 300.9412 105 301.8309 32 NAME: Kaempferol; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 285.040464 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=ZGVSETXHNHBTRK-NPQOSWHTSA-N COLLISIONENERGY: FORMULA: C15H10O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040026; CAS 520-18-3; KEGG C05903; PUBCHEM CID; Comment: PrecursorMz=285.040464, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 eV Num Peaks: 29 93.0338 32 107.0136 15 108.0212 12 117.0346 24 143.0505 19 145.0301 14 151.0043 18 154.0431 11 155.05 11 159.0456 21 161.0246 11 163.0045 10 169.066 11 171.0456 15 183.046 12 185.0615 23 187.0406 21 211.0405 20 213.0562 11 214.0277 10 227.0353 16 229.0511 19 239.0355 21 255.0304 10 257.0461 11 285.0399 999 285.2643 15 285.2979 31 286.0442 62 NAME: Kaempferol; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 285.040464 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=ZGVSETXHNHBTRK-NPQOSWHTSA-N COLLISIONENERGY: 30 FORMULA: C15H10O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040027; CAS 520-18-3; KEGG C05903; PUBCHEM CID; Comment: PrecursorMz=285.040464, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 180 50.5644 25 51.4676 23 52.4136 30 53.2875 29 54.2127 22 55.2823 28 58.9573 28 59.8702 22 60.8869 25 63.0446 96 64.0747 28 65.0786 126 66.0003 30 67.0539 53 69.0104 39 69.9423 21 70.8238 20 72.0766 20 74.6172 27 75.474 22 77.0471 40 78.0449 20 79.05 74 80.0285 65 81.0017 46 82.0036 28 83.05 196 83.8994 39 84.9541 23 86.0858 24 89.0492 57 91.0593 157 92.0873 176 93.0676 999 93.9854 150 95.0551 179 96.002 53 97.0403 30 103.1898 25 104.1064 21 105.0908 158 106.0276 60 107.0513 394 108.0639 489 109.0376 316 109.9277 53 111.2568 34 112.7401 20 114.1555 20 115.1314 61 116.1727 36 117.0751 657 117.9098 99 119.0742 218 120.0183 154 120.9995 143 121.9386 45 123.046 152 123.9722 65 125.2215 32 126.8559 36 127.9269 46 129.0273 109 130.0572 163 131.0816 307 132.0248 120 133.0744 245 133.9427 58 135.0515 309 136.039 205 137.0343 227 137.8563 55 139.0526 54 140.0088 33 141.0439 119 142.0636 112 143.0891 711 143.9902 148 145.0621 576 145.9295 143 147.0319 112 147.9552 58 148.9784 45 150.0483 33 151.0221 229 151.941 66 152.9693 46 154.0671 280 155.058 361 156.076 350 157.0755 559 158.0283 332 159.0665 733 159.956 171 161.0433 482 161.8954 99 163.0115 212 164.0143 217 165.0109 101 165.9855 46 167.0799 299 168.0288 160 169.0761 222 170.0492 122 171.0715 410 171.9852 102 173.061 263 174.0066 117 175.011 87 175.9731 34 176.9536 38 177.8132 20 179.0608 40 180.0178 38 181.051 28 182.0578 140 183.0829 398 184.0469 326 185.0543 543 185.9664 171 187.059 613 187.9721 149 188.9734 78 189.9567 46 190.9975 94 191.9998 66 192.9169 33 193.7756 23 195.0768 171 196.0077 74 196.9886 84 198.0272 94 199.0491 100 200.0546 66 201.0566 157 201.9591 53 209.0081 31 210.0628 133 211.0589 576 211.9972 174 213.0171 184 214.0131 260 215.0003 178 215.9017 63 216.8992 35 218.1631 25 219.0885 57 220.8813 20 223.0355 61 223.9845 30 224.8375 27 225.803 47 227.049 521 228.0157 127 229.0383 268 229.9445 61 231.4677 25 235.8513 21 238.0285 69 239.0543 470 240.0088 204 240.9618 87 241.9942 34 243.0377 111 243.9095 28 252.5667 20 255.0522 362 255.9836 102 257.0052 74 257.9217 25 266.0464 29 267.0702 147 268.0515 147 268.9888 38 282.7227 31 284.0126 81 285.0527 809 285.9692 166 287.0686 40 288.7403 20 NAME: Kaempferide; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 299.056114 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=LPMXVESGRSUGHW-HBYQJFLCSA-N COLLISIONENERGY: FORMULA: C16H12O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040030; CAS 491-54-3; KEGG C10098; KNAPSACK C00001060; PUBCHEM CID; Comment: PrecursorMz=299.056114, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 eV Num Peaks: 24 63.0219 31 65.0011 25 83.0127 55 92.0257 17 104.0261 15 107.0134 123 108.0211 40 120.0214 26 132.0216 65 149.9959 18 151.0037 224 163.0039 68 164.0114 75 211.0403 15 227.0351 38 228.0426 15 255.0303 38 283.0254 22 284.0323 861 284.2869 17 285.0362 41 299.0555 999 299.3193 28 300.06 51 NAME: Kaempferide; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 299.056114 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=LPMXVESGRSUGHW-HBYQJFLCSA-N COLLISIONENERGY: 30 FORMULA: C16H12O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040031; CAS 491-54-3; KEGG C10098; KNAPSACK C00001060; PUBCHEM CID; Comment: PrecursorMz=299.056114, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 47 63.0549 124 65.0387 76 83.0377 267 84.0306 31 92.0581 46 94.0301 46 104.0685 34 106.1794 27 107.0493 723 107.9647 214 108.8666 38 120.084 152 120.9344 22 122.052 93 131.0803 23 132.054 311 132.9288 43 133.8488 20 135.025 46 136.0365 92 150.0013 98 151.0345 999 151.8788 144 152.778 50 153.8869 31 156.1101 43 163.0318 291 164.0306 406 164.899 66 167.0508 23 183.0544 37 184.003 30 199.0757 54 200.043 69 211.0397 69 211.9818 40 212.9485 24 227.0566 195 228.034 68 239.0176 50 240.0901 28 255.0424 202 255.9846 58 283.0561 118 284.0468 597 284.9348 108 285.9317 29 NAME: Luteolin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 285.040464 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=LPMXVESGRSUGHW-HBYQJFLCSA-N COLLISIONENERGY: FORMULA: C15H10O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040034; CAS 491-70-3; KEGG C01514; KNAPSACK C00000674; PUBCHEM CID; Comment: PrecursorMz=285.040464, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 eV Num Peaks: 22 65.0013 11 83.0129 11 105.0341 11 107.0137 38 121.0296 12 132.0216 45 133.0294 326 134.0333 13 149.0244 29 151.0038 75 175.0403 44 199.0405 36 201.0195 16 217.0508 22 241.0504 14 243.0303 10 285.0399 999 285.2979 26 285.5068 12 285.6699 10 285.7968 10 286.0444 72 NAME: Myricetin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 317.030294 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=LPMXVESGRSUGHW-HBYQJFLCSA-N COLLISIONENERGY: FORMULA: C15H10O8 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040037; CAS 529-44-2; KEGG C10107; KNAPSACK C00001071; PUBCHEM CID; Comment: PrecursorMz=317.030294, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 eV Num Peaks: 21 63.0217 14 65.001 28 81.0332 14 83.0126 38 107.0133 109 109.029 152 125.0244 14 137.0243 282 151.0035 388 152.0087 11 163.0039 11 165.0193 29 178.9984 254 192.0064 19 193.0142 15 227.0356 10 271.0251 26 317.0298 999 317.3016 18 317.9336 13 318.0334 42 NAME: Myricetin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 317.030294 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=LPMXVESGRSUGHW-HBYQJFLCSA-N COLLISIONENERGY: 30 FORMULA: C15H10O8 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040038; CAS 529-44-2; KEGG C10107; KNAPSACK C00001071; PUBCHEM CID; Comment: PrecursorMz=317.030294, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 37 63.0476 75 65.016 127 81.0829 50 83.0485 176 96.0001 28 107.0459 576 107.9812 91 109.0522 656 109.8396 72 110.7127 27 119.0094 24 120.7409 20 124.0613 36 125.0505 48 135.0691 22 136.0947 47 137.0549 958 137.8844 130 138.8201 34 149.1037 35 150.0721 39 151.0301 999 151.9063 135 152.7854 34 155.0129 33 160.9766 20 163.0161 32 164.0027 52 165.0496 103 179.0262 100 183.0177 25 191.0847 24 193.033 21 199.0629 23 227.0459 31 243.0653 23 271.0282 79 NAME: Naringenin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 271.061194 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=RZZLMGATMUAJPX-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C15H12O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040041; CAS 480-41-1; KAPPAVIEW KPC00813; KEGG C00509; KNAPSACK C00000982; PUBCHEM CID; Comment: PrecursorMz=271.061194, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 eV Num Peaks: 20 63.0218 21 65.0013 49 83.0129 70 93.0339 76 107.0135 182 117.0348 15 119.0501 607 120.0534 17 145.0299 18 151.0038 600 152.0069 15 161.0612 15 165.0199 32 177.0196 87 187.0401 27 271.0606 999 271.2796 17 271.3123 40 271.753 16 272.0655 62 NAME: Naringenin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 271.061194 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=RZZLMGATMUAJPX-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C15H12O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040042; CAS 480-41-1; KAPPAVIEW KPC00813; KEGG C00509; KNAPSACK C00000982; PUBCHEM CID; Comment: PrecursorMz=271.061194, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 18 63.0573 63 65.0526 125 83.0549 153 93.0858 69 107.0455 244 107.9775 42 108.9926 23 117.0615 31 118.1575 34 119.0815 999 119.9467 137 120.8579 42 143.0963 39 145.0768 32 151.0331 126 151.9353 20 161.075 34 187.0718 59 NAME: Pelargonin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 611.161763 PRECURSORTYPE: [M-H+OH]- 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=YZRXRLLRSPQHDK-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C27H31O15 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040045; CAS 17334-58-6; KEGG C08725; KNAPSACK C00002387; PUBCHEM CID; Comment: PrecursorMz=611.161763, PrecursorType=[M-H+OH]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 13 93.0334 52 137.0237 61 149.0236 150 165.0187 236 192.0055 50 193.0133 362 201.0549 62 269.0445 301 287.055 323 355.0659 189 449.1078 999 450.1114 68 611.1612 450 NAME: Pelargonin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 611.161763 PRECURSORTYPE: [M-H+OH]- 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=YZRXRLLRSPQHDK-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C27H31O15 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040046; CAS 17334-58-6; KEGG C08725; KNAPSACK C00002387; PUBCHEM CID; Comment: PrecursorMz=611.161763, PrecursorType=[M-H+OH]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 47 93.088 44 120.0111 50 121.0426 42 137.0052 30 149.0368 194 149.9786 32 162.8624 26 164.0144 35 165.0577 325 165.9522 52 167.0741 86 167.9676 26 176.956 24 189.0343 38 191.0415 72 191.996 96 193.0361 999 193.8484 140 194.7722 57 195.7278 25 201.0735 91 202.0577 20 207.0651 25 217.0471 36 219.0334 23 243.1017 51 259.0803 32 266.7198 22 267.9894 41 269.0642 666 269.9733 124 270.9926 56 271.9611 21 284.88 29 286.101 53 287.0693 996 287.9695 176 288.9263 65 290.1624 31 311.0742 124 312.0058 21 329.11 41 354.0515 44 355.0806 211 356.051 44 449.1219 204 450.0271 41 NAME: Quercetin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 301.035374 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=PHXATPHONSXBIL-JTQLQIEISA-N COLLISIONENERGY: FORMULA: C15H10O7 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040049; CAS 6151-25-3; KAPPAVIEW KPC00937; KEGG C00389; KNAPSACK C00004631; PUBCHEM CID; Comment: PrecursorMz=301.035374, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 eV Num Peaks: 18 63.022 16 65.0014 43 83.0128 54 93.0339 44 107.0135 149 108.0202 15 109.0291 18 121.0292 168 149.0246 30 151.0037 537 152.0085 18 161.0243 15 164.0116 17 178.9987 222 229.0501 18 245.0455 18 273.041 36 301.0348 999 NAME: Quercetin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 603.078024 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(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=PHXATPHONSXBIL-JTQLQIEISA-N COLLISIONENERGY: FORMULA: C15H10O7 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040050; CAS 6151-25-3; KAPPAVIEW KPC00937; KEGG C00389; KNAPSACK C00004631; PUBCHEM CID; Comment: PrecursorMz=603.078024, PrecursorType=[2M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 eV Num Peaks: 8 107.0124 31 121.0281 37 151.0024 205 178.9971 98 273.038 17 301.0325 999 302.0365 44 603.0775 16 NAME: Quercetin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 301.035374 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=PHXATPHONSXBIL-JTQLQIEISA-N COLLISIONENERGY: 30 FORMULA: C15H10O7 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040051; CAS 6151-25-3; KAPPAVIEW KPC00937; KEGG C00389; KNAPSACK C00004631; PUBCHEM CID; Comment: PrecursorMz=301.035374, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 74 63.0565 109 65.0388 212 65.8457 24 83.0529 320 83.8655 28 93.0713 228 93.9228 31 95.0122 38 96.035 48 106.2407 21 107.0446 862 107.9581 175 109.009 176 109.8356 28 110.8587 22 117.1232 20 118.9831 25 120.0683 49 121.0643 773 121.9168 98 122.8908 40 124.0176 43 124.9845 35 128.9623 19 131.9021 24 133.0248 33 135.075 42 136.03 37 137.0404 34 139.0623 66 143.0321 26 145.0173 37 145.9622 22 147.0458 39 148.0376 40 149.08 152 150.0403 56 151.0352 999 151.906 168 152.7914 45 153.7569 24 155.0483 27 157.0801 27 158.0831 33 159.0621 74 159.9737 21 161.0693 93 161.9962 35 163.0228 87 164.0166 92 164.9389 33 167.0715 24 171.0791 23 173.0276 26 175.0747 37 177.0737 27 178.999 61 183.054 44 184.9905 30 187.0271 40 193.0483 29 199.0578 37 201.0829 42 203.0691 26 211.0376 39 213.0655 24 227.0285 61 229.043 24 230.0183 22 243.0412 45 245.0582 34 255.0025 24 256.0732 25 271.0311 20 NAME: Quercetin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 603.078024 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(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=ROCUOVBWAWAQFD-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C15H10O7 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040052; CAS 6151-25-3; KAPPAVIEW KPC00937; KEGG C00389; KNAPSACK C00004631; PUBCHEM CID; Comment: PrecursorMz=603.078024, PrecursorType=[2M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 8 151.0366 177 151.8514 35 179.028 152 300.109 23 301.0501 999 301.9594 156 302.8104 52 303.689 23 NAME: Rhamnetin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 315.051024 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=ROCUOVBWAWAQFD-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C16H12O7 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040055; CAS 90-19-7; KEGG C10176; KNAPSACK C00004634; PUBCHEM CID; Comment: PrecursorMz=315.051024, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 eV Num Peaks: 23 65.0013 38 89.0024 41 91.0179 20 93.0339 52 97.0287 72 109.0289 21 121.0294 265 149.0245 28 149.9957 47 151.0041 35 163.0042 27 165.0194 604 193.0141 78 227.0351 20 228.043 20 255.0298 21 271.0246 24 272.0322 20 287.0564 33 300.0279 143 315.0505 999 315.3221 22 316.0538 47 NAME: Rhamnetin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 631.109324 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: 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=ROCUOVBWAWAQFD-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C16H12O7 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040056; CAS 90-19-7; KEGG C10176; KNAPSACK C00004634; PUBCHEM CID; Comment: PrecursorMz=631.109324, PrecursorType=[2M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 eV Num Peaks: 18 97.0281 9 121.0285 66 151.0025 7 165.0183 240 193.013 41 228.0411 7 272.0302 7 287.0551 15 300.0253 58 315.049 999 315.3219 8 315.636 9 315.6883 8 315.7726 9 315.8165 10 315.857 8 316.0526 37 631.1088 14 NAME: Rhamnetin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 315.051024 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=ROCUOVBWAWAQFD-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C16H12O7 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040057; CAS 90-19-7; KEGG C10176; KNAPSACK C00004634; PUBCHEM CID; Comment: PrecursorMz=315.051024, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 74 63.008 29 65.0525 188 65.9114 22 83.0794 55 89.0374 153 89.8712 20 91.0408 87 91.9987 20 93.0664 220 93.9713 58 94.9987 30 96.1479 22 97.0765 427 97.8732 32 107.0552 107 108.0179 64 109.0633 93 120.2319 42 121.0687 986 121.9558 183 122.839 77 123.9694 51 124.9605 21 133.0544 22 134.9436 25 136.0885 48 136.9729 32 137.9267 20 139.0793 62 140.0579 22 146.9823 35 148.0284 73 149.013 108 150.0355 282 151.0007 227 151.9293 69 159.1022 21 161.014 39 163.0459 157 164.0168 117 165.0441 999 165.9108 143 166.7597 40 167.7895 22 172.0599 32 173.9722 35 183.102 42 192.0386 57 198.0274 23 199.0224 37 200.0252 43 201.0277 22 202.0146 25 211.0526 40 215.0205 35 216.0411 59 226.0647 36 227.0365 90 228.0059 50 228.9698 31 242.0613 32 243.0786 110 244.0586 84 244.8912 22 253.9672 22 255.0499 105 256.059 27 259.0492 31 271.0444 137 272.0241 59 283.019 51 299.0321 35 300.0381 98 300.9364 20 NAME: Rhamnetin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 631.109324 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: 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=ROCUOVBWAWAQFD-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C16H12O7 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040058; CAS 90-19-7; KEGG C10176; KNAPSACK C00004634; PUBCHEM CID; Comment: PrecursorMz=631.109324, PrecursorType=[2M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 18 88.7135 11 121.0597 34 165.0456 163 165.9049 25 193.049 69 193.9379 11 258.8745 17 262.4465 10 287.0744 21 300.0518 44 311.8842 13 312.7132 23 314.0013 22 315.0631 999 315.9709 146 316.8433 44 317.7612 22 318.6819 15 NAME: Sinigrin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 358.027194 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=CCC(=NOS(O)(=O)=O)SC(O1)C(O)C(O)C(O)C(CO)1 INCHI: InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/t5-,7-,8+,9-,10+/m1/s1 INCHIKEY: InChIKey=REFJWTPEDVJJIY-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C10H17NO9S2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040062; CAS 3952-98-5 534-69-0; KEGG C08427; KNAPSACK C00001488; PUBCHEM CID; Comment: PrecursorMz=358.027194, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 15 71.0658 41 75.022 960 75.8668 84 76.7073 20 79.9814 130 80.9672 69 85.0837 21 95.2115 22 95.9843 981 96.9758 999 97.8002 100 98.7125 31 101.0444 47 116.0333 51 138.9958 26 NAME: Cosmosiin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 431.098374 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=REFJWTPEDVJJIY-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C21H20O10 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040063; CAS 578-74-5; KEGG C04608; KNAPSACK C00001017; PUBCHEM CID; Comment: PrecursorMz=431.098374, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 eV Num Peaks: 12 107.0135 34 117.0343 25 151.0037 46 211.0397 55 239.0344 56 240.0427 58 267.0296 33 268.0371 882 269.0445 332 270.0492 20 431.0978 999 432.1025 102 NAME: Cosmosiin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 863.204024 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: 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=REFJWTPEDVJJIY-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C21H20O10 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040064; CAS 578-74-5; KEGG C04608; KNAPSACK C00001017; PUBCHEM CID; Comment: PrecursorMz=863.204024, PrecursorType=[2M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 eV Num Peaks: 7 268.0371 138 269.0449 111 431.0981 999 431.7748 10 431.9226 10 432.1012 45 863.2035 116 NAME: Cosmosiin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 431.098374 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=REFJWTPEDVJJIY-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C21H20O10 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040065; CAS 578-74-5; KEGG C04608; KNAPSACK C00001017; PUBCHEM CID; Comment: PrecursorMz=431.098374, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 8 240.0626 22 266.0033 24 267.0036 37 268.0597 999 269.0195 356 269.9218 80 270.8351 33 431.11 29 NAME: Cosmosiin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 863.204024 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: 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=REFJWTPEDVJJIY-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C21H20O10 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040066; CAS 578-74-5; KEGG C04608; KNAPSACK C00001017; PUBCHEM CID; Comment: PrecursorMz=863.204024, PrecursorType=[2M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 5 269.0505 31 431.1097 999 432.0495 140 432.9308 46 433.8181 23 NAME: Rhoifolin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 577.156284 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=PDAKXMIQFUHWQC-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C27H30O14 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040069; CAS 17306-46-6; KEGG C12627; PUBCHEM CID; Comment: PrecursorMz=577.156284, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 eV Num Peaks: 14 117.034 13 151.0034 12 225.0551 10 239.0344 11 240.0419 13 268.0372 252 269.0446 973 269.2937 19 269.4789 11 269.73 10 269.7585 11 270.0491 75 413.0878 13 577.1557 999 NAME: Rhoifolin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 577.156284 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=PDAKXMIQFUHWQC-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C27H30O14 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040070; CAS 17306-46-6; KEGG C12627; PUBCHEM CID; Comment: PrecursorMz=577.156284, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 11 75.113 12 222.7845 12 266.8629 25 268.0587 103 269.0685 999 269.977 154 270.8726 43 271.7892 22 272.7102 13 413.0966 20 577.1622 82 NAME: Baicalin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 445.077634 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=PDAKXMIQFUHWQC-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C21H18O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040073; CAS 21967-41-9; KEGG C10025; KNAPSACK C00001024; PUBCHEM CID; Comment: PrecursorMz=445.077634, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 eV Num Peaks: 12 85.0278 31 113.0238 88 136.9879 25 169.0655 25 175.0244 45 195.045 31 223.0399 36 241.0504 31 251.0354 27 269.045 999 270.0489 83 445.0771 183 NAME: Baicalin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 891.162544 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(=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=PDAKXMIQFUHWQC-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C21H18O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040074; CAS 21967-41-9; KEGG C10025; KNAPSACK C00001024; PUBCHEM CID; Comment: PrecursorMz=891.162544, PrecursorType=[2M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 eV Num Peaks: 9 85.0281 22 113.0237 120 175.0242 82 269.0446 999 270.0475 31 445.0773 705 446.0789 23 891.162 502 892.1664 21 NAME: Baicalin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 445.077634 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=PDAKXMIQFUHWQC-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C21H18O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040075; CAS 21967-41-9; KEGG C10025; KNAPSACK C00001024; PUBCHEM CID; Comment: PrecursorMz=445.077634, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 26 75.0384 16 85.0534 35 95.0264 13 99.0193 17 113.0337 14 137.0318 14 169.0877 27 171.0218 10 179.0661 13 195.0746 19 196.0025 10 197.0746 23 223.0562 50 223.9552 14 225.0347 19 225.9895 14 241.0828 43 251.0595 48 252.0706 12 266.8886 25 267.8977 30 269.0633 999 269.9917 201 270.8787 53 271.7395 22 272.6536 13 NAME: Baicalin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 891.162544 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(=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=WKSAUQYGYAYLPV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C21H18O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040076; CAS 21967-41-9; KEGG C10025; KNAPSACK C00001024; PUBCHEM CID; Comment: PrecursorMz=891.162544, PrecursorType=[2M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 13 113.0581 214 114.0329 34 175.0474 167 175.888 21 267.0261 25 268.0727 23 269.0613 999 269.9501 135 270.8184 36 271.8126 21 445.0856 334 446.0615 49 446.9851 20 NAME: Keracyanin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 593.151199 PRECURSORTYPE: [M-2H]- 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=WKSAUQYGYAYLPV-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C27H31O15 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040081; CAS 18719-76-1; KEGG C08620; KNAPSACK C00002376; PUBCHEM CID; Comment: PrecursorMz=593.151199, PrecursorType=[M-2H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 eV Num Peaks: 15 125.0239 26 147.0084 42 211.0401 24 227.0336 23 239.0332 32 240.041 25 255.0293 78 256.0368 42 257.0445 31 283.0239 67 284.0315 511 285.0391 333 299.0554 40 593.1506 999 594.1545 75 NAME: Keracyanin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 611.161763 PRECURSORTYPE: [M-2H+H2O]- 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=WKSAUQYGYAYLPV-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C27H31O15 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040082; CAS 18719-76-1; KEGG C08620; KNAPSACK C00002376; PUBCHEM CID; Comment: PrecursorMz=611.161763, PrecursorType=[M-2H+H2O]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 eV Num Peaks: 14 125.0239 23 147.0049 23 227.0351 21 239.035 26 255.0296 65 256.0327 20 256.0413 27 257.0453 22 283.0244 47 284.0315 494 285.0391 328 299.0558 34 593.1506 999 594.1577 62 NAME: Keracyanin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 593.151199 PRECURSORTYPE: [M-2H]- 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=WKSAUQYGYAYLPV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C27H31O15 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040083; CAS 18719-76-1; KEGG C08620; KNAPSACK C00002376; PUBCHEM CID; Comment: PrecursorMz=593.151199, PrecursorType=[M-2H]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 29 101.021 43 125.0548 117 143.0998 33 149.0587 412 149.9284 54 161.0542 33 163.0882 56 165.0708 40 166.0333 78 167.0625 177 175.0728 41 176.0087 40 177.0139 30 192.0403 121 193.0303 97 199.0725 111 205.0707 69 217.0837 119 219.0111 31 241.0711 470 241.9547 92 243.0056 82 285.0526 999 285.9713 180 286.8611 49 475.156 482 476.0972 78 485.1355 49 501.1351 65 NAME: Keracyanin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 611.161763 PRECURSORTYPE: [M-2H+H2O]- 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=WKSAUQYGYAYLPV-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C27H31O15 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040084; CAS 18719-76-1; KEGG C08620; KNAPSACK C00002376; PUBCHEM CID; Comment: PrecursorMz=611.161763, PrecursorType=[M-2H+H2O]-, InstrumentType=LC-ESI-QTOF, CE=30 eV Num Peaks: 9 125.0667 53 282.1102 30 283.0322 66 284.0462 999 285.0341 726 285.9435 142 286.8763 50 299.0756 72 593.157 36 NAME: Eriodictyol-7-O-glucoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 449.108934 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=MFHPSBRWDZUZHF-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C21H22O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040087; CAS 38965-51-4; PUBCHEM CID; Comment: PrecursorMz=449.108934, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 12 83.0124 21 107.0132 95 125.0237 25 135.0446 548 136.0481 24 151.003 675 152.0066 28 175.0029 57 287.0551 999 288.0585 78 449.1084 253 450.1117 24 NAME: Eriodictyol-7-O-glucoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 899.225144 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: 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=MFHPSBRWDZUZHF-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C21H22O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040088; CAS 38965-51-4; PUBCHEM CID; Comment: PrecursorMz=899.225144, PrecursorType=[2M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 8 135.0446 51 151.003 247 175.0031 25 287.0551 999 288.0582 26 449.1088 716 450.1117 21 899.2246 227 NAME: Eriodictyol-7-O-glucoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 449.108934 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=MFHPSBRWDZUZHF-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C21H22O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040089; CAS 38965-51-4; PUBCHEM CID; Comment: PrecursorMz=449.108934, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 14 107.0487 68 125.0564 31 134.1181 23 135.0721 543 135.96 89 136.8778 28 149.5895 27 151.0308 999 151.905 138 152.7871 35 165.0492 20 175.0436 72 193.0274 24 287.0724 80 NAME: Eriodictyol-7-O-glucoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 899.225144 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: 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=MFHPSBRWDZUZHF-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C21H22O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040090; CAS 38965-51-4; PUBCHEM CID; Comment: PrecursorMz=899.225144, PrecursorType=[2M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 8 151.0047 33 285.9345 24 287.0718 999 287.9492 136 288.8374 49 289.7892 24 449.1195 165 450.0484 23 NAME: Isorhamnetin-3-O-glucoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 477.103854 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=MFHPSBRWDZUZHF-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C22H22O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040093; CAS 5041-82-7; PUBCHEM CID; Comment: PrecursorMz=477.103854, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 20 151.0033 21 199.0398 53 201.0188 23 215.0345 47 227.0347 38 242.0216 127 243.0291 298 244.033 29 257.0451 83 270.0168 98 271.0239 308 272.0275 33 285.0401 166 286.0473 61 299.0192 63 300.0262 36 314.0425 415 315.0489 97 477.1033 999 478.1077 140 NAME: Isorhamnetin-3-O-glucoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 955.214984 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: 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=LGRFSURHDFAFJT-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C22H22O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040094; CAS 5041-82-7; PUBCHEM CID; Comment: PrecursorMz=955.214984, PrecursorType=[2M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 7 271.0233 11 314.0422 150 315.0495 45 477.1029 999 477.7931 10 478.1078 33 955.2144 153 NAME: Isorhamnetin-3-O-glucoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 477.103854 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=LGRFSURHDFAFJT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C22H22O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040095; CAS 5041-82-7; PUBCHEM CID; Comment: PrecursorMz=477.103854, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 28 151.008 27 242.001 33 243.0474 454 243.9745 90 245.4574 26 254.834 20 257.0687 185 257.9876 53 258.8747 20 270.0399 55 271.0364 556 271.9761 119 272.8361 34 285.0546 490 286.0321 262 286.9469 68 287.8844 26 299.0341 151 300.0231 122 301.0026 33 311.1774 23 312.1009 20 313.0572 29 314.0551 999 315.019 306 315.9342 78 316.8601 28 477.106 32 NAME: Isorhamnetin-3-O-glucoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 955.214984 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: 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=LGRFSURHDFAFJT-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C22H22O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040096; CAS 5041-82-7; PUBCHEM CID; Comment: PrecursorMz=955.214984, PrecursorType=[2M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 4 477.112 999 478.058 131 478.9478 44 479.831 27 NAME: Isorhamnetin-3-O-rutinoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 623.161754 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=OWQNWJPLMHWHSM-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C28H32O16 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040099; CAS 604-80-8 56384-79-3 31228-20-3; PUBCHEM CID; Comment: PrecursorMz=623.161754, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 16 151.0034 12 227.035 12 243.029 74 255.0288 47 257.0444 13 271.024 129 272.031 21 285.0403 29 299.0188 177 300.0263 157 301.0312 10 314.0421 192 315.05 492 316.0529 22 623.1612 999 624.1644 66 NAME: Isorhamnetin-3-O-rutinoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 623.161754 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=OWQNWJPLMHWHSM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C28H32O16 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040100; CAS 604-80-8 56384-79-3 31228-20-3; PUBCHEM CID; Comment: PrecursorMz=623.161754, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 11 299.0362 57 300.0311 76 312.1127 22 313.0495 33 314.054 390 315.0596 999 315.9794 154 316.8874 52 317.8197 27 623.1681 117 624.1907 21 NAME: Robinin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 739.209104 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=OWQNWJPLMHWHSM-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C33H40O19 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040105; CAS 301-19-9; KEGG C10178; PUBCHEM CID; Comment: PrecursorMz=739.209104, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 13 151.0033 10 227.0339 18 255.029 66 283.0237 269 284.0316 292 285.0395 237 327.0504 15 430.0904 83 431.0985 15 593.1511 899 594.1566 58 739.2086 999 740.2128 51 NAME: Robinin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 739.209104 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=OWQNWJPLMHWHSM-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C33H40O19 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040106; CAS 301-19-9; KEGG C10178; PUBCHEM CID; Comment: PrecursorMz=739.209104, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 8 284.0414 41 285.0385 59 430.1053 42 593.1577 999 594.14 132 595.0857 47 596.0311 23 739.2196 27 NAME: Kaempferol-3-O-glucoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 447.093284 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=OWQNWJPLMHWHSM-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C21H20O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040111; CAS 480-10-4; KEGG C12249; PUBCHEM CID; Comment: PrecursorMz=447.093284, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 20 151.0036 17 182.0368 20 183.0448 64 185.024 15 187.0403 10 211.0394 35 227.0343 556 228.0384 64 229.0503 21 255.0293 611 256.0346 112 257.0443 16 284.032 551 285.0391 302 286.044 28 327.0511 14 447.0927 999 447.4155 11 447.7404 11 448.0972 154 NAME: Kaempferol-3-O-glucoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 895.193844 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(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=VMGYORRTCREVTB-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C21H20O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040112; CAS 480-10-4; KEGG C12249; PUBCHEM CID; Comment: PrecursorMz=895.193844, PrecursorType=[2M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 7 227.0361 13 255.0297 33 284.0319 176 285.0397 73 447.0934 999 448.0963 37 895.1933 142 NAME: Kaempferol-3-O-glucoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 447.093284 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=VMGYORRTCREVTB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C21H20O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040113; CAS 480-10-4; KEGG C12249; PUBCHEM CID; Comment: PrecursorMz=447.093284, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 20 151.0299 20 211.285 26 227.0551 509 227.966 126 228.9608 68 229.9619 27 238.9347 21 252.7765 28 253.9418 41 255.045 999 256.0019 338 256.9638 107 257.8745 42 281.3329 20 282.9858 41 284.0458 885 285.0237 441 285.9473 113 286.8608 41 287.7623 20 NAME: Kaempferol-3-O-glucoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 895.193844 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(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=VMGYORRTCREVTB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C21H20O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040114; CAS 480-10-4; KEGG C12249; PUBCHEM CID; Comment: PrecursorMz=895.193844, PrecursorType=[2M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 6 284.0419 26 285.0345 39 447.0977 999 448.0485 133 448.9422 53 449.8728 31 NAME: Kaempferol-3-O-rutinoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 593.151194 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=VMGYORRTCREVTB-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C27H30O15 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040118; CAS 17650-84-9; PUBCHEM CID; Comment: PrecursorMz=593.151194, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 12 151.0025 10 211.0391 11 227.0341 109 229.0497 45 255.0291 218 256.0351 29 257.0442 30 284.0315 334 285.0393 479 286.0436 25 593.1506 999 594.1561 76 NAME: Kaempferol-3-O-rutinoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 593.151194 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=VMGYORRTCREVTB-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C27H30O15 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040119; CAS 17650-84-9; PUBCHEM CID; Comment: PrecursorMz=593.151194, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 7 282.4166 26 284.0582 115 285.0524 999 285.9607 154 286.8346 47 287.737 23 593.1512 20 NAME: Kaempferol-7-O-neohesperidoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 593.151194 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=PJWHOPKRRBUSDH-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C27H30O15 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040124; CAS 13353-03-6; PUBCHEM CID; Comment: PrecursorMz=593.151194, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 11 107.0128 15 151.0027 59 227.0338 10 257.0471 14 284.0312 110 285.039 999 285.8415 10 286.0435 48 327.0498 13 593.1506 766 594.1534 50 NAME: Kaempferol-7-O-neohesperidoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 593.151194 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=PJWHOPKRRBUSDH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C27H30O15 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040125; CAS 13353-03-6; PUBCHEM CID; Comment: PrecursorMz=593.151194, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 7 282.4166 26 284.0582 115 285.0524 999 285.9607 154 286.8346 47 287.737 23 593.1512 20 NAME: Homoorientin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 447.093284 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=PJWHOPKRRBUSDH-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C21H20O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040128; CAS 4261-42-1; KEGG C01821; KNAPSACK C00001055; PUBCHEM CID; Comment: PrecursorMz=447.093284, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 30 121.0283 20 133.0286 189 134.0353 27 161.024 30 163.0025 40 163.04 22 165.0186 24 175.0396 40 199.0384 22 201.0193 23 225.0547 20 241.0506 23 253.0492 25 269.0448 31 284.0313 81 285.0393 166 297.0398 277 298.0476 233 299.0546 184 311.055 74 325.0345 20 327.0502 718 328.0539 97 339.0513 83 357.0609 576 358.0652 74 369.0607 31 429.0833 80 447.0927 999 448.0966 142 NAME: Homoorientin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 895.193844 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: 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=PJWHOPKRRBUSDH-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C21H20O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040129; CAS 4261-42-1; KEGG C01821; KNAPSACK C00001055; PUBCHEM CID; Comment: PrecursorMz=895.193844, PrecursorType=[2M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 12 285.0403 29 297.0383 34 298.0483 15 299.0563 12 327.0501 280 339.0509 22 357.0608 285 369.0615 13 429.0829 53 447.093 999 448.0973 32 895.1933 211 NAME: Homoorientin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 447.093284 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=PJWHOPKRRBUSDH-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C21H20O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040130; CAS 4261-42-1; KEGG C01821; KNAPSACK C00001055; PUBCHEM CID; Comment: PrecursorMz=447.093284, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 40 82.8788 32 133.0593 86 150.9898 31 163.0876 44 165.0692 35 175.0498 51 241.0301 32 252.994 37 255.0853 47 269.002 44 283.0772 35 284.045 176 285.0488 477 285.9653 124 286.9348 40 295.2288 37 296.1333 37 297.0556 696 298.0441 664 299.0421 656 299.979 163 300.9715 61 309.0391 45 311.0764 205 312.0206 60 324.0428 70 325.0762 84 326.0409 38 327.0629 999 328.0126 254 328.9071 68 329.8443 35 337.0564 31 339.0616 273 339.9998 77 341.0139 62 357.0717 428 358.0159 117 358.9066 30 369.0756 31 NAME: Homoorientin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 895.193844 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: 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=QZPQTZZNNJUOLS-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C21H20O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040131; CAS 4261-42-1; KEGG C01821; KNAPSACK C00001055; PUBCHEM CID; Comment: PrecursorMz=895.193844, PrecursorType=[2M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 10 327.0661 144 327.9986 23 357.078 124 357.9984 21 429.1075 48 447.1014 999 448.0201 142 448.9194 54 449.7662 26 450.6915 21 NAME: Luteolin-7-O-glucoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 447.093284 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=QZPQTZZNNJUOLS-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C21H20O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040135; CAS 5373-11-5 26811-41-6; KEGG C03951; PUBCHEM CID; Comment: PrecursorMz=447.093284, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 21 83.0126 12 107.013 35 133.0291 53 134.0365 16 149.0238 13 151.003 56 175.0394 16 183.0455 10 199.0401 22 211.0399 20 227.0345 40 255.0287 22 256.0363 50 283.0251 14 284.032 581 285.0391 999 285.2975 12 286.0432 104 327.0517 15 447.0927 971 448.0959 152 NAME: Luteolin-7-O-glucoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 895.193844 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=QZPQTZZNNJUOLS-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C21H20O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040136; CAS 5373-11-5 26811-41-6; KEGG C03951; PUBCHEM CID; Comment: PrecursorMz=895.193844, PrecursorType=[2M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 7 284.0314 56 285.0401 332 447.0935 999 447.9343 10 448.099 40 895.1933 278 896.1994 12 NAME: Luteolin-7-O-glucoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 447.093284 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=QZPQTZZNNJUOLS-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C21H20O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040137; CAS 5373-11-5 26811-41-6; KEGG C03951; PUBCHEM CID; Comment: PrecursorMz=447.093284, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 7 282.1896 37 283.1129 34 284.0479 679 285.0451 999 285.9867 229 286.8802 60 287.7558 28 NAME: Luteolin-7-O-glucoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 895.193844 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=QZPQTZZNNJUOLS-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C21H20O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040138; CAS 5373-11-5 26811-41-6; KEGG C03951; PUBCHEM CID; Comment: PrecursorMz=895.193844, PrecursorType=[2M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 5 285.0567 71 447.1022 999 448.041 118 448.9025 48 449.8228 26 NAME: Myricitrin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 463.088204 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=LOUPRKONTZGTKE-VOMFEXJBSA-N COLLISIONENERGY: FORMULA: C21H20O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040142; CAS 17912-87-7; KEGG C10108; KNAPSACK C00005730; PUBCHEM CID; Comment: PrecursorMz=463.088204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 20 124.016 24 137.0239 22 151.0035 56 164.0107 24 178.9984 51 214.0271 68 215.0342 28 242.0221 59 243.0299 66 259.0246 82 270.0168 66 271.0243 374 272.0274 49 287.0192 234 288.0247 44 316.0219 905 317.0284 283 318.0335 25 463.0876 999 464.0924 163 NAME: Myricitrin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 927.183684 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(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=LOUPRKONTZGTKE-VOMFEXJBSA-N COLLISIONENERGY: FORMULA: C21H20O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040143; CAS 17912-87-7; KEGG C10108; KNAPSACK C00005730; PUBCHEM CID; Comment: PrecursorMz=927.183684, PrecursorType=[2M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 7 178.9992 10 271.0211 13 316.021 331 317.0278 85 463.0873 999 464.0872 30 927.1831 257 NAME: Myricitrin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 463.088204 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=LOUPRKONTZGTKE-VOMFEXJBSA-N COLLISIONENERGY: 30 FORMULA: C21H20O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040144; CAS 17912-87-7; KEGG C10108; KNAPSACK C00005730; PUBCHEM CID; Comment: PrecursorMz=463.088204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 20 137.0357 22 151.0362 60 179.0206 78 214.0517 26 242.0429 39 243.0355 23 259.0724 37 260.0195 21 270.0284 111 271.033 366 271.972 83 272.8531 24 287.035 178 288.0034 59 313.4826 24 314.9315 30 316.0349 999 317.0085 333 317.9145 75 318.8478 35 NAME: Myricitrin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 927.183684 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(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=LOUPRKONTZGTKE-VOMFEXJBSA-N COLLISIONENERGY: 30 FORMULA: C21H20O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040145; CAS 17912-87-7; KEGG C10108; KNAPSACK C00005730; PUBCHEM CID; Comment: PrecursorMz=927.183684, PrecursorType=[2M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 6 316.0448 59 316.9966 27 463.0934 999 464.0523 135 464.9496 54 465.9091 29 NAME: Prunin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 433.114024 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=LOUPRKONTZGTKE-VOMFEXJBSA-N COLLISIONENERGY: FORMULA: C21H22O10 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040149; CAS 529-55-5; KEGG C09099; KNAPSACK C00000998; PUBCHEM CID; Comment: PrecursorMz=433.114024, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 15 65.001 11 83.0124 19 93.0333 31 107.0126 66 119.0493 233 120.0533 10 151.0031 272 165.0177 12 177.019 35 271.0598 999 271.312 10 271.7306 10 272.0634 68 313.0705 17 433.1135 95 NAME: Prunin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 0 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=HLFSDGLLUJUHTE-SNVBAGLBSA-N COLLISIONENERGY: FORMULA: C21H22O10 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040150; CAS 529-55-5; KEGG C09099; KNAPSACK C00000998; PUBCHEM CID; Comment: PrecursorMz=0, PrecursorType=[M-H-C6H10O5}-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 18 63.0215 19 65.0009 40 83.0128 54 93.0332 65 107.0129 153 117.033 15 119.0496 475 143.0513 10 145.0287 19 151.003 526 152.0077 10 165.0188 26 177.0196 74 185.0593 10 187.039 17 271.0606 999 271.6203 10 272.0648 50 NAME: Prunin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 433.114024 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=HLFSDGLLUJUHTE-SNVBAGLBSA-N COLLISIONENERGY: 30 FORMULA: C21H22O10 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040151; CAS 529-55-5; KEGG C09099; KNAPSACK C00000998; PUBCHEM CID; Comment: PrecursorMz=433.114024, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 21 83.0272 25 93.0822 86 107.0618 114 119.0842 411 119.9232 57 120.9223 23 149.3753 26 150.2055 29 151.0336 999 151.8989 140 152.7511 41 164.0136 31 165.0182 48 175.0391 34 177.0464 113 177.8813 21 193.0267 20 227.0925 25 271.0796 646 271.9768 128 272.8763 38 NAME: Prunin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 0 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=HLFSDGLLUJUHTE-SNVBAGLBSA-N COLLISIONENERGY: 30 FORMULA: C21H22O10 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040152; CAS 529-55-5; KEGG C09099; KNAPSACK C00000998; PUBCHEM CID; Comment: PrecursorMz=0, PrecursorType=[M-H-C6H10O5}-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 19 63.0474 73 65.0612 98 83.1016 133 93.0955 70 107.0419 222 107.8109 31 108.9254 25 117.0667 36 119.0903 999 119.9582 136 120.9101 50 122.0719 20 143.046 40 145.0103 30 151.023 132 161.0966 26 164.8822 20 177.0458 21 187.0909 62 NAME: Callistephin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 431.098369 PRECURSORTYPE: [M-2H]- 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=HLFSDGLLUJUHTE-SNVBAGLBSA-N COLLISIONENERGY: FORMULA: C21H21O10 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040157; CAS 18466-51-8; KEGG C12137; KNAPSACK C00006630; PUBCHEM CID; Comment: PrecursorMz=431.098369, PrecursorType=[M-2H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 25 119.013 25 120.0207 25 147.0086 176 148.0155 71 167.0499 32 171.0447 29 180.0579 21 183.0443 24 195.0442 63 196.0517 41 199.04 38 211.0396 59 213.0547 41 223.0391 43 224.0469 69 225.0545 27 239.0341 89 240.0414 59 241.0489 71 267.0282 33 268.0369 603 269.0446 999 270.0485 79 431.0978 521 432.1011 59 NAME: Callistephin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 449.108933 PRECURSORTYPE: [M-2H+H2O]- 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=HLFSDGLLUJUHTE-SNVBAGLBSA-N COLLISIONENERGY: FORMULA: C21H21O10 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040158; CAS 18466-51-8; KEGG C12137; KNAPSACK C00006630; PUBCHEM CID; Comment: PrecursorMz=449.108933, PrecursorType=[M-2H+H2O]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 27 93.033 21 119.013 30 120.0208 22 147.0085 177 148.0158 82 167.0495 37 171.0441 28 183.0449 32 195.0455 68 196.053 36 197.0599 21 199.0393 36 211.0392 63 212.0468 20 213.0542 40 223.0401 44 224.0471 73 225.0523 27 239.0348 92 240.042 60 241.0492 69 267.0299 35 268.037 613 269.0445 999 270.0488 70 431.0978 536 432.1028 55 NAME: Callistephin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 431.098369 PRECURSORTYPE: [M-2H]- 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=XCGYUJZMCCFSRP-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C21H21O10 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040159; CAS 18466-51-8; KEGG C12137; KNAPSACK C00006630; PUBCHEM CID; Comment: PrecursorMz=431.098369, PrecursorType=[M-2H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 30 93.0854 42 147.0255 352 148.0105 116 148.9886 58 173.07 37 180.0581 34 195.0812 34 196.0155 64 197.1303 64 199.0545 93 201.0804 33 211.0657 43 212.0015 34 213.0769 64 223.0463 75 224.0804 158 225.0457 82 226.0758 49 226.9655 37 239.0534 102 240.0555 139 241.0496 232 241.8633 51 266.088 31 267.0363 119 268.0484 999 269.0506 647 269.9276 161 270.7969 46 412.8314 46 NAME: Callistephin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 449.108933 PRECURSORTYPE: [M-2H+H2O]- 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=XCGYUJZMCCFSRP-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C21H21O10 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040160; CAS 18466-51-8; KEGG C12137; KNAPSACK C00006630; PUBCHEM CID; Comment: PrecursorMz=449.108933, PrecursorType=[M-2H+H2O]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 50 92.0462 41 93.052 157 97.0543 32 107.0407 32 117.1146 43 120.0568 134 121.0482 128 123.0038 49 125.049 42 137.0604 257 138.005 60 139.067 44 147.0517 53 148.071 62 149.0601 999 149.9156 140 150.9223 49 159.0937 54 160.0359 42 163.0071 53 164.0285 245 165.0435 779 165.9564 205 167.0256 160 168.0028 50 168.984 32 171.1103 30 173.0949 53 177.0089 32 183.0053 42 192.039 421 193.0152 415 193.911 79 194.8885 31 197.0046 42 199.0589 53 201.0768 145 201.9413 40 202.9503 32 219.1162 53 224.108 32 225.1132 113 226.9492 35 241.0336 45 243.0986 41 268.0354 38 269.067 646 269.9722 137 270.8754 32 287.0907 36 NAME: Puerarin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 415.103454 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=XCGYUJZMCCFSRP-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C21H20O9 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040163; CAS 3681-99-0; KEGG C10524; KNAPSACK C00002567; PUBCHEM CID; Comment: PrecursorMz=415.103454, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 19 132.0213 21 133.0295 47 209.0601 21 221.0597 22 222.0676 46 223.0395 20 223.0756 46 224.0474 30 237.055 33 239.0703 20 253.0497 39 267.0657 874 268.0697 46 277.0496 97 295.0606 584 296.0643 29 307.062 24 415.1029 999 416.1081 62 NAME: Puerarin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 415.103454 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=XCGYUJZMCCFSRP-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C21H20O9 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040164; CAS 3681-99-0; KEGG C10524; KNAPSACK C00002567; PUBCHEM CID; Comment: PrecursorMz=415.103454, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 13 223.0858 25 224.0795 20 253.0676 34 264.9984 39 266.0473 36 267.0817 999 267.9887 157 268.8756 47 269.7618 21 277.0682 113 295.0747 192 296.0299 34 307.0728 28 NAME: Peltatoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 595.130454 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=XCGYUJZMCCFSRP-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C26H28O16 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040167; CAS 23284-18-6; PUBCHEM CID; Comment: PrecursorMz=595.130454, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 13 151.0034 39 178.9981 22 227.034 12 243.0294 39 254.0221 12 255.029 110 271.024 227 272.0296 22 300.0265 488 301.0341 250 302.039 13 595.1299 999 596.1342 80 NAME: Peltatoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 595.130454 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=FSVJFNAIGNNGKK-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C26H28O16 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040168; CAS 23284-18-6; PUBCHEM CID; Comment: PrecursorMz=595.130454, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 14 151.0658 32 179.0249 33 255.0751 23 271.0604 33 297.1495 25 298.1371 28 299.0587 41 300.0393 999 301.0289 686 301.9537 128 302.8823 52 303.7888 26 595.1357 183 596.2069 33 NAME: Hyperoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 463.088204 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=FSVJFNAIGNNGKK-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C21H20O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040173; CAS 482-36-0; KEGG C10073; KNAPSACK C00005372; PUBCHEM CID; Comment: PrecursorMz=463.088204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 18 107.0132 20 108.0213 22 151.0031 76 178.9982 36 199.0396 31 215.0346 21 227.0337 52 243.0293 138 244.0354 22 255.0293 243 256.0331 38 271.0242 562 272.0282 89 300.0267 895 301.0339 463 302.039 48 463.0876 999 464.0911 168 NAME: Hyperoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 927.183684 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(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=FSVJFNAIGNNGKK-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C21H20O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040174; CAS 482-36-0; KEGG C10073; KNAPSACK C00005372; PUBCHEM CID; Comment: PrecursorMz=927.183684, PrecursorType=[2M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 6 271.0231 14 300.0266 274 301.0347 169 463.0868 999 464.0874 18 927.1831 235 NAME: Hyperoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 463.088204 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=FSVJFNAIGNNGKK-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C21H20O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040175; CAS 482-36-0; KEGG C10073; KNAPSACK C00005372; PUBCHEM CID; Comment: PrecursorMz=463.088204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 17 151.0342 87 151.9305 20 179.0221 56 243.0421 54 254.0121 32 255.0454 209 255.9819 52 256.9733 21 271.0414 391 271.9841 104 272.9419 39 297.4384 25 299.0183 33 300.0415 999 301.0124 413 301.9381 97 302.8591 39 NAME: Hyperoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 927.183684 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(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=FSVJFNAIGNNGKK-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C21H20O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040176; CAS 482-36-0; KEGG C10073; KNAPSACK C00005372; PUBCHEM CID; Comment: PrecursorMz=927.183684, PrecursorType=[2M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 7 300.0317 37 301.0361 72 458.5041 23 463.0983 999 464.0499 141 464.942 45 465.8159 25 NAME: Hirsutrin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 463.088204 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=ZXJXZNDDNMQXFV-UHFFFAOYSA-M COLLISIONENERGY: FORMULA: C21H20O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040181; CAS 482-35-9 21637-25-2; KEGG C05623; PUBCHEM CID; Comment: PrecursorMz=463.088204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 21 108.0211 21 148.0154 21 151.0031 68 163.0033 23 178.9984 40 199.0394 30 215.0343 26 226.027 20 227.0341 53 243.0298 148 244.0325 26 254.022 23 255.0294 255 256.0326 41 271.0241 586 272.0283 99 300.0268 890 301.0338 531 302.0385 55 463.0876 999 464.0917 182 NAME: Hirsutrin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 927.183684 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: 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=ZXJXZNDDNMQXFV-UHFFFAOYSA-M COLLISIONENERGY: FORMULA: C21H20O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040182; CAS 482-35-9 21637-25-2; KEGG C05623; PUBCHEM CID; Comment: PrecursorMz=927.183684, PrecursorType=[2M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 7 271.0245 16 300.0265 258 301.0347 190 463.0873 999 463.8958 10 464.0888 23 927.1831 254 NAME: Hirsutrin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 463.088204 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=ZXJXZNDDNMQXFV-UHFFFAOYSA-M COLLISIONENERGY: 30 FORMULA: C21H20O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040183; CAS 482-35-9 21637-25-2; KEGG C05623; PUBCHEM CID; Comment: PrecursorMz=463.088204, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 17 151.0494 99 151.9679 21 179.0329 52 243.055 45 254.0434 32 255.0425 210 255.9785 53 271.0453 405 272.0024 113 272.9251 41 297.3372 29 298.9362 38 300.0397 999 301.0162 439 301.9424 103 302.8185 34 303.7666 23 NAME: Hirsutrin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 927.183684 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: 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=ZXJXZNDDNMQXFV-UHFFFAOYSA-M COLLISIONENERGY: 30 FORMULA: C21H20O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040184; CAS 482-35-9 21637-25-2; KEGG C05623; PUBCHEM CID; Comment: PrecursorMz=927.183684, PrecursorType=[2M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 6 300.0545 37 301.0421 75 463.0964 999 464.043 116 464.9267 47 465.7814 25 NAME: Quercetin 3-(6-O-acetyl-beta-glucoside); LC-ESI-QTOF; MS2; CE PRECURSORMZ: 505.098764 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=ZXJXZNDDNMQXFV-UHFFFAOYSA-M COLLISIONENERGY: FORMULA: C23H22O13 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040189; CAS 54542-51-7; KNAPSACK C00005955; PUBCHEM CID; Comment: PrecursorMz=505.098764, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 23 107.013 11 108.0215 13 148.0167 12 151.0032 53 163.0031 15 178.9977 26 199.0396 18 211.0395 12 215.0339 11 226.0265 17 227.0343 36 243.0294 110 254.0201 18 255.0291 202 271.024 473 272.0298 32 299.0187 12 300.0269 750 301.0343 308 302.0355 15 463.0892 21 505.0982 999 506.1018 62 NAME: Quercetin 3-(6-O-acetyl-beta-glucoside); LC-ESI-QTOF; MS2; CE PRECURSORMZ: 505.098764 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=MFZWMTSUNYWVBU-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C23H22O13 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040190; CAS 54542-51-7; KNAPSACK C00005955; PUBCHEM CID; Comment: PrecursorMz=505.098764, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 15 151.0361 59 179.0325 38 243.0332 30 254.0505 23 255.0475 124 255.9445 26 271.0415 252 271.9783 57 272.9527 26 297.8257 25 298.9233 33 300.0408 999 301.0128 354 301.924 74 302.856 33 NAME: Quercitrin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 447.093284 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=MFZWMTSUNYWVBU-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C21H20O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040194; CAS 522-12-3 117-39-5 6151-25-3; KEGG C01750; KNAPSACK C00005374; PUBCHEM CID; Comment: PrecursorMz=447.093284, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 22 107.0131 25 108.0209 23 121.0288 23 148.0157 22 151.0029 105 163.0025 28 178.9979 54 199.0392 32 211.0398 24 215.0341 24 227.034 53 243.0289 131 245.044 24 255.0292 237 256.0335 31 271.0242 500 272.029 67 300.0267 767 301.0339 642 302.0381 73 447.0927 999 448.0957 150 NAME: Quercitrin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 895.193844 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(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=MFZWMTSUNYWVBU-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C21H20O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040195; CAS 522-12-3 117-39-5 6151-25-3; KEGG C01750; KNAPSACK C00005374; PUBCHEM CID; Comment: PrecursorMz=895.193844, PrecursorType=[2M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 9 178.9977 10 255.0282 11 271.023 18 300.0262 269 301.034 280 447.0922 999 448.0953 42 895.1933 288 896.1943 12 NAME: Quercitrin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 447.093284 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=MFZWMTSUNYWVBU-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C21H20O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040196; CAS 522-12-3 117-39-5 6151-25-3; KEGG C01750; KNAPSACK C00005374; PUBCHEM CID; Comment: PrecursorMz=447.093284, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 29 121.0431 30 151.0356 208 151.9167 40 163.0358 45 179.0195 119 179.8787 20 211.0659 26 227.0651 31 229.0323 26 243.0585 78 243.9649 27 245.0346 35 247.3433 21 254.0251 43 255.0475 327 255.986 83 256.8956 29 271.0419 556 271.9753 149 272.956 72 273.8986 25 283.0338 48 297.3925 28 299.0858 42 300.0406 999 301.0238 590 301.961 145 302.8232 47 303.6892 24 NAME: Quercitrin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 895.193844 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(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=MFZWMTSUNYWVBU-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C21H20O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040197; CAS 522-12-3 117-39-5 6151-25-3; KEGG C01750; KNAPSACK C00005374; PUBCHEM CID; Comment: PrecursorMz=895.193844, PrecursorType=[2M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 7 300.0338 66 301.0363 130 302.0193 23 447.0999 999 448.0407 135 448.9214 49 449.7783 20 NAME: Daidzin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 415.103454 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=KTVRYSLCSNORPS-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C21H20O9 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040202; CAS 552-66-9; KEGG C10216; KNAPSACK C00002518; PUBCHEM CID; Comment: PrecursorMz=415.103454, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 14 91.0183 30 132.0211 80 135.0079 43 167.0504 24 195.0447 180 196.051 20 208.0524 40 223.0391 279 224.0466 75 251.0347 169 252.042 999 253.0497 335 415.1029 752 416.1048 51 NAME: Daidzin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 445.114018 PRECURSORTYPE: [M+HCOO-]- 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=KTVRYSLCSNORPS-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C21H20O9 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040203; CAS 552-66-9; KEGG C10216; KNAPSACK C00002518; PUBCHEM CID; Comment: PrecursorMz=445.114018, PrecursorType=[M+HCOO-]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 12 195.0448 28 208.0526 22 223.0389 68 224.0459 40 251.0349 43 252.0424 353 253.0499 999 254.0539 113 415.1029 416 416.1071 61 461.1084 162 462.1109 23 NAME: Daidzin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 831.214184 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(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=KTVRYSLCSNORPS-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C21H20O9 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040204; CAS 552-66-9; KEGG C10216; KNAPSACK C00002518; PUBCHEM CID; Comment: PrecursorMz=831.214184, PrecursorType=[2M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 6 252.0423 87 253.05 999 254.0531 30 415.1029 142 669.1609 167 831.2136 125 NAME: Daidzin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 415.103454 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=KTVRYSLCSNORPS-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C21H20O9 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040205; CAS 552-66-9; KEGG C10216; KNAPSACK C00002518; PUBCHEM CID; Comment: PrecursorMz=415.103454, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 13 132.0538 44 195.0736 38 208.1165 41 209.0986 21 223.0632 151 224.0282 87 224.9222 20 250.0234 31 251.054 140 252.0571 999 253.0063 301 253.9025 72 254.8013 28 NAME: Daidzin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 253.05063 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: 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=KTVRYSLCSNORPS-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C21H20O9 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040206; CAS 552-66-9; KEGG C10216; KNAPSACK C00002518; PUBCHEM CID; Comment: PrecursorMz=253.05063, PrecursorType=[M-H-C6H10O5]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 57 77.053 47 89.0702 102 90.1755 30 91.0519 788 91.9284 94 92.9627 60 104.0122 59 115.9591 35 117.0544 110 118.8483 35 127.0337 31 131.0682 38 132.0579 726 133.0519 772 133.8754 121 135.0351 393 135.868 59 141.1102 43 143.1143 37 152.085 41 154.0533 38 155.0558 58 160.0209 43 167.068 109 168.0514 75 169.081 185 169.8922 34 170.823 39 179.0358 64 180.0802 386 181.0141 116 182.0468 130 183.0282 106 183.9125 36 184.9803 37 189.9332 34 195.0587 447 196.0448 320 197.0821 174 198.0479 55 206.0547 37 207.0838 76 208.077 916 209.0157 323 209.9138 115 210.9216 82 211.7968 33 221.2186 34 222.0843 32 223.063 999 224.0493 673 224.9829 205 225.8784 84 251.063 95 252.0654 121 253.0708 507 253.8785 82 NAME: Caffeic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 179.034984 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=HCJXEOFLVIFFDG-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C9H8O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040210; CAS 331-39-5; KEGG C01481; PUBCHEM CID; Comment: PrecursorMz=179.034984, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 12 89.0394 15 107.0502 24 117.0335 11 134.037 141 135.0444 999 135.2203 22 135.3488 10 135.3757 12 135.4208 9 135.5416 12 135.6492 10 179.0344 358 NAME: Caffeic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 135.045154 PRECURSORTYPE: [M-H-CO2]- 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=HCJXEOFLVIFFDG-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C9H8O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040211; CAS 331-39-5; KEGG C01481; PUBCHEM CID; Comment: PrecursorMz=135.045154, PrecursorType=[M-H-CO2]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 10 89.0395 12 107.0502 24 117.0341 11 134.0367 134 135.0446 999 135.2218 21 135.3407 10 135.4022 16 135.4827 11 135.5212 10 NAME: Caffeic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 179.034984 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=HCJXEOFLVIFFDG-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C9H8O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040212; CAS 331-39-5; KEGG C01481; PUBCHEM CID; Comment: PrecursorMz=179.034984, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 13 89.07 213 91.0605 44 106.0953 70 107.0746 115 108.02 84 109.0343 60 117.0726 79 132.0468 49 133.0925 85 134.072 999 135.0622 959 135.9078 146 136.8337 44 NAME: Rosmarinic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 359.077244 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=HCJXEOFLVIFFDG-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C18H16O8 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040215; CAS 20283-92-5; KEGG C01850; KNAPSACK C00002770; PUBCHEM CID; Comment: PrecursorMz=359.077244, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 13 72.9933 103 123.045 116 132.0216 41 133.0291 275 134.0354 49 135.0448 247 161.024 999 161.2165 21 162.0276 60 179.035 179 197.0454 301 359.0767 349 360.0808 41 NAME: Rosmarinic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 719.161764 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(=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=HCJXEOFLVIFFDG-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C18H16O8 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040216; CAS 20283-92-5; KEGG C01850; KNAPSACK C00002770; PUBCHEM CID; Comment: PrecursorMz=719.161764, PrecursorType=[2M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 10 72.993 31 133.0284 27 135.0443 57 161.0239 800 162.0265 22 179.0345 131 197.0448 284 359.0765 999 360.0802 43 719.1612 234 NAME: Rosmarinic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 359.077244 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=ZQTJMIZZICSOBJ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C18H16O8 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040217; CAS 20283-92-5; KEGG C01850; KNAPSACK C00002770; PUBCHEM CID; Comment: PrecursorMz=359.077244, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 18 73.0355 209 73.8643 20 123.0739 240 123.9669 40 132.1002 40 133.0601 497 134.002 121 135.0709 552 135.962 91 136.8508 31 151.0892 21 160.049 42 161.054 999 161.9495 178 162.8231 43 179.0649 259 179.9677 46 197.073 50 NAME: Rosmarinic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 719.161764 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(=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=ZQTJMIZZICSOBJ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C18H16O8 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040218; CAS 20283-92-5; KEGG C01850; KNAPSACK C00002770; PUBCHEM CID; Comment: PrecursorMz=719.161764, PrecursorType=[2M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 10 135.0732 23 159.9673 35 161.0525 999 161.906 128 162.7874 35 179.0578 89 197.0721 386 197.9518 61 359.0853 354 360.0243 60 NAME: 3,4-Dimethoxycinnamic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 207.066284 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=ZQTJMIZZICSOBJ-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C11H12O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040225; CAS 2316-26-9; PUBCHEM CID; Comment: PrecursorMz=207.066284, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 13 103.055 640 105.0705 29 118.9934 43 131.0499 81 133.0654 83 148.0522 39 162.9821 72 163.0763 119 192.0432 29 206.973 44 207.0657 999 207.2843 23 208.0699 24 NAME: 4-Methoxycinnamic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 177.055714 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=ZQTJMIZZICSOBJ-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C10H10O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040233; CAS 830-09-1; PUBCHEM CID; Comment: PrecursorMz=177.055714, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 7 88.9985 22 103.0551 675 105.0702 39 131.051 42 133.0663 295 176.9785 28 177.0552 999 NAME: 4-Methoxycinnamic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 177.055714 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=ZQTJMIZZICSOBJ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C10H10O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040234; CAS 830-09-1; PUBCHEM CID; Comment: PrecursorMz=177.055714, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 16 53.1413 32 60.6276 38 65.0402 25 89.1182 25 91.9373 45 95.4066 25 104.6637 35 110.7138 29 111.6245 32 116.0094 35 117.0721 999 117.9591 152 118.831 55 121.7825 32 175.0823 22 188.8847 22 NAME: Cyanidin-3,5-di-O-glucoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 609.146109 PRECURSORTYPE: [M-2H]- 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=YYTOWTFIPGDNDQ-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C27H31O16 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040238; CAS 2611-67-8; KEGG C08639; PUBCHEM CID; Comment: PrecursorMz=609.146109, PrecursorType=[M-2H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 23 125.0236 120 147.0088 59 149.0235 27 163.0024 22 175.0413 20 199.038 27 211.0423 26 227.034 86 241.0506 35 255.0289 141 256.0369 31 257.0463 29 283.0242 476 284.0317 362 285.0398 737 286.0438 39 299.0575 21 309.0384 24 446.0849 238 447.0919 999 448.0941 43 609.1456 942 610.1562 62 NAME: Cyanidin-3,5-di-O-glucoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 627.156673 PRECURSORTYPE: [M-2H+H2O]- 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=YYTOWTFIPGDNDQ-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C27H31O16 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040239; CAS 2611-67-8; KEGG C08639; PUBCHEM CID; Comment: PrecursorMz=627.156673, PrecursorType=[M-2H+H2O]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 32 109.0292 60 125.024 63 137.0247 28 149.0243 88 164.0116 22 165.0193 105 166.0268 56 167.0348 127 175.0399 35 176.0114 20 190.9979 46 192.0061 52 193.0141 266 199.0401 44 217.051 42 223.0401 26 241.0507 94 243.0301 25 267.03 288 284.033 54 285.0406 345 303.0516 121 309.0401 20 329.0884 123 339.0718 40 355.0674 181 447.0936 185 465.1041 394 466.108 29 517.121 28 627.1561 999 628.1611 87 NAME: Cyanidin-3,5-di-O-glucoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 609.146109 PRECURSORTYPE: [M-2H]- 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=YYTOWTFIPGDNDQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C27H31O16 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040240; CAS 2611-67-8; KEGG C08639; PUBCHEM CID; Comment: PrecursorMz=609.146109, PrecursorType=[M-2H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 16 125.0664 123 241.0944 23 282.1672 21 283.0439 236 284.044 402 285.0487 999 285.9513 178 286.8636 65 287.7989 32 299.072 36 309.0575 27 321.0702 28 327.0637 22 446.0922 315 447.0912 253 448.0082 54 NAME: Cyanidin-3,5-di-O-glucoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 627.156673 PRECURSORTYPE: [M-2H+H2O]- 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=YYTOWTFIPGDNDQ-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C27H31O16 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040241; CAS 2611-67-8; KEGG C08639; PUBCHEM CID; Comment: PrecursorMz=627.156673, PrecursorType=[M-2H+H2O]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 40 109.0594 62 125.0676 115 149.0526 117 161.0469 38 165.0541 72 166.0034 44 167.0672 203 167.9388 34 177.0198 33 191.0601 51 192.001 78 193.0387 695 193.8999 103 194.7905 33 199.0582 44 217.0728 52 241.0714 230 241.9727 52 243.0061 55 259.071 39 267.0481 621 267.9599 111 268.855 36 283.0251 35 284.0511 160 285.0544 999 285.9684 170 286.8893 61 303.0665 415 303.9741 78 309.0463 49 329.1024 421 330.0061 73 339.081 103 354.0624 45 355.0789 309 356.0136 58 447.1039 161 448.0699 33 465.108 115 NAME: Ideain; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 447.093289 PRECURSORTYPE: [M-2H]- 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=YYTOWTFIPGDNDQ-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C21H21O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040244; CAS 27661-36-5; KEGG C08647; PUBCHEM CID; Comment: PrecursorMz=447.093289, PrecursorType=[M-2H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 18 125.0242 57 147.0084 92 148.0163 51 183.0448 46 199.0401 40 211.04 96 212.048 47 227.0349 82 239.035 71 240.0423 52 255.0302 157 256.0368 86 283.0249 91 284.0321 999 285.0392 345 286.0437 31 447.0927 712 448.0977 87 NAME: Ideain; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 465.103853 PRECURSORTYPE: [M-2H+H2O]- 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=FUTVQQSUNQOZSN-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C21H21O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040245; CAS 27661-36-5; KEGG C08647; PUBCHEM CID; Comment: PrecursorMz=465.103853, PrecursorType=[M-2H+H2O]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 32 101.0241 31 109.0297 57 121.0293 30 125.0244 195 137.0246 63 138.0319 136 148.0163 37 149.0242 282 164.0112 54 165.0191 60 166.0272 260 167.0346 95 174.032 38 175.0398 175 176.0123 51 192.0061 73 193.0141 30 198.0314 35 199.0399 187 201.0198 41 213.0552 31 217.0509 159 241.051 380 243.0303 83 285.0406 999 286.0441 73 303.051 36 329.088 359 339.0721 98 355.0669 73 465.1033 883 466.1077 81 NAME: Ideain; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 447.093289 PRECURSORTYPE: [M-2H]- 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=FUTVQQSUNQOZSN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C21H21O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040246; CAS 27661-36-5; KEGG C08647; PUBCHEM CID; Comment: PrecursorMz=447.093289, PrecursorType=[M-2H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 19 125.0585 48 147.045 107 148.0194 57 211.0533 42 212.0716 63 213.0372 30 227.031 41 228.0201 32 239.033 79 240.0601 94 241.0175 46 255.047 133 256.0452 134 257.0291 62 283.0487 174 284.0476 999 285.0115 350 285.9327 85 286.825 35 NAME: Ideain; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 465.103853 PRECURSORTYPE: [M-2H+H2O]- 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=FUTVQQSUNQOZSN-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C21H21O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040247; CAS 27661-36-5; KEGG C08647; PUBCHEM CID; Comment: PrecursorMz=465.103853, PrecursorType=[M-2H+H2O]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 68 59.0454 35 71.0523 67 89.0408 68 101.0661 100 109.045 83 113.0318 43 121.0761 45 123.1006 41 124.125 31 125.0621 509 125.9522 71 137.0406 72 138.0471 216 138.9896 48 148.0559 63 149.0562 765 149.9342 135 150.8915 52 155.0556 31 161.0734 65 162.8729 34 164.0606 142 165.0365 245 166.0561 999 167.017 401 167.91 90 168.9288 50 169.8801 35 171.062 54 173.1323 35 174.1005 56 175.0699 374 176.0199 233 177.0154 97 177.9738 35 179.0042 51 185.0433 40 191.0257 52 192.0335 254 192.9844 103 195.0049 33 197.0708 83 198.0037 108 199.0694 548 200.0024 106 201.0292 136 201.9611 39 209.0795 39 213.0605 117 213.9934 41 215.0639 88 216.0588 61 217.0717 526 217.9891 117 219.1014 60 223.072 47 226.0851 49 238.9987 34 240.011 57 241.0745 810 241.9994 250 243.0399 308 243.952 81 257.0619 82 285.0568 475 285.9933 105 329.1029 162 330.0237 39 NAME: Cyanidin-3-glucoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 447.093289 PRECURSORTYPE: [M-2H]- 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=FUTVQQSUNQOZSN-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C21H21O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040250; CAS 7084-24-4; KEGG C08604; PUBCHEM CID; Comment: PrecursorMz=447.093289, PrecursorType=[M-2H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 21 109.029 32 125.0243 71 147.0084 120 148.016 54 183.0452 55 187.0404 30 199.0404 44 211.0401 114 212.0478 55 227.0345 93 239.0347 84 240.0424 54 255.0299 168 256.037 103 257.0447 50 283.025 94 284.0326 999 285.04 704 286.0441 67 447.0927 812 448.0964 107 NAME: Cyanidin-3-glucoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 465.103853 PRECURSORTYPE: [M-2H+H2O]- 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=FUTVQQSUNQOZSN-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C21H21O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040251; CAS 7084-24-4; KEGG C08604; PUBCHEM CID; Comment: PrecursorMz=465.103853, PrecursorType=[M-2H+H2O]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 33 108.0214 30 109.0291 54 121.0295 34 125.0241 209 137.0241 78 138.0319 139 148.0164 36 149.024 217 161.0242 45 164.0117 57 165.0191 82 166.0269 255 167.0348 155 174.0317 43 175.0398 193 176.0117 58 192.0061 56 193.0139 55 198.0326 42 199.0398 207 201.0197 49 213.0558 40 217.0508 161 241.0508 422 243.03 85 285.0404 999 286.0445 74 303.0512 66 329.088 372 339.0731 92 355.0672 70 465.1033 910 466.1072 96 NAME: Cyanidin-3-glucoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 447.093289 PRECURSORTYPE: [M-2H]- 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=QERYCTSHXKAMIS-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C21H21O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040252; CAS 7084-24-4; KEGG C08604; PUBCHEM CID; Comment: PrecursorMz=447.093289, PrecursorType=[M-2H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 27 109.0474 33 125.0605 61 147.0493 156 148.0087 65 148.9823 34 175.0518 34 200.0548 30 211.0608 47 212.0501 73 213.0322 45 217.065 34 227.0646 42 228.0465 35 239.044 88 240.041 108 241.0151 69 241.9939 31 243.0357 32 255.0551 137 256.0447 147 257.0365 106 281.8434 32 283.0478 183 284.0462 999 285.0213 485 285.9505 120 286.8463 41 NAME: Cyanidin-3-glucoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 465.103853 PRECURSORTYPE: [M-2H+H2O]- 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=QERYCTSHXKAMIS-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C21H21O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040253; CAS 7084-24-4; KEGG C08604; PUBCHEM CID; Comment: PrecursorMz=465.103853, PrecursorType=[M-2H+H2O]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 79 71.0257 56 81.0759 31 89.0464 55 101.0599 78 108.0822 36 109.0787 89 113.0987 42 121.064 39 123.0206 51 124.02 31 125.0618 541 125.9135 75 126.8857 30 135.9927 36 137.0809 92 138.0487 233 138.9259 51 145.1229 30 146.9734 31 148.083 63 149.0546 638 149.9443 120 151.0536 53 161.0462 92 164.0556 139 165.0456 321 166.0466 999 167.0327 619 167.8925 104 168.8932 63 169.8742 38 171.0267 52 172.9254 38 173.9747 56 175.0711 392 176.0331 272 177.0045 97 177.9419 37 178.9977 44 185.0524 46 187.0369 31 189.081 38 191.0674 43 192.0153 190 193.0049 157 193.8737 32 194.7682 32 197.0753 80 198.0376 125 199.0727 602 200.0131 151 201.0293 163 201.9467 45 202.9089 30 209.0897 37 210.9637 31 211.9205 31 213.0756 128 214.0372 42 215.0321 79 216.0333 70 217.0687 566 217.9711 124 218.9535 52 223.0376 54 226.0452 54 238.9897 35 240.0119 64 241.0715 838 242.0126 249 243.0264 297 243.9312 73 244.893 31 257.0613 74 285.0582 465 285.9874 104 286.8959 33 329.0988 190 330.0419 49 NAME: Malvidin-3-O-beta-D-galactoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 491.119499 PRECURSORTYPE: [M-2H]- 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=QERYCTSHXKAMIS-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C23H25O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040256; CAS 30113-37-2; PUBCHEM CID; Comment: PrecursorMz=491.119499, PrecursorType=[M-2H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 27 186.0316 46 198.0319 42 214.0266 204 215.033 38 226.0269 123 227.0326 45 242.0213 151 243.0281 79 253.0138 56 254.0217 136 255.029 54 270.0166 175 271.0243 110 281.0083 44 282.0172 52 285.0403 73 298.0112 77 299.0186 147 313.0347 566 314.0419 202 328.0587 831 329.0658 609 330.0717 61 331.0812 39 343.0812 33 491.1189 999 492.1226 104 NAME: Malvidin-3-O-beta-D-galactoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 509.130063 PRECURSORTYPE: [M-2H+H2O]- 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=QERYCTSHXKAMIS-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C23H25O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040257; CAS 30113-37-2; PUBCHEM CID; Comment: PrecursorMz=509.130063, PrecursorType=[M-2H+H2O]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 24 121.029 38 137.024 139 138.0317 63 149.024 349 152.0479 43 164.0117 62 165.0185 137 166.0267 37 192.0058 101 193.0138 66 199.0398 32 227.0346 46 243.0298 43 261.0766 33 271.0253 62 299.0195 255 314.043 250 329.0678 724 330.0713 30 346.0696 82 347.0764 88 355.0675 180 509.1295 999 510.1332 48 NAME: Malvidin-3-O-beta-D-galactoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 491.119499 PRECURSORTYPE: [M-2H]- 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=YNVOMSDITJMNET-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C23H25O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040258; CAS 30113-37-2; PUBCHEM CID; Comment: PrecursorMz=491.119499, PrecursorType=[M-2H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 26 214.0792 42 242.0836 46 254.0123 76 255.0426 58 257.0092 40 269.0515 35 270.0326 104 271.013 68 281.011 39 282.0485 38 285.0591 68 286.0309 33 287.0496 32 298.0499 74 299.0264 193 299.9557 48 300.9221 34 311.3752 32 313.0529 999 314.0288 473 314.9658 121 315.8457 45 328.0753 603 329.0466 351 329.9218 72 330.8635 31 NAME: Malvidin-3-O-beta-D-galactoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 509.130063 PRECURSORTYPE: [M-2H+H2O]- 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=YNVOMSDITJMNET-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C23H25O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR040259; CAS 30113-37-2; PUBCHEM CID; Comment: PrecursorMz=509.130063, PrecursorType=[M-2H+H2O]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 43 121.0396 37 125.0551 64 137.0517 201 138.0224 93 148.0807 36 149.0529 724 149.8871 111 150.8217 37 152.0964 88 153.0776 83 164.0498 113 165.0448 366 166.02 133 167.0428 82 180.0652 95 192.03 322 193.0172 189 193.9611 37 205.0359 36 220.0264 34 246.0692 35 254.9815 32 260.0527 32 261.0716 104 262.8081 30 269.9762 30 271.0186 44 288.0366 34 299.041 528 299.9529 93 300.9111 37 301.9432 30 303.0633 37 313.0278 59 314.0568 999 314.9634 180 315.8851 63 328.0616 49 329.0828 652 329.9904 127 330.9395 42 346.0862 70 347.0623 54 NAME: Coniferyl aldehyde; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 177.05519 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=YNVOMSDITJMNET-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C10H10O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100480; CAS 458-36-6; CHEMSPIDER 4444167; KAPPAVIEW KPC00396; KEGG C02666; KNAPSACK C00002728; PUBCHEM CID; Comment: PrecursorMz=177.05519, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 134.0375 60 162.0311 999 177.0552 287 NAME: Citric acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 191.0192 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)(CC(O)=O)C(O)=O INCHI: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) INCHIKEY: InChIKey=YNVOMSDITJMNET-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C6H8O7 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100481; CAS 77-92-9; CHEMSPIDER 305; KAPPAVIEW KPC00389; KEGG C00158; KNAPSACK C00007619; PUBCHEM CID; Comment: PrecursorMz=191.0192, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 14 85.0298 300 86.1162 42 87.0081 402 102.948 117 111.0082 999 129.0196 71 145.8915 143 146.8976 524 146.935 67 146.9581 42 162.892 567 173.0049 67 190.8935 73 191.0192 304 NAME: trans-4-Hydroxy-3-methoxycinnamate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 193.05011 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=JLNGEXDJAQASHD-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C10H10O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100482; CAS 1135-24-6; CHEMSPIDER 393368; KAPPAVIEW KPC00522; KEGG C01494; KNAPSACK C00002743; PUBCHEM CID; Comment: PrecursorMz=193.05011, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 134.0369 999 149.061 121 178.0264 269 193.0501 338 NAME: L-Iditol; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 181.07123 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)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+/m0/s1 INCHIKEY: InChIKey=JLNGEXDJAQASHD-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C6H14O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100483; CAS 488-45-9; KAPPAVIEW KPC00705; KEGG C01507; PUBCHEM CID; Comment: PrecursorMz=181.07123, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 6 59.0149 124 71.015 353 73.0309 167 89.0242 131 101.0249 263 181.0712 999 NAME: Isopentenyladenosine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 334.15155 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=JLNGEXDJAQASHD-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C15H21N5O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100484; CAS 7724-76-7; CHEMSPIDER 22815; KEGG C16427; KNAPSACK C00007324; PUBCHEM CID; Comment: PrecursorMz=334.15155, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 6 107.0363 92 133.0392 314 134.047 999 202.1096 939 266.0897 161 334.1516 175 NAME: (-)-Shikimic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 173.04502 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)=CC([H])(O)C([H])(O)C([H])(O)1 INCHI: InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1 INCHIKEY: InChIKey=JLNGEXDJAQASHD-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C7H10O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100485; CAS 138-59-0; CHEMSPIDER 8412; KAPPAVIEW KPC00972; KEGG C00493; KNAPSACK C00001203; PUBCHEM CID; Comment: PrecursorMz=173.04502, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 8 73.0301 287 83.05 152 93.0348 999 99.045 126 111.0439 326 137.0236 256 155.0348 161 173.045 364 NAME: (+-)-Baclofen; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 212.04785 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=JLNGEXDJAQASHD-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C10H12ClNO2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100486; CAS 1134-47-0; CHEMSPIDER 2197; KEGG D00241; PUBCHEM CID; Comment: PrecursorMz=212.04785, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 8 103.0551 88 139.032 780 151.0319 366 183.022 96 195.0203 56 195.817 80 197.8098 103 212.0479 999 NAME: 16-Hydroxyhexadecanoic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 271.22733 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QTOF INSTRUMENT: UPLC Q-Tof Premier, Waters Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN. License: CC BY-SA SMILES: OCCCCCCCCCCCCCCCC(O)=O INCHI: InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19) INCHIKEY: InChIKey=ZFIIUAIWXACNKN-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C16H32O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100487; CAS 506-13-8; CHEMSPIDER 10034; LIPIDBANK DFA0317; LIPIDMAPS LMFA01050051; PUBCHEM CID; Comment: PrecursorMz=271.22733, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 84.9378 88 128.93 72 271.2273 999 NAME: 1-Aminocyclopropane-1-carboxylic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 100.03988 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=ZFIIUAIWXACNKN-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C4H7NO2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100488; CAS 22059-21-8; CHEMSPIDER 520; KAPPAVIEW KPC00070; KEGG C01234; KNAPSACK C00007566; PUBCHEM CID; Comment: PrecursorMz=100.03988, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 2 99.9251 131 100.0399 999 NAME: 4-Methylumbelliferone; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 175.03954 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=ZFIIUAIWXACNKN-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C10H8O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100489; CAS 90-33-5; CHEMSPIDER 4444190; KAPPAVIEW KPC00200; KEGG C03081; PUBCHEM CID; Comment: PrecursorMz=175.03954, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 7 105.0361 53 119.0518 117 131.0519 134 133.0311 179 147.0471 113 175.0395 999 175.3709 92 NAME: 6-(gamma,gamma-Dimethylallylamino)purine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 202.10929 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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(=N2)C(N=1)C(N=C2)=NC1 INCHI: InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6,8H,4H2,1-2H3,(H,11,12,13,14,15) INCHIKEY: InChIKey=ZFIIUAIWXACNKN-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C10H13N5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100490; CAS 2365-40-4; CHEMSPIDER 83222; KAPPAVIEW KPC00636; KEGG C04083; KNAPSACK C00000094; PUBCHEM CID; Comment: PrecursorMz=202.10929, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 10 106.0283 67 107.0365 104 117.02 76 132.0315 248 133.0388 762 134.0466 999 164.8366 762 166.8334 256 201.8021 401 202.1093 829 NAME: Adenine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 134.04669 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=ZFIIUAIWXACNKN-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C5H5N5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100491; CAS 73-24-5; CHEMSPIDER 185; KAPPAVIEW KPC00280; KEGG C00147; KNAPSACK C00001490; PUBCHEM CID; Comment: PrecursorMz=134.04669, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 92.0255 67 107.0359 268 134.0467 999 NAME: Adenine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 134.04669 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=WLRVSRJKZYZCJY-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C5H5N5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100492; CAS 73-24-5; CHEMSPIDER 185; KAPPAVIEW KPC00280; KEGG C00147; KNAPSACK C00001490; PUBCHEM CID; Comment: PrecursorMz=134.04669, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 8 64.0102 69 65.0154 377 68.027 83 90.0129 89 92.0258 747 106.0312 64 107.0373 999 134.0467 783 NAME: Adenosine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 266.08895 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=WLRVSRJKZYZCJY-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C10H13N5O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100493; CAS 58-61-7; CHEMSPIDER 54923; KAPPAVIEW KPC00281; KEGG C00212; KNAPSACK C00007444; PUBCHEM CID; Comment: PrecursorMz=266.08895, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 107.0358 128 134.0467 999 266.089 159 NAME: Anthranilic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 136.03988 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=WLRVSRJKZYZCJY-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C7H7NO2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100494; CAS 118-92-3; CHEMSPIDER 222; KAPPAVIEW KPC00321; KEGG C00108; KNAPSACK C00007382; PUBCHEM CID; Comment: PrecursorMz=136.03988, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 2 92.0509 999 136.0399 339 NAME: L-Histidine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 154.06167 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=WLRVSRJKZYZCJY-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C6H9N3O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100495; CAS 71-00-1; CHEMSPIDER 6038; KAPPAVIEW KPC00702; KEGG C00135; KNAPSACK C00001363; PUBCHEM CID; Comment: PrecursorMz=154.06167, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 9 72.0108 52 80.0388 81 81.0462 78 93.0461 447 108.0567 49 110.0719 122 136.051 87 137.0352 310 154.0617 999 NAME: L-Leucine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 130.08682 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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@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=WLRVSRJKZYZCJY-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C6H13NO2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100496; CAS 61-90-5; CHEMSPIDER 5880; KAPPAVIEW KPC00715; KEGG C00123; KNAPSACK C00001377; PUBCHEM CID; Comment: PrecursorMz=130.08682, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 2 84.083 11 130.0868 999 NAME: L-(-)-Phenylalanine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 164.07117 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=BLUAFEHZUWYNDE-NNWCWBAJSA-N COLLISIONENERGY: FORMULA: C9H11NO2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100497; CAS 63-91-2; CHEMSPIDER 5910; KAPPAVIEW KPC00729; KEGG C00079; KNAPSACK C00001386; PUBCHEM CID; Comment: PrecursorMz=164.07117, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 5 72.0099 252 91.0555 53 103.0554 400 147.0448 999 164.0712 916 NAME: L-Tryptophan; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 203.08207 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=BLUAFEHZUWYNDE-NNWCWBAJSA-N COLLISIONENERGY: FORMULA: C11H12N2O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100498; CAS 73-22-3; CHEMSPIDER 6066; KAPPAVIEW KPC00738; KEGG C00078; KNAPSACK C00001396; PUBCHEM CID; Comment: PrecursorMz=203.08207, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 5 74.0255 412 116.0504 947 142.0658 281 159.0926 209 203.0821 999 NAME: L-Tyrosine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 180.06609 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=BLUAFEHZUWYNDE-NNWCWBAJSA-N COLLISIONENERGY: FORMULA: C9H11NO3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100499; CAS 60-18-4; CHEMSPIDER 5833; KAPPAVIEW KPC00740; KEGG C00082; KNAPSACK C00001397; PUBCHEM CID; Comment: PrecursorMz=180.06609, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 5 72.0099 131 93.035 136 119.05 380 163.0399 479 180.0661 999 NAME: Sucrose; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 341.10841 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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@](CO)(O2)[C@@H](O)[C@H](O)[C@@H](CO)2 INCHI: InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 INCHIKEY: InChIKey=BLUAFEHZUWYNDE-NNWCWBAJSA-N COLLISIONENERGY: FORMULA: C12H22O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100500; CAS 57-50-1; CHEMSPIDER 5768; KAPPAVIEW KPC00997; KEGG C00089; KNAPSACK C00001151; PUBCHEM CID; Comment: PrecursorMz=341.10841, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 12 59.0153 418 71.0149 800 85.0298 99 89.0247 687 101.0245 569 113.0244 335 119.035 231 131.0348 65 143.0344 96 161.0453 135 179.0558 490 341.1084 999 NAME: Uracil; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 111.01948 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=BLUAFEHZUWYNDE-NNWCWBAJSA-N COLLISIONENERGY: FORMULA: C4H4N2O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100501; CAS 66-22-8; CHEMSPIDER 1141; KAPPAVIEW KPC01082; KEGG C00106; KNAPSACK C00001513; PUBCHEM CID; Comment: PrecursorMz=111.01948, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 1 111.0195 999 NAME: 4-Methylumbelliferone; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 175.03954 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=PJQLSMYMOKWUJG-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C10H8O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100502; CAS 90-33-5; CHEMSPIDER 4444190; KAPPAVIEW KPC00200; KEGG C03081; PUBCHEM CID; Comment: PrecursorMz=175.03954, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 5 119.0518 118 131.052 128 133.0312 180 147.0468 110 175.0395 999 NAME: 4-Methylumbelliferone; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 175.03954 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=PJQLSMYMOKWUJG-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C10H8O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100503; CAS 90-33-5; CHEMSPIDER 4444190; KAPPAVIEW KPC00200; KEGG C03081; PUBCHEM CID; Comment: PrecursorMz=175.03954, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 11 65.0044 197 77.0404 359 89.0401 505 91.0192 115 93.0346 174 105.0348 339 119.05 999 131.0497 147 133.0287 476 147.0445 236 175.0395 169 NAME: D-(+)-Galacturonic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 193.03485 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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(O)1 INCHI: InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6?/m0/s1 INCHIKEY: InChIKey=PJQLSMYMOKWUJG-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C6H10O7 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100504; CAS 685-73-4; CHEMSPIDER 388354; KEGG C00333; KNAPSACK C00001120; PUBCHEM CID; Comment: PrecursorMz=193.03485, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 13 59.0154 396 71.0147 947 72.9936 999 73.0306 266 85.0297 663 89.0245 329 95.0132 111 101.0242 344 103.0036 275 113.0243 911 131.0351 246 133.0132 145 193.0349 588 NAME: Nicotinic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 122.02423 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=PJQLSMYMOKWUJG-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C6H5NO2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100505; CAS 59-67-6; CHEMSPIDER 913; KAPPAVIEW KPC00823; KEGG C00253; KNAPSACK C00000208; PUBCHEM CID; Comment: PrecursorMz=122.02423, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 2 78.0353 999 122.0242 376 NAME: 2-Hydroxyisobutyric acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 103.03954 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=PJQLSMYMOKWUJG-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C4H8O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100506; CAS 594-61-6; CHEMSPIDER 11181; PUBCHEM CID; Comment: PrecursorMz=103.03954, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 7 57.0356 75 85.0273 11 103.0395 999 103.2074 10 103.293 11 103.7494 12 103.8393 11 NAME: 2-Hydroxyisobutyric acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 103.03954 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=IAKHMKGGTNLKSZ-INIZCTEOSA-N COLLISIONENERGY: 30 FORMULA: C4H8O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100507; CAS 594-61-6; CHEMSPIDER 11181; PUBCHEM CID; Comment: PrecursorMz=103.03954, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 1 103.0395 999 NAME: Indole-3-carboxyaldehyde; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 144.04496 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=IAKHMKGGTNLKSZ-INIZCTEOSA-N COLLISIONENERGY: FORMULA: C9H7NO RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100508; CAS 487-89-8; CHEMSPIDER 9838; KAPPAVIEW KPC00619; KEGG C08493; KNAPSACK C00000112; PUBCHEM CID; Comment: PrecursorMz=144.04496, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 5 115.0437 38 116.0507 25 126.0357 25 144.045 999 144.3465 45 NAME: Indole-3-carboxyaldehyde; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 144.04496 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=IAKHMKGGTNLKSZ-INIZCTEOSA-N COLLISIONENERGY: 30 FORMULA: C9H7NO RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100509; CAS 487-89-8; CHEMSPIDER 9838; KAPPAVIEW KPC00619; KEGG C08493; KNAPSACK C00000112; PUBCHEM CID; Comment: PrecursorMz=144.04496, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 8 65.9998 75 114.0349 151 115.042 935 116.0507 218 117.0346 53 126.0354 293 142.0314 93 144.045 999 NAME: Mesaconic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 129.01881 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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(O)=O INCHI: InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+ INCHIKEY: InChIKey=IAKHMKGGTNLKSZ-INIZCTEOSA-N COLLISIONENERGY: FORMULA: C5H6O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100510; CAS 498-24-8; CHEMSPIDER 10289044; KEGG C01732; PUBCHEM CID; Comment: PrecursorMz=129.01881, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 2 85.0291 999 129.0188 161 NAME: Pentachlorophenol; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 262.8392 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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(Cl)1)c(Cl)c(Cl)c(Cl)c(Cl)1 INCHI: InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H INCHIKEY: InChIKey=IAKHMKGGTNLKSZ-INIZCTEOSA-N COLLISIONENERGY: FORMULA: C6HCl5O RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100511; CAS 87-86-5; CHEMSPIDER 967; KAPPAVIEW KPC00874; KEGG C02575; KNAPSACK C00007496; PUBCHEM CID; Comment: PrecursorMz=262.8392, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 1 262.8392 999 NAME: Pyridoxamine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 167.08207 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=VJJPUSNTGOMMGY-MRVIYFEKSA-N COLLISIONENERGY: FORMULA: C8H12N2O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100512; CAS 85-87-0; CHEMSPIDER 1023; KEGG C00534; KNAPSACK C00007504; PUBCHEM CID; Comment: PrecursorMz=167.08207, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 12 107.0363 70 108.0441 283 121.0527 344 122.0598 329 135.0582 84 137.0712 239 138.056 127 147.0544 110 150.0559 182 151.0086 62 166.8352 244 167.0821 999 NAME: trans-Cinnamic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 147.04463 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=VJJPUSNTGOMMGY-MRVIYFEKSA-N COLLISIONENERGY: FORMULA: C9H8O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100513; CAS 140-10-3; CHEMSPIDER 392447; KAPPAVIEW KPC01028; KEGG C00423; KNAPSACK C00000170; PUBCHEM CID; Comment: PrecursorMz=147.04463, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 5 102.9346 186 103.0548 999 145.888 108 146.8973 566 147.0446 630 NAME: ADP; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 426.02162 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)OP(O)(O)=O)1 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)/t4-,6-,7-,10-/m1/s1 INCHIKEY: InChIKey=VJJPUSNTGOMMGY-MRVIYFEKSA-N COLLISIONENERGY: FORMULA: C10H15N5O10P2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100514; CAS 58-64-0; CHEMSPIDER 5800; KEGG C00008; KNAPSACK C00019353; PUBCHEM CID; Comment: PrecursorMz=426.02162, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 78.9597 999 134.0468 667 158.9248 759 426.0216 954 NAME: AMP; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 346.05528 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=VJJPUSNTGOMMGY-MRVIYFEKSA-N COLLISIONENERGY: FORMULA: C10H14N5O7P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100515; CAS 61-19-8; CHEMSPIDER 5858; KEGG C00020; KNAPSACK C00019347; PUBCHEM CID; Comment: PrecursorMz=346.05528, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 78.9598 999 96.9698 379 134.047 298 346.0553 667 NAME: D-Glucosamine-6-phosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 258.0379 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=VJJPUSNTGOMMGY-MRVIYFEKSA-N COLLISIONENERGY: FORMULA: C6H14NO8P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100516; CAS 3616-42-0; CHEMSPIDER 388356; KEGG C00352; KNAPSACK C00019580; PUBCHEM CID; Comment: PrecursorMz=258.0379, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 78.9596 689 96.9694 999 199.0013 114 258.0379 246 NAME: Harmaline; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 213.10281 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=UREBDLICKHMUKA-CXSFZGCWSA-N COLLISIONENERGY: FORMULA: C13H14N2O RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100517; CAS 304-21-2; CHEMSPIDER 4444444; KEGG C06536; KNAPSACK C00001735; PUBCHEM CID; Comment: PrecursorMz=213.10281, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 6 170.0597 67 182.0478 53 196.063 45 197.0711 686 198.0789 999 213.1028 356 NAME: L-Carnosine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 225.09879 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=UREBDLICKHMUKA-CXSFZGCWSA-N COLLISIONENERGY: FORMULA: C9H14N4O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100518; CAS 305-84-0; CHEMSPIDER 388363; KEGG C00386; PUBCHEM CID; Comment: PrecursorMz=225.09879, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 7 81.0466 144 93.0458 111 110.0725 999 154.0623 792 163.1012 110 225.0196 177 225.0988 722 NAME: Leupeptin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 425.28764 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=UREBDLICKHMUKA-CXSFZGCWSA-N COLLISIONENERGY: FORMULA: C20H38N6O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100519; CAS 55123-66-5; CHEMSPIDER 388620; KEGG C01591; PUBCHEM CID; Comment: PrecursorMz=425.28764, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 5 129.1033 118 228.1725 135 341.2566 134 383.2702 289 425.2876 999 NAME: Ciliatine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 124.01638 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=UREBDLICKHMUKA-CXSFZGCWSA-N COLLISIONENERGY: FORMULA: C2H8NO3P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100520; CAS 2041-14-7; CHEMSPIDER 332; KEGG C03557; PUBCHEM CID; Comment: PrecursorMz=124.01638, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 78.9595 777 79.9672 55 106.9891 82 124.0164 999 NAME: 2'-Deoxyadenosine 5'-monophosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 330.06037 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=UREBDLICKHMUKA-CXSFZGCWSA-N COLLISIONENERGY: FORMULA: C10H14N5O6P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100521; CAS 653-63-4; CHEMSPIDER 12079; KEGG C00360; PUBCHEM CID; Comment: PrecursorMz=330.06037, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 6 78.9595 999 96.9692 291 134.0469 769 176.9959 155 195.0064 352 330.0604 687 NAME: 2'-Deoxycytidine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 226.0828 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=YZQNFFLGIYEXMM-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C9H13N3O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100522; CAS 951-77-9; CHEMSPIDER 13117; KAPPAVIEW KPC00442; KEGG C00881; PUBCHEM CID; Comment: PrecursorMz=226.0828, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 6 66.0362 155 93.0472 999 135.0583 152 209.9796 120 226.0144 142 226.0828 240 NAME: 2'-Deoxycytidine 5'-diphosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 386.01547 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=YZQNFFLGIYEXMM-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C9H15N3O10P2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100523; CAS 800-73-7; CHEMSPIDER 132961; KEGG C00705; PUBCHEM CID; Comment: PrecursorMz=386.01547, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 8 78.9597 999 96.9693 73 158.9249 546 162.8948 44 256.9616 111 274.9731 76 368.003 135 386.0155 837 NAME: 2'-Deoxyinosine 5'-monophosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 331.04438 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=YZQNFFLGIYEXMM-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C10H13N4O7P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100524; CAS 3393-18-8; CHEMSPIDER 82650; KEGG C06196; PUBCHEM CID; Comment: PrecursorMz=331.04438, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 7 78.9597 999 92.0257 295 96.9697 321 135.0308 949 176.9956 164 195.0058 477 331.0444 674 NAME: 2-Deoxyribose 5-phosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 213.01644 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)O[C@H](COP(O)(O)=O)[C@@H](O)1 INCHI: InChI=1S/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5?/m0/s1 INCHIKEY: InChIKey=YZQNFFLGIYEXMM-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C5H11O7P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100525; CAS 102916-66-5; CHEMSPIDER 388421; KEGG C00673; PUBCHEM CID; Comment: PrecursorMz=213.01644, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 78.9596 587 96.9694 999 213.0164 165 NAME: 2'-Deoxyuridine 5'-monophosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 307.03315 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)NC(=O)N(C2)[C@@H](C1)O[C@H](COP(O)(O)=O)[C@@H](O)1 INCHI: InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 INCHIKEY: InChIKey=YZQNFFLGIYEXMM-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C9H13N2O8P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100526; CAS 964-26-1; CHEMSPIDER 58574; KEGG C00365; KNAPSACK C00019282; PUBCHEM CID; Comment: PrecursorMz=307.03315, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 6 78.9598 999 96.9696 326 111.0199 628 176.9954 159 195.0059 525 307.0331 563 NAME: Sinapic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 223.06067 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=AUZMDLDJTGPIEA-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C11H12O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100527; CAS 530-59-6; CHEMSPIDER 553361; KAPPAVIEW KPC00975; KEGG C00482; KNAPSACK C00002776; PUBCHEM CID; Comment: PrecursorMz=223.06067, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 13 75.0022 223 93.048 520 121.0467 665 135.0633 97 149.0435 985 163.0625 134 164.0708 807 165.0419 124 179.0961 124 193.0406 522 208.0669 642 223.0607 999 223.0901 664 NAME: 3'-Dephosphocoenzyme A; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 686.14107 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=AUZMDLDJTGPIEA-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C21H35N7O13P2S RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100528; CAS 3633-59-8; CHEMSPIDER 388463; KEGG C00882; KNAPSACK C00007257; PUBCHEM CID; Comment: PrecursorMz=686.14107, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 78.9601 343 339.0802 236 419.0465 124 686.1411 999 NAME: 3'-Dephosphocoenzyme A; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 686.14107 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=AUZMDLDJTGPIEA-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C21H35N7O13P2S RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100529; CAS 3633-59-8; CHEMSPIDER 388463; KEGG C00882; KNAPSACK C00007257; PUBCHEM CID; Comment: PrecursorMz=686.14107, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 9 78.9599 643 96.9698 151 272.9574 241 339.0795 999 346.0568 551 357.0902 307 408.0121 595 419.0459 725 686.1411 506 NAME: 3-Hydroxy-DL-kynurenine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 223.0719 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=AUZMDLDJTGPIEA-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C10H12N2O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100530; CAS 2147-61-7; CHEMSPIDER 87; KEGG C02794; KNAPSACK C00007443; PUBCHEM CID; Comment: PrecursorMz=223.0719, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 13 108.0652 143 134.0891 240 144.073 242 147.0609 741 160.0722 343 160.8744 232 162.0872 999 162.8725 317 164.8728 190 188.0709 247 197.8502 156 206.0879 635 223.0719 200 NAME: 3',5'-Cyclic AMP; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 328.04472 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=AUZMDLDJTGPIEA-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C10H12N5O6P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100531; CAS 60-92-4; CHEMSPIDER 5851; KAPPAVIEW KPC00415; KEGG C00575; KNAPSACK C00001497; PUBCHEM CID; Comment: PrecursorMz=328.04472, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 78.9723 264 107.0534 99 134.0678 999 328.0948 538 NAME: Adenosine 5'-diphospho-glucose; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 588.07444 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=XDRYMKDFEDOLFX-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C16H25N5O15P2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100532; CAS 2140-58-1; CHEMSPIDER 15642; KEGG C00498; PUBCHEM CID; Comment: PrecursorMz=588.07444, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 10 78.9601 723 96.9703 290 134.0475 137 158.926 152 241.013 412 272.9593 66 320.9791 54 346.0571 876 408.0136 99 588.0745 999 NAME: Caffeic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 179.03446 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=XDRYMKDFEDOLFX-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C9H8O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100533; CAS 501-16-6; CHEMSPIDER 600426; KEGG C01197; KNAPSACK C00000615; PUBCHEM CID; Comment: PrecursorMz=179.03446, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 134.0369 151 135.0447 999 179.0345 317 NAME: Creatine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 130.06167 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=XDRYMKDFEDOLFX-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C4H9N3O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100534; CAS 57-00-1; CHEMSPIDER 566; KEGG C00300; PUBCHEM CID; Comment: PrecursorMz=130.06167, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 2 88.0423 999 130.0617 51 NAME: L(+)-Cystathionine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 221.05962 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=XDRYMKDFEDOLFX-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C7H14N2O4S RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100535; CAS 535-34-2; CHEMSPIDER 811; KAPPAVIEW KPC00418; KEGG C00542; KNAPSACK C00007498; PUBCHEM CID; Comment: PrecursorMz=221.05962, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 120.0122 685 134.0275 999 220.8603 120 221.0596 731 NAME: Cytidine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 242.07772 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=XDRYMKDFEDOLFX-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C9H13N3O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100536; CAS 65-46-3; CHEMSPIDER 5940; KAPPAVIEW KPC00419; KEGG C00475; PUBCHEM CID; Comment: PrecursorMz=242.07772, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 5 81.0464 220 109.0402 999 110.0367 92 152.045 102 242.0777 411 NAME: Cytidine-3',5'-cyclicmonophosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 304.03349 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=JFZSDNLQDTYVEE-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C9H12N3O7P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100537; CAS 3616-08-8; CHEMSPIDER 18153; KEGG C00941; PUBCHEM CID; Comment: PrecursorMz=304.03349, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 7 67.0318 63 78.9602 997 96.9704 208 110.0364 701 134.9858 51 192.9921 71 304.0335 999 NAME: CDP; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 402.01038 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=JFZSDNLQDTYVEE-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C9H15N3O11P2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100538; CAS 63-38-7; CHEMSPIDER 5902; KEGG C00112; PUBCHEM CID; Comment: PrecursorMz=402.01038, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 6 78.9594 999 110.0355 162 158.9241 565 304.0305 108 383.9996 155 402.0104 821 NAME: Cytidine 5'-diphosphocholine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 487.09953 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=JFZSDNLQDTYVEE-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C14H26N4O11P2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100539; CAS 987-78-0; CHEMSPIDER 13207; KAPPAVIEW KPC00373; KEGG C00307; KNAPSACK C00007231; PUBCHEM CID; Comment: PrecursorMz=487.09953, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 9 78.9602 669 96.9698 227 110.0359 321 110.9853 128 122.9853 251 304.0353 557 336.0625 157 428.0264 999 487.0995 200 NAME: Cytidine 5'-monophosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 322.04405 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=JFZSDNLQDTYVEE-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C9H14N3O8P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100540; CAS 63-37-6; CHEMSPIDER 5901; KEGG C00055; PUBCHEM CID; Comment: PrecursorMz=322.04405, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 78.9599 999 96.9699 524 138.98 75 322.044 603 NAME: D-(+)-Malic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 133.01372 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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@H](O)C(O)=O INCHI: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1 INCHIKEY: InChIKey=JFZSDNLQDTYVEE-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C4H6O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100541; CAS 636-61-3; CHEMSPIDER 83793; KEGG C00497; KNAPSACK C00001192; PUBCHEM CID; Comment: PrecursorMz=133.01372, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 5 71.0146 348 72.9935 129 89.0249 59 115.0028 999 133.0137 530 NAME: D-(+)-Trehalose; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 341.10841 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=INDBQLZJXZLFIT-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C12H22O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100542; CAS 99-20-7; CHEMSPIDER 7149; KEGG C01083; KNAPSACK C00001152; PUBCHEM CID; Comment: PrecursorMz=341.10841, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 11 59.0152 386 71.0148 631 85.0298 100 89.0249 561 101.0245 644 113.0245 284 119.0348 231 143.0354 90 161.0457 116 179.0561 419 341.1084 999 NAME: DL-alpha,epsilon-Diaminopimelic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 189.08755 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=INDBQLZJXZLFIT-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C7H14N2O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100543; CAS 583-93-7; CHEMSPIDER 842; KEGG C00666; KNAPSACK C00007595(meso);C00007596(LL); PUBCHEM CID; Comment: PrecursorMz=189.08755, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 5 111.046 124 127.0871 92 128.0717 390 171.0763 184 189.0876 999 NAME: D-Arabinose 5-phosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 229.01135 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O INCHI: InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4-,5+/m1/s1 INCHIKEY: InChIKey=INDBQLZJXZLFIT-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C5H11O8P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100544; CAS 13137-52-5; CHEMSPIDER 225; KEGG C01112; PUBCHEM CID; Comment: PrecursorMz=229.01135, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 78.9593 769 96.9692 999 138.9789 148 229.0114 101 NAME: D-Erythrose-4-phosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 199.00079 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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(O)C(O)COP(O)(O)=O INCHI: InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/t3-,4+/m0/s1 INCHIKEY: InChIKey=INDBQLZJXZLFIT-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C4H9O7P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100545; CAS 585-18-2; CHEMSPIDER 677; KEGG C00279; KNAPSACK C00007472; PUBCHEM CID; Comment: PrecursorMz=199.00079, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 5 78.9602 716 96.9703 999 138.98 85 154.9088 32 199.0008 33 NAME: D-Fructose-6-phosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 259.02192 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)(O1)[C@@H](O)[C@H](O)[C@@H](COP(O)(O)=O)1 INCHI: InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1 INCHIKEY: InChIKey=INDBQLZJXZLFIT-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C6H13O9P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100546; CAS 643-13-0; CHEMSPIDER 388306; KEGG C00085; KNAPSACK C00007305; PUBCHEM CID; Comment: PrecursorMz=259.02192, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 78.9595 489 96.9693 999 259.0219 115 NAME: D-Glucose 6-phosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 259.02192 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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(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=GPKJTRJOBQGKQK-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C6H13O9P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100547; CAS 56-73-5; CHEMSPIDER 5743; KEGG C00092; KNAPSACK C00007306; PUBCHEM CID; Comment: PrecursorMz=259.02192, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 78.9597 505 96.9693 999 138.9792 63 259.0219 139 NAME: DL-6,8-Thioctic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 205.03572 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)CCCCC(C1)SSC1 INCHI: InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10) INCHIKEY: InChIKey=GPKJTRJOBQGKQK-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C8H14O2S2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100548; CAS 1077-28-7; CHEMSPIDER 841; KEGG C00725; KNAPSACK C00000754; LIPIDMAPS LMFA01130001; PUBCHEM CID; Comment: PrecursorMz=205.03572, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 7 63.945 141 64.953 256 93.0699 165 127.0568 274 159.0464 52 171.0457 999 205.0357 60 NAME: DL-threo-beta-Methylaspartic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 146.04536 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=GPKJTRJOBQGKQK-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C5H9NO4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100549; CAS 6667-60-3; CHEMSPIDER 829; KEGG C03618; PUBCHEM CID; Comment: PrecursorMz=146.04536, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 85.0295 300 102.056 819 129.0185 123 146.0454 999 NAME: DL-beta-Hydroxybutyric acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 103.03954 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)CC(O)=O INCHI: InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7) INCHIKEY: InChIKey=GPKJTRJOBQGKQK-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C4H8O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100550; CAS 300-85-6; CHEMSPIDER 428; KEGG C01089; LIPIDBANK DFA0271; LIPIDMAPS LMFA01050005; PUBCHEM CID; Comment: PrecursorMz=103.03954, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 2 59.0141 519 103.0395 999 NAME: D-Mannose-6-phosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 259.02192 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=GPKJTRJOBQGKQK-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C6H13O9P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100551; CAS 3672-15-9; CHEMSPIDER 58636; KEGG C00275; KNAPSACK C00007307; PUBCHEM CID; Comment: PrecursorMz=259.02192, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 78.9602 615 96.9699 999 259.0219 180 NAME: D-Ribose 5-phosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 229.01135 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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(O1)[C@H](O)[C@H](O)[C@H]1COP(O)(O)=O INCHI: InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5?/m1/s1 INCHIKEY: InChIKey=KRMDCWKBEZIMAB-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C5H11O8P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100552; CAS 4300-28-1; CHEMSPIDER 388313; KEGG C00117; KNAPSACK C00007473; PUBCHEM CID; Comment: PrecursorMz=229.01135, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 78.9596 677 96.9695 999 138.9801 130 229.0114 139 NAME: D-Ribulose 5-phosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 229.01135 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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@H](O)[C@H](O)COP(O)(O)=O INCHI: InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5+/m1/s1 INCHIKEY: InChIKey=KRMDCWKBEZIMAB-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C5H11O8P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100553; CAS 4151-19-3; CHEMSPIDER 388327; KEGG C00199; KNAPSACK C00019543; PUBCHEM CID; Comment: PrecursorMz=229.01135, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 78.959 810 96.9677 999 229.0114 206 NAME: Riboflavin-5'-monophosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 455.104 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)N=C(C(C(=O)3)=1)N(CC(O)C(O)C(O)COP(O)(O)=O)c(c2)c(cc(C)c(C)2)N1 INCHI: InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1 INCHIKEY: InChIKey=KRMDCWKBEZIMAB-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C17H21N4O9P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100554; CAS 146-17-8; CHEMSPIDER 690; KEGG C00061; KNAPSACK C00019686; PUBCHEM CID; Comment: PrecursorMz=455.104, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 5 78.9612 324 96.9706 999 242.0826 96 454.089 157 455.1043 243 NAME: Gibberellin A4; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 331.15457 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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@H]45)C[C@@](C5)([C@@H](C(O)=O)1)[C@@]([H])(CC4)[C@@](C3)(O2)[C@]([H])([C@@](C)([C@@H](O)C3)C(=O)2)1 INCHI: InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1 INCHIKEY: InChIKey=KRMDCWKBEZIMAB-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C19H24O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100555; CAS 468-44-0; CHEMSPIDER 391671; KAPPAVIEW KPC00543; KEGG C11864; KNAPSACK C00000004; LIPIDMAPS LMPR0104170021; PUBCHEM CID; Comment: PrecursorMz=331.15457, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 10 73.0315 54 213.131 166 225.1675 157 243.1787 194 257.1217 177 269.1581 145 287.1693 162 313.1489 71 331.1546 999 331.6105 61 NAME: Glutaric acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 131.03446 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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(O)=O INCHI: InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9) INCHIKEY: InChIKey=KRMDCWKBEZIMAB-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C5H8O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100556; CAS 110-94-1; CHEMSPIDER 723; KEGG C00489; KNAPSACK C00001184; LIPIDMAPS LMFA01170046; PUBCHEM CID; Comment: PrecursorMz=131.03446, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 87.0453 999 113.0249 131 131.0345 420 NAME: L-Glutathione (oxidized form); LC-ESI-QTOF; MS2; CE PRECURSORMZ: 611.14416 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=KMPWYEUPVWOPIM-FGVBSWQGSA-N COLLISIONENERGY: FORMULA: C20H32N6O12S2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100557; CAS 27025-41-8; CHEMSPIDER 58835; KAPPAVIEW KPC00857; KEGG C00127; PUBCHEM CID; Comment: PrecursorMz=611.14416, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 14 74.0261 74 99.0567 77 128.0355 318 143.0465 467 160.0079 128 179.0465 129 210.0891 117 254.0793 170 272.0905 312 288.0674 58 304.0622 93 306.0781 728 338.0514 93 611.1442 999 NAME: Gly-Gly; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 131.04569 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=KMPWYEUPVWOPIM-FGVBSWQGSA-N COLLISIONENERGY: FORMULA: C4H8N2O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100558; CAS 556-50-3; CHEMSPIDER 10690; KEGG C02037; PUBCHEM CID; Comment: PrecursorMz=131.04569, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 5 74.0255 605 87.0562 688 129.8701 147 130.8789 93 131.0457 999 NAME: Glycyrrhizin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 821.39597 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=KMPWYEUPVWOPIM-FGVBSWQGSA-N COLLISIONENERGY: FORMULA: C42H62O16 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100559; CAS 1405-86-3; CHEMSPIDER 14263; KEGG C02284; KNAPSACK C00003522; PUBCHEM CID; Comment: PrecursorMz=821.39597, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 113.0251 116 193.0363 94 351.0586 217 821.396 999 NAME: Glycyrrhizin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 821.39597 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=KMPWYEUPVWOPIM-FGVBSWQGSA-N COLLISIONENERGY: 30 FORMULA: C42H62O16 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100560; CAS 1405-86-3; CHEMSPIDER 14263; KEGG C02284; KNAPSACK C00003522; PUBCHEM CID; Comment: PrecursorMz=821.39597, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 2 351.0589 294 821.396 999 NAME: Guanine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 150.04161 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=KMPWYEUPVWOPIM-FGVBSWQGSA-N COLLISIONENERGY: FORMULA: C5H5N5O RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100561; CAS 73-40-5; CHEMSPIDER 744; KAPPAVIEW KPC00588; KEGG C00242; KNAPSACK C00001501; PUBCHEM CID; Comment: PrecursorMz=150.04161, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 66.01 108 108.02 187 133.0153 999 150.0416 569 NAME: Guanosine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 282.08386 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=QUQPHWDTPGMPEX-QJBIFVCTSA-N COLLISIONENERGY: FORMULA: C10H13N5O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100562; CAS 118-00-3; CHEMSPIDER 6544; KAPPAVIEW KPC00589; KEGG C00387; KNAPSACK C00019679; PUBCHEM CID; Comment: PrecursorMz=282.08386, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 108.0201 208 133.0154 372 150.0415 999 282.0839 341 NAME: Guanosine-3',5'-cyclic monophosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 344.03963 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=QUQPHWDTPGMPEX-QJBIFVCTSA-N COLLISIONENERGY: FORMULA: C10H12N5O7P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100563; CAS 7665-99-8; CHEMSPIDER 22734; KEGG C00942; KNAPSACK C00019673; PUBCHEM CID; Comment: PrecursorMz=344.03963, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 7 78.9604 482 96.9707 63 107.0371 55 108.0212 126 133.0162 601 150.0426 999 344.0396 941 NAME: Guanosine 5'-diphosphate-D-mannose; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 604.06935 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=QUQPHWDTPGMPEX-QJBIFVCTSA-N COLLISIONENERGY: FORMULA: C16H25N5O16P2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100564; CAS 3123-67-9; CHEMSPIDER 17372; KEGG C00096; KNAPSACK C00007246; PUBCHEM CID; Comment: PrecursorMz=604.06935, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 7 78.9602 420 150.0425 171 158.9259 317 344.042 145 424.0085 220 442.0185 191 604.0693 999 NAME: Guanosine 5'-diphosphoglucose; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 604.06935 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=QUQPHWDTPGMPEX-QJBIFVCTSA-N COLLISIONENERGY: FORMULA: C16H25N5O16P2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100565; CAS 5750-57-2; CHEMSPIDER 388364; KEGG C00394; PUBCHEM CID; Comment: PrecursorMz=604.06935, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 8 78.9601 807 96.9701 145 158.9257 131 211.0018 156 241.0127 186 362.052 826 424.0093 108 604.0693 999 NAME: Guanosine 5'-diphospho-beta-L-fucose; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 588.07444 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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](O)[C@@H](COP(O)(=O)OP(O)(=O)OC(O2)[C@@H](O)[C@H](O)[C@H](O)[C@H](C)2)1 INCHI: InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,7+,8+,9+,10+,11-,14+,15+/m0/s1 INCHIKEY: InChIKey=QUQPHWDTPGMPEX-QJBIFVCTSA-N COLLISIONENERGY: FORMULA: C16H25N5O15P2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100566; CAS 15839-70-0; CHEMSPIDER 18766595; KEGG C00325; KNAPSACK C00007245; PUBCHEM CID; Comment: PrecursorMz=588.07444, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 10 78.9599 503 150.0423 221 158.9255 364 272.9583 69 304.9841 73 344.0403 194 362.0523 119 424.0078 198 442.0175 304 588.0745 999 NAME: Guanosine 5'-monophosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 362.0502 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=ORHBXUUXSCNDEV-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C10H14N5O8P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100567; CAS 85-32-5; CHEMSPIDER 6545; KAPPAVIEW KPC00585; KEGG C00144; KNAPSACK C00019635; PUBCHEM CID; Comment: PrecursorMz=362.0502, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 6 78.9597 999 96.9699 163 133.0149 102 150.0415 114 211.0005 231 362.0502 560 NAME: Hypotaurine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 108.01195 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=ORHBXUUXSCNDEV-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C2H7NO2S RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100568; CAS 300-84-5; CHEMSPIDER 96959; KEGG C00519; PUBCHEM CID; Comment: PrecursorMz=108.01195, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 63.9627 999 64.9719 261 108.0119 501 NAME: Indole-3-acetaldehyde; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 158.06061 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=ORHBXUUXSCNDEV-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C10H9NO RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100569; CAS 2591-98-2; KEGG C00637; KNAPSACK C00000109; PUBCHEM CID; Comment: PrecursorMz=158.06061, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 128.05 519 130.0656 571 158.0606 999 NAME: Indoleacetic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 174.05553 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=ORHBXUUXSCNDEV-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C10H9NO2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100570; CAS 87-51-4; CHEMSPIDER 780; KAPPAVIEW KPC00325; KEGG C00954; KNAPSACK C00000100; PUBCHEM CID; Comment: PrecursorMz=174.05553, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 128.0507 173 130.0664 999 143.8976 88 174.0555 388 NAME: Inosine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 267.07297 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=ORHBXUUXSCNDEV-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C10H12N4O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100571; CAS 58-63-9; CHEMSPIDER 5799; KAPPAVIEW KPC00630; KEGG C00294; KNAPSACK C00019692; PUBCHEM CID; Comment: PrecursorMz=267.07297, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 92.0259 113 108.0207 160 135.031 999 267.073 387 NAME: Inosine-5'-diphosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 427.00563 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)OP(O)(O)=O)1 INCHI: InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIKEY: InChIKey=RRAFCDWBNXTKKO-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C10H14N4O11P2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100572; CAS 86-04-4; CHEMSPIDER 6570; KEGG C00104; PUBCHEM CID; Comment: PrecursorMz=427.00563, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 10 78.9602 988 92.0267 66 96.9711 67 135.032 907 158.9256 879 272.9583 101 329.029 310 369.0252 75 408.9914 128 427.0056 999 NAME: Inosine-5'-monophosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 347.0393 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=RRAFCDWBNXTKKO-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C10H13N4O8P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100573; CAS 131-99-7; CHEMSPIDER 8264; KAPPAVIEW KPC00613; KEGG C00130; KNAPSACK C00007224; PUBCHEM CID; Comment: PrecursorMz=347.0393, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 7 78.9602 999 92.026 132 96.9704 496 135.0315 360 150.9805 56 211.0021 89 347.0393 639 NAME: Isobutyryl coenzyme A; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 836.14927 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=RRAFCDWBNXTKKO-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C25H42N7O17P3S RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100574; CAS 15621-60-0; CHEMSPIDER 388410; KEGG C00630; PUBCHEM CID; Comment: PrecursorMz=836.14927, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 12 78.9599 135 134.0493 75 158.925 114 272.9576 67 328.0486 47 408.0113 201 409.1254 85 426.0205 117 489.0822 126 507.1028 52 756.1757 89 836.1493 999 NAME: Isobutyryl coenzyme A; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 836.14927 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=RRAFCDWBNXTKKO-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C25H42N7O17P3S RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100575; CAS 15621-60-0; CHEMSPIDER 388410; KEGG C00630; PUBCHEM CID; Comment: PrecursorMz=836.14927, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 29 78.9632 100 96.9738 35 134.0559 59 158.9269 192 270.9769 52 272.9516 80 272.9741 58 328.0481 215 339.095 48 346.0573 49 408.0158 999 409.1296 200 410.4261 47 426.026 519 427.1433 44 471.0962 54 487.9832 51 489.0919 624 489.1806 37 507.1071 224 510.0907 50 701.0891 80 701.1203 70 738.1725 82 756.1838 446 756.2874 53 818.1687 97 836.1493 936 838.206 39 NAME: Isoguvacine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 126.05553 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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/C6H9NO2/c8-6(9)5-1-3-7-4-2-5/h1,7H,2-4H2,(H,8,9) INCHIKEY: InChIKey=RRAFCDWBNXTKKO-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C6H9NO2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100576; CAS 64603-90-3; CHEMSPIDER 3633; KEGG C13694; PUBCHEM CID; Comment: PrecursorMz=126.05553, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 2 97.0296 146 126.0555 999 NAME: Isonicotinic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 122.02423 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=VMUXSMXIQBNMGZ-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C6H5NO2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100577; CAS 55-22-1; CHEMSPIDER 5709; KEGG C07446; PUBCHEM CID; Comment: PrecursorMz=122.02423, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 2 78.0353 999 122.0242 438 NAME: L-(+)-Arginine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 173.10387 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=VMUXSMXIQBNMGZ-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C6H14N4O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100578; CAS 74-79-3; CHEMSPIDER 6082; KAPPAVIEW KPC00670; KEGG C00062; KNAPSACK C00001340; PUBCHEM CID; Comment: PrecursorMz=173.10387, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 2 131.0817 999 173.1039 177 NAME: Leu-Leu-Tyr; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 406.23421 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=VMUXSMXIQBNMGZ-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C21H33N3O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100579; CAS 20368-24-5; CHEMSPIDER 79864; KEGG C11331; PUBCHEM CID; Comment: PrecursorMz=406.23421, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 7 119.0512 123 129.1039 290 180.0673 491 225.162 141 242.189 263 362.248 154 406.2342 999 NAME: L-Glutamic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 146.04536 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=JXDYKVIHCLTXOP-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C5H9NO4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100580; CAS 56-86-0; CHEMSPIDER 30572; KAPPAVIEW KPC00693; KEGG C00025; KNAPSACK C00001358; PUBCHEM CID; Comment: PrecursorMz=146.04536, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 102.0559 999 128.0353 587 146.0454 667 NAME: L-Homocarnosine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 239.11443 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)N[C@H](C(O)=O)Cc(c1)ncn1 INCHI: InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1 INCHIKEY: InChIKey=JXDYKVIHCLTXOP-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C10H16N4O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100581; CAS 3650-73-5; CHEMSPIDER 80527; KEGG C00884; PUBCHEM CID; Comment: PrecursorMz=239.11443, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 81.0465 137 110.0723 999 154.0617 761 239.1144 713 NAME: L-Methionine sulfone; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 180.03308 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=JXDYKVIHCLTXOP-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C5H11NO4S RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100582; CAS 7314-32-1; CHEMSPIDER 392966; PUBCHEM CID; Comment: PrecursorMz=180.03308, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 63.964 121 78.9865 999 180.0331 185 NAME: L-Norleucine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 130.08682 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=JXDYKVIHCLTXOP-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C6H13NO2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100583; CAS 327-57-1; CHEMSPIDER 19964; KEGG C01933; LIPIDMAPS LMFA01100042; PUBCHEM CID; Comment: PrecursorMz=130.08682, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 84.0828 13 130.0868 999 130.2671 12 NAME: L-Norvaline; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 116.07117 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=JXDYKVIHCLTXOP-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C5H11NO2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100584; CAS 6600-40-4; CHEMSPIDER 58608; KEGG C01826; LIPIDMAPS LMFA01100041; PUBCHEM CID; Comment: PrecursorMz=116.07117, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 2 115.9259 25 116.0712 999 NAME: L-(-)-Proline; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 114.05553 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=PVNIIMVLHYAWGP-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C5H9NO2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100585; CAS 147-85-3; CHEMSPIDER 128566; KAPPAVIEW KPC00732; KEGG C00148; KNAPSACK C00001388; PUBCHEM CID; Comment: PrecursorMz=114.05553, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 1 114.0555 999 NAME: L-5-Oxoproline; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 128.03479 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=PVNIIMVLHYAWGP-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C5H7NO3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100586; CAS 98-79-3; CHEMSPIDER 7127; KEGG C01879; KNAPSACK C00007403; PUBCHEM CID; Comment: PrecursorMz=128.03479, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 1 128.0348 999 NAME: L-Threonine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 118.05044 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=PVNIIMVLHYAWGP-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C4H9NO3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100587; CAS 72-19-5; CHEMSPIDER 6051; KAPPAVIEW KPC00736; KEGG C00188; KNAPSACK C00001394; PUBCHEM CID; Comment: PrecursorMz=118.05044, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 2 74.0258 999 118.0504 655 NAME: L-Valine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 116.07117 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=PVNIIMVLHYAWGP-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C5H11NO2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100588; CAS 72-18-4; CHEMSPIDER 6050; KAPPAVIEW KPC00743; KEGG C00183; KNAPSACK C00001398; PUBCHEM CID; Comment: PrecursorMz=116.07117, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 1 116.0712 999 NAME: Maltotriose; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 503.16123 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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(CO)3)C(O)C(O)C(O3)OC(C(CO)2)C(O)C(O)C(O)O2 INCHI: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1 INCHIKEY: InChIKey=PVNIIMVLHYAWGP-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C18H32O16 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100589; CAS 1109-28-0; CHEMSPIDER 388669; KAPPAVIEW KPC00756; KEGG C01835; PUBCHEM CID; Comment: PrecursorMz=503.16123, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 25 59.0152 124 71.0154 317 73.0307 328 81.035 42 83.0141 79 85.0294 72 87.0099 41 89.0252 205 97.0303 300 101.0247 593 113.0264 181 115.0403 83 119.0352 108 125.0227 38 143.0372 118 161.0462 999 179.0566 391 221.0674 316 263.0819 85 281.0894 68 341.1096 182 383.1235 260 425.1311 64 443.1507 44 503.1612 37 NAME: N,N-Dimethylglycine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 102.05553 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=XHQZJYCNDZAGLW-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C4H9NO2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100590; CAS 1118-68-9; CHEMSPIDER 653; KEGG C01026; PUBCHEM CID; Comment: PrecursorMz=102.05553, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 1 102.0555 999 NAME: N-Formyl-L-Methionine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 176.03816 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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@@H](CCSC)C(O)=O INCHI: InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1 INCHIKEY: InChIKey=XHQZJYCNDZAGLW-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C6H11NO3S RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100591; CAS 4289-98-9; CHEMSPIDER 388809; KAPPAVIEW KPC00820; KEGG C03145; PUBCHEM CID; Comment: PrecursorMz=176.03816, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 84.0466 207 98.025 775 128.0352 816 176.0382 999 NAME: Nicotinic acid mono nucleotide; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 334.03282 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=XHQZJYCNDZAGLW-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C11H14NO9P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100592; CAS 321-02-8; CHEMSPIDER 108822; KEGG C01185; KNAPSACK C00007447; PUBCHEM CID; Comment: PrecursorMz=334.03282, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 13 78.9595 999 79.1067 11 79.5203 11 80.0509 27 96.9693 616 97.6608 11 138.9784 155 150.977 35 162.9771 12 192.9897 164 210.9994 93 290.0424 522 334.0328 17 NAME: 2-Coumaric acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 163.03954 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=XHQZJYCNDZAGLW-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C9H8O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100593; CAS 614-60-8; CHEMSPIDER 553146; KEGG C01772; KNAPSACK C00002729; PUBCHEM CID; Comment: PrecursorMz=163.03954, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 2 119.0501 430 162.8392 999 NAME: O-Phospho-L-serine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 184.00112 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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](COP(O)(O)=O)C(O)=O INCHI: InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 INCHIKEY: InChIKey=XHQZJYCNDZAGLW-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C3H8NO6P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100594; CAS 407-41-0; CHEMSPIDER 62074; KAPPAVIEW KPC00185; KEGG C01005; KNAPSACK C00007287; PUBCHEM CID; Comment: PrecursorMz=184.00112, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 78.9598 469 96.9693 999 184.0011 88 NAME: Orotic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 155.00931 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=ZKRFOXLVOKTUTA-KQYNXXCUSA-N COLLISIONENERGY: FORMULA: C5H4N2O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100595; CAS 65-86-1; CHEMSPIDER 942; KAPPAVIEW KPC00848; KEGG C00295; KNAPSACK C00019689; PUBCHEM CID; Comment: PrecursorMz=155.00931, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 2 111.0192 999 155.0093 45 NAME: 4-Hydroxybenzoic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 137.02389 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=ZKRFOXLVOKTUTA-KQYNXXCUSA-N COLLISIONENERGY: FORMULA: C7H6O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100596; CAS 99-96-7; CHEMSPIDER 132; KEGG C00156; KNAPSACK C00000856; PUBCHEM CID; Comment: PrecursorMz=137.02389, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 2 93.0341 999 137.0239 256 NAME: Piperacillin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 516.15531 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=ZKRFOXLVOKTUTA-KQYNXXCUSA-N COLLISIONENERGY: FORMULA: C23H27N5O7S RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100597; CAS 61477-96-1; CHEMSPIDER 5036837; KEGG C14034; PUBCHEM CID; Comment: PrecursorMz=516.15531, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 6 71.9925 103 190.0334 93 233.0395 999 270.1241 59 330.0934 520 516.1553 60 NAME: 4-Nitrophenol; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 138.01914 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=ZKRFOXLVOKTUTA-KQYNXXCUSA-N COLLISIONENERGY: FORMULA: C6H5NO3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100598; CAS 100-02-7; CHEMSPIDER 955; KAPPAVIEW KPC00900; KEGG C00870; PUBCHEM CID; Comment: PrecursorMz=138.01914, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 92.0285 59 108.0228 572 138.0191 999 138.3134 96 NAME: 4-Nitrophenyl phosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 217.98547 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=ZKRFOXLVOKTUTA-KQYNXXCUSA-N COLLISIONENERGY: FORMULA: C6H6NO6P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100599; CAS 330-13-2; CHEMSPIDER 369; KEGG C03360; PUBCHEM CID; Comment: PrecursorMz=217.98547, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 1 78.959 999 NAME: 4-Nitrophenyl phosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 217.98547 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=KQNZDYYTLMIZCT-KQPMLPITSA-N COLLISIONENERGY: 30 FORMULA: C6H6NO6P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100600; CAS 330-13-2; CHEMSPIDER 369; KEGG C03360; PUBCHEM CID; Comment: PrecursorMz=217.98547, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 1 78.9446 999 NAME: Protocatechuic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 153.01881 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)cc(O)c(O)c1 INCHI: InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) INCHIKEY: InChIKey=KQNZDYYTLMIZCT-KQPMLPITSA-N COLLISIONENERGY: FORMULA: C7H6O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100601; CAS 99-50-3; CHEMSPIDER 71; KAPPAVIEW KPC00917; KEGG C00230; KNAPSACK C00002668; PUBCHEM CID; Comment: PrecursorMz=153.01881, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 108.0218 146 109.0297 999 153.0188 344 NAME: Pyridoxine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 168.06609 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=KQNZDYYTLMIZCT-KQPMLPITSA-N COLLISIONENERGY: FORMULA: C8H11NO3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100602; CAS 65-23-6; CHEMSPIDER 1025; KAPPAVIEW KPC00929; KEGG C00314; KNAPSACK C00001551; PUBCHEM CID; Comment: PrecursorMz=168.06609, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 10 92.0508 62 107.0385 143 108.0459 356 121.0541 187 122.0613 660 138.0564 215 150.0563 999 162.8412 55 166.0502 262 168.0661 504 NAME: rac-Glycerol 3-phosphoate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 171.00587 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)=O INCHI: InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m0/s1 INCHIKEY: InChIKey=KQNZDYYTLMIZCT-KQPMLPITSA-N COLLISIONENERGY: FORMULA: C3H9O6P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100603; CAS 57-03-4; CHEMSPIDER 388308; KEGG C00093; KNAPSACK C00007288; PUBCHEM CID; Comment: PrecursorMz=171.00587, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 78.9597 999 96.9699 79 171.0059 267 NAME: S-Adenosyl-L-homocysteine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 383.11378 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=KQNZDYYTLMIZCT-KQPMLPITSA-N COLLISIONENERGY: FORMULA: C14H20N6O5S RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100604; CAS 979-92-0; CHEMSPIDER 388301; KAPPAVIEW KPC00959; KEGG C00021; KNAPSACK C00007230; PUBCHEM CID; Comment: PrecursorMz=383.11378, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 2 134.047 999 383.1138 272 NAME: Sebacic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 201.1127 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)CCCCCCCCC(O)=O INCHI: InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) INCHIKEY: InChIKey=RCINICONZNJXQF-VAZQATRQSA-N COLLISIONENERGY: FORMULA: C10H18O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100605; CAS 111-20-6; CHEMSPIDER 5004; KEGG C08277; KNAPSACK C00001202; LIPIDMAPS LMFA01170006; PUBCHEM CID; Comment: PrecursorMz=201.1127, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 111.0821 65 139.1134 999 183.1038 519 201.1127 941 NAME: Succinic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 117.01881 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)=O INCHI: InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) INCHIKEY: InChIKey=RCINICONZNJXQF-VAZQATRQSA-N COLLISIONENERGY: FORMULA: C4H6O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100606; CAS 110-15-6; CHEMSPIDER 1078; KAPPAVIEW KPC00993; KEGG C00042; KNAPSACK C00001205; LIPIDMAPS LMFA01170043; PUBCHEM CID; Comment: PrecursorMz=117.01881, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 73.0296 999 99.0086 113 117.0188 560 NAME: Thiabendazole; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 200.02827 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=RCINICONZNJXQF-VAZQATRQSA-N COLLISIONENERGY: FORMULA: C10H7N3S RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100607; CAS 148-79-8; CHEMSPIDER 5237; KEGG D00372; PUBCHEM CID; Comment: PrecursorMz=200.02827, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 141.044 152 172.0106 99 173.0156 999 200.0283 753 NAME: Thiamine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 264.1045 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=RCINICONZNJXQF-VAZQATRQSA-N COLLISIONENERGY: FORMULA: C12H17N4OS RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100608; CAS 70-16-6; CHEMSPIDER 1098; KAPPAVIEW KPC01014; KEGG C00378; KNAPSACK C00000775; PUBCHEM CID; Comment: PrecursorMz=264.1045, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 5 147.069 999 148.0706 688 233.0855 102 234.0926 205 264.1045 77 NAME: Thiamine monophosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 343.06301 PRECURSORTYPE: [M-2H]- INSTRUMENTTYPE: LC-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=RCINICONZNJXQF-VAZQATRQSA-N COLLISIONENERGY: FORMULA: C12H18N4O4PS RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100609; CAS 10023-48-0; CHEMSPIDER 1099; KAPPAVIEW KPC01015; KEGG C01081; KNAPSACK C00019628; PUBCHEM CID; Comment: PrecursorMz=343.06301, PrecursorType=[M-2H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 7 78.9612 322 96.9714 999 124.0252 89 147.069 148 222.0038 251 245.091 292 343.063 31 NAME: Thymidine 5'-diphosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 401.01513 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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(N2)C(C)=CN(C(=O)2)[C@@H](C1)O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)1 INCHI: InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1 INCHIKEY: InChIKey=MERDNJKHMKQNFC-PGCPQKQNSA-N COLLISIONENERGY: FORMULA: C10H16N2O11P2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100610; CAS 491-97-4; CHEMSPIDER 144320; KEGG C00363; KNAPSACK C00019696; PUBCHEM CID; Comment: PrecursorMz=401.01513, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 11 78.9596 999 96.9692 109 125.0353 65 135.0469 52 158.9247 628 176.9341 70 176.9955 76 256.9636 123 274.9724 165 383.0056 109 401.0151 933 NAME: Thymidine-5'-monophosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 321.0488 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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(N2)C(C)=CN(C(=O)2)[C@@H](C1)O[C@H](COP(O)(O)=O)[C@@H](O)1 INCHI: InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1 INCHIKEY: InChIKey=MERDNJKHMKQNFC-PGCPQKQNSA-N COLLISIONENERGY: FORMULA: C10H15N2O8P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100611; CAS 365-07-1; CHEMSPIDER 9319; KAPPAVIEW KPC00492; KEGG C00364; KNAPSACK C00019637; PUBCHEM CID; Comment: PrecursorMz=321.0488, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 6 78.9601 999 96.9703 268 125.036 447 176.9962 145 195.0067 422 321.0488 560 NAME: Thymine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 125.03513 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=MERDNJKHMKQNFC-PGCPQKQNSA-N COLLISIONENERGY: FORMULA: C5H6N2O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100612; CAS 65-71-4; CHEMSPIDER 1103; KAPPAVIEW KPC01022; KEGG C00178; KNAPSACK C00001511; PUBCHEM CID; Comment: PrecursorMz=125.03513, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 1 125.0351 999 NAME: trans-4-Hydroxy-L-proline; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 130.05044 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=MERDNJKHMKQNFC-PGCPQKQNSA-N COLLISIONENERGY: FORMULA: C5H9NO3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100613; CAS 51-35-4; CHEMSPIDER 5605; KAPPAVIEW KPC00662; KEGG C01157; KNAPSACK C00001370; PUBCHEM CID; Comment: PrecursorMz=130.05044, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 71.0155 43 84.0463 45 128.0353 349 130.0504 999 NAME: trans-Zeatin riboside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 350.14646 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=MERDNJKHMKQNFC-PGCPQKQNSA-N COLLISIONENERGY: FORMULA: C15H21N5O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100614; CAS 6025-53-2; CHEMSPIDER 4945213; KEGG C16431; KNAPSACK C00000096; PUBCHEM CID; Comment: PrecursorMz=350.14646, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 7 107.036 80 133.0396 96 134.0469 999 200.0946 64 218.1049 424 266.0894 294 350.1465 199 NAME: Uridine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 243.06173 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)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=LNHBZLVBPXKQDO-ZCWCYIRTSA-N COLLISIONENERGY: FORMULA: C9H12N2O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100615; CAS 58-96-8; CHEMSPIDER 5807; KAPPAVIEW KPC01086; KEGG C00299; KNAPSACK C00019674; PUBCHEM CID; Comment: PrecursorMz=243.06173, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 6 82.0307 297 110.0247 999 140.0354 124 152.035 196 200.0564 472 243.0617 616 NAME: Uridine 5'-diphosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 402.9944 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)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/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)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)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 INCHIKEY: InChIKey=LNHBZLVBPXKQDO-ZCWCYIRTSA-N COLLISIONENERGY: FORMULA: C9H14N2O12P2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100616; CAS 58-98-0; CHEMSPIDER 5809; KEGG C00015; KNAPSACK C00007313; PUBCHEM CID; Comment: PrecursorMz=402.9944, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 6 78.9599 999 111.0196 433 158.9254 864 272.9578 154 305.0222 142 402.9944 880 NAME: UDP-D-glucose; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 565.04722 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)C1OP(O)(=O)OP(O)(=O)OC[C@@H](O2)[C@@H](O)[C@@H](O)[C@@H]2N(C=3)C(=O)NC(=O)C3 INCHI: InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1 INCHIKEY: InChIKey=LNHBZLVBPXKQDO-ZCWCYIRTSA-N COLLISIONENERGY: FORMULA: C15H24N2O17P2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100617; CAS 133-89-1; CHEMSPIDER 8308; KAPPAVIEW KPC01069; KEGG C00029; KNAPSACK C00001514; PUBCHEM CID; Comment: PrecursorMz=565.04722, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 14 78.9606 730 96.9708 455 111.0213 114 138.9813 60 150.9811 54 158.9265 227 211.0032 114 241.0141 203 272.9597 101 280.026 62 320.9821 61 323.0308 999 384.9876 100 565.0472 882 NAME: Uridine 5'-diphospho-N-acetylgalactosamine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 606.07377 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=LNHBZLVBPXKQDO-ZCWCYIRTSA-N COLLISIONENERGY: FORMULA: C17H27N3O17P2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100618; CAS 7277-98-7; CHEMSPIDER 22161; KEGG C00203; PUBCHEM CID; Comment: PrecursorMz=606.07377, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 8 78.9606 439 96.9706 148 158.9267 412 272.9594 209 282.0409 179 384.9871 252 402.9978 123 606.0738 999 NAME: Uridine 5'-diphospho-N-acetylgalactosamine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 606.07377 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=LNHBZLVBPXKQDO-ZCWCYIRTSA-N COLLISIONENERGY: 30 FORMULA: C17H27N3O17P2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100619; CAS 7277-98-7; CHEMSPIDER 22161; KEGG C00203; PUBCHEM CID; Comment: PrecursorMz=606.07377, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 18 78.9601 762 96.9703 399 111.0202 294 158.9255 935 174.9803 103 176.9357 331 211.0011 56 260.9576 124 264.0282 100 272.9575 999 282.0391 613 300.0496 116 305.0194 196 323.0296 230 362.0054 148 384.9845 725 402.9949 266 606.0738 61 NAME: Uridine 5'-diphospho-N-acetylglucosamine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 606.07377 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=CIEYTVIYYGTCCI-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C17H27N3O17P2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100620; CAS 528-04-1; CHEMSPIDER 393240; KEGG C00043; KNAPSACK C00019358; PUBCHEM CID; Comment: PrecursorMz=606.07377, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 12 78.9605 457 96.971 127 111.0213 95 158.9266 426 176.9374 124 272.9599 236 282.0413 244 323.032 64 362.0084 86 384.9873 291 402.9982 87 606.0738 999 NAME: Uridine 5'-diphospho-N-acetylglucosamine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 606.07377 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=CIEYTVIYYGTCCI-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C17H27N3O17P2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100621; CAS 528-04-1; CHEMSPIDER 393240; KEGG C00043; KNAPSACK C00019358; PUBCHEM CID; Comment: PrecursorMz=606.07377, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 18 78.9599 758 96.9698 312 111.0203 214 158.9251 884 174.98 111 176.9359 398 260.9575 143 264.0286 69 272.9576 999 282.0388 748 300.0489 127 305.019 153 323.0292 171 343.9947 59 362.005 151 384.9844 722 402.9955 164 606.0738 56 NAME: UDP-D-Glucuronic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 579.02649 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=3)NC(=O)N(C3)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)O[C@@H](O2)[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(O)=O)2)1 INCHI: InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1 INCHIKEY: InChIKey=CIEYTVIYYGTCCI-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C15H22N2O18P2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100622; CAS 2616-64-0; CHEMSPIDER 16522; KEGG C00167; KNAPSACK C00007238; PUBCHEM CID; Comment: PrecursorMz=579.02649, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 15 78.9602 563 96.9703 202 111.0203 301 158.9253 690 174.9807 33 192.9915 48 211.003 33 254.992 235 272.9568 168 290.9683 30 305.0202 112 323.0293 352 384.9875 141 402.9958 661 579.0265 999 NAME: Uridine 5'-monophosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 323.02807 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)NC(=O)N(C2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(O)=O)1 INCHI: InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 INCHIKEY: InChIKey=CIEYTVIYYGTCCI-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C9H13N2O9P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100623; CAS 58-97-9; CHEMSPIDER 5808; KAPPAVIEW KPC01078; KEGG C00105; KNAPSACK C00007311; PUBCHEM CID; Comment: PrecursorMz=323.02807, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 5 78.9604 999 96.9705 653 111.0208 190 211.0024 113 323.0281 524 NAME: Xanthine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 151.02562 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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(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=CIEYTVIYYGTCCI-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C5H4N4O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100624; CAS 69-89-6; CHEMSPIDER 1151; KAPPAVIEW KPC01093; KEGG C00385; KNAPSACK C00019660; PUBCHEM CID; Comment: PrecursorMz=151.02562, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 2 108.0203 582 151.0256 999 NAME: Xanthosine-5'-monophosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 363.03421 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=RYYVLZVUVIJVGH-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C10H13N4O9P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100625; CAS 523-98-8; CHEMSPIDER 66054; KEGG C00655; KNAPSACK C00007396; PUBCHEM CID; Comment: PrecursorMz=363.03421, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 7 78.9602 691 96.97 444 108.0205 259 120.9695 51 151.026 999 211.0015 922 363.0342 665 NAME: 2-Aminoisobutyric acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 102.05553 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=RYYVLZVUVIJVGH-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C4H9NO2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100626; CAS 62-57-7; CHEMSPIDER 5891; KEGG C03665; PUBCHEM CID; Comment: PrecursorMz=102.05553, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 1 102.0555 999 NAME: alpha-D-Galactose-1-phosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 259.02192 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)=O INCHI: InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1 INCHIKEY: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C6H13O9P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100627; CAS 2255-14-3; CHEMSPIDER 110443; KEGG C00446; KNAPSACK C00007391; PUBCHEM CID; Comment: PrecursorMz=259.02192, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 5 78.96 999 96.9702 346 138.9801 72 241.0123 77 259.0219 394 NAME: alpha-D-Glucose-1,6-diphosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 338.98825 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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]([C@H](O)1)[C@@H](COP(O)(O)=O)O[C@@H]([C@H](O)1)OP(O)(O)=O INCHI: InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5-,6-/m1/s1 INCHIKEY: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C6H14O12P2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100628; CAS 10139-18-1; CHEMSPIDER 74362; KEGG C01231; PUBCHEM CID; Comment: PrecursorMz=338.98825, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 9 78.9603 847 96.9701 445 138.9821 65 158.9291 115 205.8559 55 241.0126 999 294.8416 51 294.9989 87 338.9883 326 NAME: alpha-Methylserine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 118.05044 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=RYYVLZVUVIJVGH-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C4H9NO3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100629; CAS 5424-29-3; CHEMSPIDER 388727; KEGG C02115; PUBCHEM CID; Comment: PrecursorMz=118.05044, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 2 88.0401 199 118.0504 999 NAME: beta-Guanidinopropionic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 130.06167 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=QEVHRUUCFGRFIF-MDEJGZGSSA-N COLLISIONENERGY: FORMULA: C4H9N3O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100630; CAS 353-09-3; CHEMSPIDER 61020; KEGG C03065; PUBCHEM CID; Comment: PrecursorMz=130.06167, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 2 88.0411 999 130.0617 68 NAME: beta-Nicotinamide adenine dinucleotide; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 662.10132 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=QEVHRUUCFGRFIF-MDEJGZGSSA-N COLLISIONENERGY: FORMULA: C21H27N7O14P2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100631; CAS 53-84-9; CHEMSPIDER 5682; KAPPAVIEW KPC00809; KEGG C00003; KNAPSACK C00007256; PUBCHEM CID; Comment: PrecursorMz=662.10132, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 11 78.9601 296 96.9702 64 134.0472 146 158.9254 232 272.958 203 328.0471 141 346.0551 81 408.013 120 426.0234 102 540.0526 999 662.1013 70 NAME: gamma-Linolenic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 277.21677 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QTOF INSTRUMENT: UPLC Q-Tof Premier, Waters Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN. License: CC BY-SA SMILES: CCCCCC=CCC=CCC=CCCCCC(O)=O INCHI: InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12- INCHIKEY: InChIKey=QEVHRUUCFGRFIF-MDEJGZGSSA-N COLLISIONENERGY: FORMULA: C18H30O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100632; CAS 506-26-3; CHEMSPIDER 4444436; KEGG C06426; KNAPSACK C00001226; LIPIDBANK DFA0180; LIPIDMAPS LMFA01030141; PUBCHEM CID; Comment: PrecursorMz=277.21677, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 164.9045 34 233.2223 48 277.2168 999 NAME: 5-Aminolevulinic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 130.05044 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=QEVHRUUCFGRFIF-MDEJGZGSSA-N COLLISIONENERGY: FORMULA: C5H9NO3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100633; CAS 106-60-5; CHEMSPIDER 134; KEGG C00430; KNAPSACK C00007378; PUBCHEM CID; Comment: PrecursorMz=130.05044, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 2 112.039 224 130.0504 999 NAME: Apigenin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 269.04502 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=QEVHRUUCFGRFIF-MDEJGZGSSA-N COLLISIONENERGY: FORMULA: C15H10O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100634; CAS 520-36-5; CHEMSPIDER 4444100; KEGG C01477; KNAPSACK C00003817; PUBCHEM CID; Comment: PrecursorMz=269.04502, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 117.0346 411 151.0032 122 269.045 999 NAME: Catechol; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 109.02898 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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(O)ccc1 INCHI: InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H INCHIKEY: InChIKey=OXGUCUVFOIWWQJ-HQBVPOQASA-N COLLISIONENERGY: FORMULA: C6H6O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100635; CAS 120-80-9; CHEMSPIDER 11181185; KAPPAVIEW KPC00370; KEGG C00090; KNAPSACK C00002644; PUBCHEM CID; Comment: PrecursorMz=109.02898, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 91.0189 30 108.0217 156 109.029 999 NAME: Catechol; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 109.02898 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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(O)ccc1 INCHI: InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H INCHIKEY: InChIKey=OXGUCUVFOIWWQJ-HQBVPOQASA-N COLLISIONENERGY: 30 FORMULA: C6H6O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100636; CAS 120-80-9; CHEMSPIDER 11181185; KAPPAVIEW KPC00370; KEGG C00090; KNAPSACK C00002644; PUBCHEM CID; Comment: PrecursorMz=109.02898, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 4 81.0349 97 91.0183 292 108.0193 995 109.029 999 NAME: Daidzein; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 253.05011 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=OXGUCUVFOIWWQJ-HQBVPOQASA-N COLLISIONENERGY: FORMULA: C15H10O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100637; CAS 486-66-8; CHEMSPIDER 4445025; KAPPAVIEW KPC01261; KEGG C10208; KNAPSACK C00009380; PUBCHEM CID; Comment: PrecursorMz=253.05011, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 13 91.0212 136 132.0244 119 133.0321 105 135.0117 73 180.0617 55 195.0493 83 208.0573 118 209.0655 67 223.0453 122 224.0526 118 253.0501 999 253.3113 87 253.448 199 NAME: Daidzein; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 253.05011 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=OXGUCUVFOIWWQJ-HQBVPOQASA-N COLLISIONENERGY: 30 FORMULA: C15H10O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100638; CAS 486-66-8; CHEMSPIDER 4445025; KAPPAVIEW KPC01261; KEGG C10208; KNAPSACK C00009380; PUBCHEM CID; Comment: PrecursorMz=253.05011, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 19 89.0396 97 91.019 999 117.0341 119 132.021 800 133.0291 798 135.0083 406 167.0494 100 169.0655 158 180.0575 406 182.0372 94 195.0444 535 196.0523 282 197.0598 122 208.0525 882 209.0606 201 223.0395 982 224.0475 502 225.0553 135 253.0501 461 NAME: Eriodictyol; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 287.05559 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=OXGUCUVFOIWWQJ-HQBVPOQASA-N COLLISIONENERGY: FORMULA: C15H12O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100639; CAS 552-58-9; CHEMSPIDER 389606; KEGG C05631; KNAPSACK C00000960; PUBCHEM CID; Comment: PrecursorMz=287.05559, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 6 65.005 67 107.0147 137 134.0383 97 135.0453 999 151.0033 610 287.0556 182 NAME: Isorhamnetin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 315.0505 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=IKGXIBQEEMLURG-NVPNHPEKSA-N COLLISIONENERGY: FORMULA: C16H12O7 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100640; CAS 480-19-3; CHEMSPIDER 4444973; KEGG C10084; KNAPSACK C00004635; PUBCHEM CID; Comment: PrecursorMz=315.0505, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 107.0136 136 151.0038 163 300.0259 734 315.0505 999 NAME: Kaempferol; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 285.03994 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=IKGXIBQEEMLURG-NVPNHPEKSA-N COLLISIONENERGY: FORMULA: C15H10O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100641; CAS 520-18-3; CHEMSPIDER 4444395; KEGG C05903; KNAPSACK C00004565; PUBCHEM CID; Comment: PrecursorMz=285.03994, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 6 64.9965 57 93.023 84 97.0178 74 119.0343 999 164.9985 486 285.0399 422 NAME: Kaempferide; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 299.05559 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=IKGXIBQEEMLURG-NVPNHPEKSA-N COLLISIONENERGY: FORMULA: C16H12O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100642; CAS 491-54-3; CHEMSPIDER 4444985; KEGG C10098; KNAPSACK C00001060; PUBCHEM CID; Comment: PrecursorMz=299.05559, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 11 63.0257 88 65.0048 59 83.0151 86 107.0147 185 108.0229 51 132.0225 90 151.0041 295 163.0042 81 164.0122 98 284.0333 951 299.0556 999 NAME: Luteolin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 285.03994 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=IKGXIBQEEMLURG-NVPNHPEKSA-N COLLISIONENERGY: FORMULA: C15H10O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100643; CAS 491-70-3; CHEMSPIDER 4444102; KEGG C01514; KNAPSACK C00000674; PUBCHEM CID; Comment: PrecursorMz=285.03994, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 6 107.0141 64 132.0227 60 133.0294 473 151.0033 93 175.0399 58 285.0399 999 NAME: Luteolin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 285.03994 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=IKGXIBQEEMLURG-NVPNHPEKSA-N COLLISIONENERGY: 30 FORMULA: C15H10O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100644; CAS 491-70-3; CHEMSPIDER 4444102; KEGG C01514; KNAPSACK C00000674; PUBCHEM CID; Comment: PrecursorMz=285.03994, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 22 63.0246 20 65.0044 63 83.0138 55 105.0345 29 107.0139 145 121.0287 46 132.0204 61 133.0282 999 143.0498 16 145.0287 15 147.0435 13 149.0236 52 151.0021 93 171.0441 18 174.03 11 175.0391 72 198.0315 18 199.0384 39 201.0176 28 215.0341 14 217.0483 13 285.0399 22 NAME: Pelargonin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 593.15066 PRECURSORTYPE: [M-2H]- INSTRUMENTTYPE: LC-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=NNISLDGFPWIBDF-NGHSNJJFSA-N COLLISIONENERGY: FORMULA: C27H31O15 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100645; CAS 58751-31-8; CHEMSPIDER 390369; KEGG C08725; KNAPSACK C00002387; PUBCHEM CID; Comment: PrecursorMz=593.15066, PrecursorType=[M-2H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 8 147.0095 174 239.0372 93 267.0312 347 268.0381 161 269.047 999 430.0922 116 431.1004 650 593.1506 259 NAME: Quercetin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 301.03485 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=NNISLDGFPWIBDF-NGHSNJJFSA-N COLLISIONENERGY: FORMULA: C15H10O7 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100646; CAS 117-39-5; CHEMSPIDER 4444051; KAPPAVIEW KPC00937; KEGG C00389; KNAPSACK C00004631; PUBCHEM CID; Comment: PrecursorMz=301.03485, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 11 65.005 114 83.0142 94 107.0138 225 121.0301 167 149.0228 61 151.0036 526 160.8948 58 178.999 238 282.9939 52 300.785 62 301.0349 999 NAME: Rhamnetin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 315.0505 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=NNISLDGFPWIBDF-NGHSNJJFSA-N COLLISIONENERGY: FORMULA: C16H12O7 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100647; CAS 90-19-7; CHEMSPIDER 4445008; KEGG C10176; KNAPSACK C00004634; PUBCHEM CID; Comment: PrecursorMz=315.0505, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 10 97.0305 132 121.0295 243 151.0019 99 164.8938 142 165.0185 698 193.0141 90 281.8761 94 300.0289 233 314.915 120 315.0505 999 NAME: Sinigrin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 358.02667 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=CCC(=NOS(O)(=O)=O)SC(O1)C(O)C(O)C(O)C(CO)1 INCHI: InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/t5-,7-,8+,9-,10+/m1/s1 INCHIKEY: InChIKey=NNISLDGFPWIBDF-NGHSNJJFSA-N COLLISIONENERGY: FORMULA: C10H17NO9S2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100648; CAS 534-69-0; CHEMSPIDER 5288338; KEGG C08427; KNAPSACK C00001488; PUBCHEM CID; Comment: PrecursorMz=358.02667, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 5 74.9927 746 79.9592 125 95.9534 690 96.9612 999 358.0267 825 NAME: Cosmosiin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 431.09784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=NNISLDGFPWIBDF-NGHSNJJFSA-N COLLISIONENERGY: FORMULA: C21H20O10 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100649; CAS 578-74-5; CHEMSPIDER 4444290; KEGG C04608; KNAPSACK C00001017; PUBCHEM CID; Comment: PrecursorMz=431.09784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 8 107.0154 56 151.005 71 211.0423 68 239.0378 75 240.046 76 268.0391 999 269.0494 347 431.0978 823 NAME: Rhoifolin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 577.15575 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=NNISLDGFPWIBDF-NGHSNJJFSA-N COLLISIONENERGY: FORMULA: C27H30O14 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100650; CAS 17306-46-6; CHEMSPIDER 4445347; KEGG C12627; KNAPSACK C00004157; PUBCHEM CID; Comment: PrecursorMz=577.15575, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 268.0392 228 269.0467 999 577.1558 730 NAME: Rhoifolin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 577.15575 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=VEJMLLWTNKQWKM-SHYLFXLQSA-N COLLISIONENERGY: 30 FORMULA: C27H30O14 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100651; CAS 17306-46-6; CHEMSPIDER 4445347; KEGG C12627; KNAPSACK C00004157; PUBCHEM CID; Comment: PrecursorMz=577.15575, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 4 268.0381 111 269.0453 999 413.0872 15 577.1558 47 NAME: Baicalin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 445.07711 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=VEJMLLWTNKQWKM-SHYLFXLQSA-N COLLISIONENERGY: FORMULA: C21H18O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100652; CAS 21967-41-9; CHEMSPIDER 58507; KEGG C10025; KNAPSACK C00001024; PUBCHEM CID; Comment: PrecursorMz=445.07711, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 113.0248 124 175.0247 55 269.046 999 445.0771 129 NAME: Keracyanin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 593.15066 PRECURSORTYPE: [M-2H]- INSTRUMENTTYPE: LC-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=VEJMLLWTNKQWKM-SHYLFXLQSA-N COLLISIONENERGY: FORMULA: C27H31O15 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100653; CAS 18719-76-1; CHEMSPIDER 390288; KEGG C08620; KNAPSACK C00002376; PUBCHEM CID; Comment: PrecursorMz=593.15066, PrecursorType=[M-2H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 9 125.0251 54 147.009 66 255.0314 103 256.0382 56 283.0266 93 284.0339 748 285.042 473 299.057 54 593.1506 999 NAME: Keracyanin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 593.15066 PRECURSORTYPE: [M-2H]- INSTRUMENTTYPE: LC-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=VEJMLLWTNKQWKM-SHYLFXLQSA-N COLLISIONENERGY: 30 FORMULA: C27H31O15 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100654; CAS 18719-76-1; CHEMSPIDER 390288; KEGG C08620; KNAPSACK C00002376; PUBCHEM CID; Comment: PrecursorMz=593.15066, PrecursorType=[M-2H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 8 125.0253 54 147.0095 24 257.0472 20 283.0271 39 284.0344 999 285.0423 562 299.0586 61 593.1506 20 NAME: Eriodictyol-7-O-glucoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 449.10841 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=VEJMLLWTNKQWKM-SHYLFXLQSA-N COLLISIONENERGY: FORMULA: C21H22O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100655; CAS 38965-51-4; CHEMSPIDER 16740887; KNAPSACK C00008291; PUBCHEM CID; Comment: PrecursorMz=449.10841, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 9 65.0048 41 83.0151 34 107.0142 141 125.0252 39 135.0453 750 151.0037 915 175.0041 72 287.0558 999 449.1084 169 NAME: Isorhamnetin-3-O-glucoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 477.10332 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=VEJMLLWTNKQWKM-SHYLFXLQSA-N COLLISIONENERGY: FORMULA: C22H22O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100656; CAS 5041-82-7; CHEMSPIDER 4477169; KNAPSACK C00005525; PUBCHEM CID; Comment: PrecursorMz=477.10332, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 11 199.0435 94 242.0267 210 243.034 551 257.0509 180 270.0224 194 271.0299 544 285.0459 330 299.0264 139 314.0474 672 315.0584 131 477.1033 999 NAME: Isorhamnetin-3-O-glucoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 477.10332 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=RTIMYFZVHHPZAG-JXHJNBNASA-N COLLISIONENERGY: 30 FORMULA: C22H22O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100657; CAS 5041-82-7; CHEMSPIDER 4477169; KNAPSACK C00005525; PUBCHEM CID; Comment: PrecursorMz=477.10332, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 13 151.004 40 242.0237 35 243.0302 679 257.0467 296 270.0189 69 271.0255 762 285.0414 663 286.0503 216 299.0214 256 300.0293 138 314.044 999 315.0536 127 477.1033 30 NAME: Isorhamnetin-3-O-rutinoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 623.16123 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=RTIMYFZVHHPZAG-JXHJNBNASA-N COLLISIONENERGY: FORMULA: C28H32O16 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100658; CAS 604-80-8; CHEMSPIDER 4587469; KNAPSACK C00005548; PUBCHEM CID; Comment: PrecursorMz=623.16123, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 9 243.0337 148 255.0341 95 271.0292 250 285.0461 65 299.0244 355 300.0334 314 314.0482 411 315.0552 866 623.1613 999 NAME: Isorhamnetin-3-O-rutinoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 623.16123 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=RTIMYFZVHHPZAG-JXHJNBNASA-N COLLISIONENERGY: 30 FORMULA: C28H32O16 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100659; CAS 604-80-8; CHEMSPIDER 4587469; KNAPSACK C00005548; PUBCHEM CID; Comment: PrecursorMz=623.16123, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 5 299.0211 124 300.0289 153 314.0442 553 315.052 999 623.1613 97 NAME: Robinin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 739.20857 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=RTIMYFZVHHPZAG-JXHJNBNASA-N COLLISIONENERGY: FORMULA: C33H40O19 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100660; CAS 301-19-9; CHEMSPIDER 4445010; KEGG C10178; KNAPSACK C00005226; PUBCHEM CID; Comment: PrecursorMz=739.20857, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 7 255.0327 95 283.0276 363 284.036 448 285.0446 370 430.0951 139 593.1529 999 739.2086 817 NAME: Robinin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 739.20857 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=RTIMYFZVHHPZAG-JXHJNBNASA-N COLLISIONENERGY: 30 FORMULA: C33H40O19 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100661; CAS 301-19-9; CHEMSPIDER 4445010; KEGG C10178; KNAPSACK C00005226; PUBCHEM CID; Comment: PrecursorMz=739.20857, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 7 283.0266 33 284.0338 107 285.0416 143 430.0913 92 431.0996 27 593.1514 999 739.2086 28 NAME: Kaempferol-3-O-glucoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 447.09276 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=RTIMYFZVHHPZAG-JXHJNBNASA-N COLLISIONENERGY: FORMULA: C21H20O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100662; CAS 480-10-4; CHEMSPIDER 4445311; KEGG C12249; KNAPSACK C00005138; PUBCHEM CID; Comment: PrecursorMz=447.09276, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 9 183.048 103 211.0434 55 227.0374 921 255.033 985 256.0425 94 284.0357 816 285.0455 372 447.0928 999 447.6235 54 NAME: Kaempferol-3-O-glucoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 447.09276 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=PCXILZGGAZMMMY-UPCDGGJSSA-N COLLISIONENERGY: 30 FORMULA: C21H20O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100663; CAS 480-10-4; CHEMSPIDER 4445311; KEGG C12249; KNAPSACK C00005138; PUBCHEM CID; Comment: PrecursorMz=447.09276, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 15 151.0036 21 163.004 10 211.0401 13 227.0345 641 228.0424 15 229.0512 43 239.0348 12 255.029 999 255.2883 13 255.429 26 256.0391 142 257.0477 34 284.0327 744 285.0419 219 447.0928 10 NAME: Kaempferol-3-O-rutinoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 593.15066 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=PCXILZGGAZMMMY-UPCDGGJSSA-N COLLISIONENERGY: FORMULA: C27H30O15 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100664; CAS 17650-84-9; CHEMSPIDER 4477257; KNAPSACK C00005169; PUBCHEM CID; Comment: PrecursorMz=593.15066, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 7 227.0383 193 229.0544 99 255.0336 387 257.0503 73 284.0364 647 285.0443 836 593.1506 999 NAME: Kaempferol-3-O-rutinoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 593.15066 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=PCXILZGGAZMMMY-UPCDGGJSSA-N COLLISIONENERGY: 30 FORMULA: C27H30O15 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100665; CAS 17650-84-9; CHEMSPIDER 4477257; KNAPSACK C00005169; PUBCHEM CID; Comment: PrecursorMz=593.15066, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 4 255.0305 82 284.0322 783 285.0406 999 593.1506 107 NAME: Kaempferol-7-O-neohesperidoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 593.15066 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=PCXILZGGAZMMMY-UPCDGGJSSA-N COLLISIONENERGY: FORMULA: C27H30O15 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100666; CAS 17353-03-6; CHEMSPIDER 4588328; KNAPSACK C00005197; PUBCHEM CID; Comment: PrecursorMz=593.15066, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 151.0044 77 284.0347 127 285.0424 999 593.1506 522 NAME: Kaempferol-7-O-neohesperidoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 593.15066 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=PCXILZGGAZMMMY-UPCDGGJSSA-N COLLISIONENERGY: 30 FORMULA: C27H30O15 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100667; CAS 17353-03-6; CHEMSPIDER 4588328; KNAPSACK C00005197; PUBCHEM CID; Comment: PrecursorMz=593.15066, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 7 151.0039 30 284.0338 137 285.0414 999 285.3139 11 285.4634 20 286.0458 12 593.1506 17 NAME: Homoorientin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 447.09276 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=PCXILZGGAZMMMY-UPCDGGJSSA-N COLLISIONENERGY: FORMULA: C21H20O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100668; CAS 4261-42-1; CHEMSPIDER 102753; KEGG C01821; KNAPSACK C00001055; PUBCHEM CID; Comment: PrecursorMz=447.09276, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 14 133.0302 306 163.0047 72 175.0408 64 284.035 127 285.0431 241 297.0429 405 298.051 305 299.0592 249 311.0582 110 327.053 999 339.0535 132 357.0641 785 429.0859 109 447.0928 949 NAME: Luteolin-7-O-glucoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 447.09276 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=VPXQDSQTNRAFDT-QXSVNXTDSA-N COLLISIONENERGY: FORMULA: C21H20O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100669; CAS 5373-11-5; CHEMSPIDER 4444241; KEGG C03951; KNAPSACK C00004266; PUBCHEM CID; Comment: PrecursorMz=447.09276, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 9 107.0145 52 133.03 68 151.0047 72 199.0414 30 227.0359 39 256.0395 60 284.0346 655 285.0419 999 447.0928 820 NAME: Myricitrin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 463.08767 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=VPXQDSQTNRAFDT-QXSVNXTDSA-N COLLISIONENERGY: FORMULA: C21H20O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100670; CAS 17912-87-7; CHEMSPIDER 4444992; KEGG C10108; KNAPSACK C00005730; PUBCHEM CID; Comment: PrecursorMz=463.08767, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 14 124.0176 40 137.0254 37 151.0051 87 179.0003 83 214.0292 99 242.0248 79 243.0329 73 259.0279 109 270.0205 86 271.0272 471 287.0227 298 316.024 999 317.0337 229 463.0877 784 NAME: Prunin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 433.11349 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=VPXQDSQTNRAFDT-QXSVNXTDSA-N COLLISIONENERGY: FORMULA: C21H22O10 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100671; CAS 529-55-5; CHEMSPIDER 83766; KEGG C09099; KNAPSACK C00000998; PUBCHEM CID; Comment: PrecursorMz=433.11349, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 9 65.0047 32 83.0148 34 93.0355 50 107.0144 104 119.0503 327 151.0035 390 177.0194 48 271.0612 999 433.1135 76 NAME: Callistephin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 431.09784 PRECURSORTYPE: [M-2H]- INSTRUMENTTYPE: LC-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=VPXQDSQTNRAFDT-QXSVNXTDSA-N COLLISIONENERGY: FORMULA: C21H21O10 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100672; CAS 47684-27-5; CHEMSPIDER 391782; KEGG C12137; KNAPSACK C00006630; PUBCHEM CID; Comment: PrecursorMz=431.09784, PrecursorType=[M-2H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 12 147.0082 195 148.0172 85 195.0465 73 196.0528 52 211.0396 68 224.0474 100 239.0361 102 240.044 75 241.0509 94 268.0385 674 269.0459 999 431.0978 440 NAME: Puerarin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 415.10293 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=VPXQDSQTNRAFDT-QXSVNXTDSA-N COLLISIONENERGY: FORMULA: C21H20O9 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100673; CAS 3681-99-0; CHEMSPIDER 4445119; KEGG C10524; KNAPSACK C00006094; PUBCHEM CID; Comment: PrecursorMz=415.10293, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 9 133.0313 81 222.0722 67 223.0791 74 224.0512 55 253.055 56 267.0684 999 277.055 146 295.0638 650 415.1029 716 NAME: Peltatoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 595.12993 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=VPXQDSQTNRAFDT-QXSVNXTDSA-N COLLISIONENERGY: FORMULA: C26H28O16 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100674; CAS 23284-18-6; CHEMSPIDER 4588367; PUBCHEM CID; Comment: PrecursorMz=595.12993, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 24 107.0159 12 121.0314 11 151.0051 93 163.0054 17 179.0008 56 211.0429 10 226.0285 11 227.0388 18 243.0331 69 254.0257 20 255.0331 196 271.0275 379 272.0367 20 273.0445 12 283.0284 12 299.025 15 300.0302 829 300.4638 14 301.0395 418 343.0499 15 595.1299 999 595.5206 11 595.7397 18 596.1514 15 NAME: Peltatoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 595.12993 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=MYTOWJLGBGQJFW-DJSWZIGGSA-N COLLISIONENERGY: 30 FORMULA: C26H28O16 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100675; CAS 23284-18-6; CHEMSPIDER 4588367; PUBCHEM CID; Comment: PrecursorMz=595.12993, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 10 151.0038 52 178.9984 51 255.0304 39 271.0256 69 300.0273 999 300.304 12 300.4604 25 301.0369 537 343.047 18 595.1299 115 NAME: Hyperoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 463.08767 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=MYTOWJLGBGQJFW-DJSWZIGGSA-N COLLISIONENERGY: FORMULA: C21H20O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100676; CAS 482-36-0; CHEMSPIDER 4444962; KEGG C10073; KNAPSACK C00005372; PUBCHEM CID; Comment: PrecursorMz=463.08767, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 9 151.005 112 179 56 227.0372 63 243.0327 182 255.0325 326 271.0274 696 300.0293 999 301.039 449 463.0877 780 NAME: Hirsutrin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 463.08767 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=MYTOWJLGBGQJFW-DJSWZIGGSA-N COLLISIONENERGY: FORMULA: C21H20O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100677; CAS 482-35-9; CHEMSPIDER 4444361; KEGG C05623; KNAPSACK C00005373; PUBCHEM CID; Comment: PrecursorMz=463.08767, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 7 151.005 118 243.0328 185 255.0325 342 271.0276 729 300.0299 999 301.0388 520 463.0877 793 NAME: Quercetin 3-(6-O-acetyl-beta-glucoside); LC-ESI-QTOF; MS2; CE PRECURSORMZ: 505.09824 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=MYTOWJLGBGQJFW-DJSWZIGGSA-N COLLISIONENERGY: FORMULA: C23H22O13 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100678; CAS 54542-51-7; KNAPSACK C00005955; Comment: PrecursorMz=505.09824, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 9 151.0056 107 179.0012 55 227.0382 56 243.0334 175 255.0335 327 271.0279 710 300.0304 999 301.0402 423 505.0982 868 NAME: Quercitrin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 447.09276 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=MYTOWJLGBGQJFW-DJSWZIGGSA-N COLLISIONENERGY: FORMULA: C21H20O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100679; CAS 522-12-3; CHEMSPIDER 4444112; KEGG C01750; KNAPSACK C00005374; PUBCHEM CID; Comment: PrecursorMz=447.09276, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 8 151.0051 194 179.0007 93 243.0323 199 255.0327 371 271.0276 726 300.0298 999 301.0385 766 447.0928 900 NAME: Daidzin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 415.10293 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=MYTOWJLGBGQJFW-DJSWZIGGSA-N COLLISIONENERGY: FORMULA: C21H20O9 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100680; CAS 552-66-9; CHEMSPIDER 97088; KEGG C10216; KNAPSACK C00002518; PUBCHEM CID; Comment: PrecursorMz=415.10293, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 11 132.0217 106 135.0087 55 195.046 164 223.0403 291 224.0491 75 251.0357 179 252.0435 999 253.0517 281 267.0679 98 295.062 68 415.1029 633 NAME: Glycyrrhizin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 821.39597 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=APFDGFTWPXUJGF-UPCDGGJSSA-N COLLISIONENERGY: FORMULA: C42H62O16 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100681; CAS 1405-86-3; CHEMSPIDER 14263; KEGG C02284; KNAPSACK C00003522; PUBCHEM CID; Comment: PrecursorMz=821.39597, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 113.0256 133 193.0373 106 351.0596 234 821.396 999 NAME: Glycyrrhizin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 821.39597 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=APFDGFTWPXUJGF-UPCDGGJSSA-N COLLISIONENERGY: 30 FORMULA: C42H62O16 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100682; CAS 1405-86-3; CHEMSPIDER 14263; KEGG C02284; KNAPSACK C00003522; PUBCHEM CID; Comment: PrecursorMz=821.39597, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 3 193.0346 74 351.0559 310 821.396 999 NAME: Capsaicin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 304.19128 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=APFDGFTWPXUJGF-UPCDGGJSSA-N COLLISIONENERGY: FORMULA: C18H27NO3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100683; CAS 404-86-4; CHEMSPIDER 1265957; KEGG C06866; PUBCHEM CID; Comment: PrecursorMz=304.19128, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 2 168.1418 999 304.1913 135 NAME: Dihydrocapsaicin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 306.20693 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=APFDGFTWPXUJGF-UPCDGGJSSA-N COLLISIONENERGY: FORMULA: C18H29NO3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100684; CAS 19408-84-5; CHEMSPIDER 97096; PUBCHEM CID; Comment: PrecursorMz=306.20693, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 2 170.1565 999 306.2069 78 NAME: 4-Coumaric acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 163.03954 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=APFDGFTWPXUJGF-UPCDGGJSSA-N COLLISIONENERGY: FORMULA: C9H8O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100685; CAS 501-98-4; CHEMSPIDER 553148; KAPPAVIEW KPC00195; KEGG C00811; KNAPSACK C00000580;C00000152; PUBCHEM CID; Comment: PrecursorMz=163.03954, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 93.0354 55 119.0495 999 119.3241 52 163.0395 185 NAME: Rosmarinic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 359.07671 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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(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=APFDGFTWPXUJGF-UPCDGGJSSA-N COLLISIONENERGY: FORMULA: C18H16O8 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100686; CAS 20283-92-5; CHEMSPIDER 555067; KEGG C01850; KNAPSACK C00002770; PUBCHEM CID; Comment: PrecursorMz=359.07671, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 9 72.9944 155 123.0454 126 132.0219 53 133.0297 306 135.0452 253 161.0243 999 179.0356 175 197.0456 269 359.0767 185 NAME: (+)-Catechin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 289.07123 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=ZJOAKTKXOWGFSP-SZWKDZKVSA-N COLLISIONENERGY: FORMULA: C15H14O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100687; CAS 154-23-4; CHEMSPIDER 8711; KEGG C06562; KNAPSACK C00000947; PUBCHEM CID; Comment: PrecursorMz=289.07123, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 14 97.0303 122 109.0301 432 121.0298 101 123.0456 418 125.025 262 137.0252 168 151.0406 172 161.0617 93 179.0358 109 187.0411 96 203.0718 236 205.0515 194 245.0828 360 289.0712 999 NAME: (+)-Epicatechin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 289.07123 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=ZJOAKTKXOWGFSP-SZWKDZKVSA-N COLLISIONENERGY: FORMULA: C15H14O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100688; CAS 35323-91-2; CHEMSPIDER 158494; KAPPAVIEW KPC00503; KEGG C09728; KNAPSACK C00000957; PUBCHEM CID; Comment: PrecursorMz=289.07123, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 14 97.0302 126 109.0299 466 121.0301 110 123.0456 422 125.0251 276 137.0249 179 151.0406 171 161.0616 110 179.0357 112 187.0406 91 203.072 249 205.0519 203 245.083 362 289.0712 999 NAME: (-)-Epicatechin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 289.07123 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=ZJOAKTKXOWGFSP-SZWKDZKVSA-N COLLISIONENERGY: FORMULA: C15H14O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100689; CAS 490-46-0; CHEMSPIDER 65230; KAPPAVIEW KPC00503; KEGG C09727; KNAPSACK C00000956; PUBCHEM CID; Comment: PrecursorMz=289.07123, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 26 81.0353 56 83.015 72 93.0355 51 95.051 73 97.0299 127 109.0298 448 121.0298 108 122.0374 78 123.0455 403 125.0248 262 135.0451 52 137.0248 160 149.0249 85 151.0403 168 159.0451 70 161.0612 88 164.0119 59 165.0196 70 179.0356 107 187.041 94 188.0487 72 203.0721 251 205.052 190 221.0833 79 245.0828 364 289.0712 999 NAME: Procyanidin B2; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 577.13462 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=ZJOAKTKXOWGFSP-SZWKDZKVSA-N COLLISIONENERGY: FORMULA: C30H26O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100690; CAS 29106-49-8; CHEMSPIDER 109417; KNAPSACK C00009077; PUBCHEM CID; Comment: PrecursorMz=577.13462, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 17 109.0301 129 123.0455 108 125.0248 902 137.025 191 151.0403 134 161.0246 289 175.0401 108 203.0726 130 205.051 98 245.0771 180 255.0318 92 287.058 121 289.0732 844 407.0789 784 425.0889 472 451.1036 172 577.1346 999 NAME: Procyanidin B1; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 577.13462 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=ZJOAKTKXOWGFSP-SZWKDZKVSA-N COLLISIONENERGY: FORMULA: C30H26O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100691; CAS 20315-25-7; CHEMSPIDER 9425166; KNAPSACK C00009075; PUBCHEM CID; Comment: PrecursorMz=577.13462, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 16 109.0306 126 123.0457 100 125.025 914 137.0251 188 151.0413 124 161.0254 297 175.0413 91 203.0722 126 205.0522 106 245.0832 209 287.0585 131 289.0739 850 407.0797 750 425.0901 396 451.1057 173 577.1346 999 NAME: NADH; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 664.11697 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)=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=ZJOAKTKXOWGFSP-SZWKDZKVSA-N COLLISIONENERGY: FORMULA: C21H29N7O14P2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100692; CAS 58-68-4; CHEMSPIDER 388299; KEGG C00004; PUBCHEM CID; Comment: PrecursorMz=664.11697, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 27 78.9603 763 96.972 158 134.0497 562 158.9254 275 211.0022 224 272.9626 158 312.9555 390 346.0578 274 408.0104 125 430.006 207 448.0127 492 463.972 120 485.9635 581 490.0278 175 527.965 184 540.0659 134 541.0693 386 542.0636 158 542.0909 144 557.9946 197 663.135 146 663.4788 291 663.527 261 663.9124 134 664.0099 999 664.1169 706 664.4997 141 NAME: NADH; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 664.11697 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)=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=GQZDMSIXKBSDIE-VYWZMOGCSA-N COLLISIONENERGY: 30 FORMULA: C21H29N7O14P2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100693; CAS 58-68-4; CHEMSPIDER 388299; KEGG C00004; PUBCHEM CID; Comment: PrecursorMz=664.11697, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 26 78.9632 488 96.9696 188 134.0517 836 158.935 220 211.0079 123 272.9724 332 273.9734 123 312.9608 390 328.0609 120 328.9352 124 346.0602 310 370.7375 139 371.7307 230 372.7241 447 373.7275 444 374.7275 317 375.7277 332 376.7281 218 377.7244 138 397.028 130 408.0316 213 430.0064 379 448.0157 999 485.987 414 490.0321 562 664.5071 147 NAME: Urocanic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 137.03513 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=GQZDMSIXKBSDIE-VYWZMOGCSA-N COLLISIONENERGY: FORMULA: C6H6N2O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100694; CAS 104-98-3; CHEMSPIDER 643824; KEGG C00785; PUBCHEM CID; Comment: PrecursorMz=137.03513, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 2 93.0457 999 137.0351 224 NAME: N-Acetylneuraminic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 308.09818 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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([H])(O1)C(NC(C)=O)C(O)CC(O)(C(O)=O)1 INCHI: InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1 INCHIKEY: InChIKey=GQZDMSIXKBSDIE-VYWZMOGCSA-N COLLISIONENERGY: FORMULA: C11H19NO9 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100695; CAS 131-48-6; CHEMSPIDER 388337; KAPPAVIEW KPC00806; KEGG C00270; KNAPSACK C00019584; PUBCHEM CID; Comment: PrecursorMz=308.09818, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 87.0093 999 98.0612 178 170.0458 166 308.0982 140 NAME: 2'-Deoxyguanosine 5'-monophosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 346.05528 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=NXBYDDNSZRJOFU-LHSMGOMTSA-N COLLISIONENERGY: FORMULA: C10H14N5O7P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100696; CAS 902-04-5; CHEMSPIDER 58570; KEGG C00362; KNAPSACK C00019356; PUBCHEM CID; Comment: PrecursorMz=346.05528, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 5 78.9598 999 96.97 158 133.0154 145 150.0415 171 346.0553 416 NAME: alpha-D-(+)-mannose 1-phosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 259.02192 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)=O INCHI: InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6-/m1/s1 INCHIKEY: InChIKey=NXBYDDNSZRJOFU-LHSMGOMTSA-N COLLISIONENERGY: FORMULA: C6H13O9P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100697; CAS 15978-07-1; CHEMSPIDER 388412; KEGG C00636; KNAPSACK C00007389; PUBCHEM CID; Comment: PrecursorMz=259.02192, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 78.9599 773 96.9697 999 259.0219 316 NAME: Pyridoxal 5-phosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 246.01677 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=NXBYDDNSZRJOFU-LHSMGOMTSA-N COLLISIONENERGY: FORMULA: C8H10NO6P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100698; CAS 54-47-7; CHEMSPIDER 1022; KAPPAVIEW KPC00926; KEGG C00018; KNAPSACK C00007503; PUBCHEM CID; Comment: PrecursorMz=246.01677, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 78.9597 709 96.9695 999 246.0168 133 NAME: Pyridoxal; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 166.05044 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=NXBYDDNSZRJOFU-LHSMGOMTSA-N COLLISIONENERGY: FORMULA: C8H9NO3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100699; CAS 66-72-8; CHEMSPIDER 1021; KEGG C00250; KNAPSACK C00007509; PUBCHEM CID; Comment: PrecursorMz=166.05044, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 108.0449 999 136.0404 482 138.0553 888 166.0504 801 NAME: L-Saccharopine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 275.12433 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=NXBYDDNSZRJOFU-LHSMGOMTSA-N COLLISIONENERGY: FORMULA: C11H20N2O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100700; CAS 997-68-2; CHEMSPIDER 141086; KAPPAVIEW KPC00957; KEGG C00449; KNAPSACK C00007227; PUBCHEM CID; Comment: PrecursorMz=275.12433, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 5 145.0972 192 196.0976 238 213.1231 123 257.113 999 275.1243 245 NAME: D-(+)-Cellotriose; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 503.16123 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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]([C@@H](CO)3)[C@H](O)[C@@H](O)[C@@H](O3)O[C@H]([C@@H](CO)2)[C@H](O)[C@@H](O)[C@H](O)O2 INCHI: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+/m1/s1 INCHIKEY: InChIKey=NXBYDDNSZRJOFU-LHSMGOMTSA-N COLLISIONENERGY: FORMULA: C18H32O16 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100702; CAS 33404-34-1; CHEMSPIDER 389778; KEGG C06219; PUBCHEM CID; Comment: PrecursorMz=503.16123, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 23 59.0164 59 71.0165 221 73.0318 330 81.0371 36 83.0153 88 85.0315 46 87.0111 34 89.0268 97 97.0316 309 101.0265 525 113.0271 105 115.0412 62 119.038 38 125.0271 47 143.0374 146 161.0479 999 179.059 243 221.0714 59 263.0825 66 341.117 177 383.1283 33 425.1367 78 503.1612 40 NAME: D-Sorbitol; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 181.07123 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=LNNJBNAGXRYVCJ-VYWZMOGCSA-N COLLISIONENERGY: FORMULA: C6H14O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100703; CAS 50-70-4; CHEMSPIDER 5576; KEGG C00794; KNAPSACK C00001173; PUBCHEM CID; Comment: PrecursorMz=181.07123, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 10 59.0155 136 71.0152 511 73.0307 166 85.0307 86 89.0248 234 101.0241 417 113.0243 54 119.0344 43 163.0601 55 181.0712 999 NAME: Dulcitol; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 181.07123 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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 INCHIKEY: InChIKey=LNNJBNAGXRYVCJ-VYWZMOGCSA-N COLLISIONENERGY: FORMULA: C6H14O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100704; CAS 608-66-2; CHEMSPIDER 11357; KEGG C01697; KNAPSACK C00001160; PUBCHEM CID; Comment: PrecursorMz=181.07123, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 12 59.0154 125 71.0147 423 73.0311 91 83.0157 63 85.0301 101 89.0254 208 101.0245 686 113.0233 46 119.0354 79 131.0336 34 163.0616 117 181.0712 999 NAME: Maltitol; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 343.12406 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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([H])(C(O)CO)OC(O1)C(O)C(O)C(O)C(CO)1 INCHI: InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1 INCHIKEY: InChIKey=LNNJBNAGXRYVCJ-VYWZMOGCSA-N COLLISIONENERGY: FORMULA: C12H24O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100705; CAS 585-88-6; CHEMSPIDER 432001; PUBCHEM CID; Comment: PrecursorMz=343.12406, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 11 59.0154 492 71.015 799 85.0299 122 89.0247 747 101.0247 694 113.0245 359 119.0352 293 143.0341 102 161.0456 144 179.0564 575 343.1241 999 NAME: Maltotriose; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 503.16123 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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(CO)3)C(O)C(O)C(O3)OC(C(CO)2)C(O)C(O)C(O)O2 INCHI: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1 INCHIKEY: InChIKey=YVZKSYNNHASHOV-IHJPYWPOSA-N COLLISIONENERGY: FORMULA: C18H32O16 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100706; CAS 1109-28-0; CHEMSPIDER 388669; KAPPAVIEW KPC00756; KEGG C01835; PUBCHEM CID; Comment: PrecursorMz=503.16123, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 25 59.0151 143 71.0147 342 73.0301 352 81.0348 43 83.0136 90 85.0297 56 87.0095 33 89.0244 191 97.0291 269 101.0241 656 113.0235 161 115.0373 70 119.034 72 125.0232 55 131.033 51 143.0343 147 161.0447 999 179.0545 410 221.0663 319 263.0761 87 281.0847 109 341.1081 187 383.1171 216 425.1253 87 503.1612 40 NAME: Homogentisic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 167.03446 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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(O)ccc(O)1 INCHI: InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) INCHIKEY: InChIKey=YVZKSYNNHASHOV-IHJPYWPOSA-N COLLISIONENERGY: FORMULA: C8H8O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100707; CAS 451-13-8; CHEMSPIDER 759; KAPPAVIEW KPC00599; KEGG C00544; KNAPSACK C00007309; PUBCHEM CID; Comment: PrecursorMz=167.03446, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 108.0212 196 122.0368 589 123.0444 999 167.0345 90 NAME: D-Gluconic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 195.0505 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)C(O)=O INCHI: InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13) INCHIKEY: InChIKey=YVZKSYNNHASHOV-IHJPYWPOSA-N COLLISIONENERGY: FORMULA: C6H12O7 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100708; CAS 526-95-4; CHEMSPIDER 10240; KAPPAVIEW KPC00558; KEGG C00257; KNAPSACK C00007303; PUBCHEM CID; Comment: PrecursorMz=195.0505, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 9 59.0153 71 71.0149 84 75.0096 776 85.0304 81 87.0081 151 99.0085 247 129.0188 542 177.0404 51 195.0505 999 NAME: DL-Glyceraldehyde 3-phosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 168.99023 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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([H])(O)COP(O)(O)=O INCHI: InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8) INCHIKEY: InChIKey=YVZKSYNNHASHOV-IHJPYWPOSA-N COLLISIONENERGY: FORMULA: C3H7O6P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100709; CAS 591-59-3; CHEMSPIDER 709; KEGG C00118; KNAPSACK C00007285; PUBCHEM CID; Comment: PrecursorMz=168.99023, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 16 78.96 640 79.3471 11 96.8608 11 96.9053 10 96.9364 13 96.9696 999 97.0702 13 97.145 15 97.4832 11 97.8412 12 97.9124 12 98.0524 14 98.1009 11 98.9025 11 150.983 58 168.9902 21 NAME: UDP-beta-L-rhamnose; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 549.0523 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=3)NC(=O)N(C3)C(O1)C(O)C(O)C(COP(O)(=O)OP(O)(=O)OC(O2)C(O)C(O)C(O)C(C)2)1 INCHI: InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/t5-,6+,8-,9+,10+,11+,12+,13+,14+/m0/s1 INCHIKEY: InChIKey=YVZKSYNNHASHOV-IHJPYWPOSA-N COLLISIONENERGY: FORMULA: C15H24N2O16P2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100710; CAS 1955-26-6; CHEMSPIDER 167268; KEGG C02199; PUBCHEM CID; Comment: PrecursorMz=549.0523, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 14 78.9601 504 96.97 143 111.02 200 158.9256 499 174.9791 31 176.9365 35 211 29 225.0176 25 272.9575 166 305.0035 104 323.0289 204 384.9846 185 402.9948 335 549.0523 999 NAME: UDP-xylose; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 535.03666 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=3)NC(=O)N(C3)C(O1)C(O)C(O)C(COP(O)(=O)OP(O)(=O)OC(O2)C(O)C(O)C(O)C2)1 INCHI: InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t5-,6-,8+,9-,10-,11-,12-,13-/m1/s1 INCHIKEY: InChIKey=YVZKSYNNHASHOV-IHJPYWPOSA-N COLLISIONENERGY: FORMULA: C14H22N2O16P2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100711; CAS 3616-06-6; CHEMSPIDER 18152; KEGG C00190; PUBCHEM CID; Comment: PrecursorMz=535.03666, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 16 78.9604 724 96.9706 463 111.0208 123 138.9814 53 150.981 52 158.9264 224 174.9811 22 192.9918 32 211.0032 196 272.9583 93 280.025 55 290.9695 59 305.0214 29 323.0301 999 384.9874 91 535.0367 794 NAME: (S)-3-Amino-5-methylhexanoic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 144.10247 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=OZVKYBCQBZVIMQ-UFMFXXDWSA-N COLLISIONENERGY: FORMULA: C7H15NO2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100712; CAS 96386-92-4; CHEMSPIDER 2042253; PUBCHEM CID; Comment: PrecursorMz=144.10247, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 2 143.8994 240 144.1025 999 NAME: (3S)-3,7-diaminoheptanoic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 159.11337 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=OZVKYBCQBZVIMQ-UFMFXXDWSA-N COLLISIONENERGY: FORMULA: C7H16N2O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100713; CAS 13184-41-3; CHEMSPIDER 2042257; PUBCHEM CID; Comment: PrecursorMz=159.11337, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 141.8911 436 158.8933 999 159.1134 368 159.8937 105 NAME: R-3-Amino-5-(methylthio)pentanoic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 162.0589 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=OZVKYBCQBZVIMQ-UFMFXXDWSA-N COLLISIONENERGY: FORMULA: C6H13NO2S RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100714; CAS 75946-25-7; PUBCHEM CID; Comment: PrecursorMz=162.0589, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 7 70.067 55 114.0547 410 144.89 393 145.892 92 161.8925 999 162.0589 207 162.8924 144 NAME: (R)-3-Amino-4-phenylbutyric acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 178.08682 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=OZVKYBCQBZVIMQ-UFMFXXDWSA-N COLLISIONENERGY: FORMULA: C10H13NO2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100715; CAS 145149-50-4; Comment: PrecursorMz=178.08682, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 5 86.0257 75 91.0554 283 117.0706 999 177.8601 296 178.0868 596 NAME: L-beta-Homoproline; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 128.07117 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=OZVKYBCQBZVIMQ-UFMFXXDWSA-N COLLISIONENERGY: FORMULA: C6H11NO2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100716; CAS 56633-75-1; CHEMSPIDER 2042269; PUBCHEM CID; Comment: PrecursorMz=128.07117, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 1 128.0712 999 NAME: (R)-3-Amino-4-hydroxybutyric acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 118.05044 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=OZVKYBCQBZVIMQ-UFMFXXDWSA-N COLLISIONENERGY: FORMULA: C4H9NO3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100717; CAS 16504-56-6; CHEMSPIDER 1236878; PUBCHEM CID; Comment: PrecursorMz=118.05044, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 5 72.0478 157 74.0623 102 83.0161 157 100.0414 389 118.0504 999 NAME: (S)-3-Amino-4-hydroxybutyric acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 118.05044 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=XNBLTQLHTRUTIP-CNAMEZOPSA-N COLLISIONENERGY: FORMULA: C4H9NO3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100718; CAS 16504-57-7; Comment: PrecursorMz=118.05044, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 5 72.0472 117 74.0601 110 83.0148 93 100.0403 225 118.0504 999 NAME: L-beta-Homotryptophan; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 217.09772 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=XNBLTQLHTRUTIP-CNAMEZOPSA-N COLLISIONENERGY: FORMULA: C12H14N2O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100719; CAS 192003-01-3; CHEMSPIDER 2042277; PUBCHEM CID; Comment: PrecursorMz=217.09772, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 156.0819 999 157.0767 271 200.0708 150 217.0977 842 NAME: L-beta-Homotyrosine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 194.08174 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=XNBLTQLHTRUTIP-CNAMEZOPSA-N COLLISIONENERGY: FORMULA: C10H13NO3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100720; CHEMSPIDER 2042281; NIKKAJI J57.553D; PUBCHEM CID; Comment: PrecursorMz=194.08174, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 133.0657 999 134.0617 133 194.0817 920 NAME: L-beta-Homovaline; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 130.08682 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=XNBLTQLHTRUTIP-CNAMEZOPSA-N COLLISIONENERGY: FORMULA: C6H13NO2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100721; CAS 219310-09-5; CHEMSPIDER 2042285; KEGG C02486; PUBCHEM CID; Comment: PrecursorMz=130.08682, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 59.0152 32 129.8702 71 130.0868 999 NAME: L-beta-Homothreonine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 132.06609 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=XNBLTQLHTRUTIP-CNAMEZOPSA-N COLLISIONENERGY: FORMULA: C5H11NO3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100722; CAS 192003-00-2; CHEMSPIDER 2042274; PUBCHEM CID; Comment: PrecursorMz=132.06609, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 71.0513 115 86.0615 217 114.0553 174 132.0661 999 NAME: Pyridoxal 5-phosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 246.01677 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=XNBLTQLHTRUTIP-CNAMEZOPSA-N COLLISIONENERGY: FORMULA: C8H10NO6P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100723; CAS 54-47-7; CHEMSPIDER 1022; KAPPAVIEW KPC00926; KEGG C00018; KNAPSACK C00007503; PUBCHEM CID; Comment: PrecursorMz=246.01677, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 78.96 689 96.9697 999 246.0168 119 NAME: Phosphoenolpyruvic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 166.97458 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)=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=MFJUBYIWHUWRJW-AXPJNKMQSA-N COLLISIONENERGY: FORMULA: C3H5O6P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100724; CAS 138-08-9; CHEMSPIDER 980; KEGG C00074; KNAPSACK C00000798; PUBCHEM CID; Comment: PrecursorMz=166.97458, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 78.9339 999 148.9588 97 166.9746 98 NAME: L-Homoserine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 118.05044 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=MFJUBYIWHUWRJW-AXPJNKMQSA-N COLLISIONENERGY: FORMULA: C4H9NO3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100726; CAS 672-15-1; CHEMSPIDER 12126; KAPPAVIEW KPC00601; KEGG C00263; KNAPSACK C00001366; PUBCHEM CID; Comment: PrecursorMz=118.05044, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 5 72.047 93 99.0064 138 100.0401 592 116.0372 51 118.0504 999 NAME: D-(-)-Quinic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 191.05559 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)(C1)C[C@@H](O)[C@@H](O)[C@H](O)1 INCHI: InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1 INCHIKEY: InChIKey=MFJUBYIWHUWRJW-AXPJNKMQSA-N COLLISIONENERGY: FORMULA: C7H12O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100727; CAS 77-95-2; CHEMSPIDER 6262; KEGG C00296; KNAPSACK C00001201; PUBCHEM CID; Comment: PrecursorMz=191.05559, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 85.0301 262 93.0353 93 191.0556 999 NAME: D-(+)-Pantothenic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 218.10287 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=MFJUBYIWHUWRJW-AXPJNKMQSA-N COLLISIONENERGY: FORMULA: C9H17NO5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100728; CAS 79-83-4; CHEMSPIDER 6361; KAPPAVIEW KPC00867; KEGG C00864; KNAPSACK C00001550; PUBCHEM CID; Comment: PrecursorMz=218.10287, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 6 71.0153 94 71.0514 275 88.041 999 99.0458 95 146.0824 626 218.1029 519 NAME: L-2-Aminoadipic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 160.061 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=MFJUBYIWHUWRJW-AXPJNKMQSA-N COLLISIONENERGY: FORMULA: C6H11NO4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100729; CAS 1118-90-7; CHEMSPIDER 83182; KAPPAVIEW KPC00658; KEGG C00956; KNAPSACK C00007393; PUBCHEM CID; Comment: PrecursorMz=160.061, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 5 98.0598 222 116.0714 820 142.0505 668 160.061 999 160.8423 781 NAME: 6-Hydroxynicotinic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 138.01914 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=MFJUBYIWHUWRJW-AXPJNKMQSA-N COLLISIONENERGY: FORMULA: C6H5NO3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100730; CAS 5006-66-6; CHEMSPIDER 65756; KEGG C01020; KNAPSACK C00007415; PUBCHEM CID; Comment: PrecursorMz=138.01914, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 2 94.0297 999 138.0191 189 NAME: Xanthosine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 283.06788 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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(=O)NC(=O)2 INCHI: InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 INCHIKEY: InChIKey=NHYZSWZDJSUGSF-CVLINWSISA-N COLLISIONENERGY: FORMULA: C10H12N4O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100731; CAS 146-80-5; CHEMSPIDER 58484; KAPPAVIEW KPC01094; KEGG C01762; KNAPSACK C00007221; PUBCHEM CID; Comment: PrecursorMz=283.06788, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 108.0208 243 151.0257 999 283.0679 223 NAME: (S)-(+)-Citramailc acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 147.02937 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=NHYZSWZDJSUGSF-CVLINWSISA-N COLLISIONENERGY: FORMULA: C5H8O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100732; CAS 6236-09-5; CHEMSPIDER 390304; KEGG C02614; KNAPSACK C00001181; PUBCHEM CID; Comment: PrecursorMz=147.02937, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 5 85.0298 507 87.0092 884 129.0189 178 146.8984 389 147.0294 999 NAME: L-(+)-Arginine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 173.10387 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=NHYZSWZDJSUGSF-CVLINWSISA-N COLLISIONENERGY: FORMULA: C6H14N4O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100733; CAS 74-79-3; CHEMSPIDER 6082; KAPPAVIEW KPC00670; KEGG C00062; KNAPSACK C00001340; PUBCHEM CID; Comment: PrecursorMz=173.10387, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 2 131.0823 999 173.1039 168 NAME: cis-Aconitic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 173.00864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)=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=NHYZSWZDJSUGSF-CVLINWSISA-N COLLISIONENERGY: FORMULA: C6H6O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100734; CAS 585-84-2; CHEMSPIDER 558863; KEGG C00417; KNAPSACK C00001177; PUBCHEM CID; Comment: PrecursorMz=173.00864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 85.0295 999 111.0084 107 129.0178 268 173.0086 87 NAME: N-alpha-Acetyl-L-ornithine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 173.09264 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=NHYZSWZDJSUGSF-CVLINWSISA-N COLLISIONENERGY: FORMULA: C7H14N2O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100735; CAS 2185-16-2; CHEMSPIDER 388369; KEGG C00437; PUBCHEM CID; Comment: PrecursorMz=173.09264, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 129.1039 88 131.0826 999 173.0926 341 NAME: 5-Aminoimidazole-4-carboxamide-1-beta-D-ribofuranosyl 5'-monophosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 337.05495 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=NHYZSWZDJSUGSF-CVLINWSISA-N COLLISIONENERGY: FORMULA: C9H15N4O8P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100736; CAS 3031-94-5; CHEMSPIDER 58620; KAPPAVIEW KPC00289; KEGG C04677; KNAPSACK C00007383; PUBCHEM CID; Comment: PrecursorMz=337.05495, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 78.9601 999 96.9702 451 125.0471 206 337.055 671 NAME: Cholic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 407.27976 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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](C)[C@@H](C4)[C@](C)([C@@H](O)3)[C@@H](C4)[C@H]([C@H](O)1)[C@H](C3)[C@](C)(C2)[C@@H](C[C@H](O)C2)C1 INCHI: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIKEY: InChIKey=BYNNHMOKYKVNMF-AXPJNKMQSA-N COLLISIONENERGY: FORMULA: C24H40O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100737; CAS 81-25-4; CHEMSPIDER 192176; KEGG C00695; LIPIDBANK BBA0084; LIPIDMAPS LMST04010001; PUBCHEM CID; Comment: PrecursorMz=407.27976, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 289.2206 64 343.2677 95 345.2841 62 407.2798 999 NAME: Cholic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 407.27976 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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](C)[C@@H](C4)[C@](C)([C@@H](O)3)[C@@H](C4)[C@H]([C@H](O)1)[C@H](C3)[C@](C)(C2)[C@@H](C[C@H](O)C2)C1 INCHI: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIKEY: InChIKey=BYNNHMOKYKVNMF-AXPJNKMQSA-N COLLISIONENERGY: 30 FORMULA: C24H40O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100738; CAS 81-25-4; CHEMSPIDER 192176; KEGG C00695; LIPIDBANK BBA0084; LIPIDMAPS LMST04010001; PUBCHEM CID; Comment: PrecursorMz=407.27976, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 11 69.0355 51 95.0505 61 251.2012 78 289.2174 214 325.2532 105 327.2692 61 341.2494 64 343.2645 404 345.2805 185 353.2487 66 407.2798 999 NAME: Cytidine-3'-monophosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 322.04405 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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(C=2)C(=O)N=C(N)C2 INCHI: InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(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=BYNNHMOKYKVNMF-AXPJNKMQSA-N COLLISIONENERGY: FORMULA: C9H14N3O8P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100739; CAS 84-52-6; CHEMSPIDER 59906; KAPPAVIEW KPC00391; KEGG C05822; PUBCHEM CID; Comment: PrecursorMz=322.04405, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 5 78.9601 999 96.9702 283 110.0364 136 211.0008 719 322.044 481 NAME: NADH; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 664.11697 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)=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=QYQYSHKAXQIILT-KIVOQAIISA-N COLLISIONENERGY: FORMULA: C21H29N7O14P2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100740; CAS 58-68-4; CHEMSPIDER 388299; KEGG C00004; PUBCHEM CID; Comment: PrecursorMz=664.11697, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 9 78.9608 549 96.9689 151 134.0502 233 158.9281 290 272.9574 222 408.0178 172 541.0511 195 542.058 178 664.1169 999 NAME: NADH; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 664.11697 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)=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=QYQYSHKAXQIILT-KIVOQAIISA-N COLLISIONENERGY: 30 FORMULA: C21H29N7O14P2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100741; CAS 58-68-4; CHEMSPIDER 388299; KEGG C00004; PUBCHEM CID; Comment: PrecursorMz=664.11697, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 14 78.9607 897 96.9711 321 134.0475 343 158.9255 554 272.9584 999 328.0496 573 329.048 280 346.058 474 397.0284 604 408.0141 516 409.0188 154 426.0258 162 427.023 166 664.1169 380 NAME: 2'-Deoxyguanosine 5'-diphosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 426.02162 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)OP(O)(O)=O)[C@@H](O)1 INCHI: InChI=1S/C10H15N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 INCHIKEY: InChIKey=QYQYSHKAXQIILT-KIVOQAIISA-N COLLISIONENERGY: FORMULA: C10H15N5O10P2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100742; CAS 3493-09-2; CHEMSPIDER 388359; KEGG C00361; KNAPSACK C00019355; PUBCHEM CID; Comment: PrecursorMz=426.02162, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 78.9603 999 158.9266 767 426.0216 903 NAME: 5'-S-Methylthioadenosine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 296.08176 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=QYQYSHKAXQIILT-KIVOQAIISA-N COLLISIONENERGY: FORMULA: C11H15N5O3S RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100743; CAS 2457-80-9; CHEMSPIDER 388321; KAPPAVIEW KPC00223; KEGG C00170; PUBCHEM CID; Comment: PrecursorMz=296.08176, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 107.036 109 134.0463 999 296.0818 134 NAME: Formononetin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 267.06576 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=QYQYSHKAXQIILT-KIVOQAIISA-N COLLISIONENERGY: FORMULA: C16H12O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100744; CAS 485-72-3; CHEMSPIDER 4444070; KAPPAVIEW KPC01258; KEGG C00858; KNAPSACK C00002525; PUBCHEM CID; Comment: PrecursorMz=267.06576, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 8 91.0193 126 132.0221 164 135.0092 93 195.0458 343 223.0409 408 251.0359 230 252.0432 999 267.0658 926 NAME: 2-Isopropylmalic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 175.06067 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)(C(C)C)C(O)=O INCHI: InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11) INCHIKEY: InChIKey=QYQYSHKAXQIILT-KIVOQAIISA-N COLLISIONENERGY: FORMULA: C7H12O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100745; CAS 3237-44-3; CHEMSPIDER 4444155; KEGG C02504; KNAPSACK C00019690; PUBCHEM CID; Comment: PrecursorMz=175.06067, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 6 85.0663 431 113.0605 395 115.0399 999 131.0718 86 157.051 96 175.0607 906 NAME: S-Lactoylglutathione; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 378.09713 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=BGVLLILAMOOZBG-CVLINWSISA-N COLLISIONENERGY: FORMULA: C13H21N3O8S RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100746; CAS 25138-66-3; CHEMSPIDER 389032; KEGG C03451; KNAPSACK C00019550; PUBCHEM CID; Comment: PrecursorMz=378.09713, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 19 74.0255 164 89.0253 144 99.0555 256 125.036 264 127.0506 150 128.0354 736 143.0453 620 146.0461 302 160.0063 188 171.0399 176 179.0459 158 210.09 134 215.0667 194 249.0559 200 254.0795 215 272.0885 365 306.0764 402 344.1118 162 378.0971 999 NAME: L-allo-Threonine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 118.05044 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=BGVLLILAMOOZBG-CVLINWSISA-N COLLISIONENERGY: FORMULA: C4H9NO3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100747; CAS 28954-12-3; CHEMSPIDER 89699; KAPPAVIEW KPC00668; KEGG C05519; PUBCHEM CID; Comment: PrecursorMz=118.05044, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 2 74.0254 999 118.0504 602 NAME: Methyl Jasmonic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 223.13344 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=CC[C@@H](C(=O)1)[C@H](CC1)CC(=O)OC INCHI: InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1 INCHIKEY: InChIKey=BGVLLILAMOOZBG-CVLINWSISA-N COLLISIONENERGY: FORMULA: C13H20O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100748; CAS 1211-29-6; CHEMSPIDER 4445210; KAPPAVIEW KPC00006; KEGG C11512; KNAPSACK C00000219; LIPIDMAPS LMFA02020010; PUBCHEM CID; Comment: PrecursorMz=223.13344, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 74.9733 237 148.9725 199 206.9468 68 222.973 999 NAME: Methyl Jasmonic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 223.13344 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=CC[C@@H](C(=O)1)[C@H](CC1)CC(=O)OC INCHI: InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1 INCHIKEY: InChIKey=BGVLLILAMOOZBG-CVLINWSISA-N COLLISIONENERGY: 30 FORMULA: C13H20O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100749; CAS 1211-29-6; CHEMSPIDER 4445210; KAPPAVIEW KPC00006; KEGG C11512; KNAPSACK C00000219; LIPIDMAPS LMFA02020010; PUBCHEM CID; Comment: PrecursorMz=223.13344, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 8 75.0096 974 133.0103 57 134.9907 94 149.0448 999 151.026 81 162.9327 100 207.0458 108 223.0833 66 NAME: 4-Nitrophenyl phosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 217.98547 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=BGVLLILAMOOZBG-CVLINWSISA-N COLLISIONENERGY: FORMULA: C6H6NO6P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100750; CAS 330-13-2; CHEMSPIDER 369; KEGG C03360; PUBCHEM CID; Comment: PrecursorMz=217.98547, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 2 78.9598 999 217.9855 63 NAME: Cytidine 5'-diphosphocholine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 487.09953 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=BGVLLILAMOOZBG-CVLINWSISA-N COLLISIONENERGY: FORMULA: C14H26N4O11P2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100751; CAS 987-78-0; CHEMSPIDER 13207; KAPPAVIEW KPC00373; KEGG C00307; KNAPSACK C00007231; PUBCHEM CID; Comment: PrecursorMz=487.09953, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 9 78.9601 654 96.9694 221 110.0364 319 110.9858 118 122.9852 254 304.0353 563 336.0631 184 428.0274 999 487.0995 199 NAME: Cytidine 5'-monophosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 322.04405 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=DZKRQYUJSWFLIP-KUODOYKHSA-N COLLISIONENERGY: FORMULA: C9H14N3O8P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100752; CAS 63-37-6; CHEMSPIDER 5901; KEGG C00055; PUBCHEM CID; Comment: PrecursorMz=322.04405, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 78.9601 999 96.9701 518 138.9805 68 322.044 589 NAME: 2-Mercaptoethanesulfonic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 140.96804 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QTOF INSTRUMENT: UPLC Q-Tof Premier, Waters Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN. License: CC BY-SA SMILES: SCCS(O)(=O)=O INCHI: InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5) INCHIKEY: InChIKey=DZKRQYUJSWFLIP-KUODOYKHSA-N COLLISIONENERGY: FORMULA: C2H6O3S2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100753; CAS 3375-50-6; CHEMSPIDER 578; KAPPAVIEW KPC00394; KEGG C03576; KNAPSACK C00000761; PUBCHEM CID; Comment: PrecursorMz=140.96804, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 79.9579 86 80.9661 999 140.9015 25 140.968 472 NAME: Guanosine 5'-monophosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 362.0502 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=DZKRQYUJSWFLIP-KUODOYKHSA-N COLLISIONENERGY: FORMULA: C10H14N5O8P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100754; CAS 85-32-5; CHEMSPIDER 6545; KAPPAVIEW KPC00585; KEGG C00144; KNAPSACK C00019635; PUBCHEM CID; Comment: PrecursorMz=362.0502, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 6 78.9602 999 96.9706 168 133.0161 106 150.0427 107 211.0018 223 362.0502 503 NAME: L-Histidine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 154.06167 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=DZKRQYUJSWFLIP-KUODOYKHSA-N COLLISIONENERGY: FORMULA: C6H9N3O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100755; CAS 71-00-1; CHEMSPIDER 6038; KAPPAVIEW KPC00702; KEGG C00135; KNAPSACK C00001363; PUBCHEM CID; Comment: PrecursorMz=154.06167, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 93.0466 413 110.0721 110 137.0345 257 154.0617 999 NAME: L-(+)-Lysine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 145.09772 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=DZKRQYUJSWFLIP-KUODOYKHSA-N COLLISIONENERGY: FORMULA: C6H14N2O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100756; CAS 56-87-1; CHEMSPIDER 62772; KAPPAVIEW KPC00717; KEGG C00047; KNAPSACK C00001378; PUBCHEM CID; Comment: PrecursorMz=145.09772, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 1 145.0977 999 NAME: UDP-D-glucose; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 565.04722 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)C1OP(O)(=O)OP(O)(=O)OC[C@@H](O2)[C@@H](O)[C@@H](O)[C@@H]2N(C=3)C(=O)NC(=O)C3 INCHI: InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1 INCHIKEY: InChIKey=DZKRQYUJSWFLIP-KUODOYKHSA-N COLLISIONENERGY: FORMULA: C15H24N2O17P2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100757; CAS 133-89-1; CHEMSPIDER 8308; KAPPAVIEW KPC01069; KEGG C00029; KNAPSACK C00001514; PUBCHEM CID; Comment: PrecursorMz=565.04722, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 6 78.9607 718 96.9709 479 158.9265 223 241.0142 195 323.0306 999 565.0472 901 NAME: UDP-D-Galactose; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 565.04722 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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(C=3)C(=O)NC(=O)C3 INCHI: InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8+,9-,10+,11-,12-,13-,14-/m1/s1 INCHIKEY: InChIKey=VQHYLDCFBWAPDZ-IPSCQJQJSA-N COLLISIONENERGY: FORMULA: C15H24N2O17P2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100758; CAS 2956-16-3; CHEMSPIDER 17069; KEGG C00052; KNAPSACK C00007390; PUBCHEM CID; Comment: PrecursorMz=565.04722, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 14 78.9604 721 96.9706 433 111.0208 132 138.9812 53 150.981 53 158.9264 296 211.0025 105 241.0131 60 272.9595 132 320.9801 73 323.0303 902 384.9868 133 402.9992 59 565.0472 999 NAME: trans-Zeatin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 218.1042 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=VQHYLDCFBWAPDZ-IPSCQJQJSA-N COLLISIONENERGY: FORMULA: C10H13N5O RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100759; CAS 1637-39-4; CHEMSPIDER 395716; KEGG C00371; KNAPSACK C00000091; PUBCHEM CID; Comment: PrecursorMz=218.1042, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 9 92.0255 93 107.0365 135 117.021 114 132.0316 214 133.0397 718 134.0473 999 188.0943 237 200.0939 348 218.1042 989 NAME: Isopentenyladenosine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 334.15155 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=VQHYLDCFBWAPDZ-IPSCQJQJSA-N COLLISIONENERGY: FORMULA: C15H21N5O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100760; CAS 7724-76-7; CHEMSPIDER 22815; KEGG C16427; KNAPSACK C00007324; PUBCHEM CID; Comment: PrecursorMz=334.15155, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 5 133.039 257 134.0469 999 202.1096 792 266.0883 175 334.1516 189 NAME: Citraconic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 129.01881 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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(O)=O INCHI: InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2- INCHIKEY: InChIKey=VQHYLDCFBWAPDZ-IPSCQJQJSA-N COLLISIONENERGY: FORMULA: C5H6O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100761; CAS 498-23-7; CHEMSPIDER 553689; KEGG C02226; PUBCHEM CID; Comment: PrecursorMz=129.01881, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 2 85.0293 999 129.0188 280 NAME: 5-Aminopentanoic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 116.07117 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=VQHYLDCFBWAPDZ-IPSCQJQJSA-N COLLISIONENERGY: FORMULA: C5H11NO2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100762; CAS 660-88-8; CHEMSPIDER 135; KEGG C00431; LIPIDMAPS LMFA01100040; PUBCHEM CID; Comment: PrecursorMz=116.07117, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 99.9265 62 115.9209 57 116.0712 999 NAME: L-(+)-tartaric acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 149.00864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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(O)C(O)=O INCHI: InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10) INCHIKEY: InChIKey=VQHYLDCFBWAPDZ-IPSCQJQJSA-N COLLISIONENERGY: FORMULA: C4H6O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100763; CAS 87-69-4; CHEMSPIDER 392277; KEGG C00898; KNAPSACK C00001206; PUBCHEM CID; Comment: PrecursorMz=149.00864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 72.9936 274 87.0099 523 148.899 199 149.0086 999 NAME: DL-2-Aminobutyric acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 102.05553 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=SXGUPPZEIHABJP-KOIHUFHXSA-N COLLISIONENERGY: FORMULA: C4H9NO2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100764; CAS 80-60-4; CHEMSPIDER 72524; KEGG C02356; LIPIDMAPS LMFA01100034; PUBCHEM CID; Comment: PrecursorMz=102.05553, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 1 102.0555 999 NAME: DL-beta-Aminobutyric acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 102.05553 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=SXGUPPZEIHABJP-KOIHUFHXSA-N COLLISIONENERGY: FORMULA: C4H9NO2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100765; CAS 541-48-0; CHEMSPIDER 2042235; PUBCHEM CID; Comment: PrecursorMz=102.05553, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 1 102.0555 999 NAME: m-Hydroxycinnamic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 163.03954 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)cc1 INCHI: InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+ INCHIKEY: InChIKey=SXGUPPZEIHABJP-KOIHUFHXSA-N COLLISIONENERGY: FORMULA: C9H8O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100766; CAS 588-30-7; CHEMSPIDER 553147; KEGG C12621; PUBCHEM CID; Comment: PrecursorMz=163.03954, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 2 145.8744 469 162.8748 999 NAME: m-Hydroxycinnamic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 163.03954 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)cc1 INCHI: InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+ INCHIKEY: InChIKey=SXGUPPZEIHABJP-KOIHUFHXSA-N COLLISIONENERGY: 30 FORMULA: C9H8O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100767; CAS 588-30-7; CHEMSPIDER 553147; KEGG C12621; PUBCHEM CID; Comment: PrecursorMz=163.03954, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 2 145.8822 999 162.885 82 NAME: 3-Hydroxypyridine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 94.02931 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=SXGUPPZEIHABJP-KOIHUFHXSA-N COLLISIONENERGY: FORMULA: C5H5NO RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100768; CAS 109-00-2; CHEMSPIDER 7683; PUBCHEM CID; Comment: PrecursorMz=94.02931, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 2 66.0355 27 94.0293 999 NAME: 3-Hydroxypyridine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 94.02931 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=SXGUPPZEIHABJP-KOIHUFHXSA-N COLLISIONENERGY: 30 FORMULA: C5H5NO RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100769; CAS 109-00-2; CHEMSPIDER 7683; PUBCHEM CID; Comment: PrecursorMz=94.02931, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 1 94.0293 999 NAME: (-)-Citramalic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 147.02937 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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-/m1/s1 INCHIKEY: InChIKey=HOUKYKCZGHGTGU-XMYHVMPPSA-N COLLISIONENERGY: FORMULA: C5H8O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100770; CAS 6236-10-8; CHEMSPIDER 388822; KEGG C02612; KNAPSACK C00001181; PUBCHEM CID; Comment: PrecursorMz=147.02937, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 7 85.0298 500 87.0088 918 103.0395 77 129.0193 200 145.8903 61 146.8985 364 147.0294 999 NAME: D-(-)-Gulono-gamma-lactone; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 177.03994 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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(O1)C(O)C(O)C(=O)1 INCHI: InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2 INCHIKEY: InChIKey=HOUKYKCZGHGTGU-XMYHVMPPSA-N COLLISIONENERGY: FORMULA: C6H10O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100771; CAS 6322-07-2; CHEMSPIDER 144747; KEGG C05410; PUBCHEM CID; Comment: PrecursorMz=177.03994, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 11 59.0159 447 71.0148 691 75.011 262 85.0297 282 89.0251 408 99.008 343 111.0065 167 129.0201 630 141.0181 239 159.8837 96 177.0399 999 NAME: Hesperetin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 301.07123 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)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=HOUKYKCZGHGTGU-XMYHVMPPSA-N COLLISIONENERGY: FORMULA: C16H14O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100772; CAS 520-33-2; CHEMSPIDER 65234; KEGG C01709; KNAPSACK C00000968; PUBCHEM CID; Comment: PrecursorMz=301.07123, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 14 139.9313 180 143.9357 163 156.9389 675 158.938 313 159.9353 121 160.9382 609 161.9399 110 222.9224 137 224.9261 132 270.8709 135 272.8701 100 282.8772 204 300.8701 999 301.8726 225 NAME: Itaconic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 129.01881 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)C(O)=O INCHI: InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9) INCHIKEY: InChIKey=HOUKYKCZGHGTGU-XMYHVMPPSA-N COLLISIONENERGY: FORMULA: C5H6O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100773; CAS 97-65-4; CHEMSPIDER 789; KEGG C00490; PUBCHEM CID; Comment: PrecursorMz=129.01881, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 2 85.0296 999 129.0188 178 NAME: DL-Lactic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 89.02389 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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(O)=O INCHI: InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6) INCHIKEY: InChIKey=HOUKYKCZGHGTGU-XMYHVMPPSA-N COLLISIONENERGY: FORMULA: C3H6O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100774; CAS 50-21-5; CHEMSPIDER 96860; KAPPAVIEW KPC00664; KEGG C00186; KNAPSACK C00001191; LIPIDBANK DFA0268; PUBCHEM CID; Comment: PrecursorMz=89.02389, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 1 89.0239 999 NAME: Glycerol-2-phosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 171.00587 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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(CO)OP(O)(O)=O INCHI: InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8) INCHIKEY: InChIKey=HOUKYKCZGHGTGU-XMYHVMPPSA-N COLLISIONENERGY: FORMULA: C3H9O6P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100775; CAS 17181-54-3; CHEMSPIDER 2431; KEGG C02979; KNAPSACK C00007407; PUBCHEM CID; Comment: PrecursorMz=171.00587, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 78.9596 999 96.9702 36 171.0059 269 NAME: D-Mannose-6-phosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 259.02192 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=ITDQHOHMUCYEEB-KOIHUFHXSA-N COLLISIONENERGY: FORMULA: C6H13O9P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100776; CAS 3672-15-9; CHEMSPIDER 58636; KEGG C00275; KNAPSACK C00007307; PUBCHEM CID; Comment: PrecursorMz=259.02192, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 5 78.96 540 96.97 999 138.9803 66 199.0018 53 259.0219 177 NAME: D-(+)-Melezitose; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 503.16123 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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]([C@H](O)3)[C@@](CO)(O[C@H](CO)3)O[C@@H](O2)[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)2 INCHI: InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1 INCHIKEY: InChIKey=ITDQHOHMUCYEEB-KOIHUFHXSA-N COLLISIONENERGY: FORMULA: C18H32O16 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100777; CAS 597-12-6; CHEMSPIDER 83787; KEGG C08243; KNAPSACK C00001141; PUBCHEM CID; Comment: PrecursorMz=503.16123, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 13 59.0161 184 71.0158 327 85.0311 64 89.0255 333 101.0256 537 113.0255 348 119.0359 140 131.0359 154 143.0364 119 161.0468 134 179.0573 243 323.1015 455 503.1612 999 NAME: N-Acetylglycine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 116.03479 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)NCC(O)=O INCHI: InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8) INCHIKEY: InChIKey=ITDQHOHMUCYEEB-KOIHUFHXSA-N COLLISIONENERGY: FORMULA: C4H7NO3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100778; CAS 543-24-8; CHEMSPIDER 10507; PUBCHEM CID; Comment: PrecursorMz=116.03479, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 72.0464 135 74.0261 999 116.0348 379 NAME: L-(+)-Rhamnose; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 163.06067 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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?/m0/s1 INCHIKEY: InChIKey=ITDQHOHMUCYEEB-KOIHUFHXSA-N COLLISIONENERGY: FORMULA: C6H12O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100779; CAS 3615-41-6; CHEMSPIDER 23642; KEGG C00507; KNAPSACK C00001129; PUBCHEM CID; Comment: PrecursorMz=163.06067, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 145.8914 438 162.8945 999 163.0607 59 NAME: D-Sorbitol 6-phosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 261.03757 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=ITDQHOHMUCYEEB-KOIHUFHXSA-N COLLISIONENERGY: FORMULA: C6H15O9P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100780; CAS 20479-58-7; CHEMSPIDER 134245; KEGG C01096; PUBCHEM CID; Comment: PrecursorMz=261.03757, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 78.9602 999 96.9703 896 261.0376 581 NAME: (3R,4S)-3-Amino-4-methylhexanoic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 144.10247 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=ITDQHOHMUCYEEB-KOIHUFHXSA-N COLLISIONENERGY: FORMULA: C7H15NO2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100781; CAS 40469-87-2; CHEMSPIDER 17339115; PUBCHEM CID; Comment: PrecursorMz=144.10247, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 142.8891 101 143.8999 517 144.1025 999 NAME: (S)-3-Amino-4-phenylbutyric acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 178.08682 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=KJAYXCCGPDNITQ-MDNXHJKSSA-N COLLISIONENERGY: FORMULA: C10H13NO2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100782; CAS 138165-77-2; CHEMSPIDER 2042265; PUBCHEM CID; Comment: PrecursorMz=178.08682, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 5 86.0251 77 91.0557 268 117.0712 999 177.859 169 178.0868 640 NAME: 1,2-Dilauroyl-sn-glycero-3-phosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 535.33999 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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(OC(=O)CCCCCCCCCCC)COP(O)(O)=O INCHI: InChI=1S/C27H53O8P/c1-3-5-7-9-11-13-15-17-19-21-26(28)33-23-25(24-34-36(30,31)32)35-27(29)22-20-18-16-14-12-10-8-6-4-2/h25H,3-24H2,1-2H3,(H2,30,31,32)/t25-/m1/s1 INCHIKEY: InChIKey=KJAYXCCGPDNITQ-MDNXHJKSSA-N COLLISIONENERGY: FORMULA: C27H53O8P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100783; CAS 55332-91-7; CHEMSPIDER 7826114; LIPIDMAPS LMGP10010030; PUBCHEM CID; Comment: PrecursorMz=535.33999, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 6 78.9609 105 152.9967 336 199.1703 999 335.1658 211 353.1725 95 535.34 496 NAME: 1-Myristoyl-2-hydroxy-sn-glycero-3-phosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 381.20423 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QTOF INSTRUMENT: UPLC Q-Tof Premier, Waters Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN. License: CC BY-SA SMILES: CCCCCCCCCCCCCC(=O)OCC(O)COP(O)(O)=O INCHI: InChI=1S/C17H35O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(19)23-14-16(18)15-24-25(20,21)22/h16,18H,2-15H2,1H3,(H2,20,21,22)/t16-/m1/s1 INCHIKEY: InChIKey=KJAYXCCGPDNITQ-MDNXHJKSSA-N COLLISIONENERGY: FORMULA: C17H35O7P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100784; CAS 65446-07-3; CHEMSPIDER 7826123; LIPIDBANK PGP4510; LIPIDMAPS LMGP10050007; PUBCHEM CID; Comment: PrecursorMz=381.20423, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 78.9593 510 96.9705 60 152.9947 999 381.2042 329 NAME: 1-Lauroyl-2-hydroxy-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 438.26208 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=KJAYXCCGPDNITQ-MDNXHJKSSA-N COLLISIONENERGY: FORMULA: C20H42NO7P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100785; CAS 20559-18-6; CHEMSPIDER 2308038; LIPIDMAPS LMGP01050009; PUBCHEM CID; Comment: PrecursorMz=438.26208, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 9 77.4146 124 77.4302 90 77.444 96 77.572 130 78.6619 94 78.9649 211 199.1827 108 213.1656 999 438.2621 510 NAME: Cyanidin-3,5-di-O-glucoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 609.14558 PRECURSORTYPE: [M-2H]- INSTRUMENTTYPE: LC-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=KJAYXCCGPDNITQ-MDNXHJKSSA-N COLLISIONENERGY: FORMULA: C27H31O16 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100786; CAS 20905-74-2; CHEMSPIDER 390301; KAPPAVIEW KPC00411; KEGG C08639; KNAPSACK C00002378; PUBCHEM CID; Comment: PrecursorMz=609.14558, PrecursorType=[M-2H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 10 125.0234 123 147.0094 107 227.0353 113 255.0302 186 283.0253 800 284.0337 369 285.0411 966 446.086 353 447.0934 999 609.1456 876 NAME: Ideain; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 447.09276 PRECURSORTYPE: [M-2H]- INSTRUMENTTYPE: LC-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=KJAYXCCGPDNITQ-MDNXHJKSSA-N COLLISIONENERGY: FORMULA: C21H21O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100787; CAS 142506-26-1; CHEMSPIDER 390306; KEGG C08647; KNAPSACK C00006652; PUBCHEM CID; Comment: PrecursorMz=447.09276, PrecursorType=[M-2H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 7 147.0095 111 211.0404 96 255.0308 166 283.0262 104 284.033 999 285.042 284 447.0928 567 NAME: Cyanidin-3-glucoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 447.09276 PRECURSORTYPE: [M-2H]- INSTRUMENTTYPE: LC-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=LQDFTCZNRPNLNW-YPMFQPMPSA-N COLLISIONENERGY: FORMULA: C21H21O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100788; CAS 47705-70-4; CHEMSPIDER 390284; KAPPAVIEW KPC00412; KEGG C08604; KNAPSACK C00002374; PUBCHEM CID; Comment: PrecursorMz=447.09276, PrecursorType=[M-2H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 9 147.0088 150 211.0405 117 227.0361 98 255.0309 194 256.0388 98 283.0253 122 284.0334 999 285.0409 693 447.0928 673 NAME: Malvidin-3-O-beta-D-galactoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 491.11897 PRECURSORTYPE: [M-2H]- INSTRUMENTTYPE: LC-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=LQDFTCZNRPNLNW-YPMFQPMPSA-N COLLISIONENERGY: FORMULA: C23H25O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100789; CAS 104880-34-4; CHEMSPIDER 4588440; KNAPSACK C00006734; PUBCHEM CID; Comment: PrecursorMz=491.11897, PrecursorType=[M-2H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 13 214.0275 259 226.0276 134 242.0228 161 254.0232 183 270.0182 213 271.0255 124 298.0145 90 299.021 172 313.0362 719 314.0445 199 328.0596 999 329.0678 646 491.119 904 NAME: Malvin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 653.17179 PRECURSORTYPE: [M-2H]- INSTRUMENTTYPE: LC-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=LQDFTCZNRPNLNW-YPMFQPMPSA-N COLLISIONENERGY: FORMULA: C29H35O17 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100790; CAS 47863-30-9; CHEMSPIDER 390365; KEGG C08718; KNAPSACK C00002384; PUBCHEM CID; Comment: PrecursorMz=653.17179, PrecursorType=[M-2H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 10 271.0259 53 299.023 148 313.039 134 314.0441 242 327.0521 411 328.0602 110 329.0676 999 490.109 184 491.1198 955 653.1718 391 NAME: Oenin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 491.11897 PRECURSORTYPE: [M-2H]- INSTRUMENTTYPE: LC-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=LQDFTCZNRPNLNW-YPMFQPMPSA-N COLLISIONENERGY: FORMULA: C23H25O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100791; CAS 18470-06-9; CHEMSPIDER 391785; KEGG C12140; KNAPSACK C00006735; PUBCHEM CID; Comment: PrecursorMz=491.11897, PrecursorType=[M-2H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 12 214.0277 166 226.0278 104 242.0219 126 254.0233 121 270.018 159 271.0252 120 299.0202 169 313.0368 492 314.0444 224 328.0599 554 329.067 999 491.119 513 NAME: Peonidin-3-O-beta-D-glucoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 461.10841 PRECURSORTYPE: [M-2H]- INSTRUMENTTYPE: LC-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=LQDFTCZNRPNLNW-YPMFQPMPSA-N COLLISIONENERGY: FORMULA: C22H23O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100792; CAS 68795-37-9; CHEMSPIDER 391786; KEGG C12141; KNAPSACK C00006681; PUBCHEM CID; Comment: PrecursorMz=461.10841, PrecursorType=[M-2H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 8 211.0415 118 227.0354 223 255.0306 249 283.025 448 284.033 269 298.0484 517 299.0562 999 461.1084 398 NAME: Datiscin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 593.15066 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=LQDFTCZNRPNLNW-YPMFQPMPSA-N COLLISIONENERGY: FORMULA: C27H30O15 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100793; CAS 16310-92-2; CHEMSPIDER 4733447; KNAPSACK C00005131; PUBCHEM CID; Comment: PrecursorMz=593.15066, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 7 125.0263 136 151.0057 177 255.0338 109 267.0339 112 284.0368 209 285.0432 999 593.1506 799 NAME: Datiscin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 593.15066 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=FJKCEKRHXRNRNK-YPMFQPMPSA-N COLLISIONENERGY: 30 FORMULA: C27H30O15 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100794; CAS 16310-92-2; CHEMSPIDER 4733447; KNAPSACK C00005131; PUBCHEM CID; Comment: PrecursorMz=593.15066, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 18 125.0252 89 133.0304 13 143.0493 13 151.0045 72 163.0047 13 171.0457 14 213.0569 58 255.0315 29 256.0393 12 257.0467 19 267.0319 67 284.0343 264 285.0414 999 285.313 16 285.4634 36 286.0465 13 327.0538 12 593.1506 20 NAME: Flavanomarein; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 449.10841 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=FJKCEKRHXRNRNK-YPMFQPMPSA-N COLLISIONENERGY: FORMULA: C21H22O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100798; CAS 577-38-8; CHEMSPIDER 91962; KNAPSACK C00008282; PUBCHEM CID; Comment: PrecursorMz=449.10841, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 5 135.046 999 151.0043 563 269.0485 102 287.0574 480 449.1084 482 NAME: Fortunellin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 591.1714 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=FJKCEKRHXRNRNK-YPMFQPMPSA-N COLLISIONENERGY: FORMULA: C28H32O14 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100799; CAS 20633-93-6; CHEMSPIDER 16498777; KNAPSACK C00004206; PUBCHEM CID; Comment: PrecursorMz=591.1714, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 268.0391 454 283.0628 999 591.1714 250 NAME: Gossypin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 479.08259 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=FJKCEKRHXRNRNK-YPMFQPMPSA-N COLLISIONENERGY: FORMULA: C21H20O13 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100800; CAS 652-78-8; CHEMSPIDER 16498787; KEGG C10051; KNAPSACK C00005690; PUBCHEM CID; Comment: PrecursorMz=479.08259, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 8 111.0088 54 139.0046 137 165.9901 52 166.997 82 194.9919 56 316.0247 65 317.0304 999 479.0826 245 NAME: Hesperidin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 609.18196 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=FJKCEKRHXRNRNK-YPMFQPMPSA-N COLLISIONENERGY: FORMULA: C28H34O15 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100801; CAS 520-26-3; CHEMSPIDER 10176; KEGG C09755; KNAPSACK C00000970; PUBCHEM CID; Comment: PrecursorMz=609.18196, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 6 151.0051 67 164.0128 113 242.0609 66 286.0518 90 301.0735 999 609.1819 379 NAME: Kaempferol-7-O-neohesperidoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 593.15066 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=FJKCEKRHXRNRNK-YPMFQPMPSA-N COLLISIONENERGY: FORMULA: C27H30O15 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100802; CAS 17353-03-6; CHEMSPIDER 4588328; KNAPSACK C00005197; PUBCHEM CID; Comment: PrecursorMz=593.15066, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 284.0355 132 285.0425 999 593.1506 523 NAME: Acaciin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 591.1714 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=OCPQLCXSCTTXMX-NOOLRNBNSA-N COLLISIONENERGY: FORMULA: C28H32O14 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100803; CAS 480-36-4; CHEMSPIDER 4475957; KNAPSACK C00004205; PUBCHEM CID; Comment: PrecursorMz=591.1714, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 268.0383 384 283.0618 999 591.1714 43 NAME: Luteolin-3',7-di-O-glucoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 609.14558 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=OCPQLCXSCTTXMX-NOOLRNBNSA-N COLLISIONENERGY: FORMULA: C27H30O16 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100804; CAS 52187-80-1; CHEMSPIDER 4590322; KNAPSACK C00004290; PUBCHEM CID; Comment: PrecursorMz=609.14558, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 284.0344 248 285.0422 999 447.0947 816 609.1456 446 NAME: Luteolin-4'-O-glucoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 447.09276 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=OCPQLCXSCTTXMX-NOOLRNBNSA-N COLLISIONENERGY: FORMULA: C21H20O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100805; CAS 6920-38-3; CHEMSPIDER 4477503; KNAPSACK C00004276; PUBCHEM CID; Comment: PrecursorMz=447.09276, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 8 107.0146 31 133.0301 158 151.0045 71 175.0406 43 199.041 35 285.0405 999 285.4636 36 447.0928 145 NAME: Marein; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 449.10841 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=ZTOKCBJDEGPICW-GWPISINRSA-N COLLISIONENERGY: FORMULA: C21H22O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100806; CAS 535-96-6; CHEMSPIDER 4945457; KNAPSACK C00007893; PUBCHEM CID; Comment: PrecursorMz=449.10841, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 10 107.0148 66 123.0098 94 134.0384 38 135.0457 999 151.0046 550 269.0481 98 287.0576 488 313.0596 34 431.101 49 449.1084 487 NAME: Maritimein; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 447.09276 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=ZTOKCBJDEGPICW-GWPISINRSA-N COLLISIONENERGY: FORMULA: C21H20O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100807; CAS 490-54-0; CHEMSPIDER 4952802; KNAPSACK C00008050; PUBCHEM CID; Comment: PrecursorMz=447.09276, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 133.0298 189 135.0457 153 285.0413 999 447.0928 270 NAME: Neodiosmin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 607.16631 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=ZTOKCBJDEGPICW-GWPISINRSA-N COLLISIONENERGY: FORMULA: C28H32O15 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100808; CAS 38665-01-9; KNAPSACK C00004508; Comment: PrecursorMz=607.16631, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 284.0341 789 299.0577 999 607.1663 744 NAME: Ononin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 429.11858 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=MBJUDFCXTUSNFA-IZVGJLGTSA-N COLLISIONENERGY: FORMULA: C22H22O9 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100809; CAS 486-62-4; CHEMSPIDER 391135; KEGG C10509; KNAPSACK C00002553; PUBCHEM CID; Comment: PrecursorMz=429.11858, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 8 162.9133 60 223.07 87 251.0708 123 252.0762 526 267.1003 999 293.8576 53 341.1086 50 429.1186 217 NAME: Ononin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 429.11858 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=MBJUDFCXTUSNFA-IZVGJLGTSA-N COLLISIONENERGY: 30 FORMULA: C22H22O9 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100810; CAS 486-62-4; CHEMSPIDER 391135; KEGG C10509; KNAPSACK C00002553; PUBCHEM CID; Comment: PrecursorMz=429.11858, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 6 252.0778 999 267.1026 604 281.0579 95 341.1116 105 355.097 73 429.1186 140 NAME: Poncirin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 593.18705 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=MBJUDFCXTUSNFA-IZVGJLGTSA-N COLLISIONENERGY: FORMULA: C28H34O14 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100811; CAS 14941-08-3; CHEMSPIDER 390894; KEGG C09830; KNAPSACK C00000995; PUBCHEM CID; Comment: PrecursorMz=593.18705, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 5 151.0048 104 164.0128 131 270.056 93 285.0782 999 593.1871 873 NAME: Poncirin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 593.18705 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=VUYBSSUZZPSMQS-QDEQFOCJSA-N COLLISIONENERGY: 30 FORMULA: C28H34O14 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100812; CAS 14941-08-3; CHEMSPIDER 390894; KEGG C09830; KNAPSACK C00000995; PUBCHEM CID; Comment: PrecursorMz=593.18705, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 3 285.0773 999 327.0885 56 593.1871 47 NAME: Spiraeoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 463.08767 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=VUYBSSUZZPSMQS-QDEQFOCJSA-N COLLISIONENERGY: FORMULA: C21H20O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100814; CAS 20229-56-5; CHEMSPIDER 4478811; KNAPSACK C00005387; PUBCHEM CID; Comment: PrecursorMz=463.08767, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 7 107.0145 114 121.0301 98 151.004 453 178.9991 183 300.0287 229 301.0363 999 463.0877 328 NAME: Syringetin-3-O-galactoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 507.11389 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=VUYBSSUZZPSMQS-QDEQFOCJSA-N COLLISIONENERGY: FORMULA: C23H24O13 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100815; CAS 55025-56-4; CHEMSPIDER 16736531; KNAPSACK C00005776; PUBCHEM CID; Comment: PrecursorMz=507.11389, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 16 230.0242 53 241.017 95 242.0246 230 258.0196 214 270.0205 84 272.0357 52 273.0432 241 286.0148 146 287.0555 68 301.039 217 315.0334 51 316.0612 79 329.0344 125 344.0561 539 345.0655 119 507.1139 999 NAME: Syringetin-3-O-galactoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 507.11389 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=OGFVOAQTTIHERB-ITFZWLBUSA-N COLLISIONENERGY: 30 FORMULA: C23H24O13 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100816; CAS 55025-56-4; CHEMSPIDER 16736531; KNAPSACK C00005776; PUBCHEM CID; Comment: PrecursorMz=507.11389, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 16 241.015 57 242.022 101 258.0174 77 269.0093 57 270.0171 65 273.0407 593 286.0132 60 287.0563 126 301.0355 465 315.0395 84 316.0595 253 329.031 277 330.0394 108 344.054 999 345.0624 161 507.1139 38 NAME: Syringetin-3-O-glucoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 507.11389 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=OGFVOAQTTIHERB-ITFZWLBUSA-N COLLISIONENERGY: FORMULA: C23H24O13 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100817; CAS 40039-49-4; CHEMSPIDER 16736532; KNAPSACK C00005777; PUBCHEM CID; Comment: PrecursorMz=507.11389, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 15 230.0256 59 241.0172 101 242.025 248 258.0198 231 270.0207 90 272.0363 54 273.0441 267 286.0157 159 287.0568 72 301.0393 226 316.0634 90 329.0352 141 344.0569 545 345.067 118 507.1139 999 NAME: Tiliroside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 593.12953 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=OGFVOAQTTIHERB-ITFZWLBUSA-N COLLISIONENERGY: FORMULA: C30H26O13 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100818; CAS 20316-62-5; CHEMSPIDER 4478707; KNAPSACK C00005851; PUBCHEM CID; Comment: PrecursorMz=593.12953, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 5 227.0366 170 255.0318 311 284.0336 556 285.0423 623 593.1295 999 NAME: Tiliroside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 593.12953 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=XAQRHAPNJNVSNV-ITWWESPWSA-N COLLISIONENERGY: 30 FORMULA: C30H26O13 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100819; CAS 20316-62-5; CHEMSPIDER 4478707; KNAPSACK C00005851; PUBCHEM CID; Comment: PrecursorMz=593.12953, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 9 145.0308 89 151.0036 46 255.0307 107 256.038 43 257.0496 46 284.0342 985 285.0425 999 447.0952 39 593.1295 38 NAME: Vitexin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 431.09784 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=XAQRHAPNJNVSNV-ITWWESPWSA-N COLLISIONENERGY: FORMULA: C21H20O10 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100820; CAS 3681-93-4; CHEMSPIDER 4444098; KEGG C01460; KNAPSACK C00001110; PUBCHEM CID; Comment: PrecursorMz=431.09784, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 5 117.0356 189 283.0634 649 311.0576 999 341.0706 101 431.0978 674 NAME: Vitexin-2''-O-rhamnoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 577.15575 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=XAQRHAPNJNVSNV-ITWWESPWSA-N COLLISIONENERGY: FORMULA: C27H30O14 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100821; CAS 64820-99-1; CHEMSPIDER 4445348; KEGG C12628; KNAPSACK C00006217; PUBCHEM CID; Comment: PrecursorMz=577.15575, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 6 175.005 57 283.0647 62 293.0482 999 311.0603 140 413.091 439 577.1558 648 NAME: Hinokitiol; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 163.07593 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=WYUKJASPBYYQRJ-VSJOFRJTSA-N COLLISIONENERGY: FORMULA: C10H12O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100822; CAS 499-44-5; CHEMSPIDER 3485; KEGG C09904; KNAPSACK C00003062; PUBCHEM CID; Comment: PrecursorMz=163.07593, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 119.0747 236 145.9212 485 162.927 999 163.0759 98 NAME: Hinokitiol; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 163.07593 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=WYUKJASPBYYQRJ-VSJOFRJTSA-N COLLISIONENERGY: 30 FORMULA: C10H12O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100823; CAS 499-44-5; CHEMSPIDER 3485; KEGG C09904; KNAPSACK C00003062; PUBCHEM CID; Comment: PrecursorMz=163.07593, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 3 119.0682 52 145.9132 999 162.9191 97 NAME: Farnesol; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 221.19055 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=WYUKJASPBYYQRJ-VSJOFRJTSA-N COLLISIONENERGY: FORMULA: C15H26O RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100824; CAS 4602-84-0; CHEMSPIDER 392816; KEGG C01493; KNAPSACK C00003132; LIPIDBANK IIP0051; LIPIDMAPS LMPR0103010001; PUBCHEM CID; Comment: PrecursorMz=221.19055, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 8 143.92 223 144.9197 155 145.9212 346 160.9231 671 162.925 999 204.8963 154 205.8968 430 220.905 878 NAME: Methyl Dihydrojasmonate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 225.14909 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QTOF INSTRUMENT: UPLC Q-Tof Premier, Waters Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN. License: CC BY-SA SMILES: CCCCCC(C(=O)1)C(CC1)CC(=O)OC INCHI: InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-11H,3-9H2,1-2H3 INCHIKEY: InChIKey=FXXQXVWKAPAHOQ-YYFHGVSXSA-N COLLISIONENERGY: 30 FORMULA: C13H22O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100827; CAS 24851-98-7; CHEMSPIDER 92919; PUBCHEM CID; Comment: PrecursorMz=225.14909, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 17 74.9912 696 75.9891 56 76.9708 168 76.9907 132 132.978 63 134.9567 999 147.8949 87 149.0077 277 150.0112 57 150.9954 314 152.9689 221 164.8958 152 178.9294 703 192.9431 206 193.953 53 208.9779 748 225.0274 63 NAME: N-Acetyl-DL-serine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 146.04536 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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(NC(C)=O)C(O)=O INCHI: InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10) INCHIKEY: InChIKey=FXXQXVWKAPAHOQ-YYFHGVSXSA-N COLLISIONENERGY: FORMULA: C5H9NO4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100828; CAS 97-14-3; CHEMSPIDER 312807; PUBCHEM CID; Comment: PrecursorMz=146.04536, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 74.0271 999 116.035 613 146.0454 718 NAME: alpha-Methyl-DL-histidine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 168.07732 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=FXXQXVWKAPAHOQ-YYFHGVSXSA-N COLLISIONENERGY: FORMULA: C7H11N3O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100829; CAS 587-20-2; CHEMSPIDER 3598122; PUBCHEM CID; Comment: PrecursorMz=168.07732, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 8 80.0389 86 81.0468 71 86.0258 114 107.0618 512 122.0723 51 124.0887 110 151.0515 64 168.0773 999 NAME: 3-Hydroxy-3-methylglutaric acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 161.04502 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=RFWGNJVPRPZQPR-YYFHGVSXSA-N COLLISIONENERGY: FORMULA: C6H10O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100830; CAS 503-49-1; CHEMSPIDER 1600; KEGG C03761; KNAPSACK C00001187; PUBCHEM CID; Comment: PrecursorMz=161.04502, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 7 57.036 189 99.045 999 101.0238 285 143.8891 167 160.8419 687 160.8917 375 161.045 611 NAME: 3-Indoxyl sulfate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 212.00178 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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]2)[c@@H][c@@](n1)[c@]([c@H]2)[c@@]([c@@H]1)OS(O)(=O)=O INCHI: InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) INCHIKEY: InChIKey=RFWGNJVPRPZQPR-YYFHGVSXSA-N COLLISIONENERGY: FORMULA: C8H7NO4S RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100831; CAS 487-94-5; CHEMSPIDER 9840; PUBCHEM CID; Comment: PrecursorMz=212.00178, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 79.9588 999 80.9665 529 132.046 533 212.0018 980 NAME: Gentisic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 153.01881 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=RFWGNJVPRPZQPR-YYFHGVSXSA-N COLLISIONENERGY: FORMULA: C7H6O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100832; CAS 490-79-9; CHEMSPIDER 3350; KEGG C00628; KNAPSACK C00002648; PUBCHEM CID; Comment: PrecursorMz=153.01881, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 108.0218 934 109.0294 999 153.0188 663 NAME: Methylsuccinic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 131.03446 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)C(O)=O INCHI: InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9) INCHIKEY: InChIKey=GRHWEVYJIHXESA-HBHDJDHDSA-N COLLISIONENERGY: FORMULA: C5H8O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100833; CAS 498-21-5; CHEMSPIDER 9922; PUBCHEM CID; Comment: PrecursorMz=131.03446, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 2 87.0455 999 131.0345 497 NAME: Methylsuccinic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 131.03446 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)C(O)=O INCHI: InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9) INCHIKEY: InChIKey=GRHWEVYJIHXESA-HBHDJDHDSA-N COLLISIONENERGY: 30 FORMULA: C5H8O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100834; CAS 498-21-5; CHEMSPIDER 9922; PUBCHEM CID; Comment: PrecursorMz=131.03446, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 2 87.0453 999 131.0345 513 NAME: L-3-Methylhistidine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 168.07732 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=GRHWEVYJIHXESA-HBHDJDHDSA-N COLLISIONENERGY: FORMULA: C7H11N3O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100835; CAS 368-16-1; CHEMSPIDER 58494; KEGG C01152; PUBCHEM CID; Comment: PrecursorMz=168.07732, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 72.0102 101 107.0621 50 151.0513 412 168.0773 999 NAME: D-(+)-Glyceric acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 105.01881 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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(O)=O INCHI: InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 INCHIKEY: InChIKey=KIMXDNDGPDJFEL-DUUCGKCHSA-N COLLISIONENERGY: FORMULA: C3H6O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100836; CAS 473-81-4; CHEMSPIDER 388334; KAPPAVIEW KPC00571; KEGG C00258; KNAPSACK C00001185; PUBCHEM CID; Comment: PrecursorMz=105.01881, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 72.994 98 75.0098 122 105.0188 999 NAME: DL-5-Hydroxylysine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 161.09264 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=KIMXDNDGPDJFEL-DUUCGKCHSA-N COLLISIONENERGY: FORMULA: C6H14N2O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100837; CAS 1190-94-9; CHEMSPIDER 1002; PUBCHEM CID; Comment: PrecursorMz=161.09264, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 7 115.0874 111 125.0718 57 143.0823 138 143.8905 173 160.843 152 160.8926 411 161.0926 999 NAME: DL-3-Aminoisobutyric acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 102.05553 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=KIMXDNDGPDJFEL-DUUCGKCHSA-N COLLISIONENERGY: FORMULA: C4H9NO2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100838; CAS 144-90-1; CHEMSPIDER 58481; KEGG C05145; PUBCHEM CID; Comment: PrecursorMz=102.05553, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 2 73.0306 331 102.0555 999 NAME: DL-3-(4-Hydroxyphenyl)lactic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 181.05011 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)Cc(c1)ccc(O)c1 INCHI: InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) INCHIKEY: InChIKey=DWCNMHMZSYJSGO-IMJCQESISA-N COLLISIONENERGY: FORMULA: C9H10O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100839; CAS 306-23-0; CHEMSPIDER 9010; KEGG C03672; PUBCHEM CID; Comment: PrecursorMz=181.05011, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 7 72.994 159 119.0507 486 134.037 218 135.0452 753 163.0398 828 180.8585 91 181.0501 999 NAME: D-Alloisoleucine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 130.08682 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=DWCNMHMZSYJSGO-IMJCQESISA-N COLLISIONENERGY: FORMULA: C6H13NO2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100840; CAS 1509-35-9; CHEMSPIDER 85019; KEGG C06418; PUBCHEM CID; Comment: PrecursorMz=130.08682, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 1 130.0868 999 NAME: L-2-Aminobutyric acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 102.05553 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=DWCNMHMZSYJSGO-IMJCQESISA-N COLLISIONENERGY: FORMULA: C4H9NO2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100841; CAS 1492-24-6; CHEMSPIDER 72524; KEGG C02356; LIPIDMAPS LMFA01100034; PUBCHEM CID; Comment: PrecursorMz=102.05553, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 1 102.0555 999 NAME: O-Phosphoethanolamine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 140.01129 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QTOF INSTRUMENT: UPLC Q-Tof Premier, Waters Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN. License: CC BY-SA SMILES: NCCOP(O)(O)=O INCHI: InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6) INCHIKEY: InChIKey=ATBRMGSBZUFAPJ-UNNYNMINSA-N COLLISIONENERGY: FORMULA: C2H8NO4P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100842; CAS 1071-23-4; CHEMSPIDER 990; KAPPAVIEW KPC00894; KEGG C00346; PUBCHEM CID; Comment: PrecursorMz=140.01129, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 2 78.9599 999 140.0113 123 NAME: 2-Hydroxyisocaproic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 131.07084 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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(O)C(O)=O INCHI: InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9) INCHIKEY: InChIKey=ATBRMGSBZUFAPJ-UNNYNMINSA-N COLLISIONENERGY: FORMULA: C6H12O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100843; CAS 498-36-2; CHEMSPIDER 388986; KEGG C03264; PUBCHEM CID; Comment: PrecursorMz=131.07084, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 69.0359 65 85.0667 801 131.0708 999 NAME: 1,3-Dihydroxyacetone dimer; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 179.05559 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)(C1)OCC(O)(CO)O1 INCHI: InChI=1S/C6H12O6/c7-1-5(9)3-12-6(10,2-8)4-11-5/h7-10H,1-4H2 INCHIKEY: InChIKey=ATBRMGSBZUFAPJ-UNNYNMINSA-N COLLISIONENERGY: FORMULA: C6H12O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100844; CAS 62147-49-3; CHEMSPIDER 3391434; KAPPAVIEW KPC00470; PUBCHEM CID; Comment: PrecursorMz=179.05559, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 8 118.9434 54 135.0446 109 145.9557 59 148.9621 70 161.9517 212 162.9612 74 178.9324 999 178.991 63 NAME: L-Anserine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 239.11443 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=NLSKTRPDDPYIMQ-UNNYNMINSA-N COLLISIONENERGY: FORMULA: C10H16N4O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100845; CAS 584-85-0; CHEMSPIDER 100482; KEGG C01262; PUBCHEM CID; Comment: PrecursorMz=239.11443, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 7 151.0507 144 164.8955 167 166.0987 229 168.0772 999 223.0287 279 238.915 100 239.1144 738 NAME: DL-4-Hydroxy-3-methoxymandelic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 197.04502 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)ccc1C(O)C(O)=O INCHI: InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13) INCHIKEY: InChIKey=NLSKTRPDDPYIMQ-UNNYNMINSA-N COLLISIONENERGY: FORMULA: C9H10O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100846; CAS 55-10-7; CHEMSPIDER 1207; KEGG C05584; PUBCHEM CID; Comment: PrecursorMz=197.04502, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 137.0244 999 138.0318 439 197.045 437 NAME: 2-Methylglutaric acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 145.05011 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)C(O)=O INCHI: InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10) INCHIKEY: InChIKey=NLSKTRPDDPYIMQ-UNNYNMINSA-N COLLISIONENERGY: FORMULA: C6H10O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100847; CAS 617-62-9; CHEMSPIDER 11549; PUBCHEM CID; Comment: PrecursorMz=145.05011, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 83.0503 133 101.0606 999 145.0501 606 NAME: Cysteine S-sulfate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 199.96877 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=WWOGFSBVRNWZBV-KVMLNOKXSA-N COLLISIONENERGY: FORMULA: C3H7NO5S2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100848; CAS 1637-71-4; CHEMSPIDER 102939; KEGG C05824; PUBCHEM CID; Comment: PrecursorMz=199.96877, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 7 74.0082 543 79.9581 80 80.966 999 112.9376 255 120.0123 359 136.0072 729 199.9688 709 NAME: Xanthosine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 283.06788 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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(=O)NC(=O)2 INCHI: InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 INCHIKEY: InChIKey=WWOGFSBVRNWZBV-KVMLNOKXSA-N COLLISIONENERGY: FORMULA: C10H12N4O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100849; CAS 146-80-5; CHEMSPIDER 58484; KAPPAVIEW KPC01094; KEGG C01762; KNAPSACK C00007221; PUBCHEM CID; Comment: PrecursorMz=283.06788, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 108.0205 194 151.0259 999 283.0679 211 NAME: 2-Hydroxyphenylacetic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 151.03954 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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(O)ccc1 INCHI: InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIKEY: InChIKey=WWOGFSBVRNWZBV-KVMLNOKXSA-N COLLISIONENERGY: FORMULA: C8H8O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100850; CAS 614-75-5; CHEMSPIDER 11476; KEGG C05852; PUBCHEM CID; Comment: PrecursorMz=151.03954, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 2 107.0497 999 151.0395 104 NAME: N-Acetyl-DL-aspartic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 174.04027 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=DBMBBXZYRBRWPB-OLHICTJMSA-N COLLISIONENERGY: FORMULA: C6H9NO5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100851; CAS 2545-40-6; CHEMSPIDER 58576; KEGG C01042; PUBCHEM CID; Comment: PrecursorMz=174.04027, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 7 58.031 68 88.0404 999 114.0202 172 115.0037 126 130.0506 236 156.0298 77 174.0403 515 NAME: Methyl 5-chloro-5-oxovalerate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 163.01622 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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(=O)CCCC(=O)Cl INCHI: InChI=1S/C6H9ClO3/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3 INCHIKEY: InChIKey=DBMBBXZYRBRWPB-OLHICTJMSA-N COLLISIONENERGY: FORMULA: C6H9ClO3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100852; CAS 1501-26-4; CHEMSPIDER 66549; PUBCHEM CID; Comment: PrecursorMz=163.01622, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 2 145.8568 450 162.8555 999 NAME: Methyl 5-chloro-5-oxovalerate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 163.01622 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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(=O)CCCC(=O)Cl INCHI: InChI=1S/C6H9ClO3/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3 INCHIKEY: InChIKey=DBMBBXZYRBRWPB-OLHICTJMSA-N COLLISIONENERGY: 30 FORMULA: C6H9ClO3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100853; CAS 1501-26-4; CHEMSPIDER 66549; PUBCHEM CID; Comment: PrecursorMz=163.01622, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 2 145.8305 999 162.8287 100 NAME: Glycyl-L-proline; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 171.07699 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=JLIYCCOXPQPUOY-UEXZJQTBSA-N COLLISIONENERGY: FORMULA: C7H12N2O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100854; CAS 704-15-4; CHEMSPIDER 2282246; PUBCHEM CID; Comment: PrecursorMz=171.07699, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 98.0618 53 114.0558 999 127.0878 165 171.077 920 NAME: N-Tigloylglycine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 156.06609 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=JLIYCCOXPQPUOY-UEXZJQTBSA-N COLLISIONENERGY: FORMULA: C7H11NO3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100855; CAS 35842-45-6; CHEMSPIDER 4945715; PUBCHEM CID; Comment: PrecursorMz=156.06609, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 5 74.0258 175 96.0463 88 110.0617 64 112.0772 421 156.0661 999 NAME: (-)-Riboflavin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 375.13048 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=JLIYCCOXPQPUOY-UEXZJQTBSA-N COLLISIONENERGY: FORMULA: C17H20N4O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100856; CAS 83-88-5; CHEMSPIDER 431981; KEGG C00255; KNAPSACK C00001552; PUBCHEM CID; Comment: PrecursorMz=375.13048, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 5 212.0835 213 241.0736 128 243.0878 54 255.0891 999 375.1305 179 NAME: DL-2-Hydroxyvaleric acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 117.05519 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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(O)C(O)=O INCHI: InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8) INCHIKEY: InChIKey=XWWHPWNSSSAMOV-AQOPNEMVSA-N COLLISIONENERGY: FORMULA: C5H10O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100857; CAS 617-31-2; CHEMSPIDER 88482; LIPIDBANK DFA0273; LIPIDMAPS LMFA01050007; PUBCHEM CID; Comment: PrecursorMz=117.05519, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 71.0507 630 116.9296 39 117.0552 999 NAME: D-(+)-Pantothenic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 218.10287 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=XWWHPWNSSSAMOV-AQOPNEMVSA-N COLLISIONENERGY: FORMULA: C9H17NO5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100858; CAS 79-83-4; CHEMSPIDER 6361; KAPPAVIEW KPC00867; KEGG C00864; KNAPSACK C00001550; PUBCHEM CID; Comment: PrecursorMz=218.10287, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 6 71.0156 84 71.0512 266 88.0407 999 99.0457 88 146.0816 611 218.1029 520 NAME: 1,6-Anhydro-beta-D-glucose; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 161.04502 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=XWWHPWNSSSAMOV-AQOPNEMVSA-N COLLISIONENERGY: 30 FORMULA: C6H10O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100859; CAS 498-07-7; CHEMSPIDER 9587432; KNAPSACK C00007411; PUBCHEM CID; Comment: PrecursorMz=161.04502, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 2 143.8917 999 160.8933 62 NAME: Oxypurinol; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 151.02562 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=LRZHHNAKZUMMFF-KELFVZTASA-N COLLISIONENERGY: FORMULA: C5H4N4O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100860; CAS 2465-59-0; CHEMSPIDER 4483; KEGG C07599; PUBCHEM CID; Comment: PrecursorMz=151.02562, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 2 108.0215 75 151.0256 999 NAME: trans-Aconitic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 173.00864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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(=CC(O)=O)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=LRZHHNAKZUMMFF-KELFVZTASA-N COLLISIONENERGY: FORMULA: C6H6O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100861; CAS 4023-65-8; CHEMSPIDER 392201; KAPPAVIEW KPC00385; KEGG C02341; KNAPSACK C00001177; PUBCHEM CID; Comment: PrecursorMz=173.00864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 2 85.0291 999 129.0165 281 NAME: Dulcitol; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 181.07123 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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 INCHIKEY: InChIKey=LRZHHNAKZUMMFF-KELFVZTASA-N COLLISIONENERGY: FORMULA: C6H14O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100862; CAS 608-66-2; CHEMSPIDER 11357; KEGG C01697; KNAPSACK C00001160; PUBCHEM CID; Comment: PrecursorMz=181.07123, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 11 59.0155 144 71.0151 390 73.03 73 83.016 60 85.0303 99 89.0252 165 101.0246 691 113.0239 56 119.0352 75 163.0613 124 181.0712 999 NAME: 2-Oxobutyric acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 101.02389 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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(=O)C(O)=O INCHI: InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7) INCHIKEY: InChIKey=LWZOTQFXKGNRCE-JJEIFUTQSA-N COLLISIONENERGY: FORMULA: C4H6O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100863; CAS 600-18-0; CHEMSPIDER 57; KAPPAVIEW KPC00129; KEGG C00109; KNAPSACK C00019675; LIPIDBANK DFA0386; LIPIDMAPS LMFA01060002; PUBCHEM CID; Comment: PrecursorMz=101.02389, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 1 101.0239 999 NAME: Kynurenic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 188.03479 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=LWZOTQFXKGNRCE-JJEIFUTQSA-N COLLISIONENERGY: FORMULA: C10H7NO3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100864; CAS 492-27-3; CHEMSPIDER 3712; KEGG C01717; PUBCHEM CID; Comment: PrecursorMz=188.03479, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 2 144.0444 999 188.0348 87 NAME: 2-Oxovaleric acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 115.03954 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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(=O)C(O)=O INCHI: InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8) INCHIKEY: InChIKey=LWZOTQFXKGNRCE-JJEIFUTQSA-N COLLISIONENERGY: FORMULA: C5H8O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100865; CAS 1821-02-9; CHEMSPIDER 67142; KEGG C06255; LIPIDBANK DFA0388; LIPIDMAPS LMFA01060004; PUBCHEM CID; Comment: PrecursorMz=115.03954, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 1 115.0395 999 NAME: Phosphocholine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 182.05824 PRECURSORTYPE: [M-2H]- INSTRUMENTTYPE: LC-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=MNWJVLHNHTWDPE-UVHZPMDKSA-N COLLISIONENERGY: FORMULA: C5H15NO4P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100866; CAS 3616-04-4; CHEMSPIDER 989; KAPPAVIEW KPC00893; KEGG C00588; KNAPSACK C00007299; PUBCHEM CID; Comment: PrecursorMz=182.05824, PrecursorType=[M-2H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 8 52.9646 170 59.5593 170 65.8643 154 66.3496 164 78.9429 246 81.1398 170 87.5454 161 181.8149 999 NAME: Glycocyamine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 116.04602 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=MNWJVLHNHTWDPE-UVHZPMDKSA-N COLLISIONENERGY: FORMULA: C3H7N3O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100867; CAS 352-97-6; CHEMSPIDER 743; KEGG C00581; PUBCHEM CID; Comment: PrecursorMz=116.04602, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 74.0261 999 115.9213 55 116.046 99 NAME: 1,3-Dimethyluric acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 195.05184 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=MNWJVLHNHTWDPE-UVHZPMDKSA-N COLLISIONENERGY: FORMULA: C7H8N4O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100868; CAS 944-73-0; CHEMSPIDER 63527; PUBCHEM CID; Comment: PrecursorMz=195.05184, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 6 110.0371 155 137.0235 104 138.0318 123 180.0298 309 195.0518 999 195.4028 37 NAME: 1,3-Dimethyluric acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 195.05184 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=NJMHOTZUOLYJOC-ZZBLBEGESA-N COLLISIONENERGY: 30 FORMULA: C7H8N4O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100869; CAS 944-73-0; CHEMSPIDER 63527; PUBCHEM CID; Comment: PrecursorMz=195.05184, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 11 68.0022 143 83.0252 252 94.0047 129 110.0355 934 111.0192 164 121.9998 63 123.0073 254 137.0223 999 138.03 151 180.0279 336 195.0518 66 NAME: ParaXanthine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 179.05692 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=NJMHOTZUOLYJOC-ZZBLBEGESA-N COLLISIONENERGY: FORMULA: C7H8N4O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100870; CAS 611-59-6; CHEMSPIDER 4525; KEGG C13747; PUBCHEM CID; Comment: PrecursorMz=179.05692, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 10 107.0114 41 108.0235 59 122.0357 999 135.0126 36 161.8861 122 162.8907 44 164.0334 222 178.8629 32 178.8889 56 179.0569 997 NAME: 3-Methylxanthine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 165.04127 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=NJMHOTZUOLYJOC-ZZBLBEGESA-N COLLISIONENERGY: FORMULA: C6H6N4O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100871; CAS 1076-22-8; CHEMSPIDER 63805; KEGG C16357; PUBCHEM CID; Comment: PrecursorMz=165.04127, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 8 79.0185 41 94.0422 83 122.0361 346 147.8946 30 149.01 32 150.0186 171 164.8959 63 165.0413 999 NAME: DL-3,4-Dihydroxymandelic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 183.02937 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=KQQGGCZHLHGDHS-ZZBLBEGESA-N COLLISIONENERGY: FORMULA: C8H8O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100872; CAS 775-01-9; CHEMSPIDER 77371; KEGG C05580; PUBCHEM CID; Comment: PrecursorMz=183.02937, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 137.0242 999 139.04 66 183.0294 305 NAME: 3-Hydroxymandelic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 167.03446 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)cc1 INCHI: InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12) INCHIKEY: InChIKey=KQQGGCZHLHGDHS-ZZBLBEGESA-N COLLISIONENERGY: FORMULA: C8H8O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100873; CAS 17119-15-2; CHEMSPIDER 78444; PUBCHEM CID; Comment: PrecursorMz=167.03446, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 121.0287 999 123.0441 235 167.0345 122 NAME: DL-Mandelic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 151.03954 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)cccc1 INCHI: InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11) INCHIKEY: InChIKey=KQQGGCZHLHGDHS-ZZBLBEGESA-N COLLISIONENERGY: FORMULA: C8H8O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100874; CAS 90-64-2; CHEMSPIDER 1253; KEGG C01984; PUBCHEM CID; Comment: PrecursorMz=151.03954, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 107.0502 419 148.9006 34 151.0395 999 NAME: L-(-)-Mandelic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 151.03954 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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](O)c(c1)cccc1 INCHI: InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1 INCHIKEY: InChIKey=LGIFPLOCVVLNMS-HNHLYWLCSA-N COLLISIONENERGY: FORMULA: C8H8O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100875; CAS 611-71-2; CHEMSPIDER 11420; KEGG C01983; PUBCHEM CID; Comment: PrecursorMz=151.03954, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 2 107.0502 416 151.0395 999 NAME: 4-Pyridoxic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 182.04536 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=LGIFPLOCVVLNMS-HNHLYWLCSA-N COLLISIONENERGY: FORMULA: C8H9NO4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100876; CAS 82-82-6; CHEMSPIDER 6467; KEGG C00847; PUBCHEM CID; Comment: PrecursorMz=182.04536, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 108.0458 725 138.0558 999 182.0454 486 NAME: Mucic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 209.02977 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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(O)C(O)C(O)C(O)=O INCHI: InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4- INCHIKEY: InChIKey=LGIFPLOCVVLNMS-HNHLYWLCSA-N COLLISIONENERGY: FORMULA: C6H10O8 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100877; CAS 526-99-8; CHEMSPIDER 2301286; KEGG C00879; PUBCHEM CID; Comment: PrecursorMz=209.02977, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 7 71.0149 267 72.9944 103 85.0297 999 133.0113 139 191.0189 184 197.805 92 209.0298 614 NAME: N-Acetyl-DL-glutamic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 188.05592 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=KNMJILKSMXODBE-KKAKRDGQSA-N COLLISIONENERGY: FORMULA: C7H11NO5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100878; CAS 5817-08-3; CHEMSPIDER 64077; KAPPAVIEW KPC00801; KEGG C00624; PUBCHEM CID; Comment: PrecursorMz=188.05592, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 7 100.0766 214 102.0561 999 128.0347 992 144.0657 323 146.0462 98 170.0453 316 188.0559 677 NAME: N-Carbamoyl-DL-aspartic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 175.03552 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)NC(CC(O)=O)C(O)=O INCHI: InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12) INCHIKEY: InChIKey=KNMJILKSMXODBE-KKAKRDGQSA-N COLLISIONENERGY: FORMULA: C5H8N2O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100879; CAS 923-37-5; CHEMSPIDER 84022; KAPPAVIEW KPC00363; KEGG C00438; KNAPSACK C00007265; PUBCHEM CID; Comment: PrecursorMz=175.03552, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 88.0422 449 115.0052 121 132.0317 999 175.0355 53 NAME: D-Tartaric acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 149.00864 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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](O)[C@H](O)C(O)=O INCHI: InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1 INCHIKEY: InChIKey=KNMJILKSMXODBE-KKAKRDGQSA-N COLLISIONENERGY: FORMULA: C4H6O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100880; CAS 147-71-7; CHEMSPIDER 388726; KEGG C02107; PUBCHEM CID; Comment: PrecursorMz=149.00864, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 8 59.0158 85 72.9935 302 74.9899 59 87.0094 651 103.0044 87 104.9287 74 148.903 178 149.0086 999 NAME: 3,5-Dibromo-L-tyrosine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 335.88711 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=XLVQONNNXNCFCA-KKAKRDGQSA-N COLLISIONENERGY: FORMULA: C9H9Br2NO3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100881; CAS 300-38-9; CHEMSPIDER 60854; KEGG C03224; PUBCHEM CID; Comment: PrecursorMz=335.88711, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 78.92 999 261.8645 94 274.8714 189 335.8871 386 NAME: 3-Chloro-L-tyrosine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 214.02712 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=XLVQONNNXNCFCA-KKAKRDGQSA-N COLLISIONENERGY: FORMULA: C9H10ClNO3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100882; CAS 7423-93-0; CHEMSPIDER 99636; PUBCHEM CID; Comment: PrecursorMz=214.02712, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 7 72.0097 147 89.0396 178 117.0339 587 134.0603 96 153.0103 270 197.0006 589 214.0271 999 NAME: But-3-enylglucosinolate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 409.9982 PRECURSORTYPE: [M+K-2H]- INSTRUMENTTYPE: LC-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=XLVQONNNXNCFCA-KKAKRDGQSA-N COLLISIONENERGY: FORMULA: C11H19NO9S2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100883; CAS 19041-09-9; CHEMSPIDER 7827543; KEGG C08415; KNAPSACK C00007586; PUBCHEM CID; Comment: PrecursorMz=409.9982, PrecursorType=[M+K-2H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 7 63.9637 225 79.9599 172 95.9541 192 96.9628 127 134.9161 448 247.945 999 409.9982 116 NAME: (2R)-2-Hydroxybut-3-enylglucosinolate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 425.99312 PRECURSORTYPE: [M+K-2H]- INSTRUMENTTYPE: LC-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=ASOANYACTYMGJF-HFGADFBFSA-N COLLISIONENERGY: FORMULA: C11H19NO10S2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100884; CAS 585-95-5; CHEMSPIDER 7850688; KEGG C08425; KNAPSACK C00001486; PUBCHEM CID; Comment: PrecursorMz=425.99312, PrecursorType=[M+K-2H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 15 63.9656 183 71.9916 195 79.953 152 95.9553 126 96.8322 144 96.9578 813 98.9543 96 134.9138 857 135.9741 213 161.9234 113 167.8958 109 207.9108 591 245.9359 189 263.9386 999 425.9931 136 NAME: (2S)-2-Hydroxybut-3-enylglucosinolate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 425.99312 PRECURSORTYPE: [M+K-2H]- INSTRUMENTTYPE: LC-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=ASOANYACTYMGJF-HFGADFBFSA-N COLLISIONENERGY: FORMULA: C11H19NO10S2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100885; CAS 19237-18-4; CHEMSPIDER 7851092; PUBCHEM CID; Comment: PrecursorMz=425.99312, PrecursorType=[M+K-2H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 12 63.9582 189 71.9806 141 74.987 190 95.9418 493 96.951 899 97.9443 139 98.9487 270 134.9032 321 190.8317 442 207.8909 199 263.9186 284 425.9931 999 NAME: Gluconasturtiin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 460.01385 PRECURSORTYPE: [M+K-2H]- INSTRUMENTTYPE: LC-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=ASOANYACTYMGJF-HFGADFBFSA-N COLLISIONENERGY: FORMULA: C15H21NO9S2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100886; CAS 499-30-9; CHEMSPIDER 7827541; KEGG C08417; KNAPSACK C00007350; PUBCHEM CID; Comment: PrecursorMz=460.01385, PrecursorType=[M+K-2H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 6 63.9636 251 79.9577 156 96.9582 79 134.9123 632 297.956 999 460.0139 74 NAME: DL-Pipecolinic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 128.07117 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=YZUGNJJKBIRSES-AJNUFMRMSA-N COLLISIONENERGY: FORMULA: C6H11NO2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100888; CAS 535-75-1; CHEMSPIDER 388365; KEGG C00408; KNAPSACK C00000210; PUBCHEM CID; Comment: PrecursorMz=128.07117, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 1 128.0712 999 NAME: Maleic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 115.00316 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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(O)=O INCHI: InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1- INCHIKEY: InChIKey=YZUGNJJKBIRSES-AJNUFMRMSA-N COLLISIONENERGY: FORMULA: C4H4O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100889; CAS 110-16-7; CHEMSPIDER 392248; KEGG C01384; KNAPSACK C00007417; PUBCHEM CID; Comment: PrecursorMz=115.00316, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 71.0156 999 114.9329 55 115.0032 461 NAME: D-(+)-Raffinose; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 503.16123 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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@@H](O)[C@H]2O[C@](CO)(O3)[C@@H](O)[C@H](O)[C@@H](CO)3)1 INCHI: InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 INCHIKEY: InChIKey=YZUGNJJKBIRSES-AJNUFMRMSA-N COLLISIONENERGY: FORMULA: C18H32O16 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100890; CAS 512-69-6; CHEMSPIDER 388379; KEGG C00492; KNAPSACK C00001145; PUBCHEM CID; Comment: PrecursorMz=503.16123, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 10 59.016 176 71.0156 373 87.0101 110 89.0256 383 101.0254 387 113.0253 198 161.0463 149 179.057 577 221.0684 445 503.1612 999 NAME: alpha-D-Glucose 1-phosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 259.02192 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)C1OP(O)(O)=O INCHI: InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1 INCHIKEY: InChIKey=RMTBNYGUARXAMT-GGDROOSUSA-N COLLISIONENERGY: FORMULA: C6H13O9P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100891; CAS 59-56-3; CHEMSPIDER 388311; KEGG C00103; KNAPSACK C00007482; PUBCHEM CID; Comment: PrecursorMz=259.02192, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 5 78.9599 999 96.9702 230 138.9801 93 241.0119 151 259.0219 300 NAME: Cyanidin-3-O-rhamnoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 431.09784 PRECURSORTYPE: [M-2H]- INSTRUMENTTYPE: LC-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=RMTBNYGUARXAMT-GGDROOSUSA-N COLLISIONENERGY: FORMULA: C21H21O10 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100892; CAS 768299-10-1; KNAPSACK C00006653; Comment: PrecursorMz=431.09784, PrecursorType=[M-2H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 6 147.0089 186 211.0405 120 255.0306 163 284.0336 914 285.0417 999 431.0978 722 NAME: Zearalenone; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 317.13892 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=RMTBNYGUARXAMT-GGDROOSUSA-N COLLISIONENERGY: FORMULA: C18H22O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100893; CAS 17924-92-4; CHEMSPIDER 4444897; KEGG C09981; KNAPSACK C00003025; LIPIDMAPS LMPK04000016; PUBCHEM CID; Comment: PrecursorMz=317.13892, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 10 130.0453 171 131.0527 380 147.0482 107 149.0641 111 160.0201 163 175.0435 320 187.0442 137 273.1557 189 317.1389 999 317.585 190 NAME: 4-Coumaric acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 163.03954 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=UNMLVGNWZDHBRA-PVSFMIOHSA-N COLLISIONENERGY: FORMULA: C9H8O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100894; CAS 501-98-4; CHEMSPIDER 553148; KAPPAVIEW KPC00195; KEGG C00811; KNAPSACK C00000580;C00000152; PUBCHEM CID; Comment: PrecursorMz=163.03954, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 5 101.0121 10 118.9791 10 145.8717 472 162.8717 999 163.0395 13 NAME: 4-Coumaric acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 163.03954 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=UNMLVGNWZDHBRA-PVSFMIOHSA-N COLLISIONENERGY: 30 FORMULA: C9H8O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100895; CAS 501-98-4; CHEMSPIDER 553148; KAPPAVIEW KPC00195; KEGG C00811; KNAPSACK C00000580;C00000152; PUBCHEM CID; Comment: PrecursorMz=163.03954, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 2 145.9019 999 162.9058 99 NAME: D-Glucuronic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 193.03485 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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(O)1 INCHI: InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6?/m0/s1 INCHIKEY: InChIKey=UNMLVGNWZDHBRA-PVSFMIOHSA-N COLLISIONENERGY: FORMULA: C6H10O7 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100896; CAS 6556-12-3; CHEMSPIDER 85463; KEGG C00191; KNAPSACK C00001123; PUBCHEM CID; Comment: PrecursorMz=193.03485, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 12 59.016 349 71.0157 685 72.9947 824 73.031 316 85.0303 596 89.0246 160 95.0144 161 101.025 326 103.0044 286 113.0249 999 131.036 254 193.0349 517 NAME: DL-Glyceric acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 105.01881 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)=O INCHI: InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7) INCHIKEY: InChIKey=ZMOFNTJDOXHCRX-FUBKJYJRSA-N COLLISIONENERGY: FORMULA: C3H6O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100897; CAS 473-81-4; CHEMSPIDER 388334; KAPPAVIEW KPC00571; KEGG C00258; KNAPSACK C00001185; PUBCHEM CID; Comment: PrecursorMz=105.01881, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 72.9937 96 75.0082 99 105.0188 999 NAME: Adenosine 3'-monophosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 346.05528 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=ZMOFNTJDOXHCRX-FUBKJYJRSA-N COLLISIONENERGY: FORMULA: C10H14N5O7P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100898; CAS 84-21-9; CHEMSPIDER 37610; KEGG C01367; KNAPSACK C00019350; PUBCHEM CID; Comment: PrecursorMz=346.05528, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 5 78.9602 999 96.9704 259 134.0473 571 211.0013 955 346.0553 490 NAME: Arachidonic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 303.23242 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QTOF INSTRUMENT: UPLC Q-Tof Premier, Waters Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN. License: CC BY-SA SMILES: CCCCCC=CCC=CCC=CCC=CCCCC(O)=O INCHI: InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15- INCHIKEY: InChIKey=ZMOFNTJDOXHCRX-FUBKJYJRSA-N COLLISIONENERGY: FORMULA: C20H32O2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100899; CAS 506-32-1; CHEMSPIDER 392692; KEGG C00219; KNAPSACK C00000388; LIPIDBANK DFA0213; LIPIDMAPS LMFA01030001; PUBCHEM CID; Comment: PrecursorMz=303.23242, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 9 156.8889 412 159.8858 747 160.8858 999 161.8904 260 162.8879 492 234.9044 321 272.785 317 302.7744 696 303.7733 492 NAME: Quercetin-3-D-xyloside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 433.07711 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=UDCWMKJVKMPGDB-KWQUQPGISA-N COLLISIONENERGY: FORMULA: C20H18O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100900; CAS 549-32-6; CHEMSPIDER 4478823; KNAPSACK C00005370; PUBCHEM CID; Comment: PrecursorMz=433.07711, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 10 151.0056 120 179.0009 59 199.0434 51 227.0377 80 243.0329 232 255.0331 368 271.0276 767 300.03 999 301.0391 590 433.0771 703 NAME: L-Citrulline; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 174.08789 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=UDCWMKJVKMPGDB-KWQUQPGISA-N COLLISIONENERGY: FORMULA: C6H13N3O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100901; CAS 372-75-8; CHEMSPIDER 9367; KAPPAVIEW KPC00390; KEGG C00327; KNAPSACK C00001348; PUBCHEM CID; Comment: PrecursorMz=174.08789, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 2 131.082 999 174.0879 50 NAME: Galactinol; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 341.10841 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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]([C@H](O)2)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)2 INCHI: InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1 INCHIKEY: InChIKey=UDCWMKJVKMPGDB-KWQUQPGISA-N COLLISIONENERGY: FORMULA: C12H22O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100902; CAS 3687-64-7; CHEMSPIDER 388558; KEGG C01235; KNAPSACK C00001162; PUBCHEM CID; Comment: PrecursorMz=341.10841, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 15 59.0154 282 71.0151 533 73.031 62 85.0302 170 87.0093 206 89.0248 445 97.03 52 101.0247 519 113.0246 210 119.0352 112 125.0248 87 143.0347 126 161.0452 400 179.0563 600 341.1084 999 NAME: D-(+)-Melezitose; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 503.16123 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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]([C@H](O)3)[C@@](CO)(O[C@H](CO)3)O[C@@H](O2)[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)2 INCHI: InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1 INCHIKEY: InChIKey=AVKOSBZBWSUEOK-AUJHOTQJSA-N COLLISIONENERGY: FORMULA: C18H32O16 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100903; CAS 597-12-6; CHEMSPIDER 83787; KEGG C08243; KNAPSACK C00001141; PUBCHEM CID; Comment: PrecursorMz=503.16123, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 12 59.0161 197 71.0158 361 89.0257 351 101.0256 576 113.0255 365 119.036 149 131.0363 165 143.0363 126 161.0468 140 179.0578 253 323.1015 469 503.1612 999 NAME: D-(-)-Mannitol; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 181.07123 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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([H])(O)C([H])(O)C([H])(O)C([H])(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-/m1/s1 INCHIKEY: InChIKey=AVKOSBZBWSUEOK-AUJHOTQJSA-N COLLISIONENERGY: FORMULA: C6H14O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100904; CAS 69-65-8; CHEMSPIDER 6015; KEGG C00392; KNAPSACK C00001165; PUBCHEM CID; Comment: PrecursorMz=181.07123, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 10 59.0155 160 71.015 563 73.0307 88 85.0297 108 89.0247 263 101.0247 470 113.0245 60 119.0359 78 163.0605 125 181.0712 999 NAME: Galactinol; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 341.10841 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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]([C@H](O)2)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)2 INCHI: InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1 INCHIKEY: InChIKey=AVKOSBZBWSUEOK-AUJHOTQJSA-N COLLISIONENERGY: FORMULA: C12H22O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100905; CAS 3687-64-7; CHEMSPIDER 388558; KEGG C01235; KNAPSACK C00001162; PUBCHEM CID; Comment: PrecursorMz=341.10841, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 12 59.0154 296 71.0153 509 85.0303 171 87.0095 216 89.025 446 101.025 535 113.0249 205 119.0351 109 143.0351 129 161.0456 420 179.0563 592 341.1084 999 NAME: Folic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 440.13188 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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](C(O)=O)NC(=O)c(c1)ccc(NCc(c3)nc(C(=O)2)c(n3)N=C(N)N2)c1 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)/t12-/m0/s1 INCHIKEY: InChIKey=CUSVKSYUKVCGOL-UYHBOPCKSA-N COLLISIONENERGY: FORMULA: C19H19N7O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100906; CAS 59-30-3; CHEMSPIDER 5815; KEGG C00504; KNAPSACK C00001539; PUBCHEM CID; Comment: PrecursorMz=440.13188, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 8 132.0442 443 175.0497 446 195.8123 226 197.8094 244 199.8086 116 311.0908 452 396.1439 186 440.1319 999 NAME: Peonidin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 299.05559 PRECURSORTYPE: [M-2H]- INSTRUMENTTYPE: LC-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([o+1]1)c(O)cc(c(O)2)c(cc(O)c2)1 INCHI: InChI=1S/C16H12O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-7H,1H3,(H3-,17,18,19,20)/p+1 INCHIKEY: InChIKey=CUSVKSYUKVCGOL-UYHBOPCKSA-N COLLISIONENERGY: FORMULA: C16H13O6 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100907; CAS 134-01-0; CHEMSPIDER 390370; KEGG C08726; PUBCHEM CID; Comment: PrecursorMz=299.05559, PrecursorType=[M-2H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 9 134.9682 197 151.0029 276 207.0281 270 208.9967 123 256.062 90 266.9895 249 283.0225 558 284.0571 171 299.0556 999 NAME: Delphinidin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 301.03485 PRECURSORTYPE: [M-2H]- INSTRUMENTTYPE: LC-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([o+1]2)c(cc(O)c2c(c3)cc(O)c(O)c(O)3)c(O)1 INCHI: InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p+1 INCHIKEY: InChIKey=CUSVKSYUKVCGOL-UYHBOPCKSA-N COLLISIONENERGY: FORMULA: C15H11O7 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100908; CAS 13270-61-6; CHEMSPIDER 114185; KEGG C05908; KNAPSACK C00020091; PUBCHEM CID; Comment: PrecursorMz=301.03485, PrecursorType=[M-2H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 9 156.8993 368 160.894 308 208.9769 208 268.9517 207 283.0015 670 284.9957 372 300.7894 337 300.9888 206 301.0349 999 NAME: Cyanidin-3-O-alpha-arabinopyranoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 417.08219 PRECURSORTYPE: [M-2H]- INSTRUMENTTYPE: LC-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=HJGQTBSNOJLBTK-HQXYHDJISA-N COLLISIONENERGY: FORMULA: C20H19O10 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100909; CAS 324533-66-6; KNAPSACK C00006650; Comment: PrecursorMz=417.08219, PrecursorType=[M-2H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 13 125.025 50 147.0085 102 148.0162 60 183.0464 51 211.0413 86 227.0353 87 239.0367 59 255.0306 163 256.0384 70 283.0255 106 284.0338 999 285.0412 245 417.0822 493 NAME: Peonidin-3-O-beta-galactopyranoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 461.10841 PRECURSORTYPE: [M-2H]- INSTRUMENTTYPE: LC-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=HJGQTBSNOJLBTK-HQXYHDJISA-N COLLISIONENERGY: FORMULA: C22H23O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100910; CAS 260256-26-6; KNAPSACK C00006680; Comment: PrecursorMz=461.10841, PrecursorType=[M-2H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 9 211.0406 160 227.0354 262 239.0366 107 255.0311 360 283.0263 657 284.0342 230 298.0497 999 299.0579 639 461.1084 761 NAME: Peonidin-3-O-alpha-arabinopyranoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 431.09784 PRECURSORTYPE: [M-2H]- INSTRUMENTTYPE: LC-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=HJGQTBSNOJLBTK-HQXYHDJISA-N COLLISIONENERGY: FORMULA: C21H21O10 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100911; CAS 792124-58-4; KNAPSACK C00006679; Comment: PrecursorMz=431.09784, PrecursorType=[M-2H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 10 183.0451 111 199.0407 96 211.0409 154 227.0354 303 255.0305 334 283.0264 690 284.0317 210 298.0492 999 299.057 677 431.0978 573 NAME: Delphinidin-3-O-beta-glucopyranoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 463.08767 PRECURSORTYPE: [M-2H]- INSTRUMENTTYPE: LC-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=TVGWIJGBIULYAO-RZDKZDEYSA-N COLLISIONENERGY: FORMULA: C21H21O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100912; CAS 6906-38-3; CHEMSPIDER 391783; KEGG C12138; KNAPSACK C00006698; PUBCHEM CID; Comment: PrecursorMz=463.08767, PrecursorType=[M-2H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 9 125.0252 160 147.0079 91 227.0337 91 255.0306 109 271.0269 187 299.0197 136 300.0284 999 301.0357 465 463.0877 741 NAME: Petunidin-3-O-beta-glucopyranoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 477.10332 PRECURSORTYPE: [M-2H]- INSTRUMENTTYPE: LC-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=TVGWIJGBIULYAO-RZDKZDEYSA-N COLLISIONENERGY: FORMULA: C22H23O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100913; CAS 71991-88-3; CHEMSPIDER 391784; KEGG C12139; KNAPSACK C00006722; PUBCHEM CID; Comment: PrecursorMz=477.10332, PrecursorType=[M-2H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 15 125.0244 224 187.0401 96 199.04 77 215.034 126 227.0363 115 243.0302 233 253.0157 64 255.0291 112 271.0265 325 272.0314 65 299.0209 628 300.0279 244 314.0438 999 315.0522 814 477.1033 997 NAME: Quercetin-3,4'-O-di-beta-glucopyranoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 625 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=TVGWIJGBIULYAO-RZDKZDEYSA-N COLLISIONENERGY: FORMULA: C27H30O17 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100914; CAS 29125-80-2; CHEMSPIDER 4478806; KNAPSACK C00005436; PUBCHEM CID; Comment: PrecursorMz=625, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 10 151.0036 177 178.9998 128 255.0343 109 271.0287 336 299.0255 392 300.0315 932 301.0391 940 462.0816 108 463.0919 999 625.1474 663 NAME: Quercetin-3,4'-O-di-beta-glucopyranoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 625 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=YUNDIYNGCYJSTC-IFFAFSIISA-N COLLISIONENERGY: 30 FORMULA: C27H30O17 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100915; CAS 29125-80-2; CHEMSPIDER 4478806; KNAPSACK C00005436; PUBCHEM CID; Comment: PrecursorMz=625, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 9 150.9969 59 178.9904 75 299.0066 294 300.0117 653 301.0204 999 302.0234 30 462.0558 49 463.0652 344 625.0999 46 NAME: Cyanidin-3-O-(2''-O-beta-xylopyranosyl-beta-glucopyranoside); LC-ESI-QTOF; MS2; CE PRECURSORMZ: 579.13501 PRECURSORTYPE: [M-2H]- INSTRUMENTTYPE: LC-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=YUNDIYNGCYJSTC-IFFAFSIISA-N COLLISIONENERGY: FORMULA: C26H29O15 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100916; CAS 63525-17-1; CHEMSPIDER 5034738; KNAPSACK C00006657; PUBCHEM CID; Comment: PrecursorMz=579.13501, PrecursorType=[M-2H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 5 255.0299 128 283.027 109 284.034 999 339.0522 99 579.135 747 NAME: Cyanidin-3-O-(2''-O-beta-glucopyranosyl-beta-glucopyranoside); LC-ESI-QTOF; MS2; CE PRECURSORMZ: 609.14558 PRECURSORTYPE: [M-2H]- INSTRUMENTTYPE: LC-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=YUNDIYNGCYJSTC-IFFAFSIISA-N COLLISIONENERGY: FORMULA: C27H31O16 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100917; CAS 38820-68-7; CHEMSPIDER 9344547; KEGG C16306; KNAPSACK C00006658; PUBCHEM CID; Comment: PrecursorMz=609.14558, PrecursorType=[M-2H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 8 147.0093 52 255.0323 106 256.0392 62 283.0255 118 284.0338 999 285.0416 76 339.0533 130 609.1456 797 NAME: Peonidin-3,5-O-di-beta-glucopyranoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 623.16123 PRECURSORTYPE: [M-2H]- INSTRUMENTTYPE: LC-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=MZEGXLYZBJHREF-LNVKAKPNSA-N COLLISIONENERGY: FORMULA: C28H33O16 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100918; CAS 47851-83-2; CHEMSPIDER 4589999; KNAPSACK C00006688; PUBCHEM CID; Comment: PrecursorMz=623.16123, PrecursorType=[M-2H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 9 147.0073 54 283.0272 94 284.0342 231 297.0421 359 298.0521 108 299.0569 999 460.1021 150 461.1102 833 623.1613 304 NAME: Delphinidin-3-O-(6''-O-alpha-rhamnopyranosyl-beta-glucopyranoside); LC-ESI-QTOF; MS2; CE PRECURSORMZ: 609.14558 PRECURSORTYPE: [M-2H]- INSTRUMENTTYPE: LC-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=MZEGXLYZBJHREF-LNVKAKPNSA-N COLLISIONENERGY: FORMULA: C27H31O16 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100919; CAS 15674-58-5; CHEMSPIDER 4590910; KEGG C16315; KNAPSACK C00006708; PUBCHEM CID; Comment: PrecursorMz=609.14558, PrecursorType=[M-2H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 5 125.0249 105 299.0208 97 300.029 710 301.0373 261 609.1456 999 NAME: Delphinidin-3-O-(6''-O-alpha-rhamnopyranosyl-beta-glucopyranoside); LC-ESI-QTOF; MS2; CE PRECURSORMZ: 609.14558 PRECURSORTYPE: [M-2H]- INSTRUMENTTYPE: LC-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=MZEGXLYZBJHREF-LNVKAKPNSA-N COLLISIONENERGY: 30 FORMULA: C27H31O16 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100920; CAS 15674-58-5; CHEMSPIDER 4590910; KEGG C16315; KNAPSACK C00006708; PUBCHEM CID; Comment: PrecursorMz=609.14558, PrecursorType=[M-2H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 6 125.0246 107 299.0199 36 300.0286 999 301.0364 326 315.0518 57 609.1456 44 NAME: Delphinidin-3-O-(2''-O-beta-xylopyranosyl-beta-glucopyranoside); LC-ESI-QTOF; MS2; CE PRECURSORMZ: 595.12993 PRECURSORTYPE: [M-2H]- INSTRUMENTTYPE: LC-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=SVVDSOGSSNNTFJ-HGRKVVHBSA-N COLLISIONENERGY: FORMULA: C26H29O16 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100921; CAS 178275-92-8; KNAPSACK C00006704; Comment: PrecursorMz=595.12993, PrecursorType=[M-2H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 5 271.0254 124 299.0219 141 300.0285 999 355.0489 113 595.1299 880 NAME: Cyanidin-3-O-(2''-O-beta-xylopyranosyl-beta-glucopyranoside)-5-O-beta-glucopyranoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 741.18783 PRECURSORTYPE: [M-2H]- INSTRUMENTTYPE: LC-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=SVVDSOGSSNNTFJ-HGRKVVHBSA-N COLLISIONENERGY: FORMULA: C32H39O20 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100922; CAS 73036-94-9; KNAPSACK C00006673; Comment: PrecursorMz=741.18783, PrecursorType=[M-2H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 6 283.0271 707 284.0345 475 339.0539 92 446.0875 512 579.1379 999 741.1878 686 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: 887.22461 PRECURSORTYPE: [M-2H]- INSTRUMENTTYPE: LC-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=SVVDSOGSSNNTFJ-HGRKVVHBSA-N COLLISIONENERGY: FORMULA: C41H45O22 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100923; CAS 763896-30-6; CHEMSPIDER 5034731; KNAPSACK C00006836; PUBCHEM CID; Comment: PrecursorMz=887.22461, PrecursorType=[M-2H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 7 283.026 194 284.0334 999 285.0405 61 339.0516 87 446.0869 171 725.172 967 887.2246 877 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: 887.22461 PRECURSORTYPE: [M-2H]- INSTRUMENTTYPE: LC-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=ZMHFWGFDQOCSHY-GEHFNBAWSA-N COLLISIONENERGY: 30 FORMULA: C41H45O22 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100924; CAS 763896-30-6; CHEMSPIDER 5034731; KNAPSACK C00006836; PUBCHEM CID; Comment: PrecursorMz=887.22461, PrecursorType=[M-2H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 9 283.0297 27 284.0363 345 285.0445 25 309.0443 33 339.0547 76 446.0921 104 579.1426 53 725.1777 999 887.2246 17 NAME: Petunidin-3-O-(6''-O-(4'''-O-E-coum)-alpha-rhamnopyranosyl-beta-glucopyranosyl)-5-O-beta-glucopyranoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 931.25083 PRECURSORTYPE: [M-2H]- INSTRUMENTTYPE: LC-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=ZMHFWGFDQOCSHY-GEHFNBAWSA-N COLLISIONENERGY: FORMULA: C43H49O23 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100925; CAS 106863-71-2; KEGG C16295; KNAPSACK C00006900; PUBCHEM CID; Comment: PrecursorMz=931.25083, PrecursorType=[M-2H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 14 125.0238 104 207.0256 31 299.025 65 300.0295 46 313.0379 54 314.0438 332 315.0516 812 329.073 35 476.0928 54 477.1069 566 623.1641 176 643.1786 36 769.1973 641 931.2509 999 NAME: Petunidin-3-O-(6''-O-(4'''-O-E-coum)-alpha-rhamnopyranosyl-beta-glucopyranosyl)-5-O-beta-glucopyranoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 931.25083 PRECURSORTYPE: [M-2H]- INSTRUMENTTYPE: LC-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=ZMHFWGFDQOCSHY-GEHFNBAWSA-N COLLISIONENERGY: 30 FORMULA: C43H49O23 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100926; CAS 106863-71-2; KEGG C16295; KNAPSACK C00006900; PUBCHEM CID; Comment: PrecursorMz=931.25083, PrecursorType=[M-2H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 10 125.0277 92 314.0509 126 315.0605 745 476.1081 49 477.1162 999 623.1734 300 643.1888 70 769.2147 850 931.2509 38 931.2856 37 NAME: E-3,4,5'-Trihydroxy-3'-glucopyranosylstilbene; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 405 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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(c2)cc(C=Cc(c3)cc(O)c(O)c3)cc(O)2)1 INCHI: InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-13-6-11(5-12(22)8-13)2-1-10-3-4-14(23)15(24)7-10/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1 INCHIKEY: InChIKey=HYNRGMFOPBCTJM-HPSMHGLRSA-N COLLISIONENERGY: FORMULA: C20H22O9 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100927; CAS 29884-49-9; CHEMSPIDER 4445028; KEGG C10245; KNAPSACK C00002870; PUBCHEM CID; Comment: PrecursorMz=405, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 6 159.0434 161 201.0559 125 241.0499 457 242.0522 303 243.0645 999 405.1158 212 NAME: alpha-D-Galactose-1-phosphate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 259.02192 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)=O INCHI: InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1 INCHIKEY: InChIKey=HYNRGMFOPBCTJM-HPSMHGLRSA-N COLLISIONENERGY: FORMULA: C6H13O9P RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100929; CAS 2255-14-3; CHEMSPIDER 110443; KEGG C00446; KNAPSACK C00007391; PUBCHEM CID; Comment: PrecursorMz=259.02192, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 5 78.96 999 96.9701 347 138.9802 71 241.0117 71 259.0219 394 NAME: Methyl Salicylate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 151.03954 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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(=O)c(c1)c(O)ccc1 INCHI: InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3 INCHIKEY: InChIKey=HYNRGMFOPBCTJM-HPSMHGLRSA-N COLLISIONENERGY: FORMULA: C8H8O3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100930; CAS 119-36-8; CHEMSPIDER 10724719; KEGG C12305; PUBCHEM CID; Comment: PrecursorMz=151.03954, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 6 67.0363 232 95.0369 333 123.0373 999 134.9916 89 136.0484 90 151.0395 515 NAME: L-Ethionine; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 162.0589 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=HZGGLLIOCMSPGP-XYMGAXSGSA-N COLLISIONENERGY: FORMULA: C6H13NO2S RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100931; CAS 13073-35-3; CHEMSPIDER 23916; KEGG C11227; PUBCHEM CID; Comment: PrecursorMz=162.0589, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 5 61.0135 999 144.8911 280 161.8938 653 162.0589 407 162.893 113 NAME: Deoxycholic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 391.28484 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)4)([H])(C(C)CCC(O)=O)CCC1(C(C3([H])CC4O)([H])CCC(C3(C)2)([H])CC(O)CC2)[H] INCHI: InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 INCHIKEY: InChIKey=HZGGLLIOCMSPGP-XYMGAXSGSA-N COLLISIONENERGY: FORMULA: C24H40O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100932; CAS 83-44-3; CHEMSPIDER 389318; KEGG C04483; LIPIDBANK BBA0040; LIPIDMAPS LMST04010040; PUBCHEM CID; Comment: PrecursorMz=391.28484, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 327.271 51 343.2659 56 345.2823 121 391.2849 999 NAME: Deoxycholic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 391.28484 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)4)([H])(C(C)CCC(O)=O)CCC1(C(C3([H])CC4O)([H])CCC(C3(C)2)([H])CC(O)CC2)[H] INCHI: InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 INCHIKEY: InChIKey=HZGGLLIOCMSPGP-XYMGAXSGSA-N COLLISIONENERGY: 30 FORMULA: C24H40O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100933; CAS 83-44-3; CHEMSPIDER 389318; KEGG C04483; LIPIDBANK BBA0040; LIPIDMAPS LMST04010040; PUBCHEM CID; Comment: PrecursorMz=391.28484, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 7 327.2694 282 329.2844 100 343.2641 304 345.2805 727 347.2967 177 355.2648 156 391.2849 999 NAME: Palatinose; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 341.10841 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=HVUVLPLEPNJPQG-MKZPGMNCSA-N COLLISIONENERGY: FORMULA: C12H22O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100934; CAS 15132-06-6; CHEMSPIDER 388649; KEGG C01742; PUBCHEM CID; Comment: PrecursorMz=341.10841, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 15 59.015 372 71.0148 822 73.0305 84 83.0141 64 85.0298 99 89.0237 598 101.0234 999 113.0233 298 119.0333 270 131.0331 89 143.0345 119 161.0447 214 179.0539 848 221.0646 583 341.1084 57 NAME: Scopoletin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 191.03446 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=HVUVLPLEPNJPQG-MKZPGMNCSA-N COLLISIONENERGY: FORMULA: C10H8O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100935; CAS 92-61-5; CHEMSPIDER 4444113; KEGG C01752; KNAPSACK C00002499; PUBCHEM CID; Comment: PrecursorMz=191.03446, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 5 104.0268 343 120.0218 106 148.0159 281 176.0106 999 191.0345 351 NAME: Daphnetin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 177.01881 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=HVUVLPLEPNJPQG-MKZPGMNCSA-N COLLISIONENERGY: FORMULA: C9H6O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100936; CAS 486-35-1; CHEMSPIDER 4444191; KEGG C03093; KNAPSACK C00002462; PUBCHEM CID; Comment: PrecursorMz=177.01881, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 6 93.0357 106 105.0356 108 121.0301 201 133.0304 101 149.0251 106 177.0188 999 NAME: Daphnetin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 177.01881 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=BYXUAMYDPJGJNM-GPVKSKMESA-N COLLISIONENERGY: 30 FORMULA: C9H6O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100937; CAS 486-35-1; CHEMSPIDER 4444191; KEGG C03093; KNAPSACK C00002462; PUBCHEM CID; Comment: PrecursorMz=177.01881, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 12 65.0409 80 67.0195 128 75.0245 50 77.0402 122 79.0195 77 92.0261 71 93.0344 662 105.0338 124 121.0286 999 132.0205 171 149.0239 142 177.0188 72 NAME: 6,7-Dihydroxycoumarin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 177.01881 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=BYXUAMYDPJGJNM-GPVKSKMESA-N COLLISIONENERGY: FORMULA: C9H6O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100938; CAS 305-01-1; CHEMSPIDER 4444764; KEGG C09263; KNAPSACK C00002471; PUBCHEM CID; Comment: PrecursorMz=177.01881, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 14 77.0411 36 79.0206 13 81.0363 33 89.0412 126 93.0361 41 105.0357 198 107.0145 31 121.0304 33 133.0306 308 149.0251 59 177.0188 999 177.2365 15 177.353 42 178.0287 11 NAME: 6,7-Dihydroxycoumarin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 177.01881 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=BYXUAMYDPJGJNM-GPVKSKMESA-N COLLISIONENERGY: 30 FORMULA: C9H6O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100939; CAS 305-01-1; CHEMSPIDER 4444764; KEGG C09263; KNAPSACK C00002471; PUBCHEM CID; Comment: PrecursorMz=177.01881, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 23 65.0044 33 65.0418 74 67.0193 87 68.9981 30 75.0246 54 77.0404 427 79.0197 402 81.0352 295 82.0074 63 89.0397 999 91.0192 38 93.0346 485 95.0125 35 103.0186 52 104.0265 68 105.0347 706 107.014 208 109.0303 39 121.0292 273 131.0141 39 133.0288 416 149.0237 176 177.0188 90 NAME: Esculin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 339.07163 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=FTVWIRXFELQLPI-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C15H16O9 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100940; CAS 531-75-9; CHEMSPIDER 4444765; KEGG C09264; KNAPSACK C00002472; PUBCHEM CID; Comment: PrecursorMz=339.07163, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 6 89.0409 53 105.0354 86 133.0304 155 177.0192 999 177.3528 41 339.0716 206 NAME: Kaempferol-7-O-alpha-L-rhamnoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 431.09782 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=FTVWIRXFELQLPI-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C21H20O10 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100941; CAS 20196-89-8; KNAPSACK C00005150; Comment: PrecursorMz=431.09782, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 6 107.0147 209 151.0041 538 257.0474 252 284.0347 451 285.0416 641 431.0978 999 NAME: Kaempferol-7-O-alpha-L-rhamnoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 431.09782 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=FTVWIRXFELQLPI-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C21H20O10 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100942; CAS 20196-89-8; KNAPSACK C00005150; Comment: PrecursorMz=431.09782, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 32 63.026 22 65.005 13 83.0147 53 107.0137 187 123.0087 11 132.0215 18 133.0283 11 149.9949 26 151.0027 999 152.006 34 163.0028 26 164.0107 59 171.0438 11 185.0602 43 199.0402 13 212.0482 10 213.0552 112 227.0349 36 228.0431 17 229.0507 92 239.0349 11 240.0435 30 241.0506 68 255.0302 69 256.0362 25 257.045 570 258.0495 33 283.0259 15 284.0323 804 285.0404 638 286.0438 40 431.0978 13 NAME: Kaempferitrin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 577.15573 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=FTVWIRXFELQLPI-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C27H30O14 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100943; CAS 482-38-2; CHEMSPIDER 4481111; KNAPSACK C00005189; PUBCHEM CID; Comment: PrecursorMz=577.15573, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 9 255.031 275 283.0259 704 284.0326 124 285.0416 999 286.047 116 430.0936 235 431.1006 493 577.1557 759 578.1663 160 NAME: Kaempferitrin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 577.15573 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=YQHMWTPYORBCMF-ZZXKWVIFSA-N COLLISIONENERGY: 30 FORMULA: C27H30O14 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100944; CAS 482-38-2; CHEMSPIDER 4481111; KNAPSACK C00005189; PUBCHEM CID; Comment: PrecursorMz=577.15573, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 42 213.0537 7 255.0288 20 257.0439 9 283.0232 466 284.03 91 284.8431 6 284.9091 6 284.9637 8 285.0386 999 285.2231 8 285.3082 10 285.4603 15 285.6591 5 285.694 5 285.76 6 285.8205 6 285.9038 7 285.9257 7 285.9796 8 286.0443 124 286.1245 7 286.1729 6 286.2452 8 286.294 7 286.3227 7 286.4052 7 286.469 7 286.5122 6 286.5308 5 286.5557 6 286.5916 6 286.6242 6 286.7004 6 286.7561 6 286.8047 5 286.8507 5 286.9083 6 286.9506 6 430.089 313 431.0966 225 432.1007 29 577.1557 6 NAME: Kaempferol-3-O-beta-glucopyranosyl-7-O-alpha-rhamnopyranoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 593.15064 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=YQHMWTPYORBCMF-ZZXKWVIFSA-N COLLISIONENERGY: FORMULA: C27H30O15 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100945; CAS 2392-95-2; KNAPSACK C00005184; Comment: PrecursorMz=593.15064, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 10 255.0312 324 283.0258 999 284.0337 209 285.0427 752 286.0478 84 430.0942 392 431.1021 322 447.0972 330 593.1506 958 594.1635 197 NAME: Kaempferol-3-O-beta-D-galactoside-7-O-alpha-L-rhamnoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 593.15064 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=YQHMWTPYORBCMF-ZZXKWVIFSA-N COLLISIONENERGY: FORMULA: C27H30O15 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100946; CAS 38784-79-1; KNAPSACK C00005178; Comment: PrecursorMz=593.15064, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 13 227.0365 64 255.0308 338 256.037 52 283.0258 999 284.0338 275 285.0428 537 286.0473 60 430.0934 402 431.1008 150 447.0956 617 448.1012 90 593.1506 895 594.1625 183 NAME: Kaempferol-3-O-beta-D-galactoside-7-O-alpha-L-rhamnoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 593.15064 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=YQHMWTPYORBCMF-ZZXKWVIFSA-N COLLISIONENERGY: 30 FORMULA: C27H30O15 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100947; CAS 38784-79-1; KNAPSACK C00005178; Comment: PrecursorMz=593.15064, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 15 151.0029 32 255.0301 44 256.0384 10 257.0455 11 283.0247 999 284.0322 378 285.0407 801 286.0447 82 327.0519 31 430.0915 964 431.0979 279 432.1049 25 447.0943 703 448.0985 108 593.1506 24 NAME: Hyperoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 463.08765 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=IYRMWMYZSQPJKC-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C21H20O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100948; CAS 482-36-0; CHEMSPIDER 4444962; KEGG C10073; KNAPSACK C00005372; PUBCHEM CID; Comment: PrecursorMz=463.08765, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 11 151.0047 116 178.9994 58 227.0367 65 243.0319 175 255.032 349 271.0266 694 272.0327 71 300.0288 999 301.0383 513 463.0876 816 464.0979 87 NAME: 4-Methylthiobutyl glucosinolate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 420.04567 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QTOF INSTRUMENT: UPLC Q-Tof Premier, Waters Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN. License: CC BY-SA SMILES: CSCCCCC(=NOS(O)(=O)=O)SC(O1)C(O)C(O)C(O)C(CO)1 INCHI: InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8- INCHIKEY: InChIKey=IYRMWMYZSQPJKC-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C12H23NO9S3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100949; CAS 21973-56-8; CHEMSPIDER 7827818; KAPPAVIEW KPC01150; KEGG C08409; KNAPSACK C00007344; PUBCHEM CID; Comment: PrecursorMz=420.04567, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 6 74.9939 560 79.9601 148 95.9546 640 96.9622 999 420.0457 814 420.561 79 NAME: 4-Methylsulfinylbutyl glucosinolate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 436.04059 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=IYRMWMYZSQPJKC-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C12H23NO10S3 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100950; CAS 21414-41-5; CHEMSPIDER 7827557; KEGG C08419; KNAPSACK C00007545;C00001481; PUBCHEM CID; Comment: PrecursorMz=436.04059, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 7 74.9931 336 79.959 106 95.9534 789 96.9612 818 178.0188 271 372.046 256 436.0406 999 NAME: Isorhamnetin-3-Galactoside-6''-Rhamnoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 623.16121 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=IYRMWMYZSQPJKC-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C28H32O16 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100951; CAS 107740-46-5; Comment: PrecursorMz=623.16121, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 11 243.0309 122 255.0315 62 271.0265 192 285.0426 62 299.0215 415 300.0293 199 314.0447 517 315.0528 457 316.0588 55 623.1612 999 624.173 270 NAME: Isorhamnetin-3-Galactoside-6''-Rhamnoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 623.16121 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=REFJWTPEDVJJIY-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C28H32O16 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100952; CAS 107740-46-5; Comment: PrecursorMz=623.16121, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 7 299.0198 179 300.0261 97 314.042 999 315.0503 909 316.0553 119 623.1612 316 624.1649 79 NAME: Isorhamnetin-3-Glucoside-4'-Glucoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 639.1561 PRECURSORTYPE: [M-1]- INSTRUMENTTYPE: LC-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(C4=O)c(OC(=C4OC(O5)C(O)C(O)C(O)C5CO)c(c3)cc(OC)c(c3)OC(O2)C(O)C(O)C(O)C2CO)cc(O)1)O INCHI: InChI=1S/C28H32O17/c1-40-13-4-9(2-3-12(13)42-27-23(38)21(36)18(33)15(7-29)43-27)25-26(20(35)17-11(32)5-10(31)6-14(17)41-25)45-28-24(39)22(37)19(34)16(8-30)44-28/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3/t15-,16-,18-,19-,21+,22+,23-,24-,27-,28+/m1/s1 INCHIKEY: InChIKey=REFJWTPEDVJJIY-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C28H32O17 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100955; CAS 28288-98-4; KNAPSACK C00005561; Comment: PrecursorMz=639.1561, PrecursorType=[M-1]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 10 243.0271 86 255.0282 73 271.0252 172 299.0206 275 300.0261 266 314.0442 316 315.0506 774 316.0539 103 623.1612 999 624.1628 246 NAME: Isorhamnetin-3-Glucoside-4'-Glucoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 639.1561 PRECURSORTYPE: [M-1]- INSTRUMENTTYPE: LC-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(C4=O)c(OC(=C4OC(O5)C(O)C(O)C(O)C5CO)c(c3)cc(OC)c(c3)OC(O2)C(O)C(O)C(O)C2CO)cc(O)1)O INCHI: InChI=1S/C28H32O17/c1-40-13-4-9(2-3-12(13)42-27-23(38)21(36)18(33)15(7-29)43-27)25-26(20(35)17-11(32)5-10(31)6-14(17)41-25)45-28-24(39)22(37)19(34)16(8-30)44-28/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3/t15-,16-,18-,19-,21+,22+,23-,24-,27-,28+/m1/s1 INCHIKEY: InChIKey=REFJWTPEDVJJIY-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C28H32O17 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100956; CAS 28288-98-4; KNAPSACK C00005561; Comment: PrecursorMz=639.1561, PrecursorType=[M-1]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 6 299.0186 73 300.0281 100 314.0449 389 315.0522 999 316.0577 130 623.1612 87 NAME: Kaempferol-3-Galactoside-6''-Rhamnoside-3'''-Rhamnoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 739.20855 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=REFJWTPEDVJJIY-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C33H40O19 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100957; CAS 83170-31-4; Comment: PrecursorMz=739.20855, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 7 227.0362 59 255.0309 142 284.0336 489 285.0411 846 286.0473 124 739.2086 999 740.2189 367 NAME: Kaempferol-3-Galactoside-6''-Rhamnoside-3'''-Rhamnoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 739.20855 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=WUADCCWRTIWANL-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C33H40O19 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100958; CAS 83170-31-4; Comment: PrecursorMz=739.20855, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 5 284.0319 249 285.0392 999 286.0448 147 739.2086 589 740.2125 207 NAME: Kaempferol-3-Glucoside-2''-Rhamnoside-7-Rhamnoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 739.20855 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=WUADCCWRTIWANL-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C33H40O19 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100959; CAS 162062-89-7; Comment: PrecursorMz=739.20855, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 10 255.0309 150 283.0251 696 284.0334 702 285.0414 293 430.0937 343 431.0993 79 593.1523 957 594.1605 262 739.2086 999 740.2183 330 NAME: Kaempferol-3-Glucoside-2''-Rhamnoside-7-Rhamnoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 739.20855 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=WUADCCWRTIWANL-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C33H40O19 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100960; CAS 162062-89-7; Comment: PrecursorMz=739.20855, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 8 283.0245 104 284.0317 279 285.0396 146 430.0906 322 431.0957 77 593.1517 999 594.157 291 739.2086 60 NAME: Kaempferol-3-Glucoside-2''-p-coumaroyl; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 593.12951 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=WUADCCWRTIWANL-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C30H26O13 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100961; CAS 137018-32-7; KNAPSACK C00005849; Comment: PrecursorMz=593.12951, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 9 145.0294 96 151.0033 86 229.0507 68 257.046 69 285.0402 999 286.0448 120 307.0839 95 593.1295 304 594.1353 73 NAME: Kaempferol-3-Glucoside-3''-Rhamnoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 593.15064 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=BAPAICNRGIBFJT-UHFFFAOYSA-O COLLISIONENERGY: FORMULA: C27H30O15 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100963; CAS 28447-29-2; KNAPSACK C00005168; Comment: PrecursorMz=593.15064, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 7 227.0364 165 255.0313 348 284.0344 605 285.042 817 286.0474 97 593.1506 999 594.1629 214 NAME: Kaempferol-3-Rhamnoside-4''-Rhamnoside-7-Rhamnoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 723.21363 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=BAPAICNRGIBFJT-UHFFFAOYSA-O COLLISIONENERGY: FORMULA: C33H40O18 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100965; CAS 129369-23-9; KNAPSACK C00005244; Comment: PrecursorMz=723.21363, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 7 285.0392 999 286.0439 138 431.0974 963 432.1029 206 577.1552 465 578.1602 130 723.2136 236 NAME: Kaempferol-3-O-alpha-L-arabinoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 417.08217 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=BAPAICNRGIBFJT-UHFFFAOYSA-O COLLISIONENERGY: FORMULA: C20H18O10 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100966; CAS 99882-10-7; CHEMSPIDER 4587618; KNAPSACK C00005133; PUBCHEM CID; Comment: PrecursorMz=417.08217, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 8 183.0454 98 227.0349 901 255.0304 905 256.0367 127 284.0327 889 285.0406 266 417.0822 999 418.0907 91 NAME: Kaempferol-3-Glucuronide; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 461.072 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=BAPAICNRGIBFJT-UHFFFAOYSA-O COLLISIONENERGY: FORMULA: C21H18O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100967; CAS 22688-78-4; CHEMSPIDER 4477252; KNAPSACK C00005141; PUBCHEM CID; Comment: PrecursorMz=461.072, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 113.0247 129 229.0511 143 285.0405 999 461.072 322 NAME: Tiliroside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 593.12951 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=HOPVGFKDVOOCHD-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C30H26O13 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100968; CAS 20316-62-5; CHEMSPIDER 4478707; KNAPSACK C00005851; PUBCHEM CID; Comment: PrecursorMz=593.12951, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 6 227.035 204 255.0307 383 284.0327 621 285.0411 770 593.1295 999 594.1378 240 NAME: Tiliroside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 593.12951 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=HOPVGFKDVOOCHD-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C30H26O13 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100969; CAS 20316-62-5; CHEMSPIDER 4478707; KNAPSACK C00005851; PUBCHEM CID; Comment: PrecursorMz=593.12951, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 13 145.0282 78 151.0025 38 163.039 32 227.0347 27 255.0293 82 256.0368 37 257.0443 37 284.0313 848 285.039 999 286.0446 111 307.0822 35 447.094 41 593.1295 44 NAME: Kaempferol-3-O-alpha-L-rhamnoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 431.09782 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=HOPVGFKDVOOCHD-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C21H20O10 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100970; CAS 482-39-3; CHEMSPIDER 4475671; KNAPSACK C00005140; PUBCHEM CID; Comment: PrecursorMz=431.09782, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 12 183.0447 65 211.0404 59 227.0352 563 229.0517 111 255.0306 712 256.0369 88 257.0468 70 284.0334 634 285.041 999 286.0453 68 431.0978 747 432.1087 66 NAME: Kaempferol-3-O-glucoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 447.09274 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=HOPVGFKDVOOCHD-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C21H20O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100971; CAS 480-10-4; CHEMSPIDER 4445311; KEGG C12249; KNAPSACK C00005138; PUBCHEM CID; Comment: PrecursorMz=447.09274, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 9 183.0461 87 227.0359 844 228.0409 61 255.0314 908 256.0389 135 284.034 736 285.0432 344 447.0927 999 448.1042 98 NAME: Myricetin-3-Galactoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 479.08257 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=HLGBXKIGYXVIFU-UHFFFAOYSA-O COLLISIONENERGY: FORMULA: C21H20O13 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100972; CAS 15648-86-9; KNAPSACK C00005728; Comment: PrecursorMz=479.08257, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 13 151.0035 61 178.9982 57 214.0279 85 242.0225 69 243.03 60 259.0256 92 270.0177 75 271.0251 449 287.0204 266 316.0225 999 317.0294 232 479.0826 877 480.0884 104 NAME: Myricitrin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 463.08765 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=HLGBXKIGYXVIFU-UHFFFAOYSA-O COLLISIONENERGY: FORMULA: C21H20O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100973; CAS 17912-87-7; CHEMSPIDER 4444992; KEGG C10108; KNAPSACK C00005730; PUBCHEM CID; Comment: PrecursorMz=463.08765, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 14 151.0036 94 178.9983 86 214.0278 96 242.0228 79 243.031 78 259.0255 107 270.0187 88 271.0258 491 272.0313 53 287.0208 304 316.0228 999 317.0315 317 463.0876 887 464.096 130 NAME: Myricetin-3-Xyloside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 449.072 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=HLGBXKIGYXVIFU-UHFFFAOYSA-O COLLISIONENERGY: FORMULA: C20H18O12 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100974; CAS 102849-44-5; KNAPSACK C00005727; Comment: PrecursorMz=449.072, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 11 214.027 90 242.0225 71 243.0298 70 259.0252 98 270.0176 78 271.0257 442 287.0205 278 316.0226 999 317.0306 149 449.072 762 450.0789 68 NAME: 7-Methylquercetin-3-Galactoside-6''-Rhamnoside-3'''-Rhamnoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 769.21911 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=HLGBXKIGYXVIFU-UHFFFAOYSA-O COLLISIONENERGY: FORMULA: C34H42O20 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100975; Comment: PrecursorMz=769.21911, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 6 271.0261 50 299.0201 223 314.0435 507 315.0518 378 769.2191 999 770.2275 292 NAME: 7-Methylquercetin-3-Galactoside-6''-Rhamnoside-3'''-Rhamnoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 769.21911 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=ZMPGJEYFRZCHQC-UHFFFAOYSA-N COLLISIONENERGY: 30 FORMULA: C34H42O20 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100976; Comment: PrecursorMz=769.21911, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 5 314.0428 385 315.0503 560 316.0547 62 769.2191 999 770.2242 309 NAME: Quercetin-3-Arabinoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 433.07709 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=ZMPGJEYFRZCHQC-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C20H18O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100977; CAS 22255-13-6; CHEMSPIDER 4587174; KNAPSACK C00005368; PUBCHEM CID; Comment: PrecursorMz=433.07709, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 10 151.0037 72 227.0362 67 243.031 194 255.0312 323 271.026 673 272.0317 65 300.0282 999 301.0369 307 433.0771 721 434.0872 66 NAME: Quercetin-3-Glucuronide; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 477.06692 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=ZMPGJEYFRZCHQC-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C21H18O13 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100978; CAS 22688-79-5; CHEMSPIDER 4438874; KNAPSACK C00005376; PUBCHEM CID; Comment: PrecursorMz=477.06692, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 11 107.0143 79 109.0299 57 121.0298 84 151.0035 352 163.0036 63 178.9989 169 255.0311 71 301.0353 999 302.0432 82 477.0669 472 478.0759 51 NAME: Quercetin-3-(6''-malonyl)-Glucoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 549.08805 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=ZMPGJEYFRZCHQC-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C24H22O15 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100979; CAS 96862-01-0; KNAPSACK C00005956; Comment: PrecursorMz=549.08805, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 12 101.0141 177 181.1069 200 225.0899 237 255.0084 309 271.0041 548 300.0042 999 301.0112 534 302.0136 169 387.1231 306 505.0595 979 549.0881 262 549.168 539 NAME: Quercitrin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 447.09274 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=OIPILFWXSMYKGL-UHFFFAOYSA-N COLLISIONENERGY: FORMULA: C21H20O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100980; CAS 522-12-3; CHEMSPIDER 4444112; KEGG C01750; KNAPSACK C00005374; PUBCHEM CID; Comment: PrecursorMz=447.09274, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 7 151.0043 200 243.0318 202 255.0321 404 271.0267 722 300.0292 999 301.0374 809 447.0927 975 NAME: Kaempferitrin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 577.15573 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=JSIOTGHMQGLKET-MDZDMXLPSA-N COLLISIONENERGY: FORMULA: C27H30O14 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100981; CAS 482-38-2; CHEMSPIDER 4481111; KNAPSACK C00005189; PUBCHEM CID; Comment: PrecursorMz=577.15573, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 7 255.0308 260 283.0257 688 285.0417 999 430.0936 225 431.1003 481 577.1557 773 578.165 162 NAME: S-Sulforaphene; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 174.00475 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=JSIOTGHMQGLKET-MDZDMXLPSA-N COLLISIONENERGY: FORMULA: C6H9NOS2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100982; CAS 592-95-0; CHEMSPIDER 4938389; PUBCHEM CID; Comment: PrecursorMz=174.00475, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 6 110.0065 426 112.9933 496 128.0171 220 143.8969 215 158.9809 999 174.0047 711 NAME: Syringaldehyde; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 181.05009 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=JSIOTGHMQGLKET-MDZDMXLPSA-N COLLISIONENERGY: FORMULA: C9H10O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100983; CAS 134-96-3; CHEMSPIDER 8333; KNAPSACK C00007558; PUBCHEM CID; Comment: PrecursorMz=181.05009, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 123.0081 425 151.0027 979 166.0263 999 181.0501 373 NAME: Sinapic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 223.06065 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=JSIOTGHMQGLKET-MDZDMXLPSA-N COLLISIONENERGY: FORMULA: C11H12O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100984; CAS 530-59-6; CHEMSPIDER 553361; KAPPAVIEW KPC00975; KEGG C00482; KNAPSACK C00002776; PUBCHEM CID; Comment: PrecursorMz=223.06065, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 11 93.0364 815 121.031 823 135.0472 169 149.0258 875 163.0419 225 164.0498 933 165.0217 217 179.0738 174 193.0166 868 208.0402 999 223.0607 911 NAME: Indole-3-carboxyaldehyde; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 144.04494 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=WRLCNNSWESNISL-UHFFFAOYSA-O COLLISIONENERGY: FORMULA: C9H7NO RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100985; CAS 487-89-8; CHEMSPIDER 9838; KAPPAVIEW KPC00619; KEGG C08493; KNAPSACK C00000112; PUBCHEM CID; Comment: PrecursorMz=144.04494, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 3 115.0453 58 144.0449 999 144.3449 127 NAME: Indole-3-carboxyaldehyde; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 144.04494 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=WRLCNNSWESNISL-UHFFFAOYSA-O COLLISIONENERGY: 30 FORMULA: C9H7NO RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100986; CAS 487-89-8; CHEMSPIDER 9838; KAPPAVIEW KPC00619; KEGG C08493; KNAPSACK C00000112; PUBCHEM CID; Comment: PrecursorMz=144.04494, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 8 65.9999 71 114.0352 146 115.0424 883 116.0507 200 117.0346 64 126.0344 244 142.0302 77 144.0449 999 NAME: 1-Methoxy-3-carbaldehyde; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 174.05551 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=WRLCNNSWESNISL-UHFFFAOYSA-O COLLISIONENERGY: FORMULA: C10H9NO2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100987; CAS 67282-55-7; PUBCHEM CID; Comment: PrecursorMz=174.05551, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 4 131.0385 180 143.8994 63 159.0339 999 174.0555 419 NAME: Indole-3-carboxylic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 160.03986 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=HUJXHFRXWWGYQH-UHFFFAOYSA-O COLLISIONENERGY: FORMULA: C9H7NO2 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100988; CAS 771-50-6; CHEMSPIDER 63063; KNAPSACK C00000113; PUBCHEM CID; Comment: PrecursorMz=160.03986, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 6 116.0502 999 116.2225 12 116.3211 25 117.0547 10 159.8945 20 160.0399 193 NAME: Kaempferitrin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 577.15573 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=HUJXHFRXWWGYQH-UHFFFAOYSA-O COLLISIONENERGY: FORMULA: C27H30O14 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100989; CAS 482-38-2; CHEMSPIDER 4481111; KNAPSACK C00005189; PUBCHEM CID; Comment: PrecursorMz=577.15573, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 10 255.0311 263 283.0259 716 284.0325 133 285.0416 999 286.047 123 430.0936 236 431.1004 490 432.1079 73 577.1557 755 578.1671 171 NAME: Quercitrin; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 447.09274 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=HUJXHFRXWWGYQH-UHFFFAOYSA-O COLLISIONENERGY: FORMULA: C21H20O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100990; CAS 522-12-3; CHEMSPIDER 4444112; KEGG C01750; KNAPSACK C00005374; PUBCHEM CID; Comment: PrecursorMz=447.09274, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 14 151.0042 171 178.999 83 227.0368 266 243.0318 161 255.0316 523 256.0378 57 271.0269 612 272.0316 56 284.0353 194 285.0426 84 300.0295 857 301.0376 686 447.0927 999 448.1033 103 NAME: Quercetin-3,7-O-alpha-L-dirhamnopyranoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 593.15064 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=QNAYBMKLOCPYGJ-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C27H30O15 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100991; CAS 28638-13-3; KNAPSACK C00005432; Comment: PrecursorMz=593.15064, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 9 255.0312 54 271.0262 239 283.0275 68 299.0208 645 300.0302 68 301.0377 529 446.0878 354 447.0967 318 593.1506 999 NAME: Quercetin-3,7-O-alpha-L-dirhamnopyranoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 593.15064 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=KZSNJWFQEVHDMF-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C27H30O15 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100992; CAS 28638-13-3; KNAPSACK C00005432; Comment: PrecursorMz=593.15064, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 9 283.0244 65 285.0393 93 299.0185 661 300.0269 93 301.0345 999 430.0894 69 446.0841 934 447.093 508 593.1506 79 NAME: Quercetin-7-O-rhamnoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 447.09274 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=KZSNJWFQEVHDMF-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C21H20O11 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100993; CAS 22007-72-3; CHEMSPIDER 4678039; KNAPSACK C00005383; PUBCHEM CID; Comment: PrecursorMz=447.09274, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 12 107.0141 114 121.0286 91 151.0025 490 178.9997 53 227.0329 58 255.0275 86 271.0233 138 300.0275 426 301.0348 850 302.0419 57 447.0927 999 448.0921 91 NAME: Kaempferol-3-O-alpha-L-rhamnopyranosyl(1-2)-beta-D-glucopyranoside-7-O-alpha-L-rhamnopyranoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 739.20855 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=KZSNJWFQEVHDMF-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C33H40O19 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100994; CAS 162062-89-7; KNAPSACK C00005237; Comment: PrecursorMz=739.20855, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 10 255.0301 142 283.0252 710 284.0331 705 285.041 247 430.0928 352 431.0981 90 593.1522 999 594.1598 263 739.2086 993 740.2173 326 NAME: Kaempferol-3-O-alpha-L-rhamnopyranosyl(1-2)-beta-D-glucopyranoside-7-O-alpha-L-rhamnopyranoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 739.20855 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=KZSNJWFQEVHDMF-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C33H40O19 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100995; CAS 162062-89-7; KNAPSACK C00005237; Comment: PrecursorMz=739.20855, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 9 283.0246 95 284.0321 255 285.039 101 429.0839 37 430.0906 310 431.0959 75 593.1511 999 594.1567 288 739.2086 36 NAME: Quercetin-3-O-alpha-L-rhamnopyranosyl(1-2)-beta-D-glucopyranoside-7-O-alpha-L-rhamnopyranoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 755.20346 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=ROHFNLRQFUQHCH-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C33H40O20 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100996; CAS 161993-01-7; KNAPSACK C00005470; Comment: PrecursorMz=755.20346, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 10 271.0252 76 299.0194 626 300.027 196 301.0356 60 446.0862 504 447.0927 121 609.1475 139 610.1519 33 755.2034 999 756.2106 309 NAME: Quercetin-3-O-alpha-L-rhamnopyranosyl(1-2)-beta-D-glucopyranoside-7-O-alpha-L-rhamnopyranoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 755.20346 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=ROHFNLRQFUQHCH-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C33H40O20 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100997; CAS 161993-01-7; KNAPSACK C00005470; Comment: PrecursorMz=755.20346, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 10 299.019 175 300.0268 110 301.0344 55 445.0777 25 446.0846 999 447.0901 236 609.1453 423 610.1496 99 755.2034 689 756.2067 219 NAME: Quercetin-3-O-beta-glucopyranosyl-7-O-alpha-rhamnopyranoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 609.14556 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=ROHFNLRQFUQHCH-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C27H30O16 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100998; CAS 18016-58-5; KNAPSACK C00005428; Comment: PrecursorMz=609.14556, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 14 151.0034 30 255.0307 25 271.0249 278 272.0294 31 299.0197 818 300.0261 149 301.0363 383 302.0391 41 446.0865 411 447.0937 246 448.098 30 463.0895 108 609.1456 999 610.1531 176 NAME: Quercetin-3-O-beta-glucopyranosyl-7-O-alpha-rhamnopyranoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 609.14556 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=AGPKZVBTJJNPAG-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C27H30O16 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR100999; CAS 18016-58-5; KNAPSACK C00005428; Comment: PrecursorMz=609.14556, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 9 299.0186 676 300.0256 140 301.0349 638 302.0387 62 446.0848 999 447.0912 416 448.0959 43 463.0879 186 609.1456 88 NAME: Kaempferol-3-O-beta-glucopyranosyl-7-O-alpha-rhamnopyranoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 593.15064 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=AGPKZVBTJJNPAG-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C27H30O15 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR101000; CAS 2392-95-2; KNAPSACK C00005184; Comment: PrecursorMz=593.15064, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 9 255.0304 278 283.0253 914 284.0316 177 285.0416 652 430.0919 326 431.1003 282 447.0946 298 593.1506 999 594.1592 200 NAME: Kaempferol-3-O-beta-glucopyranosyl-7-O-alpha-rhamnopyranoside; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 593.15064 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=AGPKZVBTJJNPAG-UHFFFAOYNA-N COLLISIONENERGY: 30 FORMULA: C27H30O15 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR101001; CAS 2392-95-2; KNAPSACK C00005184; Comment: PrecursorMz=593.15064, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=30 V Num Peaks: 14 255.0292 29 283.0233 773 284.0292 183 285.0386 999 286.0431 105 299.0189 77 301.0344 109 430.0887 733 431.0959 315 432.1008 36 446.0839 89 447.0909 303 448.0952 43 593.1506 30 NAME: Succinic acid; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 117.01879 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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)=O INCHI: InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) INCHIKEY: InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C4H6O4 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR101002; CAS 110-15-6; CHEMSPIDER 1078; KAPPAVIEW KPC00993; KEGG C00042; KNAPSACK C00001205; LIPIDMAPS LMFA01170043; PUBCHEM CID; Comment: PrecursorMz=117.01879, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 5 73.0307 999 99.0091 139 99.9267 106 116.927 303 117.0188 638 NAME: Sinapoyl malate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 339.07161 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=MTCFGRXMJLQNBG-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C15H16O9 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR101003; CAS 92344-58-6; CHEMSPIDER 10128116; KEGG C02887; PUBCHEM CID; Comment: PrecursorMz=339.07161, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 14 71.0153 161 93.0348 46 115.0032 122 121.0289 292 133.0134 143 147.0444 48 149.0235 690 164.0467 504 179.0704 46 193.0131 27 208.037 50 223.0596 999 224.065 27 339.0716 28 NAME: 1-O-beta-D-Glucopyranosyl sinapate; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 385.11347 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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=MTCFGRXMJLQNBG-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C17H22O10 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR101004; CAS 14364-09-1; CHEMSPIDER 4444086; KEGG C01175; PUBCHEM CID; Comment: PrecursorMz=385.11347, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 12 71.0151 56 91.0194 65 119.0138 150 147.0079 90 149.0241 70 164.0474 81 175.003 333 190.0263 697 205.0494 999 223.0609 218 247.0612 90 385.1135 323 NAME: Procyanidin C1; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 865.23 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-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(O2)C(O)Cc(c(O)3)c2c(C(c54)C(C(c(c9)cc(O)c(c9)O)Oc4c(C(c76)C(C(c(c8)cc(O)c(c8)O)Oc6cc(O)cc7O)O)c(cc(O)5)O)O)c(O)c3)ccc(c(O)1)O INCHI: InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37-,38+,39-,40-,41-,42-,43-/m1/s1 INCHIKEY: InChIKey=MTCFGRXMJLQNBG-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C45H38O18 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR101005; CAS 37064-30-5; CHEMSPIDER 148540; PUBCHEM CID; Comment: PrecursorMz=865.23, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 13 125.0295 507 161.0307 145 243.0406 144 287.0688 261 289.0844 277 407.096 285 425.1075 108 575.1474 117 577.1609 162 695.171 103 713.1839 94 865.2354 999 866.2419 508 NAME: Prostaglandin E1; LC-ESI-QTOF; MS2; CE PRECURSORMZ: 353.23281 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-QTOF INSTRUMENT: UPLC Q-Tof Premier, Waters Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN. License: CC BY-SA SMILES: CCCCC[C@H](O)C=C[C@@H]([C@H](O)1)[C@@H](CCCCCCC(O)=O)C(=O)C1 INCHI: InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1 INCHIKEY: InChIKey=MTCFGRXMJLQNBG-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C20H34O5 RETENTIONTIME: -1 IONMODE: Negative Links: MassBank PR101006; CAS 745-65-3; CHEMSPIDER 4444306; KEGG C04741; LIPIDBANK XPR1400; LIPIDMAPS LMFA03010134; PUBCHEM CID; Comment: PrecursorMz=353.23281, PrecursorType=[M-H]-, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V Num Peaks: 7 113.0977 103 191.1441 121 235.1341 448 273.2233 339 317.2104 999 335.2249 273 353.2328 207 NAME: Ginsenoside Rb1; LC-ESI-ITTOF; MS2; [M-H]- PRECURSORMZ: 1107.5934 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITTOF INSTRUMENT: LCMS-IT-TOF Authors: Ken TANAKA License: CC BY-SA SMILES: C(OC(O8)(C(C(C(O)C8CO)O)OC(O7)(C(O)C(C(C7CO)O)O)[H])[H])(C1(C)C)CCC(C)(C2([H])6)C([H])(CCC2(C)C(C3([H])C(O)C6)(C)CCC(C(C)(OC(C5O)OC(C(C5O)O)COC(O4)C(C(O)C(O)C(CO)4)O)CCC=C(C)C)([H])3)1 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=AYFVYJQAPQTCCC-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C54H92O23 RETENTIONTIME: 16.222117 IONMODE: Negative Links: MassBank TY000108; CAS 41753-43-9; CHEMSPIDER 8073937; NIKKAJI J61.213H J1.843.540C; PUBCHEM CID; Comment: PrecursorMz=1107.5934, PrecursorType=, InstrumentType=LC-ESI-ITTOF, CE= Num Peaks: 42 323.0619 6 355.2612 7 357.2745 10 373.2699 45 375.2963 320 375.5756 12 376.2836 101 377.2909 34 383.1933 6 407.0865 6 441.3594 17 443.3602 9 459.3859 332 460.375 169 461.3859 34 537.3481 91 538.3509 29 539.3324 10 603.4169 20 604.4088 7 621.4425 300 621.9217 13 622.449 158 623.4324 51 765.4612 43 766.4719 25 767.4832 16 783.4856 548 784.4811 240 784.7234 10 785.4773 83 786.5011 30 787.4715 12 945.5471 999 945.8131 16 946.0791 22 946.5521 529 946.8182 17 947.1731 11 947.528 181 948.5636 46 1226.181 5 NAME: Ginsenoside Rd; LC-ESI-ITTOF; MS2; [M-H]- PRECURSORMZ: 945.5408 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITTOF INSTRUMENT: LCMS-IT-TOF Authors: Ken TANAKA License: CC BY-SA SMILES: C(C1)(O)C(C([H])6C(C)(CCC=C(C)C)OC(C(O)7)OC(CO)C(C(O)7)O)([H])C(C)(CC6)C(C)(C5)C1(C(C2)(C)C(C5)(C(C)(C)C(OC(O3)(C(OC([H])(C(O)4)OC(C(O)C4O)CO)C(O)C(C3CO)O)[H])C2)[H])[H] INCHI: InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-42-39(60)36(57)33(54)26(20-50)62-42)23-11-16-47(7)31(23)24(52)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)64-43-40(37(58)34(55)27(21-51)63-43)65-41-38(59)35(56)32(53)25(19-49)61-41/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,45-,46+,47+,48-/m0/s1 INCHIKEY: InChIKey=AYFVYJQAPQTCCC-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C48H82O18 RETENTIONTIME: 17.805417 IONMODE: Negative Links: MassBank TY000109; CAS 52705-93-8; Comment: PrecursorMz=945.5408, PrecursorType=, InstrumentType=LC-ESI-ITTOF, CE= Num Peaks: 41 313.2579 8 355.2612 9 357.2564 8 373.2699 36 374.2732 7 375.2963 399 375.6315 12 376.2836 124 376.6006 4 377.2909 15 441.3594 17 442.3693 12 443.34 13 459.3859 395 459.7361 9 460.375 147 461.3859 32 462.3978 8 537.3481 83 538.3509 32 539.3547 11 603.4169 12 604.4324 9 605.4014 11 621.4425 325 621.8498 8 622.449 139 623.4324 46 624.4405 8 765.4612 15 766.4719 8 783.4856 999 783.7546 19 783.9698 18 784.4811 470 784.7503 10 784.9926 9 785.4773 137 786.5011 26 787.4985 9 981.3388 5 NAME: Ginsenoside Re; LC-ESI-ITTOF; MS2; [M-H]- PRECURSORMZ: 945.5427 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITTOF INSTRUMENT: LCMS-IT-TOF Authors: Ken TANAKA License: CC BY-SA SMILES: O(C1CO)C([H])(OC(C7)C(C(C([H])(C(C)74)CC(O)C([H])(C(C(CCC=C(C)C)(OC(O6)C(O)C(O)C(O)C6CO)C)([H])5)C(CC5)4C)3C)([H])C(C(O)CC3)(C)C)C(OC([H])(O2)C(C(C(O)C2C)O)O)C(O)C1O INCHI: InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20H2,1-9H3/t22-,23-,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43+,45+,46+,47+,48-/m0/s1 INCHIKEY: InChIKey=AYFVYJQAPQTCCC-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C48H82O18 RETENTIONTIME: 13.438717 IONMODE: Negative Links: MassBank TY000110; CAS 52286-59-6; Comment: PrecursorMz=945.5427, PrecursorType=, InstrumentType=LC-ESI-ITTOF, CE= Num Peaks: 52 329.2399 7 347.2471 5 371.2491 4 373.2699 40 389.2742 40 390.2797 7 391.2865 755 391.4576 11 391.6287 19 391.895 11 392.1233 5 392.2946 218 392.9229 4 393.2849 18 437.331 5 445.3048 4 455.3579 17 456.3427 4 457.3697 68 458.3772 19 459.3447 24 460.3544 10 475.3817 999 475.5703 17 475.7589 24 476.0315 13 476.3879 401 477.0174 7 477.3742 93 478.3825 6 535.3229 11 553.3254 27 554.3431 7 571.3959 12 619.4079 118 620.4128 72 621.4185 15 637.4264 229 638.4215 128 639.4417 32 765.4612 26 766.4719 10 783.4856 144 784.4811 65 785.5042 24 786.4741 5 799.4902 131 800.4959 46 801.475 19 802.4819 6 1223.927 4 1232.92 4 NAME: Ginsenoside Rc; LC-ESI-ITTOF; MS2; [M-H]- PRECURSORMZ: 1077.5789 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITTOF INSTRUMENT: LCMS-IT-TOF Authors: Ken TANAKA License: CC BY-SA SMILES: C(C8)(C(C(C)3C(C([H])78)(CCC(C74C)([H])C(C)(C)C(OC([H])(C5OC([H])(O6)C(C(C(O)C(CO)6)O)O)OC(C(O)C5O)CO)CC4)C)(C(CC3)([H])C(CCC=C(C)C)(OC(O1)C(C(O)C(C1COC(C(O)2)OC(CO)C2O)O)O)C)[H])O 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/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-,50-,51+,52+,53-/m0/s1 INCHIKEY: InChIKey=AYFVYJQAPQTCCC-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C53H90O22 RETENTIONTIME: 16.6221 IONMODE: Negative Links: MassBank TY000111; CAS 11021-14-0; Comment: PrecursorMz=1077.5789, PrecursorType=, InstrumentType=LC-ESI-ITTOF, CE= Num Peaks: 43 357.2745 17 373.2699 55 375.2963 536 375.6129 17 376.2836 151 377.2909 31 441.3594 26 442.3693 17 443.34 10 459.3859 709 459.7567 16 460.0246 9 460.375 263 461.3859 51 537.3481 144 538.3509 54 603.4169 46 604.4324 26 605.4251 15 621.4425 773 621.8737 19 622.425 303 623.4324 97 765.4612 231 766.4719 109 767.4832 34 783.4856 999 783.9698 24 784.4811 528 784.7234 17 785.4773 166 786.4741 48 915.5306 293 916.5195 165 917.538 47 945.5471 896 946.0791 24 946.5521 450 947.528 139 948.534 24 958.6233 7 1169.48 15 1318.472 21 NAME: Saikosaponin A; LC-ESI-ITTOF; MS2; [M-H]- PRECURSORMZ: 779.4573 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITTOF INSTRUMENT: LCMS-IT-TOF Authors: Ken TANAKA License: CC BY-SA SMILES: C(C([H])54)(C1)(C)C([H])(CCC4(C(C7)(C(O8)(C(C(C8)6C(O)7)(CC(CC6)(C)C)[H])C=C5)C)C)C(C(OC(O3)([H])C(C(C(C3C)O)OC(C(O)2)(OC(C(C2O)O)CO)[H])O)C1)(C)CO INCHI: InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23-,24-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,37+,38+,39-,40+,41-,42+/m1/s1 INCHIKEY: InChIKey=COLNVLDHVKWLRT-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C42H68O13 RETENTIONTIME: 19.3054 IONMODE: Negative Links: MassBank TY000112; CAS 20736-09-8; Comment: PrecursorMz=779.4573, PrecursorType=, InstrumentType=LC-ESI-ITTOF, CE= Num Peaks: 24 403.2953 4 433.3011 7 439.3227 116 440.3304 52 441.319 8 451.3273 20 471.3467 83 472.3486 40 473.3516 13 513.3636 8 514.3657 5 541.3428 25 542.3494 15 617.4006 999 617.6394 16 617.8305 21 618.1649 12 618.4039 570 618.8341 11 619.1688 8 619.4079 184 619.8385 6 620.4128 43 621.4185 9 NAME: Saikosaponin C; LC-ESI-ITTOF; MS2; [M-H]- PRECURSORMZ: 925.5153 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITTOF INSTRUMENT: LCMS-IT-TOF Authors: Ken TANAKA License: CC BY-SA SMILES: C(C)(C([H])94)(CCC(C98C)([H])C(C(CC8)OC(O6)(C(O)C(O)C(C6COC(O7)C(C(C(C7CO)O)O)O)OC(C(O)5)(OC(C)C(O)C5O)[H])[H])(C)C)C(C2)(C(C=C4)(C3([H])1)OCC(CCC(C)(C)C3)1C(O)2)C INCHI: InChI=1S/C48H78O17/c1-22-30(51)32(53)36(57)40(61-22)65-38-24(20-59-39-35(56)33(54)31(52)23(19-49)62-39)63-41(37(58)34(38)55)64-29-11-12-44(6)25(43(29,4)5)9-13-45(7)26(44)10-14-48-27-17-42(2,3)15-16-47(27,21-60-48)28(50)18-46(45,48)8/h10,14,22-41,49-58H,9,11-13,15-21H2,1-8H3/t22-,23+,24+,25-,26+,27+,28-,29-,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40-,41-,44-,45+,46-,47+,48-/m0/s1 INCHIKEY: InChIKey=COLNVLDHVKWLRT-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C48H78O17 RETENTIONTIME: 17.205367 IONMODE: Negative Links: MassBank TY000113; CAS 20736-08-7; Comment: PrecursorMz=925.5153, PrecursorType=, InstrumentType=LC-ESI-ITTOF, CE= Num Peaks: 154 146.6939 13 154.8105 13 157.5003 13 162.5571 13 164.9179 13 167.8929 13 177.1821 13 181.8167 13 183.5832 13 213.12 13 217.7462 13 224.9514 13 236.7474 13 253.3521 13 271.4052 13 275.5528 13 307.3504 13 310.0517 13 318.5011 13 327.3421 13 345.3158 13 349.6327 13 355.6961 13 392.3136 13 398.5237 13 421.0868 13 421.4615 13 434.6624 13 443.4614 13 447.0301 13 453.3301 39 454.3332 18 455.3579 97 456.3427 34 457.3491 13 457.7191 13 463.4936 13 490.5227 13 497.3569 13 497.9785 13 528.5189 13 536.8581 13 538.6408 13 561.4474 13 563.3617 13 590.9943 13 591.5551 13 599.3872 13 610.092 13 614.6578 13 617.4006 588 617.6394 13 617.9021 18 618.0932 13 618.4039 551 618.7863 13 619.0492 13 619.4079 277 620.4128 43 622.1134 13 624.9929 13 648.5865 13 653.6869 13 658.3386 13 671.1723 13 689.0147 13 708.1136 13 718.5851 13 722.0152 13 727.2664 13 745.2051 13 745.4412 30 755.6558 18 761.4519 118 762.4334 43 763.4685 638 763.9997 13 764.2122 13 764.4513 366 765.0625 18 765.4612 147 766.4719 71 767.1904 13 779.4561 999 779.7244 18 779.8854 18 780.2343 18 780.4491 509 780.8787 18 781.4695 295 782.4638 91 782.7326 13 788.6315 13 809.2746 13 809.9035 13 812.2571 13 843.0815 13 861.626 13 876.5841 13 877.9503 13 890.7528 13 897.3327 13 913.9321 13 928.8668 13 946.4338 13 956.7201 13 962.5845 13 971.0405 13 971.2801 13 972.2387 13 976.0778 13 986.1914 13 999.6662 13 1013.814 13 1025.597 13 1028.4 13 1030.527 13 1032.502 13 1064.363 13 1070.737 13 1100.371 13 1112.902 13 1113.416 13 1130.572 13 1138.34 13 1170.565 13 1173.624 13 1184.976 13 1188.154 13 1193.559 13 1217.213 13 1221.172 13 1223.759 18 1256.516 13 1258.696 13 1267.166 13 1267.85 13 1282.261 13 1291.361 13 1309.276 13 1335.378 13 1348.05 13 1372.148 13 1374.712 13 1377.849 13 1397.897 13 1422.435 13 1427.55 13 1442.657 13 1445.14 13 1448.356 13 1465.964 13 1467.436 13 1494.357 13 NAME: Saikosaponin D; LC-ESI-ITTOF; MS2; [M-H]- PRECURSORMZ: 779.4584 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITTOF INSTRUMENT: LCMS-IT-TOF Authors: Ken TANAKA License: CC BY-SA SMILES: C(C([H])54)(C1)(C)C([H])(CCC4(C(C7)(C(O8)(C(C(C8)6C(O)7)(CC(CC6)(C)C)[H])C=C5)C)C)C(C(OC(O3)([H])C(C(C(C3C)O)OC(C(O)2)(OC(C(C2O)O)CO)[H])O)C1)(C)CO INCHI: InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23-,24-,25-,26-,27+,28+,29-,30+,31-,32-,33+,34+,35+,37+,38+,39-,40+,41-,42+/m1/s1 INCHIKEY: InChIKey=COLNVLDHVKWLRT-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C42H68O13 RETENTIONTIME: 21.972083 IONMODE: Negative Links: MassBank TY000114; CAS 20874-52-6; Comment: PrecursorMz=779.4584, PrecursorType=, InstrumentType=LC-ESI-ITTOF, CE= Num Peaks: 21 423.318 5 439.3227 90 440.3304 27 441.319 7 451.3273 11 452.3077 7 471.3467 96 472.3486 52 473.3516 7 541.3652 32 542.3494 16 617.4006 999 617.6394 14 617.8305 21 618.1649 14 618.4039 563 618.9058 11 619.1927 6 619.4079 183 620.4128 34 621.4425 10 NAME: Astragaloside IV; LC-ESI-ITTOF; MS2; [M+CH3COO]- PRECURSORMZ: 843.4694 PRECURSORTYPE: [M+CH3COO]- INSTRUMENTTYPE: LC-ESI-ITTOF INSTRUMENT: LCMS-IT-TOF Authors: Ken TANAKA License: CC BY-SA SMILES: [H]C(C(C)(C)7)(C(CCC7OC(O8)([H])C(O)C(C(O)C8)O)23)C(CC([H])(C(C)46)C(CCC(C(C(C6)O)([H])C(C5)(C)OC(C(C)(C)O)C5)4C)2C3)OC(C1O)([H])OC(CO)C(C1O)O INCHI: InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20+,21-,22+,23-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33-,34+,37+,38-,39+,40-,41+/m0/s1 INCHIKEY: InChIKey=OUYCCCASQSFEME-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C41H68O14 RETENTIONTIME: 17.97205 IONMODE: Negative Links: MassBank TY000115; CAS 84687-43-4; Comment: PrecursorMz=843.4694, PrecursorType=[M+CH3COO]-, InstrumentType=LC-ESI-ITTOF, CE= Num Peaks: 100 104.3527 5 117.4936 5 132.8384 5 156.4048 5 172.1026 5 175.1033 6 182.8548 5 206.1084 5 209.8222 5 223.3832 5 231.8787 5 253.7193 6 255.6823 5 256.4973 5 263.8596 5 267.4934 8 283.6994 5 295.8196 5 300.6487 5 304.2584 5 318.2267 5 327.3421 5 332.789 5 366.2668 5 367.2421 5 369.0675 5 377.5336 5 381.277 6 383.2874 46 383.8331 6 384.3039 21 386.0956 5 393.1706 5 395.2884 14 402.3118 5 402.5238 5 435.3238 6 451.4906 5 453.3301 14 461.2207 5 464.4872 5 471.3467 14 472.3486 11 473.3098 5 489.3529 254 489.7994 11 490.0546 10 490.3525 131 490.693 5 491.3531 26 503.8931 5 513.1895 5 540.2478 5 544.5448 6 558.8092 5 573.6262 5 603.4169 9 613.8956 5 621.3946 27 622.4011 23 653.4167 6 655.1373 5 669.4308 5 670.1769 5 695.4111 5 704.0282 5 769.7477 5 773.5917 5 774.2333 6 781.6576 5 783.4587 999 783.7008 24 783.9429 24 784.4542 518 784.9657 15 785.4504 135 786.4741 37 786.9054 5 792.0895 5 866.5977 5 880.0871 5 891.9865 5 935.2037 6 935.5858 5 966.8826 5 977.91 5 996.7516 5 1049.711 5 1053.45 5 1075.932 5 1095.691 5 1118.295 5 1198.877 5 1262.688 5 1292.743 5 1353.029 5 1404.299 5 1415.774 6 1451.174 5 1478.537 5 NAME: Baicalin; LC-ESI-ITTOF; MS2; [2M-H]- PRECURSORMZ: 891.16199 PRECURSORTYPE: [2M-H]- INSTRUMENTTYPE: LC-ESI-ITTOF INSTRUMENT: LCMS-IT-TOF Authors: 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=OUYCCCASQSFEME-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C21H18O11 RETENTIONTIME: 11.055367 IONMODE: Negative Links: MassBank TY000116; CAS 21967-41-9; Comment: PrecursorMz=891.16199, PrecursorType=[2M-H]-, InstrumentType=LC-ESI-ITTOF, CE= Num Peaks: 15 269.0515 434 269.3353 9 269.5404 5 270.0455 85 271.0412 9 445.0817 999 445.2642 18 445.4467 25 445.7307 14 446.0757 295 446.2583 7 446.502 7 447.0707 76 448.0872 6 621.1071 13 NAME: Puerarin; LC-ESI-ITTOF; MS2; [M-H]- PRECURSORMZ: 415.1018 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITTOF INSTRUMENT: LCMS-IT-TOF Authors: Ken TANAKA 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=OUYCCCASQSFEME-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C21H20O9 RETENTIONTIME: 8.57035 IONMODE: Negative Links: MassBank TY000117; CAS 3681-99-0; Comment: PrecursorMz=415.1018, PrecursorType=, InstrumentType=LC-ESI-ITTOF, CE= Num Peaks: 26 208.0581 10 209.0573 4 222.0638 14 223.0674 14 224.0444 15 238.0652 8 253.0462 11 266.0494 6 266.9122 7 267.0692 999 267.2105 15 267.3519 27 267.5719 13 267.7763 4 268.0752 157 269.0673 4 277.0542 43 293.0495 5 295.0598 591 295.2249 10 295.357 13 295.5883 9 296.0676 42 307.064 15 319.0501 4 325.0685 5 NAME: Wogonin; LC-ESI-ITTOF; MS2; [M-H]- PRECURSORMZ: 283.0601 PRECURSORTYPE: [M-H]- INSTRUMENTTYPE: LC-ESI-ITTOF INSTRUMENT: LCMS-IT-TOF Authors: Ken TANAKA License: CC BY-SA SMILES: COc(c(O)3)c(O1)c(c(O)c3)C(=O)C=C(c(c2)cccc2)1 INCHI: InChI=1S/C16H12O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-8,17,19H,1H3 INCHIKEY: InChIKey=OUYCCCASQSFEME-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C16H12O5 RETENTIONTIME: 19.688717 IONMODE: Negative Links: MassBank TY000118; CAS 632-85-9; Comment: PrecursorMz=283.0601, PrecursorType=[M-H]-, InstrumentType=LC-ESI-ITTOF, CE= Num Peaks: 20 137.0241 5 163.0107 5 172.0522 4 184.0522 12 196.0529 15 198.0358 11 212.0412 5 224.0444 5 239.0299 10 240.0412 15 241.0397 3 267.0221 21 267.9336 26 268.0437 999 268.1853 19 268.327 27 268.5316 15 268.7521 6 269.0358 197 270.0455 28 NAME: Liquiritin; LC-ESI-ITTOF; MS2; [M-H]- PRECURSORMZ: 417.1186 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(C2)Oc(c3)c(ccc(O)3)C(=O)2)1 INCHI: InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2/t15-,17+,18+,19-,20+,21+/m0/s1 INCHIKEY: InChIKey=OUYCCCASQSFEME-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C21H22O9 RETENTIONTIME: 10.820383 IONMODE: Negative Links: MassBank TY000140; CAS 551-15-5; Comment: PrecursorMz=417.1186, PrecursorType=, InstrumentType=LC-ESI-ITTOF, CE= Num Peaks: 8 135.0076 53 254.9645 5 255.0719 999 255.2101 19 255.3483 25 255.5479 13 256.0705 186 257.071 29 NAME: Prunin; LC-ESI-ITTOF; MS2; [M-H]- PRECURSORMZ: 433.1116 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)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=QIVBCDIJIAJPQS-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C21H22O10 RETENTIONTIME: 12.272017 IONMODE: Negative Links: MassBank TY000162; CAS 529-55-5; Comment: PrecursorMz=433.1116, PrecursorType=, InstrumentType=LC-ESI-ITTOF, CE= Num Peaks: 12 151.0013 69 152.0067 6 177.0219 33 270.9572 8 271.0679 999 271.2103 20 271.3528 23 271.5428 12 271.7962 4 272.0656 205 273.0651 16 313.067 5 NAME: Quercetin; LC-ESI-ITTOF; MS2; [M-H]- PRECURSORMZ: 301.0352 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITTOF INSTRUMENT: LCMS-IT-TOF Authors: Toshimitsu HAYASHI, Ken TANAKA 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=QIVBCDIJIAJPQS-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C15H10O7 RETENTIONTIME: 14.522017 IONMODE: Negative Links: MassBank TY000166; CAS 117-39-5; Comment: PrecursorMz=301.0352, PrecursorType=, InstrumentType=LC-ESI-ITTOF, CE= Num Peaks: 47 107.0129 71 108.0193 6 121.0335 32 125.0305 9 149.0239 8 150.9304 37 151.0013 999 151.1194 23 151.2139 22 151.3794 8 151.5449 5 152.0067 51 159.0409 12 161.0346 9 163.0162 6 178.9964 679 179.1121 10 179.2408 16 179.4209 7 180.0006 24 183.0432 7 185.0508 8 187.0432 14 192.0041 16 193.0174 47 200.0358 6 201.0565 10 203.0371 6 208.1074 4 211.0427 33 212.035 6 213.0578 4 215.0401 11 227.0257 9 228.0404 11 229.0428 87 230.0474 8 239.039 14 240.0355 16 245.049 18 255.032 16 257.0463 33 271.0205 12 272.0339 7 273.0334 66 283.0316 7 299.0138 13 NAME: Rhoifolin; LC-ESI-ITTOF; MS2; [M-H]- PRECURSORMZ: 577.1524 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITTOF INSTRUMENT: LCMS-IT-TOF Authors: Toshimitsu HAYASHI, Ken TANAKA 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=QIVBCDIJIAJPQS-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C27H30O14 RETENTIONTIME: 11.833683 IONMODE: Negative Links: MassBank TY000174; CAS 17306-46-6; Comment: PrecursorMz=577.1524, PrecursorType=, InstrumentType=LC-ESI-ITTOF, CE= Num Peaks: 16 224.0384 6 227.0402 4 268.0387 53 269.0466 999 269.1884 18 269.3304 24 269.5354 13 270.0405 161 271.0521 15 293.0452 5 311.0639 17 312.0647 4 371.0799 4 413.0781 24 414.0943 4 431.102 8 NAME: Fukugetin; LC-ESI-ITTOF; MS2; [M-H]- PRECURSORMZ: 555.0927 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=QIVBCDIJIAJPQS-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C30H20O11 RETENTIONTIME: 15.637033 IONMODE: Negative Links: MassBank TY000184; CAS 16851-21-1; Comment: PrecursorMz=555.0927, PrecursorType=, InstrumentType=LC-ESI-ITTOF, CE= Num Peaks: 15 295.0153 15 357.0817 6 383.0695 4 401.0688 31 402.0701 8 403.0728 39 404.0766 9 429.0613 999 429.2604 15 429.4795 22 429.6986 14 430.0572 305 430.4758 7 431.0542 25 449.0549 4 NAME: Cosmosiin; LC-ESI-ITTOF; MS2; [M-H]- PRECURSORMZ: 431.1004 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=ODKSFYDXXFIFQN-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C21H20O10 RETENTIONTIME: 11.8554 IONMODE: Negative Links: MassBank TY000187; CAS 578-74-5; Comment: PrecursorMz=431.1004, PrecursorType=, InstrumentType=LC-ESI-ITTOF, CE= Num Peaks: 19 149.0202 5 159.049 3 183.0517 7 201.0516 5 224.0474 6 225.0554 18 268.0322 457 268.1896 8 268.3312 11 268.5359 6 269.04 999 269.1977 17 269.3396 26 269.5447 12 270.0498 164 270.3499 4 271.0455 27 283.057 16 311.0563 16 NAME: Ginsenoside Rg1; LC-ESI-ITTOF; MS2; [(M+CH3COOH)-H]- PRECURSORMZ: 859.5035 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITTOF INSTRUMENT: LCMS-IT-TOF Authors: Ken TANAKA License: CC BY-SA SMILES: C(C6)(C32C)([H])C(C(C)(C4(C(O)6)[H])CCC(C(OC(C(O)5)OC(CO)C(C5O)O)(C)CCC=C(C)C)([H])4)(CC(C2(C(C(CC3)O)(C)C)[H])OC([H])(O1)C(C(O)C(O)C(CO)1)O)C INCHI: InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,39+,40+,41+,42-/m0/s1 INCHIKEY: InChIKey=ODKSFYDXXFIFQN-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C42H72O14 RETENTIONTIME: 13.305517 IONMODE: Negative Links: MassBank TY000193; CAS 22427-39-0; Comment: PrecursorMz=859.5035, PrecursorType=, InstrumentType=LC-ESI-ITTOF, CE= Num Peaks: 28 389.2553 9 391.2865 175 392.2756 57 393.2849 7 457.3697 10 475.3817 435 475.7589 14 476.0105 7 476.367 242 477.3742 58 478.3825 8 553.348 7 579.8804 5 619.4079 13 620.4128 9 637.4264 324 638.4215 222 638.8586 6 639.4417 74 640.4383 18 799.4902 999 799.7348 17 799.9794 22 800.4959 677 800.9854 15 801.475 208 802.4819 44 864.4774 5 NAME: Saikosaponin B2; LC-ESI-ITTOF; MS2; [M-H]- PRECURSORMZ: 779.4589 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITTOF INSTRUMENT: LCMS-IT-TOF Authors: Ken TANAKA License: CC BY-SA SMILES: C(C(O)1)C(C)(C3(C)7)C(C=CC3(C(C6)(C)C(CC7)(C(CO)(C(C6)OC([H])(C(O)4)OC(C)C(C(OC([H])(C5O)OC(CO)C(C5O)O)4)O)C)[H])[H])=C(C2)C1(CCC2(C)C)CO INCHI: InChI=1S/C42H68O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,24-36,43-51H,10-20H2,1-7H3/t21-,24-,25-,26-,27-,28+,29+,30-,31+,32-,33-,34+,35+,36+,38+,39+,40-,41-,42-/m1/s1 INCHIKEY: InChIKey=ODKSFYDXXFIFQN-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C42H68O13 RETENTIONTIME: 19.405383 IONMODE: Negative Links: MassBank TY000194; CAS 58316-41-9; Comment: PrecursorMz=779.4589, PrecursorType=, InstrumentType=LC-ESI-ITTOF, CE= Num Peaks: 34 375.2777 17 391.3055 45 392.2946 12 403.2953 12 405.3048 6 406.3114 5 407.2998 14 421.3037 6 423.318 76 424.3269 28 439.3227 156 440.3304 68 441.319 7 451.3273 15 452.3281 12 465.3367 9 471.3467 69 472.3486 34 473.3516 10 514.3657 5 541.3428 26 542.3494 14 587.3788 5 617.4006 999 617.6394 12 617.8305 19 618.1649 12 618.4039 586 618.6429 6 618.858 13 619.4079 218 619.8385 8 620.4128 36 621.4185 7 NAME: Chikusetsusaponin III; LC-ESI-ITTOF; MS2; [M-H]- PRECURSORMZ: 915.5281 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITTOF INSTRUMENT: LCMS-IT-TOF Authors: Ken TANAKA License: CC BY-SA SMILES: OC(C(OCC(C(O)6)OC(C(OC(O7)C(O)C(C(C7CO)O)O)C6O)OC(C5(C)C)CCC(C5([H])2)(C([H])(C4)C(C(C)(C(C4O)([H])3)CCC([H])(C(C)(O)CCC=C(C)C)3)(C)CC2)C)1)C(C(O)CO1)O INCHI: InChI=1S/C47H80O17/c1-22(2)10-9-14-47(8,58)23-11-16-46(7)31(23)24(49)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)63-42-39(64-41-38(57)35(54)33(52)26(19-48)61-41)36(55)34(53)27(62-42)21-60-40-37(56)32(51)25(50)20-59-40/h10,23-42,48-58H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32-,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,44-,45+,46+,47-/m0/s1 INCHIKEY: InChIKey=HNDVDQJCIGZPNO-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C47H80O17 RETENTIONTIME: 21.1887 IONMODE: Negative Links: MassBank TY000198; CAS 29845-71-4; Comment: PrecursorMz=915.5281, PrecursorType=, InstrumentType=LC-ESI-ITTOF, CE= Num Peaks: 54 120.689 6 373.2711 32 374.2744 6 375.279 458 376.2849 129 377.2922 10 439.3474 6 441.364 24 443.3447 6 445.2893 8 459.3914 999 459.5562 19 459.7622 26 460.0507 8 460.3806 446 461.3914 79 494.6459 6 519.3327 33 520.3405 14 529.3888 17 530.3843 8 537.3339 148 537.7126 6 538.3367 44 539.3182 12 556.0496 6 603.4261 60 604.418 35 605.4107 21 618.509 6 621.4282 792 621.6677 17 621.8594 19 622.147 10 622.4347 502 623.4421 162 624.4502 41 735.4669 6 753.48 233 754.4827 104 754.9051 6 755.4861 44 783.4751 391 784.4976 270 785.0091 6 785.4938 113 786.4906 21 787.5151 6 869.2216 6 976.2812 6 1104.26 6 1271.343 6 1334.609 6 1352.361 6 NAME: Nodakenin; LC-ESI-ITTOF; MS2; [(M+CH3COOH)-H]- PRECURSORMZ: 467.1507 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITTOF INSTRUMENT: LCMS-IT-TOF Authors: Ken TANAKA License: CC BY-SA SMILES: OCC(O1)C(O)C(O)C(O)C1OC(C)(C)C(C2)Oc(c3)c(cc(C=4)c(OC(=O)C4)3)2 INCHI: InChI=1S/C20H24O9/c1-20(2,29-19-18(25)17(24)16(23)13(8-21)28-19)14-6-10-5-9-3-4-15(22)27-11(9)7-12(10)26-14/h3-5,7,13-14,16-19,21,23-25H,6,8H2,1-2H3/t13-,14-,16-,17+,18-,19+/m1/s1 INCHIKEY: InChIKey=HNDVDQJCIGZPNO-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C20H24O9 RETENTIONTIME: 11.88705 IONMODE: Negative Links: MassBank TY000203; CAS 495-31-8; Comment: PrecursorMz=467.1507, PrecursorType=, InstrumentType=LC-ESI-ITTOF, CE= Num Peaks: 27 167.0473 13 189.0131 6 211.0349 464 211.3002 10 211.4819 5 212.0412 112 213.0499 7 225.0523 13 226.9737 7 227.0751 999 227.2054 17 227.3358 23 227.5242 12 227.7271 4 228.0753 199 228.3366 5 229.0777 36 245.0847 52 246.0786 16 257.0824 16 258.0849 5 259.0893 10 287.0923 13 317.0964 5 407.1253 232 408.1342 65 409.1443 8 NAME: Epihesperidin; LC-ESI-ITTOF; MS2; [M-H]- PRECURSORMZ: 609.1819 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITTOF INSTRUMENT: LCMS-IT-TOF Authors: Ken TANAKA 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=HNDVDQJCIGZPNO-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C28H34O15 RETENTIONTIME: 12.48705 IONMODE: Negative Links: MassBank TY000205; CAS 369593-42-0; Comment: PrecursorMz=609.1819, PrecursorType=, InstrumentType=LC-ESI-ITTOF, CE= Num Peaks: 37 198.0358 7 199.0377 64 200.0422 14 201.022 14 214.061 5 215.0322 35 216.0338 10 217.0519 4 224.0444 9 225.0523 6 227.0316 27 233.0802 6 240.0412 13 241.0547 20 242.0553 57 243.058 11 257.067 13 258.054 17 268.0437 22 283.0524 34 284.0718 6 285.0444 6 286.0512 54 287.0434 10 292.0305 7 301.0654 999 301.2321 18 301.3822 25 301.5991 15 301.8328 6 302.0666 232 302.2336 5 302.6013 4 303.0695 27 307.064 9 310.0517 8 325.0685 27 NAME: Hesperidin; LC-ESI-ITTOF; MS2; [M-H]- PRECURSORMZ: 609.1817 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITTOF INSTRUMENT: LCMS-IT-TOF Authors: Ken TANAKA 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=HNDVDQJCIGZPNO-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C28H34O15 RETENTIONTIME: 12.472083 IONMODE: Negative Links: MassBank TY000206; CAS 520-26-3; Comment: PrecursorMz=609.1817, PrecursorType=, InstrumentType=LC-ESI-ITTOF, CE= Num Peaks: 33 198.0222 11 199.0377 48 200.0422 6 201.022 23 215.0322 23 215.4833 5 224.0444 8 226.0626 8 227.0316 19 233.0948 4 239.0745 4 241.0547 14 242.0553 44 243.058 5 257.0824 10 258.054 15 268.0437 14 283.0524 25 286.0512 64 287.0434 4 301.0654 999 301.2321 17 301.3822 23 301.5991 11 301.8328 6 302.0666 152 307.064 8 310.0517 8 325.0685 26 886.1698 4 1131.089 4 1148.347 5 1235.891 4 NAME: Icariin; LC-ESI-ITTOF; MS2; [(M+CH3COOH)-H]- PRECURSORMZ: 735.2488 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITTOF INSTRUMENT: LCMS-IT-TOF Authors: Toshimitsu HAYASHI, 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=KDXKERNSBIXSRK-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C33H40O15 RETENTIONTIME: 14.788817 IONMODE: Negative Links: MassBank TY000210; CAS 489-32-7; Comment: PrecursorMz=735.2488, PrecursorType=, InstrumentType=LC-ESI-ITTOF, CE= Num Peaks: 33 279.0296 7 295.0483 9 296.023 8 297.0324 11 305.0856 8 308.03 10 309.0427 15 311.0563 19 312.057 7 323.0677 32 324.0876 6 351.0784 39 352.0874 17 366.1085 162 367.1205 177 368.1154 44 369.1117 6 409.1341 42 410.1261 18 433.1316 16 451.1344 6 485.1867 4 513.181 999 513.3769 15 513.5729 24 513.856 14 514.1828 479 514.379 7 514.5533 10 515.1857 86 516.1895 7 675.2255 20 677.2247 4 NAME: Fortunellin; LC-ESI-ITTOF; MS2; [M-H]- PRECURSORMZ: 591.1712 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=KDXKERNSBIXSRK-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C28H32O14 RETENTIONTIME: 14.2887 IONMODE: Negative Links: MassBank TY000230; CAS 20633-93-6; Comment: PrecursorMz=591.1712, PrecursorType=, InstrumentType=LC-ESI-ITTOF, CE= Num Peaks: 24 211.0376 5 240.0447 12 267.0577 16 268.0322 999 268.1896 17 268.3312 25 268.5359 13 269.04 218 269.3711 7 270.034 25 279.0617 6 281.0397 17 282.0556 5 283.057 865 283.2187 15 283.3643 20 283.5746 11 284.0603 218 285.0654 19 297.0655 8 305.0688 7 325.0744 22 367.0837 7 471.1293 6 NAME: Diosmetin; LC-ESI-ITTOF; MS2; [M-H]- PRECURSORMZ: 299.0551 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITTOF INSTRUMENT: LCMS-IT-TOF Authors: Toshimitsu HAYASHI, Ken TANAKA License: CC BY-SA SMILES: COc(c3)c(O)cc(c3)C(=C1)Oc(c2)c(c(O)cc(O)2)C(=O)1 INCHI: InChI=1S/C16H12O6/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/h2-7,17-19H,1H3 INCHIKEY: InChIKey=KDXKERNSBIXSRK-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C16H12O6 RETENTIONTIME: 15.620417 IONMODE: Negative Links: MassBank TY000231; CAS 520-34-3; Comment: PrecursorMz=299.0551, PrecursorType=, InstrumentType=LC-ESI-ITTOF, CE= Num Peaks: 7 283.9308 12 284.0279 999 284.1899 17 284.3357 24 284.5302 11 285.0329 141 286.0397 24 NAME: Hispidulin acetate; LC-ESI-ITTOF; MS2; [M-C2H3O]- PRECURSORMZ: 383.0759 PRECURSORTYPE: [M-C2H3O]- 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=KDXKERNSBIXSRK-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C22H18O9 RETENTIONTIME: 21.615383 IONMODE: Negative Links: MassBank TY000236; CAS 1178-23-0; Comment: PrecursorMz=383.0759, PrecursorType=[M-C2H3O]-, InstrumentType=LC-ESI-ITTOF, CE= Num Peaks: 20 255.0259 14 283.0247 223 284.0279 63 285.0329 8 297.0821 11 325.9239 8 326.0454 999 326.2016 14 326.3578 26 326.6009 12 326.8267 6 327.0526 258 327.3481 6 328.0439 29 341.0677 631 341.2274 9 341.3872 13 341.6358 9 342.0622 140 343.076 19 NAME: Isofraxidin; LC-ESI-ITTOF; MS2; [M-H]- PRECURSORMZ: 221.0438 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITTOF INSTRUMENT: LCMS-IT-TOF Authors: Ken TANAKA License: CC BY-SA SMILES: COc(c1)c(O)c(OC)c(O2)c(C=CC(=O)2)1 INCHI: InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)11(15-2)9(7)13/h3-5,13H,1-2H3 INCHIKEY: InChIKey=KDXKERNSBIXSRK-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C11H10O5 RETENTIONTIME: 11.68905 IONMODE: Negative Links: MassBank TY000241; CAS 486-21-5; Comment: PrecursorMz=221.0438, PrecursorType=, InstrumentType=LC-ESI-ITTOF, CE= Num Peaks: 15 135.018 4 163.0107 16 190.9999 266 191.3985 7 191.9972 23 192.9972 5 205.0062 8 205.5845 9 205.9429 42 206.0256 999 206.1498 19 206.274 21 206.4672 13 207.0199 126 208.0304 9 NAME: [6]-Gingerol; LC-ESI-ITTOF; MS2; [M-H]- PRECURSORMZ: 293.1727 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITTOF INSTRUMENT: LCMS-IT-TOF Authors: Ken TANAKA License: CC BY-SA SMILES: CCCCCC(O)CC(=O)CCc(c1)cc(OC)c(O)c1 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/t14-/m0/s1 INCHIKEY: InChIKey=RHGKLRLOHDJJDR-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C17H26O4 RETENTIONTIME: 20.738717 IONMODE: Negative Links: MassBank TY000242; CAS 23513-14-6; Comment: PrecursorMz=293.1727, PrecursorType=, InstrumentType=LC-ESI-ITTOF, CE= Num Peaks: 19 121.03 6 135.0404 51 136.0472 9 162.0307 8 163.0475 14 177.0542 28 178.0657 300 178.1812 6 178.3095 8 179.0673 40 192.7703 6 193.0906 999 193.2108 20 193.3311 20 193.5048 13 194.0934 148 195.0853 6 275.1701 37 276.1752 7 NAME: Bisdemethoxycurcumin; LC-ESI-ITTOF; MS2; [M-H]- PRECURSORMZ: 307.0935 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITTOF INSTRUMENT: LCMS-IT-TOF Authors: Ken TANAKA License: CC BY-SA SMILES: Oc(c1)ccc(C=CC(=O)CC(=O)C=Cc(c2)ccc(O)c2)c1 INCHI: InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+ INCHIKEY: InChIKey=RHGKLRLOHDJJDR-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C19H16O4 RETENTIONTIME: 20.9887 IONMODE: Negative Links: MassBank TY000243; CAS 33171-05-0; Comment: PrecursorMz=307.0935, PrecursorType=, InstrumentType=LC-ESI-ITTOF, CE= Num Peaks: 19 115.0586 20 117.0357 24 118.9144 10 119.0507 185 120.0594 16 142.7864 10 143.0506 999 143.1656 17 143.2921 21 143.4302 12 144.0523 153 145.0343 161 146.0313 11 163.0353 12 187.0366 694 187.168 13 187.2864 15 187.4573 9 188.0499 83 NAME: Curcumin; LC-ESI-ITTOF; MS2; [M-H]- PRECURSORMZ: 367.4061 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITTOF INSTRUMENT: LCMS-IT-TOF Authors: Ken TANAKA License: CC BY-SA SMILES: COc(c1)c(O)ccc(C=CC(=O)CC(=O)C=Cc(c2)cc(OC)c(O)c2)1 INCHI: InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ INCHIKEY: InChIKey=RHGKLRLOHDJJDR-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C21H20O6 RETENTIONTIME: 22.077033 IONMODE: Negative Links: MassBank TY000244; CAS 458-37-7; Comment: PrecursorMz=367.4061, PrecursorType=, InstrumentType=LC-ESI-ITTOF, CE= Num Peaks: 33 130.0402 36 132.0201 27 133.0267 12 133.9038 6 134.0372 161 135.0404 48 149.0661 181 149.3125 6 150.065 15 158.0435 689 158.1522 14 158.261 16 158.4303 10 159.0356 96 160.0187 159 161.017 52 173.062 999 173.2896 24 173.4541 14 174.0621 144 175.0397 287 176.0455 27 193.0506 28 201.022 50 202.0314 155 203.0297 17 217.0519 592 217.3068 14 217.5335 6 218.0582 75 219.0527 6 241.0397 8 256.0666 20 NAME: Capsaicin; LC-ESI-ITTOF; MS2; [M-H]- PRECURSORMZ: 304.1886 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITTOF INSTRUMENT: LCMS-IT-TOF Authors: Ken TANAKA 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=RHGKLRLOHDJJDR-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C18H27NO3 RETENTIONTIME: 22.088717 IONMODE: Negative Links: MassBank TY000245; CAS 404-86-4; Comment: PrecursorMz=304.1886, PrecursorType=, InstrumentType=LC-ESI-ITTOF, CE= Num Peaks: 9 152.0373 7 168.0673 23 168.142 999 168.2542 16 168.3664 21 168.5285 13 169.1404 131 169.3654 4 170.1416 6 NAME: Scoparin; LC-ESI-ITTOF; MS2; [M-H]- PRECURSORMZ: 461.1142 PRECURSORTYPE: INSTRUMENTTYPE: LC-ESI-ITTOF INSTRUMENT: LCMS-IT-TOF Authors: Toshimitsu HAYASHI, Ken TANAKA License: CC BY-SA SMILES: COc(c(O)4)cc(cc4)C(=C3)Oc(c2C(=O)3)c(c(O)cc(O)2)C(O1)C(O)C(O)C(O)C(CO)1 INCHI: InChI=1S/C22H22O11/c1-31-14-4-8(2-3-9(14)24)13-6-12(27)16-10(25)5-11(26)17(21(16)32-13)22-20(30)19(29)18(28)15(7-23)33-22/h2-6,15,18-20,22-26,28-30H,7H2,1H3/t15-,18-,19+,20-,22+/m1/s1 INCHIKEY: InChIKey=RHGKLRLOHDJJDR-UHFFFAOYNA-N COLLISIONENERGY: FORMULA: C22H22O11 RETENTIONTIME: 10.901983 IONMODE: Negative Links: MassBank TY000254; CAS 301-16-6; Comment: PrecursorMz=461.1142, PrecursorType=, InstrumentType=LC-ESI-ITTOF, CE= Num Peaks: 15 298.0561 208 298.4046 6 299.0523 68 300.0669 6 313.0723 91 314.0763 26 326.0413 59 327.0485 14 341.0636 999 341.2411 17 341.4009 23 341.614 12 341.8804 5 342.0759 147 371.0859 18