,PLATE,NROW,NCOL,PRIMARY_NAME,POS,NEG,SMILES,MOLECULAR_FORMULA,KEGG.ID,CAS,HMDB.YMDB.ID,NEUTRAL.MONOISOTOPIC.MOLECULAR.MASS,CHARGE,METLIN_ID,PC_CID,PC_SID,CHEBI,SIGMA.ALDRICH_CAT.NO,SIGMA.ALDRICH_NAME,SIGMA.ALDRICH_URL,rawFile,mz
1,1,A,1,BETA-NICOTINAMIDE ADENINE DINUCLEOTIDE,NA,NA,NC(C1=C[N+]([C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP([O-])(OP(O)(OC[C@H]3O[C@@H](N4C=NC5=C4N=CN=C5N)[C@@H]([C@@H]3O)O)=O)=O)=CC=C1)=O,C21H27N7O14P2,C00003,53-84-9,HMDB00902,663.10912,NA,101,5893,3305,15846,N1636,?-Nicotinamide adenine dinucleotide hydrate,http://www.sigmaaldrich.com/catalog/product/sial/N1636?lang=en&region=US,P1rA_POS_180522155214.mzML,664.1164
2,1,A,2,GLUTAMINE,x,x,N[C@@H](CCC(N)=O)C(O)=O,C5H10N2O3,C00064,56-85-9,HMDB00641,146.06914,NA,18,5961,3364,18050,G8540,L-Glutamine,http://www.sigmaaldrich.com/catalog/product/sigma/G8540?lang=en&region=US,P1rA_POS_180522155214.mzML,147.07642
3,1,A,3,HYPOTAURINE,x,NA,NCCS(O)=O,C2H7NO2S,C00519,300-84-5,HMDB00965,109.01975,NA,281,107812,3802,16668,H1384,Hypotaurine,http://www.sigmaaldrich.com/catalog/product/aldrich/H1384?lang=en&region=US,P1rA_POS_180522155214.mzML,110.02703
4,1,A,4,INOSINE MONOPHOSPHATE,x,x,O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CNC2=O,C10H13N4O8P,C00130,131-99-7,HMDB00175,348.0471,NA,5196,8582,3430,17202,I2879,Inosine 5'-monophosphate from Saccharomyces cerevisiae,http://www.sigmaaldrich.com/catalog/product/sigma/I2879?lang=en&region=US,P1rA_POS_180522155214.mzML,349.05438
5,1,A,5,CITRATE,x,x,OC(=O)CC(O)(CC(O)=O)C(O)=O,C6H8O7,C00158,77-92-9,HMDB00094,192.027,NA,124,311,3458,30769,251275,Citric acid,http://www.sigmaaldrich.com/catalog/product/sial/251275?lang=en&region=US,P1rA_POS_180522155214.mzML,193.03428
6,1,A,6,THREONINE,x,NA,C[C@@H](O)[C@H](N)C(O)=O,C4H9NO3,C00188,72-19-5,HMDB00167,119.05824,NA,32,6288,3488,16857,89179,L-Threonine,http://www.sigmaaldrich.com/catalog/product/sigma/89179?lang=en&region=US,P1rA_POS_180522155214.mzML,120.06552
7,1,A,7,PURINE,x,NA,N1C=NC2=C1C=NC=N2,C5H4N4,C15587,120-73-0,HMDB01366,120.0436,NA,6193,1044,17396579,17258,P55805,Purine,http://www.sigmaaldrich.com/catalog/product/aldrich/P55805?lang=en&region=US,P1rA_POS_180522155214.mzML,121.05088
8,1,A,8,N-ACETYLNEURAMINATE,x,x,CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O,C11H19NO9,C00270,131-48-6,HMDB00230,309.10598,NA,3321,439197,3568,17012,A0812,N-Acetylneuraminic acid,http://www.sigmaaldrich.com/catalog/product/sigma/A0812?lang=en&region=US,P1rA_POS_180522155214.mzML,310.11326
9,1,A,9,KYNURENINE,x,x,N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O,C10H12N2O3,C00328,343-65-7,HMDB00684,208.08479,NA,72,161166,3622,16946,61250,DL-Kynurenine,http://www.sigmaaldrich.com/catalog/product/aldrich/61250?lang=en&region=US,P1rA_POS_180522155214.mzML,209.09207
10,1,A,10,PYRIMIDINE,NA,NA,C1=CN=CN=C1,C4H4N2,C00396,289-95-2,HMDB03361,80.03745,NA,58148,9260,3686,16898,131695,Pyrimidine,http://www.sigmaaldrich.com/catalog/product/aldrich/131695?lang=en&region=US,P1rA_POS_180522155214.mzML,81.04473
11,1,A,11,ASPARTATE,x,NA,N[C@H](CC(O)=O)C(O)=O,C4H7NO4,C00402,1783-96-6,HMDB06483,133.03751,NA,15,83887,3692,17364,219096,D-Aspartic acid,http://www.sigmaaldrich.com/catalog/product/aldrich/219096?lang=en&region=US,P1rA_POS_180522155214.mzML,134.04479
12,1,A,12,URATE,x,x,O=C1NC2=C(N1)C(=O)NC(=O)N2,C5H4N4O3,C00366,69-93-2,HMDB00289,168.02834,NA,88,1175,3657,17775,U2625,Uric acid,http://www.sigmaaldrich.com/catalog/product/sigma/U2625?lang=en&region=US,P1rA_POS_180522155214.mzML,169.03562
13,1,B,1,CYTIDINE,x,x,NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C9H13N3O5,C00475,65-46-3,HMDB00089,243.08552,NA,3376,6175,3758,17562,C122106,Cytidine,http://www.sigmaaldrich.com/catalog/product/aldrich/C122106?lang=en&region=US,P1rB_POS_180522163438.mzML,244.0928
14,1,B,2,SERINE,x,NA,N[C@@H](CO)C(O)=O,C3H7NO3,C00065,56-45-1,HMDB00187,105.04259,NA,5203,5951,3365,17115,84959,L-Serine,http://www.sigmaaldrich.com/catalog/product/sigma/84959?lang=en&region=US,P1rB_POS_180522163438.mzML,106.04987
15,1,B,3,CYSTEINE,x,NA,N[C@@H](CS)C(O)=O,C3H7NO2S,C00097,52-90-4,HMDB00574,121.01975,NA,5556,5862,3397,17561,30089,L-Cysteine,http://www.sigmaaldrich.com/catalog/product/sigma/30089?lang=en&region=US,P1rB_POS_180522163438.mzML,122.02703
16,1,B,4,CITRULLINE,x,x,N[C@@H](CCCNC(N)=O)C(O)=O,C6H13N3O3,C00327,372-75-8,HMDB00904,175.09569,NA,16,9750,3621,16349,C7629,L-Citrulline,http://www.sigmaaldrich.com/catalog/product/sigma/C7629?lang=en&region=US,P1rB_POS_180522163438.mzML,176.10297
17,1,B,5,TAURINE,x,NA,NCCS(O)(=O)=O,C2H7NO3S,C00245,107-35-7,HMDB00251,125.01466,NA,31,1123,3544,15891,86329,Taurine,http://www.sigmaaldrich.com/catalog/product/sigma/86329?lang=en&region=US,P1rB_POS_180522163438.mzML,126.02194
18,1,B,6,GLUCONOLACTONE,x,x,OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O,C6H10O6,C00198,90-80-2,HMDB00150,178.04774,NA,353,7027,3498,16217,G4750,D-(+)-Gluconic acid ?-lactone,http://www.sigmaaldrich.com/catalog/product/sigma/G4750?lang=en&region=US,P1rB_POS_180522163438.mzML,179.05502
19,1,B,7,NICOTINATE,x,NA,OC(=O)C1=CN=CC=C1,C6H5NO2,C00253,59-67-6,HMDB01488,123.03203,NA,6272,938,3552,15940,N4126,Nicotinic acid,http://www.sigmaaldrich.com/catalog/product/sial/N4126?lang=en&region=US,P1rB_POS_180522163438.mzML,124.03931
20,1,B,8,INOSINE,x,x,OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CNC2=O,C10H12N4O5,C00294,58-63-9,HMDB00195,268.08077,NA,84,6021,3588,17596,I4125,Inosine,http://www.sigmaaldrich.com/catalog/product/sigma/I4125?lang=en&region=US,P1rB_POS_180522163438.mzML,269.08805
21,1,B,9,GAMMA-AMINOBUTYRATE,x,NA,NCCCC(O)=O,C4H9NO2,C00334,56-12-2,HMDB00112,103.06333,NA,279,119,3628,16865,A2129,?-Aminobutyric acid,http://www.sigmaaldrich.com/catalog/product/sigma/A2129?lang=en&region=US,P1rB_POS_180522163438.mzML,104.07061
22,1,B,10,CYTOSINE,x,NA,NC1=CC=NC(=O)N1,C4H5N3O,C00380,71-30-7,HMDB00630,111.04326,NA,283,597,3670,16040,C3506,Cytosine,http://www.sigmaaldrich.com/catalog/product/sigma/C3506?lang=en&region=US,P1rB_POS_180522163438.mzML,112.05054
23,1,B,11,ISOLEUCINE,x,NA,CC[C@H](C)[C@H](N)C(O)=O,C6H13NO2,C00407,73-32-5,HMDB00172,131.09463,NA,5193,6306,3697,17191,58879,L-Isoleucine,http://www.sigmaaldrich.com/catalog/product/sigma/58879?lang=en&region=US,P1rB_POS_180522163438.mzML,132.10191
24,1,B,12,PYRAZOLE,NA,NA,C1=CNN=C1,C3H4N2,C00481,288-13-1,-,68.03745,NA,65516,1048,24898689,17241,P56607,Pyrazole,http://www.sigmaaldrich.com/catalog/product/aldrich/P56607?lang=en&region=US,P1rB_POS_180522163438.mzML,69.04473
25,1,C,1,GLUTAMATE,x,NA,N[C@@H](CCC(O)=O)C(O)=O,C5H9NO4,C00025,56-86-0,HMDB00148,147.05316,NA,5174,33032,3327,16015,G1251,L-Glutamic acid,http://www.sigmaaldrich.com/catalog/product/sigma/G1251?lang=en&region=US,P1rC_POS_180522171703.mzML,148.06044
26,1,C,2,ASCORBATE,x,x,[H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO,C6H8O6,C00072,50-81-7,HMDB00044,176.03209,NA,3753,54670067,3372,17208,A0278,L-Ascorbic acid,http://www.sigmaaldrich.com/catalog/product/sigma/A0278?lang=en&region=US,P1rC_POS_180522171703.mzML,177.03937
27,1,C,3,P-HYDROXYPHENYLACETATE,x,NA,NCCC(O)=O,C8H8O3,C00642,156-38-7,HMDB00020,152.04734,NA,130,127,3915,18101,H50004,4-Hydroxyphenylacetic acid,http://www.sigmaaldrich.com/catalog/product/aldrich/H50004?lang=en&region=US,P1rC_POS_180522171703.mzML,153.05462
28,1,C,4,N-ACETYLGLUCOSAMINE,x,x,CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,C8H15NO6,C00140,7512-17-6,HMDB00215,221.08994,NA,3356,439174,3440,17411,A8625,N-Acetyl-D-glucosamine,http://www.sigmaaldrich.com/catalog/product/sigma/A8625?lang=en&region=US,P1rC_POS_180522171703.mzML,222.09722
29,1,C,5,GLYCOLATE,NA,NA,OCC(O)=O,C2H4O3,C00160,79-14-1,HMDB00115,76.01604,NA,3219,757,3460,17497,7391,Glycolate Standard for IC,http://www.sigmaaldrich.com/catalog/product/sial/07391?lang=en&region=US,P1rC_POS_180522171703.mzML,77.02332
30,1,C,6,SARCOSINE,x,NA,CNCC(O)=O,C3H7NO2,C00213,107-97-1,HMDB00271,89.04768,NA,51,1088,3513,15611,131776,Sarcosine,http://www.sigmaaldrich.com/catalog/product/aldrich/131776?lang=en&region=US,P1rC_POS_180522171703.mzML,90.05496
31,1,C,7,GLUCONATE,x,x,OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O,C6H12O7,C00257,526-95-4,HMDB00625,196.0583,NA,345,10690,3556,33198,G1951,D-Gluconic acid solution,http://www.sigmaaldrich.com/catalog/product/aldrich/G1951?lang=en&region=US,P1rC_POS_180522171703.mzML,197.06558
32,1,C,8,QUINATE,x,x,OC1C[C@@](O)(C[C@@H](O)[C@H]1O)C(O)=O,C7H12O6,C06746,77-95-2,HMDB03072,192.06339,NA,3329,70143,8967,17521,46944u,(-) Quinic acid,http://www.sigmaaldrich.com/catalog/product/supelco/46944u?lang=en&region=US,P1rC_POS_180522171703.mzML,193.07067
33,1,C,9,DIHYDROOROTATE,x,x,OC(=O)C1CC(=O)NC(=O)N1,C5H6N2O4,C00337,5988-19-2,HMDB03349,158.03276,NA,6899,439216,3630,17025,D7128,L-Dihydroorotic acid,http://www.sigmaaldrich.com/catalog/product/sigma/D7128?lang=en&region=US,P1rC_POS_180522171703.mzML,159.04004
34,1,C,10,MALONATE,x,NA,OC(=O)CC(O)=O,C3H4O4,C00383,141-82-2,HMDB00691,104.01096,NA,3237,867,3673,30794,46938U,Malonic acid,http://www.sigmaaldrich.com/catalog/product/supelco/46938U?lang=en&region=US,P1rC_POS_180522171703.mzML,105.01824
35,1,C,11,PIPECOLATE,x,NA,OC(=O)C1CCCCN1,C6H11NO2,C00408,535-75-1,HMDB00070,129.07898,NA,50,849,3698,17964,P45850,Pipecolinic acid,http://www.sigmaaldrich.com/catalog/product/aldrich/P45850?lang=en&region=US,P1rC_POS_180522171703.mzML,130.08626
36,1,C,12,FORMAMIDE,NA,NA,NC=O,CH3NO,C00488,75-12-7,HMDB01536,45.02146,NA,4182,713,3771,16397,F9037,Formamide,http://www.sigmaaldrich.com/catalog/product/sigma/F9037?lang=en&region=US,P1rC_POS_180522171703.mzML,46.02874
37,1,D,1,GLYCINE,x,NA,NCC(O)=O,C2H5NO2,C00037,56-40-6,HMDB00123,75.03203,NA,20,750,3339,15428,G7126,Glycine,http://www.sigmaaldrich.com/catalog/product/sigma/G7126?lang=en&region=US,P1rD_POS_180522175927.mzML,76.03931
38,1,D,2,METHIONINE,x,x,CSCC[C@H](N)C(O)=O,C5H11NO2S,C00073,63-68-3,HMDB00696,149.05105,NA,5664,6137,3373,16643,64319,L-Methionine,http://www.sigmaaldrich.com/catalog/product/sigma/64319?lang=en&region=US,P1rD_POS_180522175927.mzML,150.05833
39,1,D,3,TETRAHYDROFOLATE,NA,NA,NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C=C3)C(=O)NC(CCC(O)=O)C(O)=O)N2)N1,C19H23N7O6,C00101,135-16-0,HMDB01846,445.17098,NA,714,91443,13433852,20506,T3125,Tetrahydrofolic acid,http://www.sigmaaldrich.com/catalog/product/sigma/T3125?lang=en&region=US,P1rD_POS_180522175927.mzML,446.17826
40,1,D,4,ADENINE,x,NA,NC1=NC=NC2=C1NC=N2,C5H5N5,C00147,73-24-5,HMDB00034,135.0545,NA,85,190,3447,16708,A8626,Adenine,http://www.sigmaaldrich.com/catalog/product/sigma/A8626?lang=en&region=US,P1rD_POS_180522175927.mzML,136.06178
41,1,D,5,METHYLTHIOADENOSINE,x,x,CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N,C11H15N5O3S,C00170,2457-80-9,HMDB01173,297.08956,NA,3425,439176,3470,17509,D5011,5'-Deoxy-5'-(methylthio)adenosine,http://www.sigmaaldrich.com/catalog/product/sigma/D5011?lang=en&region=US,P1rD_POS_180522175927.mzML,298.09684
42,1,D,6,THYMIDINE,x,x,CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O,C10H14N2O5,C00214,50-89-5,HMDB00273,242.09027,NA,3375,5789,3514,17748,T9250,Thymidine,http://www.sigmaaldrich.com/catalog/product/sigma/T9250?lang=en&region=US,P1rD_POS_180522175927.mzML,243.09755
43,1,D,7,GLYCERATE,NA,NA,OC[C@@H](O)C(O)=O,C3H6O4,C00258,473-81-4,HMDB00139,106.02661,NA,280,439194,3557,32398,NA,NA,NA,P1rD_POS_180522175927.mzML,107.03389
44,1,D,8,OROTATE,x,x,OC(=O)C1=CC(=O)NC(=O)N1,C5H4N2O4,C00295,65-86-1,HMDB00226,156.01711,NA,318,967,3589,16742,O2750,Orotic acid,http://www.sigmaaldrich.com/catalog/product/sigma/O2750?lang=en&region=US,P1rD_POS_180522175927.mzML,157.02439
45,1,D,9,ETHANOLAMINE PHOSPHATE,x,NA,NCCOP(O)(O)=O,C2H8NO4P,C00346,1071-23-4,HMDB00224,141.01909,NA,5233,1015,3639,17553,P0503,O-Phosphorylethanolamine,http://www.sigmaaldrich.com/catalog/product/sigma/P0503?lang=en&region=US,P1rD_POS_180522175927.mzML,142.02637
46,1,D,10,XANTHINE,x,x,O=C1NC2=C(NC=N2)C(=O)N1,C5H4N4O2,C00385,69-89-6,HMDB00292,152.03343,NA,82,1188,3675,17712,X7375,Xanthine,http://www.sigmaaldrich.com/catalog/product/sigma/X7375?lang=en&region=US,P1rD_POS_180522175927.mzML,153.04071
47,1,D,11,DIHYDROFOLATE,NA,NA,NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CN2)C(=O)N1,C19H21N7O6,C00415,207226-40-2,HMDB01056,443.15533,NA,5970,98792,3705,15633,271462,Dihydrofolic acid dihydrate,http://www.sigmaaldrich.com/catalog/product/aldrich/271462?lang=en&region=US,P1rD_POS_180522175927.mzML,444.16261
48,1,D,12,CYSTINE,x,x,N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O,C6H12N2O4S2,C01420,56-89-3,HMDB00192,240.02385,NA,5207,67678,3774,16283,C7602,L-Cystine,http://www.sigmaaldrich.com/catalog/product/sigma/C7602?lang=en&region=US,P1rD_POS_180522175927.mzML,241.03113