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Analysis: Reversed phase NEGATIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
INOSINE 5'-DIPHOSPHATE (CAS# 86-04-4); (M-H)-IDPME2100836831-0.556428.0112
ADENOSINE 5'-PHOSPHOSULFATE (CAS# 485-84-7); (M-H)...Adenosine phosphosulfateME20996610238-0.614427.0162
LYSINE (CAS# 56-87-1); (M-H)-LysineME2101115962-0.617146.1044
N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M-H)-N(2)-AcetyllysineME21014092907-0.621188.1166
D-GALACTOSAMINE (CAS# 7535-00-4); (M+HCOO)-GalactosamineME2100193034366-0.63179.0803
D-MANNOSAMINE (CAS# 14307-02-9); (M+HCOO)-2-Amino-2-deoxy-D-mannoseME2100243034366-0.63179.0803
L-ARGININE (CAS# 74-79-3); (M-H)-ArginineME2100906322-0.634174.1108
L-HISTIDINE (CAS# 71-00-1); (M-H)-HistidineME2100946274-0.638155.0695
BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (CAS# 584-85...AnserineME209984112072-0.64240.1201
SERINE (CAS# 56-45-1); (M-H)-SerineME210190617-0.641105.0432
FRUCTOSE (CAS# 57-48-7); (M+HCOO)-FructoseME2100505984-0.653180.0644
D-PSICOSE (CAS# 551-68-8); (M+CL)-PsicoseME21002690008-0.66180.0646
D-TAGATOSE (CAS# 87-81-0); (M+CL)-D-TagatoseME21002790008-0.66180.0646
FRUCTOSE (CAS# 57-48-7); (M+CL)-FructoseME2100495984-0.66180.0646
GLUCOSE (CAS# 50-99-7); (M+CL)-GlucoseME2100625793-0.66180.0646
PYRUVATE (CAS# 127-17-3); (M-H)-Pyruvic acidME2101751060-0.6688.0169
ASPARTATE (CAS# 56-84-8); (M-H)-Aspartic acidME2099795960-0.661133.0387
CARNOSINE (CAS# 305-84-0); (M-H)-CarnosineME209992439224-0.661226.1048
TAURINE (CAS# 107-35-7); (M-H)-TaurineME2101991123-0.662125.0157
CYTIDINE (CAS# 65-46-3); (M-H)-CytidineME2100176175-0.665243.0852
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+HCOO)-N-AcetylglucosamineME210128446101-0.665221.0879
GLUTAMINE (CAS# 56-85-9); (M-H)-GlutamineME2100665961-0.666146.0699
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+...sn-Glycero-3-phosphocholineME210191439285-0.666257.1021
D-ORNITHINE (CAS# 348-66-3); (M-H)-D-OrnithineME2100256262-0.667132.0894
L-ORNITHINE (CAS# 70-26-8); (M-H)-OrnithineME2100966262-0.667132.0894
CITRULLINE (CAS# 372-75-8); (M-H)-CitrullineME2100069750-0.668175.096
ARABITOL (CAS# 7643-75-6); (M+HCOO)-ArabitolME20997694154-0.672152.0677
RAFFINOSE (CAS# 512-69-6); (M+HCOO)-RaffinoseME210180439242-0.672504.1706
GALACTURONIC ACID (CAS# 91510-62-2); (M-H)-Galacturonic acidME21005284740-0.68194.0408
GLUCURONIC ACID (CAS# 6556-12-3); (M-H)-Glucuronic acidME21006494715-0.68194.0408
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+HCO...Methyl beta-D-galactosideME21012194214-0.681194.0794
ARABITOL (CAS# 7643-75-6); (M+CL)-ArabitolME20997594154-0.682152.07
RIBITOL (CAS# 488-81-3); (M+CL)-RibitolME21018294154-0.682152.07
ALLANTOIN (CAS# 97-59-6); (M-H)-AllantoinME209970439714-0.686158.0449
3-SULFINO-L-ALANINE (CAS# 1115-65-7); (M-H)-3-Sulfino-alanineME209943109-0.687153.0107
CREATINE (CAS# 57-00-1); (M-H)-CreatineME210013586-0.69131.0689
CYSTATHIONINE (CAS# 56-88-2); (M-H)-CystathionineME210015439258-0.692222.0692
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)-N-Acetylneuraminic acidME210139439197-0.696309.106
BETA-MALTOSE (CAS# 69-79-4); (M+CL)-MaltoseME209986439186-0.697342.1185
CELLOBIOSE (CAS# 528-50-7); (M+CL)-CellobioseME209994294-0.697342.1185
LACTOSE (CAS# 63-42-3); (M+CL)-LactoseME210102440995-0.697342.1185
MALTOSE (CAS# 69-79-4); (M+CL)-MaltoseME210114439186-0.697342.1185
MELIBIOSE (CAS# 585-99-9); (M+CL)-MelibioseME210118440658-0.697342.1185
PALATINOSE (CAS# 343336-76-5); (M+CL)-PalatinoseME210155439559-0.697342.1185
SUCROSE (CAS# 57-50-1); (M+CL)-SucroseME2101975988-0.697342.1185
QUINATE (CAS# 77-95-2); (M-H)-Quinic acidME2101766508-0.699192.0643
GLUCOSE (CAS# 50-99-7); (2M+CL)-[-H2O]GlucoseME2100605793-0.7180.0651
GLYCERATE (CAS# 473-81-4); (M-H)-Glyceric acidME210069439194-0.701106.0276
D-LYXOSE (CAS# 1114-34-7); (M-H)-LyxoseME21002365550-0.704150.0532
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+CL)-N-AcetylglucosamineME210127446101-0.705221.0912
N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+CL)-N-Acetyl-mannosamineME21012953477792-0.705221.0912
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+CL)-N-AcetylgalactosamineME21013735717-0.705221.0912
BETA-MALTOSE (CAS# 69-79-4); (M+HCOO)-MaltoseME209987439186-0.707342.1186
GLUCOSE (CAS# 50-99-7); (2M+HCOO)-[-H2O]GlucoseME2100615793-0.707180.064
MALTOSE (CAS# 69-79-4); (M+HCOO)-MaltoseME210115439186-0.707342.1186
MELIBIOSE (CAS# 585-99-9); (M+HCOO)-MelibioseME210119440658-0.707342.1186
PALATINOSE (CAS# 343336-76-5); (M+HCOO)-PalatinoseME210156439559-0.707342.1186
RAFFINOSE (CAS# 512-69-6); (M+CL)-RaffinoseME210179439242-0.707504.1658
SUCROSE (CAS# 57-50-1); (M+HCOO)-SucroseME2101985988-0.707342.1186
GLUTAMATE (CAS# 56-86-0); (M-H)-Glutamic acidME21006533032-0.708147.0541
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M-H)-N-Methyl-D-aspartic acidME2101424376-0.708147.0541
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+HCOO)-2-Deoxy-glucoseME209924439268-0.709164.0679
L-HISTIDINOL (CAS# 4836-52-6); (M-H)-L-HistidinolME210095165271-0.709141.0889
L-RHAMNOSE (CAS# 10030-85-0); (M+HCOO)-RhamnoseME21009825310-0.709164.0677
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+CL)...Methyl beta-D-galactosideME21012094214-0.709194.0793
PINITOL (CAS# 10284-63-6); (M+CL)-PinitolME210170164619-0.709194.0793
BETA-MALTOSE (CAS# 69-79-4); (2M+CL)-[-H2O]MaltoseME209985439186-0.712342.1133
STACHYOSE (CAS# 54261-98-2); (M+CL)-StachyoseME210193439531-0.712666.2189
URACIL (CAS# 66-22-8); (M-H)-UracilME2102211174-0.713112.0269
DEOXYCYTIDINE (CAS# 951-77-9); (M-H)-DeoxycytidineME21003413711-0.714227.0902
LACTOSE (CAS# 63-42-3); (M-H)-LactoseME210103440995-0.714342.1155
L-GULONATE (CAS# 6322-07-2); (M-H)+[-H2O]Gulonic acidME210092152304-0.715196.0593
D-LYXOSE (CAS# 1114-34-7); (M+CL)-LyxoseME21002165550-0.718150.0518
RIBOSE (CAS# 50-69-1); (M+CL)-RiboseME2101855779-0.72150.0518
GUANINE (CAS# 73-40-5); (M-H)-GuanineME210073764-0.744151.0506
L-GULONATE (CAS# 6322-07-2); (M+CL)+[-H2O]Gulonic acidME210091152304-0.746196.0567
MALATE (CAS# 97-67-6); (M-H)-Malic acidME210112222656-0.768134.0225
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M-H)-N-AcetylserineME21013265249-0.768147.0541
THREONINE (CAS# 72-19-5); (M+HCOO)-[-H2O]ThreonineME2102026288-0.769119.0592
CYTIDINE (CAS# 65-46-3); (M+CL)-CytidineME2100166175-0.774243.0875
ISOCITRATE (CAS# 320-77-4); (M-H)-Isocitric acidME2100855318532-0.808192.028
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M-H)-N-Acetylaspartic acidME21013465065-0.824175.0469
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M-H)-GMPME2100756804-0.828363.061
D-LYXOSE (CAS# 1114-34-7); (M+HCOO)-LyxoseME21002265550-0.83150.0536
L-GULONATE (CAS# 6322-07-2); (M-H)-Gulonic acidME210093152304-0.83196.0591
MALEIC ACID (CAS# 110-16-7); (M-H)-Maleic acidME210113444266-0.831116.0121
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+...sn-Glycero-3-phosphocholineME210192439285-0.833257.1026
ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M...Galactose 1-phosphateME209972123912-0.84260.0314
D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M-H)-Glucose 6-phosphateME2100205958-0.84260.0314
GLUCOSE 1-PHOSPHATE (CAS# 59-56-3); (M-H)-Glucose 1-phosphateME21006365533-0.84260.0314
MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M-H)-Mannose 6-phosphateME210117439198-0.84260.0314
OXALOACETATE (CAS# 328-42-7); (M-H)-[-H2O]Oxaloacetic acidME210154970-0.856132.0046
PROPYNOATE (CAS# 471-25-0); (M-H)-Propynoic acidME21017110110-0.8670.0048
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+CL)-2-Deoxy-glucoseME209923439268-0.864164.0694
L-RHAMNOSE (CAS# 10030-85-0); (M+CL)-RhamnoseME21009725310-0.864164.0694
(S)-DIHYDROOROTATE (CAS# 5988-19-2); (M-H)-4,5-Dihydroorotic acidME2099091149667-0.864158.0322
5-AMINOPENTANOATE (CAS# 660-88-8); (M-H)-5-Aminopentanoic acidME209960138-0.866117.0781
GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O]Glucaric acidME21005833037-0.882210.0393
OROTATE (CAS# 65-86-1); (M-H)-Orotic acidME210153967-0.896156.0159
VALINE (CAS# 72-18-4); (M-H)-ValineME2102306287-0.925117.0781
N-ACETYLGLYCINE (CAS# 543-24-8); (M-H)-N-AcetylglycineME2101381097-0.928117.0429
D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)-ArabinoseME21001866308-0.938150.0525
GLUCONIC ACID (CAS# 526-95-4); (M-H)-Gluconic acidME21005910690-0.938196.059
XYLOSE (CAS# 58-86-6); (M+HCOO)-XyloseME210232135191-0.938150.0536
GLYCEROL 2-PHOSPHATE (CAS# ); (M-H)-sn-Glycero-2-phosphateME2100702526-0.956172.0141
DEHYDROASCORBATE (CAS# 490-83-5); (M-H)-Dehydroascorbic acidME210029210328-0.964174.0168
UROCANATE (CAS# 104-98-3); (M-H)-Urocanic acidME210227736715-0.97138.0434
DUMP (CAS# 964-26-1); (M-H)-dUMPME21004165063-0.99308.0396
DEOXYCYTIDINE (CAS# 951-77-9); (M+CL)-DeoxycytidineME21003313711-0.992227.0913
L-RHAMNOSE (CAS# 10030-85-0); (M-H)-RhamnoseME21009925310-0.994164.0671
URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M-H)-Uracil-5-carboxylic acidME2102226971263-0.995156.0159
CAPRYLIC ACID (CAS# 124-07-2); (M-H)-Caprylic acidME209991379-10.099144.1146
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M-H)+DL-O-PhosphoserineME210149106-1.018185.0086
CITRATE (CAS# 77-92-9); (M-H)-Citric acidME210005311-1.044192.0275
O-PHOSPHOSERINE (CAS# 407-41-0); (M-H)-DL-O-PhosphoserineME21015068841-1.044185.0096
ADPGLUCOSE (CAS# ); (M-H)-ADP-glucoseME20996816500-1.049589.0845
GUANOSINE 5'-DIPHOSPHO-BETA-L-FUCOSE (CAS# 0); (M-...-ME210074451-1.049589.0845
NICOTINATE (CAS# 59-67-6); (M-H)-Nicotinic acidME210146938-1.049123.0319
PICOLINIC ACID (CAS# 98-98-6); (M-H)-Picolinic acidME2101691018-1.049123.0319
URATE (CAS# 69-93-2); (M-H)-Uric acidME2102231175-1.055168.0289
AZELAIC ACID (CAS# 123-99-9); (M-H)-Azelaic acidME2099802266-10.773188.1042
CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+H...Cycloheptanecarboxylic acidME21001415091-10.777142.0987
3-HYDROXYKYNURENINE (CAS# 2147-61-7); (M-H)-HydroxykynurenineME20993811811-1.091224.0789
INOSINE 5'-PHOSPHATE (CAS# 131-99-7); (M-H)-IMPME2100848582-1.094348.0503
CINNAMIC ACID (CAS# 140-10-3); (M-H)-trans-Cinnamic acidME209998444539-11.59148.052
TRANS-ACONITATE (CAS# 4023-65-8); (M-H)-trans-Aconitic acidME210211444212-1.195174.0171
5-OXOPROLINE (CAS# 4042-36-8); (M-H)-Pyroglutamic acidME2099637405-1.204129.0433
EDTA (CAS# 60-00-4); (M-H)-Edetic acidME2100426049-1.226292.0888
FUMARATE (CAS# 110-17-8); (M-H)-Fumaric acidME210051444972-1.273116.0118
TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-[-H2O]1,2,3-Propanetricarboxylic acidME21021514925-1.283176.0308
ALDOSTERONE (CAS# 52-39-1); (M+HCOO)-AldosteroneME2099695839-12.859360.1904
CIS-ACONITATE (CAS# 585-84-2); (M-H)-cis-Aconitic acidME210000643757-1.288174.0171
SEBACIC ACID (CAS# 111-20-6); (M-H)-Sebacic acidME2101895192-12.992202.1199
IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (2M-H...-ME21008110444113-13.018236.1062
HYPOXANTHINE (CAS# 68-94-0); (M-H)-HypoxanthineME210080790-1.318136.0375
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M-H)-Jasmonic acidME2100885281166-13.189210.1243
SUCCINATE (CAS# 110-15-6); (M-H)-Succinic acidME2101961110-1.33118.0272
CORTISONE (CAS# 53-06-5); (M+HCOO)-CortisoneME210012222786-13.5360.1936
TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-1,2,3-Propanetricarboxylic acidME21021414925-1.351176.0316
10-HYDROXYDECANOATE (CAS# 1679-53-4); (M-H)-10-Hydroxydecanoic acidME2099136991989-13.586188.1403
TYROSINE (CAS# 60-18-4); (M-H)-TyrosineME2102206057-1.365181.0735
URIDINE (CAS# 58-96-8); (M+CL)-UridineME2102246029-1.373244.0692
URIDINE (CAS# 58-96-8); (M-H)-UridineME2102266029-1.376244.0699
URIDINE (CAS# 58-96-8); (M+HCOO)-UridineME2102256029-1.376244.0687
CORTISOL (CAS# 50-23-7); (M+HCOO)-CortisolME2100105754-13.904362.2087
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)-S-AdenosylhomocysteineME210186439155-1.4384.125
METHYLMALONATE (CAS# 516-05-2); (M-H)-Methylmalonic acidME210122487-1.403118.0272
CORTISOL (CAS# 50-23-7); (M+CL)-CortisolME2100095754-14.133362.2115
CITRAMALATE (CAS# 2306-22-1); (M-H)-Citramalic acidME210004441696-1.418148.0374
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)-N-AcetylalanineME21013388064-1.478131.0578
NAPROXEN (CAS# 22204-53-1); (M-H)-NaproxenME210144156391-15.34230.0934
11-DEOXYCORTISOL (CAS# 152-58-9); (M+CL)-11-DeoxycortisolME209914440707-15.449346.2142
CORTICOSTERONE (CAS# 50-22-6); (M+CL)-CorticosteroneME2100075753-15.449346.2142
11-DEOXYCORTISOL (CAS# 152-58-9); (M+HCOO)-11-DeoxycortisolME209915440707-15.45346.214
CORTICOSTERONE (CAS# 50-22-6); (M+HCOO)-CorticosteroneME2100085753-15.45346.214
PURINE (CAS# 120-73-0); (M-H)-PurineME2101741044-1.581120.0436
1-HYDROXY-2-NAPHTHOATE (CAS# 86-48-6); (M-H)-1-Hydroxy-2-naphthoateME2099106844-15.819188.046
2-ETHYLHEXANOIC ACID (CAS# 0); (M-H)-alpha-Ethylcaproic acidME2099258697-15.908144.1146
CORTISOL 21-ACETATE (CAS# 50-03-3); (M+HCOO)-Cortisol 21-acetateME2100115744-16.071404.2184
PENICILLAMINE (CAS# 52-67-5); (2M-H)+[-H2]PenicillamineME2101615852-1.618149.0507
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)...3-Hydroxymethylglutaric acidME2099351662-1.622162.0521
ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O]AlloseME209971439507-1.623180.0638
GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O]GlyceraldehydeME21006879014-1.62390.031
THYROXINE (CAS# 51-48-9); (M-H)-ThyroxineME2102105819-16.287776.6864
DEOXYURIDINE (CAS# 951-78-0); (M+CL)-DeoxyuridineME21003513712-1.631228.0744
ISOLEUCINE (CAS# 73-32-5); (M-H)-IsoleucineME2100866306-1.641131.0941
ITACONATE (CAS# 97-65-4); (M-H)-Itaconic acidME210087811-1.653130.0275
LEUCINE (CAS# 328-39-2); (M-H)-LeucineME2101056106-1.656131.0941
NORLEUCINE (CAS# 327-57-1); (M-H)-NorleucineME21014821236-1.658131.0941
THROMBOXANE B2 (CAS# 54397-85-2); (M-H)-TXB2ME2102045283137-16.629370.2345
THROMBOXANE B2 (CAS# 54397-85-2); (M+CL)-TXB2ME2102035283137-16.664370.2382
DEOXYURIDINE (CAS# 951-78-0); (M+HCOO)-DeoxyuridineME21003613712-1.674228.0739
PROSTAGLANDIN E2 (CAS# 363-24-6); (M-H)-PGE2ME2101735280360-16.823352.2238
THROMBOXANE B2 (CAS# 54397-85-2); (M-H)-[-H2O]TXB2ME2102055283137-16.824370.2343
PROSTAGLANDIN E2 (CAS# 363-24-6); (M+CL)-PGE2ME2101725280360-16.942352.2238
OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M-H...12-Hydroxy lauric acidME21015279034-17.082216.1713
DEOXYURIDINE (CAS# 951-78-0); (M-H)-DeoxyuridineME21003713712-1.712228.0736
ALPHA-HYDROXYISOBUTYRIC ACID (CAS# 594-61-6); (M-H...2-Hydroxyisobutyric acidME209973440873-1.718104.0478
2-HYDROXYBUTYRATE (CAS# ); (M-H)-2-Hydroxybutyric acidME20992811266-1.724104.0478
17ALPHA-HYDROXYPROGESTERONE (CAS# 68-96-2); (M+HCO...17alpha-HydroxyprogesteroneME2099206238-17.736330.2174
17ALPHA-HYDROXYPROGESTERONE (CAS# 68-96-2); (M+CL)...17alpha-HydroxyprogesteroneME2099196238-17.799330.2211
5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M-H)-5-Hydroxy-tryptophanME209962439280-1.793220.0831
THYMINE (CAS# 65-71-4); (M-H)-ThymineME2102091135-1.803126.0419
2'-DEOXYINOSINE (CAS# 890-38-0); (M+CL)-DeoxyinosineME20992265058-1.816252.0846
NONANOATE (CAS# 112-05-0); (M-H)-Pelargonic acidME2101478158-18.414158.1296
4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M-H)-4-Acetamidobutanoic acidME20994418189-1.852145.0726
DIETHYLSTILBESTROL (CAS# 56-53-1); (M-H)-DiethylstilbestrolME210039448537-18.731268.144
GLYCOCHOLATE (CAS# 475-31-0); (2M-H)-Glycocholic acidME21007110140-18.898465.3069
GLYCOCHOLATE (CAS# 475-31-0); (M-H)-Glycocholic acidME21007210140-18.905465.3081
3-METHOXYTYROSINE (CAS# 4214-13-5); (M-H)-3-MethoxytyrosineME2099409307-1.9211.0838
MEVALONIC ACID (CAS# 674-26-0); (M-H)-Mevalonic acidME210123439230-1.904148.0723
4-PYRIDOXATE (CAS# 82-82-6); (M-H)-4-Pyridoxic acidME2099556723-1.92183.0527
5-VALEROLACTONE (CAS# 542-28-9); (M+HCOO)-5-ValerolactoneME20996410953-1.933100.0516
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)-24-epi-BrassinolideME210044115196-19.86480.345
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)...24-epi-BrassinolideME210045115196-19.861480.3456
DECANOATE (CAS# 334-48-5); (M-H)-Capric acidME2100282969-19.889172.1455
CHOLATE (CAS# 81-25-4); (M+CL)-Cholic acidME209996221493-20.382408.2842
CHOLATE (CAS# 81-25-4); (M-H)-Cholic acidME209997221493-20.382408.2871
CHOLATE (CAS# 81-25-4); (2M-H)-Cholic acidME209995221493-20.384408.2861
LEUKOTRIENE B4 (CAS# 71160-24-2); (M-H)-LTB4ME2101065280492-20.598336.2297
DIACETYL (CAS# 431-03-8); (M+HCOO)-DiacetylME210038650-2.06586.0368
GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+HCOO)-gamma-ButyrolactoneME2100537302-2.06586.0368
GLUTARATE (CAS# 110-94-1); (M-H)-Glutaric acidME210067743-2.065132.0423
PENTANOATE (CAS# 109-52-4); (M+HCOO)-Valeric acidME2101627991-2.067102.0673
TAUROLITHOCHOLATE (CAS# 516-90-5); (M-H)-Taurolithocholic acidME210201439763-21.507483.299
TAUROLITHOCHOLATE (CAS# 516-90-5); (2M-H)-Taurolithocholic acidME210200439763-21.524483.2997
DEOXYCHOLIC ACID (CAS# 83-44-3); (2M-H)-Deoxycholic acidME210030222528-21.627392.2914
URSODIOL (CAS# 128-13-2); (M+HCOO)-Ursodeoxycholic acidME21022831401-21.627392.2915
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+CL)-Deoxycholic acidME210031222528-21.691392.2925
URSODIOL (CAS# 128-13-2); (M-H)-Ursodeoxycholic acidME21022931401-21.719392.2888
DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)-Deoxycholic acidME210032222528-21.744392.2911
LAURIC ACID (CAS# 143-07-7); (M-H)-Lauric acidME2101043893-21.805200.1765
RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+HCO...MG 14:0ME21017879050-21.949302.2485
RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+CL)...MG 14:0ME21017779050-22.1302.2447
MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)-Myristoleic acidME2101265281119-22.145226.1924
2-METHYLMALEATE (CAS# 498-23-7); (M-H)-Citraconic acidME209930643798-2.215130.0275
TRIDECANOIC ACID (CAS# 638-53-9); (M-H)-Tridecylic acidME21021712530-22.195214.1919
16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)-LPC 16:0ME209917460602-22.246495.3323
16:0 LYSO PC (CAS# 17364-16-8); (M+CL)-LPC 16:0ME209916460602-22.249495.3318
KYNURENINE (CAS# 343-65-7); (M-H)-KynurenineME210089161166-2.227208.0833
RETINOATE (CAS# 302-79-4); (M-H)-Retinoic acidME210181444795-22.324300.2101
LITHOCHOLIC ACID (CAS# 434-13-9); (M+HCOO)-Lithocholic acidME2101099903-22.369376.295
1-METHYLURIC ACID (CAS# 708-79-2); (M-H)-1-Methyluric acidME20991169726-2.241182.0435
MYRISTIC ACID (CAS# 544-63-8); (M-H)-Myristic acidME21012511005-22.482228.2084
LITHOCHOLIC ACID (CAS# 434-13-9); (M-H)-Lithocholic acidME2101109903-22.528376.294
PALMITOLEIC ACID (CAS# 373-49-9); (M-H)-Palmitoleic acidME210158445638-22.614254.2246
18:0 LYSO-PE (CAS# 69747-55-3); (M-H)-LPE 18:0ME2099219547068-22.66481.3151
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+HCOO)-MG 18:1ME2099125283468-22.672356.2901
N-OLEOYLGLYCINE (CAS# 2601-90-3); (M-H)-N-Oleoyl glycineME2101436436908-22.696339.2766
DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)-Docosahexaenoic acidME210040445580-22.709328.2403
ARACHIDONATE (CAS# 506-32-1); (M-H)-Arachidonic acidME209978444899-22.74304.2404
LINOLEATE (CAS# 60-33-3); (M-H)-Linoleic acidME2101085280450-22.758280.2403
20:0 LYSO PC (CAS# 108341-80-6); (M+CL)-LPC 20:0ME20993124779473-22.812551.3957
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)-gamma-Linolenic acidME2100545280933-22.852278.2219
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)-alpha-Linolenic acidME2099745280934-22.857278.2219
PALMITATE (CAS# 57-10-3); (M-H)-Palmitic acidME210157985-22.878256.2403
HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)-Hyodeoxycholic acidME2100795283820-22.892392.2944
CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)-cis-Vaccenic acidME2100015282761-22.958282.2559
ELAIDIC ACID (CAS# 112-79-8); (M-H)-Elaidic acidME210043637517-22.958282.2559
OLEIC ACID (CAS# 112-80-1); (M-H)-Oleic acidME210151445639-22.958282.2559
TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)-trans-Vaccenic acidME2102125281127-22.958282.2559
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 4...-ME20999046891735-22.998643.4988
HEPTADECANOATE (CAS# 506-12-7); (M-H)-Margaric acidME21007610465-23.041270.2554
20:0 LYSO PC (CAS# 108341-80-6); (M+HCOO)-LPC 20:0ME20993224779473-23.174551.3916
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 4...-ME20998946891735-23.204643.4996
STEARATE (CAS# 57-11-4); (M-H)-Stearic acidME2101945281-23.208284.2716
XANTHOSINE (CAS# 146-80-5); (M-H)-XanthosineME21023164959-2.326284.0745
PHYTANATE (CAS# 14721-66-5); (M-H)-Phytanic acidME21016810380830-23.274312.3001
CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)-cis-Gondoic acidME2099995282768-23.288310.2872
ARACHIDIC ACID (CAS# 506-30-9); (M-H)-Arachidic acidME20997710467-23.624312.3019
ERUCIC ACID (CAS# 112-86-7); (M-H)-cis-Erucic acidME2100465281116-23.7338.3174
4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M-H)-Paracetamol sulfateME20994583939-2.389231.0184
BEHENIC ACID (CAS# 112-85-6); (M-H)-Behenic acidME2099818215-24.138340.3326
NERVONIC ACID (CAS# 506-37-6); (M-H)-Nervonic acidME2101455281120-24.218366.3491
TRICOSANOIC ACID (CAS# 2433-96-7); (M-H)-Tricosylic acidME21021617085-24.444354.3485
LIGNOCERIC ACID (CAS# 557-59-5); (M-H)-Lignoceric acidME21010711197-24.813368.3646
CATECHOL (CAS# 120-80-9); (M-H)-PyrocatecholME209993289-2.491110.0369
PHENYLALANINE (CAS# 63-91-2); (M-H)-PhenylalanineME2101656140-2.532165.0788
16:0-18:0 PC (CAS# 59403-51-9); (M+CL)-PC 16:0_18:0ME20991818631368-25.401761.5863
HEXACOSANOIC ACID (CAS# 506-46-7); (M-H)-Cerotic acidME21007710469-25.743396.3955
4-NITROPHENYL PHOSPHATE (CAS# 330-13-2); (M-H)-4-Nitrophenyl phosphateME209954378-2.581218.9913
ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)-Ethylmalonic acidME21004711756-2.587132.042
THYMIDINE (CAS# 50-89-5); (M+HCOO)-ThymidineME2102075789-2.779242.0897
THYMIDINE (CAS# 50-89-5); (M-H)-ThymidineME2102085789-2.78242.0896
THYMIDINE (CAS# 50-89-5); (M+CL)-ThymidineME2102065789-2.782242.0899
TRIACONTANOIC ACID (CAS# 506-50-3); (M-H)-Melissic acidME21021310471-28.929452.4572
5'-DEOXYADENOSINE (CAS# 4754-39-6); (M+HCOO)-5'-DeoxyadenosineME209957439182-3.058251.0998
PANTOTHENATE (CAS# 79-83-4); (M+CL)-Pantothenic acidME2101596613-3.272219.1092
PANTOTHENATE (CAS# 79-83-4); (M-H)-Pantothenic acidME2101606613-3.274219.1101
2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (...2-Hydroxy-3-methylbutyric acidME209926853180-3.366118.0629
2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-...2-Hydroxy-4-(methylthio)butanoic acidME20992711427-3.377150.0351
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)-2-Methylglutaric acidME20992912046-3.58146.0583
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)-Methylglutaric acidME20994112284-3.58146.0583
ADIPIC ACID (CAS# 124-04-9 ); (M-H)-Adipic acidME209967196-3.58146.0583
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)-Monomethyl glutaric acidME21012473917-3.58146.0583
N-BOC-D-GLUCOSAMINE (CAS# 75251-80-8); (M+HCOO)-GlucosamineME21014113998612-3.635279.132
TRYPTOPHAN (CAS# 73-22-3); (2M-H)-TryptophanME2102186305-3.659204.088
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)-TryptophanME21010016217285-3.661206.0854
TRYPTOPHAN (CAS# 73-22-3); (M-H)-TryptophanME2102196305-3.661204.0894
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)...Hydroxyphenyllactic acidME2099349378-3.845182.0572
PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)-Phenyl acetateME210163999-3.845136.0518
PHENYL ACETATE (CAS# 122-79-2); (M-H)-Phenyl acetateME210164999-3.928136.0514
CIS-ZEATIN (CAS# 1637-39-4); (M+CL)-cis-ZeatinME210002688597-3.933219.1115
ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)-trans-ZeatinME210233449093-3.933219.1115
CIS-ZEATIN (CAS# 1637-39-4); (M-H)-cis-ZeatinME210003688597-3.934219.1117
ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)-trans-ZeatinME210234449093-3.934219.1117
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)-N-AcetylmethionineME210131448580-4.064191.0609
5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M-H)-5-Hydroxyindoleacetic acidME2099611826-4.072191.0601
4-HYDROXYBENZOATE (CAS# 99-96-7); (M-H)-4-Hydroxybenzoic acidME209949135-4.135138.0313
(S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-...3-Methyl-2-oxovaleric acidME20990847-4.279130.0629
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+HCOO)-5'-MethylthioadenosineME209959439176-4.528297.0882
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)-5'-MethylthioadenosineME209958439176-4.531297.089
4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)-KetoleucineME20995170-4.685130.0628
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)-KetoleucineME20995270-4.685130.0628
4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M-H)-4-Hydroxyphenyl acetateME209950127-4.712152.0463
BENZALDEHYDE (CAS# 100-52-7); (M+HCOO)-BenzaldehydeME209982240-4.712106.0424
HIPPURATE (CAS# 495-69-2); (M-H)-Hippuric acidME210078464-4.815179.058
PHTHALATE (CAS# 88-99-3); (M-H)-Phthalic acidME2101671017-4.833166.0269
4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC AC...Kynurenic acidME2099473845-4.962189.0415
4-QUINOLINECARBOXYLIC ACID (CAS# 486-74-8); (M-H)-4-Quinolinecarboxylic acidME20995610243-4.984173.0473
3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M-H)-3-HydroxybenzaldehydeME209936101-4.992122.0368
4-HYDROXYBENZALDEHYDE (CAS# 123-08-0); (M-H)-4-HydroxybenzaldehydeME209948126-4.995122.0368
BENZOATE (CAS# 65-85-0); (M-H)-Benzoic acidME209983243-4.995122.0368
3-HYDROXYBENZOATE (CAS# 99-06-9); (M-H)-3-Hydroxybenzoic acidME2099377420-5.093138.0314
L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)-2-Aminobenzoic acidME210101227-5.376138.0444
PHENYLPYRUVATE (CAS# 156-06-9); (M-H)-Phenylpyruvic acidME210166997-5.376164.0463
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)-3-Methyladipic acidME20994212292-5.708160.0727
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)-Pimelic acidME209965385-5.708160.0727
MANDELIC ACID (CAS# 611-71-2); (M-H)-Mandelic acidME21011611914-5.717152.0464
BIOTIN (CAS# 58-85-5); (M-H)-BiotinME20998811966127-6.22244.0878
SALICYLURIC ACID (CAS# 487-54-7); (M-H)-Salicyluric acidME21018810253-6.261195.0548
4-COUMARATE (CAS# 501-98-4); (M-H)-cis-p-Coumaric acidME209946637542-7.012164.0461
4-NITROPHENOL (CAS# 100-02-7); (M-H)-4-NitrophenolME209953980-7.091139.0265
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M-H)-N-AcetylleucineME21013575619-7.18173.1043
RIBOFLAVIN (CAS# 83-88-5); (M+HCOO)-RiboflavinME210183493570-7.658376.1394
RIBOFLAVIN (CAS# 83-88-5); (M-H)-RiboflavinME210184493570-7.667376.1386
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M-H)-N-AcetylphenylalanineME21013674839-7.732207.0889
3-(2-HYDROXYPHENYL)PROPANOATE (CAS# 495-78-3); (M-...3-(2-Hydroxyphenyl)propanoic acidME209933873-7.893166.0619
N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M-H)-N-Acetyl-D-tryptophanME210130439917-7.997246.0998
FERULATE (CAS# 1135-24-6); (M-H)-trans-Ferulic acidME210048445858-8.035194.0576
SALICYLATE (CAS# 69-72-7); (M-H)-Salicylic acidME210187338-8.267138.0315
SUBERIC ACID (CAS# 505-48-6); (M-H)-Suberic acidME21019510457-8.289174.0881
INDOLE-3-ACETATE (CAS# 87-51-4); (M-H)-Indoleacetic acidME210082802-8.425175.0619
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)-Gibberellin A3ME2100556466-8.537346.1412
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)-Gibberellin A3ME2100566466-8.537346.141
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)-Gibberellin A3ME2100576466-8.538346.1419
3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M-H)-3-Hydroxyphenylacetic acidME20993912122-8.76152.0469


Analysis: Reversed phase POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+H)+[-H...N-AcetylglucosamineME210528446101-0.522221.0915
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+H)+[-H2...N-AcetylgalactosamineME21054935717-0.522221.0915
HISTAMINE (CAS# 51-45-6); (M+H)+HistamineME210462774-0.551111.0798
D-ORNITHINE (CAS# 348-66-3); (M+H)+D-OrnithineME2103936262-0.556132.0898
L-ORNITHINE (CAS# 70-26-8); (M+H)+OrnithineME2104936262-0.556132.0898
LYSINE (CAS# 56-87-1); (M+H)+LysineME2105075962-0.556146.1054
SPERMIDINE (CAS# 124-20-9); (M+H)+SpermidineME2106361102-0.567145.1574
LYSINE (CAS# 56-87-1); (M+NA)+LysineME2105085962-0.57146.1045
PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (...-ME21060583228-0.578162.1014
ADENOSINE 5'-PHOSPHOSULFATE (CAS# 485-84-7); (M+NA...Adenosine phosphosulfateME21031510238-0.579427.023
BETAINE (CAS# 107-43-7); (M+NA)+BetaineME210339247-0.58117.0785
GALACTURONIC ACID (CAS# 91510-62-2); (2M+NA)+Galacturonic acidME21043284740-0.581194.0423
VALINE (CAS# 72-18-4); (M+NA)+ValineME2106806287-0.581117.0785
D-GALACTOSAMINE (CAS# 7535-00-4); (M+NA)+GalactosamineME2103853034366-0.613179.0792
D-GLUCOSAMINE (CAS# 3416-24-8); (M+NA)+GlucosamineME210387439213-0.613179.0792
D-MANNOSAMINE (CAS# 14307-02-9); (M+NA)+2-Amino-2-deoxy-D-mannoseME2103923034366-0.613179.0792
PROLINE (CAS# 147-85-3); (M+NA)+ProlineME210608145742-0.613115.0632
N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+NA)+3-MethylhistidineME21052764969-0.619169.0866
L-ARGININE (CAS# 74-79-3); (M+NA)+ArginineME2104896322-0.622174.1116
D-GALACTOSAMINE (CAS# 7535-00-4); (M+K)+GalactosamineME2103843034366-0.624179.0796
D-MANNOSAMINE (CAS# 14307-02-9); (M+K)+2-Amino-2-deoxy-D-mannoseME2103913034366-0.624179.0796
CARNOSINE (CAS# 305-84-0); (M+H)+CarnosineME210348439224-0.626226.1079
PIPECOLATE (CAS# 535-75-1); (M+NA)+Pipecolic acidME210604849-0.627129.0787
L-HISTIDINE (CAS# 71-00-1); (M+NA)+HistidineME2104926274-0.633155.0706
L-ARGININE (CAS# 74-79-3); (M+H)+ArginineME2104886322-0.636174.1106
BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (CAS# 584-85...AnserineME210336112072-0.638240.1206
GLUTAMINE (CAS# 56-85-9); (M+NA)+GlutamineME2104445961-0.638146.0684
N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+H)+3-MethylhistidineME21052664969-0.644169.0837
L-HISTIDINE (CAS# 71-00-1); (M+H)+HistidineME2104916274-0.647155.0692
HOMOSERINE (CAS# 672-15-1); (M+NA)+HomoserineME21046712647-0.65119.0572
GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O]Glutamic acidME21044333032-0.652147.0525
ASPARTATE (CAS# 56-84-8); (M+NA)+Aspartic acidME2103315960-0.654133.0388
5-AMINOLEVULINATE (CAS# 106-60-5); (M+NA)+5-Amino-levulinic acidME210296137-0.655131.0573
ETHANOLAMINE (CAS# 141-43-5); (M+NA)+EthanolamineME210426700-0.65661.0531
4-HYDROXY-L-PROLINE (CAS# 2584-71-6); (M+H)+cis-4-HydroxyprolineME210284440015-0.657131.0581
5-AMINOLEVULINATE (CAS# 106-60-5); (M+H)+5-Amino-levulinic acidME210295137-0.657131.0581
D-GALACTOSAMINE (CAS# 7535-00-4); (M+H)+GalactosamineME2103833034366-0.657179.0778
D-GLUCOSAMINE (CAS# 3416-24-8); (M+H)+GlucosamineME210386439213-0.657179.0778
D-MANNOSAMINE (CAS# 14307-02-9); (M+H)+GalactosamineME2103903034366-0.657179.0778
TRANS-4-HYDROXYPROLINE (CAS# 51-35-4); (M+H)+trans-4-HydroxyprolineME2106655810-0.657131.0581
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+NA)+Choline phosphateME2103581014-0.66183.0668
MYO-INOSITOL (CAS# 87-89-8); (M+NA)+Myo-inositolME210523892-0.66180.0633
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+...sn-Glycero-3-phosphocholineME210635439285-0.661257.1028
FRUCTOSE (CAS# 57-48-7); (M+NA)+FructoseME2104305984-0.662180.0629
GLUCOSE (CAS# 50-99-7); (M+NA)+GlucoseME2104415793-0.662180.0629
L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+[-H2O]AllothreonineME21048799289-0.663119.0574
ERYTHRITOL (CAS# 149-32-6); (M+NA)+ErythritolME210422222285-0.667122.0587
FLUCYTOSINE (CAS# 2022-85-7); (M+H)+FlucytosineME2104293366-0.667129.035
GLUTAMATE (CAS# 56-86-0); (M+H)+Glutamic acidME21044233032-0.67147.0537
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+H)+N-Methyl-D-aspartic acidME2105604376-0.67147.0537
CITRULLINE (CAS# 372-75-8); (M+H)+CitrullineME2103649750-0.674175.094
TAURINE (CAS# 107-35-7); (M+NA)+TaurineME2106441123-0.674125.0135
CITRULLINE (CAS# 372-75-8); (M+NA)+CitrullineME2103659750-0.675175.0954
CARNITINE (CAS# 541-15-1); (M+H)+CarnitineME21034710917-0.676161.1049
CHOLINE (CAS# 62-49-7); M+CholineME210356305-0.684104.1068
GLUCOSE (CAS# 50-99-7); (2M+NA)+GlucoseME2104395793-0.684180.0619
PIPECOLATE (CAS# 535-75-1); (M+H)+Pipecolic acidME210603849-0.686129.0791
CYSTATHIONINE (CAS# 56-88-2); (M+H)+[-H2O]CystathionineME210375439258-0.687222.0662
CREATININE (CAS# 60-27-5); (M+H)+CreatinineME210373588-0.689113.0582
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+AMPME2103146083-0.69347.0639
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+NA)+N-Methyl-D-aspartic acidME2105614376-0.69147.0518
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+N-AcetylserineME21053865249-0.691147.0537
CREATININE (CAS# 60-27-5); (M+NA)+CreatinineME210374588-0.696113.0592
GALACTITOL OR DULCITOL (CAS# 608-66-2); (M+NA)+GalactitolME21043111850-0.696182.0781
GLUCOSAMINE 6-PHOSPHATE (CAS# 3616-42-0); (M+H)+[-...Glucosamine 6-phosphateME210438439217-0.696259.0481
HOMOCYSTEINE (CAS# 454-29-5); (M+H)+HomocysteineME21046491552-0.696135.0362
MANNITOL (CAS# 69-65-8); (M+NA)+MannitolME2105126251-0.696182.0781
HISTAMINE (CAS# 51-45-6); (M+NA)+HistamineME210463774-0.697111.0794
IMIDAZOLE-4-ACETATE (CAS# 645-65-8); (M+H)+Imidazoleacetic acidME21047196215-0.699126.0423
CREATINE (CAS# 57-00-1); (M+H)+CreatineME210372586-0.702131.0692
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+NA)+N-AcetylserineME21054065249-0.702147.0518
BETA-ALANINE (CAS# 107-95-9); (M+H)+beta-AlanineME210335239-0.70389.0477
SARCOSINE (CAS# 107-97-1); (M+H)+SarcosineME2106281088-0.70389.0477
ALLANTOIN (CAS# 97-59-6); (M+NA)+AllantoinME210321439714-0.705158.0424
BETA-MALTOSE (CAS# 69-79-4); (M+NA)+MaltoseME210337439186-0.708342.1165
CELLOBIOSE (CAS# 528-50-7); (M+NA)+CellobioseME210349294-0.708342.1165
D-PSICOSE (CAS# 551-68-8); (2M+NA)+[-H2O]PsicoseME21039490008-0.708180.0638
GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O]GlucoseME2104405793-0.708180.0638
LACTOSE (CAS# 63-42-3); (M+NA)+LactoseME210495440995-0.708342.1165
MALTOSE (CAS# 69-79-4); (M+NA)+MaltoseME210511439186-0.708342.1165
MELIBIOSE (CAS# 585-99-9); (M+NA)+MelibioseME210515440658-0.708342.1156
PALATINOSE (CAS# 343336-76-5); (M+NA)+PalatinoseME210588439559-0.708342.1165
SUCROSE (CAS# 57-50-1); (M+NA)+SucroseME2106435988-0.708342.1165
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+NA)+N-Acetylneuraminic acidME210553439197-0.711309.1055
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+H)+N-Acetylneuraminic acidME210552439197-0.714309.1061
PROLINE (CAS# 147-85-3); (M+H)+ProlineME210607145742-0.714115.0629
D-GALACTOSAMINE (CAS# 7535-00-4); (2M+NA)+GalactosamineME2103823034366-0.716179.0805
TRIMETHYLAMINE (CAS# 75-50-3); (M+H)+TrimethylamineME2106671146-0.71659.0734
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+NA)+N-AcetylgalactosamineME21055035717-0.717221.0918
L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (...-ME21049016217579-0.719176.104
N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+NA)+N-Acetyl-mannosamineME21053053477792-0.719221.0918
ETHANOLAMINE (CAS# 141-43-5); (2M+NA)+[-H2O]EthanolamineME210425700-0.7261.0527
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+NA)+N-AcetylglucosamineME210529446101-0.72221.0918
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+NA)+2-Deoxy-glucoseME210255439268-0.721164.0684
RAFFINOSE (CAS# 512-69-6); (M+NA)+RaffinoseME210623439242-0.721504.1677
ARABINOSE (CAS# 147-81-9); (M+NA)+ArabinoseME21032766308-0.722150.052
CYTOSINE (CAS# 71-30-7); (M+NA)+CytosineME210380597-0.722111.0438
D-(-)-ARABINOSE (CAS# 10323-20-3); (M+NA)+ArabinoseME21038166308-0.722150.052
D-LYXOSE (CAS# 1114-34-7); (M+NA)+LyxoseME21038965550-0.722150.052
RIBOSE (CAS# 50-69-1); (M+NA)+RiboseME2106265779-0.722150.0521
STACHYOSE (CAS# 54261-98-2); (M+NA)+StachyoseME210639439531-0.722666.2212
GLUCOSAMINATE (CAS# 3646-68-2); (M+NA)+Glucosaminic acidME21043773563-0.726195.074
NORADRENALINE (CAS# 51-41-2); (M+H)+Xi-NorepinephrineME210570951-0.733169.074
BETAINE (CAS# 107-43-7); (M+H)+BetaineME210338247-0.738117.0789
CYTOSINE (CAS# 71-30-7); (M+H)+CytosineME210379597-0.738111.0434
5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+5-Aminopentanoic acidME210297138-0.741117.0789
NORADRENALINE (CAS# 51-41-2); (M+H)+[-H2O]Xi-NorepinephrineME210571951-0.775169.0731
2-METHYLPROPANAL OXIME (CAS# 151-00-8); (M+H)+[-H2...2-Methylpropanal oximeME2102609023-0.77787.0684
PINITOL (CAS# 10284-63-6); (M+NA)+PinitolME210602164619-0.781194.0789
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+NA)...Methyl beta-D-galactosideME21051894214-0.784194.0789
5-METHYLCYTOSINE (CAS# 554-01-8); (M+H)+5-MethylcytosineME21030065040-0.793125.0578
CYSTINE (CAS# 56-89-3); (M+H)+CystineME2103766857538-0.795240.0219
DEHYDROASCORBATE (CAS# 490-83-5); (M+H)+[-H2O]Dehydroascorbic acidME210398210328-0.85174.0149
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+Choline phosphateME2103571014-0.862183.0651
CYTIDINE (CAS# 65-46-3); (M+H)+CytidineME2103786175-0.891243.0863
NORVALINE (CAS# 6600-40-4); (M+H)+NorvalineME21057565098-0.894117.0793
VALINE (CAS# 72-18-4); (M+H)+ValineME2106796287-0.894117.0793
ASPARTATE (CAS# 56-84-8); (M+H)+Aspartic acidME2103305960-0.895133.0371
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O]N-AcetylserineME21053965249-0.897147.0539
4-GUANIDINOBUTANOATE (CAS# 463-00-3 ); (M+H)+4-Guanidinobutanoic acidME210281500-0.898145.0862
MALATE (CAS# 636-61-3); (M+NA)+Malic acidME210510222656-0.904134.0212
NORVALINE (CAS# 6600-40-4); M+[-CO2H]NorvalineME21057665098-0.904117.0799
THREONINE (CAS# 72-19-5); (M+H)+[-H2O]ThreonineME2106586288-0.909119.0578
ASPARAGINE (CAS# 70-47-3); (M+NA)+AsparagineME2103296267-0.911132.0534
CYTIDINE (CAS# 65-46-3); (2M+H)+CytidineME2103776175-0.914243.0876
ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M...Galactose 1-phosphateME210323123912-0.918260.0303
D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M+NA)+Glucose 6-phosphateME2103885958-0.92260.0303
MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M+NA)+Mannose 6-phosphateME210513439198-0.92260.0303
DEOXYCYTIDINE (CAS# 951-77-9); (2M+NA)+DeoxycytidineME21040213711-0.922227.0903
DEOXYCYTIDINE (CAS# 951-77-9); (M+NA)+DeoxycytidineME21040413711-0.931227.0916
HOMOCYSTINE (CAS# 462-10-2); (M+H)+HomocystineME21046510010-0.938268.0573
LANTHIONINE (CAS# 3183-08-2); (M+H)+LanthionineME210497102950-0.941208.052
DEOXYCYTIDINE (CAS# 951-77-9); (2M+H)+DeoxycytidineME21040113711-0.948227.0914
EDTA (CAS# 60-00-4); (M+NA)+Edetic acidME2104136049-0.948292.0931
ACETYLCARNITINE (CAS# 461-77-8); (M+H)+CAR 2:0ME21031018230-0.955203.1149
UROCANATE (CAS# 104-98-3); (M+H)+Urocanic acidME210677736715-0.968138.0437
SERINE (CAS# 56-45-1); (M+H)+SerineME210632617-0.969105.0422
N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+N(2)-AcetyllysineME21055792907-0.97188.115
1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8...1-Aminocyclopropanecarboxylic acidME2102365460234-0.983101.0473
DEOXYCYTIDINE (CAS# 951-77-9); (M+H)+DeoxycytidineME21040313711-0.983227.0911
ADENINE (CAS# 73-24-5); (M+H)+AdenineME210312190-0.988135.0544
O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M+H)+o-SuccinylhomoserineME210577439406-0.988219.075
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+NA)+N-Acetylaspartic acidME21054465065-1.007175.0475
GUANINE (CAS# 73-40-5); (M+H)+GuanineME210458764-1.01151.0487
METHIONINE (CAS# 63-68-3); (M+H)+MethionineME2105166137-1.016149.0515
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+H)+[-...N-Acetylaspartic acidME21054365065-1.017175.0469
3-AMINO-4-HYDROXYBENZOIC ACID (CAS# 1571-72-8); (M...3-Amino-4-hydroxybenzoic acidME21026565083-1.028153.0415
AHBA (CAS# 76045-71-1); (M+H)+3-Amino-5-hydroxybenzoic acidME210317127115-1.028153.0415
ALPHA-KETO-GLUTARATE (CAS# 328-50-7); (M+H)+[-H2O]2-Oxoglutaric acidME21032451-1.034146.0206
LIPOAMIDE (CAS# 940-69-2); (M+NA)+LipoamideME210505863-10.436205.0575
NICOTINAMIDE MONONUCLEOTIDE (CAS# 1094-61-7); (M+H...Nicotinamide ribotideME21056714180-1.045334.0574
SHIKIMATE (CAS# 138-59-0); (M+H)+[-H2O]Shikimic acidME2106348742-1.045174.0517
XANTHINE (CAS# 69-89-6); (M+H)+XanthineME2106811188-1.048152.0329
BIURET (CAS# 108-19-0); (M+NA)+BiuretME2103427913-1.049103.0385
CITRATE (CAS# 77-92-9); (M+NA)+Citric acidME210363311-1.049192.0262
PICOLINIC ACID (CAS# 98-98-6); (M+H)+Picolinic acidME2106011018-1.05123.0324
NICOTINATE (CAS# 59-67-6); (M+H)+Nicotinic acidME210568938-1.052123.0324
URATE (CAS# 69-93-2); (M+H)+Uric acidME2106741175-1.06168.0287
PYRIDOXINE (CAS# 65-23-6); (M+H)+PyridoxineME2106181054-1.069169.0752
AZELAIC ACID (CAS# 123-99-9); (M+H)+[-H2O]Azelaic acidME2103322266-10.776188.1032
AZELAIC ACID (CAS# 123-99-9); (M+NA)+Azelaic acidME2103332266-10.776188.1059
TRANS-ACONITATE (CAS# 4023-65-8); (M+NA)+trans-Aconitic acidME210666444212-1.08174.017
NICOTINAMIDE (CAS# 98-92-0); (M+H)+NiacinamideME210566936-1.128122.0474
5-OXOPROLINE (CAS# 4042-36-8); (M+H)+Pyroglutamic acidME2103017405-1.13129.0433
OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+Ophthalmic acidME2105857018721-1.141289.1276
CINNAMIC ACID (CAS# 140-10-3); (M+H)+[-H2O]trans-Cinnamic acidME210359444539-11.584148.0527
METHYL INDOLE-3-ACETATE (CAS# 1912-33-0); (M+NA)+Indole-3-methyl acetateME21051974706-11.704189.0807
5-OXOPROLINE (CAS# 4042-36-8); (M+NA)+Pyroglutamic acidME2103027405-1.173129.0425
N-ACETYLGLYCINE (CAS# 543-24-8); (M+NA)+N-AcetylglycineME2105511097-1.182117.0437
OCTANOYLCARNITINE (*) (CAS# 38263-56-8); (M+H)+CAR 8:0ME210578123701-11.829287.2079
DUMP (CAS# 964-26-1); (M+K)+dUMPME21041265063-1.186308.0424
ALDOSTERONE (CAS# 52-39-1); (M+NA)+AldosteroneME2103205839-12.402360.1968
PENICILLAMINE (CAS# 52-67-5); (2M+H)+[-H2]PenicillamineME2105945852-1.246149.0501
PHENYLEPHRINE (CAS# 59-42-7); (M+H)+PhenylephrineME2105986041-1.275167.0956
IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+H)...-ME21046910444113-12.88236.1026
ALDOSTERONE (CAS# 52-39-1); (M+H)+AldosteroneME2103195839-12.986360.1957
SEBACIC ACID (CAS# 111-20-6); (M+NA)+Sebacic acidME2106295192-13.016202.1224
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+NA)+Jasmonic acidME2104825281166-13.017210.1237
CORTISONE (CAS# 53-06-5); (M+H)+CortisoneME210371222786-13.053360.1972
IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+NA...-ME21047010444113-13.093236.1049
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+NA)...N-Acetylglutamic acidME210534185-1.31189.0649
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+N-Acetylglutamic acidME210533185-1.314189.0647
URIDINE (CAS# 58-96-8); (M+H)+UridineME2106756029-1.315244.0689
ALANINE (CAS# 56-41-7); (M+H)+AlanineME2103185950-1.31689.0478
URIDINE (CAS# 58-96-8); (M+NA)+UridineME2106766029-1.317244.0674
10-HYDROXYDECANOATE (CAS# 1679-53-4); (M+NA)+10-Hydroxydecanoic acidME2102446991989-13.174188.1395
SELENOMETHIONINE (CAS# 1464-42-2); (M+NA)+SelenomethionineME210631105024-1.319196.9949
NONANOATE (CAS# 112-05-0); (M+NA)+Pelargonic acidME2105698158-13.224158.1296
THYMIDINE 5'-MONOPHOSPHATE (CAS# 365-07-1); (M+H)+TMPME21066312803287-1.324322.0552
PURINE (CAS# 120-73-0); (M+H)+PurineME2106151044-1.332120.0438
10-HYDROXYDECANOATE (CAS# 1679-53-4); (M+H)+[-H2O]10-Hydroxydecanoic acidME2102436991989-13.548188.1411
TYROSINE (CAS# 60-18-4); (M+H)+TyrosineME2106726057-1.36181.0734
TYROSINE (CAS# 60-18-4); (M+NA)+TyrosineME2106736057-1.364181.0723
CORTISOL (CAS# 50-23-7); (M+NA)+CortisolME2103685754-13.693362.206
PYRIDOXAL (CAS# 66-72-8); (M+H)+PyridoxalME2106171050-1.371167.0567
PURINE (CAS# 120-73-0); (M+NA)+PurineME2106161044-1.393120.043
GLUTATHIONE (CAS# 27025-41-8); (M+H2)+2GlutathioneME210447124886-1.406612.1544
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+2H)+2Oxidized glutathioneME21058665359-1.406612.1544
CITRAMALATE (CAS# 2306-22-1); (M+NA)+Citramalic acidME210362441696-1.407148.0361
DECENOYLCARNITINE (*) (CAS# 98930-66-6); (M+H)+CAR 10:1ME21039757357170-14.078313.2228
3-HYDROXYKYNURENINE (CAS# 2147-61-7); (M+H)+HydroxykynurenineME21027011811-1.424224.0787
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+N-AcetylalanineME21054288064-1.432131.0574
2-HYDROXYBUTYRATE (CAS# ); (M+NA)+2-Hydroxybutyric acidME21025611266-1.462104.047
SELENOMETHIONINE (CAS# 1464-42-2); (M+H)+SelenomethionineME210630105024-1.493196.9956
DECANOYLCARNITINE (*) (CAS# 000-00-0); (M+H)+CAR 10:0ME21039611953821-15.446315.2386
11-DEOXYCORTISOL (CAS# 152-58-9); (M+H)+11-DeoxycortisolME210246440707-15.449346.2129
CORTICOSTERONE (CAS# 50-22-6); (M+H)+CorticosteroneME2103665753-15.449346.2132
11-DEOXYCORTISOL (CAS# 152-58-9); (M+NA)+11-DeoxycortisolME210247440707-15.45346.2148
CORTICOSTERONE (CAS# 50-22-6); (M+NA)+CorticosteroneME2103675753-15.45346.2148
ISOLEUCINE (CAS# 73-32-5); (M+NA)+IsoleucineME2104806306-1.554131.0937
LEUCINE (CAS# 328-39-2); (M+NA)+LeucineME2105006106-1.554131.0937
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+S-AdenosylhomocysteineME210627439155-1.561384.121
CORTISOL 21-ACETATE (CAS# 50-03-3); (M+NA)+Cortisol 21-acetateME2103705744-15.78404.223
NAPROXEN (CAS# 22204-53-1); (M+H)+NaproxenME210565156391-15.918230.0943
METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+Methyl jasmonateME2105205281929-15.983224.141
CORTISOL 21-ACETATE (CAS# 50-03-3); (M+H)+Cortisol 21-acetateME2103695744-15.986404.2162
ISOLEUCINE (CAS# 73-32-5); (M+H)+IsoleucineME2104796306-1.613131.0947
LEUCINE (CAS# 328-39-2); (M+H)+LeucineME2104996106-1.618131.0947
NORLEUCINE (CAS# 327-57-1); (M+H)+NorleucineME21057221236-1.618131.0947
THYROXINE (CAS# 51-48-9); (M+H)+ThyroxineME2106645819-16.272776.6902
ESTRADIOL-17BETA (CAS# 50-28-2); (M+NA)+beta-EstradiolME2104235757-16.286272.1772
ESTRONE (CAS# 53-16-7); (M+H)+EstroneME2104245870-16.399270.1602
MEVALONIC ACID (CAS# 674-26-0); (M+NA)+Mevalonic acidME210521439230-1.643148.0743
THROMBOXANE B2 (CAS# 54397-85-2); (M+NA)+TXB2ME2106605283137-16.621370.2343
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+[-H2O]N-AcetylalanineME21054188064-1.664131.0595
PROSTAGLANDIN E2 (CAS# 363-24-6); (M+H)+[-H2O]PGE2ME2106115280360-16.719352.2217
THROMBOXANE B2 (CAS# 54397-85-2); (M+H)+[-H2O]TXB2ME2106595283137-16.812370.2321
PROSTAGLANDIN E2 (CAS# 363-24-6); (M+H)+PGE2ME2106105280360-16.815352.2216
PROPIONYLCARNITINE (*) (CAS# 17298-37-2); (M+H)+CAR 3:0ME210609107738-1.685217.131
PROSTAGLANDIN E2 (CAS# 363-24-6); (M+NA)+PGE2ME2106125280360-16.863352.2252
DODECENOYLCARNITINE (*) II (CAS# 000-00-0); M+CAR 12:1ME21041153481671-16.99342.2622
DEOXYURIDINE (CAS# 951-78-0); (M+NA)+DeoxyuridineME21040513712-1.703228.0749
OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M+H...12-Hydroxy lauric acidME21058479034-17.105216.1744
11-DEOXYCORTICOSTERONE (CAS# 64-85-7); (M+H)+11-DeoxycorticosteroneME2102456166-17.236330.2173
3BETA-HYDROXYANDROST-5-EN-17-ONE (CAS# 53-43-0); (...DehydroepiandrosteroneME2102775881-17.355288.2067
2-METHOXYESTRADIOL (CAS# 362-07-2); (M+H)+[-H2O]2-Methoxyestradiol-17betaME21025766414-17.368302.1883
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+H)...3-Hydroxymethylglutaric acidME2102671662-1.738162.0514
ALLOSE (CAS# 2595-97-3); (M+H)+[-H2O]AlloseME210322439507-1.746180.0619
17ALPHA-HYDROXYPROGESTERONE (CAS# 68-96-2); (M+NA)...17alpha-HydroxyprogesteroneME2102506238-17.652330.2224
M-HYDROXYMANDELIC ACID (CAS# 17119-15-2); (M+NA)+[...3-Hydroxymandelic acidME21050986957-1.779168.0435
GLYCERALDEHYDE (CAS# 367-47-5); (2M+H)+[-H2O]GlyceraldehydeME21044879014-1.78990.0313
TETRADECADIENOYLCARNITINE (*) (CAS# 000-00-0); M+CAR 14:2ME21065453481681-17.975368.2784
2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+H)+DeoxyguanosineME210254187790-1.801267.0979
ADENOSINE (CAS# 58-61-7); (M+H)+AdenosineME21031360961-1.801267.0976
5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M+H)+5-Hydroxy-tryptophanME210299439280-1.803220.0862
LAUROYLCARNITINE (CAS# 25518-54-1); (M+H)+CAR 12:0ME210498168381-18.065343.2703
TAUROCHOLATE (CAS# 81-24-3); (M+NA)+Taurocholic acidME2106486675-18.177515.2922
TAUROCHOLATE (CAS# 81-24-3); (M+H)+[-H2O]Taurocholic acidME2106476675-18.178515.2897
4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+H)+4-Acetamidobutanoic acidME21027818189-1.824145.0726
4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+4-Acetamidobutanoic acidME21027918189-1.828145.0738
3-AMINOISOBUTANOATE (CAS# 144-90-1); (M+H)+[-H2O]3-Aminoisobutanoic acidME21026664956-1.831103.0634
N'-NITROSONORNICOTINE (CAS# 80508-23-2); (M+H)+N'-NitrosonornicotineME21052527919-1.843177.0915
SEROTONIN (CAS# 50-67-9); (M+H)+SerotoninME2106335202-1.861176.0946
(-)-COTININE (CAS# 486-56-6); (M+H)+CotinineME210235854019-1.862176.0946
PTERIN (CAS# 2236-60-4); (M+H)+PterinME21061473000-1.862163.0482
INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M+H)+IndoleacetaldehydeME210472800-1.864159.0686
GLYCOCHOLATE (CAS# 475-31-0); (2M+NA)+Glycocholic acidME21045210140-18.891465.3124
GLYCOCHOLATE (CAS# 475-31-0); (M+NA)+Glycocholic acidME21045510140-18.901465.309
GLYCOCHOLATE (CAS# 475-31-0); (M+H)+Glycocholic acidME21045310140-18.903465.3081
GLYCOCHOLATE (CAS# 475-31-0); (M+H)+[-H2O]Glycocholic acidME21045410140-18.903465.3068
DIETHYLSTILBESTROL (CAS# 56-53-1); (M+H)+DiethylstilbestrolME210410448537-18.98268.1456
TETRADECENOYLCARNITINE (*) (CAS# 000-00-0); M+CAR 14:1ME21065522833575-19.098370.2935
GLUTARYLCARNITINE (*) (CAS# 102636-82-8); (M+H)+CAR DC5:0ME21044653481622-1.914275.137
4-PYRIDOXATE (CAS# 82-82-6); (M+NA)+4-Pyridoxic acidME2102916723-1.923183.0537
4-PYRIDOXATE (CAS# 82-82-6); (M+H)+4-Pyridoxic acidME2102896723-1.926183.0522
N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+N-Methyl-glutamic acidME210563439377-1.93161.0703
DEOXYCORTICOSTERONE ACETATE (CAS# 56-47-3); (M+NA)...Deoxycorticosterone acetateME2104005952-19.38372.2314
PROGESTERONE (CAS# 57-83-0); (M+H)+ProgesteroneME2106065994-19.845314.2217
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+H)+24-epi-BrassinolideME210420115196-19.856480.3457
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+NA)+24-epi-BrassinolideME210421115196-19.858480.3464
MYRISTOYLCARNITINE (*) (CAS# 000-00-0); (M+H)+CAR 14:0ME2105243413344-20.023371.3025
TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+NA)+Taurochenodeoxycholic acidME210646387316-20.177499.2919
N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+H)+[-H2O...N-Methyl-glutamic acidME210562439377-2.021161.0685
CHOLATE (CAS# 81-25-4); (M+NA)+Cholic acidME210353221493-20.379408.288
CHOLATE (CAS# 81-25-4); (2M+H)+Cholic acidME210350221493-20.381408.2866
CHOLATE (CAS# 81-25-4); (2M+NA)+Cholic acidME210352221493-20.381408.2866
CHOLATE (CAS# 81-25-4); (2M+H)+[-H2O]Cholic acidME210351221493-20.382408.2914
3-METHOXYTYROSINE (CAS# 4214-13-5); (M+H)+3-MethoxytyrosineME2102719307-2.045211.0859
GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+NA)+Glycochenodeoxycholic acidME2104519548796-20.477449.313
TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+H)+[-H2...Taurochenodeoxycholic acidME210645387316-20.479499.293
6-HYDROXYDOPAMINE (CAS# 0); (2M+H)+[-H2O]6-HydroxydopamineME2103064624-2.049169.0738
GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+H)+[-H2...Glycochenodeoxycholic acidME2104509548796-20.555449.3097
5-VALEROLACTONE (CAS# 542-28-9); (M+H)+5-ValerolactoneME21030310953-2.056100.0515
PALMITOLEYLCARNITINE (*) (CAS# 000-00-0); M+CAR 16:1ME21058971464547-20.567398.3235
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+LTB4ME2105015280492-20.575336.2272
GLUTARATE (CAS# 110-94-1); (M+NA)+Glutaric acidME210445743-2.059132.0416
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+NA)+LTB4ME2105035280492-20.599336.2309
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+[-H2O]LTB4ME2105025280492-20.625336.2283
GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+H)+gamma-ButyrolactoneME2104337302-2.06686.036
GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+H)+Glycochenodeoxycholic acidME2104499548796-20.683449.3109
3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2...3beta-Hydroxy-5alpha-pregnan-20-oneME21027692787-20.772318.2574
SPHINGANINE (CAS# 764-22-7); (M+H)+SphinganineME210637644260-21.047301.2963
SPHINGANINE (CAS# 764-22-7); (M+NA)+SphinganineME210638644260-21.055301.296
LINOLEOYLCARNITINE (*) (CAS# 000-00-0); (M+H)+CAR 18:2ME2105046450015-21.104423.3338
HOMOGENTISATE (CAS# 451-13-8); (M+H)+Homogentisic acidME210466780-2.13168.0408
EICOSATRIENOYLCARNITINE (*) (CAS# 000-00-0); M+CAR 20:3ME21041687076458-21.379422.3234
PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+CAR 16:0ME21059011953816-21.379399.3334
TAUROLITHOCHOLATE (CAS# 516-90-5); (2M+H)+Taurolithocholic acidME210649439763-21.515483.301
TAUROLITHOCHOLATE (CAS# 516-90-5); (2M+NA)+Taurolithocholic acidME210650439763-21.52483.3046
OLEOYLCARNITINE (*) (CAS# 13962-05-5); (M+H)+CAR 18:1ME2105836441392-21.565425.3502
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+NA)+Taurolithocholic acidME210653439763-21.698483.3029
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+NA)+Deoxycholic acidME210399222528-21.726392.2902
URSODIOL (CAS# 128-13-2); (M+NA)+Ursodeoxycholic acidME21067831401-21.726392.2902
GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M+NA)+Glycolithocholic acidME210456115245-21.747433.3172
EICOSADIENOYLCARNITINE (*) (CAS# 000-00-0); (M+H)+CAR 20:2ME21041471464509-21.748451.3624
GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M+NA)+[-H2O]Glycolithocholic acidME210457115245-21.755433.3187
N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+[-H2...N-Methyl-glutamic acidME210564439377-2.179161.0703
STEAROYLCARNITINE (*) (CAS# 1976-27-8); (M+H)+CAR 18:0ME21064052922056-21.884427.364
4-PYRIDOXATE (CAS# 82-82-6); (M+H)+[-H2O]4-Pyridoxic acidME2102906723-2.189183.052
EICOSENOYLCARNITINE (*) (CAS# 000-00-0); (M+H)+CAR 20:1ME21041771464507-21.967453.3778
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+Taurolithocholic acidME210651439763-22.07483.304
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+[-H2O]Taurolithocholic acidME210652439763-22.13483.2978
EICOSANOYLCARNITINE (*) (CAS# 000-00-0); (M+H)+CAR 20:0ME21041553477833-22.177455.3935
RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)...MG 14:0ME21062279050-22.213302.2448
3-METHYLXANTHINE (CAS# 1076-22-8); (M+H)+3-MethylxanthineME21027570639-2.222166.0498
16:0 LYSO PC (CAS# 17364-16-8); (M+H)+LPC 16:0ME210248460602-22.239495.3333
KYNURENINE (CAS# 343-65-7); (M+NA)+KynurenineME210486161166-2.225208.0867
LITHOCHOLIC ACID (CAS# 434-13-9); (M+NA)+Lithocholic acidME2105069903-22.332376.2943
18:0 LYSO-PE (CAS# 69747-55-3); (M+NA)+LPE 18:0ME2102539547068-22.338481.3174
KYNURENINE (CAS# 343-65-7); (M+H)+KynurenineME210485161166-2.234208.0848
16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+LPC 16:0ME210249460602-22.366495.3336
OLEIC ACID (CAS# 112-80-1); (M+NA)+Oleic acidME210582445639-22.573282.2552
OLEAMIDE (CAS# 301-02-0); (M+NA)+OleamideME2105815283387-22.64281.2695
OLEAMIDE (CAS# 301-02-0); (M+H)+OleamideME2105805283387-22.651281.2714
18:0 LYSO-PE (CAS# 69747-55-3); (2M+NA)+LPE 18:0ME2102519547068-22.719481.3208
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+MG 18:1ME2102425283468-22.735356.2932
18:0 LYSO-PE (CAS# 69747-55-3); (M+H)+LPE 18:0ME2102529547068-22.775481.3215
ELAIDIC ACID (CAS# 112-79-8); (M+NA)+Elaidic acidME210419637517-22.804282.2579
DECANOATE (CAS# 334-48-5); (2M+NA)+Capric acidME2103952969-22.837172.1456
1-METHYLURIC ACID (CAS# 708-79-2); (M+H)+1-Methyluric acidME21023869726-2.287182.0425
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+NA)+alpha-Linolenic acidME2103255280934-22.877278.2221
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+NA)+gamma-Linolenic acidME2104345280933-22.877278.2221
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+[-H2O...MG 18:1ME2102415283468-22.886356.2894
20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+LPC 20:0ME21026224779473-22.939551.3964
CIS-VACCENIC ACID (CAS# 506-17-2); (M+H)+cis-Vaccenic acidME2103605282761-22.95282.2546
ELAIDIC ACID (CAS# 112-79-8); (M+H)+Elaidic acidME210418637517-22.95282.2546
PROTOPORPHYRIN (CAS# 553-12-8); (M+H)+ProtoporphyrinME2106134971-22.956562.2577
20:0 LYSO PC (CAS# 108341-80-6); (M+H)+LPC 20:0ME21026124779473-22.969551.3898
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 4...-ME21034546891735-22.975643.5039
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 4...-ME21034446891735-23.033643.5024
BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)...Bis(2-ethylhexyl)phthalateME2103418343-23.13390.2776
BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+H)+Bis(2-ethylhexyl)phthalateME2103408343-23.134390.2785
ARACHIDONYLCARNITINE (*) (CAS# 000-00-0); M+CAR 20:4ME210328101431140-23.214504.4083
XANTHOSINE (CAS# 146-80-5); (M+H)+XanthosineME21068264959-2.322284.0767
XANTHOSINE (CAS# 146-80-5); (M+NA)+XanthosineME21068364959-2.323284.0758
4-METHYLCATECHOL (CAS# 452-86-8); (M+H)+4-MethylcatecholME2102889958-2.347124.0537
LANOSTEROL (CAS# 79-63-0); (M+NA)+LanosterolME210496246983-23.85426.3829
CHOLESTEROL HYDROGEN SULFATE (CAS# 1256-86-6); M+[...Cholesterol sulfateME21035565076-23.851466.3105
DESMOSTEROL (CAS# 313-04-2); (M+H)+[-H2O]DesmosterolME210406439577-24.196384.3368
NORMETANEPHRINE (CAS# 97-31-4); (M+H)+NormetanephrineME210573688100-2.445183.0886
ALPHA-TOCOPHEROL (CAS# 59-02-9); (M+H)+alpha-TocopherolME21032614985-24.543430.3777
5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)...LathosterolME21030465728-24.643386.355
CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O]CholesterolME2103545997-24.643386.355
PHENYLALANINE (CAS# 63-91-2); (M+H)+PhenylalanineME2105966140-2.487165.0785
XYLOSE (CAS# 58-86-6); (2M+NA)+[-H2O]XyloseME210685135191-2.524150.0533
1-METHYLXANTHINE (CAS# 6136-37-4); (M+H)+1-MethylxanthineME21023980220-2.529166.0486
1-METHYLXANTHINE (CAS# 6136-37-4); (M+NA)+1-MethylxanthineME21024080220-2.53166.0479
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-...p-AcetamidophenylglucuronideME21058783944-2.558327.0948
2-METHYLMALEATE (CAS# 498-23-7); (M+H)+Citraconic acidME210259643798-2.604130.026
4-HYDROXY-3-METHOXYPHENYLGLYCOL (CAS# 67423-45-4);...VanylglycolME210283688030-2.605184.0739
ACETOACETATE (CAS# 541-50-4); (M+H)+Acetoacetic acidME21030996-2.612102.0315
THYMIDINE (CAS# 50-89-5); (M+H)+ThymidineME2106615789-2.614242.0911
TRYPTOPHANAMIDE (CAS# 20696-57-5); (M+NA)+TryptophanamideME210671439356-2.617203.1057
TRYPTOPHANAMIDE (CAS# 20696-57-5); (M+H)+TryptophanamideME210670439356-2.629203.1051
NORMETANEPHRINE (CAS# 97-31-4); (M+H)+[-H2O]NormetanephrineME210574688100-2.631183.0889
PHENYLALANINE (CAS# 63-91-2); (M+NA)+PhenylalanineME2105976140-2.644165.0804
3-METHYL-2-BUTENAL (CAS# 107-86-8); (M+NA)+3-Methyl-2-butenalME21027361020-2.70684.0571
QUINOLINE (CAS# 91-22-5); (M+H)+QuinolineME2106217047-2.739129.0569
24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+NA)+SM 18:1;O2/24:0ME21026344260127-27.67814.6855
THYMIDINE (CAS# 50-89-5); (M+NA)+ThymidineME2106625789-2.776242.0899
ISO-BUTYRYLCARNITINE (*) (CAS# 25576-40-3); (M+H)+CAR 3:0;2MeME210478168379-2.842231.1469
ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M+NA)...AcetaminophenME2103081983-2.905151.062
3-HYDROXYANTHRANILATE (CAS# 548-93-6); (M+H)+3-Hydroxyanthranilic acidME21026886-2.935153.0432
BUTYRYLCARNITINE (*) (CAS# 25576-40-3); (M+H)+CAR 4:0ME210343213144-2.966231.147
ETHYLMALONIC ACID (CAS# 601-75-2); (M+NA)+Ethylmalonic acidME21042711756-2.97132.0413
1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+1-MethyladenosineME21023727476-3.033281.1145
PANTOTHENATE (CAS# 79-83-4); (M+NA)+Pantothenic acidME2105926613-3.271219.1111
PANTOTHENATE (CAS# 79-83-4); (M+H)+Pantothenic acidME2105916613-3.272219.1103
THEOBROMINE (CAS# 83-67-0); (M+NA)+TheobromineME2106565429-3.409180.0639
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+NA)+2-Methylglutaric acidME21025812046-3.559146.0583
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+NA)+Methylglutaric acidME21027212284-3.559146.0583
ADIPIC ACID (CAS# 124-04-9 ); (M+NA)+Adipic acidME210316196-3.559146.0583
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M+NA)+Monomethyl glutaric acidME21052273917-3.559146.0578
ABRINE (CAS# 526-31-8); (M+H)+N(alpha)-Methyl-tryptophanME210307160511-3.563218.1037
TRYPTOPHAN (CAS# 73-22-3); (M+H)+TryptophanME2106686305-3.664204.0897
TRYPTOPHAN (CAS# 73-22-3); (M+NA)+TryptophanME2106696305-3.665204.0896
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M+H)+TryptophanME21049416217285-3.67206.0859
PHENYLHYDRAZINE (CAS# 100-63-0); (M+H)+PhenylhydrazineME2105997516-3.677108.0678
PHENYL ACETATE (CAS# 122-79-2); (M+H)+Phenyl acetateME210595999-3.808136.0536
4-HYDROXY-3-METHOXY-BENZENEMETHANOL (CAS# 498-00-0...4-Hydroxy-3-methoxybenzenemethanolME21028262348-3.81154.0644
ACETYLCHOLINE (CAS# 51-84-3); M+AcetylcholineME210311187-3.889146.1181
CIS-ZEATIN (CAS# 1637-39-4); (M+H)+cis-ZeatinME210361688597-3.936219.1124
ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+trans-ZeatinME210686449093-3.936219.1124
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+H)...Hydroxyphenyllactic acidME2102649378-3.996182.0562
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+N-AcetylmethionineME210537448580-4.073191.0622
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+[-H...N-AcetylmethionineME210536448580-4.074191.0606
THEOPHYLLINE (CAS# 58-55-9); (M+NA)+TheophyllineME2106572153-4.203180.0642
PARAXANTHINE (CAS# 611-59-6); (M+NA)+ParaxanthineME2105934687-4.239180.0642
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+N-AcetylmethionineME210535448580-4.259191.0624
5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+NA)+5-Hydroxyindoleacetic acidME2102981826-4.329191.0576
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+5'-MethylthioadenosineME210293439176-4.529297.0902
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+NA)+5'-MethylthioadenosineME210294439176-4.532297.0895
XANTHURENIC ACID (CAS# 59-00-7); (M+H)+Xanthurenic acidME2106845699-4.605205.0382
ISOVALERYLCARNITINE (*) (CAS# 31023-24-2); (M+H)+CAR 4:0;3MeME210481169235-4.639245.1625
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M+NA)...KetoleucineME21028770-4.675130.0629
4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M+H)+4-Hydroxyphenyl acetateME210286127-4.686152.0459
3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M+H)+[-H2O...3-HydroxybenzaldehydeME210269101-4.82122.0373
HIPPURATE (CAS# 495-69-2); (M+H)+Hippuric acidME210460464-4.82179.0591
HIPPURATE (CAS# 495-69-2); (M+NA)+Hippuric acidME210461464-4.82179.0586
PHTHALATE (CAS# 88-99-3); (M+NA)+Phthalic acidME2106001017-4.82166.026
KYNURENIC ACID (CAS# 492-27-3); (M+NA)+Kynurenic acidME2104843845-4.921189.0423
KYNURENIC ACID (CAS# 492-27-3); (M+H)+Kynurenic acidME2104833845-4.964189.0431
4-QUINOLINECARBOXYLIC ACID (CAS# 486-74-8); (M+H)+4-Quinolinecarboxylic acidME21029210243-4.996173.0476
4-HYDROXYBENZALDEHYDE (CAS# 123-08-0); (M+H)+4-HydroxybenzaldehydeME210285126-5.008122.038
BENZOATE (CAS# 65-85-0); (M+H)+Benzoic acidME210334243-5.008122.038
N-ACETYLSEROTONIN (CAS# 1210-83-9); (M+NA)+N-AcetylserotoninME210556903-5.026218.1074
N-ACETYLSEROTONIN (CAS# 1210-83-9); (M+H)+N-AcetylserotoninME210555903-5.031218.105
N-ACETYLSEROTONIN (CAS# 1210-83-9); (2M+H)+N-AcetylserotoninME210554903-5.242218.1046
DI-TERT-BUTYL DICARBONATE (CAS# 24424-99-5); (M+NA...Tert-butoxycarbonyl anhydrideME21040990495-5.52218.1166
CAFFEINE (CAS# 58-08-2); (M+NA)+CaffeineME2103462519-5.637194.0812
HOMOVANILLATE (CAS# 306-08-1); (M+H)+Homovanillic acidME2104681738-5.694182.0567
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+3-Methyladipic acidME21027412292-5.714160.0738
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+Pimelic acidME210305385-5.715160.0738
INDOLE-3-ACETAMIDE (CAS# 879-37-8); (M+H)+1H-Indole-3-acetamideME210473397-5.783174.0797
INDOLE-3-ACETAMIDE (CAS# 879-37-8); (M+NA)+1H-Indole-3-acetamideME210474397-5.813174.0803
4-COUMARATE (CAS# 501-98-4); (M+H)+[-H2O]cis-p-Coumaric acidME210280637542-7.024164.0481
HEXANOYLCARNITINE (*) (CAS# 66279-77-4); M+CAR 6:0ME2104593246939-7.127260.186
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+H)+N-AcetylleucineME21054575619-7.17173.1043
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+NA)+N-AcetylleucineME21054675619-7.183173.1057
METHYL ACETOACETATE (CAS# 105-45-3); (2M+H)+Methylacetoacetic acidME2105177757-7.509116.0483
RIBOFLAVIN (CAS# 83-88-5); (M+NA)+RiboflavinME210625493570-7.666376.1378
RIBOFLAVIN (CAS# 83-88-5); (M+H)+RiboflavinME210624493570-7.668376.1396
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+H)+N-AcetylphenylalanineME21054774839-7.737207.0909
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+NA)+N-AcetylphenylalanineME21054874839-7.737207.0898
QUINOLIN-2-OL (CAS# 59-31-4); (M+H)+2-HydroxyquinolineME2106196038-7.817145.0526
QUINOLIN-2-OL (CAS# 59-31-4); (M+NA)+2-HydroxyquinolineME2106206038-7.818145.0528
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+H)+N-CyclohexylformamideME21055813017-7.945127.0987
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+N-CyclohexylformamideME21055913017-7.945127.0997
N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+NA)+N-Acetyl-D-tryptophanME210532439917-8.001246.1016
N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+H)+N-Acetyl-D-tryptophanME210531439917-8.002246.1005
DETHIOBIOTIN (CAS# 533-48-2); (2M+H)+DethiobiotinME210407445027-8.021214.1296
FERULATE (CAS# 1135-24-6); (M+H)+[-H2O]trans-Ferulic acidME210428445858-8.056194.0572
SUBERIC ACID (CAS# 505-48-6); (M+NA)+Suberic acidME21064210457-8.289174.0905
SUBERIC ACID (CAS# 505-48-6); (M+H)+[-H2O]Suberic acidME21064110457-8.3174.0877
DETHIOBIOTIN (CAS# 533-48-2); (M+NA)+DethiobiotinME210408445027-8.346214.1315
INDOLE-3-ACETATE (CAS# 87-51-4); (M+H)+Indoleacetic acidME210475802-8.449175.0634
INDOLE-3-ACETATE (CAS# 87-51-4); (M+NA)+Indoleacetic acidME210476802-8.449175.0646
INDOLE-3-ETHANOL (CAS# 526-55-6); (M+H)+TryptophanolME21047710685-8.495161.0844
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+NA)+Gibberellin A3ME2104366466-8.541346.1431
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M+NA)+Gibberellin A3ME2104356466-8.542346.1383
MELATONIN (CAS# 73-31-4); (M+NA)+MelatoninME210514896-8.625232.1221
OCTENOYLCARNITINE (*) (CAS# 000-00-0); M+CAR 8:1ME21057971464472-9.565286.2011


Analysis: C18 NEGATIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
lysoPE 20:4; [M-H]-@1.39LPE 20:4ME210703----
PC 37:4; [M-Ac-H]-@6.61PC 37:4ME210687----
PC 38:5; [M-Ac-H]-@6.42PC 38:5ME210688----
PC 40:5; [M-Ac-H]-@7.05PC 40:5ME210689----
PE 34:3; [M-H]-@6.08PE 34:3ME210690----
PE 35:2; [M-H]-@6.74PE 35:2ME210691----
PE 36:2; [M-H]-@7.02PE 36:2ME210692----
PE 36:3; [M-H]-@6.55PE 36:3ME210693----
PE 36:5; [M-H]-@6.07PE 36:5ME210694----
PE 38:4; [M-H]-@7.00PE 38:4ME210695----
PE 40:5; [M-H]-@7.13PE 40:5ME210696----
PG 36:0; [M-H]-@6.90PG 36:0ME210697----
PI 34:2; [M-H]-@5.29PI 34:2ME210698----
PI 36:2; [M-H]-@5.92PI 36:2ME210699----
PI 38:3; [M-H]-@6.12PI 38:3ME210700----
PI 38:4; [M-H]-@5.90PI 38:4ME210701----
PI 38:5; [M-H]-@5.40PI 38:5ME210702----


Analysis: C18 POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
DG 30:0; [M+NH4]+@7.43DG 30:0ME210704----
DG 32:0; [M+NH4]+@7.96DG 32:0ME210705----
DG 32:1; [M+NH4]+@7.51DG 32:1ME210706----
DG 32:2; [M+NH4]+@7.11DG 32:2ME210707----
DG 34:0; [M+NH4]+@8.45DG 34:0ME210708----
DG 34:2; [M+NH4]+@7.62DG 34:2ME210709----
DG 34:3; [M+NH4]+@7.24DG 34:3ME210710----
DG 35:2; [M+NH4]+@7.91DG 35:2ME210711----
DG 36:0; [M+NH4]+@8.91DG 36:0ME210712----
DG 36:1; [M+NH4]+@8.52DG 36:1ME210713----
DG 36:2; [M+NH4]+@8.13DG 36:2ME210714----
DG 36:3; [M+NH4]+@7.71DG 36:3ME210715----
DG 36:4; [M+NH4]+@7.44DG 36:4ME210716----
DG 38:3; [M+NH4]+@8.21DG 38:3ME210717----
DG 38:4; [M+NH4]+@8.11DG 38:4ME210718----
DG 38:5; [M+NH4]+@7.68DG 38:5ME210719----
DG 38:6; [M+NH4]+@7.35DG 38:6ME210720----
DG 40:7; [M+NH4]+@7.61DG 40:7ME210721----
lysoPC 14:0; [M+H]+@1.04LPC 14:0ME210867----
lysoPC 15:0; [M+H]+@1.26LPC 15:0ME21086824779458---
lysoPC 16:0; [M+H]+@1.64LPC 16:0ME210869----
lysoPC 16:1; [M+H]+@1.20LPC 16:1ME210870----
lysoPC 17:1; [M+H]+@1.47LPC 17:1ME210871----
lysoPC 18:0; [M+H]+@2.33LPC 18:0ME210872----
lysoPC 18:1; [M+H]+@1.76LPC 18:1ME210873----
lysoPC 18:2; [M+H]+@1.38LPC 18:2ME210874----
lysoPC 18:3; [M+H]+@1.11LPC 18:3ME210875----
lysoPC 19:0; [M+H]+@2.72LPC 19:0ME21087624779472---
lysoPC 20:0; [M+H]+@3.24LPC 20:0ME21087724779473---
lysoPC 20:1; [M+H]+@2.48LPC 20:1ME210878----
lysoPC 20:2; [M+H]+@1.92LPC 20:2ME21087952924053---
lysoPC 20:3; [M+H]+@1.57LPC 20:3ME210880----
lysoPC 20:4; [M+H]+@1.33LPC 20:4ME210881----
lysoPC 20:5; [M+H]+@1.01LPC 20:5ME21088211757087---
lysoPC 22:1; [M+H]+@3.35LPC 22:1ME210883----
lysoPC 22:4; [M+H]+@1.84LPC 22:4ME21088452924039---
lysoPC 22:5; [M+H]+@1.46LPC 22:5ME210885----
lysoPC 22:6; [M+H]+@1.27LPC 22:6ME21088610415542---
lysoPC 24:0; [M+H]+@5.11LPC 24:0ME21088724779481---
lysoPE 16:0; [M+H]+@1.71LPE 16:0ME210888----
lysoPE 18:1; [M+H]+@1.84LPE 18:1ME210889----
MG 17:0; [M+Li]+@3.17MG 17:0ME210722107036---
MG 18:0; [M+Li]+@3.71MG 18:0ME21072324699---
PC 19:2; [M+H]+@2.04PC 19:2ME210724----
PC 30:0; [M+H]+@6.00PC 30:0ME210725----
PC 31:0; [M+H]+@6.27PC 31:0ME210726----
PC 32:3; [M+H]+@5.16PC 32:3ME210727----
PC 33:3; [M+H]+@5.66PC 33:3ME210728----
PC 34:5; [M+H]+@5.42PC 34:5ME210729----
PC 35:2; [M+H]+@6.61PC 35:2ME210730----
PC 35:4; [M+H]+@5.85PC 35:4ME210731----
PC 36:0; [M+H]+@3.83PC 36:0ME210732----
PC 36:1; [M+H]+@7.36PC 36:1ME210733----
PC 37:1; [M+H]+@7.62PC 37:1ME210734----
PC 37:2; [M+H]+@4.51PC 37:2ME210735----
PC 37:7; [M+Na]+@4.39PC 37:7ME210736----
PC 38:1; [M+H]+@7.88PC 38:1ME210737----
PC 38:4; [M+H]+@5.10PC 38:4ME210738----
PC 38:8; [M+H]+@5.55PC 38:8ME210739----
PC 39:4; [M+H]+@6.53PC 39:4ME210740----
PC 39:5; [M+H]+@6.14PC 39:5ME210741----
PC 40:10; [M+H]+@3.33PC 40:10ME210742----
PC 40:6; [M+H]+@6.85PC 40:6ME210743----
PC 40:8; [M+H]+@5.56PC 40:8ME210744----
PC 40:9; [M+H]+@6.18PC 40:9ME210745----
PC 42:11; [M+H]+@5.30PC 42:11ME210746----
PC 42:2; [M+H]+@8.60PC 42:2ME210747----
PC 42:5; [M+H]+@7.52PC 42:5ME210748----
PC 42:7; [M+H]+@6.88PC 42:7ME210749----
PC 44:4; [M+H]+@8.59PC 44:4ME210750----
SM 31:1; [M]+@4.75SM 31:1;O2ME210751----
SM 32:1; [M]+@5.13SM 32:1;O2ME21075211433862---
SM 32:2; [M]+@4.56SM 32:2;O2ME210753----
SM 33:1; [M]+@5.49SM 33:1;O2ME21075452931139---
SM 34:1; [M]+@5.84SM 34:1;O2ME210755----
SM 34:2; [M]+@5.33SM 34:2;O2ME210756----
SM 35:1; [M+Na]+@6.21SM 35:1;O2ME210757----
SM 35:2; [M]+@5.70SM 35:2;O2ME210758----
SM 36:0; [M]+@6.77SM 36:0;O2ME21075952931167---
SM 36:1; [M]+@6.51SM 36:1;O2ME21076044260139---
SM 36:2; [M]+@6.04SM 36:2;O2ME210761----
SM 37:1; [M]+@6.86SM 37:1;O2ME210762----
SM 37:2; [M]+@6.40SM 37:2;O2ME210763----
SM 38:1; [M]+@7.18SM 38:1;O2ME210764----
SM 38:2; [M]+@6.64SM 38:2;O2ME210765----
SM 39:1; [M]+@7.48SM 39:1;O2ME210766----
SM 39:2; [M]+@7.03SM 39:2;O2ME210767----
SM 40:1; [M]+@7.74SM 40:1;O2ME210768----
SM 40:2; [M]+@7.26SM 40:2;O2ME210769----
SM 40:4; [M]+@6.31SM 40:4;O2ME210770----
SM 41:1; [M]+@8.00SM 41:1;O2ME210771----
SM 41:2; [M]+@7.59SM 41:2;O2ME210772----
SM 41:4; [M]+@6.74SM 41:4;O2ME210773----
SM 42:1; [M]+@8.26SM 42:1;O2ME21077444260133---
SM 42:2; [M]+@7.75SM 42:2;O2ME210775----
SM 42:4; [M]+@6.90SM 42:4;O2ME210776----
SM 42:5; [M]+@6.60SM 42:5;O2ME210777----
SM 43:1; [M]+@8.45SM 43:1;O2ME210778----
SM 43:2; [M]+@8.02SM 43:2;O2ME210779----
SM 44:1; [M]+@8.80SM 44:1;O2ME210780----
SM 44:2; [M]+@8.29SM 44:2;O2ME210781----
TG 40:0; [M+NH4]+@9.54TG 40:0ME210782----
TG 40:1; [M+NH4]+@9.25TG 40:1ME210783----
TG 42:0; [M+NH4]+@9.81TG 42:0ME210784----
TG 42:1; [M+NH4]+@9.59TG 42:1ME210785----
TG 42:2; [M+NH4]+@9.27TG 42:2ME210786----
TG 44:1; [M+NH4]+@9.87TG 44:1ME210787----
TG 44:2; [M+NH4]+@9.62TG 44:2ME210788----
TG 46:0; [M+NH4]+@10.38TG 46:0ME210789----
TG 46:1; [M+NH4]+@10.14TG 46:1ME210790----
TG 46:2; [M+NH4]+@9.92TG 46:2ME210791----
TG 46:3; [M+NH4]+@9.69TG 46:3ME210792----
TG 48:0; [M+NH4]+@10.60TG 48:0ME210793----
TG 48:1; [M+Na]+@10.39TG 48:1ME210794----
TG 48:2; [M+NH4]+@10.15TG 48:2ME210795----
TG 48:3; [M+NH4]+@9.93TG 48:3ME210796----
TG 49:1; [M+NH4]+@10.52TG 49:1ME210797----
TG 49:2; [M+NH4]+@10.31TG 49:2ME210798----
TG 49:3; [M+NH4]+@10.09TG 49:3ME210799----
TG 49:4; [M+NH4]+@9.88TG 49:4ME210800----
TG 50:1; [M+Na]+@9.35TG 50:1ME210801----
TG 50:2; [M+Na]+@9.12TG 50:2ME210802----
TG 50:3; [M+Na]+@8.89TG 50:3ME210803----
TG 50:4; [M+NH4]+@9.04TG 50:4ME210804----
TG 50:5; [M+NH4]+@9.80TG 50:5ME210805----
TG 51:1; [M+NH4]+@10.77TG 51:1ME210806----
TG 51:2; [M+NH4]+@10.57TG 51:2ME210807----
TG 51:3; [M+NH4]+@10.36TG 51:3ME210808----
TG 51:4; [M+NH4]+@10.16TG 51:4ME210809----
TG 51:5; [M+NH4]+@9.96TG 51:5ME210810----
TG 52:0; [M+Na]+@11.11TG 52:0ME210811----
TG 52:1; [M+Na]+@9.64TG 52:1ME210812----
TG 52:2; [M+Na]+@9.40TG 52:2ME210813----
TG 52:3; [M+Na]+@9.19TG 52:3ME210814----
TG 52:4; [M+NH4]+@10.24TG 52:4ME210815----
TG 52:5; [M+Na]+@10.06TG 52:5ME210816----
TG 52:6; [M+Na]+@9.88TG 52:6ME210817----
TG 52:7; [M+NH4]+@9.74TG 52:7ME210818----
TG 53:2; [M+NH4]+@10.79TG 53:2ME210819----
TG 53:3; [M+NH4]+@10.59TG 53:3ME210820----
TG 53:4; [M+NH4]+@10.40TG 53:4ME210821----
TG 53:5; [M+NH4]+@10.21TG 53:5ME210822----
TG 53:6; [M+NH4]+@10.05TG 53:6ME210823----
TG 54:1; [M+NH4]+@11.07TG 54:1ME210824----
TG 54:2; [M+NH4]+@10.90TG 54:2ME210825----
TG 54:3; [M+NH4]+@10.71TG 54:3ME210826----
TG 54:4; [M+NH4]+@10.50TG 54:4ME210827----
TG 54:5; [M+NH4]+@10.29TG 54:5ME210828----
TG 54:6; [M+NH4]+@10.15TG 54:6ME210829----
TG 54:7; [M+Na]+@9.96TG 54:7ME210830----
TG 54:8; [M+NH4]+@9.78TG 54:8ME210831----
TG 55:2; [M+NH4]+@11.03TG 55:2ME210832----
TG 55:3; [M+NH4]+@10.83TG 55:3ME210833----
TG 55:4; [M+NH4]+@10.61TG 55:4ME210834----
TG 55:6; [M+NH4]+@10.36TG 55:6ME210835----
TG 55:7; [M+NH4]+@10.17TG 55:7ME210836----
TG 56:1; [M+NH4]+@11.35TG 56:1ME210837----
TG 56:2; [M+NH4]+@11.13TG 56:2ME210838----
TG 56:3; [M+NH4]+@10.92TG 56:3ME210839----
TG 56:4; [M+NH4]+@10.76TG 56:4ME210840----
TG 56:5; [M+NH4]+@10.60TG 56:5ME210841----
TG 56:6; [M+NH4]+@10.44TG 56:6ME210842----
TG 56:7; [M+NH4]+@10.26TG 56:7ME210843----
TG 56:8; [M+Na]+@10.09TG 56:8ME210844----
TG 56:9; [M+NH4]+@9.88TG 56:9ME210845----
TG 57:2; [M+NH4]+@11.26TG 57:2ME210846----
TG 57:4; [M+NH4]+@10.86TG 57:4ME210847----
TG 58:10; [M+NH4]+@9.98TG 58:10ME210849----
TG 58:11; [M+NH4]+@9.83TG 58:11ME210850----
TG 58:1; [M+NH4]+@11.60TG 58:1ME210848----
TG 58:2; [M+NH4]+@11.36TG 58:2ME210851----
TG 58:3; [M+NH4]+@11.16TG 58:3ME210852----
TG 58:4; [M+NH4]+@10.96TG 58:4ME210853----
TG 58:6; [M+NH4]+@10.65TG 58:6ME210854----
TG 58:7; [M+NH4]+@10.49TG 58:7ME210855----
TG 58:8; [M+NH4]+@10.36TG 58:8ME210856----
TG 58:9; [M+NH4]+@10.21TG 58:9ME210857----
TG 60:10; [M+NH4]+@10.26TG 60:10ME210859----
TG 60:11; [M+NH4]+@10.08TG 60:11ME210860----
TG 60:12; [M+NH4]+@9.94TG 60:12ME210861----
TG 60:13; [M+NH4]+@9.75TG 60:13ME210862----
TG 60:1; [M+NH4]+@11.92TG 60:1ME210858----
TG 60:2; [M+NH4]+@11.62TG 60:2ME210863----
TG 60:3; [M+NH4]+@11.38TG 60:3ME210864----
TG 60:4; [M+NH4]+@11.21TG 60:4ME210865----
TG 60:9; [M+NH4]+@10.41TG 60:9ME210866----


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