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Analysis: Reversed phase NEGATIVE ION MODE (View original submitter results)

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
5-VALEROLACTONE (CAS# 542-28-9); (M+HCOO)-5-ValerolactoneME19705410953-1.929100.0533
ACETOACETATE (CAS# 541-50-4); (M-H)-Acetoacetic acidME19705696-2.551102.0324
PENTANOATE (CAS# 109-52-4); (M+HCOO)-Valeric acidME1972387991-2.191102.0673
2-HYDROXYBUTYRATE (CAS# ); (M-H)-2-Hydroxybutyric acidME19702311266-1.752104.0479
ALPHA-HYDROXYISOBUTYRIC ACID (CAS# 594-61-6); (M-H...2-Hydroxyisobutyric acidME197065440873-1.752104.0479
SERINE (CAS# 56-45-1); (M-H)-SerineME197261617-0.647105.0427
GLYCERATE (CAS# 473-81-4); (M-H)-Glyceric acidME197150439194-0.712106.0262
CATECHOL (CAS# 120-80-9); (M-H)-PyrocatecholME197084289-2.489110.0372
FUMARATE (CAS# 110-17-8); (M-H)-Fumaric acidME197134444972-1.269116.0117
MALEIC ACID (CAS# 110-16-7); (M-H)-Maleic acidME197198444266-1.089116.0117
HEXANOATE (CAS# 142-62-1); (M-H)-Caproic acidME1971608892-5.739116.0837
N-ACETYLGLYCINE (CAS# 543-24-8); (M-H)-N-AcetylglycineME1972191097-0.942117.0425
5-AMINOPENTANOATE (CAS# 660-88-8); (M-H)-5-Aminopentanoic acidME197049138-0.968117.0782
VALINE (CAS# 72-18-4); (M-H)-ValineME1972996287-0.968117.0782
METHYLMALONATE (CAS# 516-05-2); (M-H)-Methylmalonic acidME197204487-1.341118.0269
SUCCINATE (CAS# 110-15-6); (M-H)-Succinic acidME1972681110-1.334118.0269
2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (...2-Hydroxy-3-methylbutyric acidME197021853180-3.526118.0633
THREONINE (CAS# 72-19-5); (M+HCOO)-[-H2O]ThreonineME1972726288-0.712119.0572
PURINE (CAS# 120-73-0); (M-H)-PurineME1972501044-1.51120.0424
BENZOATE (CAS# 65-85-0); (M-H)-Benzoic acidME197074243-8.385122.0365
PICOLINIC ACID (CAS# 98-98-6); (M-H)-Picolinic acidME1972441018-0.968123.0316
NICOTINATE (CAS# 59-67-6); (M-H)-Nicotinic acidME197224938-0.949123.0317
TAURINE (CAS# 107-35-7); (M-H)-TaurineME1972701123-0.651125.0147
5-OXOPROLINE (CAS# 4042-36-8); (M-H)-Pyroglutamic acidME1970537405-1.209129.0423
2-METHYLMALEATE (CAS# 498-23-7); (M-H)-Citraconic acidME197025643798-2.385130.0269
ITACONATE (CAS# 97-65-4); (M-H)-Itaconic acidME197174811-1.689130.0272
4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)-KetoleucineME19704170-4.719130.0631
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)-KetoleucineME19704270-4.719130.0631
(S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-...3-Methyl-2-oxovaleric acidME19700747-4.314130.0634
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)-N-AcetylalanineME19721488064-1.522131.0578
LEUCINE (CAS# 328-39-2); (M-H)-LeucineME1971896106-1.619131.0936
NORLEUCINE (CAS# 327-57-1); (M-H)-NorleucineME19722621236-1.619131.0936
ISOLEUCINE (CAS# 73-32-5); (M-H)-IsoleucineME1971736306-1.616131.0937
ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)-Ethylmalonic acidME19713011756-2.552132.0418
GLUTARATE (CAS# 110-94-1); (M-H)-Glutaric acidME197147743-2.07132.0423
3-UREIDOPROPIONIC ACID (CAS# 462-88-4); (M-H)-Ureidopropionic acidME197036111-0.911132.0527
ASPARAGINE (CAS# 70-47-3); (M-H)-AsparagineME1970706267-0.911132.0527
D-ORNITHINE (CAS# 348-66-3); (M-H)-D-OrnithineME1971076262-0.629132.0887
MALATE (CAS# 97-67-6); (M-H)-Malic acidME197197222656-0.76134.0206
MALATE (CAS# 97-67-6); (M-H)+[-H2O]Malic acidME197196222656-0.726134.0214
HYPOXANTHINE (CAS# 68-94-0); (M-H)-HypoxanthineME197164790-1.24136.0374
PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)-Phenyl acetateME197239999-3.841136.0523
PHENYL ACETATE (CAS# 122-79-2); (M-H)-Phenyl acetateME197240999-3.889136.0525
4-HYDROXYBENZOATE (CAS# 99-96-7); (M-H)-4-Hydroxybenzoic acidME197040135-4.12138.0307
SALICYLATE (CAS# 69-72-7); (M-H)-Salicylic acidME197258338-8.272138.0318
L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)-2-Aminobenzoic acidME197185227-5.4138.0448
4-NITROPHENOL (CAS# 100-02-7); (M-H)-4-NitrophenolME197044980-7.088139.0268
L-HISTIDINOL (CAS# 4836-52-6); (M-H)-L-HistidinolME197182165271-0.712141.089
CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+H...Cycloheptanecarboxylic acidME19710115091-10.802142.0995
CAPRYLIC ACID (CAS# 124-07-2); (M-H)-Caprylic acidME197083379-10.152144.115
ALPHA-KETO-GLUTARATE (CAS# 328-50-7); (M-H)-2-Oxoglutaric acidME19706651-0.926146.0216
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)-2-Methylglutaric acidME19702412046-3.601146.0583
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)-Methylglutaric acidME19703212284-3.591146.0583
ADIPIC ACID (CAS# 124-04-9 ); (M-H)-Adipic acidME197061196-3.591146.0583
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)-Monomethyl glutaric acidME19720673917-3.591146.0583
GLUTAMINE (CAS# 56-85-9); (M-H)-GlutamineME1971465961-0.649146.0692
LYSINE (CAS# 56-87-1); (M-H)-LysineME1971945962-0.59146.1052
GLUTAMATE (CAS# 56-86-0); (M-H)-Glutamic acidME19714533032-0.712147.0521
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M-H)-N-Methyl-D-aspartic acidME1972214376-0.712147.0521
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M-H)-N-AcetylserineME19721365249-0.712147.0526
CITRAMALATE (CAS# 2306-22-1); (M-H)-Citramalic acidME197094441696-1.421148.0361
CINNAMIC ACID (CAS# 140-10-3); (M-H)-trans-Cinnamic acidME197089444539-11.599148.0525
MEVALONIC ACID (CAS# 674-26-0); (M-H)-Mevalonic acidME197205439230-1.611148.0726
2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-...2-Hydroxy-4-(methylthio)butanoic acidME19702211427-3.382150.035
D-LYXOSE (CAS# 1114-34-7); (M-H)-LyxoseME19710665550-0.664150.0514
D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)-ArabinoseME19710366308-0.758150.0515
D-LYXOSE (CAS# 1114-34-7); (M+CL)-LyxoseME19710465550-0.706150.0515
D-LYXOSE (CAS# 1114-34-7); (M+HCOO)-LyxoseME19710565550-0.736150.0515
XYLOSE (CAS# 58-86-6); (M+HCOO)-XyloseME197302135191-0.789150.0515
RIBOSE (CAS# 50-69-1); (M+CL)-RiboseME1972555779-0.716150.0525
GUANINE (CAS# 73-40-5); (M-H)-GuanineME197155764-0.713151.0502
XANTHINE (CAS# 69-89-6); (M-H)-XanthineME1973001188-1.315152.0336
MANDELIC ACID (CAS# 611-71-2); (M-H)-Mandelic acidME19720011914-5.921152.0465
3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M-H)-3-Hydroxyphenylacetic acidME19703112122-8.475152.0472
3-SULFINO-L-ALANINE (CAS# 1115-65-7); (M-H)-3-Sulfino-alanineME197035109-0.681153.0082
L-HISTIDINE (CAS# 71-00-1); (M-H)-HistidineME1971816274-0.647155.0696
OROTATE (CAS# 65-86-1); (M-H)-Orotic acidME197231967-0.859156.0157
URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M-H)-Uracil-5-carboxylic acidME1972916971263-0.863156.0166
(S)-DIHYDROOROTATE (CAS# 5988-19-2); (M-H)-4,5-Dihydroorotic acidME1970081149667-0.918158.0331
NONANOATE (CAS# 112-05-0); (M-H)-Pelargonic acidME1972258158-18.43158.1305
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)-3-Methyladipic acidME19703312292-5.737160.0737
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)-Pimelic acidME197055385-5.737160.0737
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)...3-Hydroxymethylglutaric acidME1970301662-1.641162.0521
PTERIN (CAS# 2236-60-4); (M-H)-PterinME19724973000-1.74163.051
4-COUMARATE (CAS# 501-98-4); (M-H)-cis-p-Coumaric acidME197038637542-7.004164.0473
PHENYLPYRUVATE (CAS# 156-06-9); (M-H)-Phenylpyruvic acidME197242997-5.337164.0482
L-RHAMNOSE (CAS# 10030-85-0); (M-H)-RhamnoseME19718325310-0.928164.067
PHENYLALANINE (CAS# 63-91-2); (M-H)-PhenylalanineME1972416140-2.543165.0789
4-NITROBENZOIC ACID (CAS# 62-23-7); (M-H)-4-Nitrobenzoic acidME197043101532566-8.403167.0219
URATE (CAS# 69-93-2); (M-H)-Uric acidME1972921175-1.047168.0279
GLYCEROL 2-PHOSPHATE (CAS# ); (M-H)-sn-Glycero-2-phosphateME1971512526-0.905172.0138
DECANOATE (CAS# 334-48-5); (M-H)-Capric acidME1971102969-19.895172.146
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M-H)-N-AcetylleucineME19721675619-7.221173.105
DEHYDROASCORBATE (CAS# 490-83-5); (M+CL)-Dehydroascorbic acidME197111210328-0.659174.0147
DEHYDROASCORBATE (CAS# 490-83-5); (M-H)-Dehydroascorbic acidME197112210328-0.853174.0161
TRANS-ACONITATE (CAS# 4023-65-8); (M-H)-trans-Aconitic acidME197279444212-1.065174.0164
SHIKIMATE (CAS# 138-59-0); (M-H)-Shikimic acidME1972628742-0.835174.0529
SUBERIC ACID (CAS# 505-48-6); (M-H)-Suberic acidME19726710457-8.309174.0892
L-ARGININE (CAS# 74-79-3); (M-H)-ArginineME1971786322-0.642174.1111
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M-H)-N-Acetylaspartic acidME19721565065-1.004175.0469
INDOLE-3-ACETATE (CAS# 87-51-4); (M-H)-Indoleacetic acidME197166802-8.454175.0625
CITRULLINE (CAS# 372-75-8); (M-H)-CitrullineME1970969750-0.675175.0945
TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-[-H2O]1,2,3-Propanetricarboxylic acidME19728314925-1.252176.0307
TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-1,2,3-Propanetricarboxylic acidME19728214925-1.278176.032
HIPPURATE (CAS# 495-69-2); (M-H)-Hippuric acidME197161464-4.839179.0582
3-(4-HYDROXYPHENYL)PYRUVATE (CAS# 156-39-8 ); (M-H...4-Hydroxyphenylpyruvic acidME197029979-8.446180.0423
ASPIRIN (CAS# 50-78-2); (M-H)-AspirinME1970712244-8.446180.0423
D-PSICOSE (CAS# 551-68-8); (M+CL)-PsicoseME19710890008-0.669180.0616
GLUCOSE (CAS# 50-99-7); (2M+CL)-[-H2O]GlucoseME1971435793-0.778180.0625
D-TAGATOSE (CAS# 87-81-0); (M+CL)-D-TagatoseME19710990008-0.668180.0633
FRUCTOSE (CAS# 57-48-7); (M+CL)-FructoseME1971325984-0.668180.0633
GLUCOSE (CAS# 50-99-7); (M+CL)-GlucoseME1971445793-0.668180.0633
FRUCTOSE (CAS# 57-48-7); (M+HCOO)-FructoseME1971335984-0.644180.0636
ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O]AlloseME197064439507-1.636180.0638
THEOPHYLLINE (CAS# 58-55-9); (M-H)-TheophyllineME1972712153-4.426180.0647
TYROSINE (CAS# 60-18-4); (M-H)-TyrosineME1972886057-1.365181.0733
HOMOVANILLATE (CAS# 306-08-1); (2M-H)-Homovanillic acidME1971621738-5.742182.0563
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)...Hydroxyphenyllactic acidME1970289378-3.841182.0578
4-PYRIDOXATE (CAS# 82-82-6); (M-H)-4-Pyridoxic acidME1970456723-1.907183.0529
AZELAIC ACID (CAS# 123-99-9); (M-H)-Azelaic acidME1970722266-10.802188.1051
10-HYDROXYDECANOATE (CAS# 1679-53-4); (M-H)-10-Hydroxydecanoic acidME1970106991989-13.628188.1395
4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC AC...Kynurenic acidME1970393845-4.964189.0422
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)-N-AcetylmethionineME197212448580-4.096191.0614
CITRATE (CAS# 77-92-9); (M-H)-Citric acidME197095311-1.041192.0269
ISOCITRATE (CAS# 320-77-4); (M-H)-Isocitric acidME1971725318532-0.971192.027
FERULATE (CAS# 1135-24-6); (M-H)-trans-Ferulic acidME197131445858-8.034194.0568
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+HCO...Methyl beta-D-galactosideME19720394214-0.936194.0775
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+CL)...Methyl beta-D-galactosideME19720294214-0.921194.0779
PINITOL (CAS# 10284-63-6); (M+CL)-PinitolME197245164619-0.921194.0779
SALICYLURIC ACID (CAS# 487-54-7); (M-H)-Salicyluric acidME19725910253-6.267195.0535
L-GULONATE (CAS# 6322-07-2); (M-H)+[-H2O]Gulonic acidME197179152304-0.735196.0566
L-GULONATE (CAS# 6322-07-2); (M-H)-Gulonic acidME197180152304-0.704196.0568
GLUCONIC ACID (CAS# 526-95-4); (M-H)-Gluconic acidME19714210690-0.728196.0569
(S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROP...MimosineME197006440473-0.696198.066
LAURIC ACID (CAS# 143-07-7); (M-H)-Lauric acidME1971883893-21.799200.1776
SEBACIC ACID (CAS# 111-20-6); (M-H)-Sebacic acidME1972605192-12.851202.1207
INDOLE-3-PYRUVIC ACID (CAS# 392-12-1); (M-H)-IndolepyruvateME197167803-10.624203.0585
TRYPTOPHAN (CAS# 73-22-3); (2M-H)-TryptophanME1972866305-3.661204.0885
TRYPTOPHAN (CAS# 73-22-3); (M-H)-TryptophanME1972876305-3.662204.0892
BOC-SER-OH (CAS# 3262-72-4); (M-H)--ME19708098766-6.9205.0952
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)-TryptophanME19718416217285-3.661206.0853
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M-H)-N-AcetylphenylalanineME19721774839-7.772207.088
KYNURENINE (CAS# 343-65-7); (M-H)-KynurenineME197177161166-2.103208.0828
GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O]Glucaric acidME19714133037-0.751210.0365
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (2M-H)-Jasmonic acidME1971755281166-13.215210.1253
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M-H)-Jasmonic acidME1971765281166-13.216210.126
TRIDECANOIC ACID (CAS# 638-53-9); (M-H)-Tridecylic acidME19728512530-22.197214.1928
OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M-H...12-Hydroxy lauric acidME19722879034-17.089216.1722
PANTOTHENATE (CAS# 79-83-4); (M-H)-Pantothenic acidME1972376613-3.293219.1108
PANTOTHENATE (CAS# 79-83-4); (M+CL)-Pantothenic acidME1972366613-3.291219.1109
CIS-ZEATIN (CAS# 1637-39-4); (M+CL)-cis-ZeatinME197092688597-3.945219.1124
ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)-trans-ZeatinME197303449093-3.945219.1124
CIS-ZEATIN (CAS# 1637-39-4); (M-H)-cis-ZeatinME197093688597-3.944219.1125
ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)-trans-ZeatinME197304449093-3.944219.1125
5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M-H)-5-Hydroxy-tryptophanME197051439280-1.801220.0834
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+CL)-N-AcetylglucosamineME197209446101-0.702221.088
N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+CL)-N-Acetyl-mannosamineME19721053477792-0.702221.088
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+CL)-N-AcetylgalactosamineME19721835717-0.702221.088
3-NITRO-L-TYROSINE (CAS# 621-44-3); (M-H)-NitrotyrosineME19703465124-2.849226.0592
MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)-Myristoleic acidME1972085281119-22.125226.1932
DEOXYCYTIDINE (CAS# 951-77-9); (M+HCOO)-DeoxycytidineME19711813711-0.976227.0885
DEOXYCYTIDINE (CAS# 951-77-9); (M+CL)-DeoxycytidineME19711713711-0.704227.0892
DEOXYURIDINE (CAS# 951-78-0); (M-H)-DeoxyuridineME19712113712-1.647228.0726
DEOXYURIDINE (CAS# 951-78-0); (M+HCOO)-DeoxyuridineME19712013712-1.643228.0738
DEOXYURIDINE (CAS# 951-78-0); (M+CL)-DeoxyuridineME19711913712-1.65228.075
MYRISTIC ACID (CAS# 544-63-8); (M-H)-Myristic acidME19720711005-22.491228.2089
RIBOSE 5-PHOSPHATE (CAS# 4300-28-1); (M-H)-Ribose 5-phosphateME197256439167-1.073230.0201
IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M-H)...-ME19716510444113-13.085236.1046
BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (CAS# 584-85...AnserineME197075112072-0.647240.1204
THYMIDINE (CAS# 50-89-5); (M+CL)-ThymidineME1972755789-2.708242.0901
THYMIDINE (CAS# 50-89-5); (M+HCOO)-ThymidineME1972765789-2.748242.0901
THYMIDINE (CAS# 50-89-5); (M-H)-ThymidineME1972775789-2.78242.0902
CYTIDINE (CAS# 65-46-3); (M+CL)-CytidineME1971026175-0.711243.084
URIDINE (CAS# 58-96-8); (M-H)-UridineME1972956029-1.373244.0697
URIDINE (CAS# 58-96-8); (M+CL)-UridineME1972936029-1.37244.0698
URIDINE (CAS# 58-96-8); (M+HCOO)-UridineME1972946029-1.376244.0704
BIOTIN (CAS# 58-85-5); (M-H)-BiotinME19707811966127-6.343244.0886
N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M-H)-N-Acetyl-D-tryptophanME197211439917-8.011246.1006
BOC-LYS-OH (CAS# 13734-28-6); (M-H)--ME1970792733284-4.788246.1589
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M-H)...gamma-GlutamylcysteineME197136123938-0.795250.0619
5'-DEOXYADENOSINE (CAS# 4754-39-6); (M+HCOO)-5'-DeoxyadenosineME197046439182-2.538251.0998
DEOXYADENOSINE (CAS# 16373-93-6); (M+CL)-DeoxyadenosineME19711313730-1.817251.1019
2'-DEOXYINOSINE (CAS# 890-38-0); (M-H)-DeoxyinosineME19702065058-2.075252.084
PALMITOLEIC ACID (CAS# 373-49-9); (M-H)-Palmitoleic acidME197235445638-22.609254.2253
PALMITATE (CAS# 57-10-3); (M-H)-Palmitic acidME197234985-22.885256.2406
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+...sn-Glycero-3-phosphocholineME197263439285-0.671257.1012
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+...sn-Glycero-3-phosphocholineME197264439285-0.833257.1029
2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+CL)-DeoxyguanosineME197019187790-1.81267.0962
ADENOSINE (CAS# 58-61-7); (M+CL)-AdenosineME19705760961-1.81267.0962
ADENOSINE (CAS# 58-61-7); (M+HCOO)-AdenosineME19705860961-1.814267.0971
INOSINE (CAS# 58-63-9); (M-H)-InosineME1971696021-1.847268.0812
INOSINE (CAS# 58-63-9); (M+CL)-InosineME1971686021-1.684268.0833
HEPTADECANOATE (CAS# 506-12-7); (M-H)-Margaric acidME19715810465-23.037270.2561
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)-alpha-Linolenic acidME1970675280934-22.885278.2228
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)-gamma-Linolenic acidME1971375280933-22.885278.2228
LINOLEATE (CAS# 60-33-3); (M-H)-Linoleic acidME1971925280450-22.755280.2407
CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)-cis-Vaccenic acidME1970915282761-22.955282.2566
ELAIDIC ACID (CAS# 112-79-8); (M-H)-Elaidic acidME197126637517-22.955282.2566
OLEIC ACID (CAS# 112-80-1); (M-H)-Oleic acidME197227445639-22.955282.2566
TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)-trans-Vaccenic acidME1972805281127-22.955282.2566
GUANOSINE (CAS# 118-00-3); (M+CL)-GuanosineME1971566802-1.824283.0896
XANTHOSINE (CAS# 146-80-5); (M-H)-XanthosineME19730164959-2.319284.0783
STEARATE (CAS# 57-11-4); (M-H)-Stearic acidME1972665281-23.218284.2721
OPHTHALMIC ACID (CAS# 495-27-2); (M-H)-Ophthalmic acidME1972307018721-1.244289.1257
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)-5'-MethylthioadenosineME197047439176-4.548297.0898
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+HCOO)-5'-MethylthioadenosineME197048439176-4.55297.0899
RETINOATE (CAS# 302-79-4); (M-H)-Retinoic acidME197254444795-22.312300.2115
RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+HCO...MG 14:0ME19725279050-22.165302.2469
ARACHIDONATE (CAS# 506-32-1); (M-H)-Arachidonic acidME197069444899-22.726304.2407
DUMP (CAS# 964-26-1); (M-H)-dUMPME19712565063-0.988308.0393
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)-N-Acetylneuraminic acidME197220439197-0.841309.1053
CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)-cis-Gondoic acidME1970905282768-23.284310.2879
PHYTANATE (CAS# 14721-66-5); (M-H)-Phytanic acidME19724310380830-23.293312.3018
ARACHIDIC ACID (CAS# 506-30-9); (M-H)-Arachidic acidME19706810467-23.62312.3036
3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2...3beta-Hydroxy-5alpha-pregnan-20-oneME19703792787-20.646318.2586
URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M-H)-UMPME1972966030-0.887324.0342
DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)-Docosahexaenoic acidME197124445580-22.717328.2412
17ALPHA-HYDROXYPROGESTERONE (CAS# 68-96-2); (M+CL)...17alpha-HydroxyprogesteroneME1970176238-17.972330.2225
LEUKOTRIENE B4 (CAS# 71160-24-2); (M-H)-LTB4ME1971905280492-20.922336.2302
ERUCIC ACID (CAS# 112-86-7); (M-H)-cis-Erucic acidME1971295281116-23.691338.3192
N-OLEOYLGLYCINE (CAS# 2601-90-3); (2M-H)-N-Oleoyl glycineME1972226436908-22.304339.2745
BEHENIC ACID (CAS# 112-85-6); (M-H)-Behenic acidME1970738215-24.131340.3345
BETA-MALTOSE (CAS# 69-79-4); (M+CL)-MaltoseME197077439186-0.725342.1139
CELLOBIOSE (CAS# 528-50-7); (M+CL)-CellobioseME197085294-0.742342.1139
LACTOSE (CAS# 63-42-3); (M+CL)-LactoseME197186440995-0.742342.1139
MALTOSE (CAS# 69-79-4); (M+CL)-MaltoseME197199439186-0.742342.1139
MELIBIOSE (CAS# 585-99-9); (M+CL)-MelibioseME197201440658-0.736342.1139
PALATINOSE (CAS# 343336-76-5); (M+CL)-PalatinoseME197233439559-0.742342.1139
SUCROSE (CAS# 57-50-1); (M+CL)-SucroseME1972695988-0.733342.1139
BETA-MALTOSE (CAS# 69-79-4); (2M+CL)-[-H2O]MaltoseME197076439186-0.71342.1146
LACTOSE (CAS# 63-42-3); (M-H)-LactoseME197187440995-0.645342.1159
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)-Gibberellin A3ME1971406466-8.558346.1424
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)-Gibberellin A3ME1971386466-8.559346.1433
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)-Gibberellin A3ME1971396466-8.68346.1444
CORTICOSTERONE (CAS# 50-22-6); (M+CL)-CorticosteroneME1970975753-15.473346.2128
11-DEOXYCORTISOL (CAS# 152-58-9); (M+HCOO)-11-DeoxycortisolME197012440707-15.471346.213
CORTICOSTERONE (CAS# 50-22-6); (M+HCOO)-CorticosteroneME1970985753-15.471346.213
11-DEOXYCORTISOL (CAS# 152-58-9); (M+CL)-11-DeoxycortisolME197011440707-15.508346.2135
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (2M-H)+AMPME1970596083-0.969347.0609
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M-H)-AMPME1970606083-0.966347.0634
DGMP (CAS# 902-04-5); (M-H)-dGMPME1971226994968-1.17347.064
INOSINE 5'-PHOSPHATE (CAS# 131-99-7); (M-H)-IMPME1971718582-0.996348.0442
PROSTAGLANDIN E2 (CAS# 363-24-6); (M-H)-PGE2ME1972485280360-17.023352.2224
PROSTAGLANDIN E2 (CAS# 363-24-6); (M+CL)-PGE2ME1972475280360-16.593352.2237
TRICOSANOIC ACID (CAS# 2433-96-7); (M-H)-Tricosylic acidME19728417085-24.438354.35
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+HCOO)-MG 18:1ME1970095283468-22.698356.2929
ALDOSTERONE (CAS# 52-39-1); (M+HCOO)-AldosteroneME1970635839-12.45360.1911
ALDOSTERONE (CAS# 52-39-1); (M+CL)-AldosteroneME1970625839-12.832360.1922
5-HYDROXY OMEPRAZOLE (CAS# 92340-57-3); (M-H)-5-HydroxyomeprazoleME197050119560-12.368361.1105
OMEPRAZOLE SULFONE (CAS# 88546-55-8); (M-H)-Omeprazole sulfoneME197229145900-12.368361.1107
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M-H)-GMPME1971576804-0.98363.0586
NERVONIC ACID (CAS# 506-37-6); (M-H)-Nervonic acidME1972235281120-24.202366.3507
LIGNOCERIC ACID (CAS# 557-59-5); (M-H)-Lignoceric acidME19719111197-24.8368.366
THROMBOXANE B2 (CAS# 54397-85-2); (M-H)-[-H2O]TXB2ME1972745283137-17.023370.2329
THROMBOXANE B2 (CAS# 54397-85-2); (M-H)-TXB2ME1972735283137-16.556370.2352
LITHOCHOLIC ACID (CAS# 434-13-9); (M+HCOO)-Lithocholic acidME1971939903-22.36376.2961
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)-S-AdenosylhomocysteineME197257439155-1.555384.1181
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+CL)-Deoxycholic acidME197115222528-21.749392.289
DEOXYCHOLIC ACID (CAS# 83-44-3); (2M-H)-Deoxycholic acidME197114222528-21.741392.2904
URSODIOL (CAS# 128-13-2); (M+HCOO)-Ursodeoxycholic acidME19729731401-21.63392.2932
DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)-Deoxycholic acidME197116222528-21.869392.2934
URSODIOL (CAS# 128-13-2); (M-H)-Ursodeoxycholic acidME19729831401-21.748392.2934
HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)-Hyodeoxycholic acidME1971635283820-22.914392.2955
HEXACOSANOIC ACID (CAS# 506-46-7); (M-H)-Cerotic acidME19715910469-25.721396.3973
CORTISOL 21-ACETATE (CAS# 50-03-3); (M+CL)-Cortisol 21-acetateME1970995744-16.066404.2222
CORTISOL 21-ACETATE (CAS# 50-03-3); (M+HCOO)-Cortisol 21-acetateME1971005744-16.033404.2238
CHOLATE (CAS# 81-25-4); (2M-H)-Cholic acidME197086221493-20.406408.2854
CHOLATE (CAS# 81-25-4); (M-H)-Cholic acidME197088221493-20.405408.2879
CHOLATE (CAS# 81-25-4); (M+CL)-Cholic acidME197087221493-20.509408.2895
INOSINE 5'-DIPHOSPHATE (CAS# 86-04-4); (M-H)-IDPME1971706831-0.857428.0165
GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M-H)-Glycolithocholic acidME197154115245-21.642433.3182
LYSOPHOSPHATIDIC ACID (CAS# 0); (M-H)--ME1971953988-25.201436.2624
TRIACONTANOIC ACID (CAS# 506-50-3); (M-H)-Melissic acidME19728110471-28.843452.4592
5-METHYLTETRAHYDROFOLATE (CAS# 134-35-0); (M-H)-5-Methyl-THFME1970529825434-3.846459.183
GLYCOCHOLATE (CAS# 475-31-0); (M-H)-Glycocholic acidME19715310140-18.929465.3096
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)-24-epi-BrassinolideME197127115196-19.873480.3461
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)...24-epi-BrassinolideME197128115196-19.873480.3465
18:0 LYSO-PE (CAS# 69747-55-3); (M-H)-LPE 18:0ME1970189547068-22.654481.319
16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)-LPC 16:0ME197014460602-22.216495.3335
16:0 LYSO PC (CAS# 17364-16-8); (M+CL)-LPC 16:0ME197013460602-22.231495.3355
RAFFINOSE (CAS# 512-69-6); (M+CL)-RaffinoseME197253439242-0.707504.1659
20:0 LYSO PC (CAS# 108341-80-6); (M+HCOO)-LPC 20:0ME19702624779473-22.93551.3965
UDP-GLUCOSE (CAS# 133-89-1); (M-H)-UDP-glucoseME19728953477679-0.967566.0518
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M-H)-UDP-N-acetylgalactosamineME19729023724461-0.919607.0803
GLUTATHIONE (CAS# 27025-41-8); (M-H)-GlutathioneME197148124886-1.379612.1524
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-H)-Oxidized glutathioneME19723265359-1.379612.1524
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 4...-ME19708246891735-22.985643.4974
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 4...-ME19708146891735-23.321643.5053
STACHYOSE (CAS# 54261-98-2); (M+CL)-StachyoseME197265439531-0.71666.2202
PROPENOATE (CAS# 79-10-7); (M-H)-Acrylic acidME1972466581-1.04372.0216
GLYCINE (CAS# 56-40-6); (M-H)-GlycineME197152750-0.64775.0324
16:0-18:0 PC (CAS# 59403-51-9); (M+CL)-PC 16:0_18:0ME19701518631368-25.545761.5877
16:0-18:0 PC (CAS# 59403-51-9); (M+HCOO)-PC 16:0_18:0ME19701618631368-25.719761.5917
THYROXINE (CAS# 51-48-9); (M-H)-ThyroxineME1972785819-16.28776.6859
24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+HCOO)-SM 18:1;O2/24:0ME19702744260127-28.177814.6908
DIACETYL (CAS# 431-03-8); (M+HCOO)-DiacetylME197123650-2.0786.0369
GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+HCOO)-gamma-ButyrolactoneME1971357302-2.0786.0369
PYRUVATE (CAS# 127-17-3); (M-H)-Pyruvic acidME1972511060-0.70188.016
GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O]GlyceraldehydeME19714979014-1.64190.031


Analysis: Reversed phase POSITIVE ION MODE (View original submitter results)

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
5-VALEROLACTONE (CAS# 542-28-9); (M+H)+5-ValerolactoneME19738210953-2.083100.0515
1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8...1-Aminocyclopropanecarboxylic acidME1973085460234-0.976101.0468
BIURET (CAS# 108-19-0); (M+NA)+BiuretME1974227913-1.009103.038
2-HYDROXYBUTYRATE (CAS# ); (M+NA)+2-Hydroxybutyric acidME19733111266-1.774104.0478
CHOLINE (CAS# 62-49-7); M+CholineME197435305-0.667104.1075
SERINE (CAS# 56-45-1); (M+H)+SerineME197654617-1.009105.0417
DIETHANOLAMINE (CAS# 111-42-2); (M+NA)+DiethanolamineME1974798113-0.749105.079
CYTOSINE (CAS# 71-30-7); (M+H)+CytosineME197460597-0.741111.0438
HISTAMINE (CAS# 51-45-6); (M+H)+HistamineME197514774-0.553111.0792
CREATININE (CAS# 60-27-5); (M+H)+CreatinineME197450588-0.722113.0584
CREATININE (CAS# 60-27-5); (M+NA)+CreatinineME197451588-0.69113.0594
CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (2M+H)+-ME19745271309782-0.702114.0617
CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (M+H)+-ME19745371309782-0.692114.0633
PROLINE (CAS# 147-85-3); (M+H)+ProlineME197634145742-0.68115.0635
PROLINE (CAS# 147-85-3); (M+NA)+ProlineME197635145742-0.707115.0642
MALEIC ACID (CAS# 110-16-7); (M+H)+Maleic acidME197562444266-0.941116.012
N-ACETYLGLYCINE (CAS# 543-24-8); (M+NA)+N-AcetylglycineME1975921097-0.933117.0416
N-ACETYLGLYCINE (CAS# 543-24-8); (M+H)+N-AcetylglycineME1975911097-0.802117.0427
INDOLE (CAS# 120-72-9); (2M+NA)+IndoleME197523798-6.53117.0585
VALINE (CAS# 72-18-4); (M+NA)+ValineME1977026287-0.877117.0785
BETAINE (CAS# 107-43-7); (M+NA)+BetaineME197416247-0.681117.0788
5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+5-Aminopentanoic acidME197376138-0.706117.079
BETAINE (CAS# 107-43-7); (M+H)+BetaineME197415247-0.7117.079
NORVALINE (CAS# 6600-40-4); (M+H)+NorvalineME19760865098-0.907117.0791
VALINE (CAS# 72-18-4); (M+H)+ValineME1977016287-0.907117.0791
NORVALINE (CAS# 6600-40-4); M+[-CO2H]NorvalineME19760965098-0.907117.0798
METHYLMALONATE (CAS# 516-05-2); (M+NA)+Methylmalonic acidME197570487-1.311118.0267
2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (...2-Hydroxy-3-methylbutyric acidME197328853180-3.529118.0638
L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+[-H2O]AllothreonineME19753999289-0.906119.0573
THREONINE (CAS# 72-19-5); (M+H)+[-H2O]ThreonineME1976786288-0.962119.0573
HOMOSERINE (CAS# 672-15-1); (M+H)+HomoserineME19751612647-0.711119.0591
L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+AllothreonineME19753899289-0.74119.0591
HOMOSERINE (CAS# 672-15-1); (M+NA)+HomoserineME19751712647-0.654119.0592
3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M+H)+[-H2O...3-HydroxybenzaldehydeME197347101-4.84122.0373
4-HYDROXYBENZALDEHYDE (CAS# 123-08-0); (M+H)+4-HydroxybenzaldehydeME197366126-5.002122.0376
BENZOATE (CAS# 65-85-0); (M+H)+Benzoic acidME197411243-4.919122.0376
NICOTINAMIDE (CAS# 98-92-0); (M+H)+NiacinamideME197600936-1.143122.0478
ERYTHRITOL (CAS# 149-32-6); (M+NA)+ErythritolME197486222285-0.873122.0591
NICOTINATE (CAS# 59-67-6); (M+H)+Nicotinic acidME197601938-0.985123.0312
PICOLINIC ACID (CAS# 98-98-6); (M+H)+Picolinic acidME1976281018-0.985123.0312
3-HYDROXYBENZYL ALCOHOL (CAS# 620-24-6); (M+H)+3-Hydroxybenzyl alcoholME197348102-5.742124.0518
TAURINE (CAS# 107-35-7); (M+NA)+TaurineME1976681123-0.738125.0143
TAURINE (CAS# 107-35-7); (M+H)+TaurineME1976671123-0.732125.0158
(2-AMINOETHYL)PHOSPHONATE (CAS# 2041-14-7); (M+H)+CiliatineME197307339-1.014125.0231
5-METHYLCYTOSINE (CAS# 554-01-8); (2M+H)+5-MethylcytosineME19737965040-0.97125.0599
3-METHYLHISTAMINE (CAS# 644-42-8); (M+H)+3-MethylhistamineME19735669520-0.548125.0947
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+N-CyclohexylformamideME19759413017-7.98127.099
5-OXOPROLINE (CAS# 4042-36-8); (M+H)+Pyroglutamic acidME1973807405-1.159129.0432
5-OXOPROLINE (CAS# 4042-36-8); (M+NA)+Pyroglutamic acidME1973817405-1.2129.0433
PIPECOLATE (CAS# 535-75-1); (M+NA)+Pipecolic acidME197631849-0.675129.0782
PIPECOLATE (CAS# 535-75-1); (M+H)+Pipecolic acidME197630849-0.697129.079
ITACONATE (CAS# 97-65-4); (M+H)+[-H2O]Itaconic acidME197533811-1.835130.0269
PANTOLACTONE (CAS# 599-04-2); (M+H)+[-H2O]PantolactoneME197619439368-2.865130.0626
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M+NA)...KetoleucineME19736770-4.693130.0631
5-AMINOLEVULINATE (CAS# 106-60-5); (M+H)+5-Amino-levulinic acidME197374137-0.652131.0571
5-AMINOLEVULINATE (CAS# 106-60-5); (M+NA)+5-Amino-levulinic acidME197375137-0.718131.0576
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+N-AcetylalanineME19758588064-1.445131.0589
4-HYDROXY-L-PROLINE (CAS# 2584-71-6); (M+H)+cis-4-HydroxyprolineME197365440015-0.654131.0595
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+[-H2O]N-AcetylalanineME19758488064-1.326131.0595
TRANS-4-HYDROXYPROLINE (CAS# 51-35-4); (M+H)+trans-4-HydroxyprolineME1976835810-0.654131.0595
CREATINE (CAS# 57-00-1); (M+H)+CreatineME197449586-0.7131.0695
ISOLEUCINE (CAS# 73-32-5); (M+H)+IsoleucineME1975316306-1.621131.095
LEUCINE (CAS# 328-39-2); (M+H)+LeucineME1975516106-1.629131.095
NORLEUCINE (CAS# 327-57-1); (M+H)+NorleucineME19760621236-1.629131.095
ISOLEUCINE (CAS# 73-32-5); (M+NA)+IsoleucineME1975326306-1.58131.0952
LEUCINE (CAS# 328-39-2); (M+NA)+LeucineME1975526106-1.606131.0952
GLUTARATE (CAS# 110-94-1); (M+NA)+Glutaric acidME197499743-2.065132.0435
ASPARAGINE (CAS# 70-47-3); (M+NA)+AsparagineME1974086267-0.911132.0532
3-UREIDOPROPIONIC ACID (CAS# 462-88-4); (M+H)+Ureidopropionic acidME197358111-0.908132.0542
ASPARAGINE (CAS# 70-47-3); (M+H)+AsparagineME1974076267-0.806132.0542
D-ORNITHINE (CAS# 348-66-3); (M+H)+D-OrnithineME1974656262-0.553132.0893
L-ORNITHINE (CAS# 70-26-8); (M+H)+OrnithineME1975456262-0.553132.0893
MALATE (CAS# 636-61-3); (M+NA)+Malic acidME197561222656-0.834134.0227
ADENINE (CAS# 73-24-5); (M+H)+AdenineME197389190-0.955135.0538
VITAMIN B12 (CAS# 68-19-9); (M+2NA)+2Vitamin B12ME197703118701016-7.0171354.5688
HYPOXANTHINE (CAS# 68-94-0); (M+NA)+HypoxanthineME197520790-1.131136.0388
HYPOXANTHINE (CAS# 68-94-0); (M+H)+HypoxanthineME197519790-1.131136.0391
PHENYL ACETATE (CAS# 122-79-2); (M+H)+Phenyl acetateME197623999-3.949136.0537
PHENYLACETIC ACID (CAS# 103-82-2); (M+H)+Phenylacetic acidME197624999-3.949136.0537
N-METHYLNICOTINATE (CAS# 535-83-1); (M+H)+TrigonellineME1975985570-0.704137.0469
4-AMINOBENZOATE (CAS# 150-13-0); (M+H)+p-Aminobenzoic acidME197360978-2.755137.0471
ANTHRANILATE (CAS# 118-92-3); (M+H)+2-Aminobenzoic acidME197404227-4.981137.0474
UROCANATE (CAS# 104-98-3); (M+H)+Urocanic acidME197699736715-1.004138.0432
QUINOLIN-2-OL (CAS# 59-31-4); (M+H)+2-HydroxyquinolineME1976396038-7.793145.0529
QUINOLIN-2-OL (CAS# 59-31-4); (M+NA)+2-HydroxyquinolineME1976406038-7.787145.0533
4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+4-Acetamidobutanoic acidME19735918189-1.836145.0739
3-DEHYDROXYCARNITINE (CAS# 407-64-7); (M+H)+3-DehydroxycarnitineME197344725-0.701145.109
SPERMIDINE (CAS# 124-20-9); (M+H)+SpermidineME1976591102-0.573145.1578
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+H)+2-Methylglutaric acidME19733212046-3.732146.0571
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+H)+Methylglutaric acidME19735112284-3.732146.0571
ADIPIC ACID (CAS# 124-04-9 ); (M+H)+Adipic acidME197394196-3.732146.0571
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+NA)+2-Methylglutaric acidME19733312046-3.568146.0587
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+NA)+Methylglutaric acidME19735212284-3.568146.0587
ADIPIC ACID (CAS# 124-04-9 ); (M+NA)+Adipic acidME197395196-3.568146.0587
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M+NA)+Monomethyl glutaric acidME19757373917-3.568146.0587
GLUTAMINE (CAS# 56-85-9); (M+NA)+GlutamineME1974985961-0.643146.0691
LYSINE (CAS# 56-87-1); (M+NA)+LysineME1975605962-0.566146.1054
LYSINE (CAS# 56-87-1); (M+H)+LysineME1975595962-0.553146.1057
GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O]Glutamic acidME19749733032-0.662147.0533
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O]N-AcetylserineME19758365249-0.761147.054
CITRAMALATE (CAS# 2306-22-1); (2M+NA)+Citramalic acidME197440441696-1.199148.0373
CINNAMIC ACID (CAS# 140-10-3); (M+H)+[-H2O]trans-Cinnamic acidME197438444539-11.586148.0528
MEVALONIC ACID (CAS# 674-26-0); (M+NA)+Mevalonic acidME197571439230-1.73148.0732
MEVALONIC ACID (CAS# 674-26-0); (M+NA)+[-H2O]Mevalonic acidME197572439230-1.631148.0739
METHIONINE (CAS# 63-68-3); (M+H)+MethionineME1975666137-1.014149.0514
3-METHYLADENINE (CAS# 5142-23-4); (M+H)+3-MethyladenineME1973531673-0.761149.0707
2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-...2-Hydroxy-4-(methylthio)butanoic acidME19732911427-3.138150.0344
2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-...2-Hydroxy-4-(methylthio)butanoic acidME19733011427-3.37150.0364
RIBOSE (CAS# 50-69-1); (M+K)+RiboseME1976455779-0.931150.0523
D-(-)-ARABINOSE (CAS# 10323-20-3); (M+NA)+ArabinoseME19746166308-0.899150.0533
RIBOSE (CAS# 50-69-1); (M+NA)+RiboseME1976465779-0.899150.0533
D-LYXOSE (CAS# 1114-34-7); (M+NA)+LyxoseME19746465550-0.837150.0537
ARABINOSE (CAS# 147-81-9); (M+NA)+ArabinoseME19740566308-0.926150.0542
GUANINE (CAS# 73-40-5); (M+H)+GuanineME197508764-1.009151.0494
ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M+NA)...AcetaminophenME1973881983-3.001151.0634
XANTHINE (CAS# 69-89-6); (M+H)+XanthineME1977041188-1.184152.0349
AHBA (CAS# 76045-71-1); (M+H)+3-Amino-5-hydroxybenzoic acidME197396127115-1.446153.0412
4-HYDROXY-3-METHOXY-BENZENEMETHANOL (CAS# 498-00-0...4-Hydroxy-3-methoxybenzenemethanolME19736462348-3.949154.0636
L-HISTIDINE (CAS# 71-00-1); (M+H)+HistidineME1975436274-0.758155.0691
L-HISTIDINE (CAS# 71-00-1); (M+NA)+HistidineME1975446274-0.641155.0705
ALLANTOIN (CAS# 97-59-6); (M+NA)+AllantoinME197399439714-0.72158.0429
NONANOATE (CAS# 112-05-0); (M+NA)+Pelargonic acidME1976038158-13.267158.1294
INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M+H)+IndoleacetaldehydeME197524800-1.85159.0689
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+H)+[-H2O]3-Methyladipic acidME19735412292-5.743160.0722
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+H)+[-H2O]Pimelic acidME197384385-5.743160.0724
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+Pimelic acidME197385385-5.74160.0734
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+3-Methyladipic acidME19735512292-5.603160.0738
N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+N-Methyl-glutamic acidME197596439377-1.938161.0677
N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+H)+[-H2O...N-Methyl-glutamic acidME197595439377-2.026161.0685
N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+[-H2...N-Methyl-glutamic acidME197597439377-2.012161.07
INDOLE-3-ETHANOL (CAS# 526-55-6); (M+H)+TryptophanolME19752710685-8.571161.083
L-CARNITINE (CAS# 541-15-1); (M+H)+CarnitineME19754210917-0.667161.1051
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+H)...3-Hydroxymethylglutaric acidME1973451662-1.285162.0521
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+NA...3-Hydroxymethylglutaric acidME1973461662-1.657162.0528
4-COUMARATE (CAS# 501-98-4); (M+H)+[-H2O]cis-p-Coumaric acidME197362637542-6.993164.0473
4-COUMARATE (CAS# 501-98-4); (M+H)+cis-p-Coumaric acidME197361637542-7164.0475
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+NA)+2-Deoxy-glucoseME197327439268-0.719164.0679
PHENYLALANINE (CAS# 63-91-2); (M+H)+PhenylalanineME1976256140-2.537165.0792
PHENYLALANINE (CAS# 63-91-2); (M+NA)+PhenylalanineME1976266140-2.539165.0792
3-METHYLXANTHINE (CAS# 1076-22-8); (M+H)+3-MethylxanthineME19735770639-2.306166.0489
1-METHYLXANTHINE (CAS# 6136-37-4); (M+H)+1-MethylxanthineME19731080220-2.291166.0491
PYRIDOXAL (CAS# 66-72-8); (M+H)+PyridoxalME1976371050-1.683167.0566
PYRIDOXAL (CAS# 66-72-8); (M+H)+[-H2O]PyridoxalME1976381050-1.959167.0578
URATE (CAS# 69-93-2); (M+H)+Uric acidME1976941175-1.04168.0288
URATE (CAS# 69-93-2); (M+NA)+Uric acidME1976951175-1.041168.0297
HOMOGENTISATE (CAS# 451-13-8); (M+H)+Homogentisic acidME197515780-2.192168.0408
NORADRENALINE (CAS# 51-41-2); (M+H)+[-H2O]Xi-NorepinephrineME197605951-0.75169.0728
6-HYDROXYDOPAMINE (CAS# 0); (2M+H)+[-H2O]6-HydroxydopamineME1973864624-2.024169.0743
NORADRENALINE (CAS# 51-41-2); (M+H)+Xi-NorepinephrineME197604951-0.651169.0753
N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+H)+3-MethylhistidineME19757564969-0.651169.0841
N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+NA)+3-MethylhistidineME19757664969-0.641169.0856
3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M+H)+[-H2O]3-DehydroshikimateME197343439774-1.145172.0381
DECANOATE (CAS# 334-48-5); (2M+NA)+Capric acidME1974682969-22.835172.1462
4-QUINOLINECARBOXYLIC ACID (CAS# 486-74-8); (M+H)+4-Quinolinecarboxylic acidME19737110243-5.02173.0472
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+H)+N-AcetylleucineME19758875619-7.226173.1049
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+NA)+N-AcetylleucineME19758975619-7.209173.1055
TRANS-ACONITATE (CAS# 4023-65-8); (M+NA)+trans-Aconitic acidME197684444212-1.166174.0151
DEHYDROASCORBATE (CAS# 490-83-5); (M+H)+[-H2O]Dehydroascorbic acidME197469210328-0.829174.0154
SHIKIMATE (CAS# 138-59-0); (M+H)+[-H2O]Shikimic acidME1976578742-1.109174.0532
SUBERIC ACID (CAS# 505-48-6); (M+H)+[-H2O]Suberic acidME19766410457-8.306174.0883
SUBERIC ACID (CAS# 505-48-6); (M+NA)+Suberic acidME19766510457-8.311174.0896
L-ARGININE (CAS# 74-79-3); (M+NA)+ArginineME1975406322-0.627174.1103
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+H)+[-...N-Acetylaspartic acidME19758665065-0.673175.0474
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+NA)+N-Acetylaspartic acidME19758765065-0.994175.0491
INDOLE-3-ACETATE (CAS# 87-51-4); (M+H)+Indoleacetic acidME197525802-8.451175.0637
INDOLE-3-ACETATE (CAS# 87-51-4); (M+NA)+Indoleacetic acidME197526802-8.459175.0645
CITRULLINE (CAS# 372-75-8); (M+NA)+CitrullineME1974429750-0.667175.0973
DEBRISOQUIN (CAS# 581-88-4); (M+H)+DebrisoquineME1974672966-5.131175.1109
ASCORBATE (CAS# 50-81-7); (M+H)+[-H2O]Vitamin CME19740654670067-1.133176.0312
TRICARBALLYLIC ACID (CAS# 99-14-9); (M+H)+[-H2O]1,2,3-Propanetricarboxylic acidME19768514925-1.133176.0314
TRICARBALLYLIC ACID (CAS# 99-14-9); (M+NA)+1,2,3-Propanetricarboxylic acidME19768614925-0.958176.0331
SEROTONIN (CAS# 50-67-9); (M+NA)+SerotoninME1976565202-1.808176.0939
(-)-COTININE (CAS# 486-56-6); (M+H)+CotinineME197305854019-1.849176.0964
SEROTONIN (CAS# 50-67-9); (M+H)+SerotoninME1976555202-1.849176.0964
L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (...-ME19754116217579-0.679176.1058
HIPPURATE (CAS# 495-69-2); (M+NA)+Hippuric acidME197513464-4.841179.0585
HIPPURATE (CAS# 495-69-2); (M+H)+Hippuric acidME197512464-4.84179.0586
D-GALACTOSAMINE (CAS# 7535-00-4); (2M+NA)+GalactosamineME1974623034366-0.718179.0781
(-)-SALSOLINOL (CAS# 27740-96-1); (M+H)+SalsolinolME1973067157331-1.3179.093
ALLOSE (CAS# 2595-97-3); (M+H)+[-H2O]AlloseME197400439507-1.285180.0626
ALLOSE (CAS# 2595-97-3); (M+NA)+[-H2O]AlloseME197401439507-1.657180.0633
GLUCOSE (CAS# 50-99-7); (M+NA)+GlucoseME1974965793-0.663180.0634
MYO-INOSITOL (CAS# 87-89-8); (M+NA)+Myo-inositolME197574892-0.657180.0634
FRUCTOSE (CAS# 57-48-7); (M+NA)+FructoseME1974885984-0.657180.0635
THEOBROMINE (CAS# 83-67-0); (M+NA)+TheobromineME1976755429-3.425180.064
PARAXANTHINE (CAS# 611-59-6); (M+NA)+ParaxanthineME1976224687-4.265180.0641
THEOPHYLLINE (CAS# 58-55-9); (M+NA)+TheophyllineME1976762153-4.239180.0641
D-PSICOSE (CAS# 551-68-8); (2M+NA)+[-H2O]PsicoseME19746690008-0.714180.0645
GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O]GlucoseME1974955793-0.714180.0645
GLUCOSE (CAS# 50-99-7); (2M+NA)+GlucoseME1974945793-0.683180.0649
TYROSINE (CAS# 60-18-4); (M+NA)+TyrosineME1976926057-1.349181.0728
TYROSINE (CAS# 60-18-4); (M+H)+TyrosineME1976916057-1.353181.0742
HOMOVANILLATE (CAS# 306-08-1); (M+NA)+Homovanillic acidME1975181738-5.736182.0562
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+H)...Hydroxyphenyllactic acidME1973419378-3.945182.0564
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+NA...Hydroxyphenyllactic acidME1973429378-3.837182.0584
4-PYRIDOXATE (CAS# 82-82-6); (M+NA)+4-Pyridoxic acidME1973706723-1.909183.0529
4-PYRIDOXATE (CAS# 82-82-6); (M+H)+4-Pyridoxic acidME1973686723-1.955183.0535
4-PYRIDOXATE (CAS# 82-82-6); (M+H)+[-H2O]4-Pyridoxic acidME1973696723-1.981183.0541
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+NA)+Choline phosphateME1974371014-0.755183.0656
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+Choline phosphateME1974361014-0.901183.0675
EPINEPHRINE (CAS# 51-43-4); (M+H)+EpinephrineME1974835816-0.672183.0877
EPINEPHRINE (CAS# 51-43-4); (M+H)+[-H2O]EpinephrineME1974845816-0.813183.0882
NORMETANEPHRINE (CAS# 0); (M+H)+[-H2O]NormetanephrineME197607688100-2.537183.0897
AZELAIC ACID (CAS# 123-99-9); (M+H)+[-H2O]Azelaic acidME1974092266-10.797188.1049
AZELAIC ACID (CAS# 123-99-9); (M+NA)+Azelaic acidME1974102266-10.801188.1052
N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+N(2)-AcetyllysineME19759392907-0.817188.1146
10-HYDROXYDECANOATE (CAS# 1679-53-4); (M+NA)+10-Hydroxydecanoic acidME1973146991989-13.211188.1424
4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC AC...Kynurenic acidME1973633845-4.965189.0435
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+NA)...N-Acetylglutamic acidME197579185-1.311189.0641
METHYL INDOLE-3-ACETATE (CAS# 1912-33-0); (M+NA)+Indole-3-methyl acetateME19756874706-11.738189.0801
BOC-ALA-OH (CAS# 15761-38-3); (M+NA)+-ME19742385082-9.344189.1002
5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+H)+5-Hydroxyindoleacetic acidME1973771826-4.322191.0594
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+[-H...N-AcetylmethionineME197581448580-3.991191.0603
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+N-AcetylmethionineME197580448580-4.095191.0615
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+N-AcetylmethionineME197582448580-4.095191.0617
CITRATE (CAS# 77-92-9); (M+NA)+Citric acidME197441311-1.039192.0275
GALACTURONIC ACID (CAS# 91510-62-2); (M+NA)+[-H2O]Galacturonic acidME19748984740-0.832194.0441
FERULATE (CAS# 1135-24-6); (M+H)+trans-Ferulic acidME197487445858-8.182194.0565
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+NA)...Methyl beta-D-galactosideME19756794214-0.764194.078
PINITOL (CAS# 10284-63-6); (M+NA)+PinitolME197629164619-0.764194.078
CAFFEINE (CAS# 58-08-2); (M+H)+CaffeineME1974262519-5.964194.0807
CAFFEINE (CAS# 58-08-2); (M+NA)+CaffeineME1974272519-5.758194.0807
SALICYLURIC ACID (CAS# 487-54-7); (M+NA)+Salicyluric acidME19765010253-6.253195.0548
GUAIFENESIN (CAS# 93-14-1); (M+NA)+GuaifenesinME1975073516-7.743198.0897
SEBACIC ACID (CAS# 111-20-6); (M+H)+[-H2O]Sebacic acidME1976525192-13.018202.12
SEBACIC ACID (CAS# 111-20-6); (M+NA)+Sebacic acidME1976535192-12.894202.1213
INDOLE-3-PYRUVIC ACID (CAS# 392-12-1); (M+NA)+IndolepyruvateME197528803-10.628203.0591
TRYPTOPHANAMIDE (CAS# 20696-57-5); (M+H)+TryptophanamideME197690439356-2.942203.1065
O-ACETYLCARNITINE (CAS# 461-77-8); (M+H)+CAR 2:0ME19761018230-0.964203.1161
TRYPTOPHAN (CAS# 73-22-3); (M+H)+TryptophanME1976886305-3.66204.0887
TRYPTOPHAN (CAS# 73-22-3); (M+NA)+TryptophanME1976896305-3.66204.0893
XANTHURENIC ACID (CAS# 59-00-7); (M+H)+Xanthurenic acidME1977075699-4.671205.0372
LIPOAMIDE (CAS# 940-69-2); (M+NA)+LipoamideME197556863-10.481205.0599
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M+H)+TryptophanME19754616217285-3.66206.085
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+NA)+N-AcetylphenylalanineME19759074839-7.775207.0907
LANTHIONINE (CAS# 3183-08-2); (M+H)+LanthionineME197548102950-0.937208.0504
KYNURENINE (CAS# 343-65-7); (M+H)+KynurenineME197536161166-2.193208.085
KYNURENINE (CAS# 343-65-7); (M+NA)+KynurenineME197537161166-2.181208.0853
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+H)+Jasmonic acidME1975345281166-13.214210.1245
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+NA)+Jasmonic acidME1975355281166-13.211210.1262
3-METHOXYTYROSINE (CAS# 4214-13-5); (M+H)+3-MethoxytyrosineME1973509307-2.035211.0858
ABRINE (CAS# 526-31-8); (M+H)+N(alpha)-Methyl-tryptophanME197387160511-3.573218.1034
DI-TERT-BUTYL DICARBONATE (CAS# 24424-99-5); (M+NA...Tert-butoxycarbonyl anhydrideME19747890495-5.58218.1151
O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M+H)+o-SuccinylhomoserineME197611439406-0.624219.0724
PANTOTHENATE (CAS# 79-83-4); (M+NA)+Pantothenic acidME1976216613-3.288219.1113
PANTOTHENATE (CAS# 79-83-4); (M+H)+Pantothenic acidME1976206613-3.289219.1114
CIS-ZEATIN (CAS# 1637-39-4); (M+H)+cis-ZeatinME197439688597-3.944219.1124
ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+trans-ZeatinME197708449093-3.944219.1124
5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M+H)+5-Hydroxy-tryptophanME197378439280-1.805220.0843
CYSTATHIONINE (CAS# 56-88-2); (M+H)+[-H2O]CystathionineME197455439258-0.715222.0671
METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+Methyl jasmonateME1975695281929-16.014224.1411
CARNOSINE (CAS# 305-84-0); (M+H)+CarnosineME197428439224-0.621226.1084
DEOXYCYTIDINE (CAS# 951-77-9); (2M+H)+DeoxycytidineME19747313711-0.98227.0895
DEOXYCYTIDINE (CAS# 951-77-9); (M+H)+DeoxycytidineME19747413711-0.985227.0914
DEOXYCYTIDINE (CAS# 951-77-9); (M+NA)+DeoxycytidineME19747513711-0.863227.0926
DEOXYURIDINE (CAS# 951-78-0); (M+NA)+DeoxyuridineME19747613712-1.659228.0755
RIBOSE 5-PHOSPHATE (CAS# 4300-28-1); (M+NA)+Ribose 5-phosphateME197647439167-0.787230.0183
IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+H)...-ME19752110444113-12.969236.1029
IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+NA...-ME19752210444113-13.076236.1054
CYSTINE (CAS# 56-89-3); (M+NA)+CystineME1974576857538-0.698240.0216
CYSTINE (CAS# 56-89-3); (M+H)+CystineME1974566857538-0.725240.0242
BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (CAS# 584-85...AnserineME197413112072-0.642240.1223
THYMIDINE (CAS# 50-89-5); (M+NA)+ThymidineME1976805789-2.777242.0912
CYTIDINE (CAS# 65-46-3); (2M+H)+CytidineME1974586175-0.886243.0847
CYTIDINE (CAS# 65-46-3); (M+H)+CytidineME1974596175-0.893243.0856
URIDINE (CAS# 58-96-8); (M+H)+UridineME1976966029-1.366244.0685
URIDINE (CAS# 58-96-8); (M+NA)+UridineME1976976029-1.367244.07
BIOTIN (CAS# 58-85-5); (M+NA)+BiotinME19741911966127-6.308244.0883
N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+H)+N-Acetyl-D-tryptophanME197577439917-8.008246.0996
N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+NA)+N-Acetyl-D-tryptophanME197578439917-8.009246.1026
2'-DEOXYINOSINE (CAS# 890-38-0); (2M+NA)+DeoxyinosineME19732565058-2.104252.0866
2'-DEOXYINOSINE (CAS# 890-38-0); (M+NA)+DeoxyinosineME19732665058-2.057252.0883
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+...sn-Glycero-3-phosphocholineME197658439285-0.649257.1034
ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M...Galactose 1-phosphateME197402123912-0.826260.0316
D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M+NA)+Glucose 6-phosphateME1974635958-0.826260.0316
MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M+NA)+Mannose 6-phosphateME197564439198-0.826260.0316
THIAMIN (CAS# 59-43-8); M+ThiamineME1976771130-0.671265.1101
2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+H)+DeoxyguanosineME197324187790-1.803267.0965
ADENOSINE (CAS# 58-61-7); (M+H)+AdenosineME19739060961-1.803267.0965
INOSINE (CAS# 58-63-9); (M+NA)+InosineME1975306021-1.821268.0814
INOSINE (CAS# 58-63-9); (M+H)+InosineME1975296021-1.825268.0824
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+NA)+alpha-Linolenic acidME1974035280934-22.781278.2225
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+NA)+gamma-Linolenic acidME1974915280933-22.781278.2225
1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+1-MethyladenosineME19730927476-3.038281.1113
ELAIDIC ACID (CAS# 112-79-8); (M+NA)+Elaidic acidME197482637517-22.844282.2567
OLEIC ACID (CAS# 112-80-1); (M+NA)+Oleic acidME197612445639-22.575282.2567
GUANOSINE (CAS# 118-00-3); (M+NA)+GuanosineME1975106802-1.82283.0907
GUANOSINE (CAS# 118-00-3); (M+H)+GuanosineME1975096802-1.845283.0929
XANTHOSINE (CAS# 146-80-5); (M+H)+XanthosineME19770564959-2.305284.0759
XANTHOSINE (CAS# 146-80-5); (M+NA)+XanthosineME19770664959-2.248284.0775
OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+Ophthalmic acidME1976137018721-1.229289.1273
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+NA)+5'-MethylthioadenosineME197373439176-4.54297.0914
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+5'-MethylthioadenosineME197372439176-4.544297.092
RETINOATE (CAS# 302-79-4); (M+H)+Retinoic acidME197643444795-20.602300.2068
SPHINGANINE (CAS# 764-22-7); (M+H)+SphinganineME197660644260-20.931301.2954
SPHINGANINE (CAS# 764-22-7); (M+NA)+SphinganineME197661644260-21.035301.2957
RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)...MG 14:0ME19764179050-22.12302.2434
DUMP (CAS# 964-26-1); (M+H)+dUMPME19748065063-1.051308.042
DUMP (CAS# 964-26-1); (M+NA)+dUMPME19748165063-1.132308.0431
PROGESTERONE (CAS# 57-83-0); (M+H)+ProgesteroneME1976325994-19.86314.2219
PROGESTERONE (CAS# 57-83-0); (M+NA)+ProgesteroneME1976335994-19.358314.2275
THYMIDINE 5'-MONOPHOSPHATE (CAS# 365-07-1); (M+H)+TMPME19768112803287-1.765322.0544
3'-CMP (CAS# 63-37-6); (M+H)+3'-CMPME19734066535-0.975323.0513
CMP (CAS# 63-37-6); (M+H)+CMPME1974436131-1.003323.0513
URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M+H)+UMPME1976986030-0.962324.0378
11-DEOXYCORTICOSTERONE (CAS# 64-85-7); (M+NA)+11-DeoxycorticosteroneME1973156166-17.005330.2184
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+[-H2O]LTB4ME1975545280492-20.897336.2284
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+LTB4ME1975535280492-20.736336.229
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+NA)+LTB4ME1975555280492-20.857336.2302
ERUCIC ACID (CAS# 112-86-7); (M+NA)+cis-Erucic acidME1974855281116-23.632338.3205
N-OLEOYLGLYCINE (CAS# 2601-90-3); (M+NA)+N-Oleoyl glycineME1975996436908-22.594339.2764
BETA-MALTOSE (CAS# 69-79-4); (M+NA)+MaltoseME197414439186-0.714342.1161
MALTOSE (CAS# 69-79-4); (M+NA)+MaltoseME197563439186-0.714342.1161
SUCROSE (CAS# 57-50-1); (M+NA)+SucroseME1976665988-0.714342.1161
MELIBIOSE (CAS# 585-99-9); (M+NA)+MelibioseME197565440658-0.714342.1164
PALATINOSE (CAS# 343336-76-5); (M+NA)+PalatinoseME197616439559-0.714342.1164
CELLOBIOSE (CAS# 528-50-7); (M+NA)+CellobioseME197429294-0.714342.1195
LACTOSE (CAS# 63-42-3); (M+NA)+LactoseME197547440995-0.714342.1195
LAUROYLCARNITINE (CAS# 25518-54-1); (M+H)+CAR 12:0ME197549168381-17.99343.2715
LAUROYLCARNITINE (CAS# 25518-54-1); (M+NA)+CAR 12:0ME197550168381-17.991343.2715
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M+NA)+Gibberellin A3ME1974926466-8.614346.1386
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+NA)+Gibberellin A3ME1974936466-8.557346.145
11-DEOXYCORTISOL (CAS# 152-58-9); (M+H)+11-DeoxycortisolME197316440707-15.471346.2124
CORTICOSTERONE (CAS# 50-22-6); (M+H)+CorticosteroneME1974445753-15.473346.2124
11-DEOXYCORTISOL (CAS# 152-58-9); (M+NA)+11-DeoxycortisolME197317440707-15.474346.2127
CORTICOSTERONE (CAS# 50-22-6); (M+NA)+CorticosteroneME1974455753-15.474346.2127
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (2M+H)+AMPME1973916083-0.964347.0613
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+AMPME1973926083-0.925347.0638
DGMP (CAS# 902-04-5); (M+H)+dGMPME1974776994968-1.305347.0642
PROSTAGLANDIN E2 (CAS# 363-24-6); (M+NA)+PGE2ME1976365280360-16.726352.224
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+[-H2O...MG 18:1ME1973125283468-22.883356.2893
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+MG 18:1ME1973115283468-22.734356.2916
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+MG 18:1ME1973135283468-22.728356.2932
ALDOSTERONE (CAS# 52-39-1); (M+NA)+AldosteroneME1973985839-12.581360.1916
CORTISONE (CAS# 53-06-5); (M+NA)+CortisoneME197448222786-13.441360.1917
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M+H)+GMPME1975116804-0.991363.0592
THROMBOXANE B2 (CAS# 54397-85-2); (M+NA)+TXB2ME1976795283137-16.586370.2326
RIBOFLAVIN (CAS# 83-88-5); (M+H)+RiboflavinME197644493570-7.675376.1406
LITHOCHOLIC ACID (CAS# 434-13-9); (M+NA)+Lithocholic acidME1975579903-22.433376.2968
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+S-AdenosylhomocysteineME197648439155-1.546384.1228
5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)...LathosterolME19738365728-24.631386.3552
CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O]CholesterolME1974345997-24.631386.3552
BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)...Bis(2-ethylhexyl)phthalateME1974208343-23.123390.2773
DEOXYCHOLIC ACID (CAS# 83-44-3); (2M+NA)+Deoxycholic acidME197470222528-21.726392.2888
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+NA)+Deoxycholic acidME197472222528-21.677392.2923
URSODIOL (CAS# 128-13-2); (M+NA)+Ursodeoxycholic acidME19770031401-21.677392.2923
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+H)+Deoxycholic acidME197471222528-21.289392.2962
S-ADENOSYLMETHIONINE (CAS# 29908-03-0); (M+H)+S-AdenosylmethionineME19764934755-0.898398.1356
PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+CAR 16:0ME19761711953816-21.363399.334
PALMITOYLCARNITINE (CAS# 2364-67-2); (M+NA)+CAR 16:0ME19761811953816-21.365399.3351
25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+H)+[-H2...25-HydroxycholesterolME19733865094-22.872402.3496
25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+NA)+25-HydroxycholesterolME19733965094-22.61402.3507
CORTISOL 21-ACETATE (CAS# 50-03-3); (M+H)+Cortisol 21-acetateME1974465744-15.797404.2162
CORTISOL 21-ACETATE (CAS# 50-03-3); (M+NA)+Cortisol 21-acetateME1974475744-15.74404.2202
CHOLATE (CAS# 81-25-4); (2M+H)+[-H2O]Cholic acidME197431221493-20.405408.2856
CHOLATE (CAS# 81-25-4); (2M+NA)+Cholic acidME197432221493-20.398408.2868
CHOLATE (CAS# 81-25-4); (2M+H)+Cholic acidME197430221493-20.405408.2876
CHOLATE (CAS# 81-25-4); (M+NA)+Cholic acidME197433221493-20.403408.2883
SQUALENE (CAS# 111-02-4); (M+K)+SqualeneME1976625280370-24.379410.3939
ADENOSINE 5'-PHOSPHOSULFATE (CAS# 485-84-7); (M+NA...Adenosine phosphosulfateME19739310238-0.964427.0186
GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+NA)+Glycochenodeoxycholic acidME1975059548796-20.388449.3144
PHYLLOQUINONE (CAS# 84-80-0); (M+H)+PhylloquinoneME1976274812-26.041450.3526
GLYCOCHOLATE (CAS# 475-31-0); (M+NA)+Glycocholic acidME19750610140-18.839465.3088
LOPERAMIDE (CAS# 34552-83-5); (M+H)+LoperamideME1975583955-14.935476.2215
18:0 LYSO-PE (CAS# 69747-55-3); (M+NA)+LPE 18:0ME1973239547068-22.444481.3132
18:0 LYSO-PE (CAS# 69747-55-3); (M+H)+LPE 18:0ME1973229547068-22.514481.3137
18:0 LYSO-PE (CAS# 69747-55-3); (2M+NA)+LPE 18:0ME1973219547068-22.407481.3216
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+Taurolithocholic acidME197673439763-21.868483.2991
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+NA)+Taurolithocholic acidME197674439763-21.673483.3024
16:0 LYSO PC (CAS# 17364-16-8); (M+H)+LPC 16:0ME197318460602-22.283495.3318
16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+LPC 16:0ME197319460602-22.286495.3343
BIS-GAMMA-GLUTAMYLCYSTINE (CAS# 23052-19-9); (M+H)...Bis-gamma-glutamylcystineME19742190657696-1.047498.1093
TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+NA)+Taurochenodeoxycholic acidME197670387316-20.211499.293
TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+H)+[-H2...Taurochenodeoxycholic acidME197669387316-20.483499.298
RAFFINOSE (CAS# 512-69-6); (M+NA)+RaffinoseME197642439242-0.721504.1687
TAUROCHOLATE (CAS# 81-24-3); (M+H)+[-H2O]Taurocholic acidME1976716675-18.264515.2889
TAUROCHOLATE (CAS# 81-24-3); (M+NA)+Taurocholic acidME1976726675-18.209515.2911
20:0 LYSO PC (CAS# 108341-80-6); (M+H)+LPC 20:0ME19733524779473-23.107551.3905
20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+LPC 20:0ME19733624779473-23.061551.3994
BILIVERDIN (CAS# 114-25-0); (M+H)+BiliverdinME1974185280353-18.681582.2489
BILIRUBIN (CAS# 635-65-4); (M+H)+[-H2O]BilirubinME1974175280352-11.539584.2662
TRIMETHYLAMINE (CAS# 75-50-3); (M+H)+TrimethylamineME1976871146-0.95259.074
UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+H)+UDP-N-acetylglucosamineME197693445675-1.605607.087
GLUTATHIONE (CAS# 27025-41-8); (M+H)+GlutathioneME197500124886-1.364612.1518
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+H)+Oxidized glutathioneME19761565359-1.364612.1519
GLUTATHIONE (CAS# 27025-41-8); (M+H2)+2GlutathioneME197501124886-1.371612.1545
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+2H)+2Oxidized glutathioneME19761465359-1.371612.1545
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 4...-ME19742546891735-23.509643.4973
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 4...-ME19742446891735-23.337643.4994
STACHYOSE (CAS# 54261-98-2); (M+NA)+StachyoseME197663439531-0.723666.223
NICOTINIC ACID ADENINE DINUCLEOTIDE PHOSPHATE (CAS...NAADPME19760252942300-1.611744.0645
GLYCINE (CAS# 56-40-6); (M+H)+GlycineME197504750-0.80675.0322
16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+PC 16:0_18:0ME19732018631368-25.741761.5969
THYROXINE (CAS# 51-48-9); (M+H)+ThyroxineME1976825819-16.279776.6925
24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+NA)+SM 18:1;O2/24:0ME19733744260127-27.958814.6905
CYCLOPENTANONE (CAS# 120-92-3); (2M+K)+CyclopentanoneME1974548452-3.41484.0581
GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+H)+gamma-ButyrolactoneME1974907302-2.06586.0374
2-METHYLPROPANAL OXIME (CAS# 151-00-8); (M+H)+[-H2...2-Methylpropanal oximeME1973349023-0.72887.0689
BETA-ALANINE (CAS# 107-95-9); (M+H)+beta-AlanineME197412239-0.70789.048
SARCOSINE (CAS# 107-97-1); (M+H)+SarcosineME1976511088-0.70789.048
ALANINE (CAS# 56-41-7); (M+H)+AlanineME1973975950-1.01889.0481
GLYCERALDEHYDE (CAS# 367-47-5); (2M+H)+[-H2O]GlyceraldehydeME19750279014-1.29390.0309
GLYCERALDEHYDE (CAS# 367-47-5); (2M+NA)+[-H2O]GlyceraldehydeME19750379014-1.65890.0317
3-HYDROXYPROPANOATE (CAS# 503-66-2); (M+NA)+Hydroxypropionic acidME19734968152-0.99190.0323


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