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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
16:0-18:0 PC (CAS# 59403-51-9); (M+CL)-PC 16:0_18:0ME20488518631368-25.564761.5999
16:0-18:0 PC (CAS# 59403-51-9); (M+HCOO)-PC 16:0_18:0ME20488618631368-25.714761.5929
16:0 LYSO PC (CAS# 17364-16-8); (M+CL)-LPC 16:0ME204883460602-22.234495.3369
16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)-LPC 16:0ME204884460602-22.225495.333
18:0 LYSO-PE (CAS# 69747-55-3); (M-H)-LPE 18:0ME2048879547068-22.699481.3173
1-METHYLADENOSINE (CAS# 15763-06-1); (M+CL)-1-MethyladenosineME20488127476-3.287281.111
1-METHYLURIC ACID (CAS# 708-79-2); (M-H)-1-Methyluric acidME20488269726-2.238182.0427
20:0 LYSO PC (CAS# 108341-80-6); (M+HCOO)-LPC 20:0ME20489724779473-22.883551.3963
24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+HCOO)-SM 18:1;O2/24:0ME20489844260127-28.146814.6953
2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOSYLAMINE (CAS# 422...N-Acetyl-beta-glucosaminylamineME20488946779877-0.608220.105
2-AMINOETHYL DIHYDROGEN PHOSPHATE (CAS# 1071-23-4 ...PhosphoethanolamineME2048901015-0.692141.0187
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+CL)-2-Deoxy-glucoseME204891439268-0.823164.0672
2'-DEOXYINOSINE (CAS# 890-38-0); (M+CL)-DeoxyinosineME20488865058-1.806252.0874
2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (...2-Hydroxy-3-methylbutyric acidME204892853180-3.539118.0635
2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-...2-Hydroxy-4-(methylthio)butanoic acidME20489311427-3.403150.0336
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)-2-Methylglutaric acidME20489412046-3.609146.0585
2-METHYLMALEATE (CAS# 498-23-7); (M-H)-Citraconic acidME204895643798-1.72130.027
2-OXOADIPATE (CAS# 3184-35-8); (M-H)-Oxoadipic acidME20489671-1.572160.0368
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)...Hydroxyphenyllactic acidME2049009378-3.838182.058
3'-CMP (CAS# 63-37-6); (M-H)-3'-CMPME20489966535-0.789323.0546
3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M-H)-3-DehydroshikimateME204901439774-0.816172.0384
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)...3-Hydroxymethylglutaric acidME2049021662-1.646162.0525
3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M-H)-3-Hydroxyphenylacetic acidME20490312122-7.927152.0468
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)-Methylglutaric acidME20490412284-3.609146.0585
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)-3-Methyladipic acidME20490512292-5.762160.0737
3-PHOSPHOGLYCERATE (CAS# ); (M-H)-3-Phosphoglyceric acidME204906439183-0.771185.9942
3-SULFINO-L-ALANINE (CAS# 1115-65-7); (M-H)-3-Sulfino-alanineME204907109-0.704153.0086
4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M-H)-Paracetamol sulfateME20490883939-2.391231.0198
4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC AC...Kynurenic acidME2049093845-4.981189.0414
4-HYDROXYBENZOATE (CAS# 99-96-7); (M-H)-4-Hydroxybenzoic acidME204910135-4.08138.0313
4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)-KetoleucineME20491170-4.774130.0632
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)-KetoleucineME20491270-4.774130.0632
4-NITROBENZOIC ACID (CAS# 62-23-7); (M-H)-4-Nitrobenzoic acidME204913101532566-8.488167.0218
4-NITROCATECHOL (CAS# 3316-09-4); (M-H)-4-NitrocatecholME2049143505109-5.445155.0219
4-NITROPHENOL (CAS# 100-02-7); (M-H)-4-NitrophenolME204915980-7.108139.0271
4-PYRIDOXATE (CAS# 82-82-6); (M-H)-4-Pyridoxic acidME2049166723-1.722183.0524
5-AMINOPENTANOATE (CAS# 660-88-8); (M-H)-5-Aminopentanoic acidME204919138-0.774117.0781
5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M-H)-5-Hydroxy-tryptophanME204920439280-1.792220.0831
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)-5'-MethylthioadenosineME204917439176-4.538297.0902
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+HCOO)-5'-MethylthioadenosineME204918439176-4.539297.0903
5-OXOPROLINE (CAS# 4042-36-8); (M-H)-Pyroglutamic acidME2049217405-1.195129.0428
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)-Pimelic acidME204922385-5.762160.0737
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M-H)-AMPME2049246083-1.227347.065
ADENOSINE (CAS# 58-61-7); (M+HCOO)-AdenosineME20492360961-1.78267.0951
ADIPIC ACID (CAS# 124-04-9 ); (M-H)-Adipic acidME204925196-3.609146.0585
ADPGLUCOSE (CAS# ); (M-H)-ADP-glucoseME20492716500-1.018589.083
ADP-RIBOSE (CAS# ); (M-H)-ADP-riboseME20492633576-0.903559.0702
ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O]AlloseME204928439507-1.646180.0642
ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M...Galactose 1-phosphateME204929123912-0.728260.0297
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)-alpha-Linolenic acidME2049305280934-22.879278.2227
ARACHIDIC ACID (CAS# 506-30-9); (M-H)-Arachidic acidME20493110467-23.445312.3021
ARACHIDONATE (CAS# 506-32-1); (M-H)-Arachidonic acidME204932444899-22.733304.2408
ASPARTATE (CAS# 56-84-8); (M-H)-Aspartic acidME2049335960-0.65133.0369
AZELAIC ACID (CAS# 123-99-9); (M-H)-Azelaic acidME2049342266-10.827188.1051
BEHENIC ACID (CAS# 112-85-6); (M-H)-Behenic acidME2049358215-24.14340.3347
BETA-MALTOSE (CAS# 69-79-4); (2M+CL)-[-H2O]MaltoseME204936439186-0.715342.1142
BETA-MALTOSE (CAS# 69-79-4); (M+CL)-MaltoseME204937439186-0.712342.1172
BETA-MALTOSE (CAS# 69-79-4); (M+HCOO)-MaltoseME204938439186-0.637342.1129
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 4...-ME20493946891735-22.862643.5085
CARNOSINE (CAS# 305-84-0); (M-H)-CarnosineME204940439224-0.629226.1055
CELLOBIOSE (CAS# 528-50-7); (M+CL)-CellobioseME204941294-0.712342.1172
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+HCOO)-Choline phosphateME2049421014-0.81183.0671
CIS-ACONITATE (CAS# 585-84-2); (M-H)-cis-Aconitic acidME204943643757-1.158174.0165
CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)-cis-Vaccenic acidME2049445282761-22.956282.2563
CIS-ZEATIN (CAS# 1637-39-4); (M+CL)-cis-ZeatinME204945688597-3.944219.1126
CIS-ZEATIN (CAS# 1637-39-4); (M-H)-cis-ZeatinME204946688597-3.943219.1127
CITRAMALATE (CAS# 2306-22-1); (M-H)-Citramalic acidME204947441696-1.375148.0366
CITRATE (CAS# 77-92-9); (M-H)-Citric acidME204948311-1.043192.0272
CITRULLINE (CAS# 372-75-8); (M-H)-CitrullineME2049499750-0.744175.094
CMP (CAS# 63-37-6); (M-H)-CMPME2049506131-0.789323.0546
CORTISOL (CAS# 50-23-7); (M+HCOO)-CortisolME2049515754-13.903362.2102
CORTISONE (CAS# 53-06-5); (M+CL)-CortisoneME204952222786-13.477360.1942
CORTISONE (CAS# 53-06-5); (M+HCOO)-CortisoneME204953222786-13.48360.1942
CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+H...Cycloheptanecarboxylic acidME20495415091-10.827142.0996
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+H...CDP-cholineME20495813804-0.707488.1058
CYTIDINE (CAS# 65-46-3); (M+CL)-CytidineME2049556175-0.674243.0843
CYTIDINE (CAS# 65-46-3); (M-H)-CytidineME2049576175-0.618243.0864
CYTIDINE (CAS# 65-46-3); (M+HCOO)-CytidineME2049566175-0.678243.0848
D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)-ArabinoseME20495966308-0.753150.0517
DEHYDROASCORBATE (CAS# 490-83-5); (M-H)-L-Dehydroascorbic acidME204970210328-0.847174.0157
DEHYDROASCORBATE (CAS# 490-83-5); (M+HCOO)-L-Dehydroascorbic acidME204969210328-0.959174.0174
DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)-Deoxycholic acidME204971222528-21.734392.2892
DEOXYCYTIDINE (CAS# 951-77-9); (M+CL)-DeoxycytidineME20497213711-0.894227.0912
DEOXYCYTIDINE (CAS# 951-77-9); (M+HCOO)-DeoxycytidineME20497313711-0.936227.0902
DEOXYGUANOSINE 5'-TRIPHOSPHATE (CAS# 2564-35-4); (...dGTPME20497465103-3.733506.9966
DEOXYURIDINE (CAS# 951-78-0); (M+CL)-DeoxyuridineME20497513712-1.646228.0766
DEOXYURIDINE (CAS# 951-78-0); (M-H)-DeoxyuridineME20497613712-1.683228.0748
DEPHOSPHO-COA (CAS# 3633-59-8); (M-H)-3'-Dephospho-CoAME204977444485-3.772687.1486
D-GALACTOSAMINE (CAS# 7535-00-4); (M+CL)-GalactosamineME2049603034366-0.624179.0783
DGDP (CAS# 653-63-4); (M-H)-dGDPME204978439220-0.983427.0274
D-GLUCOSAMINE (CAS# 3416-24-8); (M+CL)-GlucosamineME204961439213-0.624179.0783
D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M-H)-Glucose 6-phosphateME2049625958-0.746260.0311
DGMP (CAS# 902-04-5); (M-H)-dGMPME2049796994968-1.344347.065
D-LYXOSE (CAS# 1114-34-7); (M+CL)-LyxoseME20496365550-0.691150.0516
D-LYXOSE (CAS# 1114-34-7); (M-H)-LyxoseME20496565550-0.72150.0514
D-LYXOSE (CAS# 1114-34-7); (M+HCOO)-LyxoseME20496465550-0.753150.0518
DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)-Docosahexaenoic acidME204980445580-22.721328.2411
D-ORNITHINE (CAS# 348-66-3); (M-H)-D-OrnithineME2049666262-0.617132.0891
D-PSICOSE (CAS# 551-68-8); (M+CL)-PsicoseME20496790008-0.71180.0617
D-TAGATOSE (CAS# 87-81-0); (M+CL)-D-TagatoseME20496890008-0.71180.0617
EDTA (CAS# 60-00-4); (M-H)-Edetic acidME2049816049-1.145292.0904
ELAIDIC ACID (CAS# 112-79-8); (M-H)-Elaidic acidME204982637517-22.956282.2563
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)-24-epi-BrassinolideME204983115196-19.893480.3464
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)...24-epi-BrassinolideME204984115196-19.892480.3466
ETHANOLAMINE PHOSPHATE (CAS# 1071-23-4); (M-H)-PhosphoethanolamineME2049851015-0.711141.0187
ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)-Ethylmalonic acidME20498611756-2.578132.0418
FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M-H)...FADME204987643975-6.321785.1577
FOLIC ACID (CAS# 59-30-3); (M-H)-Folic acidME2049886037-5.944441.1403
FRUCTOSE (CAS# 57-48-7); (M+CL)-FructoseME2049895984-0.71180.0617
FRUCTOSE (CAS# 57-48-7); (M+HCOO)-FructoseME2049905984-0.692180.0624
FUMARATE (CAS# 110-17-8); (M-H)-Fumaric acidME204991444972-1.258116.0112
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M-H)...gamma-GlutamylcysteineME204992123938-0.708250.0647
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)-gamma-Linolenic acidME2049935280933-22.879278.2229
GDPMANNOSE (CAS# ); (M-H)-GDP-mannoseME20499418396-0.86605.0766
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)-Gibberellin A3ME2049956466-8.579346.1411
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)-Gibberellin A3ME2049966466-8.582346.1419
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)-Gibberellin A3ME2049976466-8.58346.1423
GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O]Glucaric acidME20499833037-0.789210.0373
GLUCONIC ACID (CAS# 526-95-4); (M-H)-Gluconic acidME20499910690-0.739196.0575
GLUCOSE 1-PHOSPHATE (CAS# 59-56-3); (M-H)-Glucose 1-phosphateME20500365533-0.728260.0298
GLUCOSE (CAS# 50-99-7); (2M+CL)-[-H2O]GlucoseME2050005793-0.719180.0647
GLUCOSE (CAS# 50-99-7); (2M+HCOO)-[-H2O]GlucoseME2050015793-0.598180.0617
GLUCOSE (CAS# 50-99-7); (M+CL)-GlucoseME2050025793-0.71180.0617
GLUCURONIC ACID (CAS# 6556-12-3); (M+CL)-Glucuronic acidME20500494715-0.759194.0428
GLUCURONIC ACID (CAS# 6556-12-3); (M-H)-Glucuronic acidME20500594715-0.683194.0415
GLUTAMATE (CAS# 56-86-0); (M-H)-Glutamic acidME20500633032-0.662147.0521
GLUTAMINE (CAS# 56-85-9); (M-H)-GlutamineME2050075961-0.637146.0683
GLUTARATE (CAS# 110-94-1); (M-H)-Glutaric acidME205008743-2.061132.0415
GLUTATHIONE (CAS# 27025-41-8); (M-H)-GlutathioneME205009124886-1.372612.1533
GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O]GlyceraldehydeME20501079014-1.64690.0315
GLYCEROL 2-PHOSPHATE (CAS# ); (M-H)-sn-Glycero-2-phosphateME2050112526-0.691172.0128
GLYCINE (CAS# 56-40-6); (M-H)-GlycineME205012750-0.65575.0318
GLYCOCHOLATE (CAS# 475-31-0); (M-H)-Glycocholic acidME20501310140-18.95465.3091
GUANOSINE 5'-DIPHOSPHO-BETA-L-FUCOSE (CAS# 0); (M-...-ME205015451-1.018589.083
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M-H)-GMPME2050166804-0.991363.0563
GUANOSINE (CAS# 118-00-3); (M-H)-GuanosineME2050146802-1.854283.091
HEPTADECANOATE (CAS# 506-12-7); (M-H)-Margaric acidME20501710465-23.012270.256
HEXACOSANOIC ACID (CAS# 506-46-7); (M-H)-Cerotic acidME20501810469-25.724396.3946
HIPPURATE (CAS# 495-69-2); (M-H)-Hippuric acidME205019464-4.853179.058
HOMOSERINE (CAS# 672-15-1); (M-H)-HomoserineME20502012647-0.631119.0581
HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)-Hyodeoxycholic acidME2050215283820-22.894392.2956
HYPOXANTHINE (CAS# 68-94-0); (M-H)-HypoxanthineME205022790-1.129136.0378
INOSINE (CAS# 58-63-9); (M-H)-InosineME2050236021-1.842268.0812
ISOCITRATE (CAS# 320-77-4); (M-H)-Isocitric acidME2050245318532-0.798192.0257
ISOLEUCINE (CAS# 73-32-5); (M-H)-IsoleucineME2050256306-1.573131.0945
ITACONATE (CAS# 97-65-4); (M-H)-Itaconic acidME205026811-1.656130.027
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (2M-H)-Jasmonic acidME2050275281166-13.236210.1255
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M-H)-Jasmonic acidME2050285281166-13.238210.1258
KYNURENINE (CAS# 343-65-7); (M-H)-KynurenineME205029161166-2.231208.0839
L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)-2-Aminobenzoic acidME205039227-5.407138.0448
LACTOSE (CAS# 63-42-3); (M+CL)-LactoseME205040440995-0.712342.1172
LACTOSE (CAS# 63-42-3); (M-H)-LactoseME205041440995-0.803342.1187
L-ALLOTHREONINE (CAS# 28954-12-3); (M-H)-AllothreonineME20503099289-0.635119.0581
L-ARGININE (CAS# 74-79-3); (M-H)-ArginineME2050316322-0.63174.112
L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (...-ME20503216217579-0.619176.1054
LEUCINE (CAS# 328-39-2); (M-H)-LeucineME2050426106-1.57131.0945
LEUKOTRIENE B4 (CAS# 71160-24-2); (M-H)-LTB4ME2050435280492-20.547336.2296
L-GULONATE (CAS# 6322-07-2); (M+CL)+[-H2O]Gulonic acidME205033152304-0.705196.0592
L-GULONATE (CAS# 6322-07-2); (M-H)-Gulonic acidME205034152304-0.739196.0575
L-HISTIDINE (CAS# 71-00-1); (M-H)-HistidineME2050356274-0.631155.0691
LIGNOCERIC ACID (CAS# 557-59-5); (M-H)-Lignoceric acidME20504411197-24.804368.3653
LINOLEATE (CAS# 60-33-3); (M-H)-Linoleic acidME2050455280450-22.756280.2409
L-ORNITHINE (CAS# 70-26-8); (M-H)-OrnithineME2050366262-0.617132.0892
L-RHAMNOSE (CAS# 10030-85-0); (M+CL)-RhamnoseME20503725310-0.823164.0672
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)-TryptophanME20503816217285-3.677206.0845
LUMICHROME (CAS# 1086-80-2); (M-H)-LumichromeME2050465326566-11.019242.0809
LYSINE (CAS# 56-87-1); (M-H)-LysineME2050475962-0.59146.1052
MALATE (CAS# 97-67-6); (M-H)-Malic acidME205049222656-0.8134.0212
MALATE (CAS# 97-67-6); (M-H)+[-H2O]Malic acidME205048222656-0.768134.0218
MALEAMATE (CAS# 557-24-4); (M-H)-MaleamateME2050505280451-0.639115.0274
MALEIC ACID (CAS# 110-16-7); (M-H)-Maleic acidME205051444266-1.125116.011
MALTOSE (CAS# 69-79-4); (M+CL)-MaltoseME205052439186-0.712342.1172
MALTOSE (CAS# 69-79-4); (M+HCOO)-MaltoseME205053439186-0.627342.1129
MANDELIC ACID (CAS# 611-71-2); (M-H)-Mandelic acidME20505411914-6.636152.0471
MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M-H)-Mannose 6-phosphateME205055439198-0.728260.0298
MELIBIOSE (CAS# 585-99-9); (M+CL)-MelibioseME205056440658-0.712342.1172
MELIBIOSE (CAS# 585-99-9); (M+HCOO)-MelibioseME205057440658-0.637342.1129
METHIONINE (CAS# 63-68-3); (M-H)-MethionineME2050586137-1.027149.0505
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+CL)...Methyl beta-D-galactosideME20505994214-0.828194.0796
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+HCO...Methyl beta-D-galactosideME20506094214-0.822194.0774
METHYLMALONATE (CAS# 516-05-2); (M-H)-Methylmalonic acidME205061487-1.32118.0267
MEVALONIC ACID (CAS# 674-26-0); (M-H)-Mevalonic acidME205062439230-1.644148.0723
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)-Monomethyl glutaric acidME20506373917-3.609146.0585
MYRISTIC ACID (CAS# 544-63-8); (M-H)-Myristic acidME20506411005-22.491228.2091
MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)-Myristoleic acidME2050655281119-21.898226.1928
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+CL)-N-Acetyl-D-glucosamineME205066446101-0.696221.0886
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M-H)-N-Acetylglutamic acidME205068185-1.319189.0632
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)-N-AcetylmethionineME205069448580-4.11191.0612
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M-H)-N-AcetylserineME20507065249-0.672147.0521
N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+CL)-N-Acetyl-mannosamineME20506753477792-0.696221.0886
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+CL)-N-Acetyl-D-galactosamineME20507535717-0.696221.0886
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)-N-AcetylalanineME20507188064-1.527131.0577
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M-H)-N-Acetylaspartic acidME20507265065-0.661175.0464
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M-H)-N-AcetylleucineME20507375619-7.227173.1042
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M-H)-N-AcetylphenylalanineME20507474839-7.795207.0896
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)-N-Acetylneuraminic acidME205076439197-0.642309.1061
NAD (CAS# 53-84-9); (M-H)-NAD+ME2050825893-1.04663.1094
N-AMIDINO-L-ASPARTATE (CAS# 6133-30-8); (M+CL)-Guanidinosuccinic acidME205077439918-0.691175.0576
N-CYCLOHEXYLSULFAMIC ACID (CAS# 100-88-9); (2M-H)-Cyclamic acidME2050787533-4.301179.0608
NERVONIC ACID (CAS# 506-37-6); (M-H)-Nervonic acidME2050835281120-24.212366.3501
NICOTINATE (CAS# 59-67-6); (M-H)-Nicotinic acidME205084938-1.139123.0318
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M-H)-N-Methyl-D-aspartic acidME2050794376-0.662147.0521
N-NITROSODIETHANOLAMINE (CAS# 1116-54-7); (M+CL)-N-NitrosodiethanolamineME20508014223-0.664134.0691
N-OLEOYLGLYCINE (CAS# 2601-90-3); (M+CL)-N-Oleoyl glycineME2050816436908-22.53339.2765
NORLEUCINE (CAS# 327-57-1); (M-H)-NorleucineME20508521236-1.584131.0945
OLEIC ACID (CAS# 112-80-1); (M-H)-Oleic acidME205090445639-22.956282.2563
OMEPRAZOLE (CAS# 73590-58-6); (M-H)-OmeprazoleME2050914594-11.13345.1165
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M-H)+DL-O-PhosphoserineME205086106-0.764185.0101
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (M-H)-DL-O-PhosphoserineME205087106-0.787185.0083
O-PHOSPHOSERINE (CAS# 407-41-0); (M-H)-DL-O-PhosphoserineME20508868841-0.787185.0083
OPHTHALMIC ACID (CAS# 495-27-2); (M-H)-Ophthalmic acidME2050927018721-1.244289.1271
O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M-H)-o-SuccinylhomoserineME205089439406-0.709219.0722
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-2H)-2Oxidized glutathioneME20509365359-1.284612.1503
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-H)-Oxidized glutathioneME20509465359-1.372612.1533
PALATINOSE (CAS# 343336-76-5); (M+CL)-PalatinoseME205095439559-0.712342.1172
PALATINOSE (CAS# 343336-76-5); (M+HCOO)-PalatinoseME205096439559-0.637342.1129
PALMITATE (CAS# 57-10-3); (M-H)-Palmitic acidME205097985-22.88256.2404
PALMITOLEIC ACID (CAS# 373-49-9); (M-H)-Palmitoleic acidME205098445638-22.632254.225
PANTOTHENATE (CAS# 79-83-4); (M+CL)-Pantothenic acidME2050996613-3.299219.1109
PANTOTHENATE (CAS# 79-83-4); (M-H)-Pantothenic acidME2051006613-3.303219.1113
PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)-Phenyl acetateME205101999-3.837136.0525
PHENYLALANINE (CAS# 63-91-2); (M-H)-PhenylalanineME2051026140-2.554165.0791
PHENYLPYRUVATE (CAS# 156-06-9); (M-H)-Phenylpyruvic acidME205103997-5.376164.0463
PHOSPHOCREATINE (CAS# 67-07-2); (M-H)-PhosphocreatineME2051049548602-0.837211.0344
PHOSPHOENOLPYRUVATE (CAS# 138-08-9); (M-H)-Phosphoenolpyruvic acidME2051051005-1.339167.9826
PHYTANATE (CAS# 14721-66-5); (M-H)-Phytanic acidME20510610380830-23.289312.302
PICOLINIC ACID (CAS# 98-98-6); (M-H)-Picolinic acidME2051071018-1.111123.0319
PINITOL (CAS# 10284-63-6); (M+CL)-PinitolME205108164619-0.81194.0796
PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (...-ME20510983228-0.566162.0995
PROPENOATE (CAS# 79-10-7); (M-H)-Acrylic acidME2051106581-1.13272.0218
PROSTAGLANDIN E2 (CAS# 363-24-6); (M-H)-PGE2ME2051115280360-16.865352.2241
PTERIN (CAS# 2236-60-4); (M-H)-PterinME20511273000-1.513163.051
PYRIDOXAL PHOSPHATE (CAS# 853645-22-4); (M-H)-Pyridoxal 5'-phosphateME2051131051-1.334247.0256
PYRIDOXINE (CAS# 65-23-6); (M-H)-PyridoxineME2051141054-1.187169.0725
PYRUVATE (CAS# 127-17-3); (M-H)-Pyruvic acidME2051151060-0.75188.0157
RAFFINOSE (CAS# 512-69-6); (M+CL)-RaffinoseME205116439242-0.709504.1657
RAFFINOSE (CAS# 512-69-6); (M+HCOO)-RaffinoseME205117439242-0.72504.1643
RETINOATE (CAS# 302-79-4); (M-H)-Retinoic acidME205118444795-22.318300.2112
RIBOFLAVIN (CAS# 83-88-5); (M+CL)-RiboflavinME205119493570-7.694376.1381
RIBOFLAVIN (CAS# 83-88-5); (M-H)-RiboflavinME205121493570-7.694376.1399
RIBOFLAVIN (CAS# 83-88-5); (M+HCOO)-RiboflavinME205120493570-7.688376.1402
RIBOSE 5-PHOSPHATE (CAS# 4300-28-1); (M-H)-Ribose 5-phosphateME205123439167-0.775230.0197
RIBOSE (CAS# 50-69-1); (M+CL)-RiboseME2051225779-0.691150.0516
(S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROP...MimosineME204878440473-0.859198.065
(S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-...3-Methyl-2-oxovaleric acidME20487947-4.365130.0632
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+CL)-S-AdenosylhomocysteineME205124439155-1.448384.1231
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)-S-AdenosylhomocysteineME205125439155-1.559384.1223
SALICYLATE (CAS# 69-72-7); (M-H)-Salicylic acidME205127338-8.336138.0319
(-)-SALSOLINOL (CAS# 27740-96-1); (M+CL)-SalsolinolME2048777157331-1.434179.0952
S-CARBOXYMETHYL-L-CYSTEINE (CAS# 638-23-3); (M-H)-S-Carboxymethyl-cysteineME205126193653-0.8179.0236
(S)-DIHYDROOROTATE (CAS# 5988-19-2); (M-H)-4,5-Dihydroorotic acidME2048801149667-0.775158.0326
SEBACIC ACID (CAS# 111-20-6); (M-H)-Sebacic acidME2051285192-13.046202.1208
SERINE (CAS# 56-45-1); (M-H)-SerineME205129617-0.633105.0431
STACHYOSE (CAS# 54261-98-2); (M+CL)-StachyoseME205130439531-0.713666.2198
STACHYOSE (CAS# 54261-98-2); (M-H)-StachyoseME205131439531-0.8666.217
STEARATE (CAS# 57-11-4); (M-H)-Stearic acidME2051325281-23.214284.2716
SUBERIC ACID (CAS# 505-48-6); (M-H)-Suberic acidME20513310457-8.332174.089
SUCCINATE (CAS# 110-15-6); (M-H)-Succinic acidME2051341110-1.311118.0267
SUCROSE (CAS# 57-50-1); (M+CL)-SucroseME2051355988-0.712342.1172
SUCROSE (CAS# 57-50-1); (M+HCOO)-SucroseME2051365988-0.637342.1129
SULFADIMETHOXINE (CAS# 122-11-2); (M-H)-SulfadimethoxineME2051375323-9.385310.0738
TAURINE (CAS# 107-35-7); (M-H)-TaurineME2051381123-0.653125.0143
THREONINE (CAS# 72-19-5); (M+HCOO)-[-H2O]ThreonineME2051396288-0.676119.0572
THROMBOXANE B2 (CAS# 54397-85-2); (M-H)-[-H2O]TXB2ME2051405283137-16.865370.2346
THYMIDINE (CAS# 50-89-5); (M+CL)-ThymidineME2051415789-2.64242.0893
TRANS-ACONITATE (CAS# 4023-65-8); (M-H)-trans-Aconitic acidME205142444212-1.158174.0165
TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)-trans-Vaccenic acidME2051435281127-22.956282.2563
TRIACONTANOIC ACID (CAS# 506-50-3); (M-H)-Melissic acidME20514410471-28.853452.4571
TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-1,2,3-Propanetricarboxylic acidME20514514925-1.126176.0319
TRICOSANOIC ACID (CAS# 2433-96-7); (M-H)-Tricosylic acidME20514617085-24.441354.3499
TRYPTOPHAN (CAS# 73-22-3); (M-H)-TryptophanME2051476305-3.678204.0892
TYROSINE (CAS# 60-18-4); (M-H)-TyrosineME2051486057-1.356181.0737
UDP-GALACTOSE (CAS# 2956-16-3); (M-H)-UDP-galactoseME20514944134987-1.54566.0563
UDP-GLUCOSE (CAS# 133-89-1); (M-H)-UDP-glucoseME20515053477679-1.568566.0561
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M-H)-UDP-N-acetylgalactosamineME20515223724461-0.812607.0821
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M-H)+[-H2O]UDP-N-acetylgalactosamineME20515123724461-0.785607.0791
UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M-H)-UDP-N-acetylglucosamineME205153445675-1.519607.083
URATE (CAS# 69-93-2); (M-H)-Uric acidME2051541175-1.016168.0282
URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M-H)-UMPME2051586030-0.917324.0387
URIDINE (CAS# 58-96-8); (M+CL)-UridineME2051556029-1.337244.0703
URIDINE (CAS# 58-96-8); (M-H)-UridineME2051576029-1.371244.0691
URIDINE (CAS# 58-96-8); (M+HCOO)-UridineME2051566029-1.252244.0694
UROCANATE (CAS# 104-98-3); (M-H)-Urocanic acidME205159736715-0.95138.0425
VALINE (CAS# 72-18-4); (M-H)-ValineME2051606287-0.774117.0781
XANTHINE (CAS# 69-89-6); (M-H)-XanthineME2051611188-1.297152.0331
XANTHOSINE (CAS# 146-80-5); (M-H)-XanthosineME20516264959-2.321284.0761
XYLOSE (CAS# 58-86-6); (M+HCOO)-XyloseME205163135191-0.715150.0518
ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)-trans-ZeatinME205164449093-3.944219.1126
ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)-trans-ZeatinME205165449093-3.943219.1126


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
1-(4-HYDROXYPHENYL)-2-AMINOETHANOL (CAS# 104-14-3)...-ME2051684581-0.51153.0781
16:0-18:0 PC (CAS# 59403-51-9); (M+H)+PC 16:0_18:0ME20517718631368-25.316761.5873
16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+PC 16:0_18:0ME20517818631368-25.533761.5873
16:0 LYSO PC (CAS# 17364-16-8); (M+H)+LPC 16:0ME205175460602-22.317495.3307
16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+LPC 16:0ME205176460602-22.255495.3335
18:0 LYSO-PE (CAS# 69747-55-3); (2M+H)+LPE 18:0ME2051799547068-22.966481.317
18:0 LYSO-PE (CAS# 69747-55-3); (M+H)+LPE 18:0ME2051809547068-22.715481.3197
18:0 LYSO-PE (CAS# 69747-55-3); (M+NA)+LPE 18:0ME2051819547068-22.442481.3201
1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8...1-Aminocyclopropanecarboxylic acidME2051695460234-0.846101.0481
1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+1-MethyladenosineME20517027476-3.059281.1127
1-METHYLNICOTINAMIDE (CAS# ); M+1-Methyl nicotinamideME205171457-0.665137.0716
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+[-H2O...MG 18:1ME2051725283468-22.92356.2895
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+MG 18:1ME2051735283468-22.738356.2942
1-PHENYLETHANOL (CAS# 1445-91-6); (M+H)+[-H2O]1-PhenylethanolME2051747409-2.923122.0732
20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+LPC 20:0ME20518924779473-23.085551.3984
24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+H)+SM 18:1;O2/24:0ME20519044260127-28.141814.6915
24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+NA)+SM 18:1;O2/24:0ME20519144260127-28.028814.6904
25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+H)+[-H2...25-HydroxycholesterolME20519265094-22.913402.3476
25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+NA)+25-HydroxycholesterolME20519365094-22.658402.3507
(2-AMINOETHYL)PHOSPHONATE (CAS# 2041-14-7); (M+H)+CiliatineME205166339-1.06125.025
2'-DEOXYINOSINE (CAS# 890-38-0); (2M+H)+DeoxyinosineME20518265058-2.096252.0875
2'-DEOXYINOSINE (CAS# 890-38-0); (M+H)+DeoxyinosineME20518365058-2.108252.088
2'-DEOXYINOSINE (CAS# 890-38-0); (M+NA)+DeoxyinosineME20518465058-2.101252.0869
2-(DIPHENYLMETHOXY)-N-METHYLETHYLAMINE (CAS# 17471...-ME20518540791-10.841241.1464
2-HYDROXYPYRIDINE (CAS# 142-08-5); (M+H)+2-HydroxypyridineME2051868871-1.72895.0373
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+NA)+2-Methylglutaric acidME20518712046-3.584146.0588
2-METHYLPROPANAL OXIME (CAS# 151-00-8); (M+H)+[-H2...2-Methylpropanal oximeME2051889023-0.79387.069
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+NA...Hydroxyphenyllactic acidME2051959378-3.857182.0566
3-AMINO-4-HYDROXYBENZOIC ACID (CAS# 1571-72-8); (M...3-Amino-4-hydroxybenzoic acidME20519665083-1.222153.0419
3-AMINOISOBUTANOATE (CAS# 144-90-1); (M+H)+[-H2O]3-Aminoisobutanoic acidME20519764956-1.839103.0635
3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2...3beta-Hydroxy-5alpha-pregnan-20-oneME20520392787-20.803318.2556
3'-CMP (CAS# 63-37-6); (M+H)+3'-CMPME20519466535-0.767323.0523
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+H)...3-Hydroxymethylglutaric acidME2051981662-1.692162.0542
3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M+H)+[-H2O...3-HydroxybenzaldehydeME205199101-4.857122.037
3-METHOXYTYROSINE (CAS# 4214-13-5); (M+H)+3-MethoxytyrosineME2052009307-2.037211.0835
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+NA)+Methylglutaric acidME20520112284-3.583146.0588
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+3-Methyladipic acidME20520212292-5.76160.0747
4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+4-Acetamidobutanoic acidME20520418189-1.845145.0739
4-AMINOBENZOATE (CAS# 150-13-0); (M+H)+p-Aminobenzoic acidME205205978-2.864137.0474
4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC AC...Kynurenic acidME2052063845-4.96189.0428
4-HYDROXY-3-METHOXYPHENYLGLYCOL (CAS# 67423-45-4);...VanylglycolME205207688030-2.189184.0735
4-HYDROXY-L-PROLINE (CAS# 2584-71-6); (M+H)+cis-4-HydroxyprolineME205208440015-0.647131.0586
4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M+H)+4-Hydroxyphenyl acetateME205209127-4.668152.0461
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M+NA)...KetoleucineME20521070-4.682130.0639
5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)...LathosterolME20522065728-24.648386.3555
5-AMINOLEVULINATE (CAS# 106-60-5); (M+H)+5-Amino-levulinic acidME205213137-0.647131.0586
5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+5-Aminopentanoic acidME205214138-0.729117.0792
5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+H)+5-Hydroxyindoleacetic acidME2052151826-4.107191.06
5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M+H)+5-Hydroxy-tryptophanME205216439280-1.819220.0864
5-METHYLTETRAHYDROFOLATE (CAS# 134-35-0); (M+H)+5-Methyl-THFME2052179825434-3.702459.1866
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+5'-MethylthioadenosineME205211439176-4.56297.0902
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+NA)+5'-MethylthioadenosineME205212439176-4.563297.09
5-OXOPROLINE (CAS# 4042-36-8); (M+H)+Pyroglutamic acidME2052187405-1.184129.0429
5-OXOPROLINE (CAS# 4042-36-8); (M+NA)+Pyroglutamic acidME2052197405-1.204129.0434
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+Pimelic acidME205221385-5.766160.0747
ABRINE (CAS# 526-31-8); (M+H)+N(alpha)-Methyl-tryptophanME205222160511-3.595218.1071
ACETYLCHOLINE (CAS# 51-84-3); M+AcetylcholineME205223187-3.923146.1168
ADENINE (CAS# 73-24-5); (M+H)+AdenineME205224190-0.716135.0545
ADENOSINE 5'-DIPHOSPHATE (CAS# 58-64-0); (M+H)+ADPME2052256022-1.036427.0301
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+AMPME2052266083-1.095347.0646
ADENOSINE 5'-PHOSPHOSULFATE (CAS# 485-84-7); (M+NA...Adenosine phosphosulfateME20522710238-1.107427.0235
ADIPIC ACID (CAS# 124-04-9 ); (M+NA)+Adipic acidME205228196-3.583146.0588
ADPGLUCOSE (CAS# ); (M+H)+ADP-glucoseME20523116500-0.99589.0836
ADP-RIBOSE (CAS# ); (M+H)+ADP-riboseME20522933576-0.935559.0714
ADP-RIBOSE (CAS# ); (M+H)+[-H2O]ADP-riboseME20523033576-1.01559.0727
AHBA (CAS# 76045-71-1); (M+H)+3-Amino-5-hydroxybenzoic acidME205232127115-1.222153.0419
ALANINE (CAS# 56-41-7); (2M+H)+[-H2O]AlanineME2052335950-1.23889.048
ALANINE (CAS# 56-41-7); (M+H)+AlanineME2052345950-1.45489.0472
ALLOSE (CAS# 2595-97-3); (M+H)+[-H2O]AlloseME205235439507-1.691180.0647
ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M...Galactose 1-phosphateME205236123912-0.651260.0287
ALPHA-KETO-GLUTARATE (CAS# 328-50-7); (M+H)+[-H2O]2-Oxoglutaric acidME20523751-0.967146.0206
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+NA)+alpha-Linolenic acidME2052385280934-22.805278.2242
ANDROSTERONE (CAS# 53-41-8); (M+NA)+AndrosteroneME2052395879-19.853290.2245
ANTHRANILATE (CAS# 118-92-3); (M+H)+2-Aminobenzoic acidME205240227-4.998137.0473
ARACHIDIC ACID (CAS# 506-30-9); (M+NA)+Arachidic acidME20524110467-23.225312.3023
ASCORBATE (CAS# 50-81-7); (M+H)+[-H2O]Vitamin CME20524254670067-1.145176.0309
ASPARTATE (CAS# 56-84-8); (M+H)+Aspartic acidME2052435960-0.69133.0374
ASPARTATE (CAS# 56-84-8); (M+NA)+Aspartic acidME2052445960-0.629133.0377
AZELAIC ACID (CAS# 123-99-9); (M+NA)+Azelaic acidME2052452266-10.821188.106
BENZOIN (CAS# 119-53-9); (M+NA)+BenzoinME205246667422-13.183212.0854
BETA-ALANINE (CAS# 107-95-9); (M+H)+beta-AlanineME205247239-0.69689.0481
BETAINE (CAS# 107-43-7); (M+H)+BetaineME205249247-0.693117.0792
BETAINE (CAS# 107-43-7); (M+NA)+BetaineME205250247-0.692117.0787
BETA-MALTOSE (CAS# 69-79-4); (M+NA)+MaltoseME205248439186-0.714342.1186
BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)...Bis(2-ethylhexyl)phthalateME2052518343-23.134390.2784
BIS-GAMMA-GLUTAMYLCYSTINE (CAS# 23052-19-9); (M+H)...Bis-gamma-glutamylcystineME20525290657696-0.707498.109
BIURET (CAS# 108-19-0); (M+NA)+BiuretME2052537913-0.847103.0374
BOC-ALA-OH (CAS# 15761-38-3); (M+NA)+-ME20525485082-9.518189.1007
CAFFEINE (CAS# 58-08-2); (M+H)+CaffeineME2052552519-5.977194.0809
CAFFEINE (CAS# 58-08-2); (M+NA)+CaffeineME2052562519-5.776194.0807
CALCIDIOL (CAS# 19356-17-3); (M+NA)+25-Hydroxyvitamin D3ME2052575283731-22.742400.3326
CARNOSINE (CAS# 305-84-0); (M+H)+CarnosineME205258439224-0.603226.1082
CELLOBIOSE (CAS# 528-50-7); (M+NA)+CellobioseME205259294-0.714342.1186
CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O]CholesterolME2052605997-24.648386.3555
CHOLINE (CAS# 62-49-7); M+CholineME205261305-0.665104.1074
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+Choline phosphateME2052621014-0.702183.0659
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+NA)+Choline phosphateME2052631014-0.631183.0661
CIS-VACCENIC ACID (CAS# 506-17-2); (M+H)+cis-Vaccenic acidME2052645282761-22.775282.2544
CIS-ZEATIN (CAS# 1637-39-4); (M+H)+cis-ZeatinME205265688597-3.96219.1124
CITRATE (CAS# 77-92-9); (M+H)+[-H2O]Citric acidME205266311-0.679192.0289
CITRATE (CAS# 77-92-9); (M+NA)+Citric acidME205267311-1.056192.0275
CITRULLINE (CAS# 372-75-8); (M+NA)+CitrullineME2052689750-0.723175.0963
CMP (CAS# 63-37-6); (M+H)+CMPME2052696131-0.767323.0523
CORTISONE (CAS# 53-06-5); (M+NA)+CortisoneME205270222786-13.478360.1952
CREATINE (CAS# 57-00-1); (M+H)+CreatineME205271586-0.692131.0697
CREATININE (CAS# 60-27-5); (M+H)+CreatinineME205272588-0.69113.0584
CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (2M+H)+-ME20527371309782-0.689114.0616
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+H...CDP-cholineME20527413804-0.718488.1078
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+K...CDP-cholineME20527513804-0.705488.1059
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+N...CDP-cholineME20527613804-0.703488.1078
CYTOSINE (CAS# 71-30-7); (M+H)+CytosineME205277597-0.754111.0434
CYTOSINE (CAS# 71-30-7); (M+NA)+CytosineME205278597-0.73111.0435
DEBRISOQUIN (CAS# 581-88-4); (M+H)+DebrisoquineME2052862966-5.197175.1109
DECANOATE (CAS# 334-48-5); (2M+NA)+Capric acidME2052872969-22.866172.1464
DEHYDROASCORBATE (CAS# 490-83-5); (M+H)+L-Dehydroascorbic acidME205288210328-0.649174.0181
DEHYDROASCORBATE (CAS# 490-83-5); (M+H)+[-H2O]L-Dehydroascorbic acidME205289210328-0.827174.015
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+H)+Deoxycholic acidME205290222528-21.937392.2896
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+NA)+Deoxycholic acidME205291222528-21.718392.2939
DEOXYCYTIDINE (CAS# 951-77-9); (M+H)+DeoxycytidineME20529213711-1.241227.0927
DEPHOSPHO-COA (CAS# 3633-59-8); (M+NA)+3'-Dephospho-CoAME205293444485-3.677687.1455
D-GALACTOSAMINE (CAS# 7535-00-4); (M+H)+[-H2O]GalactosamineME2052793034366-0.885179.0781
D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M+K)+Glucose 6-phosphateME2052805958-0.66260.0298
D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M+NA)+Glucose 6-phosphateME2052815958-0.651260.0296
DGMP (CAS# 902-04-5); (M+H)+dGMPME2052946994968-1.411347.0646
D-MANNOSAMINE (CAS# 14307-02-9); (M+H)+[-H2O]2-Amino-2-deoxy-D-mannoseME2052823034366-0.885179.0781
D-ORNITHINE (CAS# 348-66-3); (M+H)+D-OrnithineME2052836262-0.559132.0891
D-ORNITHINE (CAS# 348-66-3); (M+H)+[-H2O]D-OrnithineME2052846262-0.554132.0896
D-PSICOSE (CAS# 551-68-8); (2M+NA)+[-H2O]PsicoseME20528590008-0.714180.0645
DUMP (CAS# 964-26-1); (2M+NA)+dUMPME20529565063-0.879308.0397
ELAIDIC ACID (CAS# 112-79-8); (M+H)+Elaidic acidME205296637517-22.775282.2544
ELAIDIC ACID (CAS# 112-79-8); (M+NA)+Elaidic acidME205297637517-22.867282.2583
ERUCIC ACID (CAS# 112-86-7); (M+NA)+cis-Erucic acidME2052985281116-23.523338.3215
ERYTHRITOL (CAS# 149-32-6); (M+NA)+ErythritolME205299222285-0.615122.0576
ESTRONE (CAS# 53-16-7); (M+H)+EstroneME2053005870-16.439270.1596
ETHANOLAMINE PHOSPHATE (CAS# 1071-23-4); (M+H)+PhosphoethanolamineME2053011015-1.105141.0183
FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M+H)...FADME205302643975-6.293785.1562
FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M+NA...FADME205303643975-6.287785.156
FOLIC ACID (CAS# 59-30-3); (M+H)+Folic acidME2053046037-5.951441.1404
FOLIC ACID (CAS# 59-30-3); (M+NA)+Folic acidME2053056037-5.949441.1418
FRUCTOSE (CAS# 57-48-7); (M+NA)+FructoseME2053065984-0.672180.0638
GALACTITOL OR DULCITOL (CAS# 608-66-2); (M+H)+GalactitolME20530711850-0.515182.0794
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)...gamma-GlutamylcysteineME205308123938-1.004250.061
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)...gamma-GlutamylcysteineME205309123938-0.996250.0625
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+NA)+gamma-Linolenic acidME2053105280933-22.805278.2242
GDPMANNOSE (CAS# ); (M+H)+GDP-mannoseME20531118396-0.827605.0731
GDPMANNOSE (CAS# ); (M+NA)+GDP-mannoseME20531218396-0.814605.0761
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M+NA)+Gibberellin A3ME2053136466-8.576346.1389
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+NA)+Gibberellin A3ME2053146466-8.58346.1424
GLUCOSAMINATE (CAS# 3646-68-2); (M+H)+Glucosaminic acidME20531573563-0.879195.0737
GLUCOSAMINE 6-PHOSPHATE (CAS# 3616-42-0); (M+H)+Glucosamine 6-phosphateME205316439217-0.712259.0471
GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O]GlucoseME2053175793-0.715180.0645
GLUCOSE (CAS# 50-99-7); (M+NA)+GlucoseME2053185793-0.672180.0638
GLUTAMATE (CAS# 56-86-0); (M+H)+Glutamic acidME20531933032-0.695147.054
GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O]Glutamic acidME20532033032-0.67147.0535
GLUTAMINE (CAS# 56-85-9); (M+NA)+GlutamineME2053215961-0.631146.0685
GLUTARATE (CAS# 110-94-1); (M+NA)+Glutaric acidME205322743-2.074132.0416
GLUTATHIONE (CAS# 27025-41-8); (M+H)+GlutathioneME205323124886-1.374612.1526
GLUTATHIONE (CAS# 27025-41-8); (M+H2)+2GlutathioneME205324124886-1.378612.1549
GLYCERALDEHYDE (CAS# 367-47-5); (2M+H)+[-H2O]GlyceraldehydeME20532579014-1.67790.0325
GLYCINE (CAS# 56-40-6); (M+H)+GlycineME205326750-0.67675.0321
GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+H)+[-H2...Glycochenodeoxycholic acidME2053279548796-20.351449.311
GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+NA)+Glycochenodeoxycholic acidME2053289548796-20.35449.3145
GLYCOCHOLATE (CAS# 475-31-0); (M+NA)+Glycocholic acidME20532910140-18.643465.3114
GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M+NA)+Glycolithocholic acidME205330115245-21.644433.3181
GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M+NA)+[-H2O]Glycolithocholic acidME205331115245-21.508433.3171
GUANINE (CAS# 73-40-5); (M+H)+GuanineME205332764-1.015151.0498
GUANOSINE 5'-DIPHOSPHO-BETA-L-FUCOSE (CAS# 0); (M+...-ME205335451-0.99589.0836
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (2M+NA)+[-H...GMPME2053366804-1.051363.055
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M+H)+GMPME2053376804-0.987363.0598
GUANOSINE (CAS# 118-00-3); (M+H)+GuanosineME2053336802-1.851283.0924
GUANOSINE (CAS# 118-00-3); (M+NA)+GuanosineME2053346802-1.82283.0925
HOMOSERINE (CAS# 672-15-1); (M+H)+HomoserineME20533812647-0.703119.0587
HOMOSERINE (CAS# 672-15-1); (M+NA)+HomoserineME20533912647-0.571119.0574
HOMOVANILLATE (CAS# 306-08-1); (M+H)+Homovanillic acidME2053401738-5.758182.0581
HYPOXANTHINE (CAS# 68-94-0); (M+NA)+HypoxanthineME205341790-1.139136.0378
INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M+H)+IndoleacetaldehydeME205343800-1.854159.0684
INDOLE (CAS# 120-72-9); (2M+NA)+IndoleME205342798-6.551117.0584
INOSINE (CAS# 58-63-9); (M+H)+InosineME2053446021-1.833268.0827
INOSINE (CAS# 58-63-9); (M+NA)+InosineME2053456021-1.798268.0819
ISOLEUCINE (CAS# 73-32-5); (M+H)+IsoleucineME2053466306-1.611131.095
ISOLEUCINE (CAS# 73-32-5); (M+NA)+IsoleucineME2053476306-1.598131.0937
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+H)+Jasmonic acidME2053485281166-13.238210.1253
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+NA)+Jasmonic acidME2053495281166-13.238210.1261
KYNURENINE (CAS# 343-65-7); (M+H)+KynurenineME205350161166-2.237208.0851
KYNURENINE (CAS# 343-65-7); (M+NA)+KynurenineME205351161166-2.227208.0858
L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M+H)+2-Aminobenzoic acidME205361227-5.427138.046
LACTOSE (CAS# 63-42-3); (M+K)+LactoseME205362440995-0.716342.1185
LACTOSE (CAS# 63-42-3); (M+NA)+LactoseME205363440995-0.714342.1186
L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+AllothreonineME20535299289-0.703119.0587
L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+[-H2O]AllothreonineME20535399289-0.69119.0586
LANOSTEROL (CAS# 79-63-0); (M+NA)+LanosterolME205364246983-23.55426.3886
L-ARGININE (CAS# 74-79-3); (M+NA)+ArginineME2053546322-0.615174.1105
L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (...-ME20535516217579-0.645176.1063
LAUROYLCARNITINE (CAS# 25518-54-1); (M+H)+CAR 12:0ME205365168381-18.018343.2712
LAUROYLCARNITINE (CAS# 25518-54-1); (M+NA)+CAR 12:0ME205366168381-17.961343.2691
L-CARNITINE (CAS# 541-15-1); (M+H)+CarnitineME20535610917-0.667161.105
LEUCINE (CAS# 328-39-2); (M+H)+LeucineME2053676106-1.629131.095
LEUCINE (CAS# 328-39-2); (M+NA)+LeucineME2053686106-1.63131.0947
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+LTB4ME2053695280492-20.73336.2275
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+[-H2O]LTB4ME2053705280492-20.773336.2297
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+NA)+LTB4ME2053715280492-20.535336.2292
L-HISTIDINE (CAS# 71-00-1); (M+H)+HistidineME2053576274-0.706155.068
L-HISTIDINE (CAS# 71-00-1); (M+NA)+HistidineME2053586274-0.62155.0703
LINOLEATE (CAS# 60-33-3); (M+NA)+Linoleic acidME2053725280450-18.63280.2398
LITHOCHOLIC ACID (CAS# 434-13-9); (M+NA)+Lithocholic acidME2053739903-22.337376.2982
LOPERAMIDE (CAS# 34552-83-5); (M+H)+LoperamideME2053743955-15.295476.2257
L-ORNITHINE (CAS# 70-26-8); (M+H)+OrnithineME2053596262-0.559132.0891
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M+H)+TryptophanME20536016217285-3.676206.0849
LUMICHROME (CAS# 1086-80-2); (M+H)+LumichromeME2053755326566-11.006242.0827
LUMICHROME (CAS# 1086-80-2); (M+NA)+LumichromeME2053765326566-11.016242.0814
LYSINE (CAS# 56-87-1); (M+H)+LysineME2053775962-0.558146.106
LYSINE (CAS# 56-87-1); (M+NA)+LysineME2053785962-0.572146.1058
MALATE (CAS# 636-61-3); (M+NA)+Malic acidME205380222656-0.83134.0214
MALEAMATE (CAS# 557-24-4); (M+H)+MaleamateME2053815280451-0.718115.0263
MALTOSE (CAS# 69-79-4); (M+NA)+MaltoseME205382439186-0.714342.1186
MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M+NA)+Mannose 6-phosphateME205383439198-0.651260.0296
MELIBIOSE (CAS# 585-99-9); (M+K)+MelibioseME205384440658-0.716342.1185
MELIBIOSE (CAS# 585-99-9); (M+NA)+MelibioseME205385440658-0.714342.1186
MENAQUINONE (CAS# 11032-49-8); (M+H)+MenaquinoneME2053865280374-24.403444.3018
METHIONINE (CAS# 63-68-3); (M+H)+MethionineME2053876137-1.015149.0514
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+NA)...Methyl beta-D-galactosideME20538894214-0.888194.0793
METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+Methyl jasmonateME2053895281929-16.054224.1408
MEVALONIC ACID (CAS# 674-26-0); (M+NA)+Mevalonic acidME205390439230-1.708148.0744
MEVALONIC ACID (CAS# 674-26-0); (M+NA)+[-H2O]Mevalonic acidME205391439230-1.365148.0733
M-HYDROXYMANDELIC ACID (CAS# 17119-15-2); (M+NA)+[...3-Hydroxymandelic acidME20537986957-1.901168.0427
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M+NA)+Monomethyl glutaric acidME20539273917-3.583146.0588
MYO-INOSITOL (CAS# 87-89-8); (M+NA)+Myo-inositolME205393892-0.672180.0638
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+H)+N-Acetyl-D-glucosamineME205395446101-0.718221.0918
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+N-AcetylmethionineME205397448580-4.111191.0601
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+N-AcetylmethionineME205398448580-4.11191.062
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+N-AcetylserineME20539965249-0.86147.0543
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O]N-AcetylserineME20540065249-0.758147.0535
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+NA)+N-AcetylserineME20540165249-0.675147.0525
N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+H)+N-Acetyl-mannosamineME20539653477792-0.718221.0918
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+H)+N-Acetyl-D-galactosamineME20540635717-0.718221.0914
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+N-AcetylalanineME20540288064-1.448131.0581
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+NA)+N-AcetylleucineME20540375619-7.154173.1068
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+H)+N-AcetylphenylalanineME20540474839-7.812207.088
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+NA)+N-AcetylphenylalanineME20540574839-7.785207.0904
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+H)+N-Acetylneuraminic acidME205407439197-0.716309.1082
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+NA)+N-Acetylneuraminic acidME205408439197-0.698309.1062
NAD (CAS# 53-84-9); (M+2H)+2NAD+ME2054175893-1.052663.111
NAD (CAS# 53-84-9); (M+H)+NAD+ME2054185893-1.037663.1093
NAD (CAS# 53-84-9); (M+NA)+NAD+ME2054195893-1.022663.1081
N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+N(2)-AcetyllysineME20540992907-0.87188.1147
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+H)+N-CyclohexylformamideME20541013017-8.007127.0991
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+N-CyclohexylformamideME20541113017-8127.0988
NICOTINAMIDE (CAS# 98-92-0); (M+H)+NiacinamideME205420936-1.107122.0481
NICOTINAMIDE MONONUCLEOTIDE (CAS# 1094-61-7); (M+H...Nicotinamide ribotideME20542114180-0.718334.0535
NICOTINATE (CAS# 59-67-6); (M+H)+Nicotinic acidME205422938-1.068123.0329
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+H)+N-Methyl-D-aspartic acidME2054124376-0.7147.054
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+NA)+N-Methyl-D-aspartic acidME2054134376-0.675147.0525
N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+H)+[-H2O...N-Methyl-glutamic acidME205414439377-2.025161.069
N-METHYLNICOTINATE (CAS# 535-83-1); (M+H)+TrigonellineME2054155570-0.507137.0465
N-OLEOYLGLYCINE (CAS# 2601-90-3); (M+H)+N-Oleoyl glycineME2054166436908-22.834339.2744
NONANOATE (CAS# 112-05-0); (M+NA)+Pelargonic acidME2054238158-13.385158.1296
NORADRENALINE (CAS# 51-41-2); (M+H)+Xi-NorepinephrineME205424951-0.754169.0742
NORADRENALINE (CAS# 51-41-2); (M+H)+[-H2O]Xi-NorepinephrineME205425951-0.789169.0723
NORLEUCINE (CAS# 327-57-1); (M+H)+NorleucineME20542621236-1.632131.0949
NORMETANEPHRINE (CAS# 0); (M+H)+[-H2O]NormetanephrineME205427688100-2.549183.0897
NORVALINE (CAS# 6600-40-4); M+[-CO2H]NorvalineME20542965098-0.909117.0798
NORVALINE (CAS# 6600-40-4); (M+H)+NorvalineME20542865098-0.909117.0794
N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+H)+3-MethylhistidineME20539464969-0.67169.0841
O-ACETYLCARNITINE (CAS# 461-77-8); (M+H)+CAR 2:0ME20543018230-0.967203.1162
OLEAMIDE (CAS# 301-02-0); (M+H)+OleamideME2054365283387-22.679281.2691
OLEIC ACID (CAS# 112-80-1); (M+H)+Oleic acidME205437445639-22.664282.2544
OLEIC ACID (CAS# 112-80-1); (M+NA)+Oleic acidME205438445639-22.513282.2558
OMEPRAZOLE (CAS# 73590-58-6); (M+H)+OmeprazoleME2054394594-11.147345.1164
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M+H)+DL-O-PhosphoserineME205431106-0.623185.0106
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M+NA)+DL-O-PhosphoserineME205432106-0.697185.0107
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (M+H)+DL-O-PhosphoserineME205433106-0.697185.0098
O-PHOSPHOSERINE (CAS# 407-41-0); (M+H)+DL-O-PhosphoserineME20543468841-0.668185.0098
OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+Ophthalmic acidME2054407018721-1.238289.1279
O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M+H)+o-SuccinylhomoserineME205435439406-0.746219.0746
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+2H)+2Oxidized glutathioneME20544165359-1.378612.1549
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+H)+Oxidized glutathioneME20544265359-1.374612.1526
PALATINOSE (CAS# 343336-76-5); (M+NA)+PalatinoseME205443439559-0.714342.1186
PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+CAR 16:0ME20544411953816-21.401399.3356
PALMITOYLCARNITINE (CAS# 2364-67-2); (M+NA)+CAR 16:0ME20544511953816-21.403399.3346
PANTOTHENATE (CAS# 79-83-4); (M+H)+Pantothenic acidME2054466613-3.3219.1111
PANTOTHENATE (CAS# 79-83-4); (M+NA)+Pantothenic acidME2054476613-3.302219.1113
PARAXANTHINE (CAS# 611-59-6); (M+NA)+ParaxanthineME2054484687-4.37180.0647
PHENETHYLAMINE (CAS# 64-04-0); (M+H)+PhenylethylamineME2054491001-2.947121.088
PHENYLALANINE (CAS# 63-91-2); (M+H)+PhenylalanineME2054506140-2.549165.0791
PHENYLALANINE (CAS# 63-91-2); (M+NA)+PhenylalanineME2054516140-2.551165.0792
PHOSPHOCREATINE (CAS# 67-07-2); (M+H)+PhosphocreatineME2054529548602-0.696211.0365
PHTHALATE (CAS# 88-99-3); (M+NA)+Phthalic acidME2054531017-4.863166.0272
PHYLLOQUINONE (CAS# 84-80-0); (M+H)+PhylloquinoneME2054544812-26.311450.3495
PICOLINIC ACID (CAS# 98-98-6); (M+H)+Picolinic acidME2054551018-1.038123.0332
PINITOL (CAS# 10284-63-6); (M+NA)+PinitolME205456164619-0.888194.0793
PIPECOLATE (CAS# 535-75-1); (M+H)+Pipecolic acidME205457849-0.558129.0787
PIPECOLATE (CAS# 535-75-1); (M+NA)+Pipecolic acidME205458849-0.749129.0777
PORPHOBILINOGEN (CAS# 487-90-1); (M+NA)+PorphobilinogenME2054591021-2.084226.0972
PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (...-ME20546083228-0.559162.1001
PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (...-ME20546183228-0.538162.1
PROGESTERONE (CAS# 57-83-0); (M+H)+ProgesteroneME2054625994-19.896314.2275
PROLINE (CAS# 147-85-3); (M+H)+ProlineME205463145742-0.71115.0635
PROLINE (CAS# 147-85-3); (M+NA)+ProlineME205464145742-0.866115.0644
PROSTAGLANDIN E2 (CAS# 363-24-6); (M+NA)+PGE2ME2054655280360-16.808352.2244
PTERIN (CAS# 2236-60-4); (M+H)+PterinME20546673000-1.726163.0503
PURINE (CAS# 120-73-0); (M+H)+PurineME2054671044-1.122120.0425
PYRIDOXAL (CAS# 66-72-8); (M+H)+PyridoxalME2054681050-1.09167.0588
PYRIDOXAL (CAS# 66-72-8); (M+H)+[-H2O]PyridoxalME2054691050-2.059167.0598
PYRIDOXAL PHOSPHATE (CAS# 853645-22-4); (M+H)+Pyridoxal 5'-phosphateME2054701051-1.333247.0264
PYRIDOXINE (CAS# 65-23-6); (M+H)+PyridoxineME2054711054-1.168169.0741
QUINATE (CAS# 77-95-2); (M+NA)+Quinic acidME2054726508-0.779192.0641
QUINOLIN-2-OL (CAS# 59-31-4); (M+NA)+2-HydroxyquinolineME2054736038-7.76145.0539
RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)...MG 14:0ME20547479050-22.183302.246
RAFFINOSE (CAS# 512-69-6); (M+K)+RaffinoseME205475439242-0.712504.1689
RAFFINOSE (CAS# 512-69-6); (M+NA)+RaffinoseME205476439242-0.716504.1714
RIBOFLAVIN (CAS# 83-88-5); (M+H)+RiboflavinME205477493570-7.689376.139
RIBOFLAVIN (CAS# 83-88-5); (M+NA)+RiboflavinME205478493570-7.689376.14
(S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROP...MimosineME205167440473-0.675198.0656
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+S-AdenosylhomocysteineME205479439155-1.552384.1241
S-ADENOSYLMETHIONINE (CAS# 29908-03-0); (M+H)+S-AdenosylmethionineME20548034755-0.668398.1371
SALICYLAMIDE (CAS# 65-45-2); (M+H)+SalicylamideME2054815147-5.173137.0481
SARCOSINE (CAS# 107-97-1); (M+H)+SarcosineME2054821088-0.69689.0481
SEBACIC ACID (CAS# 111-20-6); (M+NA)+Sebacic acidME2054835192-13.032202.1224
SELENOCYSTAMINE (CAS# 2697-61-2); (M+H)+SelenocystamineME205484115119-0.548247.9343
SERINE (CAS# 56-45-1); (M+H)+SerineME205485617-1.019105.042
SHIKIMATE (CAS# 138-59-0); (M+NA)+Shikimic acidME2054868742-0.6174.0538
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+...sn-Glycero-3-phosphocholineME205487439285-0.714257.1032
SPERMIDINE (CAS# 124-20-9); (M+H)+SpermidineME2054881102-0.564145.1577
SPERMINE (CAS# 71-44-3); (M+H)+SpermineME2054891103-0.582202.2146
SPHINGANINE (CAS# 764-22-7); (M+H)+SphinganineME205490644260-20.58301.2959
SPHINGOSINE (CAS# 123-78-4); (M+H)+SphingosineME2054915280335-20.486299.2826
SPHINGOSINE (CAS# 123-78-4); (M+H)+[-H2O]SphingosineME2054925280335-20.485299.2809
SPHINGOSINE (CAS# 123-78-4); (M+NA)+SphingosineME2054935280335-20.485299.2814
SQUALENE (CAS# 111-02-4); (M+K)+SqualeneME2054945280370-24.373410.3936
STACHYOSE (CAS# 54261-98-2); (M+K)+StachyoseME205495439531-0.716666.2213
STACHYOSE (CAS# 54261-98-2); (M+NA)+StachyoseME205496439531-0.72666.2228
SUBERIC ACID (CAS# 505-48-6); (M+NA)+Suberic acidME20549710457-8.329174.0909
SUCROSE (CAS# 57-50-1); (M+NA)+SucroseME2054985988-0.714342.1186
SULFADIMETHOXINE (CAS# 122-11-2); (M+NA)+SulfadimethoxineME2054995323-9.444310.076
TAURINE (CAS# 107-35-7); (M+H)+TaurineME2055001123-0.809125.0155
TAURINE (CAS# 107-35-7); (M+K)+TaurineME2055011123-0.623125.0156
TAURINE (CAS# 107-35-7); (M+NA)+TaurineME2055021123-0.637125.0147
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+Taurolithocholic acidME205503439763-21.948483.3065
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+[-H2O]Taurolithocholic acidME205504439763-22.02483.3017
THEOBROMINE (CAS# 83-67-0); (M+NA)+TheobromineME2055055429-3.513180.0643
THEOPHYLLINE (CAS# 58-55-9); (M+NA)+TheophyllineME2055062153-4.325180.0647
THIAMIN (CAS# 59-43-8); M+ThiamineME2055071130-0.667265.1131
THIAMIN (CAS# 59-43-8); M+[-C6H9NOS]ThiamineME2055081130-0.671265.1122
THREONINE (CAS# 72-19-5); (M+H)+[-H2O]ThreonineME2055096288-0.831119.0586
THYROTROPIN RELEASING HORMONE (CAS# 24305-27-9); (...Thyrotropin releasing hormoneME205510638678-1.837362.1672
TRANS-4-HYDROXYPROLINE (CAS# 51-35-4); (M+H)+trans-4-HydroxyprolineME2055115810-0.647131.0581
TRICARBALLYLIC ACID (CAS# 99-14-9); (M+H)+[-H2O]1,2,3-Propanetricarboxylic acidME20551214925-1.145176.0309
TRYPTAMINE (CAS# 61-54-1); (M+H)+TryptamineME2055131150-3.879160.0992
TRYPTOPHANAMIDE (CAS# 20696-57-5); (M+H)+TryptophanamideME205516439356-2.715203.1071
TRYPTOPHAN (CAS# 73-22-3); (M+H)+TryptophanME2055146305-3.675204.088
TRYPTOPHAN (CAS# 73-22-3); (M+NA)+TryptophanME2055156305-3.674204.0893
TYROSINE (CAS# 60-18-4); (M+H)+TyrosineME2055176057-1.35181.0738
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M+H)+[-H2O]UDP-N-acetylgalactosamineME20551823724461-0.999607.084
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M+NA)+UDP-N-acetylgalactosamineME20551923724461-0.754607.0815
URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M+H)+Uracil-5-carboxylic acidME2055206971263-1.305156.0157
URATE (CAS# 69-93-2); (M+H)+Uric acidME2055211175-1.038168.0287
URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M+H)+UMPME2055246030-0.906324.0381
URIDINE (CAS# 58-96-8); (M+H)+UridineME2055226029-1.369244.0689
URIDINE (CAS# 58-96-8); (M+NA)+UridineME2055236029-1.377244.0699
UROCANATE (CAS# 104-98-3); (M+H)+Urocanic acidME205525736715-1.119138.0425
URSODIOL (CAS# 128-13-2); (M+NA)+Ursodeoxycholic acidME20552631401-21.718392.2939
VALINE (CAS# 72-18-4); (M+H)+ValineME2055276287-0.909117.0794
VALINE (CAS# 72-18-4); (M+NA)+ValineME2055286287-0.894117.0784
XANTHINE (CAS# 69-89-6); (M+H)+XanthineME2055291188-1.234152.0339
XANTHOSINE 5'-PHOSPHATE (CAS# 523-98-8); (2M+H)+XMPME20553173323-0.96364.0387
XANTHOSINE 5'-PHOSPHATE (CAS# 523-98-8); (M+H)+XMPME20553273323-1.222364.0388
XANTHOSINE (CAS# 146-80-5); (M+H)+XanthosineME20553064959-2.323284.0772
XANTHURENIC ACID (CAS# 59-00-7); (M+H)+Xanthurenic acidME2055335699-4.682205.0377
XYLOSE (CAS# 58-86-6); (2M+NA)+[-H2O]XyloseME205534135191-2.004150.0526
ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+trans-ZeatinME205535449093-3.96219.1123


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