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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
10-HYDROXYDECANOATE (CAS# 1679-53-4); (M-H)-10-Hydroxydecanoic acidME1977146991989-13.598188.1407
16:0-18:0 PC (CAS# 59403-51-9); (M+CL)-PC 16:0_18:0ME19771718631368-25.842761.5868
16:0-18:0 PC (CAS# 59403-51-9); (M+HCOO)-PC 16:0_18:0ME19771818631368-25.672761.5894
16:0 LYSO PC (CAS# 17364-16-8); (M+CL)-LPC 16:0ME197715460602-22.348495.3284
16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)-LPC 16:0ME197716460602-22.249495.3326
18:0 LYSO-PE (CAS# 69747-55-3); (M-H)-LPE 18:0ME1977199547068-22.686481.3143
1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8...1-Aminocyclopropanecarboxylic acidME1977135460234-1.217101.0479
24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+HCOO)-SM 18:1;O2/24:0ME19773244260127-28.064814.696
2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOSYLAMINE (CAS# 422...N-Acetyl-beta-glucosaminylamineME19772546779877-0.831220.1071
2-AMINOETHYL DIHYDROGEN PHOSPHATE (CAS# 1071-23-4 ...PhosphoethanolamineME1977261015-0.709141.0189
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+HCOO)-2-Deoxy-glucoseME197727439268-0.692164.0674
2'-DEOXYGUANOSINE (CAS# 961-07-9); (2M-H)+DeoxyguanosineME197720187790-1.479267.0951
2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+CL)-DeoxyguanosineME197721187790-1.632267.0946
2'-DEOXYGUANOSINE (CAS# 961-07-9); (M-H)-DeoxyguanosineME197722187790-2.08267.0959
2'-DEOXYINOSINE (CAS# 890-38-0); (M+CL)-DeoxyinosineME19772365058-1.813252.0876
2'-DEOXYINOSINE (CAS# 890-38-0); (M-H)-DeoxyinosineME19772465058-2.005252.0859
2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (...2-Hydroxy-3-methylbutyric acidME197728853180-3.507118.0625
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)-2-Methylglutaric acidME19772912046-3.584146.0577
2-METHYLMALEATE (CAS# 498-23-7); (M-H)-Citraconic acidME197730643798-2.025130.0269
2-OXOADIPATE (CAS# 3184-35-8); (M-H)-Oxoadipic acidME19773171-1.37160.037
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)...Hydroxyphenyllactic acidME1977339378-3.829182.0573
3-(4-HYDROXYPHENYL)PYRUVATE (CAS# 156-39-8 ); (M-H...4-Hydroxyphenylpyruvic acidME197734979-2.488180.0433
3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M-H)-3-DehydroshikimateME197735439774-0.877172.0377
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)...3-Hydroxymethylglutaric acidME1977361662-1.633162.0526
3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M-H)-3-HydroxybenzaldehydeME197737101-4.971122.0378
3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M-H)-3-Hydroxyphenylacetic acidME19773812122-7.908152.0467
3-HYDROXYPYRUVIC ACID (CAS# 1113-60-6); (M+HCOO)-Hydroxypyruvic acidME197739964-0.682104.0101
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)-Methylglutaric acidME19774012284-3.572146.0577
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)-3-Methyladipic acidME19774112292-5.712160.0733
3-PHOSPHOGLYCERATE (CAS# ); (M-H)-3-Phosphoglyceric acidME197742439183-0.741185.9944
3-SULFINO-L-ALANINE (CAS# 1115-65-7); (M-H)-3-Sulfino-alanineME197743109-0.689153.0088
4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M-H)-Paracetamol sulfateME19774483939-2.417231.0202
4-COUMARATE (CAS# 501-98-4); (M-H)-cis-p-Coumaric acidME197745637542-6.68164.0464
4-HYDROXYBENZALDEHYDE (CAS# 123-08-0); (M-H)-4-HydroxybenzaldehydeME197746126-4.985122.0378
4-HYDROXYBENZOATE (CAS# 99-96-7); (M-H)-4-Hydroxybenzoic acidME197747135-4.091138.031
4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M-H)-4-Hydroxyphenyl acetateME197748127-4.809152.0463
4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)-KetoleucineME19774970-4.718130.063
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)-KetoleucineME19775070-4.718130.063
4-NITROCATECHOL (CAS# 3316-09-4); (M-H)-4-NitrocatecholME1977513505109-5.42155.0216
4-NITROPHENOL (CAS# 100-02-7); (M-H)-4-NitrophenolME197752980-7.072139.0262
5-AMINOPENTANOATE (CAS# 660-88-8); (M-H)-5-Aminopentanoic acidME197757138-0.764117.0781
5'-DEOXYADENOSINE (CAS# 4754-39-6); (M+CL)-5'-DeoxyadenosineME197753439182-2.782251.1021
5'-DEOXYADENOSINE (CAS# 4754-39-6); (M+HCOO)-5'-DeoxyadenosineME197754439182-2.661251.1
5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M-H)-5-Hydroxy-tryptophanME197758439280-1.81220.0832
5-METHYLTETRAHYDROFOLATE (CAS# 134-35-0); (M-H)-5-Methyl-THFME1977599825434-3.731459.1878
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)-5'-MethylthioadenosineME197755439176-4.526297.0897
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+HCOO)-5'-MethylthioadenosineME197756439176-4.522297.0895
5-OXOPROLINE (CAS# 4042-36-8); (M-H)-Pyroglutamic acidME1977607405-1.206129.0424
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)-Pimelic acidME197761385-5.712160.0733
6-HYDROXYNICOTINATE (CAS# 5006-66-6); (M-H)-6-Hydroxynicotinic acidME19776272924-1.641139.0281
7-AMINOCEPHALOSPORANIC ACID (CAS# 957-68-6); (M-H)...7-Aminocephalosporanic acidME197763441328-1.445272.0483
ADENINE (CAS# 73-24-5); (M-H)-AdenineME197764190-0.841135.0536
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (2M-H)+AMPME1977676083-0.946347.0637
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M-H)-AMPME1977686083-0.994347.0636
ADENOSINE (CAS# 58-61-7); (M+CL)-AdenosineME19776560961-1.632267.0946
ADENOSINE (CAS# 58-61-7); (M+HCOO)-AdenosineME19776660961-1.806267.0958
ADIPIC ACID (CAS# 124-04-9 ); (M-H)-Adipic acidME197769196-3.572146.0577
ADPGLUCOSE (CAS# ); (M-H)-ADP-glucoseME19777116500-1.052589.0819
ADP-RIBOSE (CAS# ); (M-H)-ADP-riboseME19777033576-0.836559.0718
ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O]AlloseME197772439507-1.633180.0642
ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M...Galactose 1-phosphateME197773123912-0.726260.0305
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)-alpha-Linolenic acidME1977745280934-22.862278.2225
ARABITOL (CAS# 7643-75-6); (M+CL)-ArabitolME19777594154-0.755152.0697
ARACHIDIC ACID (CAS# 506-30-9); (M-H)-Arachidic acidME19777610467-23.59312.3028
ARACHIDONATE (CAS# 506-32-1); (M-H)-Arachidonic acidME197777444899-22.72304.2401
ASPARTATE (CAS# 56-84-8); (M-H)-Aspartic acidME1977795960-0.663133.0375
ASPARTATE (CAS# 56-84-8); (M+HCOO)-Aspartic acidME1977785960-0.686133.0379
AZELAIC ACID (CAS# 123-99-9); (M-H)-Azelaic acidME1977802266-10.771188.1043
BEHENIC ACID (CAS# 112-85-6); (M-H)-Behenic acidME1977818215-24.071340.3327
BENZALDEHYDE (CAS# 100-52-7); (M+HCOO)-BenzaldehydeME197782240-4.809106.0408
BENZOATE (CAS# 65-85-0); (M-H)-Benzoic acidME197783243-5.502122.0378
BETA-ALANINE (CAS# 107-95-9); (M-H)-beta-AlanineME197784239-0.68289.0479
BETA-MALTOSE (CAS# 69-79-4); (2M-H)-[-H2O]MaltoseME197785439186-0.626342.1186
BETA-MALTOSE (CAS# 69-79-4); (M+HCOO)-MaltoseME197786439186-0.643342.1168
BILIVERDIN (CAS# 114-25-0); (M-H)-BiliverdinME1977875280353-18.55582.2521
BIOTIN (CAS# 58-85-5); (M-H)-BiotinME19778811966127-6.283244.0863
BOC-ALA-OH (CAS# 15761-38-3); (M-H)--ME19778985082-9.462189.0992
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 4...-ME19779046891735-23.017643.508
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 4...-ME19779146891735-23.187643.4966
CAPRYLIC ACID (CAS# 124-07-2); (M-H)-Caprylic acidME197792379-10.105144.1144
CHOLATE (CAS# 81-25-4); (M+CL)-Cholic acidME197793221493-20.346408.286
CHOLATE (CAS# 81-25-4); (M-H)-Cholic acidME197794221493-20.353408.2865
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+HCOO)-Choline phosphateME1977951014-0.822183.0664
CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)-cis-Gondoic acidME1977965282768-23.262310.287
CIS-ACONITATE (CAS# 585-84-2); (M-H)-cis-Aconitic acidME197797643757-1.169174.0165
CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)-cis-Vaccenic acidME1977985282761-22.939282.2563
CIS-ZEATIN (CAS# 1637-39-4); (M+CL)-cis-ZeatinME197799688597-3.927219.1121
CIS-ZEATIN (CAS# 1637-39-4); (M-H)-cis-ZeatinME197800688597-3.928219.1122
CITRAMALATE (CAS# 2306-22-1); (M-H)-Citramalic acidME197801441696-1.42148.0376
CITRATE (CAS# 77-92-9); (M-H)-Citric acidME197802311-1.036192.027
CORTISOL (CAS# 50-23-7); (M+CL)-CortisolME1978035754-13.84362.2097
CORTISOL (CAS# 50-23-7); (M+HCOO)-CortisolME1978045754-13.841362.2095
CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+H...Cycloheptanecarboxylic acidME19780515091-10.771142.0988
CYSTATHIONINE (CAS# 56-88-2); (M-H)-CystathionineME197806439258-0.667222.0654
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+C...CDP-cholineME19780913804-0.705488.1105
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+H...CDP-cholineME19781013804-0.731488.1091
CYTIDINE (CAS# 65-46-3); (M+CL)-CytidineME1978076175-0.684243.0851
CYTIDINE (CAS# 65-46-3); (M-H)-CytidineME1978086175-0.671243.0866
DAMP (CAS# 653-63-4); (M-H)-dAMPME19782212599-1.125331.0666
D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)-ArabinoseME19781166308-0.67150.0528
DECANOATE (CAS# 334-48-5); (M-H)-Capric acidME1978232969-19.851172.1457
DEHYDROASCORBATE (CAS# 490-83-5); (M-H)-L-Dehydroascorbic acidME197825210328-0.815174.0167
DEHYDROASCORBATE (CAS# 490-83-5); (M+HCOO)-L-Dehydroascorbic acidME197824210328-0.87174.0177
DEOXYCHOLIC ACID (CAS# 83-44-3); (2M-H)-Deoxycholic acidME197826222528-21.71392.2927
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+CL)-Deoxycholic acidME197827222528-21.71392.293
DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)-Deoxycholic acidME197828222528-21.709392.2934
DEOXYCYTIDINE (CAS# 951-77-9); (M-H)-DeoxycytidineME19783013711-0.689227.0889
DEOXYCYTIDINE (CAS# 951-77-9); (M+HCOO)-DeoxycytidineME19782913711-0.991227.0902
DEOXYGUANOSINE 5'-TRIPHOSPHATE (CAS# 2564-35-4); (...dGTPME19783165103-4.025506.9955
DEOXYURIDINE (CAS# 951-78-0); (M+CL)-DeoxyuridineME19783213712-1.686228.0739
DEPHOSPHO-COA (CAS# 3633-59-8); (M-H)-3'-Dephospho-CoAME197833444485-3.774687.1504
D-GALACTOSAMINE (CAS# 7535-00-4); (M+CL)-GalactosamineME1978123034366-0.797179.081
D-GALACTOSAMINE (CAS# 7535-00-4); (M+HCOO)-GalactosamineME1978133034366-0.919179.0794
DGDP (CAS# 653-63-4); (M-H)-dGDPME197834439220-1.2427.0278
D-GLUCOSAMINE (CAS# 3416-24-8); (M+CL)-GlucosamineME197814439213-0.805179.081
D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M-H)-Glucose 6-phosphateME1978155958-0.767260.0305
DGMP (CAS# 902-04-5); (M-H)-dGMPME1978356994968-1.309347.0632
DIACETYL (CAS# 431-03-8); (M+HCOO)-DiacetylME197836650-2.06286.0364
DIHYDROXYMANDELIC ACID (CAS# 775-01-9); (M-H)-Dihydroxymandelic acidME19783785782-1.033184.0377
D-LYXOSE (CAS# 1114-34-7); (M-H)-LyxoseME19781765550-0.683150.0529
D-LYXOSE (CAS# 1114-34-7); (M+HCOO)-LyxoseME19781665550-0.67150.0528
D-MANNOSAMINE (CAS# 14307-02-9); (M+HCOO)-2-Amino-2-deoxy-D-mannoseME1978183034366-0.907179.0792
D-ORNITHINE (CAS# 348-66-3); (M-H)-D-OrnithineME1978196262-0.642132.089
D-PSICOSE (CAS# 551-68-8); (M+CL)-PsicoseME19782090008-0.658180.0642
D-TAGATOSE (CAS# 87-81-0); (M+CL)-D-TagatoseME19782190008-0.658180.0642
EDTA (CAS# 60-00-4); (M-H)-Edetic acidME1978386049-1.15292.0887
ELAIDIC ACID (CAS# 112-79-8); (M-H)-Elaidic acidME197839637517-22.939282.2563
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)-24-epi-BrassinolideME197840115196-19.823480.3455
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)...24-epi-BrassinolideME197841115196-19.823480.3456
ERUCIC ACID (CAS# 112-86-7); (M-H)-cis-Erucic acidME1978425281116-23.611338.3164
ETHANOLAMINE PHOSPHATE (CAS# 1071-23-4); (M-H)-PhosphoethanolamineME1978431015-0.723141.0189
ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)-Ethylmalonic acidME19784411756-2.559132.0417
FERULATE (CAS# 1135-24-6); (M-H)-trans-Ferulic acidME197845445858-8.113194.0577
FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M-H)...FADME197846643975-6.326785.1576
FOLIC ACID (CAS# 59-30-3); (M-H)-Folic acidME1978476037-5.928441.1394
FRUCTOSE (CAS# 57-48-7); (M+CL)-FructoseME1978485984-0.658180.0642
FRUCTOSE (CAS# 57-48-7); (M+HCOO)-FructoseME1978495984-0.623180.0635
FUMARATE (CAS# 110-17-8); (M-H)-Fumaric acidME197850444972-1.266116.0114
GALACTARATE (CAS# 526-99-8); (M-H)-Galactaric acidME1978513037582-0.675210.0394
GALACTURONIC ACID (CAS# 91510-62-2); (M-H)-Galacturonic acidME19785284740-0.678194.0427
GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+HCOO)-gamma-ButyrolactoneME1978537302-2.06286.0364
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M-H)...gamma-GlutamylcysteineME197854123938-0.804250.0608
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)-gamma-Linolenic acidME1978555280933-22.862278.2225
GDPGLUCOSE (CAS# ); (M-H)-GDP-glucoseME197856644106-1.705605.0726
GDPMANNOSE (CAS# ); (M-H)-GDP-mannoseME19785718396-0.895605.0771
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)-Gibberellin A3ME1978586466-8.534346.1415
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)-Gibberellin A3ME1978596466-8.532346.1417
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)-Gibberellin A3ME1978606466-8.532346.1417
GLUCARIC ACID (CAS# 87-73-0); (M-H)-Glucaric acidME19786233037-0.675210.0392
GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O]Glucaric acidME19786133037-0.742210.0387
GLUCONIC ACID (CAS# 526-95-4); (M-H)-Gluconic acidME19786310690-0.67196.0582
GLUCOSE 1-PHOSPHATE (CAS# 59-56-3); (M-H)-Glucose 1-phosphateME19786665533-0.733260.0305
GLUCOSE (CAS# 50-99-7); (2M+HCOO)-[-H2O]GlucoseME1978645793-0.659180.064
GLUCOSE (CAS# 50-99-7); (M+CL)-GlucoseME1978655793-0.658180.0642
GLUCURONIC ACID (CAS# 6556-12-3); (M-H)-Glucuronic acidME19786794715-0.678194.0427
GLUTAMATE (CAS# 56-86-0); (M-H)-Glutamic acidME19786833032-0.666147.0535
GLUTAMINE (CAS# 56-85-9); (M-H)-GlutamineME1978695961-0.645146.0677
GLUTARATE (CAS# 110-94-1); (M-H)-Glutaric acidME197870743-2.063132.0418
GLUTATHIONE (CAS# 27025-41-8); (M-H)-GlutathioneME197871124886-1.367612.1523
GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O]GlyceraldehydeME19787279014-1.63290.0314
GLYCEROL 2-PHOSPHATE (CAS# ); (M-H)-sn-Glycero-2-phosphateME1978732526-0.72172.0146
GLYCINE (CAS# 56-40-6); (M-H)-GlycineME197874750-0.82675.0326
GUANINE (CAS# 73-40-5); (M-H)-GuanineME197875764-0.827151.0482
GUANOSINE 5'-DIPHOSPHO-BETA-L-FUCOSE (CAS# 0); (M-...-ME197878451-1.052589.0821
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (2M-H)+GMPME1978796804-0.96363.0576
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M-H)-GMPME1978806804-0.992363.0581
GUANOSINE (CAS# 118-00-3); (M+CL)-GuanosineME1978766802-1.839283.0943
GUANOSINE (CAS# 118-00-3); (M-H)-GuanosineME1978776802-1.851283.0902
HEPTADECANOATE (CAS# 506-12-7); (M-H)-Margaric acidME19788110465-23.005270.2561
HEXACOSANOIC ACID (CAS# 506-46-7); (M-H)-Cerotic acidME19788210469-25.588396.3948
HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)-Hyodeoxycholic acidME1978835283820-22.877392.2954
HYPOXANTHINE (CAS# 68-94-0); (M-H)-HypoxanthineME197884790-1.087136.0381
IMIDAZOLE-4-ACETATE (CAS# 645-65-8); (M-H)-Imidazoleacetic acidME19788596215-0.684126.0425
INOSINE (CAS# 58-63-9); (M+CL)-InosineME1978866021-1.739268.0834
INOSINE (CAS# 58-63-9); (M-H)-InosineME1978876021-1.846268.0811
ISOCITRATE (CAS# 320-77-4); (M-H)-Isocitric acidME1978885318532-0.742192.027
ISOLEUCINE (CAS# 73-32-5); (M-H)-IsoleucineME1978896306-1.525131.0944
ITACONATE (CAS# 97-65-4); (M-H)-Itaconic acidME197890811-1.794130.0269
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (2M-H)-Jasmonic acidME1978915281166-13.181210.1251
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M-H)-Jasmonic acidME1978925281166-13.18210.1257
KYNURENINE (CAS# 343-65-7); (M-H)-KynurenineME197893161166-2.224208.0839
L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)-2-Aminobenzoic acidME197902227-5.376138.0444
LACTOSE (CAS# 63-42-3); (M-H)-LactoseME197903440995-0.566342.1159
L-ARGININE (CAS# 74-79-3); (M-H)-ArginineME1978946322-0.624174.1111
L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (...-ME19789516217579-0.624176.1072
LAURIC ACID (CAS# 143-07-7); (M-H)-Lauric acidME1979043893-21.776200.1774
LEUCINE (CAS# 328-39-2); (M-H)-LeucineME1979056106-1.538131.0944
L-GULONATE (CAS# 6322-07-2); (M-H)-Gulonic acidME197896152304-0.67196.0583
L-HISTIDINE (CAS# 71-00-1); (M-H)-HistidineME1978976274-0.623155.0694
LIGNOCERIC ACID (CAS# 557-59-5); (M-H)-Lignoceric acidME19790611197-24.718368.3654
LINOLEATE (CAS# 60-33-3); (M-H)-Linoleic acidME1979075280450-22.735280.2406
L-METHIONINE SULFOXIMINE (CAS# 15985-39-4); (M-H)-Methionine sulfoximineME19789889034-0.683180.0573
L-ORNITHINE (CAS# 70-26-8); (M-H)-OrnithineME1978996262-0.642132.089
L-RHAMNOSE (CAS# 10030-85-0); (M+HCOO)-RhamnoseME19790025310-0.692164.0673
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)-TryptophanME19790116217285-3.652206.0852
MALATE (CAS# 97-67-6); (M-H)-Malic acidME197909222656-0.817134.0216
MALATE (CAS# 97-67-6); (M-H)+[-H2O]Malic acidME197908222656-0.717134.0228
MALEAMATE (CAS# 557-24-4); (M-H)-MaleamateME1979105280451-0.632115.0277
MALEIC ACID (CAS# 110-16-7); (M-H)-Maleic acidME197911444266-1.022116.0114
MALTOSE (CAS# 69-79-4); (M+HCOO)-MaltoseME197912439186-0.643342.1168
MANDELIC ACID (CAS# 611-71-2); (M-H)-Mandelic acidME19791311914-6.338152.0467
MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M-H)-Mannose 6-phosphateME197914439198-0.732260.0305
MELIBIOSE (CAS# 585-99-9); (M+HCOO)-MelibioseME197915440658-0.643342.1168
METHIONINE (CAS# 63-68-3); (M-H)-MethionineME1979166137-0.878149.0508
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+CL)...Methyl beta-D-galactosideME19791794214-0.705194.0798
METHYLMALONATE (CAS# 516-05-2); (M-H)-Methylmalonic acidME197918487-1.331118.0267
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)-Monomethyl glutaric acidME19791973917-3.572146.0577
MYRISTIC ACID (CAS# 544-63-8); (M-H)-Myristic acidME19792011005-22.464228.2087
MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)-Myristoleic acidME1979215281119-22.057226.1932
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+CL)-N-Acetyl-D-glucosamineME197922446101-0.683221.0913
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M-H)-N-Acetylglutamic acidME197925185-1.321189.0633
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)-N-AcetylmethionineME197926448580-4.08191.061
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M-H)-N-AcetylserineME19792765249-0.666147.0535
N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+CL)-N-Acetyl-mannosamineME19792353477792-0.683221.0913
N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M-H)-N-Acetyl-D-tryptophanME197924439917-8.005246.0982
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+CL)-N-Acetyl-D-galactosamineME19793335717-0.683221.0913
N-ACETYLGLYCINE (CAS# 543-24-8); (M-H)-N-AcetylglycineME1979341097-0.979117.0421
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)-N-AcetylalanineME19792888064-1.49131.0576
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M-H)-N-Acetylaspartic acidME19792965065-0.998175.0468
N-ACETYL-L-CYSTEINE (CAS# 616-91-1); (M-H)-N-AcetylcysteineME19793012035-3.637324.0428
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M-H)-N-AcetylleucineME19793175619-7.177173.1047
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M-H)-N-AcetylphenylalanineME19793274839-7.744207.0887
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)-N-Acetylneuraminic acidME197935439197-0.717309.1041
NAD (CAS# 53-84-9); (M-H)-NAD+ME1979395893-1.041663.1088
N-AMIDINO-L-ASPARTATE (CAS# 6133-30-8); (M-H)+[-H2...Guanidinosuccinic acidME197936439918-0.75175.0608
N-CYCLOHEXYLSULFAMIC ACID (CAS# 100-88-9); (2M-H)-Cyclamic acidME1979377533-4.196179.0604
NERVONIC ACID (CAS# 506-37-6); (M-H)-Nervonic acidME1979405281120-24.142366.3502
NICOTINAMIDE HYPOXANTHINE DINUCLEOTIDE (CAS# 22052...Nicotinamide purin-6-ol-dinucleotideME197941440334-0.888664.0952
NICOTINIC ACID ADENINE DINUCLEOTIDE PHOSPHATE (CAS...NAADPME19794252942300-1.275744.0604
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M-H)-N-Methyl-D-aspartic acidME1979384376-0.666147.0535
NONANOATE (CAS# 112-05-0); (M-H)-Pelargonic acidME1979438158-18.392158.1293
NORLEUCINE (CAS# 327-57-1); (M-H)-NorleucineME19794421236-1.544131.0944
OLEIC ACID (CAS# 112-80-1); (M-H)-Oleic acidME197947445639-22.939282.2563
OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M-H...12-Hydroxy lauric acidME19794879034-17.048216.1715
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M-H)+DL-O-PhosphoserineME197945106-0.889185.0072
OPHTHALMIC ACID (CAS# 495-27-2); (M-H)-Ophthalmic acidME1979497018721-1.466289.1249
OROTATE (CAS# 65-86-1); (M-H)-Orotic acidME197950967-0.836156.0157
O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M-H)-o-SuccinylhomoserineME197946439406-1.117219.0743
OXALATE (CAS# 144-62-7); (M-H)-Oxalic acidME197951971-0.78289.996
OXALOACETATE (CAS# 328-42-7); (M-H)-[-H2O]Oxaloacetic acidME197952970-0.863132.0046
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-2H)-2Oxidized glutathioneME19795365359-1.016612.149
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-H)-Oxidized glutathioneME19795465359-1.367612.1523
PALATINOSE (CAS# 343336-76-5); (M+HCOO)-PalatinoseME197955439559-0.643342.1168
PALMITATE (CAS# 57-10-3); (M-H)-Palmitic acidME197956985-22.864256.2404
PALMITOLEIC ACID (CAS# 373-49-9); (M-H)-Palmitoleic acidME197957445638-22.599254.2247
PANTOTHENATE (CAS# 79-83-4); (M+CL)-Pantothenic acidME1979586613-3.251219.1096
PANTOTHENATE (CAS# 79-83-4); (M-H)-Pantothenic acidME1979596613-3.28219.1101
PENICILLAMINE (CAS# 52-67-5); (2M-H)+[-H2]PenicillamineME1979605852-1.626149.0524
PENTANOATE (CAS# 109-52-4); (M+HCOO)-Valeric acidME1979617991-1.805102.0675
PHENYL ACETATE (CAS# 122-79-2); (M-H)-Phenyl acetateME197963999-3.869136.0517
PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)-Phenyl acetateME197962999-3.829136.0518
PHENYLALANINE (CAS# 63-91-2); (M-H)-PhenylalanineME1979646140-2.532165.0789
PHOSPHOCREATINE (CAS# 67-07-2); (M-H)-PhosphocreatineME1979659548602-0.807211.0352
PHTHALATE (CAS# 88-99-3); (M-H)-Phthalic acidME1979661017-4.828166.0263
PHYTANATE (CAS# 14721-66-5); (M-H)-Phytanic acidME19796710380830-23.3312.302
PINITOL (CAS# 10284-63-6); (M+CL)-PinitolME197968164619-0.705194.0798
PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (...-ME19796983228-0.568162.099
PROPENOATE (CAS# 79-10-7); (M-H)-Acrylic acidME1979706581-1.22272.0218
PROSTAGLANDIN E2 (CAS# 363-24-6); (M-H)-PGE2ME1979715280360-16.867352.2235
PTERIN (CAS# 2236-60-4); (M-H)-PterinME19797273000-1.627163.0507
PURINE (CAS# 120-73-0); (M-H)-PurineME1979731044-1.473120.0436
PYRUVATE (CAS# 127-17-3); (M-H)-Pyruvic acidME1979741060-0.77888.0166
RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+CL)...MG 14:0ME19797579050-22.446302.2478
RAFFINOSE (CAS# 512-69-6); (M+CL)-RaffinoseME197976439242-0.699504.1656
RAFFINOSE (CAS# 512-69-6); (M+HCOO)-RaffinoseME197977439242-0.72504.172
RETINOATE (CAS# 302-79-4); (M-H)-Retinoic acidME197978444795-22.289300.2113
RIBITOL (CAS# 488-81-3); (M+CL)-RibitolME19797994154-0.755152.0697
(S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROP...MimosineME197710440473-0.878198.0626
(S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-...3-Methyl-2-oxovaleric acidME19771147-4.314130.0631
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+CL)-S-AdenosylhomocysteineME197980439155-1.537384.1179
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)-S-AdenosylhomocysteineME197981439155-1.549384.1207
SALICYLATE (CAS# 69-72-7); (M-H)-Salicylic acidME197982338-8.261138.0306
(-)-SALSOLINOL (CAS# 27740-96-1); (M+CL)-SalsolinolME1977097157331-1.39179.0952
(S)-DIHYDROOROTATE (CAS# 5988-19-2); (M-H)-4,5-Dihydroorotic acidME1977121149667-0.7158.0328
SEBACIC ACID (CAS# 111-20-6); (M-H)-Sebacic acidME1979835192-12.987202.1202
SERINE (CAS# 56-45-1); (M-H)-SerineME197984617-0.626105.0425
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+...sn-Glycero-3-phosphocholineME197985439285-0.674257.1029
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+...sn-Glycero-3-phosphocholineME197986439285-0.697257.1016
STACHYOSE (CAS# 54261-98-2); (M-H)-StachyoseME197987439531-0.626666.2218
STEARATE (CAS# 57-11-4); (M-H)-Stearic acidME1979885281-23.191284.2718
SUBERIC ACID (CAS# 505-48-6); (M-H)-Suberic acidME19798910457-8.281174.0886
SUCCINATE (CAS# 110-15-6); (M-H)-Succinic acidME1979901110-1.326118.0266
SUCROSE (CAS# 57-50-1); (M+HCOO)-SucroseME1979915988-0.643342.1168
TARTARIC ACID (CAS# 87-69-4); (M-H)-Tartaric acidME197992875-0.681150.0158
TAURINE (CAS# 107-35-7); (M-H)-TaurineME1979931123-0.639125.0148
TEREPHTHALATE (CAS# 100-21-0); (M-H)-Terephthalic acidME1979947489-5.853166.0256
THREONINE (CAS# 72-19-5); (M+HCOO)-[-H2O]ThreonineME1979956288-0.667119.0588
THROMBOXANE B2 (CAS# 54397-85-2); (M-H)-[-H2O]TXB2ME1979965283137-16.867370.234
THYMINE (CAS# 65-71-4); (M-H)-ThymineME1979971135-1.734126.0426
THYROTROPIN RELEASING HORMONE (CAS# 24305-27-9); (...Thyrotropin releasing hormoneME197998638678-1.499362.1727
TRANS-ACONITATE (CAS# 4023-65-8); (M-H)-trans-Aconitic acidME197999444212-1.169174.0165
TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)-trans-Vaccenic acidME1980005281127-22.939282.2563
TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-1,2,3-Propanetricarboxylic acidME19800114925-1.423176.0319
TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-[-H2O]1,2,3-Propanetricarboxylic acidME19800214925-1.36176.0312
TRICOSANOIC ACID (CAS# 2433-96-7); (M-H)-Tricosylic acidME19800317085-24.376354.3488
TRIDECANOIC ACID (CAS# 638-53-9); (M-H)-Tridecylic acidME19800412530-22.178214.1928
TRYPTOPHAN (CAS# 73-22-3); (2M-H)-TryptophanME1980056305-3.648204.0879
TRYPTOPHAN (CAS# 73-22-3); (M-H)-TryptophanME1980066305-3.652204.0893
TYROSINE (CAS# 60-18-4); (M-H)-TyrosineME1980076057-1.358181.0736
UDP-GALACTOSE (CAS# 2956-16-3); (M-H)-UDP-galactoseME19800844134987-1.083566.0557
UDP-GLUCOSE (CAS# 133-89-1); (M-H)-UDP-glucoseME19800953477679-1.083566.0557
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M-H)-UDP-N-acetylgalactosamineME19801123724461-0.859607.0825
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M-H)+[-H2O]UDP-N-acetylgalactosamineME19801023724461-0.814607.0868
UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M-H)-UDP-N-acetylglucosamineME198012445675-1.07607.0815
URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M-H)-Uracil-5-carboxylic acidME1980136971263-0.921156.0157
URATE (CAS# 69-93-2); (M-H)-Uric acidME1980141175-1.06168.0285
URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M-H)-UMPME1980186030-0.873324.037
URIDINE (CAS# 58-96-8); (M+CL)-UridineME1980156029-1.4244.0698
URIDINE (CAS# 58-96-8); (M-H)-UridineME1980176029-1.289244.069
URIDINE (CAS# 58-96-8); (M+HCOO)-UridineME1980166029-1.264244.0683
UROCANATE (CAS# 104-98-3); (M-H)-Urocanic acidME198019736715-0.659138.0426
URSODIOL (CAS# 128-13-2); (M-H)-Ursodeoxycholic acidME19802131401-21.709392.2934
URSODIOL (CAS# 128-13-2); (M+HCOO)-Ursodeoxycholic acidME19802031401-21.617392.2924
VALINE (CAS# 72-18-4); (M-H)-ValineME1980226287-0.792117.0779
XANTHINE (CAS# 69-89-6); (M-H)-XanthineME1980231188-1.312152.0334
XANTHOSINE 5'-PHOSPHATE (CAS# 523-98-8); (M-H)-XMPME19802573323-1.176364.0424
XANTHOSINE (CAS# 146-80-5); (M-H)-XanthosineME19802464959-2.314284.0742
XYLOSE (CAS# 58-86-6); (M+HCOO)-XyloseME198026135191-0.67150.0528
ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)-trans-ZeatinME198027449093-3.927219.1121
ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)-trans-ZeatinME198028449093-3.928219.1122


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
10-HYDROXYDECANOATE (CAS# 1679-53-4); (M+NA)+10-Hydroxydecanoic acidME1980356991989-13.181188.1414
16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+PC 16:0_18:0ME19803818631368-25.672761.5948
16:0 LYSO PC (CAS# 17364-16-8); (M+H)+LPC 16:0ME198036460602-22.274495.3328
16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+LPC 16:0ME198037460602-22.331495.3341
18:0 LYSO-PE (CAS# 69747-55-3); (2M+H)+LPE 18:0ME1980399547068-22.786481.3203
18:0 LYSO-PE (CAS# 69747-55-3); (2M+NA)+LPE 18:0ME1980409547068-22.476481.3177
1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8...1-Aminocyclopropanecarboxylic acidME1980295460234-1.033101.0478
1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+1-MethyladenosineME19803027476-3.032281.1125
1-METHYLNICOTINAMIDE (CAS# ); M+1-Methyl nicotinamideME198031457-0.677137.0709
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+[-H2O...MG 18:1ME1980325283468-22.87356.2905
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+MG 18:1ME1980335283468-22.705356.2933
1-PHENYLETHANOL (CAS# 1445-91-6); (M+H)+[-H2O]1-PhenylethanolME1980347409-2.896122.0731
20:0 LYSO PC (CAS# 108341-80-6); (M+H)+LPC 20:0ME19804824779473-23.261551.3936
20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+LPC 20:0ME19804924779473-22.872551.3958
24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+NA)+SM 18:1;O2/24:0ME19805044260127-28.101814.6984
25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+NA)+25-HydroxycholesterolME19805165094-23.063402.3473
2'-DEOXYGUANOSINE (CAS# 961-07-9); (2M+H)+DeoxyguanosineME198041187790-1.417267.0994
2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+H)+DeoxyguanosineME198042187790-1.786267.0965
2'-DEOXYINOSINE (CAS# 890-38-0); (2M+NA)+DeoxyinosineME19804365058-2.096252.0863
2'-DEOXYINOSINE (CAS# 890-38-0); (M+H)+DeoxyinosineME19804465058-2.129252.0873
2'-DEOXYINOSINE (CAS# 890-38-0); (M+NA)+DeoxyinosineME19804565058-2.108252.0842
2-METHYLMALEATE (CAS# 498-23-7); (M+H)+Citraconic acidME198046643798-2.531130.0269
2-METHYLPROPANAL OXIME (CAS# 151-00-8); (M+H)+[-H2...2-Methylpropanal oximeME1980479023-0.90387.0691
3-AMINO-4-HYDROXYBENZOIC ACID (CAS# 1571-72-8); (M...3-Amino-4-hydroxybenzoic acidME19805265083-1.423153.0416
3-AMINOISOBUTANOATE (CAS# 144-90-1); (M+H)+[-H2O]3-Aminoisobutanoic acidME19805364956-1.827103.0633
3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2...3beta-Hydroxy-5alpha-pregnan-20-oneME19806092787-20.766318.2537
3-DEHYDROXYCARNITINE (CAS# 407-64-7); (M+H)+3-DehydroxycarnitineME198054725-0.701145.1091
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+H)...3-Hydroxymethylglutaric acidME1980551662-1.963162.0513
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+NA...3-Hydroxymethylglutaric acidME1980561662-1.655162.0536
3-METHYL-2-BUTENAL (CAS# 107-86-8); (M+NA)+3-Methyl-2-butenalME19805761020-2.50884.058
3-METHYLADENINE (CAS# 5142-23-4); (M+NA)+3-MethyladenineME1980581673-0.97149.071
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+3-Methyladipic acidME19805912292-5.718160.0746
4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+4-Acetamidobutanoic acidME19806118189-1.854145.0744
4-HYDROXY-3-METHOXYPHENYLGLYCOL (CAS# 67423-45-4);...VanylglycolME198062688030-2.531184.0748
4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M+H)+4-Hydroxyphenyl acetateME198063127-4.71152.0459
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M+NA)...KetoleucineME19806470-4.728130.0639
4-PYRIDOXATE (CAS# 82-82-6); (M+H)+4-Pyridoxic acidME1980656723-1.946183.0531
4-QUINOLINECARBOXYLIC ACID (CAS# 486-74-8); (M+H)+4-Quinolinecarboxylic acidME19806610243-2.22173.0482
5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)...LathosterolME19807365728-24.572386.3549
5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+5-Aminopentanoic acidME198070138-0.814117.079
5'-DEOXYADENOSINE (CAS# 4754-39-6); (M+H)+5'-DeoxyadenosineME198067439182-2.783251.102
5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+H)+5-Hydroxyindoleacetic acidME1980711826-4.078191.0597
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+5'-MethylthioadenosineME198068439176-4.524297.0898
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+NA)+5'-MethylthioadenosineME198069439176-4.53297.0899
5-OXOPROLINE (CAS# 4042-36-8); (M+H)+Pyroglutamic acidME1980727405-1.162129.0427
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+Pimelic acidME198074385-5.723160.0746
ABRINE (CAS# 526-31-8); (M+H)+N(alpha)-Methyl-tryptophanME198075160511-3.558218.1035
ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M+NA)...AcetaminophenME1980761983-3.019151.0633
ACETOACETATE (CAS# 541-50-4); (M+H)+Acetoacetic acidME19807796-2.534102.0317
ACETYLCHOLINE (CAS# 51-84-3); M+AcetylcholineME198078187-3.911146.1168
ADENINE (CAS# 73-24-5); (M+H)+AdenineME198079190-0.922135.0545
ADENOSINE 5'-DIPHOSPHATE (CAS# 58-64-0); (M+H)+ADPME1980816022-0.936427.0294
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (2M+H)+AMPME1980826083-1.17347.0653
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+AMPME1980836083-0.977347.0632
ADENOSINE (CAS# 58-61-7); (M+H)+AdenosineME19808060961-1.77267.0965
ADP-RIBOSE (CAS# ); (M+H)+[-H2O]ADP-riboseME19808433576-1.057559.0676
AHBA (CAS# 76045-71-1); (M+H)+3-Amino-5-hydroxybenzoic acidME198085127115-1.426153.0416
ALANINE (CAS# 56-41-7); (M+H)+AlanineME1980865950-1.42989.0482
ALLOSE (CAS# 2595-97-3); (M+H)+[-H2O]AlloseME198087439507-1.962180.0619
ALLOSE (CAS# 2595-97-3); (M+NA)+[-H2O]AlloseME198088439507-1.655180.0641
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+NA)+alpha-Linolenic acidME1980895280934-22.835278.2223
ASCORBATE (CAS# 50-81-7); (M+H)+[-H2O]Vitamin CME19809054670067-1.131176.031
AZELAIC ACID (CAS# 123-99-9); (M+NA)+Azelaic acidME1980912266-10.766188.1057
BENZOIN (CAS# 119-53-9); (M+NA)+BenzoinME198092667422-13.145212.0852
BETA-ALANINE (CAS# 107-95-9); (M+H)+beta-AlanineME198093239-0.69189.048
BETAINE (CAS# 107-43-7); (M+H)+BetaineME198095247-0.738117.079
BETAINE (CAS# 107-43-7); (M+NA)+BetaineME198096247-0.498117.0785
BETA-MALTOSE (CAS# 69-79-4); (M+NA)+MaltoseME198094439186-1.039342.1155
BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)...Bis(2-ethylhexyl)phthalateME1980978343-23.099390.2777
BOC-ALA-OH (CAS# 15761-38-3); (M+NA)+-ME19809885082-9.462189.1015
CADAVERINE (CAS# 462-94-2); (M+NA)+CadaverineME198099273-0.799102.1157
CALCIDIOL (CAS# 19356-17-3); (M+NA)+25-Hydroxyvitamin D3ME1981005283731-22.764400.3344
CARNOSINE (CAS# 305-84-0); (M+H)+CarnosineME198101439224-0.584226.1049
CELLOBIOSE (CAS# 528-50-7); (M+NA)+CellobioseME198102294-1.036342.1131
CHOLATE (CAS# 81-25-4); (M+NA)+Cholic acidME198103221493-20.342408.2849
CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O]CholesterolME1981045997-24.572386.3549
CHOLINE (CAS# 62-49-7); M+CholineME198105305-0.674104.1076
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+Choline phosphateME1981061014-0.812183.0658
CIS-VACCENIC ACID (CAS# 506-17-2); (M+K)+cis-Vaccenic acidME1981075282761-22.928282.2534
CIS-ZEATIN (CAS# 1637-39-4); (M+H)+cis-ZeatinME198108688597-3.931219.1121
CITRATE (CAS# 77-92-9); (M+NA)+Citric acidME198109311-1.06192.0273
CITRULLINE (CAS# 372-75-8); (M+H)+CitrullineME1981109750-0.509175.0951
CITRULLINE (CAS# 372-75-8); (M+NA)+CitrullineME1981119750-0.729175.0974
CORTISOL (CAS# 50-23-7); (M+NA)+CortisolME1981125754-13.833362.21
CREATINE (CAS# 57-00-1); (M+H)+CreatineME198113586-0.694131.0695
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+H...CDP-cholineME19811413804-0.69488.1062
DAMP (CAS# 653-63-4); (M+H)+dAMPME19812012599-1.047331.0654
DEBRISOQUIN (CAS# 581-88-4); (M+H)+DebrisoquineME1981212966-5.145175.11
DECANOATE (CAS# 334-48-5); (2M+NA)+Capric acidME1981222969-22.786172.1458
DEOXYCHOLIC ACID (CAS# 83-44-3); (2M+NA)+Deoxycholic acidME198123222528-21.696392.2901
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+NA)+Deoxycholic acidME198124222528-21.755392.2911
DESLORATADINE (CAS# 100643-71-8); (M+H)+DesloratadineME198125124087-10.139310.1267
DESMOSTEROL (CAS# 313-04-2); (M+H)+[-H2O]DesmosterolME198126439577-24.146384.3367
D-GALACTOSAMINE (CAS# 7535-00-4); (M+H)+[-H2O]GalactosamineME1981153034366-0.893179.0792
D-GALACTOSAMINE (CAS# 7535-00-4); (M+NA)+GalactosamineME1981163034366-0.9179.0807
DGDP (CAS# 653-63-4); (M+H)+dGDPME198127439220-1.038427.0266
D-GLUCOSAMINE (CAS# 3416-24-8); (M+NA)+GlucosamineME198117439213-0.903179.0807
DGMP (CAS# 902-04-5); (M+H)+dGMPME1981286994968-1.345347.0635
D-MANNOSAMINE (CAS# 14307-02-9); (M+H)+[-H2O]2-Amino-2-deoxy-D-mannoseME1981183034366-0.893179.0792
D-MANNOSAMINE (CAS# 14307-02-9); (M+NA)+2-Amino-2-deoxy-D-mannoseME1981193034366-0.903179.0807
EDTA (CAS# 60-00-4); (M+NA)+Edetic acidME1981296049-1.173292.0909
ELAIDIC ACID (CAS# 112-79-8); (M+NA)+Elaidic acidME198130637517-22.805282.2558
ETHANOLAMINE (CAS# 141-43-5); (2M+NA)+[-H2O]EthanolamineME198131700-0.82361.0531
FERULATE (CAS# 1135-24-6); (M+H)+[-H2O]trans-Ferulic acidME198132445858-7.646194.0561
FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M+H)...FADME198133643975-6.401785.1583
FOLIC ACID (CAS# 59-30-3); (M+H)+Folic acidME1981346037-5.928441.1404
FOLIC ACID (CAS# 59-30-3); (M+NA)+Folic acidME1981356037-5.934441.1389
FRUCTOSE (CAS# 57-48-7); (M+NA)+FructoseME1981365984-0.757180.0631
GALACTURONIC ACID (CAS# 91510-62-2); (M+NA)+[-H2O]Galacturonic acidME19813784740-0.558194.0434
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)...gamma-GlutamylcysteineME198138123938-1.152250.0648
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)...gamma-GlutamylcysteineME198139123938-1.005250.0626
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+NA)+gamma-Linolenic acidME1981405280933-22.835278.2223
GDPGLUCOSE (CAS# ); (M+NA)+GDP-glucoseME198141644106-1.492605.0755
GDPMANNOSE (CAS# ); (M+H)+GDP-mannoseME19814218396-0.964605.0759
GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O]GlucoseME1981435793-1.041180.0627
GLUCOSE (CAS# 50-99-7); (M+NA)+GlucoseME1981445793-0.757180.0631
GLUTAMATE (CAS# 56-86-0); (M+H)+Glutamic acidME19814533032-0.68147.0545
GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O]Glutamic acidME19814633032-0.83147.0536
GLUTAMINE (CAS# 56-85-9); (M+NA)+GlutamineME1981475961-0.699146.07
GLUTATHIONE (CAS# 27025-41-8); (M+H)+GlutathioneME198148124886-1.365612.152
GLUTATHIONE (CAS# 27025-41-8); (M+H2)+2GlutathioneME198149124886-1.367612.1542
GLYCERALDEHYDE (CAS# 367-47-5); (2M+NA)+[-H2O]GlyceraldehydeME19815079014-1.65690.0324
GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M+NA)+[-H2O]Glycolithocholic acidME198151115245-21.674433.3218
GUANINE (CAS# 73-40-5); (M+H)+GuanineME198152764-1.029151.0479
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (2M+H)+GMPME1981556804-0.986363.0544
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M+H)+GMPME1981566804-0.983363.0583
GUANOSINE (CAS# 118-00-3); (M+H)+GuanosineME1981536802-1.749283.0918
GUANOSINE (CAS# 118-00-3); (M+NA)+GuanosineME1981546802-1.823283.091
HIPPURATE (CAS# 495-69-2); (M+NA)+Hippuric acidME198157464-4.773179.059
HOMOVANILLATE (CAS# 306-08-1); (M+H)+Homovanillic acidME1981581738-5.721182.0585
HYPOXANTHINE (CAS# 68-94-0); (M+NA)+HypoxanthineME198159790-1.131136.0385
IMIDAZOLE-4-ACETATE (CAS# 645-65-8); (M+H)+Imidazoleacetic acidME19816096215-0.814126.0424
INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M+H)+IndoleacetaldehydeME198161800-1.853159.0698
INDOLE-3-ACETAMIDE (CAS# 879-37-8); (M+NA)+1H-Indole-3-acetamideME198162397-5.498174.0788
INOSINE (CAS# 58-63-9); (M+H)+InosineME1981636021-1.717268.0821
INOSINE (CAS# 58-63-9); (M+NA)+InosineME1981646021-1.832268.0811
ISOLEUCINE (CAS# 73-32-5); (M+H)+IsoleucineME1981656306-1.616131.0946
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+NA)+Jasmonic acidME1981665281166-13.194210.1252
KYNURENINE (CAS# 343-65-7); (M+H)+KynurenineME198167161166-2.23208.0849
KYNURENINE (CAS# 343-65-7); (M+NA)+KynurenineME198168161166-2.229208.0853
L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+[-H2O]AllothreonineME19816999289-0.966119.0584
L-ARGININE (CAS# 74-79-3); (M+H)+ArginineME1981706322-0.702174.1105
L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (...-ME19817116217579-0.837176.1071
L-CARNITINE (CAS# 541-15-1); (M+H)+CarnitineME19817210917-0.682161.105
LEUCINE (CAS# 328-39-2); (M+H)+LeucineME1981766106-1.616131.0946
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+LTB4ME1981775280492-20.737336.2284
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+[-H2O]LTB4ME1981785280492-20.897336.2298
L-HISTIDINE (CAS# 71-00-1); (M+H)+HistidineME1981736274-0.814155.0692
L-HISTIDINOL (CAS# 4836-52-6); (M+H)+L-HistidinolME198174165271-0.316141.0912
LITHOCHOLIC ACID (CAS# 434-13-9); (M+NA)+Lithocholic acidME1981799903-22.302376.3009
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M+H)+TryptophanME19817516217285-3.651206.0858
MALATE (CAS# 636-61-3); (M+NA)+Malic acidME198180222656-1.099134.0203
MELANIN (CAS# 8049-97-6); (M+H)+MelaninME1981816325610-1.192318.0665
METHIONINE (CAS# 63-68-3); (M+H)+MethionineME1981826137-1.026149.0511
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+NA)...Methyl beta-D-galactosideME19818394214-0.922194.0788
METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+Methyl jasmonateME1981845281929-15.966224.1403
MYO-INOSITOL (CAS# 87-89-8); (M+NA)+Myo-inositolME198185892-0.69180.0638
N1-ACETYLSPERMINE (CAS# 77928-70-2); (M+H)+N1-AcetylspermineME198210916-0.785244.226
N6-(DELTA2-ISOPENTENYL)-ADENINE (CAS# 2365-40-4); ...N6-IsopentenyladenineME19821192180-7.702203.1184
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+H)+[-H...N-Acetyl-D-glucosamineME198186446101-0.875221.0888
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+N-Acetylglutamic acidME198188185-1.313189.064
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+...N-Acetylglutamic acidME198189185-1.266189.065
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+NA)...N-Acetylglutamic acidME198190185-1.21189.0642
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+N-AcetylmethionineME198191448580-4.078191.0605
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+N-AcetylmethionineME198192448580-4.08191.0621
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+N-AcetylserineME19819365249-0.78147.0545
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O]N-AcetylserineME19819465249-0.9147.0536
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+NA)+N-AcetylserineME19819565249-0.829147.0544
N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+H)+N-Acetyl-D-tryptophanME198187439917-8.026246.1017
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+H)+[-H2...N-Acetyl-D-galactosamineME19820035717-0.902221.0888
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+NA)+N-Acetyl-D-galactosamineME19820135717-1.063221.0907
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+N-AcetylalanineME19819688064-1.225131.0585
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+[-H2O]N-AcetylalanineME19819788064-1.278131.0588
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+N-AcetylalanineME19819888064-1.371131.058
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+NA)+N-AcetylleucineME19819975619-7.173173.1053
N-ACETYLPUTRESCINE (CAS# 18233-70-0); (M+H)+N-AcetylputrescineME198202122356-0.572130.1105
NAD (CAS# 53-84-9); (M+2H)+2NAD+ME1982125893-1.058663.1101
NAD (CAS# 53-84-9); (M+H)+NAD+ME1982135893-1.037663.1104
NAD (CAS# 53-84-9); (M+NA)+NAD+ME1982145893-1.048663.1088
N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+N(2)-AcetyllysineME19820392907-0.972188.1155
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+H)+N-CyclohexylformamideME19820413017-7.961127.0992
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+N-CyclohexylformamideME19820513017-7.949127.0995
NICOTINAMIDE (CAS# 98-92-0); (M+H)+NiacinamideME198215936-1.137122.0477
NICOTINE (CAS# 54-11-5); (M+H)+NicotineME198216157672-1.301162.1141
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+H)+N-Methyl-D-aspartic acidME1982064376-0.68147.0545
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+NA)+N-Methyl-D-aspartic acidME1982074376-0.829147.0544
N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+N-Methyl-glutamic acidME198208439377-1.958161.07
N-METHYLNICOTINATE (CAS# 535-83-1); (M+H)+TrigonellineME1982095570-0.711137.0468
NORLEUCINE (CAS# 327-57-1); (M+H)+NorleucineME19821721236-1.616131.0946
NORMETANEPHRINE (CAS# 0); (M+H)+[-H2O]NormetanephrineME198218688100-2.572183.0882
NORVALINE (CAS# 6600-40-4); M+[-CO2H]NorvalineME19822065098-0.898117.0797
NORVALINE (CAS# 6600-40-4); (M+H)+NorvalineME19821965098-0.899117.079
O-ACETYLCARNITINE (CAS# 461-77-8); (M+H)+CAR 2:0ME19822118230-0.968203.115
OLEIC ACID (CAS# 112-80-1); (M+NA)+Oleic acidME198222445639-22.527282.2564
OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+Ophthalmic acidME1982237018721-1.246289.1253
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+2H)+2Oxidized glutathioneME19822465359-1.367612.1542
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+H)+Oxidized glutathioneME19822565359-1.365612.152
PALATINOSE (CAS# 343336-76-5); (M+NA)+PalatinoseME198226439559-1.039342.1155
PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+CAR 16:0ME19822711953816-21.335399.335
PANTOTHENATE (CAS# 79-83-4); (M+H)+Pantothenic acidME1982286613-3.276219.1086
PANTOTHENATE (CAS# 79-83-4); (M+NA)+Pantothenic acidME1982296613-3.272219.1108
PARAXANTHINE (CAS# 611-59-6); (M+NA)+ParaxanthineME1982304687-4.515180.065
PHENYLALANINE (CAS# 63-91-2); (M+H)+PhenylalanineME1982316140-2.508165.0777
PHENYLALANINE (CAS# 63-91-2); (M+NA)+PhenylalanineME1982326140-2.492165.0774
PINITOL (CAS# 10284-63-6); (M+NA)+PinitolME198233164619-0.922194.0788
PROLINE (CAS# 147-85-3); (M+H)+ProlineME198234145742-0.715115.0634
PROLINE (CAS# 147-85-3); (M+NA)+ProlineME198235145742-0.705115.0642
PROSTAGLANDIN E2 (CAS# 363-24-6); (M+NA)+PGE2ME1982365280360-16.589352.2227
PURINE (CAS# 120-73-0); (M+H)+PurineME1982371044-1.401120.0432
PURINE (CAS# 120-73-0); (M+NA)+PurineME1982381044-1.451120.0432
PUTRESCINE (CAS# 110-60-1); (M+H)+PutrescineME1982391045-0.54188.1004
PYRIDOXAL (CAS# 66-72-8); (M+H)+PyridoxalME1982401050-1.089167.0579
PYRIDOXAL (CAS# 66-72-8); (M+H)+[-H2O]PyridoxalME1982411050-2.095167.0596
PYRIDOXINE (CAS# 65-23-6); (M+H)+PyridoxineME1982421054-1.148169.0728
RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)...MG 14:0ME19824379050-22.155302.2446
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+S-AdenosylhomocysteineME198244439155-1.545384.1239
S-ADENOSYLMETHIONINE (CAS# 29908-03-0); (M+H)+S-AdenosylmethionineME19824534755-0.776398.1387
SARCOSINE (CAS# 107-97-1); (M+H)+SarcosineME1982461088-0.69589.048
SERINE (CAS# 56-45-1); (M+H)+SerineME198247617-1.041105.0419
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+...sn-Glycero-3-phosphocholineME198248439285-0.724257.103
SPERMIDINE (CAS# 124-20-9); (M+H)+SpermidineME1982491102-0.579145.1578
SUBERIC ACID (CAS# 505-48-6); (M+NA)+Suberic acidME19825010457-8.282174.0902
SUCROSE (CAS# 57-50-1); (M+NA)+SucroseME1982515988-1.039342.1155
TAUROLITHOCHOLATE (CAS# 516-90-5); (2M+H)+Taurolithocholic acidME198252439763-21.891483.3052
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+Taurolithocholic acidME198253439763-21.653483.2971
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+[-H2O]Taurolithocholic acidME198254439763-22.065483.3036
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+NA)+Taurolithocholic acidME198255439763-21.609483.3024
THIAMIN (CAS# 59-43-8); M+ThiamineME1982561130-0.683265.1126
THREONINE (CAS# 72-19-5); (M+H)+[-H2O]ThreonineME1982576288-1.032119.0584
THYMINE (CAS# 65-71-4); (M+H)+ThymineME1982581135-1.729126.0427
THYROTROPIN RELEASING HORMONE (CAS# 24305-27-9); (...Thyrotropin releasing hormoneME198259638678-1.28362.17
TRANS-3'-HYDROXYCOTININE (CAS# 34834-67-8); (M+NA)...trans-3-HydroxycotinineME198260107963-1.011192.0918
TRICARBALLYLIC ACID (CAS# 99-14-9); (M+H)+[-H2O]1,2,3-Propanetricarboxylic acidME19826114925-1.391176.0308
TRYPTAMINE (CAS# 61-54-1); (M+H)+TryptamineME1982621150-3.842160.0994
TRYPTOPHANAMIDE (CAS# 20696-57-5); (M+NA)+TryptophanamideME198265439356-2.523203.106
TRYPTOPHAN (CAS# 73-22-3); (M+H)+TryptophanME1982636305-3.651204.0894
TRYPTOPHAN (CAS# 73-22-3); (M+NA)+TryptophanME1982646305-3.65204.0901
TYROSINE (CAS# 60-18-4); (M+H)+TyrosineME1982666057-1.34181.0736
TYROSINE (CAS# 60-18-4); (M+NA)+TyrosineME1982676057-1.23181.0725
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M+NA)+UDP-N-acetylgalactosamineME19826823724461-0.842607.0812
UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+H)+UDP-N-acetylglucosamineME198269445675-1.502607.0862
UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+NA)...UDP-N-acetylglucosamineME198270445675-1.191607.0784
URSODIOL (CAS# 128-13-2); (M+NA)+Ursodeoxycholic acidME19827131401-21.734392.2911
VALINE (CAS# 72-18-4); (M+H)+ValineME1982726287-0.899117.079
VALINE (CAS# 72-18-4); (M+NA)+ValineME1982736287-0.564117.0785
VITAMIN B12 (CAS# 68-19-9); (M+2H)+2Vitamin B12ME198274118701016-7.0051354.5598
VITAMIN B12 (CAS# 68-19-9); (M+2NA)+2Vitamin B12ME198275118701016-7.0111354.5677
XANTHINE (CAS# 69-89-6); (M+H)+XanthineME1982761188-1.165152.0329
ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+trans-ZeatinME198277449093-3.931219.1121


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