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Analysis: Reversed phase LC-MS Positive

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
11-dehydrocorticosterone11-DehydrocorticosteroneME273422--4533.8-
1-(3-aminopropyl)-2-pyrrolidone-ME27341282111-1350-
1-arachidonoyl-GPC (20:4)*LPC 20:4/0:0ME273413-C052085552-
1-linolenoyl-GPC (18:3)*LPC 18:3ME273414--5506-
1-linoleoyl-GPC (18:2)LPC 18:2/0:0ME27341511988421C041005575.9-
1-methylimidazoleacetateMethylimidazoleacetic acidME27341675810C05828833-
1-methylnicotinamide1-Methyl nicotinamideME27341710129985C02918691.3-
1-oleoyl-GPC (18:1)LPC 18:1/0:0ME27341816081932-5700-
1-palmitoleoyl-GPC (16:1)*LPC 16:1/0:0ME27341924779461-5525-
1-palmitoyl-GPC (16:0)LPC 16:0/0:0ME27342086554-5670-
1-stearoyl-GPC (18:0)LPC 18:0/0:0ME273421497299-5847-
2-aminoadipatealpha-Aminoadipic acidME273424469C00956793.3-
2-aminobutyrate2-Aminobutyric acidME273425439691C02261766.7-
2-aminoheptanoate2-Aminoheptanoic acidME273426227939-2530-
2-aminooctanoate2-Aminocaprylic acidME27342769522-3355-
2'-deoxycytidineDeoxycytidineME27342313711C008811252.2-
2-methylbutyrylcarnitine (C5)CAR 4:0;2MeME2734286426901-2465-
2-methylbutyrylglycine2-MethylbutyrylglycineME273429193872-2582.2-
2-methylmalonyl carnitineCAR DC3:0;2MeME27343053481628-1552.7-
2-oxindole-3-acetate2-Oxindole-3-acetateME2734313080590-3208-
2-palmitoleoyl-GPC (16:1)*LPC 0:0/16:1ME273432--5490-
2-palmitoyl-GPC (16:0)*LPC 0:0/16:0ME27343315061532-5610-
2-piperidinone2-PiperidinoneME27343412665-2047-
2-stearoyl-GPC (18:0)*LPC 18:0ME27343510208382-5777-
3-methoxytyrosine3-MethoxytyrosineME2734361670-1771-
3-methylcrotonylglycine3-MethylcrotonylglycineME273437169485-2573.6-
3-methylglutarylcarnitine (1)CAR DC5:0;3MeME273438128145-1870-
3-ureidopropionateUreidopropionic acidME273439111C026421090.6-
4-acetamidobutanoate4-Acetamidobutanoic acidME27344018189C029461721.3-
4-guanidinobutanoate4-Guanidinobutanoic acidME273441500C010351150-
4-hydroxybutyrate (GHB)4-Hydroxybutyric acidME27344210413C009891480-
4-imidazoleacetateImidazoleacetic acidME27344396215C02835757-
5,6-dihydrothymineDihydrothymineME27344493556C009061654.2-
5,6-dihydrouracilDihydrouracilME273445649C004291148-
5-hydroxyindoleacetate5-Hydroxyindoleacetic acidME2734461826C056352559.9-
5-methyl-2'-deoxycytidine5-Methyl-2'-deoxycytidineME273447440055C035921481-
5-methylthioadenosine (MTA)5'-MethylthioadenosineME273448439176C001702444.9-
6-oxopiperidine-2-carboxylic acid6-oxopiperidine-2-carboxylic acidME2734493014237-1826.6-
7-methylguanine7-MethylguanineME27345011361C022421395.6-
acetylcarnitineCAR 2:0ME2734511C025711166.9-
acisogaAcisogaME273452129397-2290-
adenineAdenineME273453190C001471002-
adenosineAdenosineME27345460961C002121625.3-
adenosine 5'-monophosphate (AMP)AMPME2734556083C000201208-
adipateAdipic acidME273456196C061042460.4-
alanineAlanineME2734575950C00041696-
anthranilate2-Aminobenzoic acidME273458227C001083220-
arginineArginineME273459232C00062700-
beta-hydroxyisovaleroylcarnitineCAR 4:0;OH,MeME273460--1701-
betaineBetaineME273461247C00719734-
biopterinBiopterinME273462445040C063131562.7-
butyrylcarnitineCAR 4:0ME273463439829C028621977-
carnitineCarnitineME27346510917C00318688.9-
C-glycosyltryptophanC-GlycosyltryptophanME27346410981970-1907-
cholineCholineME273466305C00114675-
cis-4-decenoyl carnitineCAR 10:1ME273467--4468-
citrullineCitrullineME2734689750C00327730.3-
corticosteroneCorticosteroneME2734695753C021404851.2-
creatineCreatineME273470586C00300771-
creatinineCreatinineME273471588C00791730.8-
cysteine-glutathione disulfideS-Glutathionyl-cysteineME2734724247235-824-
cytidineCytidineME2734736175C004751075.9-
cytidine 5'-monophosphate (5'-CMP)CMPME2734746131C00055890-
daidzeinDaidzeinME2734755281708C102084179-
deoxycarnitine3-DehydroxycarnitineME273476134C01181742.4-
dihydrobiopterin4a-Carbinolamine tetrahydrobiopterinME2734771879C002681515-
dimethylarginine (SDMA + ADMA)DimethylarginineME273479123831C03626810-
dimethylglycineDimethylglycineME273480673C01026719.4-
dimethyl sulfoneDimethyl sulfoneME2734786213C111421035-
ectoineEctoineME273481126041C06231823-
ergothioneineErgothioneineME2734823032311C05570823-
gamma-glutamylalaninegamma-GlutamylalanineME273484440103-1116-
gamma-glutamyl-epsilon-lysineEpsilon-(gamma-Glutamyl)-lysineME27348365254-760-
gamma-glutamylglutamategamma-Glutamylglutamic acidME27348592865C052821045-
gamma-glutamylglutaminegamma-GlutamylglutamineME273486150914C05283817.9-
gamma-glutamylisoleucine*gamma-GlutamylisoleucineME27348714253342-2661-
gamma-glutamylleucinegamma-GlutamylleucineME273488151023-2757.2-
gamma-glutamylmethioninegamma-GlutamylmethionineME2734897009567-2016.5-
gamma-glutamylphenylalaninegamma-GlutamylphenylalanineME273490111299-2865-
gamma-glutamylthreonine*gamma-GlutamylthreonineME273491--996.6-
gamma-glutamyltryptophangamma-GlutamyltryptophanME2734923989307-3035-
gamma-glutamyltyrosinegamma-GlutamyltyrosineME27349394340-2080.4-
gamma-glutamylvalinegamma-GlutamylvalineME2734947015683-2045-
glutamateGlutamic acidME273495611C00025710-
glutamineGlutamineME2734965961C00064680-
glutarylcarnitine (C5)CAR 5:0ME27349771464488-1583.3-
glutathione, oxidized (GSSG)Oxidized glutathioneME27349865359C001271512-
glycerophosphorylcholine (GPC)sn-Glycero-3-phosphocholineME27349971920C00670709.9-
glyciteinGlyciteinME2735005317750C145364248-
glycylisoleucineGly-IleME27350188079-2080-
glycylleucineGly-LeuME27350292843C021552190.9-
glycylvalineGly-ValME27350397417-1561.6-
guanidinosuccinateGuanidinosuccinic acidME27350497856C03139742.9-
guanineGuanineME273505764C002421035-
guanosine 5'- monophosphate (5'-GMP)GMPME2735066804C001441300-
hemeHemeME27350726945C000325003-
hexanoylcarnitineCAR 6:0ME2735086426853-3194-
homocitrullineHomocitrullineME27350965072C02427821.7-
homostachydrine*(S)-HomostachydrineME273510441447C082831211-
hydroxybutyrylcarnitine*CAR 4:0;OHME27351153481617-1477-
imidazole lactateImidazolelactic acidME273512440129C05568782.7-
imidazole propionateImidazole propanoateME27351370630-1020-
indoleacetateIndoleacetic acidME273514802C009543766.3-
indolelactateIndolelactic acidME27351592904C020433514-
indolepropionate3-Indolepropionic acidME2735163744-4147.9-
indolin-2-oneIndolin-2-oneME273517321710C123123386-
isobutyrylcarnitineCAR 3:0;2MeME273518168379-1955.1-
isobutyrylglycineIsobutyrylglycineME27351910855600-2009-
isoleucineIsoleucineME2735206306C004071599-
isoleucylglycineIle-GlyME273521342532-1740-
isovalerylcarnitineCAR 4:0;3MeME2735226426851-2504.9-
kynurenineKynurenineME273523161166C003281902.1-
laurylcarnitineCAR 12:0ME27352410427569-5070-
leucineLeucineME2735256106C001231680.2-
linoleoylcarnitine*CAR 18:2ME2735266450015-5190-
lysineLysineME2735275962C00047613.8-
methionineMethionineME2735286137C000731250-
methionine sulfoxideMethionine sulfoxideME273529158980C02989741.1-
methyl glucopyranoside (alpha + beta)Methyl glucoseME273530--1090-
methyl indole-3-acetateIndole-3-methyl acetateME27353174706-4350-
myristoleoylcarnitine*CAR 14:1ME273532--5120-
myristoylcarnitineCAR 14:0ME27353353477791-5142.1-
N1-Methyl-2-pyridone-5-carboxamideN1-Methyl-2-pyridone-5-carboxamideME27355069698C058421688-
N1-methyladenosine1-MethyladenosineME27355127476C024941399-
N1-methylguanosine1-MethylguanosineME27355296373-1869-
N2-acetyllysineN(2)-AcetyllysineME27355492907C12989836-
N2,N2-dimethylguanosineN2,N2-DimethylguanosineME27355392919-2168-
N4-acetylcytidineN4-AcetylcytidineME273555107461-2040-
N6-acetyllysineN6-AcetyllysineME27355692832C027271140-
N6-carbamoylthreonyladenosineN6-Carbamoyl-L-threonyladenosineME273557161466-2673-
N6-succinyladenosineSuccinyladenosineME273558--2222-
N-6-trimethyllysineN-6-TrimethyllysineME273534440120C03793690-
N-acetyl-1-methylhistidine*N-Acetyl-3-methylhistidineME273535--987-
N-acetyl-3-methylhistidine*N-Acetyl-3-methylhistidineME273536193270-917-
N-acetylarginineN-AcetylarginineME27353967427C025621116-
N-acetylasparagineN-AcetylasparagineME27354099715-961.6-
N-acetyl-aspartyl-glutamate (NAAG)N-Acetyl-Asp-GluME2735375255C122701575.4-
N-acetyl-beta-alanineN-Acetyl-beta-alanineME27353876406C010731471-
N-acetylcarnosineN-AcetylcarnosineME2735419903482-1166-
N-acetylglutamateN-Acetylglutamic acidME27354270914C006241492-
N-acetylglutamineN-AcetylglutamineME273543182230C027161193-
N-acetylhistidineN-AcetylhistidineME27354475619C02997848-
N-acetylkynurenine (2)N-AcetylkynurenineME273545--3114-
N-acetylputrescineN-AcetylputrescineME273546122356C02714840-
N-delta-acetylornithineN(5)-Acetyl-ornithineME2735479920500-887-
nicotinamideNiacinamideME273559936C001531271.1-
nicotinate ribonucleosideD-RibosylnicotinateME273560161234C058411085-
N-methylpipecolateN-methyl pipecolic acidME27354811862129-1129-
N-methylprolineN-Methyl-prolineME273549557-831-
octanoylcarnitineCAR 8:0ME273561123701C028384090-
oleoylcarnitineCAR 18:1ME2735626441392-5215-
ophthalmateOphthalmic acidME2735637018721-1462-
ornithineOrnithineME2735646262C00077614-
palmitoylcarnitineCAR 16:0ME273565461C029905204-
phenylacetylglycinePhenylacetylglycineME27356668144C055983090-
phenylalaninePhenylalanineME2735676140C000792050-
phenylcarnitine*-ME273568--2629.9-
phenylpropionylglycinePhenylpropionylglycineME273569152323-3625-
picolinatePicolinic acidME2735701018C101641117-
pipecolatePipecolic acidME273571849C004081120-
pro-hydroxy-proPro-hydroxyProME27357211673055-950-
prolineProlineME273573145742C00148805-
prolylglycinePro-GlyME2735747408076-875-
propionylcarnitineCAR 3:0ME273575107738C030171590-
pyridoxalPyridoxalME2735761050C002501203-
pyroglutamine*PyroglutamineME273577134508-750-
riboflavin (Vitamin B2)RiboflavinME273578493570C002553098.3-
serineSerineME2735815951C00065676.7-
serotoninSerotoninME2735825202C007801654-
S-methylcysteineMethylcysteineME27357924417-848-
S-methylglutathioneS-MethylglutathioneME2735803605667C113471600-
spermidineSpermidineME2735831102C00315533.5-
spermineSpermineME2735841103C00750500.4-
stachydrineStachydrineME273585115244C10172838.7-
stearoylcarnitineCAR 18:0ME2735866426855-5256-
succinylcarnitineCAR DC4:0ME273587--1419-
threonineThreonineME2735886288C00188701.5-
thymidineThymidineME2735895789C002141979.5-
tigloylglycineTiglylglycineME2735906441567-2518-
tiglyl carnitineCAR 4:1;2MeME27359122833596-2354-
trans-4-hydroxyprolinetrans-4-HydroxyprolineME2735925810C01157685-
trans-urocanateUrocanic acidME273593736715C007851125.4-
trigonelline (N'-methylnicotinate)TrigonellineME2735945570C01004771.8-
tryptophanTryptophanME2735956305C000782440-
tyrosineTyrosineME2735966057C000821516.3-
uracilUracilME2735971174C001061152.2-
ureaUreaME2735981176C00086739-
valerylcarnitineCAR 5:0ME2735996426903-2555-
valineValineME2736006287C001831042.1-
xanthosineXanthosineME27360164959C017621827-
xanthurenateXanthurenic acidME2736025699C024702655.6-


Analysis: Reversed phase LC-MS Negative

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
10-heptadecenoate (17:1n7)10Z-Heptadecenoic acidME2736345312435-5555-
10-nonadecenoate (19:1n9)Nonadeca-10Z-enoic acidME2736355312513-5780-
10-undecenoate (11:1n1)10-Hendecenoic acidME273636--5085.8-
1,11-undecanedicarboxylateTridecanedioic acidME27360310458-3530-
1-(1-enyl-oleoyl)-GPE (P-18:1)*LPE P-18:1 or LPE O-18:2ME273606--6250-
1-(1-enyl-palmitoyl)-GPE (P-16:0)*LPE P-16:0 or LPE O-16:1ME273607--6285-
1-(1-enyl-stearoyl)-GPE (P-18:0)*LPE P-18:0 or LPE O-18:1ME273608--6500-
12,13-DiHOME12,13-DiHOMEME27363710236635C148295137-
1,2,3-benzenetriol sulfate (2)-ME273604--1709-
12-HEPE12-HEPEME27363810041593-5265-
12-HETE12-HETEME2736395312983-5326-
13-HODE + 9-HODEHODEME27364043013-5275-
1,5-anhydroglucitol (1,5-AG)1,5-AnhydrosorbitolME27360564960C07326802-
15-methylpalmitate (isobar with 2-methylpalmitate)15-Methylpalmitic acidME27364117903417-5695-
16-hydroxypalmitateJuniperic acidME27364210466C182185236.2-
17-HDoHe17-HDoHEME2736436439179-5295-
17-methylstearateXi-17-Methyloctadecanoic acidME2736443083779-5993-
1-arachidonoyl-GPA (20:4)LPA 20:4/0:0ME273609--5499-
1-arachidonoyl-GPE (20:4)*LPE 20:4/0:0ME27361042607465-5874-
1-arachidonoyl-GPI (20:4)*LPI 20:4/0:0ME273611--5482-
1-arachidonylglycerol (20:4)MG 20:4ME2736125282281C138576450-
1-dihomo-linolenylglycerol (alpha, gamma)MG 18:3ME273613--6220-
1-dihomo-linoleoylglycerol (20:2)MG 20:2ME273614--6800-
1-docosahexaenoylglycerol (22:6)MG 22:6ME273615--6150-
1-linolenoylglycerol (18:3)MG 18:3ME27361653480978-6214-
1-linoleoylglycerol (18:2)MG 18:2ME2736195283469-6477-
1-linoleoylglycerophosphoserine*LPS 18:2ME273620--5500-
1-linoleoyl-GPE (18:2)*LPE 18:2/0:0ME27361752925130-5900-
1-linoleoyl-GPI (18:2)*LPI 18:2/0:0ME273618--5494-
1-methylhistidine1-MethylhistidineME27362192105C011521227-
1-oleoylglycerol (18:1)MG 18:1/0:0/0:0ME2736255283468-6794-
1-oleoyl-GPE (18:1)LPE 18:1/0:0ME2736229547071-6125.1-
1-oleoyl-GPG (18:1)*LPG 18:1/0:0ME273623--5610-
1-oleoyl-GPI (18:1)*LPI 18:1/0:0ME273624--5599-
1-palmitoylglycerol (16:0)MG 16:0/0:0/0:0ME27363014900-6400-
1-palmitoyl-GPA (16:0)LPA 16:0/0:0ME2736266419701C040365600-
1-palmitoyl-GPE (16:0)LPE 16:0/0:0ME2736279547069-6057.2-
1-palmitoyl-GPG (16:0)*LPG 16:0/0:0ME2736283300276-5570-
1-palmitoyl-GPI (16:0)*LPI 16:0/0:0ME273629--5564-
1-pentadecanoylglycerol (15:0)MG 15:0ME273631190750-6200-
1-stearoyl-GPE (18:0)LPE 18:0/0:0ME2736329547068-6514-
1-stearoyl-GPI (18:0)LPI 18:0/0:0ME273633--5794.3-
2-(4-hydroxyphenyl)propionate4-Hydroxyphenyl-2-propionic acidME273646102526C030801797.3-
2-aminophenol sulfate2-Aminophenyl sulfateME273647181670-1677-
2-arachidonoylglycerol (20:4)MG 20:4ME2736485282280C138566170-
2'-deoxyuridineDeoxyuridineME27364513712C005261585.5-
2-docosahexaenoylglcyerol*MG 22:6ME273649--6000-
2-hydroxy-3-methylvalerate2-Hydroxy-3-methyl-pentanoic acidME273650164623-1800-
2-hydroxydecanoate2-Hydroxycapric acidME27365121488-4840-
2-hydroxyhippurate (salicylurate)Salicyluric acidME27365210253C075882184-
2-hydroxyoctanoate2-Hydroxyoctanoic acidME27365394180-3736.8-
2-hydroxypalmitate2-Hydroxypalmitic acidME27365492836-5511.2-
2-hydroxystearate2-Hydroxystearic acidME27365569417C030455695-
2-linoleoylglycerol (18:2)MG 18:2ME2736565365676-6250-
2-oleoylglycerol (18:1)MG 0:0/18:1(9Z)/0:0ME2736575319879-6950-
2-palmitoylglycerol (16:0)MG 0:0/16:0/0:0ME273658123409-6628.9-
2-stearoyl-GPE (18:0)*LPE 0:0/18:0ME273659--6350-
3-(2-hydroxyphenyl)propionate3-(2-Hydroxyphenyl)propanoic acidME273661873C011982530-
3-(3-hydroxyphenyl)propionate3-(3-Hydroxyphenyl)propanoic acidME27366291C114571980-
3-[3-(sulfooxy)phenyl]propanoic acid3-(3-Sulfooxyphenyl)propanoic acidME273679187488-1294-
3,4-dihydroxyphenylacetate sulfate3,4-Dihydroxyphenylacetate sulfateME273660193283-800-
3-(4-hydroxyphenyl)lactateHydroxyphenyllactic acidME2736639378C036721379-
3-(4-hydroxyphenyl)propionateDesaminotyrosineME27366410394C017441670-
3-hydroxy-3-phenylpropionate3-Hydroxy-3-phenylpropionic acidME27366592959-2024-
3-hydroxydecanoate3-Hydroxydecanoic acidME27366626612-4634.7-
3-hydroxylaurate3-Hydroxydodecanoic acidME27366794216-5175-
3-hydroxymyristate3-Hydroxytetradecanoic acidME27366816064-5335-
3-hydroxyoctanoate3-Hydroxyoctanoic acidME27366926613-3446-
3-hydroxypalmitate3-Hydroxyhexadecanoic acidME273670301590-5476-
3-hydroxypyridine sulfate3-Hydroxypyridine sulfateME273671--1595.5-
3-indoxyl sulfateIndoxyl sulfateME27367210258-2222.2-
3-methoxycatechol sulfate (1)-ME273673--2163-
3-methoxycatechol sulfate (2)-ME273674--2200-
3-methyl-2-oxobutyrateKetoisovaleric acidME27367549C001411465-
3-methyl-2-oxovalerate3-Methyl-2-oxovaleric acidME27367647C006712064.2-
3-methylhistidine3-MethylhistidineME27367764969C01152906.3-
3-phenylpropionate (hydrocinnamate)Hydrocinnamic acidME273678107C056292860-
4-acetylphenol sulfate4-Acetylphenyl sulfateME2736804684006-2375-
4-allylphenol sulfate4-Allylphenol sulfateME273681--3805-
4-ethylphenylsulfate4-EthylphenolME273682-C136373580-
4-hydroxycinnamate sulfate4-Hydroxycinnamate sulfateME2736836070438-1000-
4-hydroxyhippurate4-Hydroxyhippuric acidME273684151012-1475-
4-hydroxyphenylacetate4-Hydroxyphenyl acetateME273685127C006421361.1-
4-hydroxyphenylpyruvate4-Hydroxyphenylpyruvic acidME273686979C011791690.1-
4-methyl-2-oxopentanoateKetoleucineME27368770C002332170-
4-methylcatechol sulfate-ME273688--2665-
4-vinylguaiacol sulfate4-Vinylguaiacol sulfateME273689--3354-
4-vinylphenol sulfate4-HydroxystyreneME2736906426766C056273320-
5-hydroxydecanoate5-Hydroxycapric acidME2736911825-4080-
5-hydroxyhexanoate5-Hydroxycaproic acidME273692170748-1267-
5-methylcytidine5-MethylcytidineME27369392918-1607.9-
5-methyltetrahydrofolate (5MeTHF)5-Methyl-THFME273694146C004401820-
5-methyluridine (ribothymidine)RibothymidineME273695445408-1778.1-
5-oxoprolinePyroglutamic acidME2736967405C01879738.5-
7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca)7alpha-Hydroxy-3-oxo-4-cholestenoic acidME2736973081085C173375288.1-
8-hydroxyoctanoate8-Hydroxyoctanoic acidME27369869820-2300.4-
9,10-DiHOME9,10-DiHOMEME2736999966640C148285180-
aconitate [cis or trans]cis-Aconitic acidME273700-C00417580-
adrenate (22:4n6)Adrenic acidME2737015497181C165275678-
alpha-hydroxycaproate2-Hydroxyhexanoic acidME27370299824-1920-
alpha-hydroxyisocaproate2-Hydroxyisocaproic acidME27370383697C032641840-
alpha-hydroxyisovalerate2-Hydroxy-3-methylbutyric acidME27370499823-1126-
anserineAnserineME273705112072C012621124.8-
arachidate (20:0)Arachidic acidME27370610467C064256295-
arachidonate (20:4n6)Arachidonic acidME273707444899C002195535-
azelate (nonanedioate)Azelaic acidME2737082266C082611276-
benzoateBenzoic acidME273709243C001801750-
benzyl alcohol glucuronide-ME2737109795797-2222-
beta-hydroxyisovalerate3-Hydroxyisovaleric acidME27371169362-1027-
beta-muricholatebeta-Muricholic acidME2737125283853C177264794-
bilirubin (E,E)*BilirubinME2737135315454-4294-
bilirubin (Z,Z)BilirubinME2737145280352C004864796.2-
butyrylglycineN-ButyrylglycineME27371588412-1470-
caprate (10:0)Capric acidME2737162969C015715090.7-
caproate (6:0)Caproic acidME2737178892C015852713.7-
caprylate (8:0)Caprylic acidME273718379C064234362-
carnosineCarnosineME273719439224C00386804-
catechol sulfateCatechol sulfateME2737203083879C000901906-
chenodeoxycholateChenodeoxycholic acidME27372110133C025285264-
cholateCholic acidME273722221493C006955165-
cinnamatetrans-Cinnamic acidME273723444539C004232878-
cinnamoylglycineCinnamoylglycineME273724709625-3127-
citrateCitric acidME273725311C00158582-
cysteine s-sulfateCysteine-S-sulfateME273726115015C05824640.9-
daidzein sulfate (2)-ME273727--3330-
deoxycholateDeoxycholic acidME273728222528C044835294-
dihomo-linoleate (20:2n6)11Z,14Z-Eicosadienoic acidME2737296439848C165255730-
dihomo-linolenate (20:3n3 or n6)Dihomo-gamma-linolenic acidME2737305280581C032425596-
dihydroferulic acidDihydroferulic acidME27373114340-1928-
docosadienoate (22:2n6)13Z,16Z-Docosadienoic acidME2737325282807C165336034-
docosahexaenoate (DHA; 22:6n3)LPC 22:6ME273733445580C064295525-
docosapentaenoate (n3 DPA; 22:5n3)DPAME2737346441454C165135571-
docosapentaenoate (n6 DPA; 22:5n6)Docosapentaenoic acid (22n-6)ME2737356441454C165135624.5-
dodecanedioateDodecanedioic acidME27373612736C026782990-
dopamine sulfate (2)-ME273737--1556.2-
eicosanodioateEicosanedioic acidME27373875502-5200.9-
eicosapentaenoate (EPA; 20:5n3)Eicosapentaenoic acidME273739446284C064285450-
eicosenoate (20:1)cis-Gondoic acidME2737405282768-5950-
equolEquolME27374191469C141314565-
equol glucuronide-ME273742--3215-
equol sulfate-ME273743--3630-
erucate (22:1n9)cis-Erucic acidME2737445281116C083166355.6-
ferulatetrans-Ferulic acidME273745445858C014941755-
ferulic acid 4-sulfateFerulic acid 4-sulfateME2737466305574-1225-
flavin adenine dinucleotide (FAD)FADME273747643975C000162425-
genisteinGenisteinME2737485280961C065633754-
gentisateGentisic acidME2737493469C006281459.8-
glycerolGlycerolME273750753C00116758-
glycocholateGlycocholic acidME27375110140C019215163-
guanosineGuanosineME2737526802C003871662-
heptanoate (7:0)Heptylic acidME2737538094C177143670-
heptanoyl glycineN-HeptanoylglycineME27375410932172-3720-
hexadecanedioateHexadecanedioic acidME27375510459C196154615-
hexanoylglycineHexanoylglycineME27375699463-2900-
hippurateHippuric acidME273757464C015862106.9-
histidineHistidineME2737586274C00135755.9-
homovanillate sulfateHomovanillic acidME27375929981063-1047-
hydroquinone sulfateQuinol sulfateME273760161220C005301395-
hyodeoxycholateHyodeoxycholic acidME2737615283820C155175097-
hypoxanthineHypoxanthineME273762790C002621291.2-
indole-3-carboxylic acidIndole-3-carboxylic acidME27376369867C198371708.8-
indoleacrylateIndoleacrylic acidME27376415030923-2511-
inosineInosineME2737656021C002941602.1-
isovalerateIsovaleric acidME27376610430C082621564-
isovalerylglycineIsovalerylglycineME273767546304-1950-
kynurenateKynurenic acidME2737683845C017172224-
laurate (12:0)Lauric acidME2737693893C026795300-
linoleate (18:2n6)Linoleic acidME2737705280450C015955535-
linolenate [alpha or gamma; (18:3n3 or 6)]Octadecatrienoic acidME2737715280934C064265450-
margarate (17:0)Margaric acidME27377210465-5731-
mead acid (20:3n9)ETrE(5Z,8Z,11Z)ME2737735312531-5650-
methyl-4-hydroxybenzoate sulfateMethyl-4-hydroxybenzoate sulfateME273774--2873-
myristate (14:0)Myristic acidME27377511005C064245440-
myristoleate (14:1n5)Myristoleic acidME2737765281119C083225346.9-
N2,N5-diacetylornithineN2,N5-DiacetylornithineME27379310398396-1367-
N2,N6-diacetyllysineN,N'-Diacetyl-lysineME27379491827-1604-
N-acetylcitrullineN-AcetylcitrullineME273777656979C15532940-
N-acetylisoleucineN-AcetylisoleucineME2737782802421-2325-
N-acetylleucineN-AcetylleucineME27377970912C027102400-
N-acetylmethionineN-AcetylmethionineME273780448580C027121787-
N-acetylphenylalanineN-AcetylphenylalanineME27378174839C035192597-
N-acetyltaurineN-AcetyltaurineME273782159864-800-
N-acetylthreonineN-AcetylthreonineME273783152204C01118821.6-
N-acetyltryptophanN-Acetyl-tryptophanME273784700653C031372630-
N-acetyltyrosineN-AcetyltyrosineME27378568310-1680-
N-acetylvalineN-AcetylvalineME27378666789-1704-
N-formylmethionineN-FormylmethionineME273787439750C031451543.8-
N-formylphenylalanineN-FormylphenylalanineME273788759256-2336-
N-octanoylglycineCapryloylglycineME27378984290-4335.4-
N-oleoyltaurineN-Oleoyl taurineME2737906437033-5610-
nonadecanoate (19:0)Nonadecylic acidME27379512591C165356068-
N-palmitoyltaurineN-Palmitoyl taurineME273791--5560-
N-stearoyltaurineN-Stearoyl taurineME273792168274-5782-
o-cresol sulfateo-Cresol sulfateME27379611615528-2796-
octadecanedioateOctadecanedioic acidME27379970095-5042.9-
oleic ethanolamideOleoyl-EAME2738005283454-6900-
O-methylcatechol sulfate-ME27379722473-2344-
O-sulfo-L-tyrosineSulfotyrosineME273798514186-990-
oxalate (ethanedioate)Oxalic acidME273801971C00209603-
palmitate (16:0)Palmitic acidME273804985C002495618-
palmitoleate (16:1n7)Palmitoleic acidME273805445638C083625475-
palmitoyl ethanolamidePalmitoyl-EAME2738064671C165126760-
pantothenatePantothenic acidME2738076613C008641498.7-
p-cresol-glucuronide*P-Cresol glucuronideME273803154035-2420-
p-cresol sulfatep-Cresol sulfateME2738024615423C014682890-
pelargonate (9:0)Pelargonic acidME2738088158C016014798-
pentadecanoate (15:0)Pentadecylic acidME27380913849C165375521-
phenol sulfatePhenyl hydrogen sulfateME27381074426C021802156-
phenylacetatePhenyl acetateME273811999C070862110.8-
phenyllactate (PLA)Phenyllactic acidME2738123848C056072208-
phenylpyruvatePhenylpyruvic acidME273813997C001662517.6-
phosphatePhosphoric acidME2738141061C00009608-
phosphoenolpyruvate (PEP)Phosphoenolpyruvic acidME2738151005C00074587.3-
phosphoethanolaminePhosphoethanolamineME2738161015C00346638-
propionylglycinePropionylglycineME27381798681-960-
pseudouridinePseudouridineME27381815047C020671100-
pyridoxate4-Pyridoxic acidME2738196723C008472185-
pyrralinePyrralineME273820--2304-
pyruvatePyruvic acidME2738211060C00022732.4-
raffinoseRaffinoseME27382210542C00492978.3-
S-(3-hydroxypropyl)mercapturic acid (HPMA)N-Acetyl-S-(3-hydroxypropyl)-cysteineME2738233371179-1576-
S-adenosylhomocysteine (SAH)S-AdenosylhomocysteineME273824439155C000211832.4-
salicylateSalicylic acidME273825338C008052195-
sebacate (decanedioate)Sebacic acidME2738265192C082771788-
stachyoseStachyoseME273827439531C01613920-
stearate (18:0)Stearic acidME2738285281C015305872-
stearidonate (18:4n3)Stearidonic acidME2738295312508C163005395-
suberate (octanedioate)Suberic acidME27383010457C08278804.3-
succinateSuccinic acidME2738311110C00042603-
sulfate*SulfateME2738321118C00059616-
tartronate (hydroxymalonate)Hydroxypropanedioic acidME27383345C02287610-
tauro-beta-muricholateTauro-beta-muricholic acidME273834168408-4774-
taurochenodeoxycholateTaurochenodeoxycholic acidME273835387316C054655250-
taurocholateTaurocholic acidME2738366675C051225150-
taurodeoxycholateTaurodeoxycholic acidME2738372733768C054635257.4-
taurohyodeoxycholic acidTaurohyodeoxycholic acidME273838119046-5073-
tauroursodeoxycholateTauroursodeoxycholic acidME2738399848818-5025-
tetradecanedioateTetradecanedioic acidME27384013185-4000-
thromboxane B2TXB2ME2738415283137C059634526-
thymineThymineME2738421135C001781654-
thyroxineThyroxineME2738435819C018294808-
undecanedioateUndecanedioic acidME27384415816-2440-
undecanoate (11:0)Undecylic acidME2738458180C177155219.2-
urateUric acidME2738461175C00366757.1-
uridineUridineME2738476029C002991457.6-
ursodeoxycholateUrsodeoxycholic acidME27384831401C078805055-
valerateValeric acidME2738497991C008031718-
verbascoseVerbascoseME273850441434C08252935-
xanthineXanthineME2738511188C00385908.9-


Analysis: HILIC LC-MS Negative

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
2,3-dihydroxyisovalerate2,3-Dihydroxyisovaleric acidME273852677C040391050-
2-hydroxyadipate2-Hydroxyadipic acidME273853193530C023603000-
2-hydroxyphenylacetate2-Hydroxyphenylacetic acidME27385411970C05852858.6-
2-isopropylmalate2-Isopropylmalic acidME27385577C025042605-
2-oxoadipateOxoadipic acidME27385671C003222633.1-
3-hydroxy-2-ethylpropionate2-Ethyl-hydracrylic acidME273857188979-1443.3-
3-hydroxy-3-methylglutarate3-Hydroxymethylglutaric acidME2738581662C037612700-
3-hydroxybutyrate (BHBA)3-Hydroxybutyric acidME273859441C010891443.3-
3-hydroxyisobutyrate3-Hydroxyisobutyric acidME27386087C060011619.1-
3-methyladipate3-Methyladipic acidME27386112292-2865-
3-methylglutaconate3E-Methylglutaconic acidME2738621551553-2579.6-
allantoic acidAllantoic acidME273863203C004992960-
allantoinAllantoinME273864204C023501672-
alpha-ketobutyrate3-Methyl pyruvic acidME27386558C00109940-
alpha-ketoglutarate2-Oxoglutaric acidME27386651C000262700-
asparagineAsparagineME2738676267C001522951.1-
aspartateAspartic acidME2738685960C000493500-
chiro-inositol1D-chiro-InositolME273869-C198913191.2-
choline phosphateCholine phosphateME2738701014C005884730-
creatine phosphatePhosphocreatineME273871587C023053831-
dimethylmalonic acidDimethylmalonic acidME27387211686-2702-
erythronate*Erythronic acidME2738732781043-2186-
ethylmalonateEthylmalonic acidME27387411756-2785-
fructoseFructoseME2738755984C000952022.2-
fumarateFumaric acidME273876444972C001223084-
galactonateGalactonic acidME273877128869C008803085-
gluconateGluconic acidME27387810690C002572922-
glucoseGlucoseME27387979025C000312342-
glucuronateGlucuronic acidME273880444791C001913233.3-
glutarate (pentanedioate)Glutaric acidME273881743C004892900-
glycerateGlyceric acidME273882752C002582070.4-
glycerol 3-phosphatesn-Glycero-3-phosphateME273883754C000933938.7-
glycerophosphoethanolaminesn-Glycero-3-phosphoethanolamineME273884123874C012333075-
glycerophosphoglycerolsn-Glycero-3-phosphoglycerolME273885439964C032742430-
glycerophosphoinositol*sn-Glycero-3-phosphoinositolME273886--3850-
guanidinoacetateGuanidoacetic acidME273887763C005812884-
gulonic acid*Gulonic acidME2738889794176-2750-
hypotaurineHypotaurineME273889107812C005192763.4-
lactateLactic acidME273890612C001861468.8-
malateMalic acidME273891525C001493343.1-
malonateMalonic acidME273892867C003833447-
mannoseMannoseME27389318950C001592200-
methylsuccinateMethylsuccinic acidME27389410349-2800-
mevalonateMevalonic acidME273895439230C021041462-
myo-inositolMyo-inositolME273896892C001373506.3-
N-acetylalanineN-AcetylalanineME27389788064C028471564.8-
N-acetylaspartate (NAA)N-Acetylaspartic acidME27389865065C010423143-
N-acetylglycineN-AcetylglycineME27389910972-1780-
N-acetylneuraminateN-Acetylneuraminic acidME273900439197C002703072.6-
N-acetylserineN-AcetylserineME27390165249-2000-
N-carbamoylaspartateN-Carbamoylaspartic acidME27390293072C004383800-
N-glycolylneuraminateN-Glycoloylneuraminic acidME273903123802C034103327.5-
N-palmitoyl-sphingosineCer 18:1;O2/16:0ME2739045283564-703-
oleoyl-linoleoyl-glycerophosphocholine (1)PC 18:1_18:2ME273905--777-
oleoyl-linoleoyl-glycerophosphocholine (2)PC 18:1_18:2ME273906--860-
oleoyl-linoleoyl-glycerophosphoinositol (1)PI 18:1_18:2ME273907--902-
orotateOrotic acidME273908967C002951638.1-
orotidineOrotidineME27390992751C011032250-
palmitoyl-arachidonoyl-glycerophosphocholine (1)*PC 16:0_20:4ME273911--870-
palmitoyl-arachidonoyl-glycerophosphocholine (2)*PC 16:0_20:4ME273912--790-
palmitoyl-linoleoyl-glycerophosphocholine (1)*PC 16:0_18:2ME273913--870-
palmitoyl-linoleoyl-glycerophosphocholine (2)*PC 16:0_18:2ME273914--783-
palmitoyl-linoleoyl-glycerophosphoinositol (1)*PI 16:0_18:2ME273915--910-
palmitoyl-oleoyl-glycerophosphocholine (1)*PC 16:0_18:1ME273916--853-
palmitoyl-oleoyl-glycerophosphoglycerol (2)PG 16:0_18:1ME273917--745-
palmitoyl-palmitoyl-glycerophosphocholine (1)*PC 16:0/16:0ME273918--854-
palmitoyl-palmitoyl-glycerophosphocholine (2)*PC 16:0/16:0ME273919--790-
palmitoyl sphingomyelin (d18:1/16:0)SM 18:1;O2/16:0ME2739109939941-870-
pimelate (heptanedioate)Pimelic acidME273920385C026562745-
quinateQuinic acidME2739216508C002962432.9-
quinolinateQuinolinic acidME2739221066C037223000-
ribitolRibitolME2739236912C004741789.6-
ribonateRibonic acidME2739245460677C016852425-
riboseRiboseME2739255779C001211508.2-
sphingomyelin (d18:1/14:0, d16:1/16:0)*SM 32:1;O2ME27392611433862-873-
sphingomyelin (d18:1/18:1, d18:2/18:0)SM 36:2;O2ME2739276443882-865-
sphingomyelin (d18:1/22:1, d18:2/22:0, d16:1/24:1)...SM 40:2;O2ME273928--910-
sphingomyelin (d18:1/24:1, d18:2/24:0)*SM 42:2;O2ME273929--850-
sphingomyelin (d18:2/16:0, d18:1/16:1)*SM 34:2;O2ME273930--866-
sphingosine 1-phosphateSphingosine 1-phosphateME2739315283560C061241850-
stearoyl-arachidonoyl-glycerophosphocholine (1)*PC 18:0_20:4ME273933--869-
stearoyl-arachidonoyl-glycerophosphocholine (2)*PC 18:0_20:4ME273934--790-
stearoyl-arachidonoyl-glycerophosphoethanolamine (...PE 18:0_20:4ME273935--750-
stearoyl-arachidonoyl-glycerophosphoinositol (1)*PI 18:0_20:4ME273936--897-
stearoyl-arachidonoyl-glycerophosphoinositol (2)PI 18:0_20:4ME273937--850-
stearoyl-linoleoyl-glycerophosphocholine (1)*PC 18:0_18:2ME273938--792-
stearoyl-linoleoyl-glycerophosphocholine (2)*PC 18:0_18:2ME273939--867-
stearoyl-linoleoyl-glycerophosphoethanolamine (1)*PE 18:0_18:2ME273940--750-
stearoyl sphingomyelin (d18:1/18:0)SM 18:1;O2/18:0ME2739326453725C00550979-
sucroseSucroseME2739415988C000893092-
taurineTaurineME2739421123C002452120-
threonateThreonic acidME273943151152C016202384-
uridine 5'-monophosphate (UMP)UMPME2739446030C001054150-


Analysis: GC-MS

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
1,2-dipalmitoylglycerolDG 16:0_16:0ME27394599931-2600-
1,2-propanediol1,2-PropanediolME2739461030C005831041-
1-stearoylglycerol (18:0)MG 18:0/0:0/0:0ME27394724699D019472186.6-
2-hydroxybutyrate (AHB)2-Hydroxybutyric acidME273948440864C059841169.4-
2-hydroxyglutarate2-Hydroxyglutaric acidME27394943C026301576-
2-hydroxyisobutyrate2-Hydroxyisobutyric acidME27395011671-1107.5-
alpha-tocopherolalpha-TocopherolME27395114985C024772305.4-
arabinoseArabinoseME27395266308C002161631.6-
arabitolArabitolME27395394154C019041687.5-
arabonateArabinonic acidME273954122045C008781736-
ascorbate (Vitamin C)Vitamin CME273955-C000721850.1-
beta-alaninebeta-AlanineME273956239C000991582.3-
beta-sitosterolSitosterolME273957222284C017532380.8-
campesterolCampesterolME273958173183C017892353-
cholestanolDihydrocholesterolME2739596665C129782320.8-
cholesterolCholesterolME27396011025495C001872316.9-
cis-vaccenate (18:1n7)cis-Vaccenic acidME2739615282761C083671987-
erythritolErythritolME273962222285C005031517.5-
glycineGlycineME273963750C000371166-
glycolate (hydroxyacetate)Glycolic acidME273964757C001601119-
inositol 1-phosphate (I1P)Inositol 3-phosphateME273965440194C040062057.8-
oleate (18:1n9)Oleic acidME273966445639C007121984.4-
ribuloseL-RibuloseME273967151261C003091662-
ribulose/xylulose 5-phosphateRibulose 5-phosphateME273968-C001991935-
sarcosine (N-Methylglycine)SarcosineME2739691088C002131182.9-
sorbitolSorbitolME2739705780C007941843-
xylitolXylitolME2739716912C003791677.6-
xylonateXylonic acidME2739726602431C054111722-
xyloseXyloseME273973135191C001811723.9-


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