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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-methyl-4-imidazoleacetateMethylimidazoleacetic acidME72901975810C058282064-
1-methyl-5-imidazoleacetate1-Methyl-5-imidazoleacetic acidME7290206451814-1989-
1-methyladenosine1-MethyladenosineME72917527476C024942120-
1-methylhistidine1-MethylhistidineME72902192105C011522755-
1-methylnicotinamide1-Methyl nicotinamideME729022457C029181940-
1-methylurate1-Methyluric acidME72902369726C163591461-
1-ribosyl-imidazoleacetate*Imidazoleacetic acid ribosideME7290245117448C051312006-
2-acrylamidoglycolic acid-ME72902692230-810-
2-aminobutyrate2-Aminobutyric acidME729027439691C022612059-
2-aminoheptanoate2-Aminoheptanoic acidME729028227939-3160-
(2-butoxyethoxy)acetic acid-ME729015106312-3177-
2-methylbutyrylcarnitine (C5)CAR 4:0;2MeME7290296426901-3050-
2-methylmalonylcarnitine (C4-DC)CAR DC3:0;2MeME72903053481628-2440-
2-methylserine2-MethylserineME72903194309C021151652-
2'-O-methylcytidine2'-O-MethylcytidineME729025150971-2411-
2-piperidinone2-PiperidinoneME72903212665-1675-
2-pyrrolidinone2-PyrrolidinoneME72903312025-1262-
3-amino-2-piperidone3-Amino-2-piperidoneME7290355200225-2065-
3-aminoisobutyrate3-Aminoisobutanoic acidME72903664956C051452190-
3-(cystein-S-yl)acetaminophen*3-(Cystein-S-yl)acetaminophenME7290345233914-2420-
3-formylindole1H-Indole-3-carboxaldehydeME72903710256C084932736-
3-hydroxybutyroylglycine-ME729038--978-
3-hydroxyhexanoylcarnitine (1)CAR 6:0;3OHME729039--2918-
3-hydroxyoctanoylcarnitine (1)CAR 8:0;3OHME729040--3445-
3-hydroxyoctanoylcarnitine (2)CAR 8:0;3OHME729041--3497-
3-hydroxystachydrine*3-HydroxystachydrineME729042442640-1049-
3-methoxytyrosine3-MethoxytyrosineME7290431670-2555-
3-methylcytidine3-MethylcytidineME729044159649-2176-
3-methylglutarylcarnitine (2)CAR DC5:0;3MeME729045128145-2687-
3-ureidopropionateUreidopropionic acidME729046111C02642875-
4-guanidinobutanoate4-Guanidinobutanoic acidME729047500C010352320-
4-hydroxyglutamateErythro-4-hydroxy-glutamic acidME729048439902C030791141-
5-(galactosylhydroxy)-L-lysine5-(Galactosylhydroxy)-lysineME729049123986-2755-
5-hydroxylysine5-HydroxylysineME7290501029C167412790-
5-methylthioadenosine (MTA)5'-MethylthioadenosineME729051439176C001702752-
5-methylthioribose5-MethylthioriboseME729052494-790-
7-methylguanine7-MethylguanineME72905311361C022422175-
acetylcarnitine (C2)CAR 2:0ME7290541C025712282-
adenineAdenineME729055190C001472221-
adipoylcarnitine (C6-DC)CAR DC6:0ME72905771296139-2570-
alanineAlanineME7290585950C000411700-
alliinAlliinME72905987310C082651470-
AMPAMPME7290566083C000201013-
argininate*Argininic acidME729060160437-2150-
arginineArginineME729061232C000622825-
asparagineAsparagineME7290626267C001521225-
aspartateAspartic acidME7290635960C000491165-
atenololAtenololME7290642249D002352668-
beta-alaninebeta-AlanineME729065239C000991905-
beta-hydroxyisovaleroylcarnitineCAR 4:0;OH,MeME729066--2584-
betaineBetaineME729067247C007191064-
betonicineBetonicineME729068164642C082691012-
butyrylcarnitine (C4)CAR 4:0ME729069439829C028622860-
caffeineCaffeineME7290702519C074812106-
carnitineCarnitineME72907110917C003181978-
cholineCholineME729072305C001141961-
citrullineCitrullineME7290739750C003271520-
cotinineCotinineME729074854019-2213-
cotinine N-oxideCotinine N-oxideME7290759815514-1377-
creatineCreatineME729076586C003001947-
creatinineCreatinineME729077588C007912055-
cys-gly, oxidizedCYS-GLY, oxidizedME729078333293-2947-
cystathionineCystathionineME729079439258C022912270-
cysteineCysteineME7290805862C000971475-
cysteine-glutathione disulfideS-Glutathionyl-cysteineME7290834247235-2465-
cysteine s-sulfateCysteine-S-sulfateME729081115015C05824565-
cysteine sulfinic acid3-Sulfino-alanineME729082109C00606597-
cysteinylglycine disulfide*Cysteinylglycine disulfideME729084--2547-
cystineCystineME72908567678C004912000-
cytosineCytosineME729086597C003802060-
deoxycarnitine3-DehydroxycarnitineME729087134C011812052-
dimethylarginine (ADMA + SDMA)DimethylarginineME729089123831C036262850-
dimethylglycineDimethylglycineME729090673C010261104-
dimethyl sulfoneDimethyl sulfoneME7290886213C11142832-
ectoineEctoineME729091126041C062311980-
ergothioneineErgothioneineME7290923032311C05570850-
ethyl alpha-glucopyranoside-ME729093428040-1248-
ethyl beta-glucopyranoside-ME729094121667-1100-
fructosyllysineFructosyllysineME729095123708-2784-
gamma-glutamyl-2-aminobutyrategamma-Glutamyl-2-aminobutanoateME729096--2380-
gamma-glutamylalaninegamma-GlutamylalanineME729099440103-1986-
gamma-glutamyl-alpha-lysinegamma-GlutamyllysineME72909765254-2784-
gamma-glutamylcitrulline*gamma-GlutamylcitrullineME729100--1644-
gamma-glutamyl-epsilon-lysineEpsilon-(gamma-Glutamyl)-lysineME7290987015685-2725-
gamma-glutamylglutamategamma-Glutamylglutamic acidME72910192865C052821775-
gamma-glutamylglutaminegamma-GlutamylglutamineME729102150914C052831430-
gamma-glutamylglycinegamma-GlutamylglycineME729103165527-1535-
gamma-glutamylhistidinegamma-GlutamylhistidineME7291047017195-2740-
gamma-glutamylisoleucine*gamma-GlutamylisoleucineME72910514253342-2940-
gamma-glutamylleucinegamma-GlutamylleucineME729106151023-2991-
gamma-glutamylmethioninegamma-GlutamylmethionineME7291077009567-2640-
gamma-glutamylserinegamma-Glu-SerME729108--1351-
gamma-glutamylthreoninegamma-GlutamylthreonineME72910976078708-1750-
gamma-glutamylvalinegamma-GlutamylvalineME7291107015683-2700-
glutamateGlutamic acidME729111611C000251500-
glutamate, gamma-methyl esterGlutamic acid, gamma-methyl esterME72911268662-2170-
glutamineGlutamineME7291135961C000641291-
glutarylcarnitine (C5-DC)CAR DC5:0ME72911471464488-2393-
glycerol 3-phosphatesn-Glycero-3-phosphateME729115754C00093580-
glycerophosphoethanolaminesn-Glycero-3-phosphoethanolamineME729116123874C01233659-
glycerophosphorylcholine (GPC)sn-Glycero-3-phosphocholineME72911771920C00670672-
glycerophosphoserine*sn-Glycero-3-phosphoserineME7291183081457-577-
glycineGlycineME729119750C000371375-
glycylvalineGly-ValME72912097417-2734-
guanidinoacetateGuanidoacetic acidME729121763C005811937-
guanineGuanineME729122764C002422032-
hexanoylcarnitine (C6)CAR 6:0ME7291236426853-3358-
histidine betaine (hercynine)*HercynineME7291243083620-2094-
homoarginineHomoarginineME7291259085C019242882-
homocitrullineHomocitrullineME72912665072C024271908-
homostachydrine*(S)-HomostachydrineME729127441447C082831750-
hydroxyasparagineHydroxyasparagineME72912997663C031241149-
hydroxybupropionHydroxybupropionME729130446-3479-
hydroxycotininetrans-3-HydroxycotinineME72913110219774-2030-
hydroxy-N6,N6,N6-trimethyllysine*-ME729128--2759-
hydroxyprolineHydroxyprolineME7292215810C011571064-
hypotaurineHypotaurineME729132107812C00519724-
imidazole lactateImidazolelactic acidME729133793C055682040-
imidazole propionateImidazole propanoateME72913470630-2263-
indoleacetoylcarnitine*-ME729135--3114-
isobutyrylcarnitine (C4)CAR 3:0;2MeME729136168379-2810-
isocitrateIsocitric acidME7291371198C00311773-
isoleucineIsoleucineME7291386306C004072800-
isovalerylcarnitine (C5)CAR 4:0;3MeME7291396426851-3085-
kynurenineKynurenineME729140161166C003282739-
lamotrigineLamotrigineME7291413878D003543379-
lanthionineLanthionineME72914298504-1730-
leucineLeucineME7291436106-2864-
leucylalanineLeu-AlaME729144259321-2801-
leucylglycineLeu-GlyME72914579070-2778-
lidocaineLidocaineME7291463676D003583250-
lysineLysineME7291475962C000472850-
malonylcarnitineCAR DC3:0ME72914822833583-2086-
methionineMethionineME7291496137C000732526-
methionine sulfoneMethionine sulfoneME72915069961-1250-
methionine sulfoxideMethionine sulfoxideME729151158980C029891272-
metronidazoleMetronidazoleME7291524173D004092046-
N1-Methyl-4-pyridone-3-carboxamideN1-Methyl-4-pyridone-3-carboxamideME729174440810C058431260-
N1-methylinosine1-MethylinosineME72917665095-1430-
(N(1) + N(8))-acetylspermidineAsparagineME729016--3080-
N2-acetyl,N6-methyllysineN2-Acetyl,N6-methyllysineME729179--2168-
N2-acetyl,N6,N6-dimethyllysineN2-Acetyl,N6,N6-dimethyllysineME729178--2172-
N2,N2-dimethylguanosineN2,N2-DimethylguanosineME72917792919-2210-
N6-carboxymethyllysineN(6)-Carboxymethyl-lysineME729182123800-2500-
N6-methyladenosineN6-MethyladenosineME729183102175-2264-
N6-methyllysineN(6)-MethyllysineME729184164795C027282831-
N6,N6-dimethyllysineN(6),N(6)-Dimethyl-lysineME729181193344C055452831-
N6,N6,N6-trimethyllysineN-6-TrimethyllysineME729180440120C037932825-
N-acetyl-1-methylhistidine*N-Acetyl-3-methylhistidineME72915753859791-2100-
N-acetylalliinN-AcetylalliinME729161--1348-
N-acetylarginineN-AcetylarginineME72916267427C025622245-
N-acetylasparagineN-AcetylasparagineME72916399715-785-
N-acetyl-aspartyl-glutamate (NAAG)N-Acetyl-Asp-GluME7291585255C122701035-
N-acetyl-cadaverineN-AcetylcadaverineME729159189087-2385-
N-acetylcarnosineN-AcetylcarnosineME7291649903482-2141-
N-acetylglucosamine/N-acetylgalactosamineN-AcetylhexosamineME729165--715-
N-acetylglucosaminylasparagineAspartylglycosamineME729166123826C045401212-
N-acetylglutamateN-Acetylglutamic acidME72916770914C006241050-
N-acetylhistidineN-AcetylhistidineME72916875619C029972065-
N-acetyl-isoputreanineN-AcetylisoputreanineME729160131802901-2305-
N-acetylneuraminateN-Acetylneuraminic acidME729169439197C00270660-
N-acetylprolineN-Acetyl-prolineME729170322640-1695-
N-acetylputrescineN-AcetylputrescineME729171122356C027142230-
N-carbamoylalanineN-CarbamoylalanineME729172426409-950-
nicotinamideNiacinamideME729185936C001531942-
N-methylprolineN-Methyl-prolineME729173557-1335-
N,N-dimethyl-5-aminovalerateN,N-Dimethyl-5-aminovaleric acidME729155--2290-
N,N-dimethylalanineN,N-DimethylalanineME7291565488191-1370-
N,N,N-trimethyl-5-aminovalerateN,N,N-trimethyl-5-aminovalerateME72915314274897-2186-
N,N,N-trimethyl-alanylproline betaine (TMAP)N,N,N-Trimethyl-alanylproline betaineME729154--2470-
O-desmethyltramadolO-DesmethyltramadolME729186130829-3045-
O-desmethyltramadol glucuronide-ME729187--2741-
O-desmethylvenlafaxineDesvenlafaxineME729188125017D077933253-
ornithineOrnithineME7291896262C000772800-
phenylacetylcarnitine-ME729190101724840-3092-
phenylalaninePhenylalanineME7291916140C000792878-
phosphatePhosphoric acidME7291921061C00009576-
pimeloylcarnitine/3-methyladipoylcarnitine (C7-DC)CAR DC7:0ME729193--2773-
pipecolatePipecolic acidME729194849C004082200-
prolineProlineME729196145742C001481603-
prolylglycinePro-GlyME7291976426709-2136-
prolylhydroxyprolinePro-hydroxyProME72919511673055-2128-
propionylcarnitine (C3)CAR 3:0ME729198107738C030172590-
pyridoxalPyridoxalME7291991050C002502343-
pyroglutamine*PyroglutamineME729200134508-1900-
(R)-3-hydroxybutyrylcarnitineCAR 4:0;3OHME72901753481617-2400-
ranitidineRanitidineME7292013001055D004222910-
ranitidine N-oxide*-ME7292023033888-2926-
S-1-pyrroline-5-carboxylate1-Pyrroline-5-carboxylic acidME7292031196C043221528-
(S)-3-hydroxybutyrylcarnitineCAR 4:0;3OHME729018--2340-
S-allylcysteineS-AllylcysteineME72920498280-2690-
sarcosineSarcosineME7292071088C002131280-
serineSerineME7292085951C000651239-
serotoninSerotoninME7292095202C007802550-
S-methylcysteine sulfoxide2-amino-3-methanesulfinylpropanoic acidME72920582142-900-
S-methylmethionineS-MethylmethionineME729206458C053192555-
spermidineSpermidineME7292101102C003153355-
spermineSpermineME7292111103C007503350-
stachydrineStachydrineME729212115244C101721440-
suberoylcarnitine (C8-DC)CAR DC8:0ME729213--2964-
succinylcarnitine (C4-DC)CAR DC4:0ME72921471464481-2291-
taurineTaurineME7292151123C00245660-
theobromineTheobromineME7292165429C074801600-
thioprolineThioprolineME72921793176-1250-
threonineThreonineME7292186288C001881514-
tiglyl carnitine (C5)CAR 4:1;2MeME72921922833596-2962-
tramadolTramadolME72922033741C071533288-
trans-urocanateUrocanic acidME729222736715C007852285-
trazadoneTrazodoneME7292235533C07156,D086263498-
trigonelline (N'-methylnicotinate)TrigonellineME7292245570C010041388-
trimethylamine N-oxideTrimethylamine N-oxideME7292251145C011042100-
trizma acetate2-Amino-2-methylol-propane-1,3-diolME7292266503C071821884-
tryptophanTryptophanME7292276305C000782986-
tryptophan betaineLenticinME729228442106C092132673-
tyrosineTyrosineME7292296057C000822430-
ureaUreaME7292301176C00086700-
valineValineME7292316287C001832479-


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-(1-enyl-oleoyl)-GPE (P-18:1)*LPE P-18:1 or LPE O-18:2ME729235--1566-
1-(1-enyl-palmitoyl)-2-arachidonoyl-GPC (P-16:0/20...PC P-16:0/20:4 or PC O-16:1/20:4ME729236--2200-
1-(1-enyl-palmitoyl)-2-arachidonoyl-GPE (P-16:0/20...PE P-16:0/20:4 or PE O-16:1/20:4ME729237--2300-
1-(1-enyl-palmitoyl)-2-linoleoyl-GPC (P-16:0/18:2)...PC P-16:0/18:2 or PC O-16:1/18:2ME729238--2300-
1-(1-enyl-palmitoyl)-2-linoleoyl-GPE (P-16:0/18:2)...PE P-16:0/18:2 or PE O-16:1/18:2ME729239--2400-
1-(1-enyl-palmitoyl)-2-oleoyl-GPC (P-16:0/18:1)*PC P-16:0/18:1 or PC O-16:1/18:1ME729240--2550-
1-(1-enyl-palmitoyl)-2-oleoyl-GPE (P-16:0/18:1)*PE P-16:0/18:1 or PE O-16:1/18:1ME729241--2750-
1-(1-enyl-palmitoyl)-2-palmitoleoyl-GPC (P-16:0/16...PC P-16:0/16:1 or PC O-16:1/16:1ME729242--2218-
1-(1-enyl-palmitoyl)-2-palmitoyl-GPC (P-16:0/16:0)...PC P-16:0/16:0 or PC O-16:1/16:0ME72924311146967-2550-
1-(1-enyl-palmitoyl)-GPC (P-16:0)*LPC P-16:0 or LPC O-16:1ME72924410917802-1547-
1-(1-enyl-palmitoyl)-GPE (P-16:0)*LPE P-16:0 or LPE O-16:1ME729245--1558-
1-(1-enyl-stearoyl)-2-arachidonoyl-GPE (P-18:0/20:...PE P-18:0/20:4 or PE O-18:1/20:4ME7292469547058-2550-
1-(1-enyl-stearoyl)-2-linoleoyl-GPE (P-18:0/18:2)*PE P-18:0/18:2 or PE O-18:1/18:2ME729247--2750-
1-(1-enyl-stearoyl)-2-oleoyl-GPE (P-18:0/18:1)PE P-18:0/18:1 or PE O-18:1/18:1ME729248--3100-
1-(1-enyl-stearoyl)-GPE (P-18:0)*LPE P-18:0 or LPE O-18:1ME729249--1649-
1,2-dilinoleoyl-GPC (18:2/18:2)PC 18:2/18:2ME7292325288075-2100-
1,2-dilinoleoyl-GPE (18:2/18:2)*PE 18:2/18:2ME7292339546812-2150-
1,2-dipalmitoyl-GPC (16:0/16:0)PC 16:0/16:0ME729234452110-2450-
1-arachidonoyl-GPC* (20:4)*LPC 20:4/0:0ME729250-C052081460-
1-arachidonoyl-GPE (20:4n6)*LPE 20:4/0:0ME72925142607465-1470-
1-lignoceroyl-GPC (24:0)LPC 24:0/0:0ME729252--1907-
1-linolenoyl-GPC (18:3)*LPC 18:3ME729253--1410-
1-linoleoyl-2-arachidonoyl-GPC (18:2/20:4n6)*PC 18:2/20:4ME729254--2000-
1-linoleoyl-2-linolenoyl-GPC (18:2/18:3)*PC 18:2/18:3ME729255--1939-
1-linoleoyl-GPC (18:2)LPC 18:2/0:0ME72925611988421C041001465-
1-linoleoyl-GPE (18:2)*LPE 18:2/0:0ME72925752925130-1482-
1-myristoyl-2-arachidonoyl-GPC (14:0/20:4)*PC 14:0/20:4ME729258--1950-
1-myristoyl-2-palmitoyl-GPC (14:0/16:0)PC 14:0/16:0ME729259129657-2250-
1-oleoyl-2-arachidonoyl-GPE (18:1/20:4)*PE 18:1/20:4ME729260--2200-
1-oleoyl-2-docosahexaenoyl-GPC (18:1/22:6)*PC 18:1/22:6ME729261--2100-
1-oleoyl-2-linoleoyl-GPE (18:1/18:2)*PE 18:1/18:2ME7292629546753-2270-
1-oleoyl-GPC (18:1)LPC 18:1/0:0ME72926316081932-1540-
1-oleoyl-GPE (18:1)LPE 18:1/0:0ME7292649547071-1554-
1-palmitoleoyl-2-linolenoyl-GPC (16:1/18:3)*PC 16:1_18:3ME729265--1900-
1-palmitoleoyl-GPC* (16:1)*LPC 16:1/0:0ME72926624779461-1450-
1-palmitoyl-2-arachidonoyl-GPC (16:0/20:4n6)PC 16:0/20:4ME72926710747814-2200-
1-palmitoyl-2-arachidonoyl-GPE (16:0/20:4)*PE 16:0/20:4ME7292689546800-2250-
1-palmitoyl-2-arachidonoyl-GPI (16:0/20:4)*PI 16:0/20:4ME729269--2567-
1-palmitoyl-2-dihomo-linolenoyl-GPC (16:0/20:3n3 o...-ME729270--2285-
1-palmitoyl-2-docosahexaenoyl-GPC (16:0/22:6)PC 16:0/22:6ME7292716441886-2055-
1-palmitoyl-2-docosahexaenoyl-GPE (16:0/22:6)*PE 16:0/22:6ME7292729546799-2160-
1-palmitoyl-2-linoleoyl-GPC (16:0/18:2)PC 16:0/18:2ME7292735287971-2160-
1-palmitoyl-2-linoleoyl-GPE (16:0/18:2)PE 16:0/18:2ME7292749546747-2350-
1-palmitoyl-2-linoleoyl-GPI (16:0/18:2)PI 16:0/18:2ME729275--2730-
1-palmitoyl-2-oleoyl-GPC (16:0/18:1)PC 16:0/18:1ME7292766436017-2450-
1-palmitoyl-2-oleoyl-GPE (16:0/18:1)PE 16:0/18:1ME7292775283496-2600-
1-palmitoyl-2-oleoyl-GPI (16:0/18:1)*PI 16:0/18:1ME729278--3140-
1-palmitoyl-2-palmitoleoyl-GPC (16:0/16:1)*PC 16:0/16:1ME729279--2200-
1-palmitoyl-2-stearoyl-GPC (16:0/18:0)PC 16:0/18:0ME729280--2750-
1-palmitoyl-GPC (16:0)LPC 16:0/0:0ME72928186554-1525-
1-palmitoyl-GPE (16:0)LPE 16:0/0:0ME7292829547069-1544-
1-stearoyl-2-arachidonoyl-GPC (18:0/20:4)PC 18:0/20:4ME72928316219824-2400-
1-stearoyl-2-arachidonoyl-GPE (18:0/20:4)PE 18:0/20:4ME7292845289133-2475-
1-stearoyl-2-arachidonoyl-GPI (18:0/20:4)PI 18:0/20:4ME729285--3000-
1-stearoyl-2-docosahexaenoyl-GPC (18:0/22:6)PC 18:0/22:6ME729286--2300-
1-stearoyl-2-docosahexaenoyl-GPE (18:0/22:6)*PE 18:0/22:6ME7292879546798-2375-
1-stearoyl-2-linoleoyl-GPC (18:0/18:2)*PC 18:0/18:2ME729288--2450-
1-stearoyl-2-linoleoyl-GPE (18:0/18:2)*PE 18:0/18:2ME7292899546749-2575-
1-stearoyl-2-linoleoyl-GPI (18:0/18:2)PI 18:0/18:2ME729290--3185-
1-stearoyl-2-oleoyl-GPC (18:0/18:1)PC 18:0/18:1ME729291--2644-
1-stearoyl-2-oleoyl-GPE (18:0/18:1)PE 18:0/18:1ME729292--2950-
1-stearoyl-GPC (18:0)LPC 18:0/0:0ME729293497299-1606-
1-stearoyl-GPE (18:0)LPE 18:0/0:0ME7292949547068-1626-
3-hydroxydecanoylcarnitineCAR 10:0;3OHME729295--961-
5-dodecenoylcarnitine (C12:1)CAR 12:1(5)ME729296--1135-
alpha-tocopherolalpha-TocopherolME72929714985C024772522-
arachidonoylcarnitine (C20:4)CAR 20:4ME729298--1353-
arachidonoylcholineArachidonoylcholineME729299--1390-
behenoyl dihydrosphingomyelin (d18:0/22:0)*SM 18:0;O2/22:0ME729300--3300-
behenoyl sphingomyelin (d18:1/22:0)*SM 18:1;O2/22:0ME729301--3250-
beta-cryptoxanthinCryptoxanthinME7293026384256-2560-
bilirubinBilirubinME7293055280352C004861840-
bilirubin (E,E)*BilirubinME7293035315454-1045-
bilirubin (E,Z or Z,E)*BilirubinME7293045799469-1265-
biliverdinBiliverdinME7293065353439C005001016-
carotene diol (1)Carotene diolME729307--1720-
carotene diol (2)Carotene diolME729308--1904-
carotene diol (3)Carotene diolME729309--1948-
ceramide (d18:1/14:0, d16:1/16:0)*Cer 36:1;O2ME729310--2477-
cerotoylcarnitine (C26)*CAR 26:0ME729311--1649-
cetirizineCetirizineME7293122678C077781052-
cholesterolCholesterolME72931311025495C001872707-
cis-3,4-methyleneheptanoylcarnitine-ME729314--845-
cis-4-decenoylcarnitine (C10:1)CAR 10:1ME729315--1057-
citalopram/escitalopramEscitalopramME729316146570D07913908-
decanoylcarnitine (C10)CAR 10:0ME72931810245190-1130-
De(carboxymethoxy) cetirizine acetic acid-ME729317--988-
dihomo-linolenoylcarnitine (C20:3n3 or 6)*CAR 20:3ME729320--1392-
dihomo-linolenoyl-choline-ME729319--1424-
dihomo-linoleoylcarnitine (C20:2)*CAR 20:2ME729321--1436-
docosahexaenoylcholine-ME729322--1378-
eicosapentaenoylcholine-ME729323--1343-
eicosenoylcarnitine (C20:1)*CAR 20:1ME729324--1484-
fluoxetineFluoxetineME7293253386D003261025-
gamma-tocopherol/beta-tocopherolbeta-tocopherolME729326--2384-
glycosyl ceramide (d18:1/20:0, d16:1/22:0)*HexCer 38:1;O2ME729327--3414-
glycosyl ceramide (d18:2/24:1, d18:1/24:2)*HexCer 42:3;O2ME729328--3380-
glycosyl-N-palmitoyl-sphingosine (d18:1/16:0)HexCer 18:1;O2/16:0ME729329--2623-
glycosyl-N-stearoyl-sphingosine (d18:1/18:0)HexCer 18:1;O2/18:0ME729330--3053-
hemeHemeME72933126945C000321124-
hydroxypalmitoyl sphingomyelin (d18:1/16:0(OH))-ME729332--2056-
lactosyl-N-palmitoyl-sphingosine (d18:1/16:0)LacCer 18:1;O2/16:0ME729333--2527-
laurylcarnitine (C12)CAR 12:0ME72933410427569-1235-
lignoceroylcarnitine (C24)*CAR 24:0ME729336--1603-
lignoceroyl sphingomyelin (d18:1/24:0)SM 18:1;O2/24:0ME729335--3437-
linolenoylcarnitine (C18:3)*CAR 18:3ME729337--1310-
linoleoyl-arachidonoyl-glycerol (18:2/20:4) [1]*DG 18:2_20:4ME729338--2590-
linoleoyl-arachidonoyl-glycerol (18:2/20:4) [2]*DG 18:2_20:4ME729339--2650-
linoleoylcarnitine (C18:2)*CAR 18:2ME7293446450015-1430-
linoleoylcholine*alpha-LinoleoylcholineME729345--1388-
linoleoyl-docosahexaenoyl-glycerol (18:2/22:6) [2]...DG 18:2_22:6ME729340--2500-
linoleoyl-linolenoyl-glycerol (18:2/18:3) [2]*DG 18:2_18:3ME729341--2478-
linoleoyl-linoleoyl-glycerol (18:2/18:2) [1]*DG 18:2_18:2ME729342--2720-
linoleoyl-linoleoyl-glycerol (18:2/18:2) [2]*DG 18:2_18:2ME729343--2790-
margaroylcarnitine (C17)*CAR 17:0ME729346--1424-
myristoleoylcarnitine (C14:1)*CAR 14:1ME72934790659872-1316-
myristoylcarnitine (C14)CAR 14:0ME7293496426854-1350-
myristoyl dihydrosphingomyelin (d18:0/14:0)*SM 18:0;O2/14:0ME729348--2060-
nervonoylcarnitine (C24:1)*CAR 24:1ME729356--1602-
nonanoylcarnitine (C9)CAR 9:0ME729357--1010-
N-palmitoyl-heptadecasphingosine (d17:1/16:0)*-ME729350--2645-
N-palmitoyl-sphingadienine (d18:2/16:0)*Cer 18:2;O2/16:0ME729351--2490-
N-palmitoyl-sphinganine (d18:0/16:0)Cer 18:0;O2/16:0ME7293525283572-3090-
N-palmitoyl-sphingosine (d18:1/16:0)Cer 18:1;O2/16:0ME7293535283564-2893-
N-stearoyl-sphingadienine (d18:2/18:0)*Cer 18:2;O2/18:0ME729354--2846-
N-stearoyl-sphingosine (d18:1/18:0)*Cer 18:1;O2/18:0ME7293555283565-3392-
octadecanedioylcarnitine (C18-DC)*CAR DC18:0ME729358--1227-
octadecenedioylcarnitine (C18:1-DC)*CAR DC18:1ME729359--1180-
octanoylcarnitine (C8)CAR 8:0ME729360123701C02838950-
oleoyl-arachidonoyl-glycerol (18:1/20:4) [1]*DG 18:1_20:4ME729361--2907-
oleoyl-arachidonoyl-glycerol (18:1/20:4) [2]*DG 18:1_20:4ME729362--2990-
oleoylcarnitine (C18:1)CAR 18:1ME7293656441392-1423-
oleoylcholineOleoylcholineME729366--1449-
oleoyl-linoleoyl-glycerol (18:1/18:2) [1]DG 18:1_18:2ME729363--3115-
oleoyl-linoleoyl-glycerol (18:1/18:2) [2]DG 18:1_18:2ME729364--3223-
palmitoleoylcarnitine (C16:1)*CAR 16:1ME72936771464547-1357-
palmitoloelycholine-ME729368--1385-
palmitoylcarnitine (C16)CAR 16:0ME729373461C029901425-
palmitoylcholinePalmitoylcholineME729374151731-1482-
palmitoyl dihydrosphingomyelin (d18:0/16:0)*SM 18:0;O2/16:0ME7293699939965-2290-
palmitoyl-linoleoyl-glycerol (16:0/18:2) [2]*DG 16:0_18:2ME729371--3197-
palmitoyl sphingomyelin (d18:1/16:0)SM 18:1;O2/16:0ME7293709939941-2168-
palmitoyl-sphingosine-phosphoethanolamine (d18:1/1...EPC 18:1;O2/16:0ME729372--2207-
piperinePiperineME729375638024C038821168-
retinol (Vitamin A)RetinolME729376445354C004731636-
sphinganineSphinganineME7293773126C008361413-
sphinganine-1-phosphateSphinganine 1-phosphateME729378520-1431-
sphingomyelin (d17:1/14:0, d16:1/15:0)*SM 31:1;O2ME729379--1950-
sphingomyelin (d17:1/16:0, d18:1/15:0, d16:1/17:0)...SM 33:1;O2ME729380--2082-
sphingomyelin (d17:2/16:0, d18:2/15:0)*SM 33:2;O2ME729381--1875-
sphingomyelin (d18:0/18:0, d19:0/17:0)*SM 36:0;O2ME729382--2500-
sphingomyelin (d18:0/20:0, d16:0/22:0)*SM 38:0;O2ME729383--2850-
sphingomyelin (d18:1/14:0, d16:1/16:0)*SM 32:1;O2ME72938411433862-1998-
sphingomyelin (d18:1/17:0, d17:1/18:0, d19:1/16:0)SM 35:1;O2ME729385--2350-
sphingomyelin (d18:1/18:1, d18:2/18:0)SM 36:2;O2ME7293866443882-2167-
sphingomyelin (d18:1/19:0, d19:1/18:0)*SM 37:1;O2ME729387--2550-
sphingomyelin (d18:1/20:0, d16:1/22:0)*SM 38:1;O2ME729388--2800-
sphingomyelin (d18:1/20:1, d18:2/20:0)*SM 38:2;O2ME729389--2450-
sphingomyelin (d18:1/20:2, d18:2/20:1, d16:1/22:2)...-ME729390--2200-
sphingomyelin (d18:1/21:0, d17:1/22:0, d16:1/23:0)...SM 39:1;O2ME729391--3000-
sphingomyelin (d18:1/22:1, d18:2/22:0, d16:1/24:1)...SM 40:2;O2ME729392--2775-
sphingomyelin (d18:1/22:2, d18:2/22:1, d16:1/24:2)...SM 40:3;O2ME729393--2350-
sphingomyelin (d18:1/24:1, d18:2/24:0)*SM 42:2;O2ME729394--3200-
sphingomyelin (d18:1/25:0, d19:0/24:1, d20:1/23:0,...SM 43:1;O2ME729395--3500-
sphingomyelin (d18:2/14:0, d18:1/14:1)*SM 32:2;O2ME729396--1860-
sphingomyelin (d18:2/16:0, d18:1/16:1)*SM 34:2;O2ME729397--2002-
sphingomyelin (d18:2/18:1)*SM 18:2;O2/18:1ME729398--2025-
sphingomyelin (d18:2/21:0, d16:2/23:0)*SM 39:2;O2ME729399--2500-
sphingomyelin (d18:2/23:0, d18:1/23:1, d17:1/24:1)...SM 41:2;O2ME729400--3000-
sphingomyelin (d18:2/23:1)*SM 18:2;O2/23:1ME729401--2500-
sphingomyelin (d18:2/24:1, d18:1/24:2)*SM 42:3;O2ME729402--2750-
sphingomyelin (d18:2/24:2)*SM 18:2;O2/24:2ME729403--2400-
sphingosineSphingosineME7294045353955C003191393-
sphingosine 1-phosphateSphingosine 1-phosphateME7294055283560C061241375-
stearoylcarnitine (C18)CAR 18:0ME7294086426855-1485-
stearoylcholine*StearoylcholineME729409--1520-
stearoyl ethanolamideStearoyl-EAME72940627902-1787-
stearoyl sphingomyelin (d18:1/18:0)SM 18:1;O2/18:0ME7294076453725C005502450-
tricosanoyl sphingomyelin (d18:1/23:0)*SM 18:1;O2/23:0ME729410--3350-
undecenoylcarnitine (C11:1)CAR 11:1ME729411--1069-
venlafaxineVenlafaxineME7294125656C07187848-
ximenoylcarnitine (C26:1)*CAR 26:1ME729413--1607-


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-heptadecenoate (17:1n7)10Z-Heptadecenoic acidME7294545312435-5555-
10-nonadecenoate (19:1n9)Nonadeca-10Z-enoic acidME7294555312513-5780-
10-undecenoate (11:1n1)10-Hendecenoic acidME72945614891C139105085.8-
11beta-hydroxyandrosterone glucuronide-ME729458--4209-
11-ketoetiocholanolone glucuronide-ME729457--4280-
12,13-DiHOME12,13-DiHOMEME72945910236635C148295137-
1,2,3-benzenetriol sulfate (2)-ME729419--1709-
12-HETE12-HETEME7294605312983-5326-
12-HHTrE12S-HHTrEME7294615283141C203885175-
(12 or 13)-methylmyristate (a15:0 or i15:0)Isopentadecylic acidME729414151014-5499-
1,3,7-trimethylurate1,3,7-Trimethyluric acidME72942079437C163611985-
1,3-dimethylurate1,3-Dimethyluric acidME72942170346-1671.4-
13-HODE + 9-HODEHODEME729462--5275-
14-HDoHE/17-HDoHE-ME729463--5296-
(14 or 15)-methylpalmitate (a17:0 or i17:0)Methylpalmitic acidME729415--5695-
1,5-anhydroglucitol (1,5-AG)1,5-AnhydrosorbitolME72942264960C07326802-
16a-hydroxy DHEA 3-sulfate3beta,16alpha-Dihydroxyandrostenone sulfateME729465--4240-
16-hydroxypalmitateJuniperic acidME72946410466C182185236.2-
(16 or 17)-methylstearate (a19:0 or i19:0)Methyloctadecanoic acidME7294163083779-5993-
17alpha-hydroxypregnanolone glucuronide-ME729466--5071.9-
17alpha-hydroxypregnenolone 3-sulfate-ME729467152971-4800-
1,7-dimethylurate1,7-Dimethyluric acidME72942391611C163561578.6-
1-arachidonoyl-GPA (20:4)LPA 20:4/0:0ME729424--5499-
1-arachidonoyl-GPI* (20:4)*LPI 20:4/0:0ME729425--5482-
1-arachidonylglycerol (20:4)MG 20:4ME7294265282281C138576250-
1-carboxyethylisoleucine1-CarboxyethylisoleucineME729427--2628-
1-carboxyethylleucine1-CarboxyethylleucineME729428--2663-
1-carboxyethylphenylalanine1-CarboxyethylphenylalanineME729429--2844-
1-carboxyethylvaline1-CarboxyethylvalineME729430--2008-
1-dihomo-linolenylglycerol (20:3)MG 20:3/0:0/0:0ME729431--6400-
1-docosahexaenoylglycerol (22:6)MG 22:6ME729432--6150-
1-heptadecenoylglycerol (17:1)*MG 17:1/0:0/0:0ME729433--6390-
1-hydroxy-2-naphthalenecarboxylate1-Hydroxy-2-naphthoateME7294346844C032033930-
1-linolenoylglycerol (18:3)MG 18:3ME72943553480978-6214-
1-linoleoylglycerol (18:2)MG 18:2ME7294395283469-6477-
1-linoleoyl-GPA (18:2)*LPA 18:2/0:0ME729436--5483-
1-linoleoyl-GPG (18:2)*LPG 18:2/0:0ME729437--5516-
1-linoleoyl-GPI* (18:2)*LPI 18:2/0:0ME729438--5494-
1-methylxanthine1-MethylxanthineME72944080220C163581568.8-
1-myristoylglycerol (14:0)MG 16:3ME72944179050C018856353.3-
1-oleoylglycerol (18:1)MG 18:1/0:0/0:0ME7294445283468-6650-
1-oleoyl-GPG (18:1)*LPG 18:1/0:0ME729442--5610-
1-oleoyl-GPI (18:1)LPI 18:1/0:0ME729443--5599-
1-palmitoleoylglycerol (16:1)*MG 16:1ME729445--6094-
1-palmitoylglycerol (16:0)MG 16:0/0:0/0:0ME72944914900-6550-
1-palmitoyl-GPA (16:0)LPA 16:0/0:0ME7294466419701C040365600-
1-palmitoyl-GPG (16:0)*LPG 16:0/0:0ME7294473300276-5570-
1-palmitoyl-GPI* (16:0)LPI 16:0/0:0ME729448--5564-
1-pentadecanoylglycerol (15:0)MG 15:0ME729450190750-6200-
1-stearoyl-GPG (18:0)LPG 18:0/0:0ME729451--5816-
1-stearoyl-GPI (18:0)LPI 18:0/0:0ME729452--5794-
1-stearoyl-GPS (18:0)*LPS 18:0/0:0ME7294539547101-5800-
21-hydroxypregnenolone disulfate21-HydroxypregnenoloneME729502134595-3935-
2,3-dihydroxy-2-methylbutyrate2,3-Dihydroxy-2-methylbutanoic acidME729470301941-787-
2,3-dihydroxy-5-methylthio-4-pentenoate (DMTPA)*2,3-Dihydroxy-5-methylthio-4-pentenoic acidME729471--1156-
2,4-di-tert-butylphenol2,4-Ditert-butylphenolME729472--5749-
(2,4 or 2,5)-dimethylphenol sulfate-ME729418--3474-
2,6-dihydroxybenzoic acid2,6-Dihydroxybenzoic acidME7294739338-2575-
2-acetamidophenol sulfate2-Acetamidophenol sulfateME729474181671-2251-
2-aminoadipatealpha-Aminoadipic acidME729475469C00956639.2-
2-aminooctanoate2-Aminocaprylic acidME72947669522-3385-
2-aminophenol sulfate2-Aminophenyl sulfateME729477181670-1677-
2-arachidonoylglycerol (20:4)MG 20:4ME7294785282280C138566170-
2'-deoxyuridineDeoxyuridineME72946813712C005261586-
2-hydroxy-3-methylvalerate2-Hydroxy-3-methyl-pentanoic acidME729479164623-1800-
2-hydroxyacetaminophen sulfate*2-Hydroxyacetaminophen sulfateME72948086290013-1674-
2-hydroxybehenate2-Hydroxy behenic acidME729481193484-6384-
2-hydroxydecanoate2-Hydroxycapric acidME72948221488-4840-
2-hydroxyhippurate (salicylurate)Salicyluric acidME72948310253C075882184-
2-hydroxyibuprofen2-HydroxyibuprofenME72948410443535-3462-
2-hydroxynervonate*Hydroxynervonic acidME7294855312783-6345-
2-hydroxyoctanoate2-Hydroxyoctanoic acidME72948694180-3736.8-
2-hydroxypalmitate2-Hydroxypalmitic acidME72948792836-5511.2-
2-hydroxystearate2-Hydroxystearic acidME72948869417C030455695-
2-ketocaprylate2-Keto-octanoic acidME72948967600-3951-
2-linoleoylglycerol (18:2)MG 18:2ME7294905365676-6250-
2-methoxyacetaminophen glucuronide*2-Methoxyacetaminophen glucuronideME72949114367271-1633-
2-methoxyacetaminophen sulfate*2-Methoxyacetaminophen sulfateME72949286290014-1949-
2-methoxyhydroquinone sulfate (1)-ME729493--1505-
2-methoxyhydroquinone sulfate (2)-ME729494--1619-
2-methoxyresorcinol sulfate2-Methylpyrogallol sulfateME729495--1863-
2-methylcitrate/homocitrateHomocitric acidME729496--575-
2-naphthol sulfate2-Naphthyl sulfateME72949774428-3658-
2-oleoylglycerol (18:1)MG 0:0/18:1(9Z)/0:0ME7294985319879-6500-
2'-O-methyluridine2'-O-MethyluridineME729469102212-1831-
(2 or 3)-decenoate (10:1n7 or n8)Decenoic acidME729417--4990-
2-palmitoleoyl-GPC* (16:1)*LPC 0:0/16:1ME729499--5720-
2-palmitoyl-GPC* (16:0)*LPC 0:0/16:0ME72950015061532-6215-
2-stearoyl-GPE (18:0)*LPE 0:0/18:0ME729501--6350-
3-(2-hydroxyphenyl)propionate3-(2-Hydroxyphenyl)propanoic acidME729505873C011982530-
3-(3-amino-3-carboxypropyl)uridine*3-(3-amino-3-carboxypropyl)uridineME729506171198-1369-
3-(3-hydroxyphenyl)propionate3-(3-Hydroxyphenyl)propanoic acidME72950791C114571980-
3-(3-hydroxyphenyl)propionate sulfate3-(3-Sulfooxyphenyl)propanoic acidME729508187488-1294-
3-(4-hydroxyphenyl)lactate (HPLA)4-Hydroxyphenyllactic acidME7295099378C036721379-
3,5-dichloro-2,6-dihydroxybenzoic acid3,5-Dichloro-2,6-dihydroxybenzoic acidME729503--4412-
3,7-dimethylurate3,7-Dimethyluric acidME72950483126C163601418-
3-acetylphenol sulfate3-Acetylphenol sulfateME729512--2477-
3beta,7alpha-dihydroxy-5-cholestenoate3beta,7alpha-Dihydroxy-5-cholestenoic acidME7295423081084C173355275-
3beta-hydroxy-5-cholestenoateCholestenoic acidME729543165511C173335398-
3b-hydroxy-5-cholenoic acid3beta-Hydroxy-5-cholenoic acidME72954192997-5205-
3-bromo-5-chloro-2,6-dihydroxybenzoic acid*3-Bromo-5-chloro-2,6-dihydroxybenzoic acidME729513--4505-
3-carboxy-4-methyl-5-pentyl-2-furanpropionate (3-C...3-Carboxy-4-methyl-5-pentyl-2-furanpropanoic acidME729514194501-4000-
3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMP...3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acidME729515123979-2800-
3-ethylcatechol sulfate (1)-ME729516--3422-
3-hydroxy-2-ethylpropionate2-Ethyl-hydracrylic acidME729517188979-975-
3-hydroxy-2-methylpyridine sulfate-ME729518--1849-
3-hydroxycotinine glucuronidetrans-3-Hydroxycotinine glucuronideME729519183115-1745-
3-hydroxydecanoate3-Hydroxydecanoic acidME72952026612-4634.7-
3-hydroxydodecanedioate*3-Hydroxy-dodecanedioic acidME72952116663321-2252-
3-hydroxyhexanoate3S-Hydroxyhexanoic acidME729522151492-1725-
3-hydroxyhippurate3-Hydroxyhippuric acidME729523450268-1687-
3-hydroxyhippurate sulfate-ME729524186339-1047-
3-hydroxylaurate3-Hydroxydodecanoic acidME72952594216-5175-
3-hydroxymyristate3-Hydroxytetradecanoic acidME72952616064-5335-
3-hydroxyoctanoate3-Hydroxyoctanoic acidME72952726613-3446-
3-hydroxyoleate*-ME729528--5508-
3-hydroxypyridine sulfate3-Hydroxypyridine sulfateME729529--1595.5-
3-hydroxystearate3-Hydroxystearic acidME7295305282907-5674-
3-indoleglyoxylic acid-ME72953173863-2140-
3-indoxyl sulfateIndoxyl sulfateME72953210258-2222.2-
3-methoxycatechol sulfate (1)-ME729533--2163-
3-methoxycatechol sulfate (2)-ME729534--2200-
3-methyl-2-oxobutyrateKetoisovaleric acidME72953649C001411465-
3-methyl-2-oxovalerate3-Methyl-2-oxovaleric acidME72953747C006712064.2-
3-methyl catechol sulfate (1)-ME729535--2790-
3-methylhistidine3-MethylhistidineME72953864969C01152906.3-
3-(methylthio)acetaminophen sulfate*-ME729510--2265-
3-methylxanthine3-MethylxanthineME72953970639C163571700-
3-(N-acetyl-L-cystein-S-yl) acetaminophen3-(N-Acetyl-L-cystein-S-yl) acetaminophenME72951183967-2094-
3-phenylpropionate (hydrocinnamate)Hydrocinnamic acidME729540107C056292860-
4-acetamidobutanoate4-Acetamidobutanoic acidME72954418189C02946894-
4-acetamidophenolAcetaminophenME7295451983C068042173.7-
4-acetamidophenylglucuronidep-AcetamidophenylglucuronideME72954683944-1400-
4-acetaminophen sulfateParacetamol sulfateME72954783939C068041792-
4-acetylcatechol sulfate (1)-ME729548--1774-
4-allylcatechol sulfate-ME729549--3571-
4-allylphenol sulfate4-Allylphenol sulfateME729550--3805-
4-ethylcatechol sulfate-ME729551--3379-
4-ethylphenyl sulfate4-EthylphenolME72955220822574C136373580-
4-hydroxybenzoate4-Hydroxybenzoic acidME729553135C00156820-
4-hydroxychlorothalonil4-HydroxychlorothalonilME72955434217-4427-
4-hydroxycoumarin4-HydroxycoumarinME72955554682930C204142470-
4-hydroxyhippurate4-Hydroxyhippuric acidME729556151012-1475-
4-hydroxyphenylacetate4-Hydroxyphenyl acetateME729557127C006421361-
4-hydroxyphenylpyruvate4-Hydroxyphenylpyruvic acidME729558979C011791690-
4-methoxyphenol sulfate4-Methoxyphenol sulfateME729559--2412-
4-methyl-2-oxopentanoateKetoleucineME72956070C002332170-
4-methylcatechol sulfate-ME729561--2665-
4-methylguaiacol sulfate-ME729562--2978-
4-vinylguaiacol sulfate4-Vinylguaiacol sulfateME729563--3354-
4-vinylphenol sulfate4-HydroxystyreneME7295646426766C056273320-
5,6-dihydrothymineDihydrothymineME72956593556C009061637.8-
5,6-dihydrouracilDihydrouracilME729566649C004291120-
5,6-dihydrouridine5,6-DihydrouridineME72956794312-1119-
5alpha-androstan-3alpha,17alpha-diol monosulfate-ME729575--5208-
5alpha-androstan-3alpha,17beta-diol 17-glucuronide-ME729576--4930-
5alpha-androstan-3alpha,17beta-diol disulfate5alpha-Androstan-3alpha,17beta-diol disulfateME729577--4275-
5alpha-androstan-3alpha,17beta-diol monosulfate (1...-ME729578--4925-
5alpha-androstan-3alpha,17beta-diol monosulfate (2...-ME729579--5080-
5alpha-androstan-3beta,17alpha-diol disulfate5alpha-Androstan-3beta,17alpha-diol disulfateME729580--4215-
5alpha-androstan-3beta,17beta-diol disulfate-ME729581242332C125253880-
5alpha-androstan-3beta,17beta-diol monosulfate (2)-ME729582--4685-
5alpha-pregnan-3beta,20alpha-diol disulfate5alpha-Pregnan-3beta,20alpha-diol disulfateME729583--3962-
5alpha-pregnan-3beta,20alpha-diol monosulfate (2)-ME729584--5060-
5alpha-pregnan-3beta,20beta-diol monosulfate (1)-ME729585--5180-
5alpha-pregnan-3beta-ol,20-one sulfate-ME729586--5136-
5alpha-pregnan-diol disulfate-ME7295875127902-4310-
5-dodecenoate (12:1n7)5-Dodecenoic acidME7295685312378-5224-
5-hydroxy-2-methylpyridine sulfate-ME729569--2074-
5-hydroxydecanoate5-Hydroxycapric acidME7295701825-4080-
5-hydroxyhexanoate5-Hydroxycaproic acidME729571170748-1267-
5-hydroxyindole sulfate-ME729572--1928-
5-methyluridine (ribothymidine)RibothymidineME729573445408-1778.1-
5-oxoprolinePyroglutamic acidME7295747405C01879738.5-
6-bromotryptophan6-BromotryptophanME729588--3565-
6-hydroxyindole sulfate6-Hydroxyindole sulfateME729589122198196-2498-
6-oxopiperidine-2-carboxylate6-oxopiperidine-2-carboxylic acidME7295903014237-965-
7-HOCA7alpha-Hydroxy-3-oxo-4-cholestenoic acidME7295913081085C173375288.1-
7-methylxanthine7-MethylxanthineME72959268374C163531638.5-
8-hydroxyoctanoate8-Hydroxyoctanoic acidME72959369820-2300-
9,10-DiHOME9,10-DiHOMEME7295949966640C148285180-
9-hydroxystearate9-Hydroxy stearic acidME7295959570127-5384-
acesulfameAcesulfameME72959636573-1581-
acisogaAcisogaME729597129397-2297-
aconitate [cis or trans]cis-Aconitic acidME729598--580-
ADpSGEGDFXAEGGGVR*-ME729682--2016-
adrenate (22:4n6)Adrenic acidME7295995497181C165275678-
alpha-CEHCalpha-CEHCME7296009943542-4045-
alpha-CEHC sulfatealpha-CEHC sulfateME729601--3090-
alpha-CMBHC glucuronide-ME729602--3664-
alpha-hydroxycaproate2-Hydroxyhexanoic acidME72960399824-1920-
alpha-hydroxyisocaproate2-Hydroxyisocaproic acidME72960483697C032641840-
alpha-hydroxyisovalerate2-Hydroxy-3-methylbutyric acidME72960599823-1126-
androstenediol (3alpha, 17alpha) monosulfate (2)-ME729607--4712-
androstenediol (3alpha, 17alpha) monosulfate (3)-ME729608--5180-
androstenediol (3beta,17beta) disulfate (1)4-Androsten-3beta,17beta-diol disulfateME72960987120982C042953740-
androstenediol (3beta,17beta) disulfate (2)4-Androsten-3beta,17beta-diol disulfateME729610--4065-
androstenediol (3beta,17beta) monosulfate (1)-ME72961113847309-4535-
androstenediol (3beta,17beta) monosulfate (2)-ME729612--4500-
andro steroid monosulfate C19H28O6S (1)*-ME729606--3871-
androsterone glucuronideAndrosterone 3-glucuronideME729613114833C111354953-
androsterone sulfate5alpha-Androstane-3alpha-ol-17-one sulfateME729614159663-5022-
arachidate (20:0)Arachidic acidME72961510467C064256240-
arachidonate (20:4n6)Arachidonic acidME729616444899C002195535-
azelate (C9-DC)Azelaic acidME7296172266C082611276-
benzoateBenzoic acidME729618243C001801750-
beta-citrylglutamateBeta-Citryl-glutamic acidME72961972715786C20775530-
beta-hydroxyisovalerate3-Hydroxyisovaleric acidME72962069362-1027-
branched chain 14:0 dicarboxylic acid-ME729621--3849-
branched-chain, straight-chain, or cyclopropyl 10:...Decenoic acidME729622--4805-
branched-chain, straight-chain, or cyclopropyl 12:...-ME729623--5261-
butyrate/isobutyrate (4:0)Butyric acidME729624264C002461062-
butyrylglycine (C4)N-ButyrylglycineME72962588412-1470-
caprate (10:0)Capric acidME7296272969C015715090.7-
caproate (6:0)Caproic acidME7296288892C015852713.7-
caprylate (8:0)Caprylic acidME729629379C064234362-
carboxyibuprofenCarboxyibuprofenME72963010444113-1920-
carnitine of C10H14O2 (5)*-ME729631--4521-
catechol sulfateCatechol sulfateME7296323083879-1906-
C-glycosyltryptophanC-GlycosyltryptophanME72962610981970-1777-
chenodeoxycholateChenodeoxycholic acidME72963310133C025285264-
cholateCholic acidME729634221493C006955165-
cholic acid glucuronideCholic acid glucuronideME729635--4512-
cinnamoylglycineCinnamoylglycineME729636709625-3127-
cis-3,4-methyleneheptanoate-ME729637--3679-
cis-3,4-methyleneheptanoylglycine-ME729638--3731-
cis-4-decenoate (10:1n6)*4Z-Decenoic acidME7296395312351-4890-
citrateCitric acidME729640311C00158582-
corticosteroneCorticosteroneME7296415753C021405040-
cortisolCortisolME7296425754C007354710-
cortisoneCortisoneME729643222786C007624575-
cortolone glucuronide (1)-ME729644--4600-
cytidineCytidineME7296456175C004751325-
dehydroepiandrosterone sulfate (DHEA-S)Dehydroepiandrosterone sulfateME72964612594C045554745-
delta-CEHC-ME72964711536125-3422-
delta-CEHC glucuronide-ME729648--2116-
deoxycholateDeoxycholic acidME729649222528C044835294-
deoxycholic acid 12-sulfate*-ME729650--4580-
deoxycholic acid glucuronide-ME729651--4800-
dihomolinoleate (20:2n6)11Z,14Z-Eicosadienoic acidME7296526439848C165255730-
dihomolinolenate (20:3n3 or 3n6)Eicosatrienoic acidME7296535280581C032425596-
dihydroferulateDihydroferulic acidME72965414340-1928-
docosadienoate (22:2n6)13Z,16Z-Docosadienoic acidME7296555282807C165336034-
docosahexaenoate (DHA; 22:6n3)DHAME729656445580C064295525-
docosapentaenoate (DPA; 22:5n3)DPAME7296576441454C165135571-
docosapentaenoate (n6 DPA; 22:5n6)Docosapentaenoic acid (22n-6)ME7296586441454C165135624.5-
docosatrienoate (22:3n3)13,16,19-Docosatrienoic acidME7296595312556C165345823-
docosatrienoate (22:3n6)*10Z,13Z,16Z-Docosatrienoic acidME729660--5850-
dodecadienoate (12:2)*Dodecadienoic acidME729661--5146-
dodecanedioate (C12)Dodecanedioic acidME72966212736C026782990-
dodecenedioate (C12:1-DC)*Traumatic acidME729663--2700-
dopamine 3-O-sulfateDopamine 3-O-sulfateME729664122136C136901556.2-
DSGEGDFXAEGGGVR*-ME729681--2535-
eicosanedioate (C20-DC)Eicosanedioic acidME72966575502-5200.9-
eicosapentaenoate (EPA; 20:5n3)EPAME729666446284C064285450-
eicosenedioate (C20:1-DC)*-ME729667--5095-
eicosenoate (20:1n9 or 1n11)cis-Gondoic acidME7296685282768C165265950-
epiandrosterone sulfateEpiandrosteroneME7296699929317-4855-
erucate (22:1n9)cis-Erucic acidME7296705281116C083166355.6-
ethyl glucuronideEthyl glucuronideME729671152226-793-
etiocholanolone glucuronideAndrosterone 3-glucuronideME729672270605-4915-
eugenol sulfateEugenol sulfateME729673180632-3782-
Fibrinopeptide A (2-15)-ME729674--2120-
Fibrinopeptide A (3-15)-ME729675--2419-
Fibrinopeptide A (3-16)-ME729676--2786-
Fibrinopeptide A (4-15)-ME729677--2570-
Fibrinopeptide A (5-16)*-ME729678--2850-
Fibrinopeptide A (7-16)*-ME729679--3258-
Fibrinopeptide A (8-16)-ME729680--3944-
Fibrinopeptide B (1-11)-ME729683--2389-
Fibrinopeptide B (1-12)-ME729684--2366-
Fibrinopeptide B (1-13)-ME729685--2482-
Fibrinopeptide B (1-9)-ME729686--905-
gabapentinGabapentinME7296873446D003322407.4-
gamma-CEHCgamma-CEHCME729688133098-3843-
gamma-CEHC glucuronide*gamma-CEHC glucuronideME729689--2500-
gamma-glutamylphenylalaninegamma-GlutamylphenylalanineME729690111299-1825-
gamma-glutamyltryptophangamma-GlutamyltryptophanME7296913989307-1960-
gamma-glutamyltyrosinegamma-GlutamyltyrosineME72969294340-1240-
gentisateGentisic acidME7296933469C006281459.8-
GlcNAc sulfate conjugate of C21H34O2 steroid-ME729694--4336.7-
glucuronide of C10H18O2 (7)*-ME729696--3790-
glucuronide of C10H18O2 (8)*-ME729697--3865-
glucuronide of piperine metabolite C17H21NO3 (3)*-ME729698--3951-
glucuronide of piperine metabolite C17H21NO3 (4)*-ME729699--3992-
glucuronide of piperine metabolite C17H21NO3 (5)*-ME729700--4039-
glu-gly-asn-val-ME729695--1000-
glutamine conjugate of C6H10O2 (1)*-ME729701--2404-
glutamine conjugate of C6H10O2 (2)*-ME729702--2526-
glutamine conjugate of C7H12O2*-ME729703--3053-
glycerolGlycerolME729704753C00116758-
glycerophosphoinositol*sn-Glycero-3-phosphoinositolME729705167572-630-
glycine conjugate of C10H12O2*-ME729706--4005-
glycine conjugate of C10H14O2 (1)*-ME729707--4335-
glyco-beta-muricholateGly-betaMCAME729708--4762-
glycochenodeoxycholateGlycochenodeoxycholic acidME72970912544C054665236.1-
glycochenodeoxycholate 3-sulfateGlycochenodeoxycholic acid 3-sulfateME729710--4820-
glycochenodeoxycholate glucuronide (1)Glycochenodeoxycholic acid 3-glucuronideME729711--4806-
glycocholateGlycocholic acidME72971210140C019215163-
glycocholate glucuronide (1)-ME729713--4533-
glycocholenate sulfate*Glycocholenate sulfateME729714--4750-
glycodeoxycholateGlycodeoxycholic acidME7297153035026C054645281-
glycodeoxycholate 3-sulfateGlycodeoxycholic acid 3-sulfateME729716--4875-
glycohyocholateGlycohyocholic acidME729717--5020-
glycolithocholateGlycolithocholic acidME729718115245C155575357.1-
glycolithocholate sulfate*Sulfoglycolithocholic acidME72971972222C113015011-
glycoursodeoxycholateGlycoursodeoxycholic acidME72972012310288-5033-
glycoursodeoxycholic acid sulfate (1)-ME729721--4309-
glycoursodeoxycholic acid sulfate (2)-ME729722--4610-
guaiacol sulfateGuaiacol sulfateME72972322473-2344-
guanidinosuccinateGuanidinosuccinic acidME72972497856C03139640.2-
guanosineGuanosineME7297256802C003871662-
heneicosapentaenoate (21:5n3)6Z,9Z,12Z,15Z,18Z-Heneicosapentaenoic acidME72972611998573-5514-
heptanoate (7:0)Heptylic acidME7297278094C177143670-
hexadecadienoate (16:2n6)7Z,10Z-Hexadecadienoic acidME72972813932172-5398-
hexadecenedioate (C16:1-DC)*-ME729729--4380-
hexanoylglutamineHexanoylglutamineME729730--2780-
hexanoylglycine (C6)HexanoylglycineME72973199463-2900-
hippurateHippuric acidME729732464C015862106.9-
histidineHistidineME7297336274C00135755.9-
histidylalanineHis-AlaME729734351667-970-
homovanillate (HVA)Homovanillic acidME7297351738C055821649-
hydrochlorothiazideHydrochlorothiazideME7297363639C070412046-
hydroquinone sulfateQuinol sulfateME729737161220C005301395-
hydroxy-CMPF*-ME729738--1516-
hydroxy-undecanedioate (OH-C11:0-DC)*-ME729739--1482-
hyocholateHyocholic acidME72974092805C176495046-
hypoxanthineHypoxanthineME729741790C002621291.2-
ibuprofenIbuprofenME7297423672D001264925-
indoleacetateIndoleacetic acidME729743802C009542200-
indoleacetylglutamineIndoleacetyl glutamineME72974425200879-2535-
indolebutyrate3-Indolebutyric acidME7297458617C112843308-
indolelactateIndolelactic acidME72974692904C020432286-
indolepropionate3-Indolepropionic acidME7297473744-2795-
indolepropionylglycineIndolepropionylglycineME7297487677842-2926-
inosineInosineME7297496021C002941602.1-
isobutyrylglycine (C4)IsobutyrylglycineME72975010855600-1420-
isoeugenol sulfate-ME729751--3893-
isoursodeoxycholateIsoursodeoxycholic acidME729752127601C176624809-
isoursodeoxycholate sulfate (1)-ME729753--4082-
isoursodeoxycholate sulfate (2)-ME729754--4343-
isovalerate (C5)Isovaleric acidME72975510430C082621564-
isovalerylglycineIsovalerylglycineME729756546304-1950-
kynurenateKynurenic acidME7297573845C017172224-
laurate (12:0)Lauric acidME7297583893C026795300-
levulinate (4-oxovalerate)Levulinic acidME72975911579-934.6-
linoleate (18:2n6)Linoleic acidME7297605280450C015955535-
linolenate (18:3n3 or 3n6)Octadecatrienoic acidME7297615280934C064265450-
linoleoyl ethanolamideLinoleoyl-EAME7297625283446-6150-
lithocholate sulfate (1)Lithocholic acid sulfateME729763--4811-
lithocholic acid sulfate (2)Lithocholic acid sulfateME729764--5028-
malateMalic acidME729765525C00149615.6-
margarate (17:0)Margaric acidME72976610465-5731-
meloxicamMeloxicamME729767-D00969,C081694100-
metabolonic lactone sulfate-ME729768--4802-
methyl-4-hydroxybenzoate sulfateMethyl-4-hydroxybenzoate sulfateME729770--2873-
methyl glucopyranoside (alpha + beta)Methyl glucoseME729769--1070-
methylnaphthyl sulfate (1)*-ME729771--4117-
methylnaphthyl sulfate (2)*-ME729772--4163-
myristate (14:0)Myristic acidME72977311005C064245440-
myristoleate (14:1n5)Myristoleic acidME7297745281119C083225346.9-
N1-Methyl-2-pyridone-5-carboxamideN1-Methyl-2-pyridone-5-carboxamideME72979869698C058421668-
N-(2-furoyl)glycine2-FuroylglycineME72977521863-1525-
N2,N5-diacetylornithineN2,N5-DiacetylornithineME72979965977-1367-
N4-acetyl-5-hydroxysulfamethoxazole*-ME729800--1745-
N4-acetylcytidineN4-AcetylcytidineME729801107461-2040-
N4-acetylsulfamethoxazole*N-AcetylsulfamethoxazoleME72980265280C13061,D016012489-
N6-acetyllysineN6-AcetyllysineME72980392832C027271059-
N6-carbamoylthreonyladenosineN6-Carbamoyl-L-threonyladenosineME729804161466-2164-
N6-succinyladenosineSuccinyladenosineME729805165243-940-
N-acetyl-2-aminooctanoate*N-Acetyl-2-aminooctanoic acidME72977695555-3943-
N-acetyl-3-methylhistidine*N-Acetyl-3-methylhistidineME729777193270-1360-
N-acetylalanineN-AcetylalanineME72977988064C02847861-
N-acetyl-beta-alanineN-Acetyl-beta-alanineME72977876406C01073773-
N-acetylcitrullineN-AcetylcitrullineME729780656979C15532940-
N-acetylglycineN-AcetylglycineME72978110972-731-
N-acetylleucineN-AcetylleucineME72978270912C027102400-
N-acetylmethionineN-AcetylmethionineME729783448580C027121787-
N-acetylphenylalanineN-AcetylphenylalanineME72978474839C035192597-
N-acetyltaurineN-AcetyltaurineME729785159864-800-
N-acetylthreonineN-AcetylthreonineME729786152204-821.6-
N-acetyltryptophanN-Acetyl-tryptophanME729787700653C031372630-
N-acetyltyrosineN-AcetyltyrosineME72978868310-1680-
N-acetylvalineN-AcetylvalineME72978966789-1704-
naproxenNaproxenME729806156391C015174155-
N-delta-acetylornithineN(5)-Acetyl-ornithineME7297909920500-858-
N-formylmethionineN-FormylmethionineME729791439750C031451543.8-
nisinate (24:6n3)THAME72980711792612-5657-
N-linoleoylserine*-ME729792--5492-
N-oleoylserineNA-Ser 18:1(9Z)ME729793--5600-
N-oleoyltaurineN-Oleoyl taurineME7297946437033-5610-
nonadecanoate (19:0)Nonadecenoic acidME72980812591C165356068-
N-palmitoylglycineN-Palmitoyl glycineME729795151008-5580-
N-stearoylserine*N-Stearoyl serineME729796--5777-
N-stearoyltaurineN-Stearoyl taurineME729797168274-5782-
o-cresol sulfateo-Cresol sulfateME72980911615528-2796-
octadecadienedioate (C18:2-DC)*Octadecanedioic acidME729811--4676-
octadecenedioate (C18:1-DC)-ME729812--4875-
oleate/vaccenate (18:1)Oleic acidME729813--5655-
oleoyl ethanolamideOleoyl-EAME7298145283454-6450-
O-sulfo-L-tyrosineSulfotyrosineME729810514186-990-
oxalate (ethanedioate)Oxalic acidME729815971C00209603-
palmitate (16:0)Palmitic acidME729818985C002495618-
palmitoleate (16:1n7)Palmitoleic acidME729819445638C083625475-
palmitoyl ethanolamidePalmitoyl-EAME7298204671C165126300-
pantoate(R)-Pantoic acidME729821439251C005221143-
pantoprazolePantoprazoleME7298224679C118064398-
pantothenate (Vitamin B5)Pantothenic acidME7298236613C008641498.7-
paraxanthineParaxanthineME7298244687C137472279-
p-cresol glucuronide*P-Cresol glucuronideME729816154035-2420-
p-cresol sulfatep-Cresol sulfateME7298174615423-2890-
pelargonate (9:0)Pelargonic acidME7298258158C016014798-
pentadecanoate (15:0)Pentadecylic acidME72982613849C165375521-
perfluorooctanoate (PFOA)Perfluorooctanoic acidME7298279554-5130-
phenol sulfatePhenyl hydrogen sulfateME72982874426C021802156-
phenylacetatePhenyl acetateME729829999C070862150-
phenylacetylglutamateN-Phenylacetylglutamic acidME72983011579826-1570-
phenylacetylglutaminealpha-N-PhenylacetylglutamineME72983192258C041482330-
phenylalanylglycinePhe-GlyME72983298207-2462-
phenyllactate (PLA)Phenyllactic acidME7298333848C056072208-
phenylpyruvatePhenylpyruvic acidME729834997C001662515-
phosphoethanolamine (PE)PhosphoethanolamineME7298351015C00346638-
phytanatePhytanic acidME72983626840C016075908-
picolinoylglycinePicolinoylglycineME72983711788622-1867-
pregnanediol-3-glucuronidePregnanediol-3-glucuronideME729838123796-5145-
pregnanolone/allopregnanolone sulfate3alpha-Hydroxy-5beta-pregnane-20-oneME729839--5160-
pregnen-diol disulfate*-ME729840--3868-
pregnenediol sulfate (C21H34O5S)*Pregnenolone sulfateME729841--5000-
pregnenetriol disulfate*-ME729842--3504-
pregnenetriol sulfate*-ME729843--4749-
pregnenolone sulfatePregnenolone sulfateME729844105074-5100-
pristanatePristanic acidME729845123929-5773-
propionylglycine (C3)PropionylglycineME72984698681-960-
propyl 4-hydroxybenzoatePropylparabenME7298477175D014224794-
propyl 4-hydroxybenzoate sulfate-ME729848--3971-
pseudouridinePseudouridineME72984915047C020671100-
pyridoxate4-Pyridoxic acidME7298506723C008472185-
pyrralinePyrralineME729851122228-2304-
riboflavin (Vitamin B2)RiboflavinME729852493570C002553160-
saccharinSaccharinME7298555143D010852000-
S-adenosylhomocysteine (SAH)S-AdenosylhomocysteineME729853439155C000211832.4-
salicylateSalicylic acidME729856338C008052195-
salicyluric glucuronide*Salicyluric glucuronideME729857--1463-
sebacate (C10-DC)Sebacic acidME7298585192C082771788-
S-methylcysteineMethylcysteineME72985424417-880-
stearate (18:0)Stearic acidME7298595281C015305872-
stearidonate (18:4n3)Stearidonic acidME7298605312508C163005395-
succinimideSuccinimideME72986111439C072731270-
sulfamethoxazoleSulfamethoxazoleME7298625329D00285,C07315,D004471941-
sulfate*SulfateME729867--4112-
sulfate of piperine metabolite C16H19NO3 (2)*-ME729863--4112-
sulfate of piperine metabolite C16H19NO3 (3)*-ME729864--4200-
sulfate of piperine metabolite C18H21NO3 (1)*-ME729865--4481-
sulfate of piperine metabolite C18H21NO3 (3)*-ME729866--4630-
tartarateTartaric acidME729868444305C00898615.3-
tartronate (hydroxymalonate)Hydroxypropanedioic acidME72986945C02287610-
tauro-beta-muricholateTauro-beta-muricholic acidME729870168408-4774-
taurochenodeoxycholateTaurochenodeoxycholic acidME729871387316C054655250-
taurochenodeoxycholic acid 3-sulfateTaurochenodeoxycholic acid 3-sulfateME729872--4809-
taurocholateTaurocholic acidME7298736675C051225150-
taurocholenate sulfate*Taurocholenate sulfateME729874--4750-
taurodeoxycholateTaurodeoxycholic acidME7298752733768C054635257.4-
taurodeoxycholic acid 3-sulfateTaurodeoxycholic acid 3-sulfateME729876--4850-
taurolithocholate 3-sulfateTaurolithocholic acid sulfateME729877440071C036425027-
tetradecadienedioate (C14:2-DC)*-ME729878--3148-
tetradecadienoate (14:2)*Tetradecadienoic acidME7298795312409-5292-
THC carboxylic acid glucuronide-ME729880--5224-
theophyllineTheophyllineME7298812153C071302356.9-
threonylphenylalanineThr-PheME7298824099799-2322-
thromboxane B2TXB2ME7298835283137C059634526-
thymol sulfate-ME729884-C099084410-
thyroxineThyroxineME7298855819C018294808-
topiramateTopiramateME7298865284627C075024021-
trans-3,4-methyleneheptanoate-ME729887--3807-
triclosan sulfate-ME729888--5118-
tridecenedioate (C13:1-DC)*-ME729889--3051-
trimethoprimTrimethoprimME7298905578C01965,D001453637-
tyramine O-sulfateTyramine-O-sulfateME729891153005-1565-
umbelliferone sulfateUmbelliferone sulfateME729892129659-2440-
undecanedioate (C11-DC)Undecanedioic acidME72989315816-2440-
uracilUracilME7298941174C001061086-
urateUric acidME7298951175C00366757.1-
uridineUridineME7298966029C002991457.6-
ursodeoxycholateUrsodeoxycholic acidME72989731401C078805055-
valerate (5:0)Valeric acidME7298987991C008031718-
valsartanValsartanME7298995650-4228-
vanillactateVanillactic acidME729900160637-1625-
vanillic acid glycine-ME7299013083688-1682-
vanillic alcohol sulfate-ME729902--1808-
vanillylmandelate (VMA)Vanillylmandelic acidME7299031245C05584941-
xanthurenateXanthurenic acidME7299045699C024701476-


Analysis: HILIC NEGATIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
2,2'-Methylenebis(6-tert-butyl-p-cresol)-ME7299058398-703-
2,3-dihydroxyisovalerate2,3-Dihydroxyisovaleric acidME729906677C040391050-
2-hydroxy-4-(methylthio)butanoic acid2-Hydroxy-4-(methylthio)butanoic acidME729907--1065-
2-hydroxybutyrate/2-hydroxyisobutyrate2-Hydroxybutyric acid/2-Hydroxyisobutyric acidME729908--1258-
2-hydroxyglutarate2-Hydroxyglutaric acidME72990943C026303352.8-
2-hydroxyheptanoate*2-Hydroxy enanthoic acidME7299102750949-925-
2-hydroxyphenylacetate2-Hydroxyphenylacetic acidME72991111970C05852858.6-
2-keto-3-deoxy-gluconate2-Dehydro-3-deoxy-D-gluconic acidME729912161227C002041900-
2-O-methylascorbic acid2-O-Methylascorbic acidME72991399779-1512-
2R,3R-dihydroxybutyrate4-Deoxyerythronic acidME72991413120901-1543-
2S,3R-dihydroxybutyrate4-Deoxythreonic acidME72991510964471-1660-
3,4-dihydroxybutyrate3,4-Dihydroxybutyric acidME729916--2204-
3-hydroxy-3-methylglutarate3-Hydroxymethylglutaric acidME7299171662C037612850-
3-hydroxyadipate*3-Hydroxy-adipic acidME729918151913-3131-
3-hydroxybutyrate (BHBA)3-Hydroxybutyric acidME729919441C010891480-
3-hydroxyisobutyrate3-Hydroxyisobutyric acidME72992087C060011619-
3-methyladipate3-Methyladipic acidME72992112292-2865-
3-methylglutaconate3E-Methylglutaconic acidME7299221551553-2700-
5-acetylamino-6-amino-3-methyluracil5-Acetylamino-6-amino-3-methyluracilME72992388299C163661710-
5-acetylamino-6-formylamino-3-methyluracil5-Acetylamino-6-formylamino-3-methyluracilME729924108214C163651424-
allantoinAllantoinME729925204C023501672-
alpha-ketobutyrate3-Methyl pyruvic acidME72992658C00109940-
alpha-ketoglutaramate*2-Keto-glutaramic acidME72992748-1916-
alpha-ketoglutarate2-Oxoglutaric acidME72992851C000262700-
arabitol/xylitolArabitolME729929--1932.4-
arabonate/xylonateArabinonic acid/Xylonic acidME729930--2700-
ascorbic acid 2-sulfate-ME72993186484-3042-
ascorbic acid 3-sulfate*-ME72993211425365-2025-
caffeic acid sulfate-ME729933--1307-
carboxyibuprofen glucuronide*-ME729934--2294-
citraconate/glutaconateCitraconic acid/Glutaconic acidME729935--2600-
decadienedioic acid (C10:2-DC)-ME729936--2329.7-
dihydrocaffeate sulfate (2)-ME729937--1328-
dihydroorotate4,5-Dihydroorotic acidME729938648C003371910-
erythritolErythritolME729939222285C005031491-
erythronate*Erythronic acidME7299402781043-2186-
ethylmalonateEthylmalonic acidME72994111756-2785-
fructoseFructoseME7299425984C000952065-
fumarateFumaric acidME729943444972C001223084-
galactonateGalactonic acidME729944128869C008803085-
gluconateGluconic acidME72994510690C002572922-
glucoseGlucoseME7299465793C000312342-
glucuronateGlucuronic acidME729947444791C001913233.3-
glutarate (C5-DC)Glutaric acidME729948743C004892900-
glycerateGlyceric acidME729949752C002582070.4-
gulonate*Gulonic acidME729950152304C002572750-
heptenedioate (C7:1-DC)*-ME729951--2816-
hydantoin-5-propionateHydantoin-5-propionic acidME729952782C055652080-
lactateLactic acidME729953612C001861469-
maleateMaleic acidME729954444266C013842640-
maltoseMaltoseME72995510991489C002083329.4-
mannitol/sorbitolSorbitolME7299565780C007942320-
mannonate*Mannonic acidME7299573246006-2736-
mannoseMannoseME72995818950C001592200-
methylmalonate (MMA)Methylmalonic acidME729959487C021703078.4-
methylsuccinateMethylsuccinic acidME72996010349-2800-
myo-inositolMyo-inositolME729961892C001373506.3-
N-acetylaspartate (NAA)N-Acetylaspartic acidME72996265065C010423143-
N-acetylglutamineN-AcetylglutamineME729963182230C027162140-
N-acetylserineN-AcetylserineME72996465249-2000-
N-formylanthranilic acidFormylanthranilic acidME729965101399C05653900-
orotateOrotic acidME729966967C002951638.1-
orotidineOrotidineME72996792751-2250-
pentose acid*Valeric acidME729968--2180-
perfluorooctanesulfonate (PFOS)Perfluorooctanesulfonic acidME72996974483C18142662-
pimelate (C7-DC)Pimelic acidME729970385C026562745-
pyruvatePyruvic acidME7299711060C000221083-
quinateQuinic acidME7299726508C002962432.9-
quinolinateQuinolinic acidME7299731066C037223000-
ribitolRibitolME7299746912C004741789.6-
ribonateRibonic acidME7299755460677C016852425-
suberate (C8-DC)Suberic acidME72997610457C082782577.6-
succinateSuccinic acidME7299771110C000423149-
succinoyltaurine-ME729978--2572-
threonateThreonic acidME729979151152C016202384-
xanthineXanthineME7299801188C003852023-
xyloseXyloseME729981135191C001811727-


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