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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-methylguanidineMethylguanidineME73075010111C022942149-
1-methylhistidine1-MethylhistidineME73075192105C011522755-
1-methylimidazoleacetateMethylimidazoleacetic acidME73075275810C058282064-
1-methylnicotinamide1-Methyl nicotinamideME73075310129985C029181940-
1-methylurate1-Methyluric acidME73075469726C163591461-
2-aminobutyrate2-Aminobutyric acidME730755439691C022612059-
2-aminoheptanoate2-Aminoheptanoic acidME730756227939-3160-
2-hydroxyglutarate2-Hydroxyglutaric acidME73075743C02630958-
2-methylbutyrylcarnitine (C5)CAR 4:0;2MeME7307586426901-3035-
2-methylmalonylcarnitine (C4-DC)CAR DC3:0;2MeME73075953481628-2440-
2'-O-methylcytidine2'-O-MethylcytidineME730760150971-2411-
2-oxoarginine*2-OxoarginineME730761558C037711760-
2-piperidinone2-PiperidinoneME73076212665-1675-
2-pyrrolidinone2-PyrrolidinoneME73076312025-1262-
3-aminoisobutyrate3-Aminoisobutanoic acidME73076564956C051452190-
3-(cystein-S-yl)acetaminophen*3-(Cystein-S-yl)acetaminophenME7307645233914-2420-
3-hydroxybutyrylcarnitine (1)CAR 4:0;3OHME73076653481617-2400-
3-hydroxybutyrylcarnitine (2)CAR 4:0;3OHME730767--2340-
3-hydroxyquinine3-HydroxyquinineME730768441264C073443271-
3-methoxytyrosine3-MethoxytyrosineME7307691670-2555-
3-methylglutarylcarnitine (2)CAR DC5:0;3MeME730770128145-2675-
3-ureidopropionateUreidopropionic acidME730771111C02642875-
4-acetamidobutanoate4-Acetamidobutanoic acidME73077218189C029461350-
4-guanidinobutanoate4-Guanidinobutanoic acidME730773500C010352320-
4-hydroxyphenylacetatoylcarnitine-ME730774--2730-
4-imidazoleacetateImidazoleacetic acidME73077596215C028352055-
5,6-dihydrothymineDihydrothymineME73077793556C009061280-
5-(galactosylhydroxy)-L-lysine5-(Galactosylhydroxy)-lysineME730776--2755-
5-methylthioadenosine (MTA)5'-MethylthioadenosineME730778439176C001702752-
7-methylguanine7-MethylguanineME73077911361C022422175-
7-methylurate_27-Methyluric acidME73078069160C163551321-
7-methylxanthine7-MethylxanthineME73078168374C163531350-
acetylcarnitine (C2)CAR 2:0ME7307821C025712282-
acisogaAcisogaME730783129397-1813-
adenineAdenineME730784190C001472221-
adenosine 5'-monophosphate (AMP)AMPME7307896083C000201013-
adipoylcarnitine (C6-DC)CAR DC5:0ME73078571296139-2558-
alanineAlanineME7307865950C000411700-
alliinAlliinME73078787310C082651470-
alpha-hydroxymetoprololalpha-HydroxymetoprololME730788114962-2900-
anthranilate2-Aminobenzoic acidME730790227C001082606-
argininate*Argininic acidME730791160437-2150-
arginineArginineME730792232C000622825-
asparagineAsparagineME7307936267C001521225-
aspartateAspartic acidME7307945960C000491165-
atenololAtenololME7307952249D002352668-
benzoylcarnitine*BenzoylcarnitineME730796--3041-
benzoylecgonineBenzoyl ecgonineME730797442997C108473061-
beta-alaninebeta-AlanineME730798239C000991905-
betaineBetaineME730799247C007191064-
betonicineBetonicineME730800164642C082691012-
butyrylcarnitine (C4)CAR 4:0ME730801439829C028622860-
caffeineCaffeineME7308022519C074812106-
carbamazepine 10,11-epoxide*-ME7308032555C074963020-
carnitineCarnitineME73080410917C003181978-
cephalexin-ME730805-D00263,C068953063-
cholineCholineME730806305C001141961-
choline phosphateCholine phosphateME7309141014C00588700-
cis-urocanateUrocanic acidME7308071549103-2406-
citrullineCitrullineME7308089750C003271520-
cotinineCotinineME730809854019-2213-
cotinine N-oxideCotinine N-oxideME7308109815514-1377-
creatineCreatineME730811586C003001947-
creatinineCreatinineME730812588C007912055-
cys-gly, oxidizedCYS-GLY, oxidizedME730813333293-2947-
cystathionineCystathionineME730814439258C022912270-
cysteineCysteineME7308155862C000971488-
cysteine-glutathione disulfideS-Glutathionyl-cysteineME7308184247235-2465-
cysteine s-sulfateCysteine-S-sulfateME730816115015C05824565-
cysteine sulfinic acid3-Sulfino-alanineME730817109C00606597-
cysteinylglycineCys-GlyME730819439498C014192132-
cystineCystineME73082067678C004912000-
deoxycarnitine3-DehydroxycarnitineME730821134C011812052-
diglycerolDiglycerolME73082242953-818-
dimethylarginine (SDMA + ADMA)DimethylarginineME730824123831C036262850-
dimethylglycineDimethylglycineME730825673C010261104-
dimethyl sulfoneDimethyl sulfoneME7308236213C11142832-
ectoineEctoineME730826126041C062311980-
ergothioneineErgothioneineME7308273032311C05570850-
gamma-glutamyl-2-aminobutyrategamma-Glutamyl-2-aminobutanoateME730828--2380-
gamma-glutamylalaninegamma-GlutamylalanineME730829440103-1986-
gamma-glutamyl-alpha-lysinegamma-GlutamyllysineME73083065254-2784-
gamma-glutamyl-epsilon-lysineEpsilon-(gamma-Glutamyl)-lysineME7308317015685-2717-
gamma-glutamylglutamategamma-Glutamylglutamic acidME73083292865C052821775-
gamma-glutamylglutaminegamma-GlutamylglutamineME730833150914C052831430-
gamma-glutamylglycinegamma-GlutamylglycineME730834165527-1535-
gamma-glutamylhistidinegamma-GlutamylhistidineME7308357017195-2740-
gamma-glutamylisoleucine*gamma-GlutamylisoleucineME73083614253342-2940-
gamma-glutamylleucinegamma-GlutamylleucineME730837151023-2991-
gamma-glutamylmethioninegamma-GlutamylmethionineME7308387009567-2640-
gamma-glutamylphenylalaninegamma-GlutamylphenylalanineME730839111299-2992-
gamma-glutamylserinegamma-Glu-SerME730840--1351-
gamma-glutamylthreoninegamma-GlutamylthreonineME73084176078708-1750-
gamma-glutamyltryptophangamma-GlutamyltryptophanME7308423989307-2975-
gamma-glutamyltyrosinegamma-GlutamyltyrosineME73084394340-2518-
gamma-glutamylvalinegamma-GlutamylvalineME7308447015683-2700-
glutamateGlutamic acidME730845611C000251500-
glutamineGlutamineME7308465961C000641291-
glutarylcarnitine (C5-DC)CAR DC5:0ME73084771464488-2393-
glycerol 3-phosphatesn-Glycero-3-phosphateME730848754C00093580-
glycerophosphoethanolaminesn-Glycero-3-phosphoethanolamineME730849123874C01233659-
glycerophosphoinositol*sn-Glycero-3-phosphoinositolME730850167572-516-
glycerophosphorylcholine (GPC)sn-Glycero-3-phosphocholineME73085171920C00670672-
glycineGlycineME730852750C000371375-
glycylvalineGly-ValME73085397417-2734-
hexanoylcarnitine (C6)CAR 6:0ME7308546426853-3308-
homoarginineHomoarginineME7308559085C019242882-
homostachydrine*(S)-HomostachydrineME730856441447C082831750-
hydroxybupropionHydroxybupropionME730857446-3479-
hydroxycotininetrans-3-HydroxycotinineME73085810219774-2030-
hypotaurineHypotaurineME730860107812C00519724-
imidazole lactateImidazolelactic acidME730861440129C055682040-
imidazole propionateImidazole propanoateME73086270630-2263-
indolin-2-oneIndolin-2-oneME730863321710C123122575-
isobutyrylcarnitine (C4)CAR 3:0;2MeME730864168379-2810-
isoleucineIsoleucineME7308656306C004072800-
isovalerylcarnitine (C5)CAR 4:0;3MeME7308666426851-3085-
kynurenineKynurenineME730867161166C003282739-
lanthionineLanthionineME73086898504-1730-
leucineLeucineME7308696106C001232864-
leucylalanineLeu-AlaME730870259321-2801-
leucylglutamine*Leu-GlnME7308714305457-2620-
leucylglycineLeu-GlyME73087279070-2778-
linamarinLinamarinME73087311128C015941440-
lysineLysineME7308745962C000472850-
meprobamateMeprobamateME7308754064D003762994-
methionineMethionineME7308766137C000732526-
methionine sulfoneMethionine sulfoneME73087769961-1250-
methionine sulfoxideMethionine sulfoxideME730878158980C029891272-
methyl indole-3-acetateIndole-3-methyl acetateME73087974706-3380-
methylsuccinoylcarnitine (1)-ME730880--2589-
metoclopramideMetoclopramideME7308814168C07868,D007263091-
metoprololMetoprololME7308824171D023583312-
metoprolol acid metabolite*-ME73088362936-2950-
metronidazoleMetronidazoleME7308844173D004092046-
N1-methyladenosine1-MethyladenosineME73074927476C024942120-
N1-methylinosine1-MethylinosineME73088565095-1430-
(N(1) + N(8))-acetylspermidineAsparagineME730748--3080-
N2,N2-dimethylguanosineN2,N2-DimethylguanosineME73088692919-2210-
N4-acetylcytidineN4-AcetylcytidineME730887107461-1580-
N6-carboxymethyllysineN(6)-Carboxymethyl-lysineME730889123800-2500-
N6-methyladenosineN6-MethyladenosineME7308901869-2264-
N6,N6,N6-trimethyllysineN-6-TrimethyllysineME730888440120C037932825-
N-acetyl-1-methylhistidine*N-Acetyl-3-methylhistidineME730891193270-2100-
N-acetyl-3-methylhistidine*N-Acetyl-3-methylhistidineME730892193270-2056-
N-acetylarginineN-AcetylarginineME73089367427C025622245-
N-acetylasparagineN-AcetylasparagineME73089499715-785-
N-acetyl-aspartyl-glutamate (NAAG)N-Acetyl-Asp-GluME7308955255C122701035-
N-acetyl-cadaverineN-AcetylcadaverineME730896189087-2385-
N-acetylglucosamine/N-acetylgalactosamineN-AcetylhexosamineME73089724139-715-
N-acetylglycineN-AcetylglycineME73089810972-826-
N-acetylhistamineN-AcetylhistamineME73089969602C051352287-
N-acetylmethionine sulfoxideN-Acetylmethionine sulfoxideME730900193368-880-
N-acetylneuraminateN-Acetylneuraminic acidME730901439197C00270660-
N-acetylputrescineN-AcetylputrescineME730902122356C027142230-
nicotinamideNiacinamideME730903936C001531942-
N-methylpipecolateN-methyl pipecolic acidME73090411286529-1932-
N-methylprolineN-Methyl-prolineME730905557-1335-
norbenzoylecgonine*-ME73090674765378-3176-
N-trimethyl 5-aminovalerate-ME730907--2186-
O-desmethyltramadol glucuronide-ME730908--2741-
ornithineOrnithineME7309096262C000772800-
phenylacetylcarnitine-ME730910101724840-3092-
phenylalaninePhenylalanineME7309116140C000792878-
phenylpropanolaminePhenylpropanolamineME73091226934C079113034-
phosphatePhosphoric acidME7309131061C00009576-
picolinatePicolinic acidME7309151018C10164910-
pimeloylcarnitine/3-methyladipoylcarnitine (C7-DC)CAR DC7:0ME730916--2773-
pipecolatePipecolic acidME730917849C004082200-
pivaloylcarnitine (C5)CAR 3:0;Me2ME730918126894-3005-
pro-hydroxy-proPro-hydroxyProME73092111673055-2128-
prolineProlineME730919145742C001481603-
prolylglycinePro-GlyME7309206426709-2136-
propionylcarnitine (C3)CAR 3:0ME730922107738C030172590-
pseudoephedrinePseudoephedrineME7309237028C027653041-
pyroglutamine*PyroglutamineME730924134508-1900-
quinineQuinineME7309252728270-3378-
quinolinateQuinolinic acidME7309261066C03722845-
ranitidineRanitidineME7309273001055D004222910-
S-1-pyrroline-5-carboxylate1-Pyrroline-5-carboxylic acidME7309281196C043221528-
S-allylcysteineS-AllylcysteineME73092998280-2690-
sarcosineSarcosineME7309301088C002131280-
serineSerineME7309315951C000651239-
serotoninSerotoninME7309325202C007802550-
S-methylcysteine sulfoxide2-amino-3-methanesulfinylpropanoic acidME73093382142-900-
S-methylmethionineS-MethylmethionineME730934458C053192555-
spermidineSpermidineME7309351102C003153355-
stachydrineStachydrineME730936115244C101721440-
suberoylcarnitine (C8-DC)CAR DC8:0ME730937--2964-
succinylcarnitine (C4-DC)CAR DC4:0ME73093871464481-2291-
sulfamethoxazoleSulfamethoxazoleME7309395329D00285,C07315,D004472405-
taurineTaurineME7309401123C00245660-
theanineN(5)-Ethyl-glutamineME730941439378C010472180-
theobromineTheobromineME7309425429C074801600-
thioprolineThioprolineME73094393176-1250-
threonineThreonineME7309446288C001881514-
ticlopidineTiclopidineME7309455472C071403317-
tiglylcarnitine (C5:1-DC)CAR DC5:1ME73094622833596-2962-
tramadolTramadolME73094733741C071533288-
trans-4-hydroxyprolinetrans-4-HydroxyprolineME7308595810C011571064-
trazadoneTrazodoneME7309485533C07156,D086263498-
triamtereneTriamtereneME7309495546D003863164-
trigonelline (N'-methylnicotinate)TrigonellineME7309505570C010041388-
trimethylamine N-oxideTrimethylamine N-oxideME7309511145C011042100-
tryptophanTryptophanME7309526305C000782986-
tryptophan betaineLenticinME730953442106C092132673-
tyrosineTyrosineME7309546057C000822430-
ureaUreaME7309551176C00086700-
valineValineME7309566287C001832479-
valylglutamineVal-GlnME7309575253209-2295-
valylleucineVal-LeuME730958352039-3138-


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-18:2ME730959--1566-
1-(1-enyl-palmitoyl)-2-arachidonoyl-GPC (P-16:0/20...PC P-16:0/20:4 or PC O-16:1/20:4ME730960--2154-
1-(1-enyl-palmitoyl)-2-arachidonoyl-GPE (P-16:0/20...PE P-16:0/20:4 or PE O-16:1/20:4ME730961--2270-
1-(1-enyl-palmitoyl)-2-linoleoyl-GPC (P-16:0/18:2)...PC P-16:0/18:2 or PC O-16:1/18:2ME730962--2226-
1-(1-enyl-palmitoyl)-2-linoleoyl-GPE (P-16:0/18:2)...PE P-16:0/18:2 or PE O-16:1/18:2ME730963--2351-
1-(1-enyl-palmitoyl)-2-oleoyl-GPC (P-16:0/18:1)*PC P-16:0/18:1 or PC O-16:1/18:1ME730964--2443-
1-(1-enyl-palmitoyl)-2-oleoyl-GPE (P-16:0/18:1)*PE P-16:0/18:1 or PE O-16:1/18:1ME730965--2600-
1-(1-enyl-palmitoyl)-2-palmitoleoyl-GPC (P-16:0/16...PC P-16:0/16:1 or PC O-16:1/16:1ME730966--2218-
1-(1-enyl-palmitoyl)-2-palmitoyl-GPC (P-16:0/16:0)...PC P-16:0/16:0 or PC O-16:1/16:0ME73096711146967-2454-
1-(1-enyl-palmitoyl)-GPC (P-16:0)*LPC P-16:0 or LPC O-16:1ME73096810917802-1547-
1-(1-enyl-palmitoyl)-GPE (P-16:0)*LPE P-16:0 or LPE O-16:1ME730969--1558-
1-(1-enyl-stearoyl)-2-arachidonoyl-GPE (P-18:0/20:...PE P-18:0/20:4 or PE O-18:1/20:4ME7309709547058-2511-
1-(1-enyl-stearoyl)-2-linoleoyl-GPE (P-18:0/18:2)*PE P-18:0/18:2 or PE O-18:1/18:2ME730971--2633-
1-(1-enyl-stearoyl)-2-oleoyl-GPE (P-18:0/18:1)PE P-18:0/18:1 or PE O-18:1/18:1ME730972--2950-
1-(1-enyl-stearoyl)-GPE (P-18:0)*LPE P-18:0 or LPE O-18:1ME730973--1649-
1,2-dilinoleoyl-GPC (18:2/18:2)PC 18:2/18:2ME7309745288075-2006-
1,2-dipalmitoyl-GPC (16:0/16:0)PC 16:0/16:0ME730975452110D035852365-
1,2-dipalmitoyl-GPE (16:0/16:0)*PE 16:0/16:0ME730976445468-2498-
1-arachidonoyl-GPC (20:4n6)*LPC 20:4/0:0ME730977-C052081460-
1-arachidonoyl-GPE (20:4n6)*LPE 20:4/0:0ME73097842607465-1470-
1-lignoceroyl-GPC (24:0)LPC 24:0/0:0ME730979--1907-
1-linolenoyl-GPC (18:3)*LPC 18:3ME730980--1422-
1-linoleoyl-2-arachidonoyl-GPC (18:2/20:4n6)*PC 18:2/20:4ME730981--1969-
1-linoleoyl-2-linolenoyl-GPC (18:2/18:3)*PC 18:2/18:3ME730982--1939-
1-linoleoyl-GPC (18:2)LPC 18:2/0:0ME73098311988421C041001465-
1-linoleoyl-GPE (18:2)*LPE 18:2/0:0ME73098452925130-1482-
1-oleoyl-GPC (18:1)LPC 18:1/0:0ME73098516081932-1540-
1-oleoyl-GPE (18:1)LPE 18:1/0:0ME7309869547071-1554-
1-palmitoleoyl-2-linolenoyl-GPC (16:1/18:3)*PC 16:1_18:3ME730987--1850-
1-palmitoleoyl-GPC (16:1)*LPC 16:1/0:0ME73098824779461-1450-
1-palmitoyl-2-arachidonoyl-GPC (16:0/20:4n6)PC 16:0/20:4ME73098910747814-2091-
1-palmitoyl-2-arachidonoyl-GPE (16:0/20:4)*PE 16:0/20:4ME7309909546800-2198-
1-palmitoyl-2-linoleoyl-GPC (16:0/18:2)PC 16:0/18:2ME7309915287971-2160-
1-palmitoyl-2-linoleoyl-GPE (16:0/18:2)PE 16:0/18:2ME7309929546747-2275-
1-palmitoyl-2-oleoyl-GPC (16:0/18:1)PC 16:0/18:1ME7309936436017-2358-
1-palmitoyl-2-oleoyl-GPE (16:0/18:1)PE 16:0/18:1ME7309945283496-2509-
1-palmitoyl-2-palmitoleoyl-GPC (16:0/16:1)*PC 16:0/16:1ME730995--2160-
1-palmitoyl-2-stearoyl-GPC (16:0/18:0)PC 16:0/18:0ME730996--2653-
1-palmitoyl-GPC (16:0)LPC 16:0/0:0ME73099786554-1525-
1-palmitoyl-GPE (16:0)LPE 16:0/0:0ME7309989547069-1544-
1-stearoyl-2-arachidonoyl-GPC (18:0/20:4)PC 18:0/20:4ME73099916219824-2300-
1-stearoyl-2-arachidonoyl-GPE (18:0/20:4)PE 18:0/20:4ME7310005289133-2424-
1-stearoyl-2-linoleoyl-GPC (18:0/18:2)*PC 18:0/18:2ME731001--2380-
1-stearoyl-2-linoleoyl-GPE (18:0/18:2)*PE 18:0/18:2ME7310029546749-2522-
1-stearoyl-2-oleoyl-GPC (18:0/18:1)PC 18:0/18:1ME731003--2644-
1-stearoyl-2-oleoyl-GPE (18:0/18:1)PE 18:0/18:1ME731004--2858-
1-stearoyl-GPC (18:0)LPC 18:0/0:0ME731005497299-1606-
1-stearoyl-GPE (18:0)LPE 18:0/0:0ME7310069547068-1626-
2-aminooctanoate2-Aminocaprylic acidME73100769522-750-
alpha-tocopherolalpha-TocopherolME73100814985C024772522-
arachidonoylcarnitine (C20:4)CAR 20:4ME731009--1353-
arachidonoylcholineArachidonoylcholineME731010--1390-
arachidoylcarnitine (C20)*CAR 20:0ME731011--1512-
azithromycinAzithromycinME7310122269C06838918-
behenoylcarnitine (C22)*CAR 22:0ME731015--1561-
behenoyl dihydrosphingomyelin (d18:0/22:0)*SM 18:0;O2/22:0ME731013--3150-
behenoyl sphingomyelin (d18:1/22:0)*SM 18:1;O2/22:0ME731014--3083-
beta-cryptoxanthinCryptoxanthinME7310166384256-2560-
bilirubin (E,E)*BilirubinME7310185315454-1045-
bilirubin (E,Z or Z,E)*BilirubinME7310195799469-1265-
bilirubin (Z,Z)BilirubinME7310175280352C004861840-
biliverdinBiliverdinME7310205353439C005001016-
carbamazepineCarbamazepineME7310212554D00252880-
carotene diol (1)Carotene diolME731022--1720-
carotene diol (2)Carotene diolME731023--1904-
carotene diol (3)Carotene diolME731024--1948-
cerotoylcarnitine (C26)*CAR 26:0ME731025--1649-
cetirizineCetirizineME7310262678C077781052-
cholesterolCholesterolME73102711025495C001872707-
cis-4-decenoylcarnitine (C10:1)CAR 10:1ME731028--1057-
decanoylcarnitine (C10)CAR 10:0ME73102910245190-1130-
dexlansoprazoleDexlansoprazoleME7310309578005D08903827-
dihomo-linolenoylcarnitine (20:3n3 or 6)*CAR 20:3ME731031--1392-
dihomo-linolenoyl-choline-ME731032--1424-
dihomo-linoleoylcarnitine (C20:2)*CAR 20:2ME731033--1436-
diltiazemDiltiazemME73103439186C06958888-
diphenhydramineDiphenhydramineME7310353100C06960911-
docosahexaenoylcholine-ME731036--1378-
D-urobilinD-UrobilinME7310376276321C05795935-
eicosenoylcarnitine (C20:1)*CAR 20:1ME731038--1484-
enalaprilEnalaprilME7310393222-900-
fexofenadineFexofenadineME7310403348C06999944-
fluoxetineFluoxetineME7310413386D003261025-
gamma-tocopherol/beta-tocopherolbeta-tocopherolME731042--2384-
glycosyl ceramide (d18:1/20:0, d16:1/22:0)*HexCer 38:1;O2ME731043--3414-
glycosyl ceramide (d18:2/24:1, d18:1/24:2)*HexCer 42:3;O2ME731044--3380-
glycosyl-N-(2-hydroxynervonoyl)-sphingosine (d18:1...-ME731045--3839-
glycosyl-N-palmitoyl-sphingosine (d18:1/16:0)HexCer 18:1;O2/16:0ME731046--2623-
glycosyl-N-stearoyl-sphingosine (d18:1/18:0)HexCer 18:1;O2/18:0ME731047--3053-
hemeHemeME73104826945C000321124-
lactosyl-N-nervonoyl-sphingosine (d18:1/24:1)*LacCer 18:1;O2/24:1ME731049--3778-
lactosyl-N-palmitoyl-sphingosine (d18:1/16:0)LacCer 18:1;O2/16:0ME731050--2527-
laurylcarnitine (C12)CAR 12:0ME73105110427569-1235-
lignoceroylcarnitine (C24)*CAR 24:0ME731053--1603-
lignoceroyl sphingomyelin (d18:1/24:0)SM 18:1;O2/24:0ME731052--3437-
linolenoylcarnitine (C18:3)*CAR 18:3ME731054--1310-
linoleoylcarnitine (C18:2)*CAR 18:2ME7310556450015-1430-
linoleoylcholine*alpha-LinoleoylcholineME731056--1388-
linoleoyl-linoleoyl-glycerol (18:2/18:2) [1]*DG 18:2_18:2ME731057--2689-
L-urobilinL-UrobilinME7310585280818C05793901-
margaroylcarnitine*CAR 17:0ME731059--1424-
meclizine-ME7310604034C07116,D081631183-
myristoleoylcarnitine (C14:1)*CAR 14:1ME73106190659872-1316-
myristoylcarnitine (C14)CAR 14:0ME7310636426854-1350-
myristoyl dihydrosphingomyelin (d18:0/14:0)*SM 18:0;O2/14:0ME731062--2060-
nervonoylcarnitine (C24:1)*CAR 24:1ME731064--1602-
norfluoxetine-ME7310654541-1008-
N-palmitoyl-sphinganine (d18:0/16:0)Cer 18:0;O2/16:0ME7310665283572-3090-
N-palmitoyl-sphingosine (d18:1/16:0)Cer 18:1;O2/16:0ME7310675283564-2893-
N-stearoyl-sphingosine (d18:1/18:0)*Cer 18:1;O2/18:0ME7310685283565-3392-
octanoylcarnitine (C8)CAR 8:0ME731069123701C02838950-
oleoylcarnitine (C18:1)CAR 18:1ME7310706441392-1423-
oleoylcholineOleoylcholineME731071--1449-
oleoyl-linoleoyl-glycerol (18:1/18:2) [1]DG 18:1_18:2ME731072--3115-
oleoyl-linoleoyl-glycerol (18:1/18:2) [2]DG 18:1_18:2ME731073--3223-
palmitoleoylcarnitine (C16:1)*CAR 16:1ME73107471464547-1357-
palmitoloelycholine-ME731075--1385-
palmitoylcarnitine (C16)CAR 16:0ME731078461C029901425-
palmitoylcholinePalmitoylcholineME731079151731-1482-
palmitoyl dihydrosphingomyelin (d18:0/16:0)*SM 18:0;O2/16:0ME7310769939965-2290-
palmitoyl sphingomyelin (d18:1/16:0)SM 18:1;O2/16:0ME7310779939941-2168-
piperinePiperineME731080638024C038821168-
retinalRetinalME731081638015C003761666-
retinol (Vitamin A)RetinolME731082445354C004731636-
sphinganineSphinganineME7310833126C008361413-
sphinganine-1-phosphateSphinganine 1-phosphateME731084520-1431-
sphingomyelin (d17:1/16:0, d18:1/15:0, d16:1/17:0)...SM 33:1;O2ME731085--2082-
sphingomyelin (d17:2/16:0, d18:2/15:0)*SM 33:2;O2ME731086--1837-
sphingomyelin (d18:0/18:0, d19:0/17:0)*SM 36:0;O2ME731087--2362-
sphingomyelin (d18:0/20:0, d16:0/22:0)*SM 38:0;O2ME731088--2600-
sphingomyelin (d18:1/14:0, d16:1/16:0)*SM 32:1;O2ME73108911433862-1998-
sphingomyelin (d18:1/17:0, d17:1/18:0, d19:1/16:0)SM 35:1;O2ME731090--2312-
sphingomyelin (d18:1/18:1, d18:2/18:0)SM 36:2;O2ME7310916443882-2167-
sphingomyelin (d18:1/19:0, d19:1/18:0)*SM 37:1;O2ME731092--2330-
sphingomyelin (d18:1/20:0, d16:1/22:0)*SM 38:1;O2ME731093--2685-
sphingomyelin (d18:1/20:1, d18:2/20:0)*SM 38:2;O2ME731094--2383-
sphingomyelin (d18:1/20:2, d18:2/20:1, d16:1/22:2)...-ME731095--2039-
sphingomyelin (d18:1/21:0, d17:1/22:0, d16:1/23:0)...SM 39:1;O2ME731096--2793-
sphingomyelin (d18:1/22:1, d18:2/22:0, d16:1/24:1)...SM 40:2;O2ME731097--2666-
sphingomyelin (d18:1/22:2, d18:2/22:1, d16:1/24:2)...SM 40:3;O2ME731098--2209-
sphingomyelin (d18:1/24:1, d18:2/24:0)*SM 42:2;O2ME731099--3033-
sphingomyelin (d18:1/25:0, d19:0/24:1, d20:1/23:0,...SM 43:1;O2ME731100--3220-
sphingomyelin (d18:2/14:0, d18:1/14:1)*SM 32:2;O2ME731101--1860-
sphingomyelin (d18:2/16:0, d18:1/16:1)*SM 34:2;O2ME731102--2002-
sphingomyelin (d18:2/18:1)*SM 18:2;O2/18:1ME731103--1904-
sphingomyelin (d18:2/21:0, d16:2/23:0)*SM 39:2;O2ME731104--2330-
sphingomyelin (d18:2/23:0, d18:1/23:1, d17:1/24:1)...SM 41:2;O2ME731105--2845-
sphingomyelin (d18:2/23:1)*SM 18:2;O2/23:1ME731106--2315-
sphingomyelin (d18:2/24:1, d18:1/24:2)*SM 42:3;O2ME731107--2635-
sphingomyelin (d18:2/24:2)*SM 18:2;O2/24:2ME731108--2215-
sphingosineSphingosineME7311095353955C003191393-
sphingosine 1-phosphateSphingosine 1-phosphateME7311105283560C061241375-
stearoylcarnitine (C18)CAR 18:0ME7311126426855-1485-
stearoylcholine*StearoylcholineME731113--1520-
stearoyl sphingomyelin (d18:1/18:0)SM 18:1;O2/18:0ME7311116453725C005502400-
tricosanoyl sphingomyelin (d18:1/23:0)*SM 18:1;O2/23:0ME731114--3200-
verapamilVerapamilME7311152520D02356945-
ximenoylcarnitine (C26:1)*CAR 26:1ME731116--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 acidME7311225312435-5555-
10-nonadecenoate (19:1n9)Nonadeca-10Z-enoic acidME7311235312513-5780-
10-undecenoate (11:1n1)10-Hendecenoic acidME73112414891C139105085.8-
11-ketoetiocholanolone glucuronide-ME731125--4280-
12,13-DiHOME12,13-DiHOMEME73112610236635C148295137-
1,2,3-benzenetriol sulfate (2)-ME731117--1709-
12-HETE12-HETEME7311275312983-5326-
12-HHTrE12S-HHTrEME7311285283141C203885175-
1,3,7-trimethylurate1,3,7-Trimethyluric acidME73111879437C163611985-
1,3-dimethylurate1,3-Dimethyluric acidME73111970346-1671.4-
13-HODE + 9-HODEHODEME73112943013-5275-
1,5-anhydroglucitol (1,5-AG)1,5-AnhydrosorbitolME73112064960C07326802-
15-methylpalmitate15-Methylpalmitic acidME73139117903417-5695-
16a-hydroxy DHEA 3-sulfate3beta,16alpha-Dihydroxyandrostenone sulfateME731130--4240-
16-hydroxypalmitateJuniperic acidME73113110466C182185236.2-
17alpha-hydroxypregnanolone glucuronide-ME731132--5071.9-
17alpha-hydroxypregnenolone 3-sulfate-ME731133152971-4800-
1,7-dimethylurate1,7-Dimethyluric acidME73112191611C163561578.6-
17-methylstearateXi-17-Methyloctadecanoic acidME7311343083779-5993-
1-arachidonoyl-GPA (20:4)LPA 20:4/0:0ME731135--5499-
1-arachidonoyl-GPI (20:4)*LPI 20:4/0:0ME731136--5482-
1-arachidonylglycerol (20:4)MG 20:4ME7311375282281C138576250-
1-dihomo-linolenylglycerol (20:3)MG 20:3/0:0/0:0ME731138--6400-
1-dihomo-linoleoylglycerol (20:2)MG 20:2ME731139--6800-
1-docosahexaenoylglycerol (22:6)MG 22:6ME731140--6150-
1-linolenoylglycerol (18:3)MG 18:3ME73114153480978-6214-
1-linoleoylglycerol (18:2)MG 18:2ME7311425283469-6477-
1-linoleoyl-GPA (18:2)*LPA 18:2/0:0ME731143--5483-
1-linoleoyl-GPG (18:2)*LPG 18:2/0:0ME731144--5516-
1-linoleoyl-GPI (18:2)*LPI 18:2/0:0ME731145--5494-
1-margaroylglycerol (17:0)MG 17:0ME731146107036-6571-
1-methylxanthine1-MethylxanthineME73114780220C163581568.8-
1-myristoylglycerol (14:0)MG 16:3ME73114879050C018856353.3-
1-oleoylglycerol (18:1)MG 18:1/0:0/0:0ME7311495283468-6650-
1-oleoyl-GPA (18:1)LPA 18:1/0:0ME7311505497152-5615-
1-oleoyl-GPI (18:1)*LPI 18:1/0:0ME731151--5599-
1-palmitoleoylglycerol (16:1)*MG 16:1ME731152--6094-
1-palmitoleoyl-GPA (16:1)*LPA 16:1/0:0ME731153--5530-
1-palmitoylglycerol (16:0)MG 16:0/0:0/0:0ME73115414900-6550-
1-palmitoyl-GPA (16:0)LPA 16:0/0:0ME7311556419701C040365600-
1-palmitoyl-GPG (16:0)*LPG 16:0/0:0ME7311563300276-5570-
1-palmitoyl-GPI (16:0)LPI 16:0/0:0ME731157--5564-
1-pentadecanoylglycerol (15:0)MG 15:0ME731158190750-6200-
1-stearoyl-GPA (18:0)LPA 18:0/0:0ME73115989567-5829-
1-stearoyl-GPG (18:0)LPG 18:0/0:0ME731160--5816-
1-stearoyl-GPI (18:0)LPI 18:0/0:0ME731161--5794-
21-hydroxypregnenolone disulfate21-HydroxypregnenoloneME731163134595-3935-
2,3-dihydroxy-2-methylbutyrate2,3-Dihydroxy-2-methylbutanoic acidME731162301941-787-
2-aminoadipatealpha-Aminoadipic acidME731164469C00956639.2-
2-aminophenol sulfate2-Aminophenyl sulfateME731165181670-1677-
2-arachidonoylglycerol (20:4)MG 20:4ME7311665282280C138566170-
2'-deoxyuridineDeoxyuridineME73116713712C005261586-
2-docosahexaenoylglycerol (22:6)*MG 22:6ME731168--6050-
2-ethylphenylsulfate-ME731169--3416-
2-hydroxy-3-methylvalerate2-Hydroxy-3-methyl-pentanoic acidME731170164623-1800-
2-hydroxyacetaminophen sulfate*2-Hydroxyacetaminophen sulfateME73117186290013-1674-
2-hydroxydecanoate2-Hydroxycapric acidME73117221488-4840-
2-hydroxyhippurate (salicylurate)Salicyluric acidME73117310253C075882184-
2-hydroxyoctanoate2-Hydroxyoctanoic acidME73117494180-3736.8-
2-hydroxypalmitate2-Hydroxypalmitic acidME73117592836-5511.2-
2-hydroxystearate2-Hydroxystearic acidME73117669417C030455695-
2-linoleoylglycerol (18:2)MG 18:2ME7311775365676-6250-
2-methoxyacetaminophen glucuronide*2-Methoxyacetaminophen glucuronideME73117814367271-1633-
2-methoxyacetaminophen sulfate*2-Methoxyacetaminophen sulfateME73117986290014-1949-
2-methylcitrate/homocitrateHomocitric acidME731180--575-
2-myristoylglycerol (14:0)MG 0:0/14:0/0:0ME731181137938-6230-
2-oleoylglycerol (18:1)MG 0:0/18:1(9Z)/0:0ME7311825319879-6500-
2'-O-methyluridine2'-O-MethyluridineME731183102212-1831-
2-palmitoleoylglycerol (16:1)*MG 16:1ME731184--6016-
2-palmitoylglycerol (16:0)MG 0:0/16:0/0:0ME731185123409-6400-
2-palmitoyl-GPC (16:0)*LPC 0:0/16:0ME73118615061532-6215-
2-stearoyl-GPE (18:0)*LPE 0:0/18:0ME731187--6350-
3-(3-hydroxyphenyl)propionate3-(3-Hydroxyphenyl)propanoic acidME73118891C114571980-
3-(3-hydroxyphenyl)propionate sulfate3-(3-Sulfooxyphenyl)propanoic acidME731189187488-1294-
3-(4-hydroxyphenyl)lactateHydroxyphenyllactic acidME7311909378C036721379-
3,4-methyleneheptanoate-ME731192--3807-
3,7-dimethylurate3,7-Dimethyluric acidME73119383126C163601418.2-
3-acetylphenol sulfate3-Acetylphenol sulfateME731194--2477-
3beta,7alpha-dihydroxy-5-cholestenoate3beta,7alpha-Dihydroxy-5-cholestenoic acidME7311953081084C173355275-
3beta-hydroxy-5-cholestenoateCholestenoic acidME731196165511C173335398-
3b-hydroxy-5-cholenoic acid3beta-Hydroxy-5-cholenoic acidME73119792997-5205-
3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMP...3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acidME731198123979-2800-
3-hydroxycotinine glucuronidetrans-3-Hydroxycotinine glucuronideME731199183115-1745-
3-hydroxydecanoate3-Hydroxydecanoic acidME73120026612-4634.7-
3-hydroxyhexanoate3S-Hydroxyhexanoic acidME731201151492-1725-
3-hydroxyhippurate3-Hydroxyhippuric acidME731202450268-1687-
3-hydroxylaurate3-Hydroxydodecanoic acidME73120394216-5175-
3-hydroxyoctanoate3-Hydroxyoctanoic acidME73120426613-3446-
3-hydroxypyridine sulfate3-Hydroxypyridine sulfateME731205--1595.5-
3-hydroxysebacate3-Hydroxysebacic acidME7312063017884-1282-
3-indoxyl sulfateIndoxyl sulfateME73120710258-2222.2-
3-methoxycatechol sulfate (1)-ME731208--2163-
3-methoxytyramine sulfate3-Methoxytyramine sulfateME731209--1722-
3-methyl-2-oxobutyrateKetoisovaleric acidME73121249C001411465-
3-methyl-2-oxovalerate3-Methyl-2-oxovaleric acidME73121347C006712064.2-
3-methyl catechol sulfate (1)-ME731210--2790-
3-methyl catechol sulfate (2)-ME731211--2860-
3-methylhistidine3-MethylhistidineME73121464969C01152906.3-
3-methylxanthine3-MethylxanthineME73121570639C163571700-
3-(N-acetyl-L-cystein-S-yl) acetaminophen3-(N-Acetyl-L-cystein-S-yl) acetaminophenME73119183967-2094-
3-phenylpropionate (hydrocinnamate)Hydrocinnamic acidME731216107C056292860-
4-acetamidobenzoate4-Acetamidobenzoic acidME73121719266D038361403-
4-acetamidophenolAcetaminophenME7312181983C068042173.7-
4-acetamidophenylglucuronidep-AcetamidophenylglucuronideME73121983944-1400-
4-acetaminophen sulfateParacetamol sulfateME73122083939C068041792-
4-acetylphenol sulfate4-Acetylphenyl sulfateME7312214684006-2375-
4-allylphenol sulfate4-Allylphenol sulfateME731222--3805-
4-aminophenol sulfate (2)-ME731223--1168-
4-ethylphenylsulfate4-EthylphenolME731224-C136373580-
4-HDoHE4-HDoHEME731225--5394-
4-hydroxychlorothalonil4-HydroxychlorothalonilME73122634217-4427-
4-hydroxycoumarin4-HydroxycoumarinME73122754682930C204142470-
4-hydroxyhippurate4-Hydroxyhippuric acidME731228151012-1475-
4-hydroxyphenylacetate4-Hydroxyphenyl acetateME731229127C006421361-
4-hydroxyphenylacetylglutamine4-HydroxyphenylacetylglutamineME731230--1650-
4-hydroxyphenylpyruvate4-Hydroxyphenylpyruvic acidME731231979C011791690-
4-methyl-2-oxopentanoateKetoleucineME73123270C002332170-
4-methylcatechol sulfate-ME731233--2665-
4-vinylguaiacol sulfate4-Vinylguaiacol sulfateME731234--3354-
4-vinylphenol sulfate4-HydroxystyreneME7312356426766C056273320-
5alpha-androstan-3alpha,17alpha-diol monosulfate-ME731236--5208-
5alpha-androstan-3alpha,17beta-diol 17-glucuronide-ME731237--4930-
5alpha-androstan-3alpha,17beta-diol disulfate5alpha-Androstan-3alpha,17beta-diol disulfateME731238--4275-
5alpha-androstan-3alpha,17beta-diol monosulfate (1...-ME731239--4925-
5alpha-androstan-3alpha,17beta-diol monosulfate (2...-ME731240--5080-
5alpha-androstan-3beta,17alpha-diol disulfate5alpha-Androstan-3beta,17alpha-diol disulfateME731241--4215-
5alpha-androstan-3beta,17beta-diol disulfate-ME731242242332C125253880-
5alpha-androstan-3beta,17beta-diol monosulfate (2)-ME731243--4685-
5alpha-pregnan-3(alpha or beta),20beta-diol disulf...-ME7312445127902-4310-
5alpha-pregnan-3beta,20alpha-diol disulfate5alpha-Pregnan-3beta,20alpha-diol disulfateME731245--3962-
5alpha-pregnan-3beta,20alpha-diol monosulfate (2)-ME731246--5060-
5alpha-pregnan-3beta,20beta-diol monosulfate (1)-ME731247--5180-
5-bromotryptophan5-Bromo-tryptophanME73124896735-3525-
5-dodecenoate (12:1n7)5-Dodecenoic acidME7312495312378-5224-
5-HEPE5-HEPEME7312506439678-5316-
5-HETE5-HETEME7312515280733C048055382-
5-hydroxyhexanoate5-Hydroxycaproic acidME731252170748-1267-
5-hydroxyindoleacetate5-Hydroxyindoleacetic acidME7312541826C056351510.2-
5-hydroxyindole sulfate-ME731253--1928-
5-KETE5-Oxo-ETEME7312555283159C147325372-
5-methyluridine (ribothymidine)RibothymidineME731256445408-1778.1-
5-oxoprolinePyroglutamic acidME7312577405C01879738.5-
6-hydroxyindole sulfate6-Hydroxyindole sulfateME731258--2498-
6-oxopiperidine-2-carboxylate6-oxopiperidine-2-carboxylic acidME7312593014237-965-
7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca)7alpha-Hydroxy-3-oxo-4-cholestenoic acidME7312603081085C173375288.1-
7-hydroxyindole sulfate-ME731261--1765-
7-ketodeoxycholate7-Ketodeoxycholic acidME731262188292-4821-
7-methylurate_17-Methyluric acidME73126369160C163551138-
8-hydroxyoctanoate8-Hydroxyoctanoic acidME73126469820-2300.4-
9,10-DiHOME9,10-DiHOMEME7312659966640C148285180-
acesulfameAcesulfameME73126636573-1581-
aconitate [cis or trans]cis-Aconitic acidME731267--580-
adenosineAdenosineME73126860961C002122075.4-
adrenate (22:4n6)Adrenic acidME7312695497181C165275678-
allopurinolAllopurinolME7312702094-1530-
allopurinol ribosideAllopurinol ribosideME731271--1660-
alpha-CEHC sulfatealpha-CEHC sulfateME731272--3090-
alpha-hydroxycaproate2-Hydroxyhexanoic acidME73127399824-1920-
alpha-hydroxyisocaproate2-Hydroxyisocaproic acidME73127483697C032641840-
alpha-hydroxyisovalerate2-Hydroxy-3-methylbutyric acidME73127599823-1126-
androstenediol (3alpha, 17alpha) monosulfate (2)-ME731277--4712-
androstenediol (3alpha, 17alpha) monosulfate (3)-ME731278--5180-
androstenediol (3beta,17beta) disulfate (1)-ME73127987120982C042953740-
androstenediol (3beta,17beta) disulfate (2)-ME73128087120982C042954065-
androstenediol (3beta,17beta) monosulfate (1)-ME73128113847309-4535-
androstenediol (3beta,17beta) monosulfate (2)-ME731282--4500-
andro steroid monosulfate C19H28O6S (1)*-ME731276-C045553871-
androsterone sulfate5alpha-Androstane-3alpha-ol-17-one sulfateME731283159663-5022-
arachidate (20:0)Arachidic acidME73128410467C064256240-
arachidonate (20:4n6)Arachidonic acidME731285444899C002195535-
azelate (nonanedioate)Azelaic acidME7312862266C082611276-
benzoateBenzoic acidME731287243C001801750-
beta-citrylglutamateBeta-Citryl-glutamic acidME73128872715786C20775530-
beta-hydroxyisovalerate3-Hydroxyisovaleric acidME73128969362-1027-
caprate (10:0)Capric acidME7312902969C015715090.7-
caproate (6:0)Caproic acidME7312918892C015852713.7-
caprylate (8:0)Caprylic acidME731292379C064234362-
carbamazepine glucuronide*-ME731293--3884-
carboxyibuprofenCarboxyibuprofenME73129410444113-1920-
catechol sulfateCatechol sulfateME7312953083879-1906-
C-glycosyltryptophanC-GlycosyltryptophanME73129610981970-1777-
chenodeoxycholateChenodeoxycholic acidME73129710133C025285264-
chlorthalidoneChlorthalidoneME7312982732D002723600-
cholateCholic acidME731299221493C006955165-
cimetidineCimetidineME731300--3176-
cinnamoylglycineCinnamoylglycineME731301709625-3127-
ciprofloxacinCiprofloxacinME731302-C053492724-
citrateCitric acidME731303311C00158582-
cortisolCortisolME7313045754C007354710-
cortisoneCortisoneME731305222786C007624575-
cytidineCytidineME7313066175C004751325-
daidzein sulfate (2)-ME731307--3330-
dehydroisoandrosterone sulfate (DHEA-S)Dehydroepiandrosterone sulfateME73130812594C045554745-
deoxycholateDeoxycholic acidME731309222528C044835294-
desmethylnaproxenO-DesmethylnaproxenME73131013393711-3045-
desmethylnaproxen sulfate-ME731311184679-2250-
dihomo-linoleate (20:2n6)11Z,14Z-Eicosadienoic acidME7313126439848C165255730-
dihomo-linolenate (20:3n3 or n6)Dihomo-gamma-linolenic acidME7313135280581C032425596-
dihydroferulic acidDihydroferulic acidME73131414340-1928-
docosadienoate (22:2n6)13Z,16Z-Docosadienoic acidME7313155282807C165336034-
docosadioateDocosanedioic acidME731316244872C196255291.8-
docosahexaenoate (DHA; 22:6n3)LPC 22:6ME731317445580C064295525-
docosapentaenoate (n3 DPA; 22:5n3)DPAME7313186441454C165135571-
docosapentaenoate (n6 DPA; 22:5n6)Docosapentaenoic acid (22n-6)ME7313196441454C165135624.5-
dodecanedioateDodecanedioic acidME73132012736C026782990-
dopamine 3-O-sulfateDopamine 3-O-sulfateME731321122136C136901556.2-
dopamine 4-sulfateDopamine 4-sulfateME731322123932C136911511-
DSGEGDFXAEGGGVR*-ME731323--2535-
eicosanodioateEicosanedioic acidME73132475502-5200.9-
eicosapentaenoate (EPA; 20:5n3)Eicosapentaenoic acidME731325446284C064285450-
eicosenoate (20:1)cis-Gondoic acidME7313265282768C165265950-
epiandrosterone sulfateEpiandrosteroneME7313279929317-4855-
erucate (22:1n9)cis-Erucic acidME7313285281116C083166355.6-
ethyl glucuronideEthyl glucuronideME731329152226-793-
etiocholanolone glucuronideAndrosterone 3-glucuronideME731330270605-4915-
eugenol sulfateEugenol sulfateME731331180632-3782-
ferulic acid 4-sulfateFerulic acid 4-sulfateME7313326305574-1200-
furosemideFurosemideME7313333440D003313515-
gamma-CEHCgamma-CEHCME731334133098-3843-
gamma-CEHC glucuronide*-ME731335--2500-
gemfibrozilGemfibrozilME7313363463D003345166-
glycerolGlycerolME731337753C00116758-
glycochenodeoxycholateGlycochenodeoxycholic acidME73133812544C054665236.1-
glycochenodeoxycholate glucuronide (1)Glycochenodeoxycholic acid 3-glucuronideME731339--4806-
glycochenodeoxycholate sulfate-ME731340--4820-
glycocholateGlycocholic acidME73134110140C019215163-
glycocholate glucuronide (1)-ME731342--4533-
glycocholenate sulfate*Glycocholenate sulfateME731343--4750-
glycodeoxycholateGlycodeoxycholic acidME7313443035026C054645281-
glycodeoxycholate sulfateGlycodeoxycholate sulfateME731345--4875-
glycohyocholateGlycohyocholic acidME731346--5020-
glycolithocholateGlycolithocholic acidME731347115245C155575357.1-
glycolithocholate sulfate*Sulfoglycolithocholic acidME73134872222C113015011-
glycoursodeoxycholateGlycoursodeoxycholic acidME73134912310288-5033-
guanosineGuanosineME7313506802C003871662-
heptanoate (7:0)Heptylic acidME7313518094C177143670-
hexadecadienoate (16:2n6)Hexadecadienoic acidME731352--5398-
hexadecanedioateHexadecanedioic acidME73135310459C196154615-
hexanoylglutamineHexanoylglutamineME731354--2780-
hexanoylglycineHexanoylglycineME73135599463-2900-
hippurateHippuric acidME731356464C015862106.9-
histidineHistidineME7313576274C00135755.9-
histidylalanineHis-AlaME731358351667-970-
homovanillate (HVA)Homovanillic acidME7313591738C055821649-
HWESASXX*-ME731360--3722-
hydrochlorothiazideHydrochlorothiazideME7313613639C070412046-
hydroquinone sulfateQuinol sulfateME731362161220C005301395-
hyocholateHyocholic acidME73136392805C176495046-
hypoxanthineHypoxanthineME731364790C002621291.2-
ibuprofenIbuprofenME7313653672D001264925-
ibuprofen acyl glucuronide-ME731366163959-4976-
indole-3-carboxylic acidIndole-3-carboxylic acidME73136769867C198371710-
indoleacetateIndoleacetic acidME731368802C009542200-
indoleacetylglutamineIndoleacetyl glutamineME73136925200879-2535-
indolelactateIndolelactic acidME73137092904C020432286-
indolepropionate3-Indolepropionic acidME7313713744-2795-
indolepropionylglycineIndolepropionylglycineME7313727677842-2926-
inosineInosineME7313736021C002941602.1-
isobutyrylglycineIsobutyrylglycineME73137410855600-1420-
isoeugenol sulfate-ME731375--3893-
isoursodeoxycholateIsoursodeoxycholic acidME731376127601C176624809-
isovalerateIsovaleric acidME73137710430C082621564-
isovalerylglycineIsovalerylglycineME731378546304-1950-
kynurenateKynurenic acidME7313793845C017172224-
laurate (12:0)Lauric acidME7313803893C026795300-
leukotriene B4LTB4ME7313815280492C021655186-
leukotriene B5LTB5ME7313825283125-5075-
linoleate (18:2n6)Linoleic acidME7313835280450C015955535-
linolenate [alpha or gamma; (18:3n3 or 6)]Octadecatrienoic acidME7313845280934C064265450-
linoleoyl ethanolamideLinoleoyl-EAME7313855283446-6150-
lisinoprilLisinoprilME7313863937-2617-
malateMalic acidME731387525C00149615.6-
margarate (17:0)Margaric acidME73138810465-5731-
methyl-4-hydroxybenzoate sulfateMethyl-4-hydroxybenzoate sulfateME731390--2873-
methyl glucopyranoside (alpha + beta)Methyl glucoseME731389--1070-
myristate (14:0)Myristic acidME73139211005C064245440-
myristoleate (14:1n5)Myristoleic acidME7313935281119C083225346.9-
N1-Methyl-2-pyridone-5-carboxamideN1-Methyl-2-pyridone-5-carboxamideME73139569698C058421668-
N-(2-furoyl)glycine2-FuroylglycineME73139421863-1525-
N2,N5-diacetylornithineN2,N5-DiacetylornithineME73139610398396-1367-
N6-acetyllysineN6-AcetyllysineME73139792832C027271059-
N6-carbamoylthreonyladenosineN6-Carbamoyl-L-threonyladenosineME731398161466-2164-
N6-succinyladenosineSuccinyladenosineME731399165243-940-
N-acetylalliinN-AcetylalliinME731400--1467-
N-acetyl-beta-alanineN-Acetyl-beta-alanineME73140176406C01073773-
N-acetylcarnosineN-AcetylcarnosineME7314029903482-1235-
N-acetylcitrullineN-AcetylcitrullineME731403656979C15532940-
N-acetylisoleucineN-AcetylisoleucineME7314042802421-2325-
N-acetylkynurenine (2)N-AcetylkynurenineME731405--2378-
N-acetylleucineN-AcetylleucineME73140670912C027102400-
N-acetylmethionineN-AcetylmethionineME731407448580C027121787-
N-acetylphenylalanineN-AcetylphenylalanineME73140874839C035192597-
N-acetyl-S-allyl-L-cysteine-ME731409152467-2237-
N-acetyltaurineN-AcetyltaurineME731410159864-800-
N-acetylthreonineN-AcetylthreonineME731411152204-821.6-
N-acetyltryptophanN-Acetyl-tryptophanME731412700653C031372630-
N-acetyltyrosineN-AcetyltyrosineME73141368310-1680-
N-acetylvalineN-AcetylvalineME73141466789-1704-
naproxenNaproxenME731415156391C015174155-
naringenin 7-glucuronide-ME731416--3144-
N-delta-acetylornithineN(5)-Acetyl-ornithineME7314179920500-858-
N-formylanthranilic acidFormylanthranilic acidME731418101399C056532150-
N-formylmethionineN-FormylmethionineME731419439750C031451543.8-
N-formylphenylalanineN-FormylphenylalanineME731420759256-2360-
nicotinurateNicotinuric acidME73142168499C053801467-
N-oleoylserineNASer 18:1(9Z)ME731422--5600-
N-oleoyltaurineN-Oleoyl taurineME7314236437033-5610-
nonadecanoate (19:0)Nonadecenoic acidME73142412591C165356068-
N-palmitoylglycineN-Palmitoyl glycineME731425151008-5580-
N-palmitoylserineN-Palmitoyl serineME7314266453686-5557-
N-stearoyltaurineN-Stearoyl taurineME731427168274-5782-
o-cresol sulfateo-Cresol sulfateME73142811615528-2796-
octadecanedioateOctadecanedioic acidME73142970095-5043-
oleate/vaccenate (18:1)Oleic acidME731430--5655-
oleoyl ethanolamideOleoyl-EAME7314315283454-6450-
omeprazoleOmeprazoleME7314324594C073244673-
O-methylcatechol sulfate-ME73143322473-2344-
O-sulfo-L-tyrosineSulfotyrosineME731434514186-990-
oxalate (ethanedioate)Oxalic acidME731435971C00209603-
palmitate (16:0)Palmitic acidME731436985C002495618-
palmitoleate (16:1n7)Palmitoleic acidME731437445638C083625475-
palmitoyl ethanolamidePalmitoyl-EAME7314384671C165126300-
pantothenatePantothenic acidME7314396613C008641498.7-
paraxanthineParaxanthineME7314404687C137472279-
p-cresol-glucuronide*P-Cresol glucuronideME731442154035-2420-
p-cresol sulfatep-Cresol sulfateME7314414615423-2890-
pelargonate (9:0)Pelargonic acidME7314438158C016014798-
pentadecanoate (15:0)Pentadecylic acidME73144413849C165375521-
perfluorooctanesulfonic acid (PFOS)Perfluorooctanesulfonic acidME73144574483C181425233-
phenolphthalein beta-D-glucuronide-ME7314473032634-3520-
phenol sulfatePhenyl hydrogen sulfateME73144674426C021802156-
phenylacetatePhenyl acetateME731448999C070862150-
phenylacetylglutamateN-Phenylacetylglutamic acidME73144911579826-1630-
phenylacetylglutaminealpha-N-PhenylacetylglutamineME73145092258C041482330-
phenylalanylglycinePhe-GlyME73145198207-2462-
phenyllactate (PLA)Phenyllactic acidME7314523848C056072208-
phenylpyruvatePhenylpyruvic acidME731453997C001662515-
pregnanediol-3-glucuronidePregnanediol-3-glucuronideME731455123796-5145-
pregnanolone/allopregnanolone sulfate3alpha-Hydroxy-5beta-pregnane-20-oneME731456--5160-
pregnen-diol disulfate C21H34O8S2*-ME731457--3868-
pregnenolone sulfatePregnenolone sulfateME731458105074-5100-
pregn steroid monosulfate C21H34O5S*-ME731454--5000-
probenecidProbenecidME7314594911D004754198-
propionylglycinePropionylglycineME73146098681-960-
propyl 4-hydroxybenzoate sulfate-ME731461--3971-
pseudouridinePseudouridineME73146215047C020671100-
pyridoxate4-Pyridoxic acidME7314636723C008472185-
pyrralinePyrralineME731464122228-2304-
saccharinSaccharinME7314655143D010852000-
S-adenosylhomocysteine (SAH)S-AdenosylhomocysteineME731466439155C000211832.4-
salicyluric glucuronide*Salicyluric glucuronideME731467--1463-
sebacate (decanedioate)Sebacic acidME7314685192C082771788-
S-methylcysteineMethylcysteineME73146924417-880-
stearate (18:0)Stearic acidME7314705281C015305872-
stearidonate (18:4n3)Stearidonic acidME7314715312508C163005395-
suberate (octanedioate)Suberic acidME73147210457C08278804.3-
sulfate*SulfateME7314731118C00059616-
tartarateTartaric acidME731474444305C00898615.3-
tartronate (hydroxymalonate)Hydroxypropanedioic acidME73147545C02287610-
tauro-beta-muricholateTauro-beta-muricholic acidME731476168408-4774-
taurochenodeoxycholateTaurochenodeoxycholic acidME731477387316C054655250-
taurocholateTaurocholic acidME7314786675C051225150-
taurocholenate sulfateTaurocholenate sulfateME731479--4750-
taurodeoxycholateTaurodeoxycholic acidME7314802733768C054635257.4-
taurolithocholateTaurolithocholic acidME73148110595C025925345-
taurolithocholate 3-sulfateTaurolithocholic acid sulfateME731482440071C036425026.7-
tauroursodeoxycholateTauroursodeoxycholic acidME7314839848818-5025-
testosterone sulfateTestosterone sulfateME731484119207-4600-
tetradecanedioateTetradecanedioic acidME73148513185-4000-
theophyllineTheophyllineME7314862153C071302356.9-
threonylphenylalanineThr-PheME7314874099799-2322-
thymol sulfate-ME731488-C099084410-
thyroxineThyroxineME7314895819C018294808-
tyramine O-sulfateTyramine-O-sulfateME731490153005-1565-
umbelliferone sulfateUmbelliferone sulfateME731491129659-2440-
undecanedioateUndecanedioic acidME73149215816-2440-
urateUric acidME7314931175C00366757.1-
uridineUridineME7314946029C002991457.6-
ursocholateUrsocholic acidME731495--4648-
ursodeoxycholateUrsodeoxycholic acidME73149631401C078805055-
valylglycineVal-GlyME731497136487-1506-
vanillactateVanillactic acidME731498160637-1625-
vanillic alcohol sulfate-ME731499--1808-
vanillylmandelate (VMA)Vanillylmandelic acidME7315001245C05584941-
warfarinWarfarinME731501-C015413790-
xanthosineXanthosineME73150264959C017621075-
xanthurenateXanthurenic acidME7315035699C024701476-


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
1-palmitoyl-2-arachidonoyl-GPI (16:0/20:4)*PI 16:0/20:4ME731504--892-
1-palmitoyl-2-linoleoyl-GPI (16:0/18:2)PI 16:0/18:2ME731505--910-
1-palmitoyl-2-oleoyl-GPI (16:0/18:1)*PI 16:0/18:1ME731506--893-
1-stearoyl-2-arachidonoyl-GPI (18:0/20:4)PI 18:0/20:4ME731507--870-
1-stearoyl-2-linoleoyl-GPI (18:0/18:2)PI 18:0/18:2ME731508--910-
2,3-dihydroxyisovalerate2,3-Dihydroxyisovaleric acidME731509677C040391050-
2-hydroxyadipate2-Hydroxyadipic acidME731510193530C023603000-
2-hydroxybutyrate/2-hydroxyisobutyrate2-Hydroxybutyric acid/2-Hydroxyisobutyric acidME731511--1258-
2-hydroxyphenylacetate2-Hydroxyphenylacetic acidME73151211970C05852858.6-
2-keto-3-deoxy-gluconate2-Dehydro-3-deoxy-D-gluconic acidME731513161227C002041900-
3-hydroxy-2-ethylpropionate2-Ethyl-hydracrylic acidME731514188979-1443.3-
3-hydroxy-3-methylglutarate3-Hydroxymethylglutaric acidME7315151662C037612850-
3-hydroxybutyrate (BHBA)3-Hydroxybutyric acidME731516441C010891475-
3-hydroxyisobutyrate3-Hydroxyisobutyric acidME73151787C060011619-
3-methyladipate3-Methyladipic acidME73151812292-2865-
3-methylglutaconate3E-Methylglutaconic acidME7315191551553-2700-
3-sulfo-L-alanineCysteic acidME73152072886C005062890-
5-acetylamino-6-amino-3-methyluracil5-Acetylamino-6-amino-3-methyluracilME73152188299C163661710-
5-acetylamino-6-formylamino-3-methyluracil5-Acetylamino-6-formylamino-3-methyluracilME731522108214C163651424-
allantoinAllantoinME731523204C023501672-
alpha-ketoglutarate2-Oxoglutaric acidME73152451C000262700-
arabinoseArabinoseME73152566308C002161804.5-
arabitol/xylitolArabitolME7315266912C019041932.4-
arabonate/xylonateArabinonic acid/Xylonic acidME731527--2700-
caffeic acid sulfate-ME731528--1307-
chiro-inositol1D-chiro-InositolME731529-C198913191.2-
citraconate/glutaconateCitraconic acid/Glutaconic acidME731530--2600-
dihydroorotate4,5-Dihydroorotic acidME731531648C003371910-
erythritolErythritolME731532222285C005031491-
erythronate*Erythronic acidME7315332781043-2186-
ethylmalonateEthylmalonic acidME73153411756-2785-
fructoseFructoseME7315355984C000952065-
fumarateFumaric acidME731536444972C001223084-
galactonateGalactonic acidME731537128869C008803085-
gentisateGentisic acidME7315383469C00628905-
gluconateGluconic acidME73153910690C002572922-
glucoseGlucoseME73154079025C000312342-
glucuronateGlucuronic acidME731541444791C001913233.3-
glutarate (pentanedioate)Glutaric acidME731542743C004892900-
glycerateGlyceric acidME731543752C002582070.4-
guanidinoacetateGuanidoacetic acidME731544763C005812884-
guanidinosuccinateGuanidinosuccinic acidME73154597856C031393550-
gulonate*Gulonic acidME7315469794176C002572750-
homocarnosineHomocarnosineME73154710243361C008843938.7-
homocitrullineHomocitrullineME73154865072C024273006.8-
hydantoin-5-propionic acidHydantoin-5-propionic acidME731549782C055652080-
lactateLactic acidME731550612C001861468.8-
maleateMaleic acidME731551444266C013842510-
mannitol/sorbitolSorbitolME7315525780C007942320-
mannoseMannoseME73155318950C001592200-
methylsuccinateMethylsuccinic acidME73155410349-2800-
myo-inositolMyo-inositolME731555892C001373506.3-
N2-acetyllysineN(2)-AcetyllysineME73155692907C129893372.6-
N-acetylalanineN-AcetylalanineME73155788064C028471564.8-
N-acetylaspartate (NAA)N-Acetylaspartic acidME73155865065C010423143-
N-acetylglutamateN-Acetylglutamic acidME73155970914C006243106-
N-acetylglutamineN-AcetylglutamineME731560182230C027162140-
N-acetylhistidineN-AcetylhistidineME73156175619C029972088-
N-acetylserineN-AcetylserineME73156265249-2000-
N-methyltaurineN-MethyltaurineME7315637882-1650-
orotateOrotic acidME731564967C002951638.1-
orotidineOrotidineME73156592751-2250-
oxypurinolOxypurinolME7315664644D023651656-
pimelate (heptanedioate)Pimelic acidME731567385C026562745-
pyruvatePyruvic acidME7315681060C000221083-
quinateQuinic acidME7315696508C002962432.9-
ribitolRibitolME7315706912C004741789.6-
ribonateRibonic acidME7315715460677C016852425-
salicylateSalicylic acidME731572338C00805802-
succinateSuccinic acidME7315731110C000423149-
succinimideSuccinimideME73157411439C072732155-
sucroseSucroseME7315755988C000893092-
threonateThreonic acidME731576151152C016202384-
trans-urocanateUrocanic acidME731577736715C007851882.5-
uracilUracilME7315781174C001061089.7-
xanthineXanthineME7315791188C003852023-
xyloseXyloseME731580135191C001811727-


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