Return to study ST002758 main page

Analysis: Reversed phase POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
10-Undecenoic acid10-Hendecenoic acidME709015----
1,1,6-Trimethyl-1,2-dihydronaphthalene-ME709148----
11-Aminoundecanoic acid11-Aminoundecanoic acidME709164----
11-Nitro-1-undecene-ME708988----
11-Nor-9-carboxy-thc-ME709382107885---
1,2-dihydroxyheptadec-16-yn-4-yl acetate-ME709334----
1-[2-Methyl-3-(methylthio)allyl]cyclohex-2-enol-ME709129----
1,3-di-o-Tolylguanidine-ME7092907333---
1-(3-Furyl)-1,4-pentanediol-ME709230----
1-(3-Hydroxypropanoyl)-1,3,6,8-tetramethyl-1,2,4a,...-ME709074----
1,4a-Dimethyl-6-methylene-5-[2-(2-oxo-2,5-dihydro-...-ME70920714806212---
1,4a-dimethyl-9-oxo-7-(propan-2-yl)-1,2,3,4,4a,9,1...-ME708978----
1-[5-(4-Hydroxy-2-butanyl)-2-methyltetrahydro-2-fu...-ME709215----
1-(5-Acetyl-2-hydroxyphenyl)-3-methyl-1-butanone-ME709011----
1-[5-Nitro-2-(1-pyrrolidinyl)benzyl]-1H-imidazole-ME7094052814446---
16-Heptadecyne-1,2,4-triol-ME7093183015189---
1,6-Hexanediol diacrylate-ME709145----
17a-Methyl-androstan-3-hydroxyimine-17ß-ol-ME709234----
1,7-Dihydroxy-12-methyl-13-vinyl-2,10-dioxatetracy...-ME709159----
17-(Hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2....-ME709115----
1-arachidonoyl-sn-glycero-3-phosphoethanolamineLPE 20:4/0:0ME708943----
(1E)-1-(4-Methoxyphenyl)-4-methyl-1,4-pentadien-3-...-ME709267----
1-Isopropenyl-3-isopropylbenzene-ME709326----
1-linoleoyl-sn-glycero-3-phosphoethanolamine-ME708954----
1-Methyl-1-benzylidene-acetone-ME709189----
1-Methylimidazoleacetic acid-ME70910775810C05828--
(±)-1-Octen-3-ol-ME709110----
1-Pentofuranosyl-2,4(1H,3H)-pyrimidinedione-ME709060----
1-Piperideine1-PiperideineME709298----
(1R,4aS)-7-(2-Hydroxypropan-2-yl)-1,4a-dimethyl-9-...-ME70936672550682---
(1S)-1,5-Anhydro-1-benzyl-D-galactitol-ME709400----
(1S)-1-Carboxy-2-(1H-imidazol-4-yl)-N,N,N-trimethy...-ME709123----
(1S,3R,4S)-3,4-Dihydroxycyclohexanecarboxylic acid-ME709138----
(1S,4S,5R,9R,13S)-5,9-dimethyl-14-methylidenetetra...-ME709299----
2,2,6,6-Tetramethyl-1-piperidinol (TEMPO)-ME709079549976---
2-(2E)-2-Octen-1-ylcyclopentanone-ME709209----
2-(2-Hydroxy-2-propanyl)-4-methoxy-7-methyl-2,3,6,...-ME709397----
2-{[(2S)-1-Methoxy-1-oxo-2-hexanyl]amino}-2-oxoeth...-ME709146----
2-[(3,3-Dimethyl-2-oxiranyl)methyl]-4-(3-methyl-2-...-ME709399----
2-(3-Phenylpropyl)tetrahydrofuran-ME709371----
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propa...-ME709134----
2444643WXK-ME708977----
2,4,6-Octatriyn-1-ol-ME709308----
2,4,9a-Trimethoxy-3,4a,5-trimethyl-2,4,4a,5,6,7,8,...-ME708930----
2,4-Dimethyladipic acid-ME709120----
2,5-Dimethyl-4-ethoxy-3(2H)-furanone-ME709202----
2,5-Furandicarboxylic acid2,5-Furandicarboxylic acidME709023----
2-Acetyl-3,5-dimethylfuran-ME708944----
2-Amino-3-methoxybenzoic acid3-Methoxyanthranilic acidME709076255720C05831--
2-Aminonicotinic acid2-Aminonicotinic acidME70915172930---
2-Butyl-6-methoxyphenol-ME709247----
2-[(Carboxymethyl)amino]-7-octenoic acid-ME709315----
2-Decylfuran-ME709050----
2'-DeoxycytidineDeoxycytidineME708924----
2'-Deoxycytosine-ME708961----
2-deoxyglucose2-Deoxy-glucoseME709343----
2-(Diethylamino)ethanol-ME7093037497---
(2-(Dimethoxymethyl)-1-heptenyl)benzene-ME709264----
2-Dimethylamino-5,6-dimethyl-4-hydroxypyrimidine-ME708997----
(2E)-2-Heptenoic acid-ME709357----
(2E)-2-Tetradecenal-ME709339----
(2E)-3-(3-Hydroxyphenyl)acrylaldehyde-ME708896----
(2E,6E)-2,6-Octadienal-ME709187----
(2E,6Z)-Nona-2,6-dienal-ME709141----
2-Hydroxy-4,5',8a'-trimethyl-1'-oxo-4-vinyloctahyd...-ME70925757509504---
2-Hydroxybenzothiazole-ME70926613625---
2-MeO-E1-ME709153440624C05299--
2-Methoxy-7,7,8b-trimethyloctahydrocyclopropa[4,5]...-ME709341----
2-methyl-4-ethyl-5-propyloxazole-ME709268----
2-Methylthiazolidine2-MethylthiazolidineME709133----
2-Oxobutyric acid3-Methyl pyruvic acidME70896658C00109--
2-Pentyl-3-phenyl-2-oxiranecarboxylic acid-ME709242----
2-phenyl-2,4,6,7-tetrahydrothiino[4,3-c]pyrazol-3-...-ME709390----
2-Phenylethyl D-glucopyranoside-ME709069----
2-Propionyl-1,4,5,6-tetrahydropyridine-ME709243----
2-Propylfuran-ME709225----
(2R)-1-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-3...-ME709030----
(2R)-1-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-3...-ME709170----
(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2...-ME709288----
(2R,3S)-3-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octa...-ME709352----
(2R,5R,6R)-3-[(1E,3E)-hepta-1,3-dien-1-yl]-5,6-dih...-ME709121----
(2S)-2,3-Dihydroxypropyl pentadecanoate-ME709098----
(2S)-2-Amino-8-oxodecanoic acid-ME709259----
(2S)-4-Methyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(...-ME709201----
(2S,8R)-2-Amino-8-hydroxydecanoic acid-ME709370----
2S-Amino-tridecanoic acid2S-Aminotridecanoic acidME709396----
2-(tert-butyl)-1,3-thiazolane-4-carboxylic acid-ME709373----
(2Z,12Z)-2,12-Tetradecadiene-4,6,8,10-tetrayne-ME709084----
(2Z)-2-(3-Hydroxybenzylidene)heptanal-ME709227----
(2Z)-2-Benzylidene-3-hydroxyheptanoic acid-ME709297----
(2Z)-2-Benzylidenehexanal-ME709044----
(2Z)-2-Nonenoic acid-ME709047----
(2Z)-3,7-Dimethyl-2,6-octadien-1-yl 3-oxobutanoate-ME709323----
(2Z,4E)-2,4-Hexadienedial-ME709216----
(2Z)-4-Methyl-2-phenyl-2-pentenal-ME709285----
3-[(1S)-2-Cyclohexen-1-yl]-L-alanine-ME709372----
3-{2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethy...-ME709027----
{3-[(3,3-Dimethyl-2-oxiranyl)methyl]-4,6-dihydroxy...-ME709385----
3,4-dehydrothiomorpholine-3-carboxylic acid-ME709057----
3,4-Didehydroretinoic acid-ME709255----
3,4-Dihydroxy-5-(3-methyl-2-buten-1-yl)-2-(4-methy...-ME709284----
3,4-Dimethyl-5-pentyl-2-furanpropanoic acid-ME709356----
3,4-Methylenesebacic acid-ME709223----
3,5-di-tert-Butyl-4-hydroxybenzaldehyde-ME70894573219---
3-(5-Hydroxy-2,2-dimethyl-2H-chromen-6-yl)-1-pheny...-ME709387----
3,6,9-Trimethyl-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octah...-ME709394----
3,6-dibenzyl-1,2-dihydro-1,2,4,5-tetraazine-ME709307----
3,8,9-trihydroxy-10-propyl-3,4,5,8,9,10-hexahydro-...-ME709109----
3-Acetyl-6-hydroxy-4a,5-dimethyl-4a,5,6,7,8,8a-hex...-ME708968----
3-Allylcyclohexene-ME709309----
3-Amino-2-naphthoic acid-ME70939122244---
3-amino-2-phenyl-2H-pyrazolo[4,3-c]pyridine-4,6-di...-ME709403----
3beta,21-Dihydroxy-4,4,14-trimethyl-5alpha-pregn-8...-ME709020----
3b-Hydroxy-5-cholenoic acid3beta-Hydroxy-5-cholenoic acidME708981----
3-Dimethylallyl-4-hydroxymandelic acid-ME709100----
(3E)-3-propylidenephthalide-ME709147----
(3E)-4-(4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-y...-ME709211----
3-Hydroxyanthranilic acid3-Hydroxyanthranilic acidME70916686C00632--
3-Hydroxynonanoic acid-ME709265----
3-Hydroxytetradecanedioic acid3-Hydroxy-tetradecanedioic acidME709324----
3-Hydroxytridecanoic acid-ME709175----
3-Indoleacetamide1H-Indole-3-acetamideME709171----
3-Indoleacetonitrile3-IndoleacetonitrileME709254351795C02938--
3-Methoxycinnamic acid-ME709338637668---
3-Methylbutanoic acidIsovaleric acidME709294----
3-Oxocholic acid3-Dehydrocholic acidME709235----
3-oxoindane-1-carboxylic acid-ME708963----
3-oxolauric acid-ME709208----
3-Oxooctanoic acid-ME709034----
3-Tropanol-ME708970----
3-Ureidopropionic acidUreidopropionic acidME709105111C02642--
(3Z)-Hex-3-enyl isobutyrate-ME709039----
4-(1,3-Benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxy...-ME709222----
4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid-ME709381----
4-[(2-Isopropyl-5-methylcyclohexyl)oxy]-4-oxobutan...-ME709244----
4-{[5-(6-Hydroxy-5,5,8a-trimethyl-2-methylenedecah...-ME70907060208906---
4,9-dimethyldodeca-2,4,6,8,10-pentaenedial-ME708949----
4-Deoxy-5-C-(3,5-di-sec-butyl-1-cyclopenten-1-yl)p...-ME709353----
(4E)-2-Amino-3-oxo-4-nonenoic acid-ME709302----
(4E)-2-Amino-3-oxo-4-undecenoic acid-ME709061----
4-Ethoxy ethylbenzoate-ME70890590232---
4-Ethylguaiacol-ME709091----
4-Hydroxy-3,4a,5-trimethyl-4a,5,6,7,8,8a,9,9a-octa...-ME709337----
4-Hydroxybenzaldehyde4-HydroxybenzaldehydeME708998126C00633--
4-Hydroxybenzotriazole-ME709080----
4-Hydroxynonenal4-HydroxynonenalME709250----
4-IndolecarbaldehydeIndole-4-carboxaldehydeME709009333703---
4-methyl-5-oxo-2-pentyl-2,5-dihydrofuran-3-carboxy...-ME709167----
4-Methyleneglutamine4-Methylene-glutamineME709004----
4-Oxocyclohexanecarboxylic acid-ME709332----
4-oxododecanedioic acid-ME709283----
4-Phenylbutyric acid-ME7093774775---
4-Propylbenzoic acid-ME709032137601---
(4R)-5-Hydroxy-L-leucine-ME709173----
(4S)-4-Hydroxy-4-methyltetrahydro-2H-pyran-2-one-ME709086----
(4S,5R,8S,9R,12R,13R)-1,5,9-Trimethyl-11,14,15-tri...-ME709350----
4-Vinylcatechol-ME709136----
4-Vinylcyclohexene-ME709364----
5-(4-Methoxyphenyl)-2-methyl-1-penten-3-one-ME709258----
5-[(5-Hydroxytetrahydro-2-furanyl)methyl]-1,3-benz...-ME709179----
5,8,12-Trihydroxy-2-oxododecanoic acid-ME709028----
5-Benzyldihydro-2(3H)-furanone-ME709131----
5-Butyloxazole-ME709316----
5-Hydroxy-2-furoic acid5-Hydroxy-2-furoic acidME709071----
5-Hydroxy-4-methoxy-6-(2-phenylethyl)-5,6-dihydro-...-ME709296----
5-Hydroxy-6-methyl-5,6-dihydro-2H-pyran-2-one-ME709144----
5-Hydroxy-DL-tryptophan5-Hydroxy-DL-tryptophanME709025144C01017--
5-Methyl-2-octyl-3(2H)-furanone-ME708917----
5-Methylcytosine5-MethylcytosineME70908565040C02376--
5-methyldeoxycytidine5-MethyldeoxycytidineME709048440055C03592--
5-Phenylvaleric acid5-Phenylvaleric acidME709003----
(5S)-5-hydroxy-1,7-diphenylheptan-3-one-ME709029----
6-[(1E)-3-Hydroxy-1-buten-1-yl]-1,5,5-trimethyl-7-...-ME709345----
6-[(1Z)-1-Propen-1-yl]-2,3,4,5-tetrahydropyridine-ME709101----
6-Hydroxy-4,9a-dimethoxy-3,4a,5-trimethyl-4a,5,6,7...-ME708936----
6-Hydroxy-5-methyl-4,11-dioxoundecanoic acid-ME709078----
6-Hydroxycaproic acid6-Hydroxycaproic acidME70906214490C06103--
6-Methyl-6-(5-methyl-furan-2-yl)-hept-3-en-2-one-ME709055----
6-Methylquinoline6-MethylquinolineME7088937059---
(6S)-2,6-Anhydro-6-[(1S)-2-isopropyl-5-methylcyclo...-ME709384----
7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,2,3,4,4a,...-ME708934----
7a-Hydroxy-3,6-dimethyl-5,6,7,7a-tetrahydro-1-benz...-ME709192----
7-hydroxy-1,4a-dimethyl-9-oxo-7-(propan-2-yl)-1,2,...-ME708933----
7-Methyl-2,6,9,12-tetraoxahexadecane-ME709388----
7-Octene-3,5-diyn-1-ol-ME709205----
7-Oxoheptanoic acid-ME709344----
8-Amino-7-oxononanoic acid8-Amino-7-oxononanoic acidME709274----
8-Azabicyclo[3.2.1]octane-1,2,4-triol-ME708975----
8-Azabicyclo[3.2.1]octane-1,2,7-triol-ME709195----
(8E)-10-Hydroxy-8-decenoic acid-ME709386----
8-HydroxyquinolineQuinolin-8-olME7093751923C19434--
9,10-Dihydrokadsurenone-ME709277----
9,10-Dihydroxy-11-(3-pentyl-2-oxiranyl)undecanoic ...-ME709178----
9-Anthroic acid-ME708904----
9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1...-ME709176----
9-Nitrooleate9-Nitrooleic acidME70933311645581---
9-Oxononanoic acid9-Oxo-nonanoic acidME709245----
AdenineAdenineME709206190C00147--
AdenosineAdenosineME70890760961C00212--
Aethusin-ME709261----
ala-ileAla-IleME709224----
(+)-Allopumiliotoxin 267A-ME709401----
Allylcyclohexane-ME709220----
.alpha.-Apocholic acid-ME709058----
alpha-Ketoglutaric acid2-Oxoglutaric acidME70901351C00026--
Alvameline-ME709087----
ApocyninApocyninME7089802214C11380--
AprobarbitalAprobarbitalME7094046464C07826--
Arnicolide A-ME709281----
aromadendrinAromadendrinME709096----
Asarone-ME709361----
ascopyrone M-ME708972----
Atagabalin-ME709117----
Azelaic acidAzelaic acidME7089642266C08261--
Bemegride-ME708942----
BenzaldehydeBenzaldehydeME709305----
Bis(2-butoxyethyl) ether-ME7089858210---
Bis(4-ethylbenzylidene)sorbitol-ME7089969866479---
Bis(8-methyl-8-azabicyclo[3.2.1]oct-3-yl) (1S,4S)-...-ME708999----
Bis(methylbenzylidene)sorbitol-ME70891290474944---
Brassylic acidTridecanedioic acidME709335----
butoctamide-ME709113----
Bz-Arg-OEtBz-Arg-OEtME709312----
C8-HSL-ME709127----
CaffeineCaffeineME7088972519C07481--
(+/-)-Camphoric acid-ME709191----
CaprolactamEpsilon-caprolactamME7091847768C06593--
CapryloylglycineCapryloylglycineME70935984290---
Capsi-amideCapsiamideME709139----
capuride-ME709053----
Carbazole-ME709042----
carglumic acidCarglumic acidME709311----
Cervonoyl ethanolamideDihomo-gamma-linolenoyl-EAME709103----
Chromone-ME709056----
cis-acetylacrylic acid-ME709198----
Citric acidCitric acidME708923311C00158--
Clomazone-ME70905454778C11095--
CMPF3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acidME709313123979---
CorticosteroneCorticosteroneME7090015753C02140--
CreatineCreatineME708909586C00300--
CreatinineCreatinineME708957588C00791--
CrotamitonCrotamitonME709226688020---
CuminaldehydeCuminaldehydeME708947326C06577--
CyclohexylamineCyclohexylamineME7091947965C00571--
Cyclo(phenylalanyl-prolyl)-ME70938099895---
CYCLO(-SER-TYR)-ME709000----
Cyprodenate-ME708913----
cystineCystineME709102----
cystophorene-ME709282----
CytidineCytidineME7089596175C00475--
CytosineCytosineME708914597C00380--
DEHYDROCOSTUS LACTONEDehydrocostus lactoneME709336----
DesthiobiotinDethiobiotinME709214643C01909--
D-Homoproline-ME708920736316---
Dibenzylamine-ME7090457656---
Dibutyl phthalateDibutyl phthalateME7089273026---
Diethylene glycolDiethylene glycolME708989----
Diethyleneglycol dibenzoate-ME7091638437---
DihydrocapsaicinDihydrocapsaicinME709275107982C16952--
Dihydrokawain-ME70933010220256---
DihydrothymineDihydrothymineME70908393556C00906--
Diisopropyl phthalate-ME709018----
Dimethyl octanediimidate-ME709379----
Dioxy-creatinine-ME70891569217C02565--
DiphenylamineDiphenylamineME70907211487C11016--
Dipropylene glycol-ME70901932857---
Dipropylene glycol dimethyl ether-ME708900----
D-Lactose monohydrate-ME708992----
DL-GlutamineGlutamineME708946738C00303--
DL-HomoserineHomoserineME708974----
DL-Lactic Acid-ME708987612C01432--
DL-LysineLysineME708916866C16440--
DL-SerineSerineME708935617C00716--
DL-TryptophanTryptophanME7088941148C00806--
Docosahexaenoic acid ethyl ester-ME7090079831416C16185--
Dodecanedioic acidDodecanedioic acidME70921212736C02678--
D-PANTOTHENIC ACIDPantothenic acidME7089506613C00864--
D-(+)-Pipecolinic acidPipecolic acidME708919736316---
D-(+)-ProlineD-ProlineME7089538988C00763--
D-(+)-Pyroglutamic Acid-ME708931439685C02237--
D-SphingosineSphingosineME7092925280335---
d-Valerolactam-ME709089----
(E)-2-Butenyl-4-methyl-threonine2-Butenyl-4-methylthreonineME709314----
(E)-Aconitic Acid-ME709043444212C02341--
ENU-ME709156----
EthinylestradiolEthinyl estradiolME7090905991C07534--
Ethyl 2,4-dioxohexanoate-ME709378----
Ethyl 3-methyl-3-(p-tolyl)glycidate-ME708938----
Ethyl 5-oxotetrahydro-2-furancarboxylate-ME709233----
Ethyl caproate-ME709340----
Ethyl furfurylacetate-ME709126----
Ethyl N-[(2-isopropyl-5-methylcyclohexyl)carbonyl]...-ME709248----
Ethyl palmitoleate-ME7091126436624---
EthylparabenEthylparabenME7094078434---
EtodolacEtodolacME7093223308---
Fenfuram-ME70928990590C18833--
Furaltadone-ME7090369553856---
GabapentinGabapentinME7089223446---
Gamma-Hydroxybutyric acid4-Hydroxybutyric acidME70899010413---
gepefrine-ME709142----
Gingerdione-ME709358----
glu-leuGlu-LeuME709033----
glu-tyrGlu-TyrME709092----
Glycidyl methacrylate-ME7091617837---
Glycocholic acidGlycocholic acidME70933110140C01921--
Glycyl-4-hydroxyproline-ME709240----
Gly-IleGly-IleME709406----
Golotimod-ME709360----
hexahydro-2-oxo-1h-thieno(3,4-d)imidazole-4-pentan...-ME709064----
HexanalCaproaldehydeME709241----
hexapropymate-ME709204----
Hexylresorcinol-ME7090593610---
HIAA-ME7089551826C05635--
Hippuric acidHippuric acidME708932464C01586--
Homo-L-arginineHomoarginineME709162----
HydrochlorothiazideHydrochlorothiazideME7089183639---
Hypoglycine A-ME7090379081---
HypoxanthineHypoxanthineME709081790C00262--
Ichthyotherol-ME709067----
Imagabalin-ME709065----
IndoleIndoleME708995798C00463--
Indole-3-acetic acidIndoleacetic acidME709218802C00954--
Indole-3-lactic acidIndole-3-lactic acidME70929192904C02043--
InosineInosineME7089656021C00294--
Iodocarb (IPBC)-ME70917262097---
KetamineKetamineME7089933821---
L-(+)-ArginineArginineME7089566322C00062--
Lauramide-ME709016----
L-(+)-CitrullineCitrullineME7090129750C00327--
L-decyline-ME709286----
Leu-proLeu-ProME709306----
Levalbuterol-ME709310----
L-gamma-Glutamyl-L-leucinegamma-GlutamylleucineME709239----
L-Glutamic acidGlutamic acidME70894833032C00025--
l-HistidinalHistidinalME708906----
L-HistidineHistidineME7089916274C00135--
L-Hydroxyproline-ME7090525810C01157--
LinoleamideLinoleamideME708941----
L-IsoleucineIsoleucineME7088926306C00407--
L-KynurenineKynurenineME708958161166C00328--
L-(-)-MethionineMethionineME7089086137C00073--
L-Methionine sulfoxide-ME708901158980C02989--
L(+)-OrnithineOrnithineME7091066262C00077--
L-PhenylalaninePhenylalanineME7088956140C00079--
L(-)-Pipecolinic acid-ME708925439227C00408--
LQ1825000-ME709046----
LU3453000-ME709119----
L-ValineValineME7088986287C00183--
lysophosphatidylethanolamine (22:6(4Z,7Z,10Z,13Z,1...-ME709251----
MDPV-ME709238----
Meglutol3-Hydroxymethylglutaric acidME7089601662C03761--
Methyl (2R,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2...-ME709088----
Methyl alpha-aspartylphenylalaninate-ME709130----
Methyl indole-3-acetateIndole-3-methyl acetateME70918274706C20635--
Methyl undec-10-enoate-ME709093----
MFCD00016472-ME709125----
MFCD00037215-ME709155----
MFCD00065806-ME709197----
MFCD00070502-ME709024----
MFCD00130070-ME709174----
MFCD01111382-ME709137----
MFCD08277025-ME709349----
MFCD15144952-ME709122----
MI5550000-ME709221----
miglustat-ME708983----
Mitraphylline-ME709253----
ML-236CML 236CME709231----
Monoethyl phthalateMonoethyl phthalateME709369----
muramic acidMuramic acidME709236----
MuscimolMuscimolME709111----
MX5800000-ME709229----
N~1~-(5-Aminopentyl)-N~2~-(1H-indol-3-ylacetyl)-L-...-ME709342----
N-[1-Carboxy-3-(methylsulfinyl)propyl]glutamine-ME709049----
N-[(2S)-2-Hydroxypropanoyl]-L-leucine-ME709246----
N-(3-acetamidopropyl)pyrrolidin-2-oneAcisogaME709185----
N4-AcetylcytidineN4-AcetylcytidineME709181----
N6-Acetyl-L-lysineN6-AcetyllysineME709188----
N-Acetyl-alpha-neuraminic acidN-Acetylneuraminic acidME709287444885C19909--
N-Acetylimidoquinone-ME709383----
N-Acetyl-L-leucineN-AcetylleucineME70891170912C02710--
N-Aceyl-L-tyrosine-ME70930168310---
N-BenzylformamideN-benzylformamideME70934780654C15561--
N-Desmethyltramadol-ME709002198555---
N-Formyl-L-glutamic acid-ME709051----
NicotinamideNiacinamideME708926936C00153--
NJ5000000-ME709132----
N-lauroylglycineNAGly 12:0ME709273----
N-Methylcaprolactam-ME70924917369---
N-MethylglutamateN-Methyl-glutamic acidME709327----
N,N-Bis(2-hydroxyethyl)dodecanamideLauroyl diethanolamideME709190----
N,N'-Dicyclohexylurea-ME709099----
N,N-Dihydroxy-L-tryptophan-ME709150----
N,N-dimethylarginineDimethylarginineME709124----
N,N'-Diphenylguanidine-ME709135----
N-NonanoylglycineN-NonanoylglycineME708928----
Nootkatone-ME7091601268142C17914--
Norophthalmic acidNorophthalmic acidME709158----
NP-000124-ME709293----
NP-000615-ME709066----
NP-000919-ME709348----
NP-001445-ME709017----
NP-002322-ME709114----
NP-002855-ME709276----
NP-003399-ME709157----
NP-003459-ME709278----
NP-003672-ME709035----
NP-005146-ME709317----
NP-006862-ME709256----
NP-008993-ME709128----
NP-011548-ME708929----
NP-014175-ME709203----
NP-014287-ME709097----
NP-018661-ME709395----
NP-018716-ME709154----
NP-019360-ME709389----
NP-020214-ME709063----
NP-020521-ME709077----
NP-021844-ME708976----
N-pentylpantothenamide-ME709367----
N(tau)-Methyl-L-histidine-ME709217----
N-(tert-Butoxycarbonyl)-L-leucine-ME709186----
N-Tridecanoylglycine-ME709279----
N-UndecanoylglycineN-UndecanoylglycineME708940----
nylon cyclic dimer-ME709165----
octadec-9-ynoic acid-ME708939----
Octodrine-ME70932110982---
ON1225000-ME7093685271566---
OrcinolOrcinolME709237----
ostruthinOstruthinME7093005281420C09281--
Oxepanone-ME70919610401---
Palmitic AcidPalmitic acidME709031----
Palmitoleic acidPalmitoleic acidME709346445638C08362--
PanthenolPantothenolME7090084678---
Panthenyl ethyl ether-ME709143----
PEG-4-ME708971----
PEG n10-ME70904079689---
PEG n11-ME70911681260---
PEG n12-ME70916981248---
PEG n13-ME70929587168---
PEG n5Pentaethylene glycolME70895262551---
PEG n6-ME70895117472---
PEG n7-ME70897379718---
PEG n8-ME70893778798---
PENICILLIC ACID-ME709402----
Pentahomoserine-ME708902----
Phenol, 2-(3,7-dimethylocta-2,6-dienyl)--ME709271----
PhenylacetylglycinePhenylacetylglycineME70899468144C05598--
Phenylisocyanate-ME709320----
p-Hydroxybenzalacetone-ME709026----
Pinocembrin-ME709392238782---
Pipecolic acidPipecolic acidME708910849---
piperidinecarboxylic acid-ME709304----
Piperonylonitrile-ME70935178136---
PivagabinePivagabineME708899----
p-menth-3-ene-ME709354----
(+)-podocarpic acidPodocarpic acidME709270----
PPG n5-ME7092139836244---
PPG n6-ME70921012827208---
Precocene IIPrecocene IIME708967----
PregabalinPregabalinME7090735486971---
pro-asnPro-AsnME709272----
ProlylleucinePro-LeuME709183444109---
Pseudoconhydrine-ME709398----
Pseudomonas quinolone signal-ME709365----
Pumiliotoxin 251D-ME709140----
PyridoxaminePyridoxamineME7089621052C00534--
Pyrone-ME709199----
QS4476500-ME708921----
(R)-3-Hydroxy myristic acid-ME7090225288266---
(R)-4''-methoxydalbergione-ME709374----
Ricinoleic AcidRicinoleic acidME709252----
Salidroside4-Hydroxyphenyl-2-ethylglucopyranosideME709362----
(S)-(+)-allantoinAllantoinME709118----
S-Allyl-L-cysteineS-AllylcysteineME709177----
Sebacic acidSebacic acidME7091525192C08277--
SerotoninSerotoninME7091045202C00780--
Shogaol-ME7090955281794C10494--
SL7524000-ME709014----
Sorbic acidSorbic acidME709149643460---
StyreneStyreneME709232----
SuccinimideSuccinimideME709075----
Sulcatol(R)-SulcatolME70902120745C07288--
Tasimelteon-ME709263----
Taurochenodeoxycholic acidTaurochenodeoxycholic acidME709269387316---
Taurocholic acidTaurocholic acidME7091806675---
testololactone-ME709328----
TestosteroneTestosteroneME7093636013C00535--
TetraacetylethylenediamineTetraacetylethylenediamineME709094----
Tetramethylurea-ME709005----
Tetranor-12(S)-HETE-ME70932915730832---
Texanol-ME7092806490---
ThiorphanThiorphanME709393----
THREO-SPHINGOSINE, (-)--ME709200----
ThymidineThymidineME7091085789C00214--
ThymineThymineME7090411135C00178--
TO0127900-ME709325----
Tranexamic acidTranexamic acidME7093555526---
Traumatic AcidTraumatic acidME709068----
TraumatinTraumatinME709006----
TriethylamineTriethylamineME708982----
Triisopropanolamine-ME70897924730---
Trolox-ME70898440634---
TyramineTyramineME7093195610C00483--
undecenal-ME709193----
UNII:596C064IG4-ME709262----
UQ1000000-ME70903854675757C02752--
UracilUracilME7092191174C00106--
Ureidopropionic acidUreidopropionic acidME709082111C02642--
Uric acidUric acidME7090101175C00366--
UV9702000-ME70896988747---
ValerophenoneValerophenoneME70898666093---
ValineValineME708903----
val-pheVal-PheME709228----
Valproic acidValproic acidME709168----
VanillinVanillinME709376----
XT2570000-ME709260----


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
10,16-Dihydroxyhexadecanoic acid-ME709546----
10-HDA-ME7095645312738---
10-oxo-8-decenoic acid-ME709561----
10-oxocapric acid-ME709454----
(+/-)12(13)-DiHOME12,13-DiHOMEME70946410236635---
(±)12(13)-DiHOME12,13-DiHOMEME709479----
12,13-DiHOME12,13-DiHOMEME70955110236635---
12-Epileukotriene B412-epi-LTB4ME7095445283130---
13,14-Dihydro-15-keto Prostaglandin J2-ME709471----
13-oxotrideca-9,11-dienoic acid-ME709575----
13(S)-HOTrE13S-HOTrEME70953016061072---
1,5-Anhydro-D-fructose-ME709494----
(15Z)-9,12,13-Trihydroxy-15-octadecenoic acid-ME70944124066906---
1,7-Bis(4-hydroxyphenyl)-3,5-heptanediol-ME70953814427394---
2,6-Dideoxy-3-C-methyl-beta-L-ribo-hexopyranose-ME709482----
2,6-Dideoxy-3-O-methyl-L-arabino-hexopyranose-ME709481----
2-(6-Hydroxyhexyl)-3-methylenesuccinic acid-ME70951123872059---
2-(acetylamino)-3-(1H-indol-3-yl)propanoic acid-ME709574----
2-(Acetylamino)hexanoic acid-ME709541306142---
2-Amino-9,10-epoxy-8-oxodecanoic acid2-Amino-9,10-epoxy-8-oxodecanoic acidME709526----
2-Ammonio-4-oxobutanoate-ME709490----
2-Butoxyacetic acid-ME70947341958---
2-Deoxyhexopyranose-ME709542----
(2E)-decenoic acid2-Decenoic acidME709521----
2-Ethylglutaric acid-ME709559----
2-Ethylhexyl sulfate-ME709512----
2-Furoic acid2-Furoic acidME709536-C01546--
2-Hydroxy-4-(4-hydroxyphenyl)butanoic acid-ME70950817760167---
2-Hydroxy-4-oxopentanoic acid-ME709466----
2-Hydroxymyristic acid2-Hydroxymyristic acidME7095311563---
2-Oxoglutaric acid2-Oxoglutaric acidME70944051C00026--
2-oxohex-4-enoic acid-ME709453----
2-Propylsuccinic acid-ME709533----
(2R)-2,3-Dihydroxypropanoic acidGlyceric acidME709480439194C00258--
(2S)-3-Hydroxy-1,2-propanediyl dibutanoate-ME709553----
(2Z)-2-Nonenoic acid-ME709430----
3,3-Dimethylglutaric acid-ME70957720984---
3,4-Dihydroxyphenylglycol3,4-DihydroxyphenylglycolME70956591528C05576--
3,4-Methylenesebacic acid-ME709568----
3,5-Dimethoxybenzoic acid-ME70955514332---
(3E)-3-Octenedioic acid-ME709496----
3-Hydroxy-3-carboxymethyl-adipic acid-ME709552----
3-Hydroxybenzyl alcohol3-Hydroxybenzyl alcoholME709581102C03351--
3-Hydroxydodecanedioic acid3-Hydroxy-dodecanedioic acidME709509----
3-Hydroxyheptanoic acid-ME709504----
3-Hydroxynonanoic acid-ME709520----
3-Hydroxysebacic acid3-Hydroxysebacic acidME709537----
3-Hydroxysuberic acid3-Hydroxysuberic acidME709507----
3-Hydroxytetradecanedioic acid3-Hydroxy-tetradecanedioic acidME709492----
3-Hydroxytridecanoic acid-ME709570----
3-Hydroxyvaleric acid3-Hydroxyvaleric acidME709429107802---
3-Methylglutarate-ME70952812284---
3-Oxooctanoic acid-ME709502----
3-Oxotetradecanoic acid3-Oxotetradecanoic acidME709560----
3-Phenyllactic acidPhenyllactic acidME7095323848C05607--
4,5-dioxovaleric acid-ME709543----
4-(5-Hydroxy-2-methyl-2-azabicyclo[2.2.2]oct-5-yl)...-ME709456----
4-Chlorophenol4-ChlorophenolME7094864684---
4-Hydroxy-2-oxoheptanedioic acid4-Hydroxy-2-oxo-heptanedioic acidME709457----
4-(Hydroxymethyl)benzenesulfonic acid-ME709417----
4-Hydroxynonenal4-HydroxynonenalME709503----
4-Phenolsulfonic acid-ME7094204765C12849--
5-(1,2-Dihydroxy-2-propanyl)-2-methyl-1,3-cyclohex...-ME709578----
5-Acetamidopentanoic acid5-Acetamidovaleric acidME709582----
5-Aminovaleric acid5-Aminopentanoic acidME709424138C00431--
(5E,8Z,11E,14Z)-12-Hydroxy-5,8,11,14-icosatetraeno...-ME709475----
5-Ethyl-4-hydroxy-3(2H)-furanone-ME709576----
(5Z,8Z)-5,8-Tetradecadienoic acid-ME709477----
6-Deoxy-D-arabino-hexos-2-ulose-ME709488----
6-Hydroxy-5-methyl-4,11-dioxoundecanoic acid-ME709556----
6-Hydroxycaproic acid6-Hydroxycaproic acidME70945114490C06103--
6-Oxohexanoic acid-ME709412----
7-Oxoheptanoic acid-ME709550----
7Z,10Z-Hexadecadienoic acid7Z,10Z-Hexadecadienoic acidME709554----
(8E)-10-Hydroxy-8-decenoic acid-ME709505----
8-Hydroxy-5,6-octadienoic acid-ME709485----
8-Iso-15-keto-prostaglandin-F2ß-ME709566----
(±)9(10)-DiHOME9,10-DiHOMEME709506----
9,10-Dihydroxystearic acid9,10-Dihydroxystearic acidME709478----
(±)9-HpODE9S-HpODEME709527----
9-Hydroxy-10-undecenoic acid(S)-9-Hydroxy-10-undecenoic acidME709571----
9-Oxononanoic acid9-Oxo-nonanoic acidME709497----
Adipic acidAdipic acidME709421196C06104--
Agrocybin-ME709413----
ALA-GLUAla-GluME709548----
all-cis-4,7,10,13,16-Docosapentaenoic acid-ME7094956441454---
.alpha.-Aminoadipic acidalpha-Aminoadipic acidME709549469---
AspirinAspirinME7095182244C01405--
Cholic acidCholic acidME709448221493C00695--
cis-5,8,11,14,17-Eicosapentaenoic acidEPAME709499----
Citric acidCitric acidME709416311C00158--
Crotonic acidCrotonic acidME709547637090C01771--
Dambonitol-ME709525----
Deoxycholic AcidDeoxycholic acidME709493----
D-Glucono-delta-lactone-ME7094367027C00198--
Diethyl (2R,3R)-2-hydroxy-3-methylsuccinate-ME709501----
dl-3-Indolelactic acidIndolelactic acidME70949192904C02043--
DL-4-Hydroxyphenyllactic acidHydroxyphenyllactic acidME7094479378C03672--
DL-a-Methoxyphenylacetic acid-ME709579----
DL-HistidineHistidineME709498----
DL-Lactic Acid-ME709418612C01432--
DL-LysineLysineME709483866C16440--
DL-ß-LeucineLeucineME709415----
DL-TYROSINETyrosineME709425----
Docosahexaenoic acidDocosahexaenoic acidME709433445580---
Dodecanedioic acidDodecanedioic acidME70951512736C02678--
Dodecenoic acidDodecenoic acidME709472----
D-PANTOTHENIC ACIDPantothenic acidME7094276613C00864--
D-(+)-TryptophanD-TryptophanME7094109060C00525--
Ethyl lactate-ME709469----
Ethyl myristateEthyl tetradecanoateME70942831283---
GabapentinGabapentinME7095723446---
Gingerdione-ME709468----
Glutaric acidGlutaric acidME709460743C00489--
Glycocholic acidGlycocholic acidME70951010140C01921--
HexoseHexoseME709431----
HydrochlorothiazideHydrochlorothiazideME7094083639---
Hydroxycaproic acidHydroxycaproic acidME70948799824---
Hydroxytyrosol-ME709563----
IpA-ME709461----
Itaconic acidItaconic acidME709438811C00490--
L-(-)-AsparagineAsparagineME7095136267C00152--
Lauric acidLauric acidME7094893893C02679--
L-DopaDOPAME7095236047C00355--
Levulinic acidLevulinic acidME70945211579---
?-Linolenic AcidOctadecatrienoic acidME709437----
L-(+)-Lactic acidLactic acidME709409107689C00186--
L-(-)-methionineMethionineME7094226137C00073--
L-PhenylalaninePhenylalanineME7094116140C00079--
L-(+)-Tartaric acidTartaric acidME709500444305---
L-Threonic acidThreonic acidME7094495460407C01620--
L-TyrosineTyrosineME7094146057C00082--
Lysophosphatidylinositol-ME709423----
Methyl 3-hydroxyhexanoate-ME709569----
Methylsuccinic acidMethylsuccinic acidME70945910349---
MFCD03411993-ME7094199548881---
Monobutyl phthalateMonobutylphthalateME7094708575---
Myristoleic acidMyristoleic acidME709484----
Myrmicacin-ME70954526612---
N-[(2S)-2-Hydroxypropanoyl]-L-leucine-ME709455----
N-[(3E)-3-Heptenoyl]glycine-ME709522----
N-[(3E)-3-Nonenoyl]glycine-ME709446----
N-Acetyl-DL-norvaline-ME709426306106---
N-AcetylvalineN-AcetylvalineME709434227752---
NonanalPelargonaldehydeME709529----
NP-008309-ME709562----
NP-011548-ME709465----
NP-018716-ME709580----
NP-020205-ME709517----
NP-021797-ME709524----
n-Propyl GalIate-ME7095394947C11155--
N-(tert-Butoxycarbonyl)-L-leucine-ME709558----
octenedioic acidOctenedioic acidME709573----
Palmitic acidPalmitic acidME709458985---
Palmitoleic AcidPalmitoleic acidME709516----
PhenylacetylglycinePhenylacetylglycineME70943268144C05598--
Phenylglyoxylic acidPhenylglyoxylic acidME70954011915C02137--
Pimelic acidPimelic acidME709474385C02656--
Pinolenic acidPinolenic acidME7094635312495---
Prostaglandin A3PGA3ME7094455283112---
Prostaglandin B1PGB1ME7094425280388C00959--
Pyrrole-2-carboxylic acidPyrrole-2-carboxylic acidME70955712473C05942--
Pyruvic acidPyruvic acidME7094441060C00022--
SaccharinSaccharinME7094355143C12284--
Salicylic acidSalicylic acidME709462338C00805--
Sebacic acidSebacic acidME7095345192C08277--
Sorbitan, monododecanoate-ME709535----
Suberic acidSuberic acidME70956710457C08278--
TaurineTaurineME7094761123C00245--
Taurochenodeoxycholic acidTaurochenodeoxycholic acidME709467387316---
Traumatic AcidTraumatic acidME709514----
TretinoinRetinoic acidME709450444795C00777--
VanillinVanillinME709443----
Vanillyl alcohol4-Hydroxy-3-methoxybenzenemethanolME70951962348C06317--
Xylenesulfonate-ME70943914756---


Analysis: HILIC POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
10-Nitrolinoleate10-Nitrolinoleic acidME7098035282259C13800--
10-oxo-8-decenoic acid-ME709724----
1,1,6-Trimethyl-1,2-dihydronaphthalene-ME709631----
11-Aminoundecanoic acid11-Aminoundecanoic acidME709642----
(11E,15Z)-9,10,13-trihydroxyoctadeca-11,15-dienoic...-ME709867----
11-Nitro-1-undecene-ME709692----
(+/-)12(13)-DiHOME12,13-DiHOMEME70962510236635---
1,2,3,4-Tetramethyl-1,3-cyclopentadiene-ME709746138163---
1,2-dioleoyl-sn-glycero-3-phospho-N,N-dimethyletha...-ME709658----
1-(2-Furyl)-1-butanone-ME709671----
12-oxo Phytodienoic Acid-ME709662----
1,3,5-Heptatriene-ME709743----
(±)13-HpODE13-HpODEME709622----
1-(3-Hydroxypropanoyl)-1,3,6,8-tetramethyl-1,2,4a,...-ME709720----
1,4a-dimethyl-9-oxo-7-(propan-2-yl)-1,2,3,4,4a,9,1...-ME709634----
1,4-dihydroxyheptadec-16-en-2-yl acetate-ME709638----
15,16-DiHODE15,16-DiHODEME709661----
1,5,7-Trimethyltetralin-ME709781----
1,5-Naphthalenediamine1,5-NaphthalenediamineME70984816720C19463--
17a-Methyl-androstan-3-hydroxyimine-17ß-ol-ME709749----
1,7-Dihydroxy-12-methyl-13-vinyl-2,10-dioxatetracy...-ME709790----
(1E)-N-Hydroxy-4-(methylsulfanyl)-1-butanimine-ME709737----
1-Hexadecanoylpyrrolidine-ME709633----
1-Linoleoyl glycerolMG 18:2ME7097895283469---
1-linoleoyl-sn-glycero-3-phosphoethanolamine-ME709802----
1-Methylimidazoleacetic acid-ME70978075810C05828--
(1R,4aS)-7-(2-Hydroxypropan-2-yl)-1,4a-dimethyl-9-...-ME70977472550682---
(1R,4aS,7S,7aR)-1-Hydroxy-7-methyl-1,4a,5,6,7,7a-h...-ME709686----
(1S)-1,5-Anhydro-1-benzyl-D-galactitol-ME709839----
(1S,4S,5R,9R,13S)-5,9-dimethyl-14-methylidenetetra...-ME709668----
2-(14,15-Epoxyeicosatrienoyl) glycerol-ME70967253481916---
2,2,6,6-Tetramethyl-4-piperidinol-ME70975275471---
2-(2-Furyl)piperidine-ME709763----
2,2'-Iminodipropan-1-ol-ME709866----
2,3-Dinor-8-epi-prostaglandin F2a-ME709703----
2-(3-phenylpropyl)oxolane-ME709613----
2,4,6-Octatriyn-1-ol-ME709805----
2,4,9a-Trimethoxy-3,4a,5-trimethyl-2,4,4a,5,6,7,8,...-ME709681----
2,6-Diamino-4-hexenoic acid-ME709907----
2,6-di-tert-butyl-4-ethylphenol-ME709889----
(2,7-Dimethyloctahydro-1H-cyclopenta[c]pyridin-4-y...-ME709816----
2-Acetyl-4-methylpyridine-ME709756----
2-Amino-4-[(3-aminopropyl)amino]butanoic acid-ME709705----
2-Amino-9,10-epoxy-8-oxodecanoic acid2-Amino-9,10-epoxy-8-oxodecanoic acidME709851----
2-Anisidine-ME7098967000---
2-Butenedioic acid (2Z)-, dioctyl ester-ME709820----
2-Butyl-5-ethyl-4-methyloxazole-ME709873----
2-[(Carboxymethyl)amino]-7-octenoic acid-ME709869----
2'-DeoxycytidineDeoxycytidineME709595----
2-(Diethoxymethyl)furan-ME709611----
(2E,4E,7E)-2,4,7-Decatrienoic acid-ME709742----
(2E,4Z)-Heptadienal-ME709707----
(2E,4Z)-N-Isobutyl-2,4-decadienamide-ME709846----
(2E,4Z)-N-Isobutyl-2,4-octadecadienamide-ME709690----
(2E,6Z)-Nona-2,6-dienal-ME709818----
2-Hexyl-5-methyl-3(2H)-furanone-ME709862----
2-Hydroxy-4,5',8a'-trimethyl-1'-oxo-4-vinyloctahyd...-ME70962857509504---
2-Isocapryloyl-3R-hydroxymethyl-gamma-butyrolacton...-ME709767----
2-MercaptoethanolMercaptoethanolME709880----
2-Methylthiazolidine2-MethylthiazolidineME709836----
2-OxindoleIndolin-2-oneME709871321710C12312--
2-Propionyl-1,4,5,6-tetrahydropyridine-ME709677----
2-Pyrrolidone2-PyrrolidinoneME709894----
(2R,3R,4S,5S,6R)-2-[(3Z)-hex-3-en-1-yloxy]-6-(hydr...-ME709667----
(2S)-2-Amino-4-hexynoic acid-ME709860----
(2S)-2-Amino-8-oxodecanoic acid-ME709630----
(2Z,4Z,6Z)-2,4,6-Nonatrienal-ME709734----
3-[(1S)-2-Cyclohexen-1-yl]-L-alanine-ME709597----
3-[(1S,4R)-4-Hydroxy-2-cyclohexen-1-yl]-L-alanine-ME709797----
3-(3,4-dihydroxyphenyl)propanoic acid3,4-Dihydroxyhydrocinnamic acidME709620----
3,4,5-Trimethoxyphenyl acetate-ME709904----
3-(4-Methyl-3-pentenyl)thiophene3-(4-Methyl-3-pentenyl)thiopheneME709646----
3,4-Methyleneazelaic acid-ME709766----
3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propa...-ME709892----
3-Amino-5-hydroxybenzoic acid3-Amino-5-hydroxybenzoic acidME709733----
3-Buten-1-amine3-Buten-1-amineME709808----
3-Ethylphenol-ME709648----
3-Methyl-1-phenyl-2-butene-ME709772----
3-Methylsulfolene-ME709607----
3-Tropanol-ME709639----
4-[1-Cyclohexyl-2-(2-piperidinyl)ethyl]cyclohexano...-ME709891----
4-(2-Aminopropoxy)-3,5-dimethylphenol-ME709762----
(4E)-2-Amino-3-oxo-4-nonenoic acid-ME709747----
(4E)-3-Hydroxy-2,4-dimethyl-4-heptenamide-ME70987251136348---
(4E)-5-Hydroxy-4-{(2E,4E,6R)-1-hydroxy-6-[(3R,4R,6...-ME709614----
4-Ethyl-2-hydroxy-3-methyl-2-cyclopenten-1-one-ME709651----
4-Ethylbenzaldehyde-ME70973220861---
4-hydroxy-3-[(2E,6E)-4-hydroxy-3,7,11-trimethyldod...-ME709853----
4-Hydroxybenzaldehyde4-HydroxybenzaldehydeME709863126C00633--
4-IndolecarbaldehydeIndole-4-carboxaldehydeME709810333703---
4-Methoxychalcone-ME709659641819---
4-oxododecanedioic acid-ME709900----
4-Vinylcyclohexene-ME709761----
5-(3,4-Dihydroxyphenyl)pentanoic acid-ME709824----
5-(4-Hydroxyphenyl)pentanoic acid-ME709890----
5,5'-Dihydroxy-4,4',8',8'-tetramethyl-4,5-dihydro-...-ME709728----
5,6-DimethylbenzimidazoleDimethylbenzimidazoleME709906675C03114--
5-(6-hydroxy-6-methyloctyl)-2,5-dihydrofuran-2-one-ME709584----
5-Butyloxazole-ME709879----
5-Methyl-2-octyl-3(2H)-furanone-ME709591----
5-Methylcytidine5-MethylcytidineME709656----
5-Methylcytosine5-MethylcytosineME70971665040C02376--
5-methyldeoxycytidine5-MethyldeoxycytidineME709685440055C03592--
5-Pentyl-2(5H)-furanone-ME709640----
5-Pentylresorcinol-ME709664----
6-[(1Z)-1-Propen-1-yl]-2,3,4,5-tetrahydropyridine-ME709717----
6-(Methoxymethyl)-2-(2-methyl-1,3-thiazol-4-yl)pyr...-ME7099132744811---
6-Methoxyquinoline6-MethoxyquinolineME70973914860---
6-Methylnicotinamide-ME70962996351---
6-Methylquinoline6-MethylquinolineME7098777059---
6-Phenylhex-3-en-2-one-ME709878----
(6S,7R)-2-Azaspiro[5.5]undecan-7-ol-ME709751----
7a-Hydroxy-3,6-dimethyl-5,6,7,7a-tetrahydro-1-benz...-ME709842----
7-Isopropyl-4a-methyl-1-methylene-1,2,3,4,4a,9,10,...-ME709876----
7-Octene-3,5-diyn-1-ol-ME709718----
(±)8(9)-EET8,9-EpETrEME709882----
8-Hydroxy-5,6-octadienoic acid-ME709697----
8-(Methylthio)octanenitrile-ME709828----
9-Anthroic acid-ME709887----
9-Nitrooleate9-Nitrooleic acidME70965011645581---
ADB-PINACA-ME70968986280478---
AdenosineAdenosineME70989960961C00212--
AlfuzosinAlfuzosinME7097692092---
(+)-Allopumiliotoxin 267A-ME709702----
alpha-methylstyrene-ME709641----
Alvameline-ME709893----
ARECOLINEArecolineME7096662230C10129--
Atagabalin-ME709700----
Basic Violet 1-ME709911164877---
Benzoxazolone2-BenzoxazololME709609----
Benzyl butyl phthalateBenzyl butyl phthalateME7096752347C14211--
Bethanidine-ME709874----
BilirubinBilirubinME7097455280352C00486--
Bis(2-ethylhexyl) amine-ME7098977791---
Bis(2-ethylhexyl) phthalateBis(2-ethylhexyl)phthalateME7096358343---
Bis(4-ethylbenzylidene)sorbitol-ME7096169866479---
Bis(methylbenzylidene)sorbitol-ME70960690474944---
Bisphenol A diglycidyl ether-ME7097012286C14348--
Brassylic acidTridecanedioic acidME709807----
(-)-BremazocineBremazocineME709682----
butoctamide-ME709669----
Butyl isothiocyanate-ME709775----
C8-HSL-ME709822----
CaffeineCaffeineME7098212519C07481--
(+/-)-Camphoric acid-ME709712----
CaprolactamEpsilon-caprolactamME7096217768C06593--
capuride-ME709813----
carisoprodolCarisoprodolME7098652576C07927--
Cedefingol-ME709858----
cis-fenpropimorph-ME709823----
?-Coniceine-ME709886----
CreatineCreatineME709617586C00300--
CreatinineCreatinineME709583588C00791--
cumidine-ME7098457464---
CY9070000-ME709800----
CyclohexylamineCyclohexylamineME7097117965C00571--
Cyclo(leucylleucine)-ME709905----
CyclopamineCyclopamineME709678----
CYCLO(-SER-TYR)-ME709776----
Cyprodenate-ME709592----
CytidineCytidineME7097406175C00475--
CytosineCytosineME709598597C00380--
deoxyhypusineDeoxyhypusineME709883----
D-(+)-GlucoseGlucoseME7096735793C00293--
Dibenzylamine-ME7097647656---
Dibutyl phthalateDibutyl phthalateME7097363026---
DiethanolamineDiethanolamineME709679----
dihydropyranone-ME709831----
DihydrothymineDihydrothymineME70985493556C00906--
Diisodecyl phthalateDiisodecyl phthalateME70985733599---
DINPDiisononyl phthalateME709615----
Dipropylene glycol dimethyl ether-ME709586----
DL-GlutamineGlutamineME709795738C00303--
DL-HomoserineHomoserineME709757----
DL-TryptophanTryptophanME7095941148C00806--
D-PANTOTHENIC ACIDPantothenic acidME7097966613C00864--
D-(+)-ProlineD-ProlineME7096128988C00763--
(E,E)-2,4-Dodecadienal-ME709619----
Elaeokanine CElaeokanine CME709812----
epi-jasmonic acid-ME709759----
epsilon-Caprolactone-ME70965310401---
ET8750000-ME709799----
ethambutolEthambutolME7098813279C06984--
Ethyl N-[(2-isopropyl-5-methylcyclohexyl)carbonyl]...-ME709827----
etilefrineEtilefrineME7098413306---
Fenfuram-ME70982690590C18833--
GabapentinGabapentinME7096473446---
GlucosamineGlucosamineME709850441477C08349--
GuanethidineGuanethidineME709798----
HexanalCaproaldehydeME709657----
Hexylbenzene-ME709652----
Hippuric acidHippuric acidME709833464C01586--
HistamineHistamineME709832774C00388--
Hopantenic acid-ME709815----
HordenineHordenineME70991468313C06199--
Hypoglycine A-ME7098069081---
Imagabalin-ME709864----
ImidazoleImidazoleME709585----
Irgafos 168-ME70965491601---
Isobutyric acidIsobutyric acidME7097226590C02632--
Isopropyl catecholIsopropylcatecholME709599----
KetamineKetamineME7097533821---
L-(+)-AlanineAlanineME709794----
L-decyline-ME709868----
Leukotriene B4 EthanolamideLTB4 ethanol amideME709695----
LinamarinLinamarinME709898----
LinoleamideLinoleamideME709587----
L-IsoleucineIsoleucineME7096006306C00407--
L-KynurenineKynurenineME709699161166C00328--
L-(-)-MethionineMethionineME7096106137C00073--
L-NorleucineNorleucineME70959321236C01933--
L-(+)-Penicillamine-ME709735----
L-PhenylalaninePhenylalanineME7095906140C00079--
L-Pyroglutamic acidPyroglutamic acidME7097657405C01879--
LQ1825000-ME709782----
L-TyrosineTyrosineME7096246057C00082--
Massoia lactone-ME709834----
m-Cresolm-CresolME709723----
MelamineMelamineME7096987955C08737--
Methyl (2R,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2...-ME709777----
MFCD00025555-ME709910----
Militarinone AMilitarinone AME709655----
ML-236CML 236CME709760----
Monobutyl phthalateMonobutylphthalateME7099088575---
MonooleinMG 18:1ME7096265283468---
Myristamide-ME709888----
N-[(2S,3R,4E)-1-{[4-O-(beta-D-Galactopyranosyl)-be...-ME709618----
N-(3-acetamidopropyl)pyrrolidin-2-oneAcisogaME709837----
N-[(5E)-5-Heptenoyl]glycine-ME709704----
N-(5-Methyl-3-oxohexyl)alanine-ME709817----
N6-Me-AdenosineN6-MethyladenosineME7098951869---
N8-AcetylspermidineN8-AcetylspermidineME709787123689C01029--
N-8-Nonenoylglycine-ME709744----
N-Acetyl-a-D-glucosamine-ME709729----
N-acetyl-L-2-aminoadipic acidN-Acetyl-2-aminoadipic acidME709792----
N-Acetyl-L-leucineN-AcetylleucineME70964470912C02710--
n-Amylbenzene-ME709663----
N-Docosanoylglycine-ME709713----
NicotinamideNiacinamideME709786936C00153--
Nitrosoheptamethyleneimine-ME709755----
nivazol-ME709785----
N-Methylmescaline-ME709843----
N,N-Bis(2-hydroxyethyl)dodecanamideLauroyl diethanolamideME709636----
N,N'-Dicyclohexylurea-ME709811----
N,N-Diethylethanolamine-ME7097847497---
N,N-DimethylanilineN,N-DimethylanilineME709696949C02846--
N,N-DimethylglycineDimethylglycineME709788673C01026--
N,N'-Diphenylguanidine-ME709840----
N-NitrosodiethylamineN-NitrosodiethylamineME7098565921C14422--
N-NonanoylglycineN-NonanoylglycineME709632----
NP-000919-ME709727----
NP-002322-ME709623----
NP-002854-ME709779----
NP-003459-ME709674----
NP-004036-ME709715----
NP-004917-ME709809----
NP-005397-ME709687----
NP-006862-ME709819----
NP-007138-ME709726----
NP-008952-ME709693----
NP-008993-ME709645----
NP-011548-ME709602----
NP-013663-ME709783----
NP-014287-ME709603----
NP-016928-ME709627----
NP-019360-ME709859----
NP-020014-ME709719----
NP-020515-ME709683----
NP-021018-ME709849----
N-Pentacosanoylglycine-ME709902----
N-pentylpantothenamide-ME709912----
n-propylbenzene-ME709714----
N-(tert-Butoxycarbonyl)-L-leucine-ME709605----
N-Tricosanoylglycine-ME709665----
Nudifloramide-ME709608----
N-Vinyl-2-pyrrolidone-ME7097216917C19548--
octadec-9-ynoic acid-ME709588----
Octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)pro...-ME70975416386---
Octyl cyanoacrylate-ME709903----
OleamideOleamideME7096045283387C19670--
OleoylethanolamideOleoyl-EAME7097715283454---
PanthenolPantothenolME7098844678---
Panthenyl ethyl ether-ME709730----
PEG-4-ME709670----
PEG n10-ME70983879689---
PEG n11-ME70987081260---
PEG n12-ME70988581248---
PEG n13-ME70990187168---
PEG n5Pentaethylene glycolME70973162551---
PEG n6-ME70976817472---
PenbutololPenbutololME7097254724---
PHENYLBUTYRIC ACIDPhenylbutyric acidME7097484775---
Phthalic acidPhthalic acidME7096841017C01606--
p-Hydroxybenzalacetone-ME709830----
Pinolenic acid ethyl ester-ME70969435027734---
Pipecolic acidPipecolic acidME709814849---
PiperinePiperineME709688638024C03882--
PivagabinePivagabineME709589----
Pogostone-ME709855----
PPG n4-ME70985291234---
PregabalinPregabalinME7097105486971---
ProlylleucinePro-LeuME709750444109---
Prostaglandin E1PGE1ME7096605280723---
PulegonePulegoneME7096916988---
Pumiliotoxin 251D-ME709643----
PutrescinePutrescineME7098751045C02896--
S-Allyl-L-cysteineS-AllylcysteineME709861----
Sedanolide-ME7098045018391---
Senkyunolide A-ME709793----
SerotoninSerotoninME7098475202C00780--
SorbaldehydeSorbaldehydeME709709----
Sorbic acidSorbic acidME709791643460---
ß,ß-Dimethyl-?-methylene-?-butyrolactone-ME709708----
StyreneStyreneME709738----
(+)-syringaresinol-ME709835443023C10889--
TegaserodTegaserodME709758----
THREO-SPHINGOSINE, (-)--ME709676----
Tiglic acidTiglic acidME709741125468C08279--
tranexamic acidTranexamic acidME709801----
Tranexamic acidTranexamic acidME7097735526---
trans-3-Indoleacrylic acid-ME709596----
trans-p-Coumaraldehyde-ME709844----
Tricine-ME709829----
TriethanolamineTriethanolamineME7097067618---
TriethylamineTriethylamineME709770----
Triethylene glycol monobutyl ether-ME7097788923---
Triisopropanolamine-ME70960124730---
Trimethylamine N-oxideTrimethylamine N-oxideME709649----
tybamate-ME709909----
Urocanic acidUrocanic acidME709637736715C00785--
ValerophenoneValerophenoneME70982566093---
Valproic acidValproic acidME709680----


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
10-oxocapric acid-ME709988----
(±)11-HETE11-HETEME709979----
11(Z),14(Z)-Eicosadienoic acid11Z,14Z-Eicosadienoic acidME7099596439848---
(+/-)12(13)-DiHOME12,13-DiHOMEME70998210236635---
1,2-Benzisothiazolin-3-one1,2-Benzisothiazol-3(2H)-oneME70998517520---
13(S)-HOTrE13S-HOTrEME70999116061072---
14(Z)-Eicosenoic acid-ME7099405282770---
1-heptadecen-4,6-diyn-3,9,10-triolPanaxytriolME709993----
2,6-di-tert-Butylphenol2,6-Ditert-butylphenolME70998431405---
2-Ethylhexanoic acidalpha-Ethylcaproic acidME7099338697---
2-Naphthalenesulfonic acid-ME7099788420C16202--
(2S)-2,3-Dihydroxypropyl pentadecanoate-ME709950----
(3E)-3-Octenedioic acid-ME709958----
3-Hydroxyheptanoic acid-ME709987----
3-oxolauric acid-ME709975----
4-Acetamidobenzoic acid4-Acetamidobenzoic acidME70993919266---
4-Dodecylbenzenesulfonic acid4-Dodecylbenzenesulfonic acidME7099468485---
4-Nitrophenol4-NitrophenolME709989980C00870--
4-Oxoproline4-Oxo-prolineME709980413589C01877--
4-phenolsulfonic acid-ME7099454765C12849--
4-Undecylbenzenesulfonic acid-ME709947----
5-Aminovaleric acid5-Aminopentanoic acidME709925138C00431--
6-Oxohexanoic acid-ME709924----
8-Hydroxyoctanoic acid8-Hydroxyoctanoic acidME709986----
9,10-Dihydroxy-11-(3-pentyl-2-oxiranyl)undecanoic ...-ME709976----
9-Oxononanoic acid9-Oxo-nonanoic acidME709965----
9(Z),11(E)-Conjugated linoleic acid-ME7099155280644C04056--
Acrylic acidAcrylic acidME7099326581C00511--
Adipic acidAdipic acidME709994196C06104--
Adrenic acidAdrenic acidME7099305497181C16527--
a-Eleostearic acid-ME709935----
Arachidonic acidArachidonic acidME709918444899C00219--
Benzoic acidBenzoic acidME709927243C00180--
cis-6-Dodecen-4-olide-ME709990----
Decanoic acidCapric acidME7099532969C01571--
Dihomo-gamma-linolenic acidDihomo-gamma-linolenic acidME7099385280581---
DL-Lactic Acid-ME709917612C01432--
DL-ß-LeucineLeucineME709919----
DL-TryptophanTryptophanME7099281148C00806--
Docosahexaenoic acidDocosahexaenoic acidME709936445580---
Dodecyl sulfateBlasticidin SME7099378778C08031--
(E)-9-Pentadecenoic acid-ME709972----
Ethyl myristateEthyl tetradecanoateME70994331283---
Glutaric acidGlutaric acidME709929743C00489--
Heptanoic acidHeptylic acidME7099518094C17714--
hexahydro-2-oxo-1h-thieno(3,4-d)imidazole-4-pentan...-ME709977----
Hexanoic acidCaproic acidME7099488892C01585--
HexanoylglycineHexanoylglycineME70995499463---
HydrochlorothiazideHydrochlorothiazideME7099213639---
Indoxyl sulfateIndoxyl sulfateME70996210258---
Isobutyric acidIsobutyric acidME7099666590C02632--
Lauric acidLauric acidME7099563893C02679--
?-Linolenic AcidOctadecatrienoic acidME709942----
L-PhenylalaninePhenylalanineME7099266140C00079--
L-(+)-Tartaric acidTartaric acidME709961444305---
Margaric acidMargaric acidME709970----
Mono(2-ethylhexyl) phthalate (MEHP)Monoethylhexyl phthalic acidME70994920393C03343--
Myristoleic acidMyristoleic acidME709971----
Myristyl sulfate-ME7099675248---
N-NonanoylglycineN-NonanoylglycineME709964----
Nonanoic acidPelargonic acidME7099318158C01601--
NP-008993-ME709981----
NP-011548-ME709960----
N-UndecanoylglycineN-UndecanoylglycineME709952----
Oleic AcidOleic acidME709916----
Palmitic acidPalmitic acidME709922985---
Palmitoleic acidPalmitoleic acidME709920445638C08362--
p-Cresylsulfate-ME709944----
Pentadecanoic acidPentadecylic acidME70995713849---
PhenanthrenePhenanthreneME709968----
PHENYLBUTYRIC ACIDPhenylbutyric acidME7099554775---
PivagabinePivagabineME709934----
Salicylic acidSalicylic acidME709992338C00805--
Stearic acidStearic acidME7099235281---
SuccinylacetoneSuccinylacetoneME709983----
TaurineTaurineME7099631123C00245--
trans-10-Heptadecenoic acid-ME7099695312434---
TraumatinTraumatinME709941----
Undecanoic acidUndecylic acidME7099748180C17715--
VanillinVanillinME709973----


  logo