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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
12-AMINO-DODECANOIC ACID12-Aminododecanoic acidME422164--15.559-
12-HYDROXYDODECANOIC ACID12-Hydroxy lauric acidME422165--17.988-
1,7-DIMETHYLGUANOSINE1,7-DimethylguanosineME422163--4.372-
1-AMINOCYCLOPROPANECARBOXYLIC ACID1-Aminocyclopropanecarboxylic acidME422166--0.960-
1-METHYLADENOSINE1-MethyladenosineME422167--3.608-
2-ACETYLPYRROLIDINE2-AcetylpyrrolidineME422168--5.109-
KETO-PANTOYLLACTONE2-DehydropantolactoneME42226339-3.953-
2-HYDROXY-3-METHYLBUTYRIC ACID2-Hydroxy-3-methylbutyric acidME422169--3.436-
OXOGLUTARIC ACID2-Oxoglutaric acidME422293--0.929-
2-PIPERIDINONE2-PiperidinoneME422171--3.040-
ALLOPREGNANOLONE3alpha-Hydroxy-5alpha-pregnan-20-oneME422180--23.954-
3-METHOXYTYROSINE3-MethoxytyrosineME422172--2.271-
2-KETOBUTYRIC ACID3-Methyl pyruvic acidME422170--0.700-
4-PYRIDOXIC ACID4-Pyridoxic acidME422174--2.110-
5-HYDROXY-L-TRYPTOPHAN5-Hydroxy-tryptophanME422175--1.919-
ACETAMINOPHENAcetaminophenME422176--3.589-
ACETOACETIC ACIDAcetoacetic acidME422177--1.242-
ADENINEAdenineME422179--0.815-
AZELAIC ACIDAzelaic acidME422182--11.611-
BILIRUBINBilirubinME422183--24.062-
BILIVERDINBiliverdinME422184--24.052-
DI(2-ETHYLHEXYL)PHTHALATEBis(2-ethylhexyl)phthalateME422233--24.036-
C16 SPHINGANINEC16 SphinganineME422187--17.692-
CAFFEINECaffeineME422188--6.661-
FA(10:0)Capric acidME422238--11.117-
FA(6:0)Caproic acidME422241--4.302-
FA(8:0)Caprylic acidME422242--10.155-
DECANOYLCARNITINECAR 10:0ME422206--16.043-
CAR(10:1)CAR 10:1ME422189--14.668-
CAR(10:2)CAR 10:2ME422190--11.472-
CAR(10:3)CAR 10:3ME422191--11.564-
DODECANOYLCARNITINECAR 12:0ME422236--18.689-
CAR(14:0)CAR 14:0ME422192--20.670-
CAR(14:1)CAR 14:1ME422193--19.737-
CAR(16:0)CAR 16:0ME422194--22.012-
CAR(16:2)CAR 16:2ME422195--20.319-
CAR(17:0)CAR 17:0ME422196--22.267-
OLEOYLCARNITINECAR 18:1ME422291--22.201-
CAR(18:2)CAR 18:2ME422197--21.734-
CAR(20:1)CAR 20:1ME422198--22.599-
CAR(20:2)CAR 20:2ME422199--22.372-
CAR(20:3)CAR 20:3ME42220087076457-23.919-
ISOBUTYRYLCARNITINECAR 3:0;2MeME422186--3.300-
BUTYRYLCARNITINECAR 4:0ME422185--3.443-
ISOVALERYLCARNITINECAR 4:0;3MeME422261--5.119-
VALERYLCARNITINECAR 5:0ME422328--5.246-
CAR(5:1)CAR 5:1ME422201--4.731-
HEXANOYLCARNITINECAR 6:0ME422251--7.729-
L-OCTANOYLCARNITINECAR 8:0ME422273--12.403-
CAR(9:0)CAR 9:0ME422202--13.530-
GLUTARYLCARNITINECAR DC5:0ME422248--2.095-
4-HYDROXY-L-PROLINEcis-4-HydroxyprolineME422173--1.961-
CITRIC ACIDCitric acidME422203--1.037-
CITRULLINECitrullineME422204--0.673-
CREATININECreatinineME422205--0.727-
DG(16:0/16:0/0:0)DG 16:0/16:0/0:0ME422207--27.452-
DG(24:0)DG 24:0ME422208--24.414-
DG(30:0)DG 30:0ME422209--26.341-
DG(30:1)DG 30:1ME422210--25.694-
DG(32:1)DG 32:1ME422211--26.561-
DG(32:2)DG 32:2ME422212--25.929-
DG(33:1)DG 33:1ME422213--26.944-
DG(33:2)DG 33:2ME422214--26.358-
DG(34:0)DG 34:0ME422215--29.041-
DG(34:1)DG 34:1ME422216--27.773-
DG(34:2)DG 34:2ME422217--26.915-
DG(35:1)DG 35:1ME422218--28.517-
DG(35:2)DG 35:2ME422219--27.369-
DG(35:3)DG 35:3ME422220--26.598-
DG(36:1)DG 36:1ME422221--29.451-
DG(36:2)DG 36:2ME422222--28.070-
DG(36:3)DG 36:3ME422223--27.155-
DG(36:4)DG 36:4ME422224--26.382-
DG(37:3)DG 37:3ME422225--27.812-
DG(38:3)DG 38:3ME422226--28.524-
DG(38:4)DG 38:4ME422227--27.525-
DG(38:5)DG 38:5ME422228--27.023-
DG(38:6)DG 38:6ME422229--26.332-
DG(40:5)DG 40:5ME422230--28.096-
FUMARIC ACIDFumaric acidME422244--1.034-
GAMMA-BUTYROLACTONEgamma-ButyrolactoneME422245--1.538-
L-GAMMA-GLUTAMYL-L-ISOLEUCINEgamma-GlutamylisoleucineME422265--4.943-
L-GAMMA-GLUTAMYL-L-LEUCINEgamma-GlutamylleucineME422266--5.238-
GLUCONIC ACIDGluconic acidME422246--0.661-
D-GLUCOSEGlucoseME422231--0.714-
D-GLUCURONIC ACIDGlucuronic acidME422232--0.670-
GLUTAMYLPHENYLALANINEGlu-PheME422247--5.745-
GLYCOCHENODEOXYCHOLIC ACIDGlycochenodeoxycholic acidME422249--21.707-
LITHOCHOLIC ACID GLYCINE CONJUGATEGlycolithocholic acidME422269--21.531-
GUANINEGuanineME422250--0.959-
FA(12:0(OH))Hydroxydodecanoic acidME422239--18.883-
HYDROXYPROPIONIC ACIDHydroxypropionic acidME422252--0.965-
HYPOXANTHINEHypoxanthineME422253--1.090-
ISOLEUCYL-ISOLEUCINEIle-IleME422259--5.109-
ISOLEUCYL-VALINEIle-ValME422260--5.101-
INDOLEIndoleME422254--0.615-
INDOLE-3-METHYL ACETATEIndole-3-methyl acetateME422255--11.271-
INOSINEInosineME422256--2.094-
ISOBUTYRIC ACIDIsobutyric acidME422257--1.348-
ISOCITRIC ACIDIsocitric acidME422258--0.928-
L-ISOLEUCINEIsoleucineME422268--1.631-
KETOLEUCINEKetoleucineME422262--4.076-
L-KYNURENINEKynurenineME422270--2.471-
LANOSTERINLanosterolME422264--23.341-
L-GULONOLACTONEL-GulonolactoneME422267--0.680-
LYSOPC(14:0)LPC 14:0ME422283--22.443-
LPC(16:0)LPC 16:0ME422274--23.089-
LPC(18:2)LPC 18:2ME422275--22.920-
LPC(18:3)LPC 18:3ME422276--22.596-
LYSOPC(20:0)LPC 20:0ME422284--23.805-
LPC(20:3)LPC 20:3ME422277--23.119-
LPC(20:4)LPC 20:4ME422278--22.924-
L-LYSINELysineME422271--0.500-
MALIC ACIDMalic acidME422285--0.723-
L-METHIONINEMethionineME422272--0.958-
MONOMYRISTINMG 14:0ME42228779050-22.977-
MG(18:1)MG 18:1ME422286--23.511-
ACETYLGLYCINEN-AcetylglycineME422178--0.811-
N-ACETYLNEURAMINIC ACIDN-Acetylneuraminic acidME422288--0.902-
NIACINAMIDENiacinamideME422289--1.111-
OLEAMIDEOleamideME422290--23.409-
PC(30:0)PC 30:0ME422294--25.085-
PC(32:0)PC 32:0ME422295--25.720-
PC(32:1)PC 32:1ME422296--25.211-
PC(32:2)PC 32:2ME422297--24.848-
PC(33:4)PC 33:4ME422298--25.315-
PC(34:2)PC 34:2ME422299--25.418-
PC(34:3)PC 34:3ME422300--25.059-
PC(35:4)PC 35:4ME422301--26.050-
PC(36:2)PC 36:2ME422302--26.145-
PC(36:3)PC 36:3ME422303--25.576-
PC(36:4)PC 36:4ME422304--25.325-
PC(36:5)PC 36:5ME422305--25.024-
PC(38:3)PC 38:3ME422306--26.444-
PC(38:4)PC 38:4ME422307--26.065-
PC(38:5)PC 38:5ME422308--25.480-
PC(38:6)PC 38:6ME422309--25.263-
PC(40:4)PC 40:4ME422310--26.790-
PC(40:5)PC 40:5ME422311--26.468-
PIPECOLIC ACIDPipecolic acidME422312--0.893-
PREGNENOLONEPregnenoloneME422313--20.415-
PROGESTERONEProgesteroneME422314--20.542-
L-PROLINEProlineME422279--0.659-
PURINEPurineME422315--1.658-
PYROGLUTAMIC ACIDPyroglutamic acidME422316--1.098-
RAFFINOSERaffinoseME422317--0.668-
RETINOIC ACIDRetinoic acidME422318--23.308-
D-RIBOSERiboseME422237--0.665-
SEBACIC ACIDSebacic acidME422319--13.862-
SERINYL-LEUCINESer-LeuME422320--2.978-
SM(D18:1/24:0)SM 18:1;O2/24:0ME422321--29.196-
SPHINGANINESphinganineME422322--21.626-
SPHINGOSINESphingosineME422323--21.215-
TAUROCHOLIC ACIDTaurocholic acidME422324--19.781-
THYROXINEThyroxineME422325--17.142-
L-TRYPTOPHANTryptophanME422280--4.172-
L-TYROSINETyrosineME422281--1.312-
URACILUracilME422326--1.368-
URIC ACIDUric acidME422327--1.016-
L-VALINEValineME422282--0.837-
(2E)-OCTENOYLCARNITINE-ME422162--10.260-
AMINO FATTY ACIDS (C8H17NO2)-ME422181--7.000-
DICARBOXYLIC ACIDS (C7H12O4)-ME422234--7.521-
DL-LACTIC ACID-ME422235--0.854-
FA(4:0(OH))-ME422240--1.544-
FA(8:1(Ke))-ME422243--3.269-
O-PALMITOLEOYLCARNITINE-ME422292--21.184-


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
1,2,3-PROPANETRICARBOXYLIC ACID1,2,3-Propanetricarboxylic acidME422329--1.345-
1-METHYLXANTHINE1-MethylxanthineME422330--2.825-
3-(2-HYDROXYPHENYL)PROPANOIC ACID3-(2-Hydroxyphenyl)propanoic acidME422331--7.826-
3-METHYL-2-OXOVALERIC ACID3-Methyl-2-oxovaleric acidME422332--4.874-
4-HYDROXYBENZOIC ACID4-Hydroxybenzoic acidME422333--8.967-
4-NITROPHENOL4-NitrophenolME422335--7.730-
ADIPIC ACIDAdipic acidME422336--4.159-
ALPHA-LINOLENIC ACIDalpha-Linolenic acidME422337--23.329-
ARACHIDIC ACIDArachidic acidME422338--24.533-
FA(20:0)Arachidic acidME422410--24.162-
ARACHIDONIC ACIDArachidonic acidME422339--23.498-
FA(20:4)Arachidonic acidME422413--23.373-
BEHENIC ACIDBehenic acidME422340--25.128-
FA(22:0)Behenic acidME422416--24.222-
Cer(d32:1)Cer 32:1;O2ME422344--24.871-
Cer(d34:0)Cer 34:0;O2ME422345--25.717-
Cer(d40:1)Cer 40:1;O2ME422346--28.888-
Cer(d41:2)Cer 41:2;O2ME422347--28.564-
Cer(d42:2)Cer 42:2;O2ME422348--29.114-
FA(26:0)Cerotic acidME422429--26.991-
HEXACOSANOIC ACIDCerotic acidME422444--26.250-
CHOLIC ACIDCholic acidME422349--21.461-
4-HYDROXYPROLINEcis-4-HydroxyprolineME422334--1.541-
CIS-ACONITIC ACIDcis-Aconitic acidME422350--1.172-
ERUCIC ACIDcis-Erucic acidME422382--24.613-
CITRACONIC ACIDCitraconic acidME422351--0.874-
CITRAMALIC ACIDCitramalic acidME422352--1.219-
CORTISOLCortisolME422353--13.706-
HYDROCORTISONECortisolME422446--14.734-
CORTISONECortisoneME422354--14.291-
DEHYDROASCORBIC ACIDDehydroascorbic acidME422355--0.805-
DEHYDROEPIANDROSTERONE SULFATEDehydroepiandrosterone sulfateME422356--16.374-
DEOXYCHOLIC ACIDDeoxycholic acidME422357--22.598-
DG(34:3)DG 34:3ME422358--26.276-
DG(34:5)DG 34:5ME422359--25.441-
DG(36:6)DG 36:6ME422360--25.597-
DG(40:8)DG 40:8ME422361--26.315-
FA(22:2)Docosadienoic acidME422417--24.282-
DOCOSAHEXAENOIC ACIDDocosahexaenoic acidME422379--23.502-
FA(22:5)Docosapentaenoic acidME422419--23.686-
FA(22:4)Docosatetraenoic acidME422418--23.811-
FA(20:2)Eicosadienoic acidME422411--23.888-
FA(20:5)Eicosapentaenoic acidME422414--23.319-
FA(20:3)Eicosatrienoic acidME422412--23.676-
EICOSENOIC ACIDEicosenoic acidME422381--24.152-
GLYCOCHOLIC ACIDGlycocholic acidME422441--19.964-
FA(21:3)Heneicosatrienoic acidME422415--23.166-
FA(17:1)Heptadecenoic acidME422401--23.589-
FA(26:2)Hexacosadienoic acidME422431--25.158-
FA(26:5)Hexacosapentaenoic acidME422433--24.299-
FA(26:4)Hexacosatetraenoic acidME422432--24.571-
FA(26:1)Hexacosenoic acidME422430--25.657-
FA(16:2)Hexadecadienoic acidME422398--23.147-
FA(16:3)Hexadecatrienoic acidME422399--22.957-
FA(16:1)Hexadecenoic acidME422397--23.585-
HIPPURIC ACIDHippuric acidME422445--5.463-
FA(10:0(OH))Hydroxydecanoic acidME422383--18.272-
FA(26:0(OH))Hydroxyhexacosanoic acidME422428--24.085-
FA(18:0(OH))Hydroxyoctadecanoic acidME422403--23.002-
FA(25:0(OH))Hydroxypentacosanoic acidME422427--23.925-
FA(15:0(OH))Hydroxypentadecanoic acidME422393--21.686-
HYDROXYPHENYLLACTIC ACIDHydroxyphenyllactic acidME422448--4.428-
FA(24:0(OH))Hydroxytetracosanoic acidME422422--25.031-
FA(14:0(OH))Hydroxytetradecanoic acidME422388--20.637-
FA(23:0(OH))Hydroxytricosanoic acidME422420--23.643-
HYODEOXYCHOLIC ACIDHyodeoxycholic acidME422449--23.314-
IDPIDPME422450--0.791-
INDOLEACETIC ACIDIndoleacetic acidME422451--9.248-
ITACONIC ACIDItaconic acidME422452--0.935-
LANTHIONINELanthionineME422453102950-0.665-
FA(12:0)Lauric acidME422386--22.637-
FA(24:0)Lignoceric acidME422423--25.403-
TETRACOSANOIC ACIDLignoceric acidME422490--25.910-
LINOLEIC ACIDLinoleic acidME422454--23.537-
LPC(16:1)LPC 16:1ME422455--22.701-
LYSOPE(18:0/0:0)LPE 18:0/0:0ME422458--23.398-
LPE(18:2)LPE 18:2ME422456--22.952-
MALONIC ACIDMalonic acidME422459--0.708-
FA(17:0)Margaric acidME422400--23.693-
HEPTADECANOIC ACIDMargaric acidME422443--23.814-
METHYLMALONIC ACIDMethylmalonic acidME422460--1.237-
MG(18:2)MG 18:2ME422461--23.295-
MONOETHYLHEXYL PHTHALIC ACIDMonoethylhexyl phthalic acidME422462--21.081-
FA(14:0)Myristic acidME422389--23.278-
MYRISTOLEIC ACIDMyristoleic acidME422463--22.974-
N-ACETYLLEUCINEN-AcetylleucineME422464--7.586-
N-ACETYL-L-PHENYLALANINEN-AcetylphenylalanineME422465--8.512-
NERVONIC ACIDNervonic acidME422466--25.204-
OLEOYL GLYCINEN-Oleoyl glycineME422468--27.280-
FA(19:1)Nonadecenoic acidME422409--23.947-
FA(19:0)Nonadecylic acidME422408--24.289-
FA(18:4)Octadecatetraenoic acidME422407--23.119-
FA(18:1)Octadecenoic acidME422406--22.220-
OLEIC ACIDOleic acidME422467--23.770-
FA(16:0)Palmitic acidME422396--25.614-
PALMITIC ACIDPalmitic acidME422469--23.653-
PALMITOLEIC ACIDPalmitoleic acidME422470--23.400-
PANTOTHENIC ACIDPantothenic acidME422471--3.869-
PARACETAMOL SULFATEParacetamol sulfateME422472--5.950-
PC(10:0/10:0)PC 10:0/10:0ME422473--23.227-
PC(18:0/16:0)PC 18:0/16:0ME422474--26.728-
FA(9:0)Pelargonic acidME422439--23.682-
FA(15:0)Pentadecylic acidME422394--23.487-
PHENOLPhenolME422475--3.467-
L-PHENYLALANINEPhenylalanineME422457--2.837-
PHTHALIC ACIDPhthalic acidME422476--4.458-
PIMELIC ACIDPimelic acidME422477--6.487-
PROTOCATECHUIC ACIDProtocatechuic acidME422478--5.013-
PYROCATECHOLPyrocatecholME422479--2.832-
PYRUVIC ACIDPyruvic acidME422480--1.060-
D-RIBOSE 5-PHOSPHATERibose 5-phosphateME422380--0.795-
SM(d32:0)SM 32:0;O2ME422481--24.781-
SM(d32:1)SM 32:1;O2ME422482--24.588-
SM(d32:2)SM 32:2;O2ME422483--24.285-
SM(d33:1)SM 33:1;O2ME422484--25.077-
SM(d34:1)SM 34:1;O2ME422485--25.075-
SM(d35:1)SM 35:1;O2ME422486--25.275-
STEARIC ACIDStearic acidME422487--24.071-
SUBERIC ACIDSuberic acidME422488--9.114-
SUCCINIC ACIDSuccinic acidME422489--1.326-
FA(24:2)Tetracosadienoic acidME422424--24.778-
FA(24:6)Tetracosahexaenoic acidME422426--23.762-
FA(24:5)Tetracosapentaenoic acidME422425--23.945-
FA(14:2)Tetradecadienoic acidME422392--22.541-
FA(14:1)Tetradecenoic acidME422391--22.898-
THEOPHYLLINETheophyllineME422491--5.139-
TRANS-ACONITIC ACIDtrans-Aconitic acidME422492--1.002-
FERULIC ACIDtrans-Ferulic acidME422440--6.539-
TRICOSANOIC ACIDTricosylic acidME422493--25.493-
TRIDECANOIC ACIDTridecylic acidME422494--22.941-
FA(11:1)Undecenoic acidME422384--17.555-
URIDINEUridineME422495--1.312-
UROCANIC ACIDUrocanic acidME422496--5.929-
VANILLYLMANDELIC ACIDVanillylmandelic acidME422497--1.802-
XANTHINEXanthineME422498--1.280-
BRANCHED FATTY ACIDS (C23H46O2)-ME422341--25.077-
BRANCHED FATTY ACIDS (C25H46O2)-ME422342--24.867-
BRANCHED FATTY ACIDS (C27H54O3)-ME422343--24.253-
DICARBOXYLIC ACIDS (C10H18O4)-ME422362--13.880-
DICARBOXYLIC ACIDS (C11H20O4)-ME422363--15.831-
DICARBOXYLIC ACIDS (C12H20O4)-ME422364--18.532-
DICARBOXYLIC ACIDS (C12H22O4)-ME422365--17.501-
DICARBOXYLIC ACIDS (C13H24O4)-ME422366--18.943-
DICARBOXYLIC ACIDS (C14H26O4)-ME422367--19.644-
DICARBOXYLIC ACIDS (C16H30O4)-ME422368--22.112-
DICARBOXYLIC ACIDS (C18H32O4)-ME422369--22.508-
DICARBOXYLIC ACIDS (C18H34O4)-ME422370--22.710-
DICARBOXYLIC ACIDS (C20H38O4)-ME422371--23.654-
DICARBOXYLIC ACIDS (C21H40O4)-ME422372--23.929-
DICARBOXYLIC ACIDS (C24H46O4)-ME422373--24.096-
DICARBOXYLIC ACIDS (C5H8O4)-ME422374--1.140-
DICARBOXYLIC ACIDS (C6H10O4)-ME422375--4.159-
DICARBOXYLIC ACIDS (C8H12O4)-ME422376--9.185-
DICARBOXYLIC ACIDS (C8H14O4)-ME422377--10.170-
DICARBOXYLIC ACIDS (C9H16O4)-ME422378--11.626-
FA(12:0(Ke))-ME422385--19.093-
FA(14:0(Ke))-ME422387--21.852-
FA(14:1(Ke))-ME422390--20.699-
FA(16:0(Ke))-ME422395--22.037-
FA(18:0(OH)) #2-ME422402--23.659-
FA(18:1(Ke))-ME422405--22.391-
FA(18:1(Ke)) #2-ME422404--22.965-
FA(24:0(Ke))-ME422421--24.543-
FA(5:0(Ke))-ME422434--2.415-
FA(5:0(OH))-ME422435--2.836-
FA(6:0(OH))-ME422436--6.198-
FA(7:0(OH))-ME422437--10.940-
FA(9:0(OH))-ME422438--16.345-
HEPTADECANOIC ACID #2-ME422442--23.870-
HYDROXY FATTY ACIDS (C18H34O3)-ME422447--22.675-


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