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Analysis: Normal phase POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
135.036@6.09, provisional ID = Homocysteine-ME594607--6.09-
1-Methyladenosine1-MethyladenosineME59460927476-9.43-
1-Methylnicotinamide1-Methyl nicotinamideME594608457-20.3-
208.0863@5.23, provisional ID = Kynurenine-ME594605--5.23-
299.2813@1.17, provisional ID = SPB 18:1;O2-ME594604--1.17-
2-Aminoadipic Acidalpha-Aminoadipic acidME594606469-8-
303.2543@1.19, provisional ID = Arachidonamide-ME594601--1.19-
323.2824@1.13, provisional ID = NAE 18:2-ME594600--1.13-
325.2973@1.13, provisional ID = NAE 18:1-ME594599--1.13-
366.2388@1.2, provisional ID = FA 21:4;O3 or ST 21...-ME594598--1.2-
367.2674@7.75, provisional ID = CAR 14:2-ME594597--7.75-
3-Methylhistamine3-MethylhistamineME59460369520-20.29-
3-Methylhistidine3-MethylhistidineME59460264969-9.87-
437.2841@5.28, provisional ID = LPE O-16:1-ME594593--5.28-
439.3363@7.96, provisional ID = CAR 18:2;O-ME594592--7.96-
441.355@7.97, provisional ID = CAR 18:1-0H-ME594591--7.97-
463.2019@7.22, provisional ID = 4-Hydroxynonenal G...-ME594590--7.22-
4-Aminobutyric Acid4-Aminopentanoic acidME594596--10.1-
4-Guanidinobutyric Acid4-Guanidinobutanoic acidME594595500-9.14-
4-Imidazoleacetic AcidImidazoleacetic acidME59459496215-7.42-
525.2863@5.31, provisional ID = LPE 22:6-ME594587--5.31-
538.3788@7.87, provisional ID = PC O-20:0-ME594586--7.87-
553.3163@6.27, provisional ID = LPE 24:6-ME594585--6.27-
563.3552@5.86, provisional ID = PE 23:1-ME594584--5.86-
565.3713@5.59, provisional ID = PC 20:0-ME594583--5.59-
5-Aminopentanoic Acid5-Aminopentanoic acidME594589--11.1-
5'-Methylthioadenosine5'-MethylthioadenosineME594588--1.77-
635.4472@4.79, provisional ID = PE 28:0-ME594582--4.79-
711.4895@4.09, provisional ID = PE 34:4-ME594581--4.09-
741.5249@3.97, provisional ID = PE 36:3-ME594580--3.97-
757.4841@4.03, provisional ID = PE 38:9-ME594579--4.03-
757.5637@4.42, provisional ID = PE 37:2-ME594578--4.42-
785.5@3.68, provisional ID = PE 40:9-ME594577--3.68-
835.5359@4.22, provisional ID = PE 44:12-ME594576--4.22-
851.555@3.96, provisional ID = PS 41:5-ME594575--3.96-
AdenineAdenineME594574190-3.07-
AdenosineAdenosineME59457360961-2.56-
AlanineAlanineME5945725950-7.31-
ArginineArginineME5945716322-19.7-
Argininosuccinic AcidArgininosuccinic acidME59457016950-7.87-
BetaineBetaineME594569247-8.87-
BilirubinBilirubinME5945685280352-1.07-
CAR 12:0CAR 12:0ME594567--7.95-
CAR 14:1CAR 14:1ME594566--7.68-
CAR 16:0CAR 16:0ME594565--7.56-
CAR 16:0;O-ME594564--7.95-
CAR 16:1CAR 16:1ME594563--7.58-
CAR 16:1;O-ME594562--7.97-
CAR 18:0CAR 18:0ME594561--7.4-
CAR 18:1CAR 18:1ME594560--7.39-
CAR 18:2CAR 18:2ME594559--7.46-
CAR 18:3CAR 18:3ME594558--7.5-
CAR 2:0CAR 2:0ME594557--11.58-
CAR 3:0CAR 3:0ME594556--10.8-
CAR 4:0CAR 4:0ME594555--10.07-
CAR 4:1;O2CAR DC4:0ME594554--10.95-
CAR 5:0CAR 5:0ME594553--9.53-
CAR 6:0CAR 6:0ME594552--9.08-
CarnitineCarnitineME59455110917-12.05-
CholineCholineME594550305-20.29-
CitrullineCitrullineME5945499750-9.59-
CreatinineCreatinineME594548588-5.09-
Cysteineglutathione DisulfideCysteine-glutathione disulfideME59454753477713-7.93-
CytidineCytidineME5945466175-3.56-
Cytidine diphosphate choline-ME594545--10.65-
Deoxycarnitine3-DehydroxycarnitineME594544134-14.96-
DimethylarginineDimethylarginineME594543123831-20.2-
Glycerophosphocholinesn-Glycero-3-phosphocholineME594542--12.26-
GSSGOxidized glutathioneME59454111215652-9.14-
Guanidinosuccinic AcidGuanidinosuccinic acidME59454097856-7.74-
GuanineGuanineME594539764-2.93-
GuanosineGuanosineME5945386802-2.91-
HistamineHistamineME594537774-20.51-
HistidineHistidineME5945366274-9.11-
HypotaurineHypotaurineME594535107812-7.72-
HypoxanthineHypoxanthineME594534790-2.48-
InosineInosineME5945336021-2.51-
L-Monomethylarginine-ME594532--19.82-
LPC 16:0LPC 16:0ME594531--8.02-
LPC 16:1LPC 16:1ME594530--7.96-
LPC 18:0LPC 18:0ME594529--7.95-
LPC 18:1LPC 18:1ME594528--7.98-
LPC 18:2LPC 18:2ME594527--8-
LPC 18:3LPC 18:3ME594526--8-
LPC 20:0LPC 20:0ME594525--7.82-
LPC 20:1LPC 20:1ME594524--7.89-
LPE 16:0LPE 16:0ME594523--5.49-
LPE 16:1LPE 16:1ME594522--5.53-
LPE 18:0LPE 18:0ME594521--5.39-
LPE 18:1LPE 18:1ME594520--5.41-
LPE 18:2LPE 18:2ME594519--5.46-
LPE 20:3LPE 20:3ME594518--5.38-
LysineLysineME5945175962-15.95-
MethionineMethionineME5945166137-5.86-
N1-AcetylspermidineN1-AcetylspermidineME594515496-20.35-
NicotinamideNiacinamideME594514936-1.77-
OrnithineOrnithineME5945136262-15.83-
PC 34:2PC 34:2ME594512--6.62-
PC 36:2PC 36:2ME594511--6.63-
PC 36:4PC 36:4ME594510--6.46-
PC O-36:4PC O-36:4ME59450970698779-6.56-
PE 32:0PE 32:0ME594508--4.15-
PE 32:1PE 32:1ME594507--4.17-
PE 32:2PE 32:2ME594506--4.08-
PE 33:1PE 33:1ME594505--4.18-
PE 33:2PE 33:2ME594504--4.1-
PE 34:0PE 34:0ME594503--4.18-
PE 34:1PE 34:1ME594502--4.2-
PE 34:2PE 34:2ME594501--4.12-
PE 34:3PE 34:3ME594500--4.07-
PE 35:1PE 35:1ME594499--4.1-
PE 35:2PE 35:2ME594498--4.14-
PE 36:1PE 36:1ME594497--4.12-
PE 36:2PE 36:2ME594496--4.12-
PE 36:4PE 36:4ME594495--3.95-
PE 36:5PE 36:5ME594494--3.93-
PE 37:4PE 37:4ME594493--3.9-
PE 38:4PE 38:4ME594492--3.93-
PE 38:5PE 38:5ME594491--3.89-
PE 38:6PE 38:6ME594490--3.89-
PE 38:7PE 38:7ME594489--3.88-
PE 40:4PE 40:4ME594488--4.29-
PE 40:5PE 40:5ME594487--3.89-
PE 40:6PE 40:6ME594486--3.86-
PE 40:7PE 40:7ME594485--3.81-
PE 42:6PE 42:6ME594484--4.6-
PE O-36:5PE O-36:5ME594483--3.81-
PE O-38:7PE O-38:7ME594482--3.78-
PhosphocholineCholine phosphateME5944811014-16.12-
Pipecolinic AcidPipecolic acidME594480736316-9.61-
Proline BetaineProline betaineME594479115244-9.11-
SaccharopineSaccharopineME594477160556-11.15-
S-AdenosylmethionineS-AdenosylmethionineME594478--17.3-
SM 36:1;O2SM 36:1;O2ME594476--7.66-
SM 36:2;O2SM 36:2;O2ME594475--7.49-
SM d34:0SM 34:0;O2ME594474--7.64-
SM d34:1SM 34:1;O2ME594473--7.55-
ST 21:3;O5ST 21:3;O5ME594472--1.3-
ST 21:4;O5ST 21:4;O5ME594471--1.19-
SuccinoadenosineSuccinyladenosineME59447020849086-7.99-
ThiamineThiamineME594469--20.25-
TrimethyllysineN-6-TrimethyllysineME594468440121-19.86-
TyramineTyramineME5944675610-5.68-
UreaUreaME5944661176-2.55-
Uric AcidUric acidME5944651175-2.51-
UridineUridineME5944646029-1.64-
XanthineXanthineME5944631188-1.86-


Analysis: Normal phase NEGATIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
100.0159@6.61, provisional ID = Succinic Anhydride-ME594805--6.61-
116.0839@1.28, provisional ID = FA 6:0-ME594804--1.28-
119.9889@3.19, provisional ID = Mercaptopyruvic Ac...-ME594803--3.19-
122.0369@1.22, provisional ID = 3-Hydroxybenzaldeh...-ME594802--1.22-
128.0584@7.62, provisional ID = 5,6-Dihydrothymine-ME594801--7.62-
130.0627@1.2, provisional ID = Mevalolactone-ME594800--1.2-
136.053@1.21, provisional ID = Phenylacetic Acid-ME594799--1.21-
144.1152@1.18, provisional ID = FA 8:0-ME594798--1.18-
153.0098@7.06, provisional ID = 3-Sulfinoalanine-ME594797--7.06-
156.1151@1.17, provisional ID = FA 9:1-ME594796--1.17-
159.0708@7.49, provisional ID = Indole-3-Acetaldeh...-ME594795--7.49-
164.047@1.24, provisional ID = Phenylpyruvic Acid-ME594794--1.24-
167.0274@4.08, provisional ID = Quinolinic Acid-ME594793--4.08-
168.0416@1.21, provisional ID = Homogentisic Acid-ME594792--1.21-
169.0047@4.86, provisional ID = Cysteic Acid-ME594791--4.86-
172.1466@1.15, provisional ID = FA 10:0-ME594790--1.15-
173.0517@2.01, provisional ID = Cinchonic Acid-ME594789--2.01-
184.0734@1.29, provisional ID = 4-Hydroxy-3-Methox...-ME594788--1.29-
184.1464@1.15, provisional ID = FA 11:1-ME594787--1.15-
188.105@6.27, provisional ID = FA 9:1;O2-ME594786--6.27-
197.0033@7.65, provisional ID = Selenomethionine-ME594785--7.65-
197.0603@4.55, provisional ID = Dopa-ME594784--4.55-
198.1621@1.12, provisional ID = FA 12:1-ME594783--1.12-
200.178@1.14, provisional ID = FA 12:0-ME594778--1.14-
214.1935@1.13, provisional ID = FA 13:0-ME594777--1.13-
226.1931@1.12, provisional ID = FA 14:1-ME594776--1.12-
230.1883@1.18, provisional ID = FA 13:0;O-ME594775--1.18-
240.2092@1.09, provisional ID = FA 15:1-ME594774--1.09-
244.2037@1.18, provisional ID = FA 14:0;O-ME594773--1.18-
268.2028@1.15, provisional ID = FA 16:2;O-ME594772--1.15-
270.2561@1.11, provisional ID = FA 17:0-ME594771--1.11-
274.2402@1.17, provisional ID = 2-Fluoropalmitic A...-ME594770--1.17-
278.2248@1.11, provisional ID = FA 18:3-ME594769--1.11-
296.1846@1.15, provisional ID = FA 20:8-ME594768--1.15-
296.2352@1.15, provisional ID = FA 18:2;O-ME594767--1.15-
298.2511@1.14, provisional ID = FA 18:1;O-ME594766--1.14-
2-Aminoisobutyric AcidAminoisobutyric acidME5947826119-6.92-
2-Hydroxybutyric Acid2-Hydroxybutyric acidME594781--2.08-
2-Hydroxyphenylacetic Acid2-Hydroxyphenylacetic acidME59478011970-1.15-
2-Methylcitric Acid2-Methylcitric acidME594779439681-8-
300.2075@1.08, provisional ID = 5,8,11-Eicosatriyn...-ME594760--1.08-
302.2444@1.19, provisional ID = MG O-14:1;O-ME594759--1.19-
306.2544@1.09, provisional ID = FA 20:3-ME594758--1.09-
308.0302@8.03, provisional ID = dUMP-ME594757--8.03-
308.271@1.1, provisional ID = FA 20:2-ME594756--1.1-
312.2293@1.17, provisional ID = FA 18:2;O2-ME594755--1.17-
314.0604@8.14, provisional ID = N-FormyGAR (FGAR)-ME594754--8.14-
324.3029@1.05, provisional ID = FA 21:1-ME594753--1.05-
334.226@1.15, provisional ID = 14,15-Dehydro-Leuko...-ME594752--1.15-
339.994@13.7, provisional ID = Fructose 2,6-Bispho...-ME594751--13.7-
346.2143@1.29, provisional ID = ST 21:3;O4-ME594750--1.29-
348.2052@1.18, provisional ID = FA 24:10-ME594749--1.18-
352.3328@1.04, provisional ID = FA 23:1-ME594748--1.04-
356.2914@1.15, provisional ID = FA 21:1;O2 or WE 2...-ME594747--1.15-
358.1116@6.22, provisional ID = Lactobionic Acid-ME594746--6.22-
361.2565@1.18, provisional ID = NA 22:5;O2 or NAE ...-ME594745--1.18-
381.2608@1.1, provisional ID = Sphinganine-1-phosp...-ME594744--1.1-
391.2473@1.07, provisional ID = 4-Hydroxyphenylret...-ME594743--1.07-
391.3009@1.13, provisional ID = NA 24:4;O2-ME594742--1.13-
3-Aminoisobutyric Acid3-Aminoisobutanoic acidME59476564956-7.7-
3-Hydroxyanthranilic Acid3-Hydroxyanthranilic acidME59476486-1.82-
3-Hydroxybutanoic Acid3-Hydroxybutyric acidME594763441-3.1-
3-Hydroxymethylglutaric Acid3-Hydroxymethylglutaric acidME59476210329583-6.6-
3-Phosphoglyceric Acid3-Phosphoglyceric acidME594761--9.68-
404.2182@1.05, provisional ID = ST 23:4;O6-ME594740--1.05-
425.3934@1.08, provisional ID = C8 Ceramide-ME594739--1.08-
426.18@1.22, provisional ID = Win 55,212-2-ME594738--1.22-
428.3505@1.15, provisional ID = Cholesteryl Acetat...-ME594737--1.15-
4-Pyridoxic Acid4-Pyridoxic acidME5947416723-1.48-
504.185@7.23, provisional ID = Raffinose-ME594734--7.23-
524.4425@1.12, provisional ID = Retinyl Palmitate-ME594733--1.12-
526.4679@1.14, provisional ID = DG(29:0)-ME594732--1.14-
582.2521@3.34, provisional ID = Biliverdin-ME594731--3.34-
5-Hydroxyisouric Acid5-Hydroxyisouric acidME594736--1.55-
5-OxoprolinePyroglutamic acidME594735--5.56-
624.5716@1.11, provisional ID = Cholesteryl Palmit...-ME594730--1.11-
633.2111@5.58, provisional ID = 3'-Sialyllactose-ME594729--5.58-
72.0211@2.17, provisional ID = Methylglyoxal-ME594728--2.17-
731.4973@2.12, provisional ID = PS 32:2-ME594727--2.12-
733.5018@2, provisional ID = PS 32:1-ME594726--2-
759.5059@2.36, provisional ID = PS 34:2-ME594725--2.36-
76.016@3.26, provisional ID = Glycolic Acid-ME594724--3.26-
789.5278@3.72, provisional ID = PE O-40:8;O-ME594723--3.72-
Acetoacetic AcidAcetoacetic acidME5947226971017-2.98-
AcetylcysteineN-AcetylcysteineME594721--3.21-
Acetylglutamic AcidN-Acetyl-mannosamineME594720--7.85-
ADPAdenosineME5947196022-9.84-
ADP-RiboseADP-riboseME594718--8.06-
AllantoinAllantoinME594717204-1.72-
AMPAMPME5947166083-8.93-
Ascorbic AcidVitamin CME59471554670067-2.21-
AsparagineAsparagineME5947146267-7.44-
Aspartic AcidAspartic acidME5947135960-7.57-
ATPATPME59471244224003-12.64-
Cholesterol SulfateCholesterol sulfateME59471165076-0.75-
Citric AcidCitric acidME594710311-8.18-
Dehydroascorbic AcidL-Dehydroascorbic acidME594709835-1.37-
DG 32:0DG 32:0ME594708--1.17-
Dihydrobiopterin4a-Carbinolamine tetrahydrobiopterinME594707--3.76-
Dihydroorotic AcidDihydroorotic acidME594706648-3.6-
ErgothioneineErgothioneineME5947053032311-7.91-
ErythroseErythroseME59470494176-3-
FA 14:0Myristic acidME594703--1.13-
FA 16:0Palmitic acidME594702--1.12-
FA 16:1Hexadecenoic acidME594701--1.12-
FA 17:1Heptadecenoic acidME594700--1.1-
FA 18:0Stearic acidME594699--1.11-
FA 18:1Octadecenoic acidME594698--1.1-
FA 18:2Linoleic acidME594697--1.11-
FA 18:3Octadecatrienoic acidME594696--1.12-
FA 18:4Octadecatetraenoic acidME594695--1.12-
FA 19:0Nonadecylic acidME594694--1.1-
FA 20:0Arachidic acidME594693--1.1-
FA 20:1Eicosenoic acidME594692--1.09-
FA 20:2Eicosadienoic acidME594691--1.1-
FA 20:4Arachidonic acidME594690--1.09-
FA 21:0Heneicosylic acidME594689--1.06-
FA 22:0Behenic acidME594688--1.1-
FA 22:4Docosatetraenoic acidME594687--1.09-
FA 22:5Docosapentaenoic acidME594686--1.09-
FA 23:0Tricosylic acidME594685--1.08-
FA 24:0Lignoceric acidME594684--1.07-
FA 26:1;O2-ME594683--1.13-
Flavin Adenine DinucleotideFADME594682--7.98-
Fructose 6-PhosphateFructose 6-phosphateME59468169507-9.11-
Galacturonic AcidGalacturonic acidME594680445929-5.42-
GlucosamineGlucosamineME594679439213-6.48-
GlucoseGlucoseME5946785793-3-
Glucose 6-PhosphateGlucose 6-phosphateME5946775958-13.54-
Glutamic AcidGlutamic acidME59467633032-7.7-
GlutamineGlutamineME5946755961-7.62-
GlutathioneGlutathioneME594674--7.63-
Glycerophosphoinositolsn-Glycero-3-phosphoinositolME594673--6.7-
Glycerophosphoserinesn-Glycero-3-phosphoserineME594672--7.48-
GlycineGlycineME594671750-7.7-
Indoxylsulfuric acidIndoxyl sulfateME594670--0.77-
IsoleucineIsoleucineME594669791-5.98-
Lactic AcidLactic acidME594668612-2.64-
LactoseLactoseME594667294-4.24-
LeucineLeucineME5946666106-5.77-
Malic AcidMalic acidME594665525-7.81-
Myo-InositolMyo-inositolME594664892-4.8-
N-Acetylaspartic AcidN-Acetylaspartic acidME59466365065-7.54-
N-AcetylmannosamineN-Acetyl-mannosamineME594662439281-6-
N-Acetylneuraminic AcidN-Acetylneuraminic acidME594661439197-6.17-
NADHNADHME59466021604869-6.22-
Nicotinamide MononucleotideNicotinamide ribotideME59465914180-9.19-
Nicotinic AcidNicotinic acidME594658--1.67-
O-PhosphoethanolaminePhosphoethanolamineME594657--12.39-
Ophthalmic AcidOphthalmic acidME5946567018721-7.84-
Oxoglutaric AcidOxoglutaric acidME59465551-7.83-
Pantothenic AcidPantothenic acidME594654988-3.87-
PhenylalaninePhenylalanineME5946536140-5.43-
PI 32:0PI 32:0ME594652--4.12-
PI 32:1PI 32:1ME594651--4.12-
PI 34:0PI 34:0ME594650--4.18-
PI 34:1PI 34:1ME594649--4.15-
PI 34:2PI 34:2ME594648--2.53-
ProlineProlineME594647145742-7.51-
PS 32:0PS 32:0ME594646--1.97-
PS 34:0PS 34:0ME594645--3.79-
PS 34:1PS 34:1ME594644--2.18-
PS 38:3PS 38:3ME594643--4.15-
PS 38:4PS 38:4ME594642--4.19-
PS 38:5PS 38:5ME594641--4.08-
PS 38:6PS 38:6ME594640--4.16-
PS 40:5PS 40:5ME594639--4.07-
PS 40:6PS 40:6ME594638--4.11-
PS 40:8PS 40:8ME594637--4.06-
PS 42:10PS 42:10ME594636--4.15-
PterinPterinME59463573000-2.51-
Pyrrole-2-Carboxylic AcidPyrrole-2-carboxylic acidME59463412473-1.67-
Pyruvic acidPyruvic acidME594633--1.36-
S-AdenosylhomocysteineS-AdenosylhomocysteineME594632--7.61-
SerineSerineME5946305951-7.18-
S-LactoylglutathioneS-LactoylglutathioneME594631119450-7.51-
SorbitolSorbitolME5946295780-3.42-
Stachyose HydrateStachyoseME594628439531-6.43-
Succinic AcidSuccinic acidME5946271110-6.62-
Succinylaminoimidazole carboxamide riboside-ME594626--7.77-
SucroseSucroseME5946255988-5.6-
Sulfite-ME5946241099-2.44-
TaurineTaurineME5946231123-4.46-
Taurodeoxycholic AcidTaurodeoxycholic acidME594622--0.79-
Taurolithocholic AcidTaurolithocholic acidME594621439763-0.77-
Thiosulfuric Acid-ME594620--8.1-
ThreonineThreonineME5946196288-6.89-
ThymidineThymidineME594618--1.53-
TryptophanTryptophanME5946176305-5.18-
TyrosineTyrosineME5946166057-5.56-
UDPUDPME5946156031-7.98-
UDP-GlucoseUDP-glucoseME59461453477679-7.98-
UDP-N-AcetylglucosamineUDP-N-acetylglucosamineME594613445675-7.95-
UMPUMPME5946126030-8.28-
Urocanic AcidUrocanic acidME594611736715-2.32-
ValineValineME5946101182-6.47-


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