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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-Methylxanthine1-MethylxanthineME634112-C163581.120161-
2-Aminomucote-ME634058-C003220.7095807-
3-Methyldioxyindole3-MethyldioxyindoleME634049-C058341.762277-
3-Sulfino-L-alanine3-Sulfino-alanineME634045-C006060.7070231-
4-Acetamidobutanoate4-Acetamidobutanoic acidME634039-C029460.7017526-
4-Imidazolone-5-propanoate4-Imidazolone-5-propionic acidME634109-C036800.6987821-
5-Guanidino-2-oxopentanoate2-OxoarginineME634035-C037710.7417704-
5-Hydroxyindoleacetate5-Hydroxyindoleacetic acidME634048-C056351.261607-
5-Hydroxyisourate5-Hydroxyisouric acidME634022-C118210.6856924-
5-OxoprolinePyroglutamic acidME634025-C018790.6969548-
8-Methoxykynurete-ME634059-C058301.810785-
AcetylcarnitineCAR 2:0ME634064-HMDB00002010.7091627-
AdenineAdenineME634018-C001470.7338234-
AdenosineAdenosineME634017-C002120.9056617-
AllantoateAllantoic acidME634021-C004990.6403657-
Anthranilate2-Aminobenzoic acidME634056-C001080.7075785-
Arachidonyl carnitineCAR 20:4ME634103-HMDB00064552.4385-
Arachidyl carnitineCAR 20:0ME634100-HMDB00064602.846769-
Asymmetric dimethyl arginineDimethylarginineME634033-C036260.6829484-
BilirubinBilirubinME634107-C004861.929518-
BiliverdinBiliverdinME634106-C005001.996499-
ButyrylcarnitineCAR 4:0ME634066-HMDB00020131.558154-
CaffeineCaffeineME634113-C074811.762733-
CarnosineCarnosineME634034-C003860.6579108-
Cervonyl carnitineCAR 22:6ME634101-HMDB00065103.247421-
CreatineCreatineME634037-C003000.6926473-
CreatinineCreatinineME634038-C007910.6903187-
DecanoylcarnitineCAR 10:0ME634077-HMDB00006511.986911-
D-GlucosamineGlucosamineME634032-C003290.7573672-
DiethanolamineDiethanolamineME634061-C067720.689442-
DimethylglycineDimethylglycineME634027-C010260.6982512-
Dimethylheptanoyl carnitineCAR 7:0;2Me,6MeME634074-HMDB00063201.889744-
Dimethylnonoyl carnitine-ME634078-HMDB00062022.016355-
DodecanoylcarnitineCAR 12:0ME634081-HMDB00022502.544364-
DodecenoylcarnitineCAR 12:1ME634080-HMDB00133262.156984-
Gamma-linolenyl carnitinegamma-Linolenyl carnitineME634095-HMDB00063183.072593-
glycineGlycineME634004-C000370.696449-
g-Oxalo-crotote-ME634057-C034530.7252541-
Heptadecanoyl carnitineCAR 17:0ME634092-HMDB00062102.470115-
HexadecadienoylcarnitineCAR 16:2ME634104-HMDB00133342.908078-
HexadecenoylcarnitineCAR 16:0ME634089-HMDB00132073.44066-
HexanoylcarnitineCAR 6:0ME634070-HMDB00007051.781802-
HexenoylcarnitineCAR 6:1ME634069-HMDB00131611.77574-
Hydroxydecanoyl carnitineCAR 10:0;OHME634079-HMDB00616361.852122-
Hydroxydodecanoyl carnitineCAR 12:0;OHME634083-HMDB00616381.965731-
Hydroxyhexadecanoyl carnitineCAR 16:0;OHME634093-HMDB00616423.22541-
HydroxyhexadecenoylcarnitineCAR 16:1;OHME634091-HMDB00133332.721848-
HydroxyoctadecenoylcarnitineCAR 18:1;OHME634099-HMDB00133393.381475-
Hydroxyoctanoyl carnitineCAR 8:0;OHME634076-HMDB00616341.777047-
Hydroxytetradecanoyl carnitineCAR 14:0;OHME634088-HMDB00616402.516538-
HydroxytetradecenoylcarnitineCAR 14:1;OHME634086-HMDB00133302.087305-
Hydroxyundecanoyl carnitineCAR 10:0;OHME634082-HMDB00616371.867206-
HypotaurineHypotaurineME634044-C005190.7045771-
HypoxanthineHypoxanthineME634019-C002620.7833512-
IndoleIndoleME634050-C004631.723582-
Indole-3-acetateIndoleacetic acidME634051-C009541.868166-
IndoxylIndoxylME634052-C056581.823513-
Kynurenic acidKynurenic acidME634055-C017171.780446-
KynurenineKynurenineME634054-C003281.247485-
L-1-Pyrroline-3-hydroxy-5-carboxylate-ME634042-C042810.9006798-
L-alanineAlanineME633997-C000410.6894616-
L-arginineArginineME633998-C000620.6580484-
L-asparagineAsparagineME633999-C001520.7001029-
L-aspartateAspartic acidME634000-C000490.720399-
L-CitrullineCitrullineME634029-C003270.6906725-
L-CysteateCysteic acidME634046-C005060.6037756-
L-cysteineCysteineME634001-C000970.700775-
L-cystineCystineME634016-C004910.7055169-
L-glutamateGlutamic acidME634002-C000250.6970667-
L-glutamineGlutamineME634003-C000640.6961851-
L-histidineHistidineME634005-C001350.6356379-
L-HomocysteineHomocysteineME634026-C001550.7192472-
Linoelaidyl carnitineCAR 18:2(9E,12E)ME634096-HMDB00064613.586252-
L-leucineLeucineME634006-C001230.8234196-
L-lysineLysineME634007-C000470.6248515-
L-methionineMethionineME634008-C000730.7169002-
L-Methionine S-oxideMethionine sulfoxideME634047-C029890.8591872-
L-phenylalaninePhenylalanineME634009-C000791.199372-
L-prolineProlineME634010-C001480.6992943-
L-serineSerineME634011-C000650.6937205-
L-threonineThreonineME634012-C001880.6944706-
L-Tryptophamide-ME634053-C009771.739771-
L-tryptophanTryptophanME634013-C000781.719916-
L-tyrosineTyrosineME634014-C000820.7346248-
L-valineValineME634015-C001830.7127898-
MethylmalonylcarnitineCAR DC3:0;2MeME634071-HMDB00131330.7564021-
N-Acetyl-L-glutamateN-Acetylglutamic acidME634115-C006241.854342-
N-Acetyl-L-ornithineN-AcetylornithineME634040-C004370.7053686-
NicotimideNiacinamideME634023-C001530.8470407-
OctadecenylcarnitineCAR 18:1ME634097-HMDB00133382.061977-
OctanoylcarnitineCAR 8:0ME634073-HMDB00007911.86391-
OctenoylcarnitineCAR 8:1ME634072-HMDB00133241.818865-
OrnithineOrnithineME634028-C016020.6242961-
PalmitoylcarnitineCAR 16:0ME634090-HMDB00002222.203361-
PentadecanoylcarnitineCAR 15:0ME634087-HMDB00625173.478756-
phenyllactate (PLA)Phenyllactic acidME634110-C056071.906482-
PhosphatePhosphoric acidME634024-C000090.779631-
PhosphocreatinePhosphocreatineME634036-C023050.7662995-
Phosphodimethyl-ethanolamineN,N-Dimethylethanolamine phosphateME634063-C134820.6978632-
PimelylcarnitineCAR DC7:0ME634075-HMDB00133281.74492-
PropionylcarnitineCAR 3:0ME634065-HMDB00008240.8079266-
RiboflavinRiboflavinME634114-C002551.740249-
SerotoninSerotoninME634060-C007800.9905966-
SpermidineSpermidineME634030-C003150.6258916-
SpermineSpermineME634031-C007500.6201852-
SphingosineSphingosineME634105-C003192.66913-
Stearidonyl carnitine-ME634094-HMDB00064632.757905-
StearoylcarnitineCAR 18:0ME634098-HMDB00008483.102711-
TaurineTaurineME634043-C002450.7199693-
Tetracosatetraenoyl carnitine-ME634102-HMDB00601582.440003-
TetradecanoylcarnitineCAR 14:0ME634085-HMDB00050663.246308-
TetradecenoylcarnitineCAR 14:1ME634084-HMDB00625882.781676-
TheobromineTheobromineME634111-C074801.720218-
TiglylcarnitineCAR 4:1;2MeME634067-HMDB023661.752271-
trans-4-Hydroxy-L-prolinetrans-4-HydroxyprolineME634041-C011570.6941764-
TriethanolamineTriethanolamineME634062-C067710.6798533-
trimethylamineoxideTrimethylamine N-oxideME634108-C011040.6910763-
ValerylcarnitineCAR 5:0ME634068-HMDB00131281.745132-
XanthineXanthineME634020-C003850.6190669-


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
1-4-beta-D-Xylan-ME634156-C023520.6724609-
2-3-Bisphosphoglycerate-ME634133-C033392.249605-
2-3-Dinor-8-iso prostaglandin F2alpha-ME634200-C147941.721116-
2/3-Phospho-D-glycerate2-Phosphoglyceric acidME634134-C006310.5619521-
2-Hydroxyglutarate2-Hydroxyglutaric acidME634149-C026300.5669137-
2-Oxoglutarate2-Oxoglutaric acidME634145-C000260.5600109-
3alpha-7alpha-12alpha-Trihydroxy-5beta-cholate-ME634186-C006951.778233-
4-Pyridoxate4-Pyridoxic acidME634129-C008470.6977901-
(7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaeno...DPAME634185-C165132.535646-
(8Z-11Z-14Z)-Icosatrienoic acidDihomo-gamma-linolenic acidME634184-C032422.670597-
AcetoacetateAcetoacetic acidME634167-C001640.6771261-
ADPADPME634117-C000080.6675246-
AllochenodeoxycholateAllochenodeoxycholic acidME634191-C176642.027366-
AMPAMPME634118-C000200.6117043-
AscorbateVitamin CME634151-C000720.5871093-
ATPATPME634116-C000021.376262-
Beta Hydroxybutyrate3-Hydroxybutyric acidME634168-C010890.6340662-
CitrateCitric acidME634144-C001580.5580856-
cresol-ME634202-C014670.6818269-
D-Arabitol/Xylitol/Ribitol-ME634143-C019040.6810902-
Decanoic acid (caprate)Capric acidME634170-C015712.090841-
DehydroascorbateL-Dehydroascorbic acidME634152-C054220.5618798-
D-Glucorote-ME634155-C001910.6045597-
D-GlucoseGlucoseME634131-C000310.6733726-
D-Glyceraldehyde 3-phosphate/Glycerone phosphateGlyceraldehyde 3-phosphateME634132-C001180.7044759-
DiphosphatePyrophosphateME634130-C000130.5993698-
Docosahexaenoic acidDocosahexaenoic acidME634182-C064292.431896-
Dodecanedioic acidDodecanedioic acidME634183-C026781.720637-
Dodecanoic acidLauric acidME634171-C026792.294503-
D-RhamnoseRhamnoseME634142-C016840.6898572-
D-RiboseRiboseME634141-C001210.6675702-
Eicosapentaenoic acidEicosapentaenoic acidME634181-C064282.370543-
Eicosatetraenoic acidEicosatetraenoic acidME634180-C002192.515529-
FumarateFumaric acidME634147-C001220.5713418-
GDPGDPME634120-C000350.5772262-
Glycerol 3-phosphatesn-Glycero-3-phosphateME634165-C000930.6211577-
GlycocholateGlycocholic acidME634187-C019211.737329-
Glycodeoxycholate/Glychenodeoxycholate-ME634190-C054641.748489-
GMPGMPME634121-C001440.6311278-
GTPGTPME634119-C000441.270943-
HETEHETEME634193-C048051.974851-
Hexadecanoic acidPalmitic acidME634173-C002492.864654-
Hexadecenoic acidHexadecenoic acidME634176-C083622.561171-
HODEHODEME634192-C147622.160989-
HPETE/Leukotriene B4 (isobars)-ME634194-C148202.539769-
IMPIMPME634124-C001300.5369532-
IndolepyruvateIndolepyruvateME634162-C003310.7386766-
InosineInosineME634125-C002940.6300656-
Itacote-ME634150-C004900.563634-
LactateLactic acidME634137-C014320.6166431-
MalateMalic acidME634148-C001490.5687523-
Maltose/Sucrose-ME634138-C002080.6806859-
MaltotrioseMaltotrioseME634139-C018350.6824384-
Mannitol/Sorbitol/Glucitol/Iditol-ME634140-C003920.6932993-
Mercaptopyruvate3-Mercaptopyruvic acidME634158-C009570.689375-
N-Acetylneuramite-ME634154-C002700.6131305-
Octadecadienoic acidOctadecadienoic acidME634178-C015952.60687-
Octadecanoic acidStearic acidME634174-C015303.352611-
Octadecatrienoic acidOctadecatrienoic acidME634179-C064272.430573-
Octadecenoic acidOctadecenoic acidME634177-C007122.893918-
Octanoic acid (caprylate)Caprylic acidME634169-C064231.7414-
PantothenolPantothenolME634157-C008640.6460866-
PhosphoenolpyruvatePhosphoenolpyruvic acidME634135-C000743.05658-
PhosphoethanolaminePhosphoethanolamineME634166-C003460.6223668-
Picolinic acidPicolinic acidME634163-C101640.6115599-
pipecolatePipecolic acidME634203-C004080.6988364-
Propiote-ME634153-C001630.6479798-
Prostaglandin A2/B2-ME634195-C059531.756207-
Prostaglandin D2/Thromboxane A2 (isobars)-ME634196-C006962.864727-
Prostaglandin E3/D3 (isobars)-ME634198-C138022.418223-
Prostaglandin F2alpha/beta/D1 (isobars)-ME634197-C006391.738069-
Prostaglandin G2PGG2ME634199-C059561.874659-
PyridoxalPyridoxalME634128-C002500.6552172-
PyruvatePyruvic acidME634136-C000220.6372188-
(R)-S-LactoylglutathioneS-LactoylglutathioneME634161-C034511.744505-
(S)(+)-AllantoinAllantoinME634126-C023500.6724952-
sn-glycero-3-Phosphoethanolaminesn-Glycero-3-phosphoethanolamineME634164-C012330.6643003-
Sphingosine 1-phosphateSphingosine 1-phosphateME634201-C061241.813919-
SucciteSuccinic acidME634146-C000420.5612794-
Taurochenodeoxycholate/Tauroursodeoxycholate-ME634189-C054651.750558-
TaurocholateTaurocholic acidME634188-C051221.739283-
Tetradecanoic acidMyristic acidME634172-C064242.533743-
Tetradecenoic acidTetradecenoic acidME634175-C083222.342627-
ThiocysteineThiocysteineME634159-C019620.6450881-
Thiosulfate-ME634160-C003200.5640066-
UDPUDPME634122-C000151.269487-
UMPUMPME634123-C001050.582014-
UrateUric acidME634127-C003660.6290481-


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