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Analysis: ESI positive ion mode

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
1-AMINOCYCLOPROPANE-1-CARBOXYLATE1-Aminocyclopropanecarboxylic acidME702585535C012340.75102.0552
2-AMINOPHENOL2-AminophenolME702584491C019871.88110.0605
2-QUINOLINECARBOXYLIC ACIDQuinaldic acidME7025837124C063257.06174.0533
3,4-DIHYDROXY-L-PHENYLALANINEDOPAME7025826047C003552.33198.076
3-AMINOISOBUTANOATE3-Aminoisobutanoic acidME70258164956C051450.99104.0707
3-METHYL-2-OXINDOLE3-MethyloxindoleME702580150923C023668.67148.076
3-UREIDOPROPIONATEUreidopropionic acidME702579111C026421.18133.0611
4-ACETAMIDOBUTANOATE4-Acetamidobutanoic acidME70257818189C029463.49168.0638
4-AMINOBUTANOATEgamma-Aminobutyric acidME702577119C003340.81104.0709
4-GUANIDINOBUTANOATE4-Guanidinobutanoic acidME702576500C010351.62146.0924
4-HYDROXY-L-PHENYLGLYCINE4-HydroxyphenylglycineME70257536143C123230.74168.0658
4-HYDROXYPROLINEcis-4-HydroxyprolineME70257411137200C043970.74132.0656
5,6-DIHYDROURACILDihydrouracilME702573649C004291.36115.0505
5-METHYLCYTOSINE HYDROCLORIDE5-MethylcytosineME70257265040C023761.12126.0664
5-OXO-L-PROLINEPyroglutamic acidME7025717405C018791.85130.0504
6C-SUGAR ALCOHOL-ME702570--0.72205.0687
6-DEOXY-HEXOSE-ME702569840-0.83187.0579
Acetaminophen/ParacetamolAcetaminophenME7025681983C068047.12152.07
ALANINE/SARCOSINEAlanine/SarcosineME702567--0.7390.0551
ALDO/KETO-HEXOSEHexoseME702566--0.72203.053
ALDOPENTOSEAldopentoseME702565--0.78173.0426
ALLANTOINAllantoinME702564204C015510.81159.0517
ASPARTATEAspartic acidME7025635960C000490.82134.045
BETAINEBetaineME702562247C007190.81118.0865
CITRATECitric acidME702561311C001581.94215.0165
CITRULLINECitrullineME7025609750C003270.78176.1034
CREATINECreatineME702559586C003000.9132.0771
CREATININECreatinineME702558588C007910.92114.0666
D-(+)-GALACTOSAMINEGalactosamineME70255724154-0.72202.0692
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONEGluconic acid/GulonolactoneME702556--0.76219.0479
GLUCOSAMINE/MANNOSAMINE-ME702555--0.75180.0865
GLYCINEGlycineME702554750C000370.7876.0396
GUANINEGuanineME702553764C002421.55152.0564
HEXOSE-6-PHOSPHATEHexose 6-phosphateME702552208C029650.76261.0373
HEXOSE-DISACCHARIDEHexose disaccharideME702551--0.8365.1051
HIPPURATEHippuric acidME702550464C015867.26180.0637
HISTAMINEHistamineME702549774C003880.71112.0873
HYPOXANTHINEHypoxanthineME702548790C002622.06137.0463
ISOCITRIC ACIDIsocitric acidME7025471198C003111.11215.0151
IsoleucineIsoleucineME7025466306C004072.18132.1023
L-ARGININEArginineME7025456322C000620.71175.119
L-ASPARAGINEAsparagineME7025446267C001520.71133.061
L-CARNITINECarnitineME702543288-0.93162.1126
L-CYSTEIC ACIDCysteic acidME70254272886C005060.73170.0119
LEUCINELeucineME702541857C001232.47132.1023
L-GLUTAMINEGlutamineME7025405961C000640.73147.0766
L-HISTIDINEHistidineME7025396274C001350.7156.0769
L-METHIONINEMethionineME7025386137C000731.43150.0588
L-PROLINEProlineME702537145742C001480.85116.0709
L-SERINESerineME7025365951C000650.74106.0501
L-TYROSINETyrosineME7025356057C000823.38182.0812
L-VALINE/5-AMINOPENTANOATE/L-NORVALINE-ME702534--1.11118.0865
LysoPC (16:0)LPC 16:0ME702533460602C0423013.64496.3419
LysoPC (16:1)LPC 16:1ME702532--12.87494.3242
LysoPC (18:0)LPC 18:0ME702531--14.78524.3716
LysoPE (18:1)LPE 18:1ME7025309547071-13.68480.3098
METHYL BETA-D-GALACTOSIDEMethyl beta-D-galactosideME70252994214C036191.01217.0689
METHYL INDOLE-3-ACETATEIndole-3-methyl acetateME70252874706-10.55190.0867
N-ACETYL-DL-SERINEN-AcetylserineME702526352294-1.14148.0606
N-ACETYLGLYCINEN-AcetylglycineME70252510972-1.2140.0314
N-ACETYL-HEXOSAMINEN-AcetylhexosamineME702524--0.77244.0797
N-ACETYL-L-ALANINEN-AcetylalanineME70252388064-2.24154.0478
N-ACETYL-L-ASPARTIC ACIDN-Acetylaspartic acidME70252265065C010421.68176.0557
N-ACETYLPUTRESCINEN-AcetylputrescineME702521122356C027141.11131.1181
N-AMIDINO-L-ASPARTATEGuanidinosuccinic acidME702520439918C031391.03176.067
NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINEN-6-TrimethyllysineME702519440120C037930.72189.1596
N-FORMYLGLYCINEN-FormylglycineME70251875606-0.99104.0344
NICOTINAMIDENiacinamideME702517936C001531.63123.0555
N-METHYL-D-ASPARTIC ACIDN-Methyl-D-aspartic acidME70251622880C122690.76148.0607
N(PAI)-METHYL-L-HISTIDINE3-MethylhistidineME70252764969C011520.73170.0928
O-Acetyl-L-SerineO-AcetylserineME70251599478C009790.77148.0425
Pantothenic AcidPantothenic acidME702514988C008646.62220.1167
PHENETHYLAMINEPhenylethylamineME7025131001C053326.8122.0966
PhenylalaninePhenylalanineME7025126140C000796.17166.0862
Phenylalanine-HCOOH-ME702511--6.18120.0808
PHOSPHOCHOLINECholine phosphateME7025101014-0.96184.0724
PIPECOLATE/L-PIPECOLIC ACIDPipecolic acidME702509439227C004081.29130.0864
(R)-MALATED-Malic acidME70258692824C004971.1157.0105
SUCCINATESuccinic acidME7025081110C000422.31141.0162
TAURINETaurineME7025071123C002450.72126.0221
THREONINE/HOMOSERINEThreonine/HomoserineME702506--0.73120.0659
THYMINEThymineME7025051135C001783.3127.0504
TRANS-CINNAMATEtrans-Cinnamic acidME702504444539C004239.77149.0597
TryptophanTryptophanME7025036305C000787.63205.0978
Tryptophan-NH3TryptophanME702502--7.63188.0708
TYRAMINETyramineME7025015610C004834.45138.0917
URACILUracilME7025001174C001061.42113.0348
URATEUric acidME7024991175C003661.87169.0362
URIDINEUridineME7024986029C002992.87267.0582
UROCANATEUrocanic acidME702497736715C007852139.0504


Analysis: ESI/Orbitrap Negative ion mode

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
2',4'-DIHYDROXYACETOPHENONE2',4'-DihydroxyacetophenoneME7026586990C036639.44151.0398
3-(2-HYDROXYPHENYL)PROPANOATE3-(2-Hydroxyphenyl)propanoic acidME702657873C011988.73165.0553
3-HYDROXYPHENYLACETATE3-Hydroxyphenylacetic acidME70265612122C055937.46151.0397
3-METHYL-2-OXOVALERIC ACID3-Methyl-2-oxovaleric acidME70265547C034656.92129.0553
3-SULFINO-L-ALANINE3-Sulfino-alanineME7026541549098C006060.83152.0016
4-HYDROXYBENZALDEHYDE4-HydroxybenzaldehydeME702653126C006337.83121.0295
4-Hydroxybenzenesulfonic Acid4-Hydroxybenzenesulfonic acidME7026524765C128497.04172.9914
4-METHYL-2-OXO-PENTANOIC ACIDKetoleucineME70265170C002337.22129.0553
5-AMINOLEVULINIC ACID5-Amino-levulinic acidME702650137C004301.16130.0508
5-OXO-L-PROLINEPyroglutamic acidME7026497405C018791.84128.035
ALDOPENTOSEAldopentoseME702648--0.83149.0451
ALLANTOINAllantoinME702647204C015510.81157.0362
ALPHA-HYDROXYISOBUTYRIC ACID2-Hydroxyisobutyric acidME70264611671-2.31103.0394
Arachidonic Acid (20:4)Arachidonic acidME702645444899C0021915.99303.2334
ASPARTATEAspartic acidME7026445960C000490.93132.0299
C12H22O11-DISACCHARIDE-(6C/6C; GLC-GLC/GLC-FRC/GAL...-ME702643--0.85341.1089
C6H12O6-HEXOSE/KETOSE/INOSITOLHexoseME702642--0.76179.0561
CITRAMALATECitramalic acidME7026411081C008152.27147.0294
CITRATECitric acidME702640311C001581.93191.0197
CITRULLINECitrullineME7026399750C003270.77174.0884
CREATINECreatineME702638586C003000.9130.0621
CREATININECreatinineME702637588C007910.93112.0512
D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTU...-ME702636--0.73193.0349
DISACCHARIDE (6C/6C)-ME702635--0.79377.0846
Docosahexaenoic Acid (22:6)DHAME702634445580C0642915.75327.233
D-SACCHARIC ACIDGlucaric acidME70263333037C008180.74209.0301
Fumaric AcidFumaric acidME702632444972C001222.07115.0035
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONEGluconic acid/GulonolactoneME702631--0.75195.0506
GLUCOSE/FRUCTOSE [M+Cl]-HexoseME702630--0.73215.0329
GlyceraldehydeGlyceraldehydeME702629751C021540.7689.0236
GLYCERALDEHYDE/LACTATE-ME702628--1.2289.0235
GLYCERIC ACIDGlyceric acidME702627439194C002580.84105.0188
GLYCOCHOLATEGlycocholic acidME70262610140C019219.91464.3008
GLYCOLATEGlycolic acidME702625757C001600.8575.0079
GUANINEGuanineME702624764C002421.53150.0414
HOMOVANILLATEHomovanillic acidME7026231738C055827.48181.0499
HYPOXANTHINEHypoxanthineME702622790C002622.06135.0308
INOSINEInosineME7026216021C002946.12267.0731
ISOCITRIC ACIDIsocitric acidME7026201198C003111.07191.0197
L-ARGININEArginineME7026196322C000620.71173.1038
L-CARNITINECarnitineME702618288-0.94196.0742
L-CYSTEIC ACIDCysteic acidME70261772886C005060.73167.9972
LEUCINELeucineME702616857C001232.47130.0868
L-GLUTAMINEGlutamineME7026155961C000640.72145.0616
Linoleic Acid (18:2)Linoleic acidME7026145280450C0159516.24279.2318
L-ISOLEUCINEIsoleucineME7026136306C004072.36130.0868
L-METHIONINEMethionineME7026126137C000731.44148.0434
L-SERINESerineME7026115951C000650.71104.0348
L-TYROSINETyrosineME7026106057C000823.38180.066
L-VALINEValineME7026096287C001831.12116.0712
MALATEMalic acidME70260892824C004971.08133.0138
Mono-(2-Ethylhexyl) PhthalateMonoethylhexyl phthalic acidME70260720393C0334313.55277.1437
Mono-(2-Ethylhexyl) Phthalate DimerMonoethylhexyl phthalic acidME70260620393C0334313.65540.3303
N-ACETYL-D-MANNOSAMINEN-Acetyl-mannosamineME702605439281-0.77256.0586
N-ACETYLGLYCINEN-AcetylglycineME70260410972-1.2116.035
N-ACETYL-L-ALANINEN-AcetylalanineME70260388064-2.24130.0508
N-ACETYL-L-ASPARTIC ACIDN-Acetylaspartic acidME70260265065C010421.59174.0406
NICOTINAMIDENiacinamideME702601936C001531.62121.0403
N-METHYL-D-ASPARTIC ACIDN-Methyl-D-aspartic acidME70260022880C122690.76146.0458
P-Cresol Sulfatep-Cresol sulfateME7025994615423-8.48187.0063
ProlineProlineME702598145742C001480.98114.0556
QUINATEQuinic acidME7025976508C002960.84191.056
SARCOSINE/BETA-ALANINE-ME702596--0.988.0398
SUCCINATESuccinic acidME7025951110C000422.31117.0188
TARTARIC ACIDTartaric acidME702594444305C008980.83149.0089
TAURINETaurineME7025931123C002450.71124.0069
THREONINE/HOMOSERINEThreonine/HomoserineME702592--0.73118.0509
TryptophanTryptophanME7025916305C000787.63203.0826
URACILUracilME7025901174C001061.34111.0196
URATEUric acidME7025891175C003661.87167.0205
URIDINEUridineME7025886029C002992.86243.0621
XANTHINEXanthineME7025871188C003852.51151.026


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