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Analysis: ESI Positive 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 acidME103983535C012340.75102.0556
3'-CMP3'-CMPME1039846131C058221.71324.0589
4-AMINOBUTANOATEgamma-Aminobutyric acidME103985119C003340.78104.0712
4-GUANIDINOBUTANOATE4-Guanidinobutanoic acidME103986500C010351.62146.0925
4-HYDROXY-L-PHENYLGLYCINE4-HydroxyphenylglycineME10398736143C123230.81168.0656
5,6-DIHYDROURACILDihydrouracilME103988649C004291.46115.0491
5'-DEOXYADENOSINE5'-DeoxyadenosineME103989439182C051986.05252.1093
5-OXO-L-PROLINEPyroglutamic acidME1039907405C018791.85130.0501
6C-SUGAR ALCOHOL-ME103991--0.73205.0685
ADENINEAdenineME103992190C001471.49136.0618
AdenosineAdenosineME10399360961C002125.7268.1034
ADENOSINE 5'-MONOPHOSPHATEAMPME1039946083C000201.67348.0713
ADPAdenosineME1039956022C000080.81428.0375
ALANINE/SARCOSINEAlanine/SarcosineME103996--0.7190.0556
ALDO/KETO-HEXOSEHexoseME103997--0.75203.0527
ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE_1-ME103998--0.81162.0761
ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE_2-ME103999--1.06162.0763
ASPARTATEAspartic acidME1040005960C000490.7134.0449
Caffeine-D3CaffeineME10400113001298-7.88198.1068
CITRATECitric acidME104002311C001581.92215.0167
CITRULLINECitrullineME1040039750C003270.76176.1033
CYS-GLYCys-GlyME104004439498-0.82179.0483
CYTIDINECytidineME1040056175C004751.65244.0931
CYTOSINECytosineME104006597C003800.99112.0511
D-(+)-RAFFINOSERaffinoseME104007439242C004920.82527.1569
GLUTARATEGlutaric acidME104008743C004894.76155.0315
GUANINEGuanineME104009764C002421.48152.0558
GuanosineGuanosineME1040106802C003876.24284.0996
GUANOSINE 5'-MONOPHOSPHATEGMPME1040116804C001441.96364.0656
HEXOSE-6-PHOSPHATEHexose 6-phosphateME104012208C029650.78261.0366
HEXOSE-DISACCHARIDEHexoseME104013--0.88365.1057
HOMOCYSTEINEHomocysteineME104014778C053300.82136.0431
ISOCITRIC ACIDIsocitric acidME1040151198C003111.17215.0165
LEUCINELeucineME1040166106C001232.49132.1024
L-GLUTAMINEGlutamineME1040175961C000640.72147.0764
L-IsoleucineIsoleucineME1040186306C004072.18132.1024
L-METHIONINEMethionineME1040196137C000731.41150.0588
L-PROLINEProlineME104020145742C001480.81116.0712
L-TYROSINETyrosineME1040216057C000823.39182.0815
L-Valine or L-Norvaline-ME104022--1.04118.0868
METHYL BETA-D-GALACTOSIDEMethyl beta-D-galactosideME10402394214C036190.93217.0693
N-ACETYLPUTRESCINEN-AcetylputrescineME104025122356C027141.14131.1179
NALPHA-ACETYL-L-LYSINEN(2)-AcetyllysineME10402692907C129891.2189.1239
N-METHYL-D-ASPARTIC ACIDN-Methyl-D-aspartic acidME10402722880C122690.75148.0608
N(PAI)-METHYL-L-HISTIDINE3-MethylhistidineME10402464969C011520.72170.0925
PHENETHYLAMINEPhenylethylamineME1040281001C053326.81122.0969
PhenylalaninePhenylalanineME1040296140C000796.21166.0865
Phenylalanine-HCOOH-ME104030--6.21120.081
PHOSPHOCHOLINECholine phosphateME104031135437-0.72184.0737
PICOLINIC ACIDPicolinic acidME1040321018C101641.37124.0399
PIPECOLATEPipecolic acidME104033849C004081.27130.0866
PYRIDOXALPyridoxalME1040341050C002501.89168.0657
QUINATEQuinic acidME1040356508C002960.81193.0708
(R)-MALATED-Malic acidME10398292824C004971.07157.0111
S-(5'-ADENOSYL)-L-METHIONINES-AdenosylmethionineME10403634755C000190.8399.1432
SUCCINATESuccinic acidME1040371110C000422.31141.0161
THREONINE/HOMOSERINEThreonine/HomoserineME104038--0.72120.066
TryptophanTryptophanME1040396305C000787.64205.0971
Tryptophan-2,3,3-D3TryptophanME104040--7.63208.1164
Tryptophan-2,3,3-D3-NH3TryptophanME104041--7.63191.0892
Tryptophan-NH3TryptophanME1040426305C000787.64188.071
URACILUracilME1040431174C001061.38113.0351
URATEUric acidME1040441175C003661.85169.0356
URIDINEUridineME1040456029C002992.85267.0591
URIDINE-5-MONOPHOSPHATEUMPME1040466030C001051.25325.0434
UROCANATEUrocanic acidME1040471549103-1.97139.0503


Analysis: ESI Negative mode

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
2,3-DIHYDROXYBENZOATE_12-Pyrocatechuic acidME10404819C001967.52153.019
2,3-DIHYDROXYBENZOATE_22-Pyrocatechuic acidME10404919C001968.08153.019
3-(2-HYDROXYPHENYL)PROPANOATE3-(2-Hydroxyphenyl)propanoic acidME104050873C011988.73165.0552
3-METHYL-2-OXOVALERIC ACID3-Methyl-2-oxovaleric acidME10405147C034656.74129.0554
5-OXO-L-PROLINEPyroglutamic acidME1040527405C018791.78128.0351
6-PHOSPHOGLUCONIC ACID6-Phosphogluconic acidME10405391493C003451.03275.0203
ADENINEAdenineME104054190C001471.49134.047
ADENOSINE 5'-MONOPHOSPHATEAMPME1040556083C000201.69346.0555
ADP_1ADPME1040566022C000081.13426.0204
ADP_2ADPME1040576022C000080.81426.0198
ALPHA-KETOGLUTARIC ACIDOxoglutaric acidME10405851C000261.29145.0139
ASPARTATEAspartic acidME1040595960C000490.71132.0299
C12H22O11-DISACCHARIDE-(6C/6C; GLC-GLC/GLC-FRC/GAL...-ME104060--0.8341.1085
C5-SUGAR ALCOHOLDihydroxyquinolineME104061--0.75151.0607
C6H12O6-HEXOSE/KETOSE/INOSITOLHexoseME104062--0.74179.0555
CITRATECitric acidME104063311C001581.95191.0193
CMPCMPME1040646131C000551.11322.0429
CYS-GLYCys-GlyME104065439498-0.84177.0326
CYTIDINE 5'-DIPHOSPHATECDPME1040666132C001120.8402.01
D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTU...-ME104067--0.73193.0348
DISACCHARIDE (6C/6C)-ME104068--0.81377.0846
D-PANTOTHENIC ACIDPantothenic acidME104069988C008646.2218.1026
D-RIBOSE 5-PHOSPHATERibose 5-phosphateME104070439167C001170.73229.0108
D-SACCHARIC ACIDGlucaric acidME10407133037C008180.74209.0296
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONEGluconic acid/GulonolactoneME104072--0.73195.0503
Glucose 6-phosphate/Fructose 6-phosphateGlucose 6-phosphateME104073-C000920.73259.0214
GLUCOSE/FRUCTOSE [M+Cl]-HexoseME104074--0.73215.0322
GLUTARATEGlutaric acidME104075743C004894.74131.0347
GLUTATHIONEGlutathioneME104076124886C000511.62306.0755
GlyceraldehydeGlyceraldehydeME104077751C021540.7489.0236
GLYCERIC ACIDGlyceric acidME104078439194C002580.79105.0188
GLYCEROL 2-PHOSPHATE/SN-GLYCEROL 3-PHOSPHATE2-Phosphoglyceric acidME104079--0.73171.0059
GLYCOLATEGlycolic acidME104080757C001600.9475.008
GUANINEGuanineME104081764C002421.5150.0411
GuanosineGuanosineME1040826802C003876.23282.0837
GUANOSINE 5'-MONOPHOSPHATEGMPME1040836804C001442362.05
HEXOSE ALCOHOL-ME104084--0.73181.0714
HOMOVANILLATEHomovanillic acidME1040851738C055827.48181.0501
ISOCITRIC ACIDIsocitric acidME1040861198C003110.95191.0193
L-2-PHOSPHOGLYCERIC ACID2-Phosphoglyceric acidME104087439278-0.73184.9852
L-GLUTAMIC ACIDGlutamic acidME10408833032-0.75146.0454
L-GLUTAMINEGlutamineME1040895961C000640.72145.0616
L-METHIONINEMethionineME1040906137C000731.42148.0433
L-TYROSINETyrosineME1040916057C000823.42180.066
MALATEMalic acidME104092222656C001490.9133.0139
MALEIC ACIDMaleic acidME104093444266C013842.06115.0034
MALONATEMalonic acidME104094867C003831.22103.0032
METHYL BETA-D-GALACTOSIDEMethyl beta-D-galactosideME10409594214C036190.8193.071
N-ACETYL-L-ASPARTIC ACIDN-Acetylaspartic acidME10409665065C010421.67174.0405
NALPHA-ACETYL-L-LYSINE_1N(2)-AcetyllysineME10409792907C129891.33187.1081
NALPHA-ACETYL-L-LYSINE_2N(2)-AcetyllysineME10409892907C129890.86187.108
N-METHYL-L-GLUTAMATEN-Methyl-glutamic acidME104099439377C010460.8160.0609
QUINATEQuinic acidME1041006508C002960.8191.0557
SARCOSINESarcosineME1041011088C002130.7288.0397
SHIKIMATE_1Shikimic acidME1041028742C004930.93173.0452
SHIKIMATE_2Shikimic acidME1041038742C004931.14173.0453
SUCCINATESuccinic acidME1041041110C000422.31117.0189
THREONINE/HOMOSERINEThreonine/HomoserineME104105--0.73118.0507
TryptophanTryptophanME1041066305C000787.63203.0824
Tryptophan-2,3,3-D3TryptophanME104107--7.63206.1007
UDPUDPME1041086031C000150.81402.9941
URACILUracilME1041091174C001061.37111.0195
URATEUric acidME1041101175C003661.88167.0206
URIDINEUridineME1041116029C002992.9243.0618
URIDINE-5-MONOPHOSPHATEUMPME1041126030C001051.27323.0274


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