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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 acidME103689535C012340.75102.0552
3'-CMP3'-CMPME1036906131C058221.59324.0588
3-METHYLHISTAMINE3-MethylhistamineME10369169520-0.71126.1025
4-GUANIDINOBUTANOATE4-Guanidinobutanoic acidME103692500C010351.64146.0925
4-HYDROXY-L-PHENYLGLYCINE4-HydroxyphenylglycineME10369336143C123230.82168.0657
4-HYDROXYPROLINEcis-4-HydroxyprolineME103694440015C010150.74132.0656
5-AMINOIMIDAZOLE-4-CARBOXAMIDE-1-BETA-D-RIBOFURANO...AICARME10369565110C046771.48339.0708
5-OXO-L-PROLINEPyroglutamic acidME1036967405C018791.85130.05
ADENINEAdenineME103697190C001471.67136.0618
ADENOSINEAdenosineME10369860961C002125.69290.0854
ADENOSINE 5'-MONOPHOSPHATEAMPME1036996083C000201.69348.0702
ALANINE/SARCOSINEAlanine/SarcosineME103700--0.7390.0552
ALDO/KETO-HEXOSEHexoseME103701--0.72203.0531
ALDOPENTOSEAldopentoseME103702--0.78173.042
ASPARTATEAspartic acidME1037035960C000490.72134.0447
BETAINEBetaineME103704247C007190.79118.0866
Caffeine-D3CaffeineME10370513001298-7.88198.1063
CITRATECitric acidME103706311C001581.95215.0165
CITRULLINECitrullineME1037079750C003270.78176.1034
CMPCMPME1037086131C000551.07324.0589
CREATININECreatinineME103709588C007910.94114.0666
CYTIDINECytidineME1037106175C004751.66244.0926
CYTOSINECytosineME103711597C003801.08112.0508
DEOXYCARNITINE3-DehydroxycarnitineME103713725C055431.33146.1176
DIETHANOLAMINEDiethanolamineME1037148113C067720.72106.0864
D-(+)-RAFFINOSERaffinoseME103712439242C004920.89527.159
ETHANOLAMINE PHOSPHATE/2-Aminoethyl Dihydrogen Pho...PhosphoethanolamineME1037151015C003460.71142.0265
GLUCOSAMINE/MANNOSAMINE-ME103716--0.74180.0865
GLUCOSE/FRUCTOSE-PHOSPHATE-ME103717--0.7283.019
GLYCEROLGlycerolME103718753C001160.79115.0368
GLYCINEGlycineME103719750C000370.7176.0395
GUANINEGuanineME103720764C002421.54152.0566
GUANOSINE 5'-MONOPHOSPHATEGMPME1037216804C001441.97364.0644
HEXOSE-6-PHOSPHATEHexose 6-phosphateME103722208C029650.72261.0377
HEXOSE-DISACCHARIDEHexose disaccharideME103723--0.89365.1048
HISTAMINEHistamineME103724774C003880.74112.0873
HYPOXANTHINEHypoxanthineME103725790C002622.07137.0463
L-ALLOTHREONINEAllothreonineME10372699289C055190.73142.0478
L-ARGININEArginineME1037276322C000620.7175.1191
L-ASPARAGINEAsparagineME1037286267C001520.71133.0609
L-CARNITINECarnitineME103729288-0.96162.1128
L-CYSTEINECysteineME103730594C000970.76122.0271
LEUCINELeucineME1037316106C001232.52132.1024
L-GLUTAMINEGlutamineME1037325961C000640.73147.0763
L-HISTIDINEHistidineME1037336274C001350.88156.0767
L-IsoleucineIsoleucineME1037346306C004072.22132.1024
LL-2,6-DIAMINOHEPTANEDIOATE2,6-Diaminopimelic acidME103735865-0.86191.1028
L-Leucine-D10LeucineME10373616213587-2.48142.1647
L-LYSINELysineME1037375962C000470.8147.1127
L-METHIONINEMethionineME1037386137C000731.43150.0589
L-PROLINEProlineME103739145742C001480.86116.071
L-SERINESerineME1037405951C000650.71106.0502
L-TYROSINETyrosineME1037416057C000823.41182.0814
L-VALINE/5-AMINOPENTANOATE/L-NORVALINE-ME103742--1.13118.0866
LysoPC (16:0)LPC 16:0ME103743460602C0423013.65496.3386
LysoPC (16:1)LPC 16:1ME103744--12.78494.3247
LysoPC (18:0)LPC 18:0ME103745--14.8524.3692
LysoPE (18:1)LPE 18:1ME1037469547071-13.48480.307
METHYL BETA-D-GALACTOSIDEMethyl beta-D-galactosideME10374794214C036191.06217.0679
N-ACETYL-HEXOSAMINEN-AcetylhexosamineME103749--0.82244.0794
N-ACETYL-L-ASPARTIC ACIDN-Acetylaspartic acidME10375065065C010421.49176.0558
N-ACETYL-L-LEUCINEN-AcetylleucineME10375175619C029977.59174.1123
N-ACETYLNEURAMINATEN-Acetylneuraminic acidME103752439197C002700.81310.1136
NICOTINAMIDENiacinamideME103753936C001531.64123.0557
N-METHYL-D-ASPARTIC ACIDN-Methyl-D-aspartic acidME10375422880C122690.76148.0608
N(PAI)-METHYL-L-HISTIDINE3-MethylhistidineME10374864969C011520.73170.0926
PHENETHYLAMINEPhenylethylamineME1037551001C053326.83122.0967
PhenylalaninePhenylalanineME1037566140C000796.22166.0864
Phenylalanine-HCOOH-ME103757--6.22120.0809
PHOSPHOCHOLINECholine phosphateME103758135437-0.72184.0736
PIPECOLATE/L-PIPECOLIC ACIDPipecolic acidME103759439227C004081.34130.0866
PYRIDOXALPyridoxalME1037601050C002501.92168.0659
(R)-MALATED-Malic acidME10368892824C004971.08157.011
TAURINETaurineME1037611123C002450.71126.0222
THREONINE/HOMOSERINEThreonine/HomoserineME103762--0.73120.0659
TRANS-CINNAMATEtrans-Cinnamic acidME103763444539C004239.77149.0596
TryptophanTryptophanME1037646305C000787.64205.0979
Tryptophan-2,3,3-D3TryptophanME103765--7.64208.116
Tryptophan-2,3,3-D3-NH3TryptophanME103766--7.64191.0898
Tryptophan-NH3TryptophanME1037676305C000787.64188.0709
URACILUracilME1037681174C001061.39113.0349
URIDINEUridineME1037696029C002992.88267.0585
URIDINE-5-MONOPHOSPHATEUMPME1037706030C001051.25325.0423
UROCANATEUrocanic acidME1037711549103-2.02139.0503


Analysis: ESI Negative mode

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
3'-CMP3'-CMPME1037726131C058221.63322.0439
3-METHYL-2-OXOVALERIC ACID3-Methyl-2-oxovaleric acidME10377347C034656.74129.0554
4-HYDROXYBENZALDEHYDE4-HydroxybenzaldehydeME103774126C006338.04121.0295
4-Hydroxybenzenesulfonic Acid4-Hydroxybenzenesulfonic acidME1037754765C128497.04172.9916
4-METHYL-2-OXO-PENTANOIC ACIDKetoleucineME10377670C002337.09129.0554
5-OXO-L-PROLINEPyroglutamic acidME1037777405C018791.86128.0353
ADENINEAdenineME103778190C001471.76134.0473
ADENOSINEAdenosineME10377960961C002125.7266.089
ADENOSINE 2',3'-CYCLIC MONOPHOSPHATE2',3' cyclic AMPME103780101812C023533.52328.0443
ADENOSINE 5'-MONOPHOSPHATEAMPME1037816083C000201.7346.0566
ADPADPME1037826022C000081.1426.0216
ALDOPENTOSEAldopentoseME103783--0.8149.0454
ALPHA-KETOGLUTARIC ACID2-Oxoglutaric acidME10378451C000261.24145.0121
Arachidonic Acid (20:4)Arachidonic acidME103785444899C0021915.99303.2336
ASPARAGINEAsparagineME1037866267C001520.71131.0464
ASPARTATEAspartic acidME1037875960C000490.72132.0302
C12H22O11-DISACCHARIDE-(6C/6C; GLC-GLC/GLC-FRC/GAL...-ME103788--0.89341.1094
C6H12O6-HEXOSE/KETOSE/INOSITOLHexoseME103789--0.75179.0564
CITRAMALATECitramalic acidME1037901081C008152.28147.0297
CITRATECitric acidME103791311C001581.95191.0201
CMPCMPME1037926131C000551.07322.0438
CREATINECreatineME103793586C003000.91130.0622
Creatine-D3CreatineME103794--0.91133.0811
CYTIDINECytidineME1037956175C004751.67242.0781
D-GLUCOSAMINE 6-PHOSPHATEGlucosamine 6-phosphateME103797440997C003520.72258.0384
DIHYDROXYACETONE PHOSPHATEDihydroxyacetone phosphateME103798668C001110.72168.9903
Docosahexaenoic Acid (22:6)DHAME103799445580C0642915.75327.2334
D-(+)-RAFFINOSERaffinoseME103796439242C004920.89503.1624
D-RIBOSE 5-PHOSPHATERibose 5-phosphateME103800439167C001170.74229.0114
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONEGluconic acid/GulonolactoneME103801--0.75195.0506
GLUCOSE/FRUCTOSE [M+Cl]-HexoseME103802--0.72215.0328
GlyceraldehydeGlyceraldehydeME103803751C021540.7989.0238
GLYCERALDEHYDE/LACTATE-ME103804--1.2589.0238
GUANINEGuanineME103805764C002421.55150.0419
GuanosineGuanosineME1038066802C003876.24282.0844
GUANOSINE 5'-MONOPHOSPHATEGMPME1038076804C001441.98362.0509
HEXOSE-PHOSPHATEHexose 6-phosphateME103808--0.72259.0221
HYPOXANTHINEHypoxanthineME103809790C002622.08135.031
INOSINEInosineME1038106021C002946.12267.0735
ISOCITRIC ACIDIsocitric acidME1038111198C003111.13191.02
L-ARGININEArginineME1038126322C000620.71173.104
L-GLUTAMINEGlutamineME1038135961C000640.73145.0619
L-HISTIDINEHistidineME1038146274C001350.7154.0623
Linoleic Acid (18:2)Linoleic acidME1038155280450C0159516.26279.2322
LL-2,6-DIAMINOHEPTANEDIOATE2,6-Diaminopimelic acidME103816865-0.85189.088
L-METHIONINEMethionineME1038176137C000731.43148.0436
L-SERINESerineME1038185951C000650.7104.0349
L-TYROSINETyrosineME1038196057C000823.41180.0664
MALATEMalic acidME103820222656C001491.08133.0142
Mono-(2-Ethylhexyl) PhthalateMonoethylhexyl phthalic acidME10382120393C0334313.54277.144
Mono-(2-Ethylhexyl) Phthalate DimerMonoethylhexyl phthalic acidME10382220393C0334313.64540.3284
N-ACETYL-DL-SERINEN-AcetylserineME103823352294-1.1146.0456
N-ACETYL-L-ASPARTIC ACIDN-Acetylaspartic acidME10382465065C010421.5174.0409
N-ACETYLNEURAMINATEN-Acetylneuraminic acidME103825439197C002700.81308.0978
N-METHYL-D-ASPARTIC ACIDN-Methyl-D-aspartic acidME10382622880C122690.76146.0458
PHOSPHOCHOLINECholine phosphateME103827135437-0.74218.0323
Salicylic Acid-D4Salicylic acidME10382846782907-9.95141.0492
SUCCINATESuccinic acidME1038291110C000422.32117.0191
Succinic-2,2,3,3-D4 Acid-ME103830--2.29121.0443
TAURINETaurineME1038311123C002450.72124.0071
THREONINE/HOMOSERINEThreonine/HomoserineME103832--0.73118.051
Tryptophan-2,3,3-D3TryptophanME103833--7.64206.1011
UDPUDPME1038346031C000150.88402.9952
URACILUracilME1038351174C001061.78111.0197
URIDINEUridineME1038366029C002992.88243.0626
URIDINE-5-MONOPHOSPHATEUMPME1038376030C001051.26323.0274
UROCANATEUrocanic acidME1038381549103-2.02137.0354


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