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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
1,2-Benzisothiazolin-3-one1,2-Benzisothiazol-3(2H)-oneME27731017520-9.91152.0163
2'-DEOXYADENOSINEDeoxyadenosineME27731113730-6.00252.1086
2-Hydroxyphenylalanine2-Hydroxy-L-PhenylalanineME2773126950574-3.26182.0809
3,4-DIHYDROXY-L-PHENYLALANINEDOPAME2773136047-2.25198.0757
4-AMINOBUTANOATE (GABA)_R1gamma-Aminobutyric acidME277314119-0.77104.0706
4-AMINOBUTANOATE (GABA)_R2gamma-Aminobutyric acidME277315119-0.97104.0706
4-GUANIDINOBUTANOATE4-Guanidinobutanoic acidME277316500-1.52146.0922
5-AMINOLEVULINIC ACID5-Amino-levulinic acidME277318137-0.74132.0651
5-(Dihydroxyphenyl)-gamma-Valerolactone5-(3',4'-Dihydroxyphenyl)-gamma-valerolactoneME277317152432-7.18209.0784
5-HYDROXY-L-TRYPTOPHAN5-Hydroxy-tryptophanME277319144-6.63221.0916
5-Hydroxymethyl-2-furaldehyde5-Hydroxymethyl-2-furancarboxaldehydeME277320237332-0.77127.0389
Acyl-Carnitine(5-OH)CAR 5:0;OHME277321--6.58262.1643
ALANINE/SARCOSINEAlanine/SarcosineME277322--0.7890.0550
ALDOPENTOSEAldopentoseME277323--0.93173.0426
AllopurinolAllopurinolME2773242094-6.04137.0457
ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE-ME277325--0.82162.0759
Anthranilate2-Aminobenzoic acidME277326227-8.56120.0443
BETAINEBetaineME277327247-0.78118.0862
BOC-D-Phenylalanine-ME277328637610-11.38166.0861
BOC-L-TyrosineTyrosineME277329117439--182.0809
BUTYROBETAINE_R13-DehydroxycarnitineME277330-C011811.08146.1174
BUTYROBETAINE_R23-DehydroxycarnitineME277331-C011811.18146.1174
CholineCholineME277332305-0.80104.107
CITRULLINECitrullineME2773339750-0.77176.1025
CREATINECreatineME277334586-0.88132.0769
Creatine-D3CreatineME277335--0.88135.0954
DecanoylcarnitineCAR 10:0ME27733610245190-11.60316.2476
DEOXYCYTIDINEDeoxycytidineME27733713711-2.10228.0969
FormylkynurenineN-Formyl-L-kynurenineME277338910-10.63237.0865
Glycerophosphocholinesn-Glycero-3-phosphocholineME27733971920-0.75258.1095
Glycyl-L-leucineGly-LeuME27734092843-6.71189.1229
GUANINEGuanineME277341764-1.41152.0561
HOMOCYSTEINEHomocysteineME277342778-0.98136.0423
HYPOXANTHINEHypoxanthineME277343790-1.96137.0458
IsobutyrylcarnitineCAR 3:0;2MeME27734410177002-7.37232.1539
Isocytosine2-Amino-4-hydroxypyrimidineME27734566950-1.52112.0506
IsovalerylcarnitineCAR 4:0;3MeME277346169235-8.04246.1695
L-ASPARAGINEAsparagineME2773476267-0.71133.0606
L-CARNITINECarnitineME27734810917-0.90162.1121
L-GLUTAMINE_R1GlutamineME2773495961-0.73147.0762
L-GLUTAMINE_R2GlutamineME2773505961-0.92147.0760
L-IsoleucineIsoleucineME2773516306-2.10132.1019
L-KYNURENINEKynurenineME277352161166-6.38209.0914
L-LEUCINELeucineME277353857-2.37132.1019
L-Leucine 13C6LeucineME277354--2.37138.1221
L-Leucine-D10LeucineME27735516213587-2.34142.1645
L-Phenylalanine 13C6PhenylalanineME277356--6.15172.1068
L-PROLINEProlineME277357145742-0.82116.0706
METHYL BETA-D-GALACTOSIDEMethyl beta-D-galactosideME27735894214-0.99217.0685
N-ALPHA-ACETYL-L-LYSINEN(2)-AcetyllysineME27735992907-0.95189.1229
N-BOC-L-Aspartic AcidAspartic acidME27736099718--134.0446
N-BOC-L-tert-Leucine-ME2773612734668-10.84132.1017
N-BOC-L-Tryptophan_R1TryptophanME277362---205.0968
N-BOC-L-Tryptophan_R2TryptophanME277363---327.1308
NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINEN-6-TrimethyllysineME277364440120-0.71189.1595
NICOTINAMIDE_R1NiacinamideME277365936-1.55123.0553
NICOTINAMIDE_R2NiacinamideME277366936-1.39123.0553
N-METHYL-D-ASPARTIC ACIDN-Methyl-D-aspartic acidME27736722880-0.75148.0602
OctanoylcarnitineCAR 8:0ME27736811953814-10.36288.2163
PHENETHYLAMINEPhenylethylamineME2773691001-6.74122.0963
PhenylalaninePhenylalanineME2773706140-6.10166.0861
PICOLINIC ACIDPicolinic acidME2773711018-1.29124.0394
PIPECOLATE/L-PIPECOLIC ACIDPipecolic acidME277372439227-1.12130.0862
ProprionylcarnitineCAR DC3:0ME277373107738-6.55218.1383
Pyroglutamic AcidPyroglutamic acidME2773747405-1.72130.0499
SEROTONINSerotoninME2773755202-6.86177.1020
Source Fragment TRP-ME277376--7.62118.0651
StachydrineStachydrineME277377115244-0.92144.1018
SUCCINATESuccinic acidME2773781110-2.19141.0156
TAURINETaurineME2773791123-0.72126.0223
Tetrahydrothiophene-1-oxideTetrahydrothiophene-1-oxideME2773801128-2.17105.0369
THREONINE/HOMOSERINE_R1Threonine/HomoserineME277381--0.73120.0655
THREONINE/HOMOSERINE_R2Threonine/HomoserineME277382--0.86120.0654
TrigonellineTrigonellineME2773835570-0.90138.0547
TryptophanTryptophanME2773846305-7.62205.0970
Tryptophan-2,3,3-D3TryptophanME277385--7.61208.1156
Tryptophan-NH3TryptophanME277386--7.61188.0703
URATEUric acidME2773871175-1.79169.0357
ValerylcarnitineCAR 5:0ME2773886426903-7.89246.1695


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
1,2-Benzisothiazolin-3-one1,2-Benzisothiazol-3(2H)-oneME27738917520-9.90150.0016
3,4-DIHYDROXYBENZOATEProtocatechuic acidME27739072-6.79153.0194
3,4-DIHYDROXY-L-PHENYLALANINEDOPAME2773916047-2.25196.0611
ADENINEAdenineME277392190-1.41134.0471
ALDOPENTOSEAldopentoseME277393--0.96149.0453
ANTHRANILATE2-Aminobenzoic acidME277394227-7.87136.0403
Arachidonic Acid (20:4)Arachidonic acidME277395444899-15.88303.2325
ASCORBIC ACIDVitamin CME27739654670067-0.92175.0241
ASCORBIC ACID-2HVitamin CME27739754670067-0.89173.0089
BOC-L-Tyrosine_R1TyrosineME277398---206.0456
BOC-L-Tyrosine_R2TyrosineME277399---280.1186
C6H12O6-HEXOSE/KETOSE/INOSITOLHexoseME277400--0.91179.0559
CARNOSINECarnosineME277401439224-0.72225.0992
Chenodeoxycholic Acid (CDCA)Chenodeoxycholic acidME277402--12.19437.2904
CITRIC ACID-13C6Citric acidME27740316217547-1.82197.0396
CREATINECreatineME277404586-0.89130.0621
D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTU...-ME277405--0.91193.0351
D-SACCHARIC ACIDGlucaric acidME27740633037-0.75209.0300
Fumaric AcidFumaric acidME277407444972C001221.95115.0035
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONEGluconic acid/GulonolactoneME277408--0.74195.0508
GLUCOSE/FRUCTOSE_R1HexoseME277409-C00293/C014960.72215.0325
GLUCOSE/FRUCTOSE_R2HexoseME2774105793-0.73217.0298
GLYCERIC ACIDGlyceric acidME277411439194-1.00105.0189
GLYCOLATEGlycolic acidME277412757-0.8575.0081
GuanosineGuanosineME2774136802-6.27282.0841
InosineInosineME277414135398641C002940.96267.0715
L-ANSERINEAnserineME277415112072-0.83239.1143
L-CARNITINECarnitineME27741610917-0.93196.0742
L-GLUTAMIC ACID_R1Glutamic acidME27741733032-0.75146.0458
L-GLUTAMIC ACID_R2Glutamic acidME27741833032-0.86146.0457
L-GLUTAMINEGlutamineME2774195961-0.73145.0617
L-ISOLEUCINEIsoleucineME2774206306-2.33130.0872
LL-2,6-DIAMINOHEPTANEDIOATE2,6-Diaminopimelic acidME277421439283-0.82189.0879
L-Phenylalanine-13C6PhenylalanineME27742271309396-6.09170.0916
L-TYROSINETyrosineME2774236057-3.27180.0664
L-Tyrosine-13C6TyrosineME27742412144755-3.27186.0864
MALATEMalic acidME27742592824-1.05133.0141
METHYLMALONATEMethylmalonic acidME277426487-2.63117.0191
N-ACETYL-HEXOSAMINEN-AcetylhexosamineME277427--0.83220.0823
N-ACETYL-L-ASPARTIC ACIDN-Acetylaspartic acidME27742865065-1.55174.0405
N-ACETYLSEROTONINN-AcetylserotoninME277429903-8.07218.1017
N-BOC-L-Aspartic Acid_R1Aspartic acidME277430---232.0825
N-BOC-L-Aspartic Acid_R2Aspartic acidME277431---158.0093
N-BOC-L-tert-Leucine_R1-ME277432--10.82156.0665
N-BOC-L-tert-Leucine_R2-ME277433--10.82230.1394
N-BOC-L-Tryptophan_R1TryptophanME277434---229.0615
N-BOC-L-Tryptophan_R2TryptophanME277435---303.1348
N-METHYL-L-GLUTAMATEN-Methyl-glutamic acidME277436439377-0.85160.0613
Propionic Acid-13C3Propionic acidME2774379877334-2.1976.0388
Salicylic Acid-D4Salicylic acidME27743846782907-9.87141.0495
SARCOSINE/BETA-ALANINE-ME277439--0.8788.0399
SUCCINIC ACID-13C4Succinic acidME27744016213533-2.17121.0322
SulfoacetaldehydeSulfoacetaldehydeME277441160226-0.78122.9756
Taurocholic acid (TCA)Taurocholic acidME277442--9.89514.2829
THREONINE/HOMOSERINEThreonine/HomoserineME277443--0.73118.0508
TryptophanTryptophanME2774446305-7.60203.0824
URATEUric acidME2774451175-1.80167.0208
XANTHINEXanthineME2774461188-2.42151.0258


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