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Analysis: UHPLC 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)-oneME15092117520-9.96152.0165
2,4-DIHYDROXYPTERIDINELumazineME15092210250-3.50165.0410
2-AMINOPHENOL2-AminophenolME1509235801-1.93110.0602
3,5-Di-tert-butylbenzaldehyde-ME1509246440942-14.31219.1740
3'-CMP3'-CMPME1509256131-1.69324.0590
3-HYDROXY-3-METHYLGLUTARATE3-Hydroxymethylglutaric acidME1509261662-3.04185.0425
3-METHOXYTYRAMINE3-MethoxytyramineME1509271669-6.35168.1013
3-METHYL-2-OXINDOLE3-MethyloxindoleME150928150923-8.66148.0761
3-UREIDOPROPIONATEUreidopropionic acidME150929111-1.28133.0610
4-AMINOBUTANOATE (GABA)gamma-Aminobutyric acidME150930119-0.77104.0709
4-GUANIDINOBUTANOATE4-Guanidinobutanoic acidME150931500-1.51146.0924
4-HYDROXYPROLINEcis-4-HydroxyprolineME1509325810-0.75132.0657
4-IMIDAZOLEACETIC ACIDImidazoleacetic acidME15093396215-0.93127.0503
5,6-DIHYDROURACILDihydrouracilME150934649-1.26115.0503
5'-DEOXYADENOSINE5'-DeoxyadenosineME150935439182-6.01252.1094
5-METHYLCYTOSINE HYDROCLORIDE5-MethylcytosineME15093665040-1.13126.0664
6-DEOXY-HEXOSE-ME150937840-0.93187.0577
Acetaminophen/ParacetamolAcetaminophenME1509381983-7.01152.0708
Acyl-Carnitine(4-OH)CAR 4:0;OHME150939--5.48248.1494
ADENINEAdenineME150940190-1.41136.0619
ADENOSINE 5'-MONOPHOSPHATEAMPME1509416083-1.59348.0713
ALANINE/SARCOSINEAlanine/SarcosineME150942--0.9490.0551
ALDO/KETO-HEXOSEHexoseME150943--0.75203.0527
ALDOPENTOSEAldopentoseME150944--0.85173.0425
AllopurinolAllopurinolME1509452094-6.16137.0458
ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE-ME150946--0.89162.0764
Anthranilate2-Aminobenzoic acidME150947227-8.62120.0448
ANTHRANILATE/4-AMINOBENZOATE-ME150948--7.99138.0553
ASPARTATEAspartic acidME1509495960-0.82134.0449
BETAINEBetaineME151022247-0.81118.0863
Bis(2-ethylhexyl) phthalateBis(2-ethylhexyl)phthalateME1510238343-16.63391.2843
C5-SUGAR ALCOHOLDihydroxyquinolineME151024--0.74175.0583
CholineCholineME151025305-0.80104.1071
CREATINECreatineME151026586-0.96132.0772
CREATININECreatinineME151027588-0.92114.0663
CYTIDINECytidineME1510286175-1.50244.0934
CYTOSINECytosineME151029597-0.86112.0509
Dibutyl phthalateDibutyl phthalateME1510303026-14.71279.1589
DihydroxyquinoineDihydroxyquinolineME15103154680871-8.10162.0550
DIMETHYLBENZIMIDAZOLEDimethylbenzimidazoleME151032675-7.34147.0917
Dipropylene glycol-ME1510336510-6.46157.0837
Erucamide13Z-DocosenamideME1510345365371-16.88338.3417
Garcinia lactone dibutyl ester-ME151035--8.74325.1240
GLUTARATEGlutaric acidME151036743-4.61155.0314
Glutathione DisulfideOxidized glutathioneME15103765359-3.82307.0835
GLYCINEGlycineME151038750-0.8076.0394
Glycyl-L-leucineGly-LeuME15103992843-6.80189.1233
GUANINEGuanineME151040764-1.46152.0566
HEXOSE-DISACCHARIDEHexose disaccharideME151041--0.80365.1055
Hippuric AcidHippuric acidME151042464-7.94180.0660
HOMOCYSTEINEHomocysteineME151043778-1.02136.0430
HomocystineHomocystineME15104410100-1.01269.0619
HYPOXANTHINEHypoxanthineME151045790-2.01137.0457
INDOLE-3-ACETATEIndoleacetic acidME151046802-9.16176.0711
Isocytosine2-Amino-4-hydroxypyrimidineME15104766950-1.49112.0505
Kynurenic AcidKynurenic acidME1510483845-7.67190.0498
KYNURENINEKynurenineME151049846-6.33209.0917
L-2-PHOSPHOGLYCERIC ACID2-Phosphoglyceric acidME151050439278-0.76187.0002
L-AcetylcarnitineCAR 2:0ME1510517045767-3.81204.1232
L-ARGININEArginineME1510526322-0.71175.1189
L-ASPARAGINEAsparagineME1510536267-0.71133.0610
L-CARNITINECarnitineME15105410917-0.90162.1126
Leu ProLeu-ProME151055--7.27229.1552
L-GLUTAMIC ACIDGlutamic acidME15105633032-0.76148.0607
L-GLUTAMINEGlutamineME1510575961-0.85147.0763
L-HISTIDINEHistidineME1510586274-0.71156.0768
L-HOMOCYSTEINE THIOLACTONEL-Homocysteine thiolactoneME151059134505-0.94118.0325
L-IsoleucineIsoleucineME1510606306-2.03132.1020
L-METHIONINEMethionineME1510616137-1.34150.0588
L-Tryptophan 13C11TryptophanME151062--7.55216.1337
L-TYROSINETyrosineME1510636057-3.25182.0811
L-VALINE/5-AMINOPENTANOATE/L-NORVALINE-ME151064--1.07118.0865
LysoPE (18:1)LPE 18:1ME1510659547071-13.64480.3075
Methionine SulfoxideMethionine sulfoxideME151066847-0.78166.0537
METHYL INDOLE-3-ACETATEIndole-3-methyl acetateME15106774706-10.71190.0866
Monobutyl phthalateMonobutylphthalateME1510688575-12.41223.0962
N-ACETYL-DL-GLUTAMIC ACIDN-Acetylglutamic acidME151069185-2.16190.0710
N-ACETYL-DL-SERINEN-AcetylserineME151070352294-1.06148.0606
N-ACETYL-L-ASPARTIC ACIDN-Acetylaspartic acidME15107165065-1.62176.0557
N-ACETYL-L-LEUCINEN-AcetylleucineME15107270912-7.77174.1122
N-ACETYLNEURAMINATEN-Acetylneuraminic acidME151073439197-0.80310.1121
N-ACETYLPUTRESCINEN-AcetylputrescineME151074122356-1.07131.1179
N-ALPHA-ACETYL-L-LYSINEN(2)-AcetyllysineME15107592907-1.24189.1234
N-Butylbenzenesulfonamide-ME15107619241-11.96214.0883
OrthophosphatePhosphoric acidME1510771061-0.7498.9844
OxPC (20:3(KeKe))-ME151078--7.02588.2988
Pantothenic AcidPantothenic acidME1510796613-6.62220.1187
PEG n5Pentaethylene glycolME15108062551-7.07261.1315
PHENETHYLAMINEPhenylethylamineME1510811001-6.83122.0967
PhenylalaninePhenylalanineME1510826140-6.05166.0863
PHOSPHOCHOLINECholine phosphateME1510831014-0.73184.0734
PICOLINIC ACIDPicolinic acidME1510841018-1.31124.0397
PIPECOLATE/L-PIPECOLIC ACIDPipecolic acidME151085439227-1.29130.0866
ProprionylcarnitineCAR DC3:0ME151086107738-6.69218.1389
PYRIDOXALPyridoxalME1510871050-1.78168.0650
Pyroglutamic AcidPyroglutamic acidME1510887405-1.79130.0500
Resorcinol monoacetateResorcinol monoacetateME1510895055-8.29153.0545
SEROTONINSerotoninME1510905202-6.34177.1025
StachydrineStachydrineME151091115244-1.03144.1023
Sulcatol(R)-SulcatolME15109220745-8.97129.1278
THREONINE/HOMOSERINEThreonine/HomoserineME151093--0.73120.0656
THYMINEThymineME1510941135-3.24127.0503
TRANS-CINNAMATEtrans-Cinnamic acidME151095444539-9.78149.0595
Triethyl phosphateTriethyl phosphateME1510966535-9.33183.0779
TrigonellineTrigonellineME1510975570-0.90138.0549
TryptophanTryptophanME1510986305-7.65205.0976
TYRAMINETyramineME1510995610-4.47138.0917
URACILUracilME1511001174-1.37113.0348
URIDINEUridineME1511016029-2.79267.0593
URIDINE-5-MONOPHOSPHATEUMPME1511026030-1.26325.0438


Analysis: UHPLC 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-Dinitrophenol (herbicide)2,4-DinitrophenolME1511031493-11.02183.0046
2-deoxy-D-galactose (fructose/glucose)-ME151104--1.04163.0612
3-(2-HYDROXYPHENYL)PROPANOATE3-(2-Hydroxyphenyl)propanoic acidME151105873-8.74165.0560
3,4-Dihydroxybenzenesulfonic Acid3,4-Dihydroxybenzenesulfonic acidME151106189003-6.60188.9861
3-AMINO-5-HYDROXYBENZOIC ACID3-Amino-5-hydroxybenzoic acidME151107127115-1.93152.0354
3'-CMP_R13'-CMPME1511086131-1.58322.0456
3'-CMP_R23'-CMPME1511096131-1.70322.0455
3-HYDROXY-3-METHYLGLUTARATE3-Hydroxymethylglutaric acidME1511101662-3.04161.0459
3-Hydroxydecanoic acid3-Hydroxydecanoic acidME15111126612-11.33187.1343
3-HYDROXYPHENYLACETATE3-Hydroxyphenylacetic acidME15111212122-7.46151.0402
3-METHYL-2-OXOVALERIC ACID3-Methyl-2-oxovaleric acidME15111347-6.72129.0561
3-tert-Butyladipic acidSebacic acidME1511145192-9.88201.1131
4-Hydroxyphenylacetate4-Hydroxyphenyl acetateME151115127-8.24151.0403
4-METHYL-2-OXO-PENTANOIC ACIDKetoleucineME15111670-7.32129.0561
4-oxoproline4-Oxo-prolineME151117107541-1.70128.0353
5-HYDROXY-L-TRYPTOPHAN5-Hydroxy-tryptophanME151118144-6.04219.0780
6-Hydroxycaproic acid6-Hydroxycaproic acidME15111914490-7.98131.0714
ADENINEAdenineME151120190-1.43134.0473
ADENOSINE 5'-MONOPHOSPHATEAMPME1511216083-1.61346.0556
ALDOPENTOSEAldopentoseME151122--0.86149.0459
ANTHRANILATE_R12-Aminobenzoic acidME151123227-7.97136.0406
ANTHRANILATE_R22-Aminobenzoic acidME151124227-7.85136.0407
Ascorbic acidVitamin CME15112554670067-1.27175.0237
C6H12O6-HEXOSE/KETOSE/INOSITOLHexoseME151139--0.81179.0559
DISACCHARIDE (6C/6C)/2-alpha-D-glucosyl-D-glucose-ME151140--0.80377.0859
Erythrose 4-PhosphateErythrose 4-phosphateME151141122357-0.82199.0013
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONEGluconic acid/GulonolactoneME151142--0.74195.0508
GLUTATHIONEGlutathioneME151143124886-1.54306.0768
GLYCERIC ACIDGlyceric acidME151144439194-0.82105.0191
HOMOVANILLATEHomovanillic acidME1511451738-7.50181.0506
HYPOXANTHINEHypoxanthineME151146790-2.02135.0316
INDOLE-3-ACETATEIndoleacetic acidME151147802-9.16174.0565
L-2-PHOSPHOGLYCERIC ACID2-Phosphoglyceric acidME151148439278-0.77184.9860
L-METHIONINEMethionineME1511496137-1.34148.0439
L-TYROSINETyrosineME1511506057-3.24180.0668
LysoPI (23:0)LPI 23:0ME151151--9.68669.3990
MALATEMalic acidME15115292824-1.00133.0145
Monobutyl phthalateMonobutylphthalateME1511538575-11.43221.0818
N-ACETYL-DL-GLUTAMIC ACIDN-Acetylglutamic acidME151154185-2.17188.0568
N-ACETYL-DL-SERINEN-AcetylserineME151155352294-1.05146.0460
N-ACETYL-D-MANNOSAMINEN-Acetyl-mannosamineME151156439281-0.99256.0593
N-ACETYL-L-ALANINEN-AcetylalanineME15115788064-2.19130.0511
N-ACETYLNEURAMINATEN-Acetylneuraminic acidME151158439197-0.80308.0995
NALPHA-ACETYL-L-LYSINEN(2)-AcetyllysineME15115992907-1.25187.1089
N-METHYL-L-GLUTAMATEN-Methyl-glutamic acidME151160439377-0.88160.0618
P-Cresol Sulfatep-Cresol sulfateME1511614615423-8.51187.0070
PHOSPHOCHOLINECholine phosphateME1511621014-0.77218.0346
SUCCINATESuccinic acidME1511631110-2.26117.0196
TARTARIC ACIDTartaric acidME151164444305-0.82149.0090
XANTHINEXanthineME1511651188-2.48151.0261


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