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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
2,4-DIHYDROXYPTERIDINELumazineME16674810250-3.76187.0226
2-Aminonicotinic acid2-Aminonicotinic acidME16674918496-1.13139.0542
2-Hydroxyphenylalanine2-Hydroxy-L-PhenylalanineME1667506950574-3.38182.0806
3,4-DIHYDROXY-L-PHENYLALANINEDOPAME1667516047-2.29198.0758
3,5-Di-tert-butylbenzaldehyde-ME1667526440942-14.30219.1745
4-AMINOBUTANOATE (GABA)gamma-Aminobutyric acidME166753119-0.79104.0705
4-GUANIDINOBUTANOATE4-Guanidinobutanoic acidME166754500-1.58146.0921
5-AMINOLEVULINIC ACID5-Amino-levulinic acidME166755137-0.73132.0655
5-Hydroxymethyl-2-furaldehyde5-Hydroxymethyl-2-furancarboxaldehydeME166756237332-0.84127.0388
5-METHYLCYTOSINE HYDROCLORIDE5-MethylcytosineME16675765040-1.09126.0663
5-OXO-L-PROLINEPyroglutamic acidME1667587405-1.75130.0498
ADENINEAdenineME166759190-1.43136.0617
ALDO/KETO-HEXOSEHexoseME166760--0.73203.0518
AllopurinolAllopurinolME1667612094-6.10137.0455
ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE-ME166762--0.89162.0760
BETAINE_R1BetaineME166763247-0.80118.0860
BETAINE_R2BetaineME166764247-0.93118.0860
Bis(2-ethylhexyl) phthalateBis(2-ethylhexyl)phthalateME1667658343-16.63391.2840
BOC-D-Phenylalanine_R1-ME166766--11.43166.0858
BOC-D-Phenylalanine_R2-ME166767--11.43288.1191
BOC-L-Tyrosine_R1TyrosineME166768---182.0806
BOC-L-Tyrosine_R2TyrosineME166769---304.1144
Caffeine-D3CaffeineME16677013001298-7.90198.1065
CholineCholineME166771305-0.82104.1071
CITRULLINECitrullineME1667729750-0.76176.1027
CREATINECreatineME166773586-0.89132.0764
Creatine-D3CreatineME166774--0.89135.0953
CYTIDINECytidineME1667756175-1.56244.0924
DEOXYCYTIDINEDeoxycytidineME16677713711-2.18228.0970
Dibutyl phthalateDibutyl phthalateME1667783026-14.73279.1584
Dipropylene glycol-ME1667796510-6.48157.0834
Dipropyleneglycol dibenzoate-ME16678089272-14.60343.1535
D-(+)-RAFFINOSERaffinoseME166776439242-0.84527.1590
D-RiboseRiboseME16678110975657-0.82173.0419
Erucamide13Z-DocosenamideME1667825365371-16.97338.3418
ERYTHRITOLErythritolME166783222285-0.84145.0492
GLYCEROLGlycerolME166784753-0.77115.0385
GUANINEGuanineME166785764-1.45152.0563
HEXOSE-DISACCHARIDEHexose disaccharideME166786--0.84365.1052
HYPOXANTHINEHypoxanthineME166787790-1.97137.0455
Isocytosine2-Amino-4-hydroxypyrimidineME16678866950-1.56112.0504
L-2-PHOSPHOGLYCERIC ACID2-Phosphoglyceric acidME166789439278-0.72186.9996
L-CARNITINECarnitineME16679010917-0.94162.1123
L-CYSTATHIONINECystathionineME166791439258-0.73223.0741
LEUCINE_R1LeucineME166793857-2.52132.1016
LEUCINE_R2LeucineME166794857-2.35132.1016
Leu ProLeu-ProME166792--7.33229.1544
L-GLUTAMINEGlutamineME1667955961-0.71147.0759
L-Leucine 13C6LeucineME166796--2.52138.1222
L-Leucine-D10LeucineME16679716213587-2.49142.1644
L-LYSINELysineME1667985962-0.79147.1124
L-Phenylalanine 13C6PhenylalanineME166799--6.27172.1066
L-PROLINEProlineME166800145742-0.83116.0705
L-Tryptophan 13C11TryptophanME166801--7.66216.1335
L-Tyrosine 13C6TyrosineME166802--3.38188.1007
Methionine SulfoxideMethionine sulfoxideME166803847-0.76166.0532
METHYL JASMONATEMethyl jasmonateME1668045281929-11.69225.1475
Monobutyl phthalateMonobutylphthalateME1668058575-12.42223.0965
N-ACETYL-L-ASPARTIC ACIDN-Acetylaspartic acidME16680665065-1.41176.0551
N-BOC-L-Aspartic Acid_R1Aspartic acidME166807---134.0445
N-BOC-L-Aspartic Acid_R2Aspartic acidME166808---256.0786
N-BOC-L-tert-Leucine-ME1668092734668-10.88132.1015
N-BOC-L-Tryptophan_R1TryptophanME166810---205.0967
N-BOC-L-Tryptophan_R2TryptophanME166811---327.1296
N-Butylbenzenesulfonamide-ME16681219241-11.90214.0895
NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINEN-6-TrimethyllysineME166813440120-0.71189.1597
NICOTINAMIDENiacinamideME166814936-1.57123.0550
N-METHYL-D-ASPARTIC ACIDN-Methyl-D-aspartic acidME16681522880-0.74148.0604
PEG n5Pentaethylene glycolME16681662551-7.07261.1298
PHENETHYLAMINEPhenylethylamineME1668171001-6.89122.0966
PhenylalaninePhenylalanineME1668186140-6.27166.0858
PHOSPHOCHOLINECholine phosphateME1668191014-0.71184.0728
PYRIDOXALPyridoxalME1668201050-1.87168.0654
Sulcatol(R)-SulcatolME16682120745-8.99129.1270
Tetrahydrothiophene-1-oxideTetrahydrothiophene-1-oxideME1668221128-2.23105.0368
THREONINE/HOMOSERINEThreonine/HomoserineME166823--0.72120.0653
Triethyl phosphateTriethyl phosphateME1668246535-9.35183.0782
TryptophanTryptophanME1668256305-7.66205.0968
Tryptophan-2,3,3-D3TryptophanME166826--7.65208.1162
URACILUracilME1668271174-1.35113.0344
URATEUric acidME1668281175-1.77169.0357
URIDINEUridineME1668296029-2.74267.0579


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
3-HYDROXY-3-METHYLGLUTARATE3-Hydroxymethylglutaric acidME1668301662-2.93161.0454
3-methyladipic acid3-Methyladipic acidME16683112292-7.86159.0663
3-tert-Butyladipic acidSebacic acidME1668325192-9.87201.1136
4-HYDROXYBENZALDEHYDE4-HydroxybenzaldehydeME166833126-8.05121.0296
4-oxoproline4-Oxo-prolineME166834107541-1.77128.0351
Ascorbic acidVitamin CME16683554670067-1.16175.0249
ASPARTATEAspartic acidME16683683887-0.71132.0299
BOC-L-Tyrosine_R1TyrosineME166837---206.0458
BOC-L-Tyrosine_R2TyrosineME166838---280.1194
C12H22O11-DISACCHARIDE-(6C/6C; GLC-GLC/GLC-FRC/GAL...-ME166839--0.79341.1087
C6H12O6-HEXOSE/KETOSE/INOSITOLHexoseME166840--0.77179.0563
CITRAMALATECitramalic acidME1668411081-2.20147.0299
CITRATECitric acidME166842311-1.85191.0198
CITRIC ACID-13C6Citric acidME16684316217547-1.85197.0392
CREATINECreatineME166844586-0.90130.0621
D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTU...-ME166845--0.85193.0350
DIHYDROXYACETONE PHOSPHATEDihydroxyacetone phosphateME166846668-0.71168.9902
DISACCHARIDE (6C/6C)/2-alpha-D-glucosyl-D-glucose-ME166847--0.79377.0859
D-SACCHARIC ACIDGlucaric acidME16684833037-0.71209.0303
Fumaric AcidFumaric acidME166849444972C001222.02115.0036
GLUCOSE/FRUCTOSEHexoseME166850-C00293/C014960.72215.0327
GlyceraldehydeGlyceraldehydeME166851751C021540.7489.0239
GLYCERALDEHYDE/LACTATE-ME166852--1.2189.0237
GLYCEROL 2-PHOSPHATE/SN-GLYCEROL 3-PHOSPHATEPhosphoglyceric acidME166853--0.71171.0061
GUANINEGuanineME166854764-1.47150.0421
HYPOXANTHINEHypoxanthineME166855790-1.99135.0313
L-2-PHOSPHOGLYCERIC ACID2-Phosphoglyceric acidME166856439278-0.72184.9853
L-CARNITINECarnitineME16685710917-1.08196.0722
L-GLUTAMIC ACIDGlutamic acidME16685833032-0.75146.0457
L-GLUTAMINEGlutamineME1668595961-0.72145.0615
L-Phenylalanine-13C6PhenylalanineME16686071309396-6.28170.0915
L-Tryptophan-13C11TryptophanME166861--7.65214.1190
L-TYROSINETyrosineME1668626057-3.41180.0662
L-Tyrosine-13C6TyrosineME16686312144755-3.41186.0867
MALATEMalic acidME16686492824-1.05133.0139
Mono-(2-Ethylhexyl) PhthalateMonoethylhexyl phthalic acidME16686520393-13.54277.1445
Monobutyl phthalateMonobutylphthalateME1668668575-11.42221.0821
N-ACETYL-L-ASPARTIC ACIDN-Acetylaspartic acidME16686765065-1.42174.0408
N-ACETYLNEURAMINATEN-Acetylneuraminic acidME166868439197-0.79308.0981
N-BOC-L-Aspartic Acid_R1Aspartic acidME166869---232.0830
N-BOC-L-Aspartic Acid_R2Aspartic acidME166870---158.0089
N-BOC-L-tert-Leucine_R1-ME166871--10.88156.0664
N-BOC-L-tert-Leucine_R2-ME166872--10.88230.1392
N-BOC-L-Tryptophan_R1TryptophanME166873---229.0614
N-BOC-L-Tryptophan_R2TryptophanME166874---303.1340
Salicylic Acid-D4Salicylic acidME16687546782907-9.95141.0495
SARCOSINE/BETA-ALANINE-ME166876--0.8988.0398
SUCCINATESuccinic acidME1668771110-2.24117.0189
SUCCINIC ACID-13C4Succinic acidME16687816213533-2.25121.0328
TAURINETaurineME1668791123-0.70124.0074
THREONINE/HOMOSERINEThreonine/HomoserineME166880--0.73118.0510
TryptophanTryptophanME1668816305-7.65203.0824
Tryptophan-2,3,3-D3TryptophanME166882--7.65206.1015
URACILUracilME1668831174-1.35111.0196
URATEUric acidME1668841175-1.79167.0208
URIDINEUridineME1668856029-2.77243.0613
XANTHINEXanthineME1668861188-2.45151.0257


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