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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
6C-SUGAR ALCOHOL-ME169155--0.71205.0681
L-GLUTAMINEGlutamineME1692035961-0.71147.0763
N(PAI)-METHYL-L-HISTIDINE3-MethylhistidineME16921564969-0.71170.0922
OrthophosphatePhosphoric acidME1692281061-0.7198.9843
TAURINETaurineME1692391123-0.71126.0218
ASPARTATEAspartic acidME1691635960-0.72134.0449
GLYCINEGlycineME169187750-0.7276.0393
DIETHANOLAMINEDiethanolamineME1691778113-0.74106.0862
GLUCOSAMINE/MANNOSAMINE-ME169184--0.74180.0862
THREONINE/HOMOSERINEThreonine/HomoserineME169241--0.74120.0656
N-METHYL-D-ASPARTIC ACIDN-Methyl-D-aspartic acidME16922622880-0.75148.0604
GLYCEROLGlycerolME169186753-0.76115.0384
Methionine SulfoxideMethionine sulfoxideME169213847-0.76166.0532
5-AMINOLEVULINIC ACID5-Amino-levulinic acidME169152137-0.77132.0661
D-Ribose_R1RiboseME16918110975657-0.77173.0415
GUANIDINOACETATEGuanidoacetic acidME169188763-0.77118.0614
ALLANTOINAllantoinME169158204-0.79159.0513
BETAINEBetaineME169164247-0.80118.0863
5-Hydroxymethyl-2-furaldehyde5-Hydroxymethyl-2-furancarboxaldehydeME169153237332-0.83127.0388
HEXOSE-DISACCHARIDEHexose disaccharideME169190--0.83365.1046
L-PROLINEProlineME169209145742-0.83116.0707
4-AMINOBUTANOATE (GABA)gamma-Aminobutyric acidME169148119-0.84104.0707
CholineCholineME169169305-0.84104.1069
Creatine-D3CreatineME169172--0.88135.0954
D-Ribose_R2RiboseME16918210975657-0.88173.0420
ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE-ME169160--0.89162.0760
CREATINECreatineME169171586-0.89132.0767
CREATININECreatinineME169173588-0.91114.0664
L-CARNITINECarnitineME16919910917-0.94162.1126
L-VALINE/5-AMINOPENTANOATE/L-NORVALINE-ME169212--0.98118.0863
(R)-MALATED-Malic acidME16913992824-0.98157.0118
N-BOC-L-tert-Leucine-ME1692212734668-10.87132.1019
N-ACETYLPUTRESCINEN-AcetylputrescineME169218122356-1.10131.1180
PIPECOLATE/L-PIPECOLIC ACIDPipecolic acidME169233439227-1.11130.0862
BOC-D-Phenylalanine-ME169166637610-11.41166.0862
3-UREIDOPROPIONATEUreidopropionic acidME169146111-1.15133.0607
N-Butylbenzenesulfonamide-ME16922419241-11.88214.0896
N-ALPHA-ACETYL-L-LYSINEN(2)-AcetyllysineME16921992907-1.21189.1232
5,6-DIHYDROURACILDihydrouracilME169151649-1.23115.0504
DEOXYCARNITINE3-DehydroxycarnitineME169175725-1.23146.1176
StachydrineStachydrineME169236115244-1.24144.1017
Monobutyl phthalateMonobutylphthalateME1692148575-12.40223.0963
NORADRENALINEXi-NorepinephrineME169227439260-1.27170.0797
URACILUracilME1692461174-1.31113.0347
DiphenylamineDiphenylamineME16917811487-13.67170.0963
ADENINEAdenineME169156190-1.40136.0618
3,5-Di-tert-butylbenzaldehyde-ME1691446440942-14.28219.1742
N-ACETYL-L-ASPARTIC ACIDN-Acetylaspartic acidME16921765065-1.43176.0555
GalaxolidoneGalaxolidoneME16918369131857-14.52273.1848
Dipropyleneglycol dibenzoate-ME16918089272-14.58343.1544
GUANINEGuanineME169189764-1.46152.0561
Dibutyl phthalateDibutyl phthalateME1691763026-14.66279.1592
CYTIDINECytidineME1691746175-1.52244.0930
Isocytosine_R12-Amino-4-hydroxypyrimidineME16919566950-1.52112.0506
NICOTINAMIDENiacinamideME169225936-1.53123.0553
4-GUANIDINOBUTANOATE4-Guanidinobutanoic acidME169149500-1.56146.0925
L-METHIONINEMethionineME1692076137-1.62150.0578
Bis(2-ethylhexyl) phthalateBis(2-ethylhexyl)phthalateME1691658343-16.57391.2847
PYRIDINE-2,3-DICARBOXYLATEQuinolinic acidME1692351066-1.66168.0278
5-OXO-L-PROLINEPyroglutamic acidME1691547405-1.72130.0501
URATEUric acidME1692471175-1.73169.0358
CITRATECitric acidME169170311-1.80215.0162
3-AMINO-4-HYDROXYBENZOIC ACID3-Amino-4-hydroxybenzoic acidME16914565083-1.81154.0491
Isocytosine_R22-Amino-4-hydroxypyrimidineME16919666950-1.90112.0506
HYPOXANTHINEHypoxanthineME169193790-1.92137.0458
UROCANATEUrocanic acidME169249736715-1.95139.0504
Tetrahydrothiophene-1-oxideTetrahydrothiophene-1-oxideME1692401128-2.19105.0368
SUCCINATESuccinic acidME1692371110-2.20141.0144
LEUCINE_R2LeucineME169202857-2.24132.1019
L-Leucine-D10LeucineME16920616213587-2.48142.1647
LEUCINE_R1LeucineME169201857-2.51132.1019
L-Leucine 13C6LeucineME169205--2.52138.1219
3,4-DIHYDROXY-L-PHENYLALANINEDOPAME1691426047-2.56198.0741
URIDINEUridineME1692486029-2.67267.0585
2-Hydroxyphenylalanine2-Hydroxy-L-PhenylalanineME1691416950574-3.33182.0809
L-Tyrosine 13C6TyrosineME169211--3.33188.1011
4-ACETAMIDOBUTANOATE4-Acetamidobutanoic acidME16914718189-3.35168.0635
4-QUINOLINECARBOXYLIC ACID4-Quinolinecarboxylic acidME16915010243-3.63196.0388
Glutathione DisulfideOxidized glutathioneME16918565359-3.80307.0822
ADENOSINEAdenosineME16915760961-5.57268.1038
AllopurinolAllopurinolME1691592094-6.07137.0458
L-Phenylalanine 13C6PhenylalanineME169208--6.26172.1061
PhenylalaninePhenylalanineME1692326140-6.26166.0862
L-KYNURENINEKynurenineME169204161166-6.50209.0917
Dipropylene glycol-ME1691796510-6.55157.0837
Pantothenic AcidPantothenic acidME1692296613-6.61220.1175
ProprionylcarnitineCAR DC3:0ME169234107738-6.77218.1385
PHENETHYLAMINEPhenylethylamineME1692311001-6.91122.0963
PEG n5Pentaethylene glycolME16923062551-7.06261.1300
Leu ProLeu-ProME169200--7.33229.1548
IsobutyrylcarnitineCAR 3:0;2MeME16919410177002-7.42232.1536
L-Tryptophan 13C11TryptophanME169210--7.65216.1340
TryptophanTryptophanME1692446305-7.65205.0974
Tryptophan-2,3,3-D3TryptophanME169245--7.65208.1155
ANTHRANILATE-Water-ME169162--7.74120.0444
Kynurenic AcidKynurenic acidME1691983845-7.75190.0495
N6-(DELTA2-ISOPENTENYL)-ADENINEN6-IsopentenyladenineME16921692180-7.82204.1229
Caffeine-D3CaffeineME16916813001298-7.89198.1059
Hippuric AcidHippuric acidME169191464-7.91180.0666
Hydroxyhippuric acidHydroxyhippuric acidME16919210253-7.92196.0394
IsovalerylcarnitineCAR 4:0;3MeME169197169235-8.11246.1697
Anthranilate2-Aminobenzoic acidME169161227-8.35120.0444
3,4-Dimethylbenzoic acid3,4-Dimethylbenzoic acidME16914311897-8.53151.0753
Sulcatol(R)-SulcatolME16923820745-8.98129.1274
2',4'-DIHYDROXYACETOPHENONE2',4'-DihydroxyacetophenoneME1691406990-9.01153.0548
Triethyl phosphateTriethyl phosphateME1692436535-9.33183.0778
TRANS-CINNAMATEtrans-Cinnamic acidME169242444539-9.76149.0596
BOC-L-TyrosineTyrosineME169167117439--182.0809
N-BOC-L-Aspartic AcidAspartic acidME16922099718--134.0449
N-BOC-L-Tryptophan_R1TryptophanME169222---205.0973
N-BOC-L-Tryptophan_R2TryptophanME169223---327.1306


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
GLUCOSE/FRUCTOSE_R1HexoseME169283-C00293;C014960.71215.0331
GLUCOSE/FRUCTOSE_R2HexoseME1692845793-0.71217.0296
TAURINETaurineME1693211123-0.71124.0071
ASPARTATEAspartic acidME16927183887-0.72132.0300
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONEGluconic acid/GulonolactoneME169282--0.72195.0509
L-GLUTAMINEGlutamineME1692935961-0.72145.0616
D-SACCHARIC ACIDGlucaric acidME16928033037-0.73209.0305
L-GLUTAMIC ACIDGlutamic acidME16929233032-0.76146.0459
PHOSPHO(ENOL)PYRUVIC ACIDPhosphoenolpyruvic acidME1693161005-0.78166.9747
D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTU...-ME169278--0.79193.0356
N-ACETYLNEURAMINATEN-Acetylneuraminic acidME169306439197-0.79308.0983
3-SULFINO-L-ALANINE3-Sulfino-alanineME1692571549098-0.80152.0023
ALLANTOINAllantoinME169269204-0.80157.0368
GLYCERIC ACIDGlyceric acidME169286439194-0.82105.0192
ALDOPENTOSEAldopentoseME169268--0.83149.0456
DISACCHARIDE (6C/6C)/2-alpha-D-glucosyl-D-glucose-ME169279--0.83377.0865
CREATINECreatineME169277586-0.89130.0623
N-METHYL-L-GLUTAMATEN-Methyl-glutamic acidME169313439377-0.89160.0616
SARCOSINE/BETA-ALANINE-ME169318--0.9088.0400
ISOCITRIC ACID_R2Isocitric acidME1692901198-0.95191.0201
MALATE_R1Malic acidME16929892824-1.04133.0140
ISOCITRIC ACID_R1Isocitric acidME1692891198-1.07191.0201
N-BOC-L-tert-Leucine_R1-ME169309--10.87156.0663
N-BOC-L-tert-Leucine_R2-ME169310--10.87230.1391
N-ACETYL-DL-SERINEN-AcetylserineME169302352294-1.14146.0459
OROTIC ACIDOrotic acidME169314967-1.14155.0099
Monobutyl phthalateMonobutylphthalateME1693008575-11.40221.0825
N-ACETYLGLYCINEN-AcetylglycineME16930310972-1.16116.0353
GLYCERALDEHYDE/LACTATE-ME169285--1.1989.0236
MALATE_R2Malic acidME16929992824-1.19133.0140
URACILUracilME1693231174-1.32111.0198
N-ACETYL-L-ASPARTIC ACIDN-Acetylaspartic acidME16930465065-1.38174.0410
ADENINEAdenineME169267190-1.42134.0472
4-oxoproline4-Oxo-prolineME169264107541-1.74128.0352
URATEUric acidME1693241175-1.76167.0211
CITRATECitric acidME169275311-1.82191.0201
CITRIC ACID-13C6Citric acidME16927616217547-1.82197.0393
HYPOXANTHINEHypoxanthineME169288790-1.95135.0308
UROCANATEUrocanic acidME169326736715-2.00137.0357
ALPHA-HYDROXYISOBUTYRIC ACID2-Hydroxyisobutyric acidME16927011671-2.09103.0398
CITRAMALATECitramalic acidME1692741081-2.17147.0301
SUCCINATESuccinic acidME1693191110-2.21117.0191
SUCCINIC ACID-13C4Succinic acidME16932016213533-2.21121.0330
XANTHINEXanthineME1693281188-2.39151.0259
URIDINEUridineME1693256029-2.72243.0616
N-Acetylaspartylglutamic acidN-Acetyl-Asp-GluME1693015255-2.85303.0837
3-HYDROXY-3-METHYLGLUTARATE3-Hydroxymethylglutaric acidME1692551662-2.90161.0457
L-TYROSINETyrosineME1692966057-3.36180.0665
L-Tyrosine-13C6TyrosineME16929712144755-3.36186.0870
4-ACETAMIDOBUTANOATE_R24-Acetamidobutanoic acidME16926018189-3.52144.0666
4-ACETAMIDOBUTANOATE_R14-Acetamidobutanoic acidME16925918189-3.79144.0666
ETHYLMALONIC ACIDEthylmalonic acidME16928111756-6.01131.0349
L-Phenylalanine-13C6PhenylalanineME16929471309396-6.27170.0918
3,4-Dihydroxybenzenesulfonic Acid3,4-Dihydroxybenzenesulfonic acidME169254189003-6.40188.9864
4-Hydroxybenzenesulfonic Acid4-Hydroxybenzenesulfonic acidME1692624765-6.92172.9914
2-Hydroxyhippuric acidSalicyluric acidME16925010253-7.36194.0457
HOMOVANILLATEHomovanillic acidME1692871738-7.47181.0504
6-Hydroxycaproic acid_R16-Hydroxycaproic acidME16926514490-7.58131.0713
N-ACETYL-L-LEUCINEN-AcetylleucineME16930570912-7.58172.0977
2-HYDROXYPHENYLACETIC ACID2-Hydroxyphenylacetic acidME16925111914-7.60151.0400
L-Tryptophan-13C11TryptophanME169295--7.65214.1193
Tryptophan-2,3,3-D3TryptophanME169322--7.65206.1009
Kynurenic AcidKynurenic acidME1692913845-7.66188.0353
VanilloylglycineVanilloylglycineME1693273083688-7.67224.0569
3-methyladipic acid3-Methyladipic acidME16925612292-7.85159.0665
6-Hydroxycaproic acid_R26-Hydroxycaproic acidME16926614490-7.87131.0713
4-HYDROXYBENZALDEHYDE4-HydroxybenzaldehydeME169261126-8.05121.0296
4-Hydroxyphenylacetate4-Hydroxyphenyl acetateME169263127-8.18151.0400
P-Cresol Sulfatep-Cresol sulfateME1693154615423-8.40187.0066
3-(2-HYDROXYPHENYL)PROPANOATE_R23-(2-Hydroxyphenyl)propanoic acidME169253873-8.60165.0558
3-(2-HYDROXYPHENYL)PROPANOATE_R13-(2-Hydroxyphenyl)propanoic acidME169252873-8.80165.0558
3-tert-Butyladipic acidSebacic acidME1692585192-9.85201.1136
Salicylic Acid-D4Salicylic acidME16931746782907-9.94141.0497
BOC-L-Tyrosine_R1TyrosineME169272---206.0461
BOC-L-Tyrosine_R2TyrosineME169273---280.1181
N-BOC-L-Aspartic Acid_R1Aspartic acidME169307---232.0827
N-BOC-L-Aspartic Acid_R2Aspartic acidME169308---158.0092
N-BOC-L-Tryptophan_R1TryptophanME169311---229.0617
N-BOC-L-Tryptophan_R2TryptophanME169312---303.1345


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