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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
1,3-Benzodioxolyl-N-methylbutanamine (MBDB)-ME169329124844-9.15208.1316
2,4-DIHYDROXYPTERIDINELumazineME16933010250-3.50165.0408
2-Hydroxyphenylalanine2-Hydroxy-L-PhenylalanineME1693316950574-3.33182.0813
3,4-Dimethylbenzoic acid3,4-Dimethylbenzoic acidME16933211897-8.52151.0754
3,5-Di-tert-butylbenzaldehyde-ME1693336440942-14.28219.1743
3-AMINO-5-HYDROXYBENZOIC ACID3-Amino-5-hydroxybenzoic acidME169334127115-2.00154.0502
3-METHYL-2-OXINDOLE3-MethyloxindoleME169335150923-8.82148.0757
4-AMINOBUTANOATE (GABA)gamma-Aminobutyric acidME169336119-0.79104.0708
4-GUANIDINOBUTANOATE4-Guanidinobutanoic acidME169337500-1.57146.0925
4-HYDROXY-L-PHENYLGLYCINE4-HydroxyphenylglycineME16933836143-0.81168.0662
4-IMIDAZOLEACETIC ACIDImidazoleacetic acidME16933996215-0.96127.0501
5-AMINOLEVULINIC ACID5-Amino-levulinic acidME169340137-0.78132.0656
5'-DEOXYADENOSINE5'-DeoxyadenosineME169341439182-6.04252.1089
5-Hydroxymethyl-2-furaldehyde_R15-Hydroxymethyl-2-furancarboxaldehydeME169342237332-0.76127.0391
5-Hydroxymethyl-2-furaldehyde_R25-Hydroxymethyl-2-furancarboxaldehydeME169343237332-0.89127.0391
5-Hydroxy-N-formylkynurenine5-Hydroxy-N-formylkynurenineME169344440744-11.13253.0816
5-OXO-L-PROLINEPyroglutamic acidME1693457405-1.76130.0501
Acetaminophen/ParacetamolAcetaminophenME1693461983-6.89152.0708
ADENINEAdenineME169347190-1.42136.0619
ADENOSINEAdenosineME16934860961-5.65268.1037
ALANINE/SARCOSINEAlanine/SarcosineME169349--0.7190.0551
ALDO/KETO-HEXOSEHexoseME169350--0.71203.0525
ASPARTATEAspartic acidME1693515960-0.71134.0449
BETAINEBetaineME169352247-0.80118.0864
BOC-D-Phenylalanine-ME169353637610-11.41166.0864
BOC-L-TyrosineTyrosineME169354117439--182.0812
Caffeine-D3CaffeineME16935513001298-7.88198.1065
CholineCholineME169356305-0.83104.1071
CITRAMALATECitramalic acidME1693571081-2.19171.0265
CITRATECitric acidME169358311-1.86215.0161
Creatine-D3CreatineME169359--0.89135.0958
CREATININECreatinineME169360588-0.92114.0664
CYTIDINECytidineME1693616175-1.55244.0926
CYTOSINECytosineME169362597-0.81112.0504
DEOXYCARNITINE3-DehydroxycarnitineME169363725-1.28146.1176
DEOXYCYTIDINEDeoxycytidineME16936413711-2.15228.0976
DEOXYURIDINEDeoxyuridineME16936513712-4.37251.0635
Dibutyl phthalateDibutyl phthalateME1693663026-14.70279.1588
Dipropylene glycol-ME1693676510-6.51157.0836
D-RiboseRiboseME16936810975657-0.82173.0420
ErgothioneineErgothioneineME1693695351619-1.29231.0975
Erucamide13Z-DocosenamideME1693705365371-16.82338.3412
ERYTHRITOLErythritolME169371222285-0.76145.0495
FormylkynurenineN-Formyl-L-kynurenineME169372910-10.67237.0868
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONEGluconic acid/GulonolactoneME169373--0.72219.0476
GLUTARATEGlutaric acidME169374743-4.64155.0306
Glycyl-L-leucineGly-LeuME16937592843-6.78189.1234
GUANINEGuanineME169376764-1.44152.0568
HEXOSE-DISACCHARIDEHexose disaccharideME169377--0.81365.1047
HYPOXANTHINEHypoxanthineME169378790-1.96137.0459
Isocytosine2-Amino-4-hydroxypyrimidineME16937966950-1.55112.0507
L-ALLOTHREONINEAllothreonineME16938099289-0.89142.0499
L-CARNITINECarnitineME16938110917-0.88162.1125
Leu Pro_R1Leu-ProME169382--7.30229.1545
Leu Pro_R2Leu-ProME169383--7.17229.1545
L-IsoleucineIsoleucineME1693846306-2.14132.1020
L-LEUCINELeucineME169385857-2.49132.1021
L-Leucine 13C6LeucineME169386--2.50138.1222
L-Leucine-D10LeucineME16938716213587-2.46142.1647
L-Phenylalanine 13C6PhenylalanineME169388--6.22172.1065
L-PROLINEProlineME169389145742-0.81116.0708
L-Tyrosine 13C6TyrosineME169390--3.33188.1013
METHYL JASMONATEMethyl jasmonateME1693915281929-11.66225.1484
Monobutyl phthalateMonobutylphthalateME1693928575-12.39223.0965
N-Acetyl-ArginineN-AcetylarginineME16939367427-1.60217.1291
N-ACETYL-DL-GLUTAMIC ACIDN-Acetylglutamic acidME169394185-2.14190.0711
N-ACETYLGLYCINEN-AcetylglycineME16939510972-1.48140.0344
N-ACETYLPUTRESCINEN-AcetylputrescineME169396122356-1.05131.1180
N-BOC-L-Aspartic AcidAspartic acidME16939799718--134.0448
N-BOC-L-tert-Leucine-ME1693982734668-10.86132.1019
N-BOC-L-Tryptophan_R1TryptophanME169399---205.0972
N-BOC-L-Tryptophan_R2TryptophanME169400---327.1310
N-Butylbenzenesulfonamide-ME16940119241-11.88214.0895
NICOTINAMIDENiacinamideME169402936-1.50123.0555
NICOTINAMIDE-N-OXIDENicotinamide N-oxideME169403--1.51139.0504
N-METHYL-D-ASPARTIC ACIDN-Methyl-D-aspartic acidME16940422880-0.77148.0604
NorephedrinePhenylpropanolamineME16940526934-6.36152.1070
Palmitoleic acidPalmitoleic acidME169406445638-14.17255.2316
Pantothenic AcidPantothenic acidME1694076613-6.60220.1178
PEG n5Pentaethylene glycolME16940862551-7.06261.1307
PHENETHYLAMINEPhenylethylamineME1694091001-6.85122.0965
PhenylalaninePhenylalanineME1694106140-6.23166.0864
PICOLINIC ACIDPicolinic acidME1694111018-1.31124.0396
PIPECOLATE/L-PIPECOLIC ACIDPipecolic acidME169412439227-1.19130.0864
PyridinePyridineME1694131049-1.1080.0496
PYRIDOXALPyridoxalME1694141050-1.85168.0656
StachydrineStachydrineME169415115244-0.96144.102
SUCCINATESuccinic acidME1694161110-2.24141.0160
Sulcatol(R)-SulcatolME16941720745-8.96129.1275
Tetrahydrothiophene-1-oxideTetrahydrothiophene-1-oxideME1694181128-2.24105.0370
TRANS-CINNAMALDEHYDECinnamaldehydeME169419637511-7.85133.0606
TRANS-CINNAMATEtrans-Cinnamic acidME169420444539-9.75149.0597
Triethyl phosphateTriethyl phosphateME1694216535-9.31183.0781
TrigonellineTrigonellineME1694225570-0.97138.0551
TryptophanTryptophanME1694236305-7.63205.0974
Tryptophan-2,3,3-D3TryptophanME169424--7.63208.1160
TYRAMINETyramineME1694255610-4.49138.0916
URACILUracilME1694261174-1.35113.0347
URATEUric acidME1694271175-1.78169.0358
URIDINEUridineME1694286029-2.75267.0585
UROCANATEUrocanic acidME169429736715-1.92139.0504


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-DIHYDROXYPTERIDINELumazineME16943010250-3.52163.0264
3-(2-HYDROXYPHENYL)PROPANOATE3-(2-Hydroxyphenyl)propanoic acidME169431873-8.72165.0560
3-Aminosalicylic acid3-Aminosalicylic acidME16943268443-11.04152.0357
3-Hydroxydecanoic acid3-Hydroxydecanoic acidME16943326612-11.30187.1343
3-methyladipic acid3-Methyladipic acidME16943412292-7.85159.0668
3-SULFINO-L-ALANINE3-Sulfino-alanineME1694351549098-0.78152.0026
3-tert-Butyladipic acidSebacic acidME1694365192-9.85201.1137
4-HYDROXYBENZALDEHYDE4-HydroxybenzaldehydeME169437126-8.10121.0299
4-oxoproline4-Oxo-prolineME169438107541-1.78128.0356
6-Hydroxycaproic acid6-Hydroxycaproic acidME16943914490-7.90131.0718
ADENINEAdenineME169440190-1.44134.0476
ALDOPENTOSEAldopentoseME169441--0.85149.0458
ANTHRANILATE2-Aminobenzoic acidME169442227-7.96136.0407
ASPARTATEAspartic acidME16944383887-0.72132.0306
BOC-L-Tyrosine_R1TyrosineME169444---206.0462
BOC-L-Tyrosine_R2TyrosineME169445---280.1195
C6H12O6-HEXOSE/KETOSE/INOSITOLHexoseME169446--0.78179.0564
CITRATECitric acidME169447311-1.87191.0201
CITRIC ACID-13C6Citric acidME16944816217547-1.87197.0400
DEOXYURIDINEDeoxyuridineME16944913712-4.40227.0678
D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTU...-ME169450--0.78193.0358
Dinoterb (herbicide)-ME16945114994-14.31239.0681
DISACCHARIDE (6C/6C)/2-alpha-D-glucosyl-D-glucose-ME169452--0.78377.0862
ETHYLMALONIC ACIDEthylmalonic acidME16945311756-6.06131.0353
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONEGluconic acid/GulonolactoneME169454--0.74195.0513
GLUCOSE/FRUCTOSE_R1HexoseME169455-C00293;C014960.72215.0332
GLUCOSE/FRUCTOSE_R2HexoseME1694565793-0.72217.0300
GLYCERIC ACIDGlyceric acidME169457439194-0.83105.0192
GUANINEGuanineME169458764-1.45150.0422
GuanosineGuanosineME1694596802-6.23282.0848
HYPOXANTHINEHypoxanthineME169460790-1.99135.0315
InosineInosineME1694616021C002940.86267.0725
LACTATELactic acidME169462612-1.2189.0242
L-GLUTAMIC ACIDGlutamic acidME16946333032-0.77146.0462
L-Phenylalanine-13C6PhenylalanineME16946471309396-6.24170.0922
L-TYROSINETyrosineME1694656057-3.35180.0670
L-Tyrosine-13C6TyrosineME16946612144755-3.35186.0870
MALATEMalic acidME16946792824-1.06133.0145
Mono-(2-Ethylhexyl) PhthalateMonoethylhexyl phthalic acidME16946820393-13.53277.1449
Monobutyl phthalateMonobutylphthalateME1694698575-11.40221.0825
N-ACETYL-DL-GLUTAMIC ACIDN-Acetylglutamic acidME169470185-2.16188.0568
N-ACETYL-D-MANNOSAMINEN-Acetyl-mannosamineME169471439281-0.77256.0603
N-ACETYL-L-LEUCINEN-AcetylleucineME16947270912-7.56172.0983
N-ACETYLSEROTONINN-AcetylserotoninME169473903-8.10218.1018
N-BOC-L-Aspartic Acid_R1Aspartic acidME169474---232.0831
N-BOC-L-Aspartic Acid_R2Aspartic acidME169475---158.0098
N-BOC-L-tert-Leucine_R1-ME169476--10.87156.0669
N-BOC-L-tert-Leucine_R2-ME169477--10.87230.1401
N-BOC-L-Tryptophan_R1TryptophanME169478---303.1356
N-BOC-L-Tryptophan_R2TryptophanME169479---229.0622
N-METHYL-L-GLUTAMATEN-Methyl-glutamic acidME169480439377-0.81160.0619
Salicylic Acid-D4Salicylic acidME16948146782907-9.96141.0500
SUCCINATESuccinic acidME1694821110-2.26117.0195
SUCCINIC ACID-13C4Succinic acidME16948316213533-2.26121.0331
SulfoacetaldehydeSulfoacetaldehydeME169484160226-0.74122.9760
Tryptophan-2,3,3-D3TryptophanME169485--7.63206.1018
URATEUric acidME1694861175-1.79167.0212
URIDINEUridineME1694876029-2.78243.0625
XANTHINEXanthineME1694881188-2.44151.0264
Xylenesulfonate-ME16948911868-8.24185.0282


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