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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
3-HYDROXYANTHRANILIC ACID3-Hydroxyanthranilic acidME16565486-5.19154.0496
3-(Hydroxyphenyl) Propionic Acid3-(3-Hydroxyphenyl)propanoic acidME16564991-6.08167.0699
3-UREIDOPROPIONATEUreidopropionic acidME165656111-1.16133.0606
4-AMINOBUTANOATE (GABA)gamma-Aminobutyric acidME165657119-0.80104.0706
5-AMINOLEVULINIC ACID_R15-Amino-levulinic acidME165662137-0.74132.0654
5-AMINOLEVULINIC ACID_R25-Amino-levulinic acidME165663137-1.10132.0655
5-AMINOLEVULINIC ACID_R35-Amino-levulinic acidME165664137-1.00132.0655
5-HYDROXY-L-TRYPTOPHAN5-Hydroxy-tryptophanME165666144-6.88221.0916
N-ACETYL-DL-GLUTAMIC ACIDN-Acetylglutamic acidME165798185-2.14190.0709
ADENINEAdenineME165676190-1.39136.0617
ALLANTOINAllantoinME165679204-0.80159.0510
Anthranilate2-Aminobenzoic acidME165681227-8.62120.0444
BETAINEBetaineME165684247-0.80118.0861
CholineCholineME165694305-0.82104.107
CITRATE_R1Citric acidME165696311-1.85215.0159
CITRATE_R2Citric acidME165697311-1.85193.0342
Gallic AcidGallic acidME165715370-7.09171.0344
Hippuric AcidHippuric acidME165736464-7.93180.0653
4-GUANIDINOBUTANOATE4-Guanidinobutanoic acidME165658500-1.55146.0923
1-AMINOCYCLOPROPANE-1-CARBOXYLATE1-Aminocyclopropanecarboxylic acidME165643535-0.74102.0549
CREATINECreatineME165699586-0.89132.0766
CREATININECreatinineME165701588-0.91114.0662
L-(+)-Lactic AcidLactic acidME165745612-0.7591.0389
5,6-DIHYDROURACILDihydrouracilME165661649-1.29115.0502
DIHYDROXYACETONE PHOSPHATEDihydroxyacetone phosphateME165706668-0.61171.0060
BUTYROBETAINE3-DehydroxycarnitineME165688725C011811.16146.1174
GLUTARATEGlutaric acidME165719743-4.62155.0314
GLYCEROLGlycerolME165720753-0.79115.0365
HypoxanthineHypoxanthineME165738790-6.07137.0457
HYPOXANTHINEHypoxanthineME165739790-1.94137.0458
INDOLE-3-ACETATEIndoleacetic acidME165740802-9.17176.0698
6-DEOXY-HEXOSE-ME165671840-0.82187.0574
Methionine SulfoxideMethionine sulfoxideME165789847-0.76166.0531
L-LEUCINELeucineME165759857-2.48132.1019
3-(2-HYDROXYPHENYL)PROPANOATE3-(2-Hydroxyphenyl)propanoic acidME165648873-8.37167.0699
FormylkynurenineN-Formyl-L-kynurenineME165713910-10.67237.0866
NICOTINAMIDENiacinamideME165812936-1.53123.0553
PHENETHYLAMINEPhenylethylamineME1658261001-6.85122.0964
PHOSPHOCHOLINECholine phosphateME1658281014-0.97184.0717
DL-5-HYDROXYLYSINE5-HydroxylysineME1657111029-0.67163.1076
PYRIDOXALPyridoxalME1658321050-1.84168.0651
PYRIDOXINEPyridoxineME1658331054-2.82170.0805
PYRIDINE-2,3-DICARBOXYLATEQuinolinic acidME1658311066-1.76168.0277
CITRAMALATECitramalic acidME1656951081-2.13171.0263
SPERMIDINESpermidineME1658381102-0.62146.1650
SPERMINESpermineME1658391103-0.64203.2227
SUCCINATESuccinic acidME1658431110-2.24141.0156
TAURINETaurineME1658461123-0.72126.0219
Tetrahydrothiophene-1-oxideTetrahydrothiophene-1-oxideME1658601128-2.24105.0368
THIAMINEThiamineME1658611130C003781.17265.1109
THYMINEThymineME1658641135-3.20127.0502
URACILUracilME1658701174-1.33113.0346
URATEUric acidME1658711175-1.76169.0354
3-HYDROXY-3-METHYLGLUTARATE3-Hydroxymethylglutaric acidME1656531662-2.92185.0417
3-METHOXYTYRAMINE3-MethoxytyramineME1656551669-6.18168.1017
5-hydroxyindoleacetic acid5-Hydroxyindoleacetic acidME1656651826-6.47192.0653
Acetaminophen/Paracetamol_R1AcetaminophenME1656731983-6.85152.0704
Acetaminophen/Paracetamol_R2AcetaminophenME1656741983-7.00152.0703
CamphorCamphorME1656902537-9.86153.1273
Dibutyl phthalateDibutyl phthalateME1657053026-14.71279.1586
LidocaineLidocaineME1657553676-8.49235.1801
IohexolIohexolME1657413730-6.54821.8869
Kynurenic AcidKynurenic acidME1657443845-7.69190.0496
2-Phenylglycine2-PhenylglycineME1656473866-7.94152.0703
SEROTONINSerotoninME1658365202-6.85177.1020
SEROTONIN-NH3SerotoninME1658375202-6.84160.0754
TrigonellineTrigonellineME1658675570-0.86138.0534
2-AMINOPHENOL2-AminophenolME1656455801-1.82110.0602
L-SERINESerineME1657685951-0.71106.0498
ASPARTATE_R1Aspartic acidME1656825960-0.75134.0447
ASPARTATE_R2Aspartic acidME1656835960-0.86134.0446
L-GLUTAMINEGlutamineME1657535961-0.73147.0762
L-LYSINELysineME1657625962-0.63147.1126
URIDINEUridineME1658726029-2.73267.0583
L-METHIONINE_R1MethionineME1657636137-1.37150.0582
L-METHIONINE_R2MethionineME1657646137-1.68150.0582
L-PhenylalaninePhenylalanineME1657656140-6.23166.0861
ORNITHINEOrnithineME1658226262-0.62133.0970
L-ASPARAGINEAsparagineME1657486267-0.71133.0607
L-HISTIDINEHistidineME1657546274-0.70156.0766
L-TryptophanTryptophanME1657696305-7.63205.0970
L-IsoleucineIsoleucineME1657566306-2.19132.1019
L-ARGININEArginineME1657476322-0.71175.1187
QUINATEQuinic acidME1658356508-0.77193.0704
Dipropylene glycol-ME1657096510-6.46157.0834
Triethyl phosphateTriethyl phosphateME1658666535-9.31183.0780
Pantothenic AcidPantothenic acidME1658246613-6.61220.1174
Taurocholic acid_R1Taurocholic acidME1658476675-10.06516.2979
Taurocholic acid_R2Taurocholic acidME1658486675-10.06538.2799
6-Quinolincarboxylic Acid1-NitronaphthaleneME1656726849-7.91174.0547
Pyroglutamic AcidPyroglutamic acidME1658347405-1.76130.0499
Bis(2-ethylhexyl) phthalateBis(2-ethylhexyl)phthalateME1656858343-16.60391.2834
Dipropyl phthalateDipropyl phthalateME1657088559-13.68251.1272
Monobutyl phthalateMonobutylphthalateME1657928575-12.40223.0961
CITRULLINECitrullineME1656989750-0.77176.1027
GLYCOCHOLATEGlycocholic acidME16572210140-9.93466.3156
Hydroxyhippuric acidHydroxyhippuric acidME16573710253-7.93196.0390
Syringic AcidSyringic acidME16584510742-7.30199.0599
L-CARNITINECarnitineME16574910917-0.93162.1123
N-ACETYLGLYCINEN-AcetylglycineME16580110972-1.15140.0319
DiphenylamineDiphenylamineME16570711487-13.68170.0963
3,4-Dimethylbenzoic acid3,4-Dimethylbenzoic acidME16565011897-8.50151.0752
1,2-Benzisothiazolin-3-one1,2-Benzisothiazol-3(2H)-oneME16564117520-9.93152.0163
Sulcatol(R)-SulcatolME16584420745-8.96129.1273
N-METHYL-D-ASPARTIC ACIDN-Methyl-D-aspartic acidME16581322880-0.76148.0602
D-(+)-GALACTOSAMINEGalactosamineME16570224154-0.80202.0705
1-METHYLADENOSINE1-MethyladenosineME16564427476-5.95282.1192
4-HYDROXY-L-PHENYLGLYCINE4-HydroxyphenylglycineME16565936143-0.73168.0651
PEG n5Pentaethylene glycolME16582562551-7.06261.1304
N-MethylnicotinamideN-MethylnicotinamideME16581464950-0.88137.0707
3-AMINOISOBUTANOATE3-Aminoisobutanoic acidME16565264956-1.13104.0706
N(PAI)-METHYL-L-HISTIDINE3-MethylhistidineME16579464969-0.73170.0921
5-METHYLCYTOSINE HYDROCLORIDE5-MethylcytosineME16566965040-1.09126.0662
N-ACETYL-L-ASPARTIC ACIDN-Acetylaspartic acidME16580465065-1.36176.0552
N-Acetyl-ArginineN-AcetylarginineME16579767427-1.53217.1292
N1-Methyl-2-pyridone-5-carboxamideN1-Methyl-2-pyridone-5-carboxamideME16579569698-5.17153.0657
N-ACETYL-L-LEUCINEN-AcetylleucineME16580570912-7.63174.1124
Glycerophosphocholinesn-Glycero-3-phosphocholineME16572171920-0.75258.1095
L-CYSTEIC ACIDCysteic acidME16575172886-0.75170.0117
MONO-METHYL GLUTARATEMonomethyl glutaric acidME16579373917-7.04147.0651
METHYL INDOLE-3-ACETATEIndole-3-methyl acetateME16579074706-10.55190.0860
N-ACETYL-L-ALANINEN-AcetylalanineME16580388064-2.17154.0473
Dipropyleneglycol dibenzoate-ME16571089272-14.59343.1532
(R)-MALATED-Malic acidME16564092824-1.05157.0107
N-ALPHA-ACETYL-L-LYSINEN(2)-AcetyllysineME16580792907-1.16189.1231
4-IMIDAZOLEACETIC ACIDImidazoleacetic acidME16566096215-0.95127.0500
N-BOC-L-Aspartic AcidAspartic acidME16580899718--134.0447
ProprionylcarnitineCAR DC3:0ME165830107738-6.69218.1383
Stachydrine_R1StachydrineME165841115244-1.01144.1018
Stachydrine_R2StachydrineME165842115244-1.11144.1018
BOC-L-TyrosineTyrosineME165687117439--182.0810
N-ACETYLPUTRESCINEN-AcetylputrescineME165806122356-1.09131.1177
1,3-Benzodioxolyl-N-methylbutanamine (MBDB)-ME165642124844-9.23208.1311
L-PROLINEProlineME165767145742-0.84116.0706
LevofloxacinOfloxacinME165752149096-8.62362.1505
L-KYNURENINEKynurenineME165757161166-6.47209.0917
IsovalerylcarnitineCAR 4:0;3MeME165743169235-8.11246.1696
5-Hydroxymethyl-2-furaldehyde5-Hydroxymethyl-2-furancarboxaldehydeME165667237332-0.73127.0389
N-ACETYL-DL-SERINE_R1N-AcetylserineME165799352294-1.06148.0603
N-ACETYL-DL-SERINE_R2N-AcetylserineME165800352294-1.25148.0602
PIPECOLATE/L-PIPECOLIC ACIDPipecolic acidME165829439227-1.16130.0862
LL-2,6-DIAMINOHEPTANEDIOATE2,6-Diaminopimelic acidME165758439283-0.84191.1023
5-Hydroxy-N-formylkynurenine5-Hydroxy-N-formylkynurenineME165668440744-11.14253.0814
N1-Methyl-4-pyridone-5-carboxamideN1-Methyl-4-pyridone-3-carboxamideME165796440810-4.83153.0657
D-GLUCOSAMINE 6-PHOSPHATEGlucosamine 6-phosphateME165704440997-0.77260.0530
TRANS-CINNAMATEtrans-Cinnamic acidME165865444539-9.76149.0595
Palmitoleic acidPalmitoleic acidME165823445638-14.18255.2313
LysoPC (16:0)_R1LPC 16:0ME165773460602-13.57496.3391
LysoPC (16:0)_R2LPC 16:0ME165774460602-13.39496.3391
BOC-D-Phenylalanine-ME165686637610-11.42166.0861
UROCANATEUrocanic acidME165873736715-1.91139.0502
N-BOC-L-tert-Leucine-ME1658092734668-10.87132.1018
Sphingosine (d18:1)SphingosineME1658405280335-13.59300.2892
METHYL JASMONATEMethyl jasmonateME1657915281929-11.66225.1481
ValerylcarnitineCAR 5:0ME1658746426903-7.98246.1696
3,5-Di-tert-butylbenzaldehyde-ME1656516440942-14.29219.1740
2-Hydroxyphenylalanine2-Hydroxy-L-PhenylalanineME1656466950574-3.32182.0810
L-AcetylcarnitineCAR 2:0ME1657467045767-4.72204.1228
LysoPE (18:1)LPE 18:1ME1657859547071-13.64480.3079
IsobutyrylcarnitineCAR 3:0;2MeME16574210177002-7.42232.1539
DecanoylcarnitineCAR 10:0ME16570310245190-11.64316.2476
D-RiboseRiboseME16571210975657-0.84173.0419
OctanoylcarnitineCAR 8:0ME16581711953814-10.39288.2164
Caffeine-D3CaffeineME16568913001298-7.88198.1062
L-Leucine-D10LeucineME16576116213587-2.46142.1646
LysoPC (16:1)_R1LPC 16:1ME16577724779461-12.81494.3235
LysoPC (16:1)_R2LPC 16:1ME16577824779461-12.96494.3234
GalaxolidoneGalaxolidoneME16571469131857-14.52273.1843
6C-SUGAR ALCOHOL-ME165670--0.72205.0678
Acyl-Carnitine(5-OH)CAR 5:0;OHME165675--6.66262.1644
ALANINE/SARCOSINEAlanine/SarcosineME165677--0.7290.0550
ALDO/KETO-HEXOSEHexoseME165678--0.72203.0523
ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE-ME165680--0.88162.0758
Chenodeoxycholyglycine (GCDCA)_R1Glycochenodeoxycholic acidME165691--11.31432.3100
Chenodeoxycholyglycine (GCDCA)_R2Glycochenodeoxycholic acidME165692--11.31414.2992
Chenodeoxycholyglycine (GCDCA)_R3Glycochenodeoxycholic acidME165693--11.32450.3205
Creatine-D3CreatineME165700--0.89135.0953
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONEGluconic acid/GulonolactoneME165716--0.75219.0472
GLUCOSAMINE/MANNOSAMINE_R1-ME165717--0.72180.0863
GLUCOSAMINE/MANNOSAMINE_R2-ME165718--0.83180.0864
Glycocholic Acid (GCA)_R1Glycocholic acidME165723--10.45466.3155
Glycocholic Acid (GCA)_R2Glycocholic acidME165724--10.44448.3048
Glycocholic Acid (GCA)_R3Glycocholic acidME165725--10.48430.2947
Glycocholic Acid (GCA)_R4Glycocholic acidME165726--10.45488.2974
Glycocholic Acid (GCA)_R5Glycocholic acidME165727--10.45483.3424
Glycocholic Acid (GCA)_R6Glycocholic acidME165728--10.75430.2944
Glycodeoxycholic acid (GDCA)Glycodeoxycholic acidME165729--11.31472.3024
Glycoursodeoxycholic acid (G-UDCA)_R1Glycoursodeoxycholic acidME165730--10.42414.2994
Glycoursodeoxycholic acid (G-UDCA)_R2Glycoursodeoxycholic acidME165731--10.52414.2994
Glycoursodeoxycholic acid (G-UDCA)_R3Glycoursodeoxycholic acidME165732--10.61450.3203
Glycoursodeoxycholic acid (G-UDCA)_R4Glycoursodeoxycholic acidME165733--10.58432.3099
Glycoursodeoxycholic acid (G-UDCA)_R5Glycoursodeoxycholic acidME165734--10.66414.2993
HEXOSE-DISACCHARIDEHexose disaccharideME165735--0.81365.1046
L-Carnitine (trimethyl-D9)CarnitineME165750--0.93171.1687
L-Leucine 13C6LeucineME165760--2.49138.1220
L-Phenylalanine 13C6PhenylalanineME165766--6.23172.1061
L-Tryptophan-NH3-ME165770--7.63188.0704
L-Tyrosine 13C6TyrosineME165771--3.32188.1009
L-VALINE/5-AMINOPENTANOATE/L-NORVALINE-ME165772--1.10118.0862
LysoPC (16:0)_R3LPC 16:0ME165775--13.57518.3210
LysoPC (16:0)_R4LPC 16:0ME165776--13.43518.3211
LysoPC (18:0)_R1LPC 18:0ME165779--14.66524.3704
LysoPC (18:0)_R2LPC 18:0ME165780--14.48524.3704
LysoPC (18:2)_R1LPC 18:2ME165781--13.13520.3391
LysoPC (18:2)_R2LPC 18:2ME165782--13.03520.3392
LysoPC (20:4)LPC 20:4ME165783--13.76544.3367
LysoPE (18:0)LPE 18:0ME165784--14.48482.3238
LysoPE (20:4)_R1LPE 20:4ME165786--13.00502.2922
LysoPE (20:4)_R2LPE 20:4ME165787--12.89502.2922
LysoPE (22:6)LPE 22:6ME165788--13.02526.2922
N-ACETYL-HEXOSAMINEN-AcetylhexosamineME165802--0.75244.0787
N-BOC-L-Tryptophan_R1TryptophanME165810---205.0969
N-BOC-L-Tryptophan_R2TryptophanME165811---327.1307
O-Acetyl-Lcarnitine:HCl (N-methyl-D3)-ME165815--4.71207.1415
O-Butyryl-L-carnitine:HClCAR 4:0ME165816--7.44235.1727
O-Isovaleryl-L-carnitine (N,N,N-trimethyl-D9)-ME165818--8.11255.2260
O-Myristol-L-carnitine:HCl(N,N,N-trimethyl-D9)-ME165819--14.16381.3665
O-Octanoyl-L-carnitine:HCl(N-methyl-D3)-ME165820--10.39291.2350
O-Propionyl_L-carnitine:HCl-ME165821--6.69221.1571
Phenylalanine-HCOOH-ME165827--6.23120.0807
Taurocholic acid (TCA)_R1Taurocholic acidME165849--10.06498.2874
Taurocholic acid (TCA)_R2Taurocholic acidME165850--10.06554.2449
Taurocholic acid (TCA)_R3Taurocholic acidME165851--10.06533.3247
Taurocholic acid (TCA)_R4Taurocholic acidME165852--10.00480.2770
Taurodeoxycholic Acid (T-DCA)_R1Taurodeoxycholic acidME165853--10.94464.2835
Taurodeoxycholic Acid (T-DCA)_R2Taurodeoxycholic acidME165854--10.80464.2822
Taurodeoxycholic Acid (T-DCA)_R3Taurodeoxycholic acidME165855--10.74482.2926
Taurodeoxycholic Acid (T-DCA)_R4Taurodeoxycholic acidME165856--10.82500.3031
Taurodeoxycholic Acid (T-DCA)_R5Taurodeoxycholic acidME165857--10.75538.2502
Taurodeoxycholic Acid (T-DCA)_R6Taurodeoxycholic acidME165858--10.73517.3299
Taurodeoxycholic Acid (T-DCA)_R7Taurodeoxycholic acidME165859--10.78522.2849
THREONINE/HOMOSERINE_R1Threonine/HomoserineME165862--0.72120.0655
THREONINE/HOMOSERINE_R2Threonine/HomoserineME165863--1.00120.0655
Tryptophan-2,3,3-D3TryptophanME165868--7.63208.1157
Tryptophan-2,3,3-D3-NH3TryptophanME165869--7.63191.0891


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
3-METHYL-2-OXOVALERIC ACID3-Methyl-2-oxovaleric acidME16588447-6.86129.0558
ALPHA-KETOGLUTARIC ACID2-Oxoglutaric acidME16590151-1.14145.0143
ALPHA-KETOGLUTARIC ACID+2H2-Oxoglutaric acidME16590251-1.13147.0300
4-METHYL-2-OXO-PENTANOIC ACIDKetoleucineME16589370-7.00129.0558
4-HYDROXYBENZALDEHYDE4-HydroxybenzaldehydeME165892126-8.05121.0296
5-HYDROXY-L-TRYPTOPHAN5-Hydroxy-tryptophanME165896144-6.89219.0775
N-ACETYL-DL-GLUTAMIC ACIDN-Acetylglutamic acidME165977185-2.16188.0564
ALLANTOINAllantoinME165899204-0.81157.0367
ANTHRANILATE2-Aminobenzoic acidME165903227-7.95136.0404
CITRATECitric acidME165919311-1.84191.0198
Pimelic AcidPimelic acidME165992385-1.92159.0663
CREATINECreatineME165922586-0.89130.0622
LACTATELactic acidME165947612-1.1689.0238
ProlineProlineME165994614C164350.91114.0559
GLUTARATEGlutaric acidME165933743-4.65131.0351
HYPOXANTHINEHypoxanthineME165941790-1.97135.0311
INDOLE-3-ACETATEIndoleacetic acidME165942802-9.14174.0560
LEUCINELeucineME165952857-2.68130.0873
3-(2-HYDROXYPHENYL)PROPANOATE3-(2-Hydroxyphenyl)propanoic acidME165878873-8.73165.0557
CITRAMALATECitramalic acidME1659181081-2.22147.0299
SUCCINATESuccinic acidME1659971110-2.25117.0193
TAURINETaurineME1660011123-0.72124.0075
URATEUric acidME1660081175-1.77167.0210
XANTHINEXanthineME1660121188-2.42151.0261
ISOCITRIC ACIDIsocitric acidME1659441198-1.08191.0198
2,4-Dinitrophenol (herbicide)2,4-DinitrophenolME1658771493-11.03183.0047
3-HYDROXY-3-METHYLGLUTARATE3-Hydroxymethylglutaric acidME1658811662-3.02161.0456
5-hydroxyindoleacetic acid5-Hydroxyindoleacetic acidME1658951826-6.49190.0511
AZELAIC ACIDAzelaic acidME1659072266-8.62187.0976
4-HYDROXY-2-QUINOLINECARBOXYLIC ACIDKynurenic acidME1658913845-7.35188.0371
Kynurenic AcidKynurenic acidME1659453845-7.69188.0354
3-tert-Butyladipic acidSebacic acidME1658885192-9.84201.1134
GLUCOSE/FRUCTOSE_R2HexoseME1659325793-0.73217.0296
L-GLUTAMINEGlutamineME1659545961-0.72145.0619
InosineInosineME1659436021C002940.99267.0719
URIDINEUridineME1660096029-2.76243.0621
L-TYROSINETyrosineME1659626057-3.34180.0666
L-METHIONINEMethionineME1659606137-1.37148.0439
MannitolMannitolME1659726251-0.71181.0718
L-HISTIDINEHistidineME1659556274-0.72154.0623
L-VALINEValineME1659646287-1.11116.0717
TryptophanTryptophanME1660066305-7.63203.0827
L-ISOLEUCINE_R1IsoleucineME1659576306-2.49130.0874
L-ISOLEUCINE_R2IsoleucineME1659586306-2.23130.0874
2',4'-DIHYDROXYACETOPHENONE2',4'-DihydroxyacetophenoneME1658766990-9.44151.0401
Monobutyl phthalateMonobutylphthalateME1659768575-11.41221.0821
3-(4-HYDROXYPHENYL)LACTATEHydroxyphenyllactic acidME1658799378-7.00181.0509
CITRULLINECitrullineME1659219750-0.78174.0884
GLYCOCHOLATE_R1Glycocholic acidME16593610140-9.85464.3017
GLYCOCHOLATE_R2Glycocholic acidME16593710140-9.74464.3018
L-CARNITINECarnitineME16594910917-0.94196.0745
N-ACETYLGLYCINEN-AcetylglycineME16597910972-1.15116.0353
ALPHA-HYDROXYISOBUTYRIC ACID2-Hydroxyisobutyric acidME16590011671-2.27103.0399
ETHYLMALONIC ACIDEthylmalonic acidME16592811756-5.98131.0350
Xylenesulfonate-ME16601311868-8.22185.0280
3-methyladipic acid_R13-Methyladipic acidME16588512292-7.85159.0664
3-methyladipic acid_R23-Methyladipic acidME16588612292-8.04159.0665
6-Hydroxycaproic acid6-Hydroxycaproic acidME16589714490-7.94131.0714
Dinoterb (herbicide)-ME16592414994-14.32239.0674
1,2-Benzisothiazolin-3-one1,2-Benzisothiazol-3(2H)-oneME16587517520-9.94150.0016
4-ACETAMIDOBUTANOATE4-Acetamidobutanoic acidME16588918189-3.53144.0667
Mono-(2-Ethylhexyl) PhthalateMonoethylhexyl phthalic acidME16597320393-13.53277.1445
Mono-(2-Ethylhexyl) Phthalate DimerMonoethylhexyl phthalic acidME16597420393-13.57540.3306
Mono-(2-Ethylhexyl) Phthalate TrimerMonoethylhexyl phthalic acidME16597520393-13.54772.4764
3-Hydroxydecanoic acid3-Hydroxydecanoic acidME16588226612-11.31187.1340
L-GLUTAMIC ACIDGlutamic acidME16595333032-0.77146.0459
D-SACCHARIC ACIDGlucaric acidME16592733037-0.74209.0305
3-Aminosalicylic acid3-Aminosalicylic acidME16588068443-11.07152.0354
N-ACETYL-L-LEUCINEN-AcetylleucineME16598170912-7.66172.0981
L-CYSTEIC ACIDCysteic acidME16595072886-0.75167.9974
N-FORMYLGLYCINEN-FormylglycineME16599075606-0.99102.0195
ASPARTATEAspartic acidME16590683887-0.83132.0303
N-ACETYL-L-ALANINEN-AcetylalanineME16598088064-2.19130.0510
MALATEMalic acidME16597192824-1.07133.0143
NALPHA-ACETYL-L-LYSINEN(2)-AcetyllysineME16598292907-1.16187.1088
4-oxoproline4-Oxo-prolineME165894107541-1.74128.0354
L-Cysteine-S-SulfateCysteine-S-sulfateME165951115015-0.78199.9692
SulfoacetaldehydeSulfoacetaldehydeME165999160226-0.74122.9758
L-KYNURENINEKynurenineME165959161166-6.49207.0775
Cholic AcidCholic acidME165917221493-11.11453.2861
N-ACETYL-DL-SERINEN-AcetylserineME165978352294-1.06146.0459
GLYCERIC ACID_R1Glyceric acidME165934439194-0.83105.0192
GLYCERIC ACID_R2Glyceric acidME165935439194-0.94105.0191
L-2-PHOSPHOGLYCERIC ACID2-Phosphoglyceric acidME165946439278-1.02184.9851
N-METHYL-L-GLUTAMATEN-Methyl-glutamic acidME165991439377-1.04160.0615
N-AMIDINO-L-ASPARTATEGuanidinosuccinic acidME165983439918-0.85174.0522
TARTARIC ACIDTartaric acidME166000444305-0.83149.0092
Arachidonic Acid (20:4)Arachidonic acidME165904444899-15.97303.2329
Docosahexaenoic Acid (22:6)DHAME165926445580-15.73327.2330
4-COUMARATEcis-p-Coumaric acidME165890637542-8.32163.0403
Caffeic AcidCaffeic acidME165911689043-9.29179.0350
3-METHOXY-4-HYDROXYMANDELATEVanillylmandelic acidME165883736172-5.19197.0455
3-SULFINO-L-ALANINE3-Sulfino-alanineME1658871549098-0.81152.0023
VanilloylglycineVanilloylglycineME1660113083688-7.62224.0559
Catechol Sulfate_R1Catechol sulfateME1659123083879-7.07188.9864
Catechol Sulfate_R2Catechol sulfateME1659133083879-7.26188.9865
Linoleic Acid (18:2)Linoleic acidME1659565280450-16.22279.2328
a-LINOLENIC ACIDalpha-Linolenic acidME1658985280934-15.46277.2172
Ferulic acid sulfateFerulic acid 4-sulfateME1659296305574-8.45273.0073
L-Tyrosine-13C6TyrosineME16596312144755-3.33186.0867
SUCCINIC ACID-13C4Succinic acidME16599816213533-2.25121.0328
CITRIC ACID-13C6Citric acidME16592016217547-1.85197.0397
VanillolosideVanillolosideME16601044577222-7.73315.1086
Salicylic Acid-D4Salicylic acidME16599546782907-9.97141.0497
ASCORBIC ACIDVitamin CME16590554670067-1.08175.0248
L-Phenylalanine-13C6PhenylalanineME16596171309396-6.23170.0919
BOC-L-Tyrosine_R1TyrosineME165908---206.0459
BOC-L-Tyrosine_R2TyrosineME165909---280.1190
C6H12O6-HEXOSE/KETOSE/INOSITOLHexoseME165910--0.71179.0561
Chenodeoxycholic Acid (CDCA)_R1Chenodeoxycholic acidME165914--12.36437.2911
Chenodeoxycholic Acid (CDCA)_R2Chenodeoxycholic acidME165915--12.38391.2854
Chenodeoxycholic Acid (CDCA)_R3Chenodeoxycholic acidME165916--12.33427.2647
D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTU...-ME165923--0.73193.0354
DISACCHARIDE (6C/6C)/2-alpha-D-glucosyl-D-glucose-ME165925--0.79377.0856
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONEGluconic acid/GulonolactoneME165930--0.75195.0510
GLUCOSE/FRUCTOSE_R1HexoseME165931-C00293/C014960.73215.0329
Glycocholic Acid (GCA)Glycocholic acidME165938--10.46464.3019
Glycodeoxycholic acid (GDCA)Glycodeoxycholic acidME165939--11.32448.3070
Glycoursodeoxycholic acid (G-UDCA)Glycoursodeoxycholic acidME165940--10.67448.3070
LACTATE-dimer-ME165948--1.16201.0380
LysoPC (18:1)LPC 18:1ME165965--13.76566.3462
LysoPE (16:0)LPE 16:0ME165966--13.45452.2785
LysoPE (18:0)LPE 18:0ME165967--14.48480.3097
LysoPE (18:1)LPE 18:1ME165968--13.64478.2940
LysoPE (20:4)LPE 20:4ME165969--12.92500.2786
LysoPE (22:6)LPE 22:6ME165970--12.98524.2783
N-BOC-L-Aspartic Acid_R1Aspartic acidME165984---232.0826
N-BOC-L-Aspartic Acid_R2Aspartic acidME165985---158.0095
N-BOC-L-tert-Leucine_R1-ME165986--10.87156.0667
N-BOC-L-tert-Leucine_R2-ME165987--10.87230.1396
N-BOC-L-Tryptophan_R1TryptophanME165988---303.1350
N-BOC-L-Tryptophan_R2TryptophanME165989---229.0618
Plasmenyl-LysoPE (P-18:1)LPE P-18:1ME165993--13.87462.2995
SARCOSINE/BETA-ALANINE-ME165996--0.8988.0398
Taurochenodesoxycholic acid (T-CDCA)Taurochenodeoxycholic acidME166002--10.73498.2896
Taurocholic acid (TCA)Taurocholic acidME166003--10.02514.2844
Tauroursodeoxycholic acid (T-UDCA)Tauroursodeoxycholic acidME166004--10.08498.2893
THREONINE/HOMOSERINEThreonine/HomoserineME166005--0.71118.0510
Tryptophan-2,3,3-D3TryptophanME166007--7.63206.1014


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