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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
L-SERINESerineME2324225951-0.70106.0499
6C-SUGAR ALCOHOL-ME232350--0.71205.0679
L-ARGININEArginineME2324086322-0.71175.1189
L-HISTIDINEHistidineME2324116274-0.71156.0767
TAURINETaurineME2324761123-0.71126.0220
ALDO/KETO-HEXOSEHexoseME232360--0.72203.0524
C5-SUGAR ALCOHOLDihydroxyquinolineME232369--0.72175.0580
L-GLUTAMINEGlutamineME2324105961-0.72147.0763
NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINEN-6-TrimethyllysineME232456440120-0.72189.1596
THREONINE/HOMOSERINEThreonine/HomoserineME232480--0.72120.0656
GLUCOSAMINE/MANNOSAMINE-ME232388--0.73180.0864
N(PAI)-METHYL-L-HISTIDINE3-MethylhistidineME23244364969-0.73170.0922
5-AMINOLEVULINIC ACID_R15-Amino-levulinic acidME232343137-0.74132.0655
5-Hydroxymethyl-2-furaldehyde5-Hydroxymethyl-2-furancarboxaldehydeME232347237332-0.74127.0390
N-METHYL-D-ASPARTIC ACIDN-Methyl-D-aspartic acidME23245922880-0.75148.0603
CITRULLINECitrullineME2323779750-0.77176.1029
Methionine SulfoxideMethionine sulfoxideME232440847-0.77166.0532
GLYCEROLGlycerolME232389753-0.78115.0372
4-AMINOBUTANOATE (GABA)gamma-Aminobutyric acidME232339119-0.79104.0707
6-DEOXY-HEXOSE_R2-ME232352--0.81187.0576
L-PROLINEProlineME232421145742-0.83116.0707
ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE-ME232361--0.86162.0760
LL-2,6-DIAMINOHEPTANEDIOATE2,6-Diaminopimelic acidME232414439283-0.86191.1024
N-MethylnicotinamideN-MethylnicotinamideME23246064950-0.87137.0709
Creatine-D3CreatineME232380--0.88135.0955
CREATINE_R2CreatineME232379586-0.88132.0767
HOMOCYSTEINEHomocysteineME232401778-0.88136.0426
CREATININECreatinineME232381588-0.90114.0663
L-CARNITINECarnitineME23240910917-0.91162.1124
4-IMIDAZOLEACETIC ACIDImidazoleacetic acidME23234196215-0.93127.0500
5-AMINOLEVULINIC ACID_R25-Amino-levulinic acidME232344137-0.94132.0656
OctanoylcarnitineCAR 8:0ME23246211953814-10.38288.2166
2-AMINO-2-METHYLPROPANOATEAminoisobutyric acidME2323336119-1.04104.0707
O-ACETYL-L-SERINEO-AcetylserineME23246199478-1.04148.0604
Glycocholic Acid (GCA)_R2Glycocholic acidME232392--10.46466.3162
Glycocholic Acid (GCA)_R1Glycocholic acidME232391--10.47430.2950
METHYL INDOLE-3-ACETATEIndole-3-methyl acetateME23244174706-10.53190.0861
Taurochenodesoxycholic acid (T-CDCA)_R2Taurochenodeoxycholic acidME232478--10.54464.2824
6-DEOXY-HEXOSE_R1-ME232351--1.06187.0579
2,6-Dimethylheptanoyl Carnitine_R2CAR 7:0;2Me,6MeME23233253477823-10.60302.2322
Glycoursodeoxycholic acid (G-UDCA)_R2Glycoursodeoxycholic acidME232396--10.60414.2998
Glycoursodeoxycholic acid (G-UDCA)_R1Glycoursodeoxycholic acidME232395--10.62450.3211
Glycoursodeoxycholic acid (G-UDCA)_R3Glycoursodeoxycholic acidME232397--10.62432.3106
FormylkynurenineN-Formyl-L-kynurenineME232387910-10.66237.0868
Taurochenodesoxycholic acid (T-CDCA)_R1Taurochenodeoxycholic acidME232477--10.66500.3038
2,6-Dimethylheptanoyl Carnitine_R1CAR 7:0;2Me,6MeME23233153477823-10.75302.2322
5-METHYLCYTOSINE HYDROCLORIDE5-MethylcytosineME23234965040-1.08126.0665
N-ACETYLPUTRESCINEN-AcetylputrescineME232449122356-1.08131.1178
N-BOC-L-tert-Leucine-ME2324532734668-10.85132.1018
CREATINE_R1CreatineME232378586-1.11132.0769
5-Hydroxy-N-formylkynurenine5-Hydroxy-N-formylkynurenineME232348440744-11.12253.0816
Formyl-5-hydroxykynurenamineFormyl-5-hydroxykynurenamineME232386440743-11.12209.0919
Cholic Acid_R1Cholic acidME232374--11.16426.3209
Cholic Acid_R3Cholic acidME232376--11.17373.2734
StachydrineStachydrineME232474115244-1.13144.1019
Glycodeoxycholic acid (GDCA)_R1Glycodeoxycholic acidME232393--11.31414.2998
Glycodeoxycholic acid (GDCA)_R2Glycodeoxycholic acidME232394--11.31432.3106
BOC-D-Phenylalanine-ME232365637610-11.40166.0862
Cholic Acid_R2Cholic acidME232375--11.40373.2735
Chenodeoxycholyglycine (GCDCA)Glycochenodeoxycholic acidME232373--11.41450.3211
Ursodeoxycholic Acid (UDCA)_R2Ursodeoxycholic acidME232489--11.49357.2781
Ursodeoxycholic Acid (UDCA)_R1Ursodeoxycholic acidME232488--11.51375.2888
L-VALINE/5-AMINOPENTANOATE/L-NORVALINE-ME232424--1.16118.0863
N-ACETYLGLYCINEN-AcetylglycineME23244610972-1.16140.0321
DecanoylcarnitineCAR 10:0ME23238210245190-11.61316.2479
3-UREIDOPROPIONATEUreidopropionic acidME232338111-1.18133.0607
BUTYROBETAINE3-DehydroxycarnitineME232368725C011811.19146.1175
N-ALPHA-ACETYL-L-LYSINEN(2)-AcetyllysineME23245092907-1.21189.1233
PIPECOLATE/L-PIPECOLIC ACIDPipecolic acidME232465439227-1.22130.0864
Chenodeoxycholic Acid (CDCA)_R1Chenodeoxycholic acidME232371--12.36375.2891
Chenodeoxycholic Acid (CDCA)_R2Chenodeoxycholic acidME232372--12.37357.2784
Dodecanoylcarnitine_R1CAR 12:0ME232384168381-12.55344.2790
5,6-DIHYDROURACILDihydrouracilME232342649-1.27115.0503
LysoPC (16:1)_R1LPC 16:1ME23242724779461-12.72494.3238
Dodecanoylcarnitine_R2CAR 12:0ME232385168381-12.81344.2789
LysoPE (22:6)_R1LPE 22:6ME232438--12.87526.2926
LysoPC (16:1)_R2LPC 16:1ME23242824779461-12.88494.3238
LysoPE (20:4)_R1LPE 20:4ME232436--12.92502.2926
LysoPE (22:6)_R2LPE 22:6ME232439--13.02526.2926
LysoPE (20:4)_R2LPE 20:4ME232437--13.03502.2925
LysoPC (18:2)_R1LPC 18:2ME232430--13.06520.3395
LysoPC (18:2)_R2LPC 18:2ME232431--13.19520.3395
L-METHIONINE_R2MethionineME2324196137-1.34150.0584
LysoPE (18:1)_R1LPE 18:1ME2324349547071-13.50480.3085
LysoPC (16:0)_R1LPC 16:0ME232425460602-13.53496.3394
Sphingosine (d18:1)SphingosineME2324735280335-13.54300.2895
LysoPE (18:1)_R2LPE 18:1ME2324359547071-13.64480.3085
DiphenylamineDiphenylamineME23238311487-13.65170.0965
LysoPC (16:0)_R2LPC 16:0ME232426460602-13.69496.3395
N-ACETYL-L-ASPARTIC ACID_R2N-Acetylaspartic acidME23244865065-1.39176.0554
MyristoylcarnitineCAR 14:0ME2324426426854-14.08372.3101
ADENINEAdenineME232359190-1.42136.0617
LysoPE (18:0)_R1LPE 18:0ME232432--14.36482.3241
LysoPE (18:0)_R2LPE 18:0ME232433--14.50482.3239
LysoPC (18:0)LPC 18:0ME232429--14.89524.3706
NICOTINAMIDE-N-OXIDENicotinamide N-oxideME232458--1.52139.0502
N-Acetyl-ArginineN-AcetylarginineME23244567427-1.53217.1294
4-GUANIDINOBUTANOATE4-Guanidinobutanoic acidME232340500-1.54146.0924
N-ACETYL-L-ASPARTIC ACID_R1N-Acetylaspartic acidME23244765065-1.55176.0554
NICOTINAMIDENiacinamideME232457936-1.58123.0554
L-METHIONINE_R1MethionineME2324186137-1.69150.0584
Pyroglutamic AcidPyroglutamic acidME2324697405-1.73130.0500
URATEUric acidME2324841175-1.77169.0356
PYRIDOXALPyridoxalME2324681050-1.82168.0654
UROCANATE_R2Urocanic acidME232487736715-1.90139.0502
HYPOXANTHINEHypoxanthineME232403790-1.96137.0459
UROCANATE_R1Urocanic acidME232486736715-2.06139.0501
L-IsoleucineIsoleucineME2324126306-2.07132.1019
SUCCINATESuccinic acidME2324751110-2.19141.0160
Tetrahydrothiophene-1-oxideTetrahydrothiophene-1-oxideME2324791128-2.20105.0369
L-Leucine-D10LeucineME23241716213587-2.31142.1647
L-LEUCINELeucineME232415857-2.33132.1020
L-Leucine 13C6LeucineME232416--2.34138.1221
URIDINEUridineME2324856029-2.71267.0585
3-HYDROXYKYNURENINEHydroxykynurenineME23233789-3.08225.0868
2-Hydroxyphenylalanine2-Hydroxy-L-PhenylalanineME2323346950574-3.22182.0812
L-Tyrosine 13C6TyrosineME232423--3.22188.1011
Acyl-Carnitine(2:0)CAR 2:0ME232355--3.83204.1230
N1-Methyl-4-pyridone-5-carboxamideN1-Methyl-4-pyridone-3-carboxamideME232444440810-4.84153.0658
3-HYDROXYANTHRANILIC ACID3-Hydroxyanthranilic acidME23233686-5.23154.0498
Acyl-Carnitine(4-OH)_R2CAR 4:0;OHME232357--5.29248.1490
Acyl-Carnitine(4-OH)_R1CAR 4:0;OHME232356--5.40248.1490
3-(Hydroxyphenyl) Propionic Acid3-(3-Hydroxyphenyl)propanoic acidME23233591-6.04167.0702
L-Phenylalanine 13C6PhenylalanineME232420--6.11172.1064
PhenylalaninePhenylalanineME2324646140-6.11166.0862
L-KYNURENINEKynurenineME232413161166-6.42209.0920
PulegonePulegoneME232467442495-6.57153.1274
Pantothenic AcidPantothenic acidME2324636613-6.60220.1176
ProprionylcarnitineCAR DC3:0ME232466107738-6.60218.1386
Acyl-Carnitine(5-OH)CAR 5:0;OHME232358--6.62262.1647
5-HYDROXY-L-TRYPTOPHAN_R15-Hydroxy-tryptophanME232345144-6.72221.0918
Glycyl-L-leucineGly-LeuME23239892843-6.75189.1233
SEROTONIN-NH3SerotoninME2324715202-6.83160.0756
5-HYDROXY-L-TRYPTOPHAN_R25-Hydroxy-tryptophanME232346144-6.85221.0919
Acetaminophen/ParacetamolAcetaminophenME2323541983-6.85152.0705
SEROTONINSerotoninME2324705202-6.85177.1021
IsobutyrylcarnitineCAR 3:0;2MeME23240410177002-7.36232.1542
Xanthurenic AcidXanthurenic acidME2324905699-7.47206.0449
HIPPURATEHippuric acidME232399464-7.49180.0647
Source Fragment TRP-ME232472--7.60118.0652
TryptophanTryptophanME2324816305-7.60205.0972
Tryptophan-2,3,3-D3TryptophanME232482--7.60208.1159
Tryptophan-NH3TryptophanME232483--7.60188.0706
Kynurenic AcidKynurenic acidME2324073845-7.68190.0498
ANTHRANILATE/4-AMINOBENZOATE_R2-ME232364--7.82138.0550
6-Quinolincarboxylic Acid1-NitronaphthaleneME2323536849-7.88174.0550
Caffeine-D3CaffeineME23237013001298-7.88198.1062
Hippuric AcidHippuric acidME232400464-7.90180.0653
Hydroxyhippuric acidHydroxyhippuric acidME23240210253-7.91196.0393
Isovalerylcarnitine_R1CAR 4:0;3MeME232405169235-7.97246.1698
ANTHRANILATE/4-AMINOBENZOATE_R1-ME232363--8.05138.0550
Isovalerylcarnitine_R2CAR 4:0;3MeME232406169235-8.09246.1698
Anthranilate2-Aminobenzoic acidME232362227-8.59120.0445
GLYCOCHOLATEGlycocholic acidME23239010140-9.89466.3161
BOC-L-Tyrosine_R1TyrosineME232366---304.1152
BOC-L-Tyrosine_R2TyrosineME232367---182.0812
N-BOC-L-Aspartic Acid_R1Aspartic acidME232451---256.0788
N-BOC-L-Aspartic Acid_R2Aspartic acidME232452---134.0448
N-BOC-L-Tryptophan_R1TryptophanME232454---327.1310
N-BOC-L-Tryptophan_R2TryptophanME232455---205.0971


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
TAURINETaurineME2326201123-0.71124.0072
THREONINE/HOMOSERINEThreonine/HomoserineME232625--0.72118.0508
C6H12O6-HEXOSE/KETOSE/INOSITOLHexoseME232529--0.73179.0560
GLUCOSE/FRUCTOSE_R1HexoseME2325505793-0.73217.0294
GLUCOSE/FRUCTOSE_R2HexoseME232551-C002930.73215.0327
L-GLUTAMINEGlutamineME2325725961-0.73145.0617
L-HISTIDINEHistidineME2325736274-0.73154.0621
L-SERINESerineME2325805951-0.73104.0350
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONEGluconic acid/GulonolactoneME232549--0.74195.0508
D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTU...-ME232543--0.75193.0352
L-GLUTAMIC ACIDGlutamic acidME23257133032-0.76146.0458
CITRULLINECitrullineME2325409750-0.77174.0882
N-ACETYL-D-MANNOSAMINEN-Acetyl-mannosamineME232595439281-0.77256.0592
L-Cysteine-S-SulfateCysteine-S-sulfateME232570115015-0.78199.9689
ASPARTATEAspartic acidME23252383887-0.79132.0301
ALLANTOINAllantoinME232517204-0.80157.0365
GLYCERIC ACID_R2Glyceric acidME232553439194-0.80105.0188
N-METHYL-L-GLUTAMATEN-Methyl-glutamic acidME232606439377-0.80160.0614
3-SULFINO-L-ALANINE3-Sulfino-alanineME2325021549098-0.81152.0021
5-AMINOLEVULINIC ACID5-Amino-levulinic acidME232509137-0.82130.0508
LL-2,6-DIAMINOHEPTANEDIOATE2,6-Diaminopimelic acidME232576439283-0.82189.0880
MannitolMannitolME2325916251-0.82181.0715
SulfoacetaldehydeSulfoacetaldehydeME232618160226-0.83122.9757
TARTARIC ACIDTartaric acidME232619444305-0.83149.0090
ALDOPENTOSEAldopentoseME232515--0.84149.0454
GLYCOLATEGlycolic acidME232558757-0.8475.0081
N-AMIDINO-L-ASPARTATEGuanidinosuccinic acidME232598439918-0.85174.0520
CREATINECreatineME232541586-0.88130.0621
SARCOSINE/BETA-ALANINE-ME232613--0.8888.0398
GLYCERIC ACID_R1Glyceric acidME232552439194-0.90105.0190
L-CARNITINECarnitineME23256910917-0.91196.0744
EDTAEdetic acidME2325456049-0.96291.0832
N-FORMYLGLYCINEN-FormylglycineME23260575606-0.96102.0194
ERYTHRITOLErythritolME232547222285-0.97157.0259
ALPHA-KETOGLUTARIC ACID2-Oxoglutaric acidME23251951-1.04145.0141
CHOLATECholic acidME232534221493-10.46407.2795
Glycocholic Acid (GCA)Glycocholic acidME232556--10.46464.3015
Taurochenodesoxycholic acid (T-CDCA)Taurochenodeoxycholic acidME232621--10.55498.2889
N-ACETYL-DL-SERINEN-AcetylserineME232594352294-1.06146.0457
Testosterone sulfateTestosterone sulfateME232624119207-10.62367.1581
Glycoursodeoxycholic acid (G-UDCA)_R2Glycoursodeoxycholic acidME232560--10.64448.3067
Glycoursodeoxycholic acid (G-UDCA)_R1Glycoursodeoxycholic acidME232559--10.74448.3067
L-VALINEValineME2325826287-1.08116.0716
N-BOC-L-tert-Leucine_R1-ME232601--10.85230.1394
N-BOC-L-tert-Leucine_R2-ME232602--10.85156.0665
ISOCITRIC ACIDIsocitric acidME2325651198-1.10191.0196
2,4-Dinitrophenol (herbicide)2,4-DinitrophenolME2324921493-11.00183.0045
Cholic Acid_R1Cholic acidME232535--11.14453.2854
Cholic Acid_R2Cholic acidME232536--11.15407.2797
METHYL BETA-D-GALACTOSIDEMethyl beta-D-galactosideME23259294214-1.12193.0725
3-Hydroxydecanoic acid3-Hydroxydecanoic acidME23250026612-11.29187.1338
Glycodeoxycholic acid (GDCA)Glycodeoxycholic acidME232557--11.34448.3067
Ursodeoxycholic Acid (UDCA)Ursodeoxycholic acidME232629--11.57437.2906
ASCORBIC ACIDVitamin CME23252254670067-1.16175.0246
MALATEMalic acidME23259092824-1.16133.0142
N-ACETYLGLYCINEN-AcetylglycineME23259610972-1.16116.0352
Billirubin-ME232526--11.64583.2552
LACTATELactic acidME232567612-1.1789.0237
DEOXYCHOLATEDeoxycholic acidME232542222528-11.70391.2849
BiliverdinBiliverdinME2325255280353-11.76581.2400
LACTATE-dimer-ME232568--1.19201.0379
3-UREIDOPROPIONATEUreidopropionic acidME232503111-1.22131.0459
NALPHA-ACETYL-L-LYSINEN(2)-AcetyllysineME23259792907-1.23187.1086
Chenodeoxycholic Acid (CDCA)_R1Chenodeoxycholic acidME232532--12.35437.2906
Chenodeoxycholic Acid (CDCA)_R2Chenodeoxycholic acidME232533--12.38391.2850
Sphingosine-1-phosphateSphingosine 1-phosphateME2326155283560-12.42378.2411
LysoPE (20:4)LPE 20:4ME232588--13.01500.2781
LysoPE (22:6)LPE 22:6ME232589--13.01524.2779
18-HEPE18-HEPEME232491--13.14317.2120
SHIKIMATEShikimic acidME2326148742-1.32173.0454
L-METHIONINEMethionineME2325786137-1.34148.0436
LysoPE (16:0)LPE 16:0ME232584--13.45452.2781
LysoPE (18:1)_R1LPE 18:1ME232586--13.46478.2937
LysoPE (18:1)_R2LPE 18:1ME232587--13.62478.2937
Mono-(2-Ethylhexyl) Phthalate DimerMonoethylhexyl phthalic acidME23259320393-13.67540.3302
LysoPC (18:1)LPC 18:1ME232583--13.84566.3458
Plasmenyl-LysoPE (P-18:1)LPE P-18:1ME232608--13.89462.2993
12(S)-HETE12S-HETEME2326335283155-14.08319.2274
LysoPE (18:0)LPE 18:0ME232585--14.50480.3093
Eicosapentaenoic AcidEicosapentaenoic acidME232546446284-15.29301.2170
a-LINOLENIC ACIDalpha-Linolenic acidME2325165280934-15.43277.2170
4-GUANIDINOBUTANOATE4-Guanidinobutanoic acidME232504500-1.56144.0777
Docosahexaenoic Acid (22:6)DHAME232544445580-15.69327.2326
Arachidonic Acid (20:4)Arachidonic acidME232521444899-15.92303.2326
Linoleic Acid (18:2)Linoleic acidME2325745280450-16.16279.2326
4-oxoproline4-Oxo-prolineME232508107541-1.69128.0353
CITRATECitric acidME232538311-1.75191.0195
CITRIC ACID-13C6Citric acidME23253916217547-1.75197.0396
URATEUric acidME2326271175-1.79167.0208
HYPOXANTHINEHypoxanthineME232562790-1.98135.0309
PYRIDOXALPyridoxalME2326101050-2.05166.0507
CITRAMALATECitramalic acidME2325371081-2.18147.0298
Propionic Acid-13C3Propionic acidME2326099877334-2.2276.0388
SUCCINATESuccinic acidME2326161110-2.22117.0192
SUCCINIC ACID-13C4Succinic acidME23261716213533-2.22121.0323
L-ISOLEUCINEIsoleucineME2325756306-2.32130.0872
L-Leucine-13C6LeucineME23257771309640-2.33136.1074
ALPHA-HYDROXYISOBUTYRIC ACID2-Hydroxyisobutyric acidME23251811671-2.42103.0397
XANTHINEXanthineME2326311188-2.43151.0259
URIDINEUridineME2326286029-2.74243.0619
L-Tyrosine-13C6TyrosineME23258112144755-3.20186.0865
L-Phenylalanine-13C6PhenylalanineME23257971309396-6.08170.0917
5-HYDROXY-L-TRYPTOPHAN_R15-Hydroxy-tryptophanME232511144-6.14219.0784
5-hydroxyindoleacetic acid5-Hydroxyindoleacetic acidME2325101826-6.43190.0507
2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID2-Hydroxy-4-(methylthio)butanoic acidME23249311427-6.55149.0265
3,4-Dihydroxybenzenesulfonic Acid_R23,4-Dihydroxybenzenesulfonic acidME232498189003-6.59188.9862
3-METHYL-2-OXOVALERIC ACID3-Methyl-2-oxovaleric acidME23250147-6.66129.0557
3,4-Dihydroxybenzenesulfonic Acid_R13,4-Dihydroxybenzenesulfonic acidME232497189003-6.79188.9862
5-HYDROXY-L-TRYPTOPHAN_R25-Hydroxy-tryptophanME232512144-6.86219.0773
3-(4-HYDROXYPHENYL)LACTATEHydroxyphenyllactic acidME2324969378-6.94181.0505
CATECHOLPyrocatecholME232531289-6.95109.0293
4-Hydroxybenzenesulfonic Acid4-Hydroxybenzenesulfonic acidME2325054765-7.05172.9912
2-Hydroxyhippuric acidSalicyluric acidME23249410253-7.26194.0457
4-METHYL-2-OXO-PENTANOIC ACIDKetoleucineME23250770-7.26129.0557
Xanthurenic AcidXanthurenic acidME2326325699-7.46204.0299
TryptophanTryptophanME2326266305-7.59203.0825
VanilloylglycineVanilloylglycineME2326303083688-7.59224.0552
Kynurenic AcidKynurenic acidME2325663845-7.67188.0351
INDOXYL SULFATEIndoxyl sulfateME23256492769-7.78212.0022
6-Hydroxycaproic acid_R16-Hydroxycaproic acidME23251314490-7.79131.0713
Caffeine-D3CaffeineME23253013001298-7.84196.0915
3,4-Dihydroxyphenyl propionic acid3,4-Dihydroxyhydrocinnamic acidME232499348154-7.89181.0602
6-Hydroxycaproic acid_R26-Hydroxycaproic acidME23251414490-7.91131.0713
ANTHRANILATE2-Aminobenzoic acidME232520227-7.93136.0403
HEXANESULFONIC ACID-Sulfate-ME232561--8.0779.9565
Ferulic acid sulfateFerulic acid 4-sulfateME2325486305574-8.14273.0075
4-Hydroxyphenylacetate4-Hydroxyphenyl acetateME232506127-8.27151.0399
P-Cresol Sulfatep-Cresol sulfateME2326074615423-8.46187.0068
AZELAIC ACIDAzelaic acidME2325242266-8.62187.0974
3-(2-HYDROXYPHENYL)PROPANOATE3-(2-Hydroxyphenyl)propanoic acidME232495873-8.73165.0556
INDOLE-3-ACETATEIndoleacetic acidME232563802-9.12174.0559
SalicylamideSalicylamideME2326115147-9.15136.0403
GLYCOCHOLATE_R1Glycocholic acidME23255410140-9.77464.3014
GLYCOCHOLATE_R2Glycocholic acidME23255510140-9.90464.3014
Taurocholic acid (TCA)Taurocholic acidME232622--9.90514.2839
Salicylic Acid-D4Salicylic acidME23261246782907-9.91141.0495
Tauroursodeoxycholic acid (T-UDCA)Tauroursodeoxycholic acidME232623--9.98498.2888
BOC-L-Tyrosine_R1TyrosineME232527---280.1186
BOC-L-Tyrosine_R2TyrosineME232528---206.0457
N-BOC-L-Aspartic Acid_R1Aspartic acidME232599---158.0094
N-BOC-L-Aspartic Acid_R2Aspartic acidME232600---232.0824
N-BOC-L-Tryptophan_R1TryptophanME232603---303.1345
N-BOC-L-Tryptophan_R2TryptophanME232604---229.0616


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