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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
4-AMINOBUTANOATE (GABA)gamma-Aminobutyric acidME159796119-0.81104.0705
CholineCholineME159820305-0.82104.1069
Tetrahydrothiophene-1-oxideTetrahydrothiophene-1-oxideME1599031128-2.25105.0367
L-SERINESerineME1598515951-0.7106.0497
2-AMINOPHENOL2-AminophenolME1597895801-1.74110.0601
Isocytosine2-Amino-4-hydroxypyrimidineME15983666950-1.55112.0504
URACILUracilME1599111174-1.35113.0345
CREATININECreatinineME159825588-0.91114.0661
L-PROLINEProlineME159850145742-0.85116.0705
Source Fragment TRP-ME159890--7.63118.0649
BETAINEBetaineME159814247-0.8118.086
L-VALINE/5-AMINOPENTANOATE/L-NORVALINE-ME159852--1.08118.0861
Anthranilate2-Aminobenzoic acidME159812227-8.62120.0443
THREONINE/HOMOSERINE_R1Threonine/HomoserineME159905--0.74120.0654
THREONINE/HOMOSERINE_R2Threonine/HomoserineME159906--0.91120.0654
PHENETHYLAMINEPhenylethylamineME1598831001-6.87122.0963
NICOTINAMIDENiacinamideME159877936-1.55123.0552
TAURINETaurineME1598941123-0.8126.022
5-Hydroxymethyl-2-furaldehyde5-Hydroxymethyl-2-furancarboxaldehydeME159802237332-0.73127.0388
4-IMIDAZOLEACETIC ACIDImidazoleacetic acidME15979896215-0.96127.05
Sulcatol(R)-SulcatolME15989320745-8.96129.1273
5-OXO-L-PROLINEPyroglutamic acidME1598037405-1.77130.0498
PIPECOLATE/L-PIPECOLIC ACIDPipecolic acidME159885439227-1.17130.0862
N-ACETYLPUTRESCINEN-AcetylputrescineME159872122356-1.11131.1176
5-AMINOLEVULINIC ACID_R15-Amino-levulinic acidME159799137-0.74132.0653
5-AMINOLEVULINIC ACID_R25-Amino-levulinic acidME159800137-0.84132.0653
CREATINECreatineME159823586-0.89132.0766
LEUCINELeucineME159842857-2.46132.1017
3-UREIDOPROPIONATEUreidopropionic acidME159795111-1.2133.0605
ASPARTATEAspartic acidME1598135960-0.83134.0445
N-BOC-L-Aspartic AcidAspartic acidME15987499718--134.0445
Creatine-D3CreatineME159824--0.89135.0952
ADENINEAdenineME159805190-1.41136.0616
AllopurinolAllopurinolME1598102094-6.09137.0456
HYPOXANTHINEHypoxanthineME159835790-1.96137.0456
N-MethylnicotinamideN-MethylnicotinamideME15988064950-0.88137.0707
TYRAMINETyramineME1599105610-4.51138.0912
L-Leucine 13C6LeucineME159846--2.46138.1219
UROCANATEUrocanic acidME159914736715-1.89139.0501
SUCCINATESuccinic acidME1598921110-2.25141.0154
L-Leucine-D10LeucineME15984716213587-2.44142.1645
4-GUANIDINOBUTANOATE4-Guanidinobutanoic acidME159797500-1.57146.0921
BUTYROBETAINE3-DehydroxycarnitineME159818725-1.22146.1173
L-GLUTAMINEGlutamineME1598435961-0.73147.0761
N-METHYL-D-ASPARTIC ACID_R1N-Methyl-D-aspartic acidME15987822880-0.76148.0601
N-METHYL-D-ASPARTIC ACID_R2N-Methyl-D-aspartic acidME15987922880-0.95148.0602
TRANS-CINNAMATEtrans-Cinnamic acidME159907444539-9.76149.0593
L-METHIONINEMethionineME1598486137-1.38150.0581
1,2-Benzisothiazolin-3-one1,2-Benzisothiazol-3(2H)-oneME15978817520-9.94152.0162
N1-Methyl-4-pyridone-5-carboxamideN1-Methyl-4-pyridone-3-carboxamideME159868440810-4.86153.0656
N-ACETYL-L-ALANINEN-AcetylalanineME15987088064-2.18154.0469
L-HISTIDINEHistidineME1598446274-0.7156.0765
Dipropylene glycol-ME1598306510-6.49157.0832
ALLANTOINAllantoinME159809204-0.8159.0509
SEROTONIN-NH3SerotoninME1598895202-6.84160.0753
ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE-ME159811--1.02162.0757
L-CARNITINECarnitineME15984110917-0.93162.1121
Methionine SulfoxideMethionine sulfoxideME159862847-0.78166.0529
BOC-D-Phenylalanine-ME159816637610-11.42166.0859
PhenylalaninePhenylalanineME1598846140-6.23166.0859
PYRIDOXALPyridoxalME1598871050-1.86168.065
3-METHOXYTYRAMINE3-MethoxytyramineME1597941669-6.28168.1015
URATEUric acidME1599121175-1.77169.0353
N(PAI)-METHYL-L-HISTIDINE3-MethylhistidineME15986764969-0.73170.0919
DiphenylamineDiphenylamineME15982911487-13.68170.0961
L-Phenylalanine 13C6PhenylalanineME159849--6.23172.106
D-RiboseRiboseME15983210975657-0.93173.0417
L-ARGININEArginineME1598406322-0.7175.1186
N-ACETYL-L-ASPARTIC ACIDN-Acetylaspartic acidME15987165065-1.42176.0551
CITRULLINECitrullineME1598229750-0.78176.1025
SEROTONINSerotoninME1598885202-6.84177.1019
BOC-L-TyrosineTyrosineME159817117439--182.0808
2-Hydroxyphenylalanine2-Hydroxy-L-PhenylalanineME1597906950574-3.34182.0809
Triethyl phosphateTriethyl phosphateME1599086535-9.32183.0779
3-HYDROXY-3-METHYLGLUTARATE3-Hydroxymethylglutaric acidME1597921662-2.94185.0416
6-DEOXY-HEXOSE-ME159804840-0.82187.0572
N-ALPHA-ACETYL-L-LYSINEN(2)-AcetyllysineME15987392907-1.24189.1229
Kynurenic AcidKynurenic acidME1598383845-7.69190.0494
METHYL INDOLE-3-ACETATEIndole-3-methyl acetateME15986474706-10.55190.0858
ALDO/KETO-HEXOSEHexoseME159808--0.71203.0521
N-BOC-L-TryptophanTryptophanME15987583169--205.0967
TryptophanTryptophanME1599096305-7.63205.0967
L-KYNURENINEKynurenineME159845161166-6.48209.0915
N-Butylbenzenesulfonamide-ME15987619241-11.89214.089
CITRATECitric acidME159821311-1.86215.0157
METHYL BETA-D-GALACTOSIDEMethyl beta-D-galactosideME15986394214-0.99217.0679
N-Acetyl-ArginineN-AcetylarginineME15986967427-1.55217.129
Texanol-ME1599046490-12.56217.1793
ProprionylcarnitineCAR DC3:0ME159886107738-6.68218.1381
3,5-Di-tert-butylbenzaldehyde-ME1597916440942-14.29219.1738
Pantothenic AcidPantothenic acidME1598816613-6.62220.1174
5-HYDROXY-L-TRYPTOPHAN5-Hydroxy-tryptophanME159801144-6.84221.0915
Monobutyl phthalateMonobutylphthalateME1598668575-12.4223.0958
3-HYDROXYKYNURENINEHydroxykynurenineME15979389-3.14225.0864
METHYL JASMONATEMethyl jasmonateME1598655281929-11.66225.1479
CARNOSINECarnosineME159819439224-0.73227.1132
FormylkynurenineN-Formyl-L-kynurenineME159833910-10.67237.0863
CYTIDINECytidineME1598266175-1.55244.0922
IsovalerylcarnitineCAR 4:0;3MeME159837169235-8.11246.1693
PEG n5Pentaethylene glycolME15988262551-7.06261.1302
URIDINEUridineME1599136029-2.74267.058
ADENOSINEAdenosineME15980660961-5.63268.1033
Dibutyl phthalateDibutyl phthalateME1598273026-14.71279.1583
Sphingosine (d18:1)SphingosineME1598915280335-13.59300.289
Dicyclohexyl phthalateDicyclohexyl phthalateME1598286777-15.67331.1893
Dipropyleneglycol dibenzoate-ME15983189272-14.59343.153
Bis(2-ethylhexyl) phthalateBis(2-ethylhexyl)phthalateME1598158343-16.62391.283
Taurochenodesoxycholic acid (T-CDCA)Taurochenodeoxycholic acidME159895--10.68464.2818
Taurocholic acid (TCA)_R4Taurocholic acidME159899--10.01480.2766
LysoPE (18:1)LPE 18:1ME1598579547071-13.63480.3075
LysoPE (18:0)LPE 18:0ME159856--14.47482.3232
LysoPC (16:1)LPC 16:1ME15985424779461-12.8494.323
LysoPC (16:0)LPC 16:0ME159853460602-13.55496.3386
Taurocholic acid (TCA)_R2Taurocholic acidME159897--10.01498.2874
Taurodeoxycholic Acid (T-DCA)_R1Taurodeoxycholic acidME159901--10.79500.3031
LysoPE (20:4)_R1LPE 20:4ME159858--13.04502.2917
LysoPE (20:4)_R2LPE 20:4ME159859--12.83502.2918
Taurocholic acid (TCA)_R1Taurocholic acidME159896--10.01516.298
Taurodeoxycholic Acid (T-DCA)_R2Taurodeoxycholic acidME159902--10.7517.3296
LysoPC (18:0)LPC 18:0ME159855--14.64524.3699
LysoPE (22:6)LPE 22:6ME159861--13.01526.2917
LysoPE (22:4)LPE 22:4ME159860--13.54530.3225
Taurocholic acid (TCA)_R3Taurocholic acidME159898--10.01533.3243
Taurocholic acid (TCA)_R5Taurocholic acidME159900--10.01554.2442
GLYCINEGlycineME159834750-0.7676.0393
ALANINE/SARCOSINEAlanine/SarcosineME159807--0.7290.0549
L-(+)-Lactic AcidLactic acidME159839612-0.8691.0389


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
N-FORMYLGLYCINEN-FormylglycineME16000975606-0.98102.0195
ALPHA-HYDROXYISOBUTYRIC ACID2-Hydroxyisobutyric acidME15993111671-2.31103.0398
GLYCERIC ACIDGlyceric acidME159959439194-0.84105.0191
CATECHOLPyrocatecholME159941289-6.98109.0292
URACILUracilME1600271174-1.35111.0199
N-ACETYLGLYCINEN-AcetylglycineME15999810972-1.17116.0352
L-VALINEValineME1599826287-1.12116.0717
SUCCINATESuccinic acidME1600151110-2.27117.0193
THREONINE/HOMOSERINE_R1Threonine/HomoserineME160023--0.71118.051
THREONINE/HOMOSERINE_R2Threonine/HomoserineME160024--0.81118.051
4-HYDROXYBENZALDEHYDE4-HydroxybenzaldehydeME159924126-8.07121.0296
SUCCINIC ACID-13C4Succinic acidME16001616213533-2.27121.0328
NICOTINAMIDENiacinamideME160010936-1.57121.0407
SulfoacetaldehydeSulfoacetaldehydeME160017160226-0.75122.9758
TAURINETaurineME1600181123-0.72124.0074
4-oxoproline4-Oxo-prolineME159925107541-1.78128.0353
3-METHYL-2-OXOVALERIC ACID3-Methyl-2-oxovaleric acidME15991947-6.87129.0558
N-ACETYL-L-ALANINEN-AcetylalanineME15999988064-2.2130.0509
CREATINECreatineME159949586-0.9130.0622
L-ISOLEUCINE_R1IsoleucineME1599766306-2.46130.0873
L-ISOLEUCINE_R2IsoleucineME1599776306-2.27130.0873
3-UREIDOPROPIONATEUreidopropionic acidME159923111-1.22131.0461
6-Hydroxycaproic acid_R16-Hydroxycaproic acidME15992614490-7.99131.0714
6-Hydroxycaproic acid_R26-Hydroxycaproic acidME15992714490-7.68131.0714
ASPARTATEAspartic acidME15993483887-0.84132.0303
MALATE_R1Malic acidME15999092824-1.21133.0142
MALATE_R2Malic acidME15999192824-1.06133.0143
HYPOXANTHINEHypoxanthineME159963790-1.98135.0312
Salicylic Acid-D4Salicylic acidME16001346782907-9.96141.0497
L-GLUTAMINEGlutamineME1599735961-0.73145.0618
N-ACETYL-DL-SERINEN-AcetylserineME159997352294-1.08146.0458
L-GLUTAMIC ACIDGlutamic acidME15997233032-0.77146.0459
CITRAMALATECitramalic acidME1599451081-2.26147.0298
MEVALOLACTONEMevalolactoneME15999210428-2.27147.0663
L-METHIONINEMethionineME1599806137-1.39148.0438
ALDOPENTOSEAldopentoseME159928--0.85149.0455
XANTHINEXanthineME1600301188-2.44151.026
3-SULFINO-L-ALANINE3-Sulfino-alanineME1599211549098-0.81152.0023
L-HISTIDINEHistidineME1599746274-0.71154.0622
N-BOC-L-tert-Leucine_R1-ME160005--10.88156.0666
ALLANTOINAllantoinME159930204-0.8157.0366
N-BOC-L-Aspartic Acid_R2Aspartic acidME160004---158.0095
3-methyladipic acid3-Methyladipic acidME15992012292-7.85159.0663
N-METHYL-L-GLUTAMATEN-Methyl-glutamic acidME160011439377-0.9160.0615
3-HYDROXY-3-METHYLGLUTARATE3-Hydroxymethylglutaric acidME1599171662-2.98161.0455
3-(2-HYDROXYPHENYL)PROPANOATE_R13-(2-Hydroxyphenyl)propanoic acidME159915873-8.72165.0556
3-(2-HYDROXYPHENYL)PROPANOATE_R23-(2-Hydroxyphenyl)propanoic acidME159916873-8.5165.0556
URATEUric acidME1600281175-1.79167.0209
L-CYSTEIC ACIDCysteic acidME15997072886-0.74167.9973
N-ACETYL-L-LEUCINEN-AcetylleucineME16000170912-7.76172.098
ASCORBIC ACID-2HVitamin CME15993354670067-1.05173.009
N-ACETYL-L-ASPARTIC ACIDN-Acetylaspartic acidME16000065065-1.42174.0406
CITRULLINECitrullineME1599489750-0.78174.0883
Caffeic AcidCaffeic acidME159939689043-9.28179.0348
C6H12O6-HEXOSE/KETOSE/INOSITOLHexoseME159938--0.7179.0561
L-TYROSINETyrosineME1599816057-3.35180.0665
AZELAIC ACIDAzelaic acidME1599352266-8.65187.0975
NALPHA-ACETYL-L-LYSINEN(2)-AcetyllysineME16000292907-1.25187.1087
3-Hydroxydecanoic acid3-Hydroxydecanoic acidME15991826612-11.31187.1338
Kynurenic AcidKynurenic acidME1599663845-7.68188.0353
N-ACETYL-DL-GLUTAMIC ACIDN-Acetylglutamic acidME159996185-2.17188.0563
Catechol SulfateCatechol sulfateME1599423083879-7.03188.9863
LL-2,6-DIAMINOHEPTANEDIOATE2,6-Diaminopimelic acidME159979439283-0.83189.088
CITRATECitric acidME159946311-1.87191.0197
ISOCITRIC ACIDIsocitric acidME1599651198-1.09191.0197
D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTU...-ME159951--0.73193.0352
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONEGluconic acid/GulonolactoneME159956--0.74195.0509
L-CARNITINECarnitineME15996910917-0.94196.0744
CITRIC ACID-13C6Citric acidME15994716217547-1.88197.0397
L-Cysteine-S-SulfateCysteine-S-sulfateME159971115015-0.77199.9691
LACTATE-dimer-ME159968--1.21201.0379
3-tert-Butyladipic acidSebacic acidME1599225192-9.85201.1132
TryptophanTryptophanME1600256305-7.62203.0826
Xanthurenic AcidXanthurenic acidME1600315699-7.47204.0299
BOC-L-Tyrosine_R1TyrosineME159936---206.0457
Tryptophan-2,3,3-D3TryptophanME160026--7.62206.1013
L-KYNURENINEKynurenineME159978161166-6.49207.0774
D-SACCHARIC ACIDGlucaric acidME15995433037-0.74209.0303
INDOXYL SULFATEIndoxyl sulfateME15996492769-7.76212.0022
GLUCOSE/FRUCTOSE_R1HexoseME159957--0.73215.0327
GLUCOSE/FRUCTOSE_R2HexoseME1599585793-0.73217.0295
Monobutyl phthalateMonobutylphthalateME1599958575-11.41221.082
CARNOSINECarnosineME159940439224-0.73225.0992
N-BOC-L-Tryptophan_R2TryptophanME160008---229.0617
N-BOC-L-tert-Leucine_R2-ME160006--10.88230.1395
N-BOC-L-Aspartic Acid_R1Aspartic acidME160003---232.0825
Dinoterb (herbicide)-ME15995214994-14.32239.0678
CYTIDINECytidineME1599506175-1.58242.0782
URIDINEUridineME1600296029-2.78243.0619
Ferulic acid sulfateFerulic acid 4-sulfateME1599556305574-8.24273.0074
Mono-(2-Ethylhexyl) PhthalateMonoethylhexyl phthalic acidME15999320393-13.54277.1443
a-LINOLENIC ACIDalpha-Linolenic acidME1599295280934-15.46277.2171
Linoleic Acid (18:2)Linoleic acidME1599755280450-16.22279.2327
BOC-L-Tyrosine_R2TyrosineME159937---280.1188
GuanosineGuanosineME1599616802-6.23282.0843
N-BOC-L-Tryptophan_R1TryptophanME160007---303.1349
Arachidonic Acid (20:4)Arachidonic acidME159932444899-15.97303.2327
Docosahexaenoic Acid (22:6)DHAME159953445580-15.73327.2328
Cholic Acid_R2Cholic acidME159944--11.16407.2799
LysoPE (16:0)LPE 16:0ME159984--13.44452.2782
Cholic Acid_R1Cholic acidME159943--11.15453.2858
Plasmenyl-LysoPE (P-18:1)LPE P-18:1ME160012--13.87462.2992
LysoPE (18:1)LPE 18:1ME159986--13.63478.2938
LysoPE (18:0)LPE 18:0ME159985--14.48480.3094
Taurodeoxycholic Acid (T-DCA)Taurodeoxycholic acidME160020--10.75498.2895
Tauroursodeoxycholic acid (T-UDCA)_R1Tauroursodeoxycholic acidME160021--10.12498.2895
Tauroursodeoxycholic acid (T-UDCA)_R2Tauroursodeoxycholic acidME160022--9.93498.2896
LysoPE (20:4)_R2LPE 20:4ME159988--12.74500.2782
LysoPE (20:4)_R1LPE 20:4ME159987--13.04500.2784
Taurocholic acid (TCA)Taurocholic acidME160019--9.99514.2841
LysoPE (22:6)LPE 22:6ME159989--13.02524.2781
Mono-(2-Ethylhexyl) Phthalate DimerMonoethylhexyl phthalic acidME15999420393-13.56540.3304
LysoPC (18:1)LPC 18:1ME159983--13.74566.346
GLYCOLATEGlycolic acidME159960757-0.875.0082
HEXANESULFONIC ACID-Sulfate-ME159962--8.2579.9566
SARCOSINE/BETA-ALANINE-ME160014--0.988.04
LACTATELactic acidME159967612-1.2189.0237


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