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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
2-HYDROXYBUTYRIC ACID (M-H)-2-Hydroxybutyric acidME20443011266-1.816104.0474
ALPHA-HYDROXYISOBUTYRIC ACID (M-H)-2-Hydroxyisobutyric acidME204439440873-1.756104.0474
VALINE (M-H)-ValineME2044946287-0.908117.0783
SUCCINIC ACID (M-H)-Succinic acidME2044831110-1.35118.0264
5-OXOPROLINE (M-H)-Pyroglutamic acidME2044377405-1.227129.042
3-METHYL-2-OXOPENTANOIC ACID (M-H)-3-Methyl-2-oxovaleric acidME204432440877-4.435130.0631
4-METHYL-2-OXOPENTANOIC ACID (M-H)-KetoleucineME20443470-4.847130.0631
N-ACETYL-L-ALANINE (M-H)-N-AcetylalanineME20447188064-1.54131.0572
ISOLEUCINE (M-H)-IsoleucineME2044596306-1.586131.094
OXALOACETIC ACID (M-H)-[-H2O]Oxaloacetic acidME204474970-0.574132.0034
MALIC ACID (M-H)-Malic acidME204467222656-0.829134.0212
HYPOXANTHINE (M-H)-HypoxanthineME204457790-1.126136.0371
L-[15N]ANTHRANILIC ACID [ISTD] (M-H)-2-Aminobenzoic acidME204463227-5.446138.0444
ADIPIC ACID (M-H)-Adipic acidME204438196-3.662146.0581
LYSINE (M-H)-LysineME2044665962-0.591146.1045
XANTHINE (M-H)-XanthineME2044951188-1.295152.0328
L-HISTIDINE (M-H)-HistidineME2044616274-0.619155.0689
PHENYLALANINE (M-H)-PhenylalanineME2044796140-2.569165.0788
3-METHYLXANTHINE (M-H)-3-MethylxanthineME20443370639-2.467166.0487
URIC ACID (M-H)-Uric acidME2044911175-1.002168.0282
DEHYDROASCORBIC ACID (M-H)-Dehydroascorbic acidME204444440667-0.878174.016
TRANS-ACONITIC ACID (M-H)-trans-Aconitic acidME204486444212-1.189174.0161
HIPPURIC ACID (M-H)-Hippuric acidME204455464-4.909179.0579
THEOPHYLLINE (M-H)-TheophyllineME2044852153-4.517180.0639
TYROSINE (M-H)-TyrosineME2044906057-1.35181.0733
3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)-Hydroxyphenyllactic acidME204431440177-3.901182.0573
HOMOVANILLIC ACID (2M-H)-Homovanillic acidME2044561738-5.831182.0579
4-PYRIDOXIC ACID (M-H)-4-Pyridoxic acidME2044356723-1.925183.052
N-ACETYL-DL-METHIONINE (M-H)-N-AcetylmethionineME204470448580-4.161191.0606
ISOCITRIC ACID (M-H)-Isocitric acidME2044585318532-0.797192.027
LAURIC ACID (M-H)-Lauric acidME2044643893-21.846200.1772
TRYPTOPHAN (M-H)-TryptophanME2044896305-3.683204.0865
L-TRYPTOPHAN-15N2 [ISTD] (M-H)-TryptophanME20446216217285-3.684206.084
KYNURENINE (M-H)-KynurenineME204460161166-2.244208.0833
TRIDECANOIC ACID (M-H)-Tridecylic acidME20448812530-22.201214.1923
PANTOTHENIC ACID (M-H)-Pantothenic acidME2044786613-3.362219.11
ZEATIN [ISTD] (M+CL)-trans-ZeatinME204496449093-3.969219.1114
ZEATIN [ISTD] (M-H)-trans-ZeatinME204497449093-3.968219.1117
5-HYDROXYTRYPTOPHAN (M-H)-5-Hydroxy-tryptophanME204436439280-1.827220.0821
MYRISTOLEIC ACID (M-H)-Myristoleic acidME2044695281119-22.129226.1929
DEOXYURIDINE (M-H)-DeoxyuridineME20445013712-1.595228.0771
MYRISTIC ACID (M-H)-Myristic acidME20446811005-22.509228.209
URIDINE (M-H)-UridineME2044936029-1.387244.0687
URIDINE (M+CL)-UridineME2044926029-1.365244.0691
DEOXYADENOSINE (M+CL)-DeoxyadenosineME20444613730-1.835251.1027
PALMITOLEIC ACID (M-H)-Palmitoleic acidME204477445638-22.638254.2248
PALMITIC ACID (M-H)-Palmitic acidME204476985-22.897256.2404
HEPTADECANOIC ACID (M-H)-Margaric acidME20445410465-23.052270.2554
LINOLEIC ACID (M-H)-Linoleic acidME2044655280450-22.77280.2405
OLEIC ACID (M-H)-Oleic acidME204473445639-22.978282.2562
STEARIC ACID (M-H)-Stearic acidME2044825281-23.252284.2717
ARACHIDONIC ACID (M-H)-Arachidonic acidME204441444899-22.754304.2404
CIS-11-EICOSENOIC ACID (M-H)-cis-Gondoic acidME2044435282768-23.331310.2872
PHYTANIC ACID (M-H)-Phytanic acidME20448010380830-23.341312.3011
ARACHIDIC ACID (M-H)-Arachidic acidME20444010467-23.686312.3023
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M-H)-p-AcetamidophenylglucuronideME20447583944-2.291327.0953
DOCOSAHEXAENOIC ACID (M-H)-Docosahexaenoic acidME204451445580-22.741328.2408
ERUCIC ACID (M-H)-cis-Erucic acidME2044535281116-23.761338.3183
BEHENIC ACID (M-H)-Behenic acidME2044428215-24.232340.3337
TRICOSANOIC ACID (M-H)-Tricosylic acidME20448717085-24.463354.3493
NERVONIC ACID (M-H)-Nervonic acidME2044725281120-24.273366.3496
DEHYDROEPIANDROSTERONE SULFATE (M-H)-Dehydroepiandrosterone sulfateME20444512594-15.475368.1663
S-ADENOSYL-L-HOMOCYSTEINE (M-H)-S-AdenosylhomocysteineME204481439155-1.45384.1292
DEOXYCHOLIC ACID (2M-H)-Deoxycholic acidME204447222528-21.758392.2899
DEOXYCHOLIC ACID (M-H)-Deoxycholic acidME204449222528-21.796392.2927
DEOXYCHOLIC ACID (M+CL)-Deoxycholic acidME204448222528-21.783392.2949
EPIBRASSINOLIDE [ISTD] (M+CL)-24-epi-BrassinolideME204452115196-20.005480.345
18:0 LYSO-PE (M-H)-LPE 18:0ME2044299547068-22.715481.3189
TAUROLITHOCHOLIC ACID (M-H)-Taurolithocholic acidME204484439763-21.832483.3019
16:0 LYSO PC (M+CL)-LPC 16:0ME204428460602-22.305495.3354


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
CREATININE (M+H)+CreatinineME204525588-0.698113.0579
PROLINE (M+H)+ProlineME204584145742-0.69115.0623
VALINE (M+NA)+ValineME2046026287-0.903117.078
5-AMINOPENTANOIC ACID (M+H)+5-Aminopentanoic acidME204509138-0.713117.0785
VALINE (M+H)+ValineME2046016287-0.904117.0791
3-HYDROXYBENZALDEHYDE (M+H)+[-H2O]3-HydroxybenzaldehydeME204506101-4.889122.0371
NICOTINAMIDE (M+H)+NiacinamideME204572936-1.124122.046
5-OXOPROLINE (M+H)+Pyroglutamic acidME2045107405-1.216129.0444
PIPECOLIC ACID (M+H)+Pipecolic acidME204583849-0.958129.0774
ISOLEUCINE (M+NA)+IsoleucineME2045566306-1.6131.0943
ISOLEUCINE (M+H)+IsoleucineME2045556306-1.576131.0949
ASPARAGINE (M+H)+AsparagineME2045166267-0.672132.0532
ORNITHINE (M+H)+OrnithineME2045806262-0.544132.0899
HYPOXANTHINE (M+H)+HypoxanthineME204550790-1.108136.0392
SPERMIDINE (M+H)+SpermidineME2045871102-0.537145.1577
LYSINE (M+NA)+LysineME2045655962-0.571146.1049
LYSINE (M+H)+LysineME2045645962-0.543146.1054
N-ACETYL-DL-SERINE (M+H)+[-H2O]N-AcetylserineME20457165249-0.914147.053
METHIONINE (M+H)+MethionineME2045676137-1.002149.051
GUANINE (M+H)+GuanineME204546764-0.873151.0475
ACETAMINOPHEN (TN TYLENOL) (M+H)+AcetaminophenME2045111983-3.124151.0633
ACETAMINOPHEN (TN TYLENOL) (M+NA)+AcetaminophenME2045121983-2.989151.0633
INDOLE-3-ACETALDEHYDE (M+H)+IndoleacetaldehydeME204552800-1.812159.0683
ETHYL 3-UREIDOPROPIONATE (M+H)+Ethyl 3-(carbamoylamino)propanoateME2045383613685-3.66160.0817
CARNITINE (M+H)+CarnitineME20452110917-0.646161.1044
2-DEOXY-D-GLUCOSE (M+NA)+2-Deoxy-glucoseME204504439268-0.692164.0673
1-METHYLXANTHINE (M+H)+1-MethylxanthineME20449980220-2.557166.0482
URIC ACID (M+H)+Uric acidME2045971175-1.025168.0284
URIC ACID (M+NA)+Uric acidME2045981175-1.025168.0292
3-DEHYDROSHIKIMIC ACID (M+H)+[-H2O]3-DehydroshikimateME204505439774-0.947172.0349
DECANOIC ACID (2M+NA)+Capric acidME2045282969-22.778172.1441
L-ARGININE (M+H)+ArginineME2045606322-0.635174.1114
L-ARGININE (M+NA)+ArginineME2045616322-0.619174.1114
INDOLE-3-ACETIC ACID (M+H)+Indoleacetic acidME204553802-8.5175.0635
HIPPURIC ACID (M+NA)+Hippuric acidME204549464-4.889179.0587
HIPPURIC ACID (M+H)+Hippuric acidME204548464-4.889179.0588
GLUCOSE (M+NA)+GlucoseME2045395793-0.699180.0621
THEOPHYLLINE (M+NA)+TheophyllineME2045922153-4.46180.0644
THEOBROMINE (M+H)+TheobromineME2045905429-3.535180.065
THEOPHYLLINE (M+H)+TheophyllineME2045912153-4.313180.0651
TYROSINE (M+NA)+TyrosineME2045966057-1.345181.0737
TYROSINE (M+H)+TyrosineME2045956057-1.343181.074
MANNITOL (M+NA)+MannitolME2045666251-0.667182.0758
CHOLINE PHOSPHATE (M+H)+Choline phosphateME2045231014-0.657183.0677
CITRIC ACID (M+NA)+Citric acidME204524311-1.048192.027
METHYL BETA-D-GALACTOSIDE (M+NA)+Methyl beta-D-galactosideME20456894214-0.684194.079
CAFFEINE (M+H)+CaffeineME2045202519-5.982194.0823
SPERMINE (M+H)+SpermineME2045881103-0.54202.216
TRYPTOPHAN (M+NA)+TryptophanME2045946305-3.67204.0874
TRYPTOPHAN (M+H)+TryptophanME2045936305-3.669204.0875
L-TRYPTOPHAN-15N2 [ISTD] (M+H)+TryptophanME20456216217285-3.669206.0851
IBUPROFEN (M+NA)+IbuprofenME204551114864-18.995206.13
KYNURENINE (M+NA)+KynurenineME204559161166-2.226208.0808
KYNURENINE (M+H)+KynurenineME204558161166-2.233208.0844
3-METHOXYTYROSINE (M+H)+3-MethoxytyrosineME2045079307-2.04211.0845
DETHIOBIOTIN (M+H)+[-H2O]DethiobiotinME204530445027-8.177214.1352
PROPIONYLCARNITINE (*) (M+H)+CAR 3:0ME204585107738-1.667217.1314
PANTOTHENIC ACID (M+H)+Pantothenic acidME2045816613-3.35219.1109
PANTOTHENIC ACID (M+NA)+Pantothenic acidME2045826613-3.35219.1114
ZEATIN [ISTD] (M+H)+trans-ZeatinME204603449093-3.955219.1125
CYSTATHIONINE (M+H)+CystathionineME204526439258-0.658222.067
BUTYRYLCARNITINE (*) (M+H)+CAR 4:0ME204519213144-2.951231.1471
ISO-BUTYRYLCARNITINE (*) (M+H)+CAR 3:0;2MeME204554168379-2.849231.1471
URIDINE (M+H)+UridineME2045996029-1.382244.0693
URIDINE (M+NA)+UridineME2046006029-1.381244.0694
ISOVALERYLCARNITINE (*) (M+H)+CAR 4:0;3MeME204557169235-4.629245.163
N-ACETYL-D-TRYPTOPHAN (M+H)+N-Acetyl-D-tryptophanME204569439917-8.033246.101
N-ACETYL-D-TRYPTOPHAN (M+NA)+N-Acetyl-D-tryptophanME204570439917-8.03246.1014
SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+sn-Glycero-3-phosphocholineME204586439285-0.714257.1016
HEXANOYLCARNITINE (*) M+CAR 6:0ME2045473246939-7.161260.1867
ESTRONE (M+H)+EstroneME2045375870-16.476270.1604
ALPHA-LINOLENIC ACID (M+NA)+alpha-Linolenic acidME2045145280934-22.882278.223
1-METHYLADENOSINE (M+H)+1-MethyladenosineME20449827476-3.062281.1126
OLEAMIDE (M+H)+OleamideME2045745283387-22.658281.2726
OLEAMIDE (M+NA)+OleamideME2045755283387-22.658281.2726
OLEIC ACID (M+NA)+Oleic acidME204576445639-22.585282.2545
OCTENOYLCARNITINE (*) M+CAR 8:1ME20457371464472-9.622286.2027
EPIANDROSTERONE (M+H)+[-H2O]EpiandrosteroneME204534441302-18.198290.2231
5'-METHYLTHIOADENOSINE (M+H)+5'-MethylthioadenosineME204508439176-4.564297.0888
GLYCEROL MYRISTATE (M+NA)+MG 14:0ME20454179050-22.204302.2433
GLYCEROL MYRISTATE (M+H)+[-H2O]MG 14:0ME20454079050-22.148302.2438
DUMP (M+H)+dUMPME20453265063-0.982308.0431
DECENOYLCARNITINE (*) (M+H)+CAR 10:1ME20452957357170-13.816313.2256
SUCROSE (M+NA)+SucroseME2045895988-0.683342.1129
DODECENOYLCARNITINE (*) II M+CAR 12:1ME20453153481671-16.763342.2645
LAUROYLCARNITINE (M+H)+CAR 12:0ME204563168381-17.824343.2712
ADENOSINE 5'-MONOPHOSPHATE (M+H)+AMPME2045136083-0.946347.063
OLEOYL-GLYCEROL (M+H)+[-H2O]MG 18:1ME2045785319879-22.754356.2886
OLEOYL-GLYCEROL (M+H)+MG 18:1ME2045775319879-22.751356.2921
OLEOYL-GLYCEROL (M+NA)+MG 18:1ME2045795319879-22.737356.2935
CHOLESTEROL (M+H)+[-H2O]CholesterolME2045225997-24.697386.3556
BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+bis(2-Ethylhexyl)phthalic acidME2045188343-23.143390.2785
BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+bis(2-Ethylhexyl)phthalic acidME2045178343-23.143390.2789
ALPHA-TOCOPHEROL (M+H)+alpha-TocopherolME20451514985-24.615430.3804
GLYCOCHENODEOXYCHOLIC ACID (M+H)+Glycochenodeoxycholic acidME2045429548796-20.456449.3123
GLYCOCHENODEOXYCHOLIC ACID (M+NA)+Glycochenodeoxycholic acidME2045449548796-20.456449.3147
GLYCOCHENODEOXYCHOLIC ACID (M+H)+[-H2O]Glycochenodeoxycholic acidME2045439548796-20.45449.3151
EICOSANOYLCARNITINE (*) (M+H)+CAR 20:0ME20453353477833-22.178455.3898
GLYCOCHOLIC ACID (M+H)+[-H2O]Glycocholic acidME20454510140-18.818465.3088
EPIBRASSINOLIDE [ISTD] (M+H)+24-epi-BrassinolideME204535115196-19.986480.3464
EPIBRASSINOLIDE [ISTD] (M+NA)+24-epi-BrassinolideME204536115196-19.986480.3464
18:0 LYSO-PE (M+H)+LPE 18:0ME2045039547068-22.7481.3189
CYTIDINE 5'-DIPHOSPHOCHOLINE (M+K)+CDP-cholineME20452713804-0.704488.1096
16:0 LYSO PC (M+H)+LPC 16:0ME204500460602-22.304495.3338
16:0 LYSO PC (M+NA)+LPC 16:0ME204501460602-22.306495.3338
16:0-18:0 PC (M+H)+PC 16:0_18:0ME20450218631368-25.632761.5912


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