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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
LYSINE (M+H)+LysineME1993115962-0.565146.1054
ORNITHINE (M+H)+OrnithineME1993246262-0.566132.0897
LYSINE (M+NA)+LysineME1993125962-0.594146.1049
EPINEPHRINE (M+H)+EpinephrineME1992985816-0.66183.0867
GLUCOSE (2M+NA)+GlucoseME1992995793-0.668180.0638
GLUCOSE (M+NA)+GlucoseME1993005793-0.672180.0637
1-METHYLNICOTINAMIDE M+1-Methyl nicotinamideME199271457-0.676137.0713
CARNITINE (M+H)+CarnitineME19928610917-0.68161.1054
CHOLINE M+CholineME199290305-0.683104.1077
CREATINE (M+H)+CreatineME199292586-0.697131.0684
SARCOSINE (M+H)+SarcosineME1993351088-0.69789.048
PROLINE (M+NA)+ProlineME199330145742-0.705115.0653
PROLINE (M+H)+ProlineME199329145742-0.706115.0635
NORADRENALINE (M+H)+[-H2O]Xi-NorepinephrineME199320951-0.717169.0726
5-AMINOPENTANOIC ACID (M+H)+5-Aminopentanoic acidME199279138-0.72117.0791
N-ACETYL-DL-SERINE (M+H)+[-H2O]N-AcetylserineME19931765249-0.851147.0527
METHYL BETA-D-GALACTOSIDE (M+NA)+Methyl beta-D-galactosideME19931394214-0.913194.0825
VALINE (M+H)+ValineME1993436287-0.915117.079
GUANINE (M+H)+GuanineME199304764-0.924151.0494
PIPECOLIC ACID (M+H)+Pipecolic acidME199327849-0.952129.0787
ADENOSINE 5'-MONOPHOSPHATE (M+H)+AMPME1992816083-0.972347.0614
UROCANIC ACID (M+H)+Urocanic acidME199342736715-1.006138.043
PYRIDOXAL (M+H)+[-H2O]PyridoxalME1993331050-1.02167.061
CITRIC ACID (M+NA)+Citric acidME199291311-1.045192.027
URIC ACID (M+H)+Uric acidME1993401175-1.064168.028
AZELAIC ACID (M+H)+[-H2O]Azelaic acidME1992822266-10.748188.1036
AZELAIC ACID (M+NA)+Azelaic acidME1992832266-10.748188.1053
METHYL INDOLE-3-ACETATE (M+H)+Indole-3-methyl acetateME19931474706-11.698189.0793
TYROSINE (M+H)+TyrosineME1993396057-1.368181.0735
URIDINE (M+NA)+UridineME1993416029-1.37244.0698
GLUTATHIONE OXIDIZED (M+H)+GlutathioneME19930165359-1.377612.1504
ISOLEUCINE (M+H)+IsoleucineME1993066306-1.56131.0944
LEUCINE (M+H)+LeucineME1993106106-1.601131.0947
PROSTAGLANDIN E2 (M+H)+PGE2ME1993325280360-16.769352.2226
PROPIONYLCARNITINE (*) (M+H)+CAR 3:0ME199331107738-1.696217.1315
DEOXYURIDINE (M+NA)+DeoxyuridineME19929313712-1.711228.0757
11-DEOXYCORTICOSTERONE (M+H)+11-DeoxycorticosteroneME1992726166-17.216330.2148
LAUROYLCARNITINE (M+H)+CAR 12:0ME199309168381-17.785343.2704
5-HYDROXYTRYPTOPHAN (M+H)+5-Hydroxy-tryptophanME199280439280-1.804220.0836
2'-DEOXYGUANOSINE (M+H)+DeoxyguanosineME199275187790-1.814267.0977
GLYCOCHOLIC ACID (M+NA)+Glycocholic acidME19930310140-18.877465.3094
GLYCOCHOLIC ACID (M+H)+Glycocholic acidME19930210140-18.878465.3084
4-PYRIDOXIC ACID (M+H)+4-Pyridoxic acidME1992786723-1.917183.0527
PROGESTERONE (M+H)+ProgesteroneME1993285994-19.52314.2228
EPIBRASSINOLIDE [ISTD] (M+NA)+24-epi-BrassinolideME199297115196-19.835480.3466
CHOLIC ACID (2M+NA)+Cholic acidME199289221493-20.349408.287
CHOLIC ACID (2M+H)+Cholic acidME199288221493-20.35408.2888
16:0 LYSO PC (M+NA)+LPC 16:0ME199273460602-22.268495.3338
18:0 LYSO-PE (M+H)+LPE 18:0ME1992749547068-22.618481.3202
OLEOYL-GLYCEROL (M+NA)+MG 18:1ME1993235319879-22.719356.2934
OLEOYL-GLYCEROL (M+H)+[-H2O]MG 18:1ME1993225319879-22.729356.2915
OLEOYL-GLYCEROL (M+H)+MG 18:1ME1993215319879-22.73356.2926
20:0 LYSO PC (M+NA)+LPC 20:0ME19927624779473-22.936551.3916
ELAIDIC ACID (M+H)+Elaidic acidME199296637517-22.946282.2564
BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+bis(2-Ethylhexyl)phthalic acidME1992848343-23.122390.2781
PHENYLALANINE (M+H)+PhenylalanineME1993266140-2.435165.0783
CHOLESTEROL (M+H)+[-H2O]CholesterolME1992875997-24.599386.3554
DIPALMITOYL-GLYCEROL (M+H)+[-H2O]DG 16:0_16:0ME199294644078-26.164568.5062
DIPALMITOYL-GLYCEROL (M+NA)+DG 16:0_16:0ME199295644078-26.172568.5067
THYMIDINE (M+NA)+ThymidineME1993375789-2.769242.0901
BUTYRYLCARNITINE (*) (M+H)+CAR 4:0ME199285213144-2.961231.1475
1-METHYLADENOSINE (M+H)+1-MethyladenosineME19927027476-3.026281.113
PANTOTHENIC ACID (M+NA)+Pantothenic acidME1993256613-3.253219.1109
TRYPTOPHAN (M+NA)+TryptophanME1993386305-3.661204.0897
L-TRYPTOPHAN-15N2 [ISTD] (M+H)+TryptophanME19930816217285-3.664206.0857
ISOVALERYLCARNITINE (*) (M+H)+CAR 4:0;3MeME199307169235-4.632245.1628
3-HYDROXYBENZALDEHYDE (M+H)+[-H2O]3-HydroxybenzaldehydeME199277101-4.79122.037
HEXANOYLCARNITINE (*) M+CAR 6:0ME1993053246939-7.126260.1863
N-ACETYL-L-PHENYLALANINE (M+H)+N-AcetylphenylalanineME19931874839-7.696207.0914
N-ACETYL-L-PHENYLALANINE (M+NA)+N-AcetylphenylalanineME19931974839-7.696207.0901
QUINOLIN-2-OL (M+H)+2-HydroxyquinolineME1993346038-7.745145.0529
N-ACETYL-D-TRYPTOPHAN (M+H)+N-Acetyl-D-tryptophanME199315439917-7.982246.1003
N-ACETYL-D-TRYPTOPHAN (M+NA)+N-Acetyl-D-tryptophanME199316439917-7.983246.1013
SUBERIC ACID (M+NA)+Suberic acidME19933610457-8.253174.0901


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
LYSINE (M-H)-LysineME1993785962-0.605146.1046
OXALOACETIC ACID (M-H)-[-H2O]Oxaloacetic acidME199383970-0.608132.0034
ASPARTIC ACID (M-H)-Aspartic acidME1993505960-0.609133.0375
L-HISTIDINE (M-H)-HistidineME1993736274-0.633155.0688
TAURINE (M-H)-TaurineME1993931123-0.633125.0144
GLUTAMINE (M-H)-GlutamineME1993635961-0.636146.0696
OXALIC ACID (M-H)-Oxalic acidME199382971-0.65689.9963
ISOCITRIC ACID (M-H)-Isocitric acidME1993715318532-0.762192.0274
METHYL BETA-D-GALACTOSIDE (M+HCOO)-Methyl beta-D-galactosideME19938094214-0.905194.0773
DUMP (M-H)-dUMPME19936065063-1.061308.0393
URIC ACID (M-H)-Uric acidME1993991175-1.067168.0281
SEBACIC ACID (M-H)-Sebacic acidME1993905192-12.979202.1204
SUCCINIC ACID (M-H)-Succinic acidME1993921110-1.329118.0267
TRICARBALLYLIC ACID (M-H)-[-H2O]1,2,3-Propanetricarboxylic acidME19939614925-1.346176.0316
TRICARBALLYLIC ACID (M-H)-1,2,3-Propanetricarboxylic acidME19939514925-1.348176.0312
URIDINE (M-H)-UridineME1994006029-1.379244.0695
GLUTATHIONE (OXIDIZED) (M-H)-GlutathioneME19936565359-1.381612.1506
S-ADENOSYL-L-HOMOCYSTEINE (M-H)-S-AdenosylhomocysteineME199389439155-1.423384.1204
CIS-ACONITIC ACID (M-H)-cis-Aconitic acidME199356643757-1.509174.0183
LEUCINE (M-H)-LeucineME1993766106-1.62131.094
3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)-3-Hydroxymethylglutaric acidME1993451662-1.632162.0518
DEOXYURIDINE (M+HCOO)-DeoxyuridineME19935813712-1.71228.0739
GLYCOCHOLIC ACID (2M-H)-Glycocholic acidME19936610140-18.885465.3061
GLYCOCHOLIC ACID (M-H)-Glycocholic acidME19936710140-18.887465.309
4-PYRIDOXIC ACID (M-H)-4-Pyridoxic acidME1993466723-1.908183.0526
EPIBRASSINOLIDE [ISTD] (M+HCOO)-24-epi-BrassinolideME199362115196-19.847480.3459
CHOLIC ACID (2M-H)-Cholic acidME199353221493-20.361408.2869
CHOLIC ACID (M+CL)-Cholic acidME199354221493-20.362408.2867
CHOLIC ACID (M-H)-Cholic acidME199355221493-20.362408.2868
GLUTARIC ACID (M-H)-Glutaric acidME199364743-2.057132.0418
URSODIOL (M+HCOO)-Ursodeoxycholic acidME19940131401-21.617392.2915
URSODIOL (M-H)-Ursodeoxycholic acidME19940231401-21.719392.2917
DEOXYCHOLIC ACID (2M-H)-Deoxycholic acidME199357222528-21.723392.2911
PALMITOLEIC ACID (M-H)-Palmitoleic acidME199385445638-22.606254.225
18:0 LYSO-PE (M-H)-LPE 18:0ME1993449547068-22.699481.3163
DOCOSAHEXAENOIC ACID (M-H)-Docosahexaenoic acidME199359445580-22.726328.2408
LINOLEIC ACID (M-H)-Linoleic acidME1993775280450-22.75280.2408
HYODEOXYCHOLIC ACID (M-H)-Hyodeoxycholic acidME1993705283820-22.861392.2936
PALMITIC ACID (M-H)-Palmitic acidME199384985-22.873256.2407
ALPHA-LINOLENIC ACID (M+HCOO)-alpha-Linolenic acidME1993495280934-22.875278.2221
ELAIDIC ACID (M-H)-Elaidic acidME199361637517-22.952282.2562
HEPTADECANOIC ACID (M-H)-Margaric acidME19936810465-23.037270.2555
STEARIC ACID (M-H)-Stearic acidME1993915281-23.211284.2717
BEHENIC ACID (M-H)-Behenic acidME1993518215-24.123340.3337
TRICOSANOIC ACID (M-H)-Tricosylic acidME19939717085-24.435354.3483
PHENYLALANINE (M-H)-PhenylalanineME1993886140-2.517165.0787
HEXACOSANOIC ACID (M-H)-Cerotic acidME19936910469-25.715396.3957
THYMIDINE (M-H)-ThymidineME1993945789-2.774242.09
PANTOTHENIC ACID (M+CL)-Pantothenic acidME1993866613-3.242219.1093
PANTOTHENIC ACID (M-H)-Pantothenic acidME1993876613-3.255219.1106
ADIPIC ACID (M-H)-Adipic acidME199348196-3.56146.0578
TRYPTOPHAN (2M-H)-TryptophanME1993986305-3.662204.0865
L-TRYPTOPHAN-15N2 [ISTD] (M-H)-TryptophanME19937416217285-3.663206.0847
ZEATIN [ISTD] (M-H)-trans-ZeatinME199404449093-3.941219.112
5'-METHYLTHIOADENOSINE (M+CL)-5'-MethylthioadenosineME199347439176-4.525297.0894
XANTHURENIC ACID (M-H)-Xanthurenic acidME1994035699-4.576205.0361
KYNURENIC ACID (M-H)-Kynurenic acidME1993723845-4.954189.0422
BENZOIC ACID (M-H)-Benzoic acidME199352243-4.991122.0365
L-[15N]ANTHRANILIC ACID [ISTD] (M-H)-2-Aminobenzoic acidME199375227-5.355138.0444
MANDELIC ACID (M-H)-Mandelic acidME19937911914-5.621152.0468
N-ACETYL-L-PHENYLALANINE (M-H)-N-AcetylphenylalanineME19938174839-7.7207.0889


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