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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
18:0 LYSO-PE (M-H)-LPE 18:0ME2097909547068-22.655481.316
2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)-2-Hydroxy-3-methylbutyric acidME209791853180-3.461118.0629
2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (M-H)-2-Hydroxy-4-(methylthio)butanoic acidME20979211427-3.328150.0345
2-HYDROXYBUTYRATE (M-H)-2-Hydroxybutyric acidME20979311266-1.703104.0477
3-(4-HYDROXYPHENYL)LACTATE (M-H)-Hydroxyphenyllactic acidME2097949378-3.728182.0575
3-HYDROXY-3-METHYLGLUTARATE (M-H)-3-Hydroxymethylglutaric acidME2097951662-1.618162.0532
4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC AC...Kynurenic acidME2097963845-4.942189.0409
4-HYDROXYBENZOATE (M-H)-4-Hydroxybenzoic acidME209797135-4.108138.0316
5-VALEROLACTONE (M+HCOO)-5-ValerolactoneME20979810953-1.799100.0524
ADENOSINE 5'-MONOPHOSPHATE (M-H)-AMPME2097996083-0.966347.0618
ADIPIC ACID (M-H)-Adipic acidME209800196-3.567146.0576
BEHENIC ACID (M-H)-Behenic acidME2098018215-24.099340.3337
BENZOATE (M-H)-Benzoic acidME209802243-4.966122.0369
CHOLATE (M-H)-Cholic acidME209803221493-20.322408.2874
CIS-11-EICOSENOIC ACID (M-H)-cs-Gondoic acidME2098045282768-23.269310.287
CITRAMALATE (M-H)-Citramalic acidME209805441696-1.399148.0377
DEOXYADENOSINE (M+CL)-DeoxyadenosineME20980613730-1.783251.0982
DEOXYCHOLIC ACID (M+CL)-Deoxycholic acidME209807222528-21.683392.2917
DEOXYCHOLIC ACID (M-H)-Deoxycholic acidME209808222528-21.704392.2914
DEOXYURIDINE (M-H)-DeoxyuridineME20980913712-1.618228.0746
ERUCIC ACID (M-H)-cis-Erucic acidME2098105281116-23.669338.3176
GIBBERELLIC ACID [ISTD] (M-H)--ME2098116466-8.497346.1414
GLUCONIC ACID (M-H)-Gluconic acidME20981210690-0.678196.0584
GLYCOCHOLATE (M-H)-Glycocholic acidME20981310140-18.845465.3086
HYODEOXYCHOLATE (M-H)-Hyodeoxycholic acidME2098145283820-22.842392.2929
ISOLEUCINE (M-H)-IsoleucineME2098156306-1.613131.0945
LAURIC ACID (M-H)-Lauric acidME2098163893-21.774200.1767
LITHOCHOLIC ACID (M+HCOO)-Lithocholic acidME2098179903-22.281376.2916
MALATE (M-H)-Malic acidME209818222656-0.851134.0222
MEVALONIC ACID (M-H)-Mevalonic acidME209819439230-1.579148.0721
OLEIC ACID (M-H)-Oleic acidME209820445639-22.943282.2566
PANTOTHENATE (M+CL)-Pantothenic acidME2098216613-3.238219.1083
PHENYLALANINE (M-H)-PhenylalanineME2098226140-2.515165.0789
RETINOATE (M-H)-Retinoic acidME209823444795-22.29300.2093
RIBOFLAVIN (M+CL)-RiboflavinME209824493570-7.632376.1359
S-ADENOSYL-L-HOMOCYSTEINE (M-H)-S-AdenosylhomocysteineME209825439155-1.395384.1253
TRICOSANOIC ACID (M-H)-Tricosanoic acidME20982617085-24.396354.3495
TYROSINE (M-H)-TyrosineME2098276057-1.362181.0729
URATE (M-H)-Uric acidME2098281175-1.073168.0291
URIDINE (M-H)-UridineME2098296029-1.364244.0708
URSODIOL (M-H)-Ursodeoxycholic acidME20983131401-21.631392.2897
URSODIOL (M+HCOO)-Ursodeoxycholic acidME20983031401-21.596392.2917


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
16:0 LYSO PC (M+H)+LPC 16:0ME209834460602-22.244495.334
18:0 LYSO-PE (M+H)+LPE 18:0ME2098359547068-22.664481.3234
1-AMINOCYCLOPROPANE-1-CARBOXYLATE (M+H)+1-Aminocyclopropanecarboxylic acidME2098325460234-1.019101.0468
1-METHYLXANTHINE (M+NA)+1-MethylxanthineME20983380220-2.509166.0518
2'-DEOXYGUANOSINE (M+H)+DeoxyguanosineME209836187790-1.8267.0962
3-HYDROXY-3-METHYLGLUTARATE (M+NA)+3-Hydroxymethylglutaric acidME2098371662-1.539162.052
3-METHOXYTYROSINE (M+H)+3-MethoxytyrosineME2098389307-2.038211.083
4-PYRIDOXATE (M+NA)+4-Pyridoxic acidME2098396723-1.901183.0518
5-AMINOLEVULINATE (M+H)+5-Amino-levulinic acidME209841137-0.691131.0578
5-AMINOPENTANOATE (M+H)+5-Aminopentanoic acidME209842138-0.72117.0788
5-HYDROXYINDOLEACETATE (M+H)+5-Hydroxyindoleacetic acidME2098431826-4.295191.0591
5'-METHYLTHIOADENOSINE (M+NA)+5'-MethylthioadenosineME209840439176-4.498297.0895
5-OXOPROLINE (M+H)+Pyroglutamic acidME2098447405-1.155129.043
ALPHA-TOCOPHEROL (M+H)+alpha-TocopherolME20984514985-24.488430.3787
AZELAIC ACID (M+H)+[-H2O]Azelaic acidME2098462266-10.723188.1024
AZELAIC ACID (M+NA)+Azelaic acidME2098472266-10.724188.1065
BILIVERDIN (M+H)+BiliverdinME2098485280353-18.633582.2473
BIS(2-ETHYLHEXYL)PHTHALATE (M+NA)+bis(2-Ethylhexyl)phthalic acidME2098498343-23.121390.2776
CARNITINE (M+H)+CarnitineME20985010917-0.663161.1053
CHOLATE (M+NA)+Cholic acidME209851221493-20.325408.2891
CHOLINE M+CholineME209852305-0.665104.1069
CINNAMIC ACID (M+H)+[-H2O]Cinnamic acidME209853444539-11.535148.0522
CITRULLINE (M+NA)+CitrullineME2098549750-0.658175.095
CYTIDINE (2M+H)+CytidineME2098556175-0.892243.084
CYTOSINE (M+H)+CytosineME209856597-0.713111.0429
DEOXYCHOLIC ACID (M+NA)+Deoxycholic acidME209857222528-21.639392.293
DEOXYCYTIDINE (2M+H)+DeoxycytidineME20985813711-0.995227.0912
DODECENOYLCARNITINE (*) II M+CAR 12:1ME20985953481671-16.72342.2661
EICOSANOYLCARNITINE (*) (M+H)+CAR 20:0ME20986053477833-22.148455.3947
EICOSENOYLCARNITINE (*) (M+H)+CAR 20:1ME20986171464507-21.93453.3775
FLUCYTOSINE (M+H)+FlucytosineME2098623366-0.667129.0343
GIBBERELLIC ACID [ISTD] (M+NA)+-ME2098636466-8.501346.142
GLUCOSE (M+NA)+GlucoseME2098645793-0.705180.0634
GLUTATHIONE OXIDIZED (M+H2)+2GlutathioneME20986565359-1.356612.1522
GLYCOCHOLATE (2M+H)+Glycocholic acidME20986610140-18.85465.311
GUANINE (M+H)+GuanineME209867764-0.923151.0469
GUANOSINE 5'-PHOSPHATE (M+H)+GMPME2098686804-1.004363.058
HOMOVANILLATE (M+H)+Homovanillic acidME2098691738-5.669182.0574
HYODEOXYCHOLATE (M+NA)+Hyodeoxycholic acidME2098705283820-20.109392.2921
INDOLE-3-ACETATE (M+H)+Indoleacetic acidME209871802-8.401175.0639
ISO-BUTYRYLCARNITINE (*) (M+H)+CAR 3:0;2MeME209872168379-2.871231.1464
ISOLEUCINE (M+H)+IsoleucineME2098736306-1.581131.0938
JASMONIC ACID [ISTD] (M+NA)+-ME2098745281166-13.147210.1254
L-ARGININE (M+H)+ArginineME2098756322-0.651174.1105
L-ARGININE (M+NA)+ArginineME2098766322-0.635174.1117
L-TRYPTOPHAN-15N2 [ISTD] (M+H)+-ME20987716217285-3.645206.0856
LUMICHROME (M+H)+LumichromeME2098785326566-10.95242.0813
LUMICHROME (M+NA)+LumichromeME2098795326566-10.946242.082
METHYL JASMONATE (M+H)+Methyl jasmonateME2098815281929-16.071224.1386
M-HYDROXYMANDELIC ACID (M+H)+[-H2O]3-Hydroxymandelic acidME20988086957-2.055168.041
N-METHYL-L-GLUTAMATE (M+NA)+N-Methyl-glutamic acidME209882439377-1.914161.0677
NORADRENALINE (M+H)+Xi-NorepinephrineME209883951-0.662169.0746
OCTENOYLCARNITINE (*) M+CAR 8:1ME20988471464472-9.51286.2019
OLEAMIDE (M+H)+OleamideME2098855283387-22.635281.2697
OLEIC ACID (M+H)+Oleic acidME209886445639-22.555282.2543
OLEIC ACID (M+NA)+Oleic acidME209887445639-22.55282.2571
PHENYLALANINE (M+H)+PhenylalanineME2098886140-2.403165.0783
PIPECOLATE (M+H)+Pipecolic acidME209889849-0.95129.0771
PROCOLLAGEN 5-HYDROXY-L-LYSINE (M+H)+-ME20989083228-0.668162.1012
PROGESTERONE (M+H)+ProgesteroneME2098915994-19.603314.2241
PROLINE (M+H)+ProlineME209892145742-0.711115.0628
PROPIONYLCARNITINE (*) (M+H)+CAR 3:0ME209893107738-1.681217.1302
PROTOPORPHYRIN (M+H)+ProtoporphyrinME2098944971-22.959562.2605
QUINOLIN-2-OL (M+NA)+2-HydroxyquinolineME2098956038-7.783145.053
RIBOFLAVIN (M+NA)+RiboflavinME209896493570-7.642376.138
SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+sn-Glycero-3-phosphocholineME209897439285-0.663257.1011
SPERMIDINE (M+H)+SpermidineME2098981102-0.508145.1575
SUBERIC ACID (M+NA)+Suberic acidME20989910457-8.233174.092
THEOBROMINE (M+NA)+TheobromineME2099005429-3.446180.0628
THYMIDINE (M+NA)+ThymidineME2099015789-2.759242.089
TRANS-4-HYDROXYPROLINE (M+H)+trans-4-HydroxyprolineME2099025810-0.691131.0587
TRYPTOPHAN (M+NA)+TryptophanME2099036305-3.641204.0896
TYROSINE (M+NA)+TyrosineME2099046057-1.367181.0716
URSODIOL (M+NA)+Ursodeoxycholic acidME20990531401-21.681392.293
XANTHURENIC ACID (M+H)+Xanthurenic acidME2099065699-4.58205.0383
ZEATIN [ISTD] (M+H)+-ME209907449093-3.91219.1126


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