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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
16:0 LYSO PC (M+CL)-LPC 16:0ME201270460602-22.381495.3408
16:0 LYSO PC (M+HCOO)-LPC 16:0ME201271460602-22.349495.3334
18:0 LYSO-PE (M-H)-LPE 18:0ME2012729547068-22.738481.318
1-METHYLURIC ACID (M-H)-1-Methyluric acidME20126869726-2.213182.0447
1-METHYLXANTHINE (M-H)-1-MethylxanthineME20126980220-2.508166.0502
2-DEOXY-D-GLUCOSE (M+CL)-2-Deoxy-glucoseME201273439268-0.752164.07
2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)-2-Hydroxy-3-methylbutyric acidME201274853180-3.435118.0631
3-(4-HYDROXYPHENYL)LACTIC ACID (2M-H)-Hydroxyphenyllactic acidME201275440177-3.663182.0581
3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)-Hydroxyphenyllactic acidME201276440177-3.796182.0579
3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)-3-Hydroxymethylglutaric acidME2012771662-1.572162.0522
4-ACETAMINOPHEN SULFATE (M-H)-Paracetamol sulfateME20127883939-2.411231.0202
4-HYDROXYBENZOIC ACID (M-H)-4-Hydroxybenzoic acidME201279135-4.126138.0317
4-NITROPHENOL (M-H)-4-NitrophenolME201280980-7.015139.0269
4-PYRIDOXIC ACID (M-H)-4-Pyridoxic acidME2012816723-1.902183.0523
5-HYDROXYTRYPTOPHAN (M-H)-5-Hydroxy-tryptophanME201283439280-1.778220.0822
5'-METHYLTHIOADENOSINE (M+CL)-5'-MethylthioadenosineME201282439176-4.482297.0902
5-OXOPROLINE (M-H)-Pyroglutamic acidME2012847405-1.202129.0423
5-VALEROLACTONE (M+HCOO)-5-ValerolactoneME20128510953-1.792100.0522
ACETAMINOPHEN (TN TYLENOL) (M-H)-AcetaminophenME2012861983-3.103151.0629
ADIPIC ACID (M-H)-Adipic acidME201287196-3.524146.0578
ALPHA-HYDROXYISOBUTYRIC ACID (M-H)-2-Hydroxyisobutyric acidME201288440873-1.767104.0472
ALPHA-LINOLENIC ACID (M+HCOO)-alpha-Linolenic acidME2012895280934-22.889278.2221
ARACHIDIC ACID (M-H)-Arachidic acidME20129010467-23.616312.3025
ARACHIDONIC ACID (M-H)-Arachidonic acidME201291444899-22.745304.241
AZELAIC ACID (M-H)-Azelaic acidME2012922266-10.671188.1046
BEHENIC ACID (M-H)-Behenic acidME2012938215-24.1340.334
BENZOIC ACID #2 (M-H)-Benzoic acidME201294243-8.21122.0366
BENZOIC ACID (M-H)-Benzoic acidME201295243-4.948122.0369
BILIVERDIN (M-H)-BiliverdinME2012965280353-18.599582.2494
CHOLIC ACID (2M-H)-Cholic acidME201297221493-20.261408.2889
CHOLIC ACID (M+CL)-Cholic acidME201298221493-20.279408.2869
CHOLIC ACID (M-H)-Cholic acidME201299221493-20.281408.2903
CIS-11-EICOSENOIC ACID (M-H)-cis-Gondoic acidME2013005282768-23.285310.2869
CITRAMALIC ACID (M-H)-Citramalic acidME201301441696-1.394148.0372
CITRIC ACID (M-H)-Citric acidME201302311-1.06192.0278
CORTICOSTERONE (M+HCOO)-CorticosteroneME2013035753-15.365346.2142
CORTISOL (M+CL)-CortisolME2013045754-13.764362.2094
CORTISONE (M+CL)-CortisoneME201305222786-13.342360.1938
DEHYDROASCORBIC ACID (M-H)-L-Dehydroascorbic acidME201306440667-0.808174.0168
DEOXYADENOSINE (M+CL)-DeoxyadenosineME20130713730-1.802251.0988
DEOXYCHOLIC ACID (M+CL)-Deoxycholic acidME201308222528-21.665392.3062
DEOXYCHOLIC ACID (M-H)-Deoxycholic acidME201309222528-21.707392.2896
DEOXYURIDINE (M+CL)-DeoxyuridineME20131013712-1.64228.0744
DEOXYURIDINE (M+HCOO)-DeoxyuridineME20131113712-1.545228.0737
DOCOSAHEXAENOIC ACID (M-H)-Docosahexaenoic acidME201312445580-22.732328.2412
EDTA (M-H)-Edetic acidME2013136049-1.228292.0899
EPIBRASSINOLIDE [ISTD] (M+CL)-24-epi-BrassinolideME201314115196-19.792480.346
ERUCIC ACID (M-H)-cis-Erucic acidME2013155281116-23.682338.3187
ETHYLMALONIC ACID (M-H)-Ethylmalonic acidME20131611756-2.732132.0425
FUMARIC ACID (M-H)-Fumaric acidME201317444972-1.293116.0111
GLUCONIC ACID (M-H)-Gluconic acidME20131810690-0.754196.0583
GLUCOSE (M+CL)-GlucoseME2013195793-0.721180.064
GLUTAMINE (M-H)-GlutamineME2013205961-0.686146.0685
GLUTARIC ACID (M-H)-Glutaric acidME201321743-2.043132.0422
GLUTATHIONE (OXIDIZED) (M-H)-GlutathioneME20132265359-1.369612.1514
GLYCERIC ACID (M-H)-Glyceric acidME201323439194-0.787106.0268
GLYCOCHOLIC ACID (2M-H)-Glycocholic acidME20132410140-18.819465.3103
GLYCOCHOLIC ACID (M-H)-Glycocholic acidME20132510140-18.819465.309
GLYCOLITHOCHOLIC ACID (M-H)-Glycolithocholic acidME201326115245-21.599433.3189
HEPTADECANOIC ACID (M-H)-Margaric acidME20132710465-23.049270.256
HEXACOSANOIC ACID (M-H)-Cerotic acidME20132810469-25.598396.397
HIPPURIC ACID (M-H)-Hippuric acidME201329464-4.749179.0583
HYODEOXYCHOLIC ACID (M-H)-Hyodeoxycholic acidME2013305283820-22.872392.2959
HYPOXANTHINE (M-H)-HypoxanthineME201331790-1.165136.038
IBUPROFEN CARBOXYLIC ACID (M-H)--ME20133210444113-12.97236.1041
INDOLE-3-ACETIC ACID (M-H)-Indoleacetic acidME201333802-8.345175.0624
INOSINE 5'-DIPHOSPHATE (M-H)-IDPME2013356831-0.793428.0257
INOSINE 5'-PHOSPHATE (M-H)-IMPME2013368582-1.02348.0433
INOSINE (M-H)-InosineME2013346021-1.842268.0806
ISOCITRIC ACID (M-H)-Isocitric acidME2013375318532-0.787192.0272
ISOLEUCINE (M-H)-IsoleucineME2013386306-1.582131.0945
KYNURENIC ACID (M-H)-Kynurenic acidME2013393845-4.932189.0408
L-[15N]ANTHRANILIC ACID [ISTD] (M-H)-2-Aminobenzoic acidME201342227-5.32138.0445
LAURIC ACID (M-H)-Lauric acidME2013433893-21.781200.1777
L-HISTIDINE (M-H)-HistidineME2013406274-0.677155.0693
LIGNOCERIC ACID (M-H)-Lignoceric acidME20134411197-24.745368.3656
LINOLEIC ACID (M-H)-Linoleic acidME2013455280450-22.764280.2409
L-TRYPTOPHAN-15N2 [ISTD] (M-H)-TryptophanME20134116217285-3.62206.0841
MALEIC ACID (M-H)-Maleic acidME201346444266-1.056116.0107
MALIC ACID (M-H)-Malic acidME201348222656-0.779134.0215
MALIC ACID (M-H)+[-H2O]Malic acidME201347222656-0.762134.0231
MANDELIC ACID #2 (M-H)-Mandelic acidME20134911914-8.652152.0473
MANDELIC ACID (M-H)-Mandelic acidME20135011914-5.543152.0469
METHYL BETA-D-GALACTOSIDE (M+CL)-Methyl beta-D-galactosideME20135194214-0.812194.0787
MEVALONIC ACID (M-H)-Mevalonic acidME201352439230-1.573148.0722
MYRISTIC ACID (M-H)-Myristic acidME20135311005-22.487228.209
MYRISTOLEIC ACID (M-H)-Myristoleic acidME2013545281119-22.136226.1929
N-ACETYL-DL-METHIONINE (M-H)-N-AcetylmethionineME201356448580-4.004191.0608
N-ACETYL-D-TRYPTOPHAN (M-H)-N-Acetyl-D-tryptophanME201355439917-7.908246.1011
N-ACETYLGLYCINE (M-H)-N-AcetylglycineME2013601097-0.952117.0422
N-ACETYL-L-ALANINE (M-H)-N-AcetylalanineME20135788064-1.517131.0576
N-ACETYL-L-LEUCINE (M-H)-N-AcetylleucineME20135875619-7.055173.1048
N-ACETYL-L-PHENYLALANINE (M-H)-N-AcetylphenylalanineME20135974839-7.633207.0898
NAPROXEN (M-H)-NaproxenME201361156391-15.723230.0939
NERVONIC ACID (M-H)-Nervonic acidME2013625281120-24.167366.3499
OLEIC ACID (M-H)-Oleic acidME201364445639-22.966282.2566
OLEOYL-GLYCEROL (M+HCOO)-MG 18:1ME2013655319879-22.689356.2927
OMEPRAZOLE SULFONE (M-H)-Omeprazole sulfoneME201366145900-12.286361.1097
OROTIC ACID (M-H)-Orotic acidME201367967-0.776156.0153
O-SUCCINYL-L-HOMOSERINE (M-H)-o-SuccinylhomoserineME201363439406-0.938219.0739
OXALIC ACID (M-H)-Oxalic acidME201368971-0.69389.9957
OXALOACETIC ACID (M-H)-[-H2O]Oxaloacetic acidME201369970-0.606132.0035
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (2M-H)-p-AcetamidophenylglucuronideME20137083944-2.297327.0944
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M-H)-p-AcetamidophenylglucuronideME20137183944-2.288327.0957
PALMITIC ACID (M-H)-Palmitic acidME201372985-22.888256.241
PALMITOLEIC ACID (M-H)-Palmitoleic acidME201373445638-22.618254.225
PANTOTHENIC ACID (M-H)-Pantothenic acidME2013746613-3.222219.1104
PHENYLALANINE (M-H)-PhenylalanineME2013756140-2.495165.0784
PHYTANIC ACID (M-H)-Phytanic acidME20137610380830-23.302312.302
PTERIN (M-H)-PterinME20137773000-1.53163.053
PYRUVIC ACID (M-H)-Pyruvic acidME2013781060-0.76888.0168
QUINIC ACID (M-H)-Quinic acidME2013796508-0.744192.0617
RAFFINOSE (M+CL)-RaffinoseME201380439242-0.753504.1689
RIBOFLAVIN (M+HCOO)-RiboflavinME201381493570-7.625376.1409
S-ADENOSYL-L-HOMOCYSTEINE (M-H)-S-AdenosylhomocysteineME201382439155-1.41384.1314
SALICYLATE #2 (M-H)-Salicylic acidME201383338-8.119138.0315
SALICYLURIC ACID (M-H)-Salicyluric acidME20138410253-6.15195.0532
SEBACIC ACID (M-H)-Sebacic acidME2013855192-12.914202.1204
STACHYOSE (M+CL)-StachyoseME201386439531-0.753666.2195
STEARIC ACID (M-H)-Stearic acidME2013875281-23.221284.2722
SUBERIC ACID (M-H)-Suberic acidME20138810457-8.168174.0892
SUCCINIC ACID (M-H)-Succinic acidME2013891110-1.332118.0265
SUCROSE (M+CL)-SucroseME2013905988-0.74342.1176
THEOPHYLLINE (M-H)-TheophyllineME2013912153-4.441180.0646
THYMIDINE (M+CL)-ThymidineME2013925789-2.711242.0916
THYMIDINE (M-H)-ThymidineME2013945789-2.739242.0892
THYMIDINE (M+HCOO)-ThymidineME2013935789-2.751242.0909
TRANS-ACONITIC ACID (M-H)-trans-Aconitic acidME201395444212-1.125174.0166
TRICARBALLYLIC ACID (M-H)-1,2,3-Propanetricarboxylic acidME20139614925-1.36176.031
TRICARBALLYLIC ACID (M-H)-[-H2O]1,2,3-Propanetricarboxylic acidME20139714925-1.242176.03
TRICOSANOIC ACID (M-H)-Tricosylic acidME20139817085-24.395354.3489
TRIDECANOIC ACID (M-H)-Tridecylic acidME20139912530-22.161214.1936
TRYPTOPHAN (M-H)-TryptophanME2014006305-3.622204.0866
TYROSINE (M-H)-TyrosineME2014016057-1.373181.0741
URIC ACID (M-H)-Uric acidME2014021175-1.074168.0285
URIDINE-5-MONOPHOSPHATE #2 (M-H)-UMPME2014056030-0.858324.0284
URIDINE (M+CL)-UridineME2014036029-1.374244.0697
URIDINE (M-H)-UridineME2014046029-1.395244.0692
URSODIOL (M+HCOO)-Ursodeoxycholic acidME20140631401-21.61392.2901
XANTHINE (M-H)-XanthineME2014071188-1.335152.0335
XANTHOSINE (M-H)-XanthosineME20140864959-2.299284.0763
ZEATIN [ISTD] (M+CL)-trans-ZeatinME201409449093-3.928219.1119
ZEATIN [ISTD] (M-H)-trans-ZeatinME201410449093-3.927219.112


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
16:0-18:0 PC (M+H)+PC 16:0_18:0ME20141618631368-25.437761.5817
16:0-18:0 PC (M+NA)+PC 16:0_18:0ME20141718631368-25.434761.5899
16:0 LYSO PC (M+H)+LPC 16:0ME201414460602-22.337495.3334
16:0 LYSO PC (M+NA)+LPC 16:0ME201415460602-22.336495.3332
17ALPHA-HYDROXYPROGESTERONE (M+H)+17alpha-HydroxyprogesteroneME2014186238-17.648330.2211
18:0 LYSO-PE (M+H)+LPE 18:0ME2014199547068-22.706481.3192
1-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID (M+H)+1-Aminocyclopropanecarboxylic acidME201411535-1.011101.0455
1-METHYLADENOSINE (M+H)+1-MethyladenosineME20141227476-2.983281.1129
1-METHYLXANTHINE (M+H)+1-MethylxanthineME20141380220-2.46166.0484
20:0 LYSO PC (M+NA)+LPC 20:0ME20142124779473-22.919551.3893
25-HYDROXYCHOLESTEROL (M+H)+[-H2O]25-HydroxycholesterolME20142265094-22.833402.349
2-DEOXY-D-GLUCOSE (M+NA)+2-Deoxy-glucoseME201420439268-0.794164.0662
3-(4-HYDROXYPHENYL)LACTIC ACID (M+NA)+Hydroxyphenyllactic acidME201423440177-3.757182.0574
3-AMINOISOBUTYRIC ACID (M+H)+3-Aminoisobutanoic acidME20142464956-1.766103.0624
3-DEHYDROSHIKIMIC ACID (M+H)+[-H2O]3-DehydroshikimateME201425439774-0.902172.0373
3-HYDROXYBENZALDEHYDE (M+H)+[-H2O]3-HydroxybenzaldehydeME201426101-4.693122.0371
3-METHYLADIPIC ACID (M+NA)+3-Methyladipic acidME20142712292-5.536160.0738
3-METHYLXANTHINE (M+H)+3-MethylxanthineME20142870639-2.46166.0528
4-ACETAMINOPHEN SULFATE (M+H)+Paracetamol sulfateME20142983939-2.302231.0198
4-GUANIDINOBUTANOIC ACID (M+H)+4-Guanidinobutanoic acidME201430500-0.729145.0908
4-HYDROXY-L-PROLINE (M+H)+cis-4-HydroxyprolineME201431440015-0.764131.0565
4-QUINOLINECARBOXYLIC ACID #2 (M+H)+4-Quinolinecarboxylic acidME20143210243-4.904173.0482
5-AMINOPENTANOIC ACID (M+H)+5-Aminopentanoic acidME201434138-0.829117.0766
5-HYDROXYINDOLEACETIC ACID (M+H)+5-Hydroxyindoleacetic acidME2014351826-4.253191.0631
5-HYDROXYTRYPTOPHAN (M+H)+5-Hydroxy-tryptophanME201436439280-1.768220.0835
5'-METHYLTHIOADENOSINE (M+H)+5'-MethylthioadenosineME201433439176-4.465297.0903
5-OXOPROLINE (M+H)+Pyroglutamic acidME2014377405-1.185129.0428
ACETAMINOPHEN (TN TYLENOL) (M+H)+AcetaminophenME2014381983-3.053151.0637
ACETAMINOPHEN (TN TYLENOL) (M+NA)+AcetaminophenME2014391983-3.05151.0638
ACETYLCARNITINE (M+H)+CAR 2:0ME20144018230-0.99203.1125
ADENOSINE 5'-MONOPHOSPHATE (M+H)+AMPME2014426083-0.994347.0632
ADENOSINE (M+H)+AdenosineME20144160961-1.797267.0941
ADIPIC ACID (M+NA)+Adipic acidME201443196-3.441146.058
ALPHA-LINOLENIC ACID (M+NA)+alpha-Linolenic acidME2014445280934-22.864278.2221
ALPHA-TOCOPHEROL (M+H)+alpha-TocopherolME20144514985-24.443430.3772
ASPARAGINE (M+H)+AsparagineME2014466267-0.719132.0542
AZELAIC ACID (M+H)+[-H2O]Azelaic acidME2014472266-10.604188.105
AZELAIC ACID (M+NA)+Azelaic acidME2014482266-10.6188.1054
BILIVERDIN (M+H)+BiliverdinME2014495280353-18.536582.2473
BILIVERDIN (M+NA)+BiliverdinME2014505280353-18.533582.248
BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+bis(2-Ethylhexyl)phthalic acidME2014518343-23.127390.2784
BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+bis(2-Ethylhexyl)phthalic acidME2014528343-23.115390.2777
CAFFEINE (M+H)+CaffeineME2014532519-5.868194.0814
CARNITINE (M+H)+CarnitineME20145410917-0.706161.1012
CARNOSINE (M+H)+CarnosineME201455439224-0.753226.1021
CHOLESTEROL HYDROGEN SULFATE M+HCholesterol sulfateME20145765076-23.829466.3119
CHOLESTEROL (M+H)+[-H2O]CholesterolME2014565997-24.542386.3553
CHOLIC ACID (2M+H)+Cholic acidME201458221493-20.236408.2889
CHOLIC ACID (2M+H)+[-H2O]Cholic acidME201459221493-20.231408.2854
CHOLIC ACID (2M+NA)+Cholic acidME201460221493-20.236408.2893
CHOLIC ACID (M+NA)+Cholic acidME201461221493-20.239408.288
CHOLINE M+CholineME201462305-0.678104.1073
CHOLINE PHOSPHATE (M+H)+Choline phosphateME2014631014-0.705183.0663
CITRIC ACID (M+NA)+Citric acidME201464311-1.045192.0261
CORTICOSTERONE (M+H)+CorticosteroneME2014655753-15.313346.2133
CORTICOSTERONE (M+NA)+CorticosteroneME2014665753-15.306346.2125
CORTISOL (M+H)+CortisolME2014675754-13.697362.2095
CORTISOL (M+NA)+CortisolME2014685754-13.695362.2112
CORTISONE (M+H)+CortisoneME201469222786-13.281360.1929
CREATINE (M+H)+CreatineME201470586-0.79131.0686
CYSTATHIONINE (M+H)+CystathionineME201471439258-0.711222.0668
CYSTATHIONINE (M+H)+[-H2O]CystathionineME201472439258-0.682222.0618
CYSTATHIONINE (M+NA)+CystathionineME201473439258-0.703222.0648
CYTIDINE (2M+H)+CytidineME2014746175-0.894243.0813
DECANOIC ACID (2M+NA)+Capric acidME2014752969-22.784172.1465
DEHYDROEPIANDROSTERONE (M+H)+DehydroepiandrosteroneME2014765881-17.23288.2064
DEOXYCHOLIC ACID (2M+NA)+Deoxycholic acidME201477222528-21.664392.2867
DEOXYCHOLIC ACID (M+NA)+Deoxycholic acidME201478222528-21.67392.2936
DEOXYURIDINE (M+NA)+DeoxyuridineME20147913712-1.659228.0755
DESMOSTEROL (M+H)+[-H2O]DesmosterolME201480439577-24.172384.3408
DIPALMITOYL-GLYCEROL (M+H)+[-H2O]DG 16:0_16:0ME201481644078-25.95568.5041
DIPALMITOYL-GLYCEROL (M+NA)+DG 16:0_16:0ME201482644078-25.958568.5061
DODECENOYLCARNITINE (*) II M+CAR 12:1ME20148353481671-16.817342.2648
EICOSANOYLCARNITINE (*) (M+H)+CAR 20:0ME20148453477833-22.195455.3917
EICOSENOYLCARNITINE (*) (M+H)+CAR 20:1ME20148571464507-21.996453.38
ELAIDIC ACID (M+H)+Elaidic acidME201486637517-22.932282.2563
EPINEPHRINE (M+H)+EpinephrineME2014875816-0.677183.0871
ETHYLMALONIC ACID (M+NA)+Ethylmalonic acidME20148811756-2.885132.0434
FLUCYTOSINE (M+H)+FlucytosineME2014893366-0.8129.0331
GLUCOSE (2M+NA)+GlucoseME2014905793-0.674180.0642
GLUCOSE (M+NA)+GlucoseME2014915793-0.676180.0636
GLUTAMINE (M+NA)+GlutamineME2014925961-0.676146.0681
GLUTARYLCARNITINE (*) (M+H)+CAR DC5:0ME20149353481622-1.86275.1366
GLUTATHIONE OXIDIZED (M+H)+GlutathioneME20149465359-1.347612.1481
GLUTATHIONE OXIDIZED (M+H2)+2GlutathioneME20149565359-1.347612.1546
GLYCEROL MYRISTATE (M+H)+[-H2O]MG 14:0ME20149679050-22.104302.249
GLYCEROL MYRISTATE (M+NA)+MG 14:0ME20149779050-22.15302.2454
GLYCOCHOLIC ACID (2M+H)+Glycocholic acidME20149810140-18.76465.3123
GLYCOCHOLIC ACID (2M+NA)+Glycocholic acidME20149910140-18.761465.3106
GLYCOCHOLIC ACID (M+H)+Glycocholic acidME20150010140-18.76465.3095
GLYCOCHOLIC ACID (M+H)+[-H2O]Glycocholic acidME20150110140-18.764465.3101
GLYCOCHOLIC ACID (M+NA)+Glycocholic acidME20150210140-18.762465.3095
GUANOSINE (M+H)+GuanosineME2015036802-1.836283.0917
HEXANOYLCARNITINE (*) M+CAR 6:0ME2015043246939-7.032260.1867
HIPPURIC ACID (M+H)+Hippuric acidME201505464-4.694179.0589
HIPPURIC ACID (M+NA)+Hippuric acidME201506464-4.693179.0587
HYPOXANTHINE (M+H)+HypoxanthineME201507790-1.136136.0388
HYPOXANTHINE (M+NA)+HypoxanthineME201508790-1.133136.0377
IBUPROFEN CARBOXYLIC ACID (M+NA)+-ME20150910444113-12.845236.1056
INDOLE-3-ACETIC ACID (M+H)+Indoleacetic acidME201510802-8.272175.0641
INDOLE-3-ACETIC ACID (M+NA)+Indoleacetic acidME201511802-8.273175.0636
ISO-BUTYRYLCARNITINE (*) (M+H)+CAR 3:0;2MeME201512168379-2.807231.1469
ISOLEUCINE (M+H)+IsoleucineME2015136306-1.546131.0939
ISOLEUCINE (M+NA)+IsoleucineME2015146306-1.523131.0937
ISOVALERYLCARNITINE (*) (M+H)+CAR 4:0;3MeME201515169235-4.541245.1631
KYNURENIC ACID (M+H)+Kynurenic acidME2015163845-4.875189.0436
KYNURENINE (M+H)+KynurenineME201517161166-2.194208.0846
LANOSTEROL (M+NA)+LanosterolME201522246983-23.78426.3968
L-ARGININE (M+H)+ArginineME2015186322-0.663174.1119
L-ARGININE (M+NA)+ArginineME2015196322-0.653174.1126
L-HISTIDINE (M+NA)+HistidineME2015206274-0.671155.072
L-TRYPTOPHAN-15N2 [ISTD] (M+H)+TryptophanME20152116217285-3.578206.0844
LUMICHROME (M+NA)+LumichromeME2015235326566-10.858242.0866
LYSINE (M+H)+LysineME2015245962-0.571146.1056
LYSINE (M+NA)+LysineME2015255962-0.589146.105
METHIONINE (M+H)+MethionineME2015266137-1.023149.0503
METHYL BETA-D-GALACTOSIDE (M+NA)+Methyl beta-D-galactosideME20152794214-0.903194.0785
METHYL INDOLE-3-ACETATE (M+H)+Indole-3-methyl acetateME20152874706-11.53189.0783
METHYL INDOLE-3-ACETATE (M+NA)+Indole-3-methyl acetateME20152974706-11.533189.0794
N-ACETYL-D-GLUCOSAMINE (M+NA)+N-Acetyl-D-glucosamineME201530446101-0.752221.0867
N-ACETYL-DL-METHIONINE (M+H)+[-H2O]N-AcetylmethionineME201533448580-3.974191.0584
N-ACETYL-DL-SERINE (M+H)+N-AcetylserineME20153465249-0.868147.0526
N-ACETYL-DL-SERINE (M+H)+[-H2O]N-AcetylserineME20153565249-0.892147.0527
N-ACETYL-D-TRYPTOPHAN (M+H)+N-Acetyl-D-tryptophanME201531439917-7.872246.0987
N-ACETYL-D-TRYPTOPHAN (M+NA)+N-Acetyl-D-tryptophanME201532439917-7.863246.1014
N-ACETYL-L-LEUCINE (M+H)+N-AcetylleucineME20153675619-6.993173.1052
N-ACETYL-L-LEUCINE (M+NA)+N-AcetylleucineME20153775619-6.994173.1058
N-ACETYL-L-PHENYLALANINE (M+H)+N-AcetylphenylalanineME20153874839-7.59207.0921
N-ACETYL-L-PHENYLALANINE (M+NA)+N-AcetylphenylalanineME20153974839-7.545207.0906
N-ACETYLNEURAMINIC ACID (M+NA)+N-Acetylneuraminic acidME201540444885-0.849309.1036
NAPROXEN (M+H)+NaproxenME201541156391-15.641230.0941
NAPROXEN (M+NA)+NaproxenME201542156391-15.643230.0944
NICOTINAMIDE (M+H)+NiacinamideME201543936-1.136122.0486
NICOTINIC ACID (M+H)+Nicotinic acidME201544938-0.952123.0297
NONANOIC ACID (M+NA)+Pelargonic acidME2015458158-13.031158.1314
OCTANOYLCARNITINE (*) (M+H)+CAR 8:0ME201546123701-11.759287.2104
OCTENOYLCARNITINE (*) M+CAR 8:1ME20154771464472-9.574286.2024
OLEAMIDE (M+H)+OleamideME2015485283387-22.634281.2701
OLEIC ACID (M+H)+Oleic acidME201549445639-22.543282.2562
OLEIC ACID (M+NA)+Oleic acidME201550445639-22.569282.258
OLEOYL-GLYCEROL (M+H)+MG 18:1ME2015515319879-22.717356.2926
OLEOYL-GLYCEROL (M+H)+[-H2O]MG 18:1ME2015525319879-22.718356.2928
OLEOYL-GLYCEROL (M+NA)+MG 18:1ME2015535319879-22.723356.2933
OMEPRAZOLE (M+H)+OmeprazoleME2015544594-11.046345.115
OMEPRAZOLE SULFONE (M+H)+Omeprazole sulfoneME201555145900-12.216361.1105
ORNITHINE (M+H)+OrnithineME2015566262-0.572132.0891
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (2M+H)+p-AcetamidophenylglucuronideME20155783944-2.254327.0967
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+H)+p-AcetamidophenylglucuronideME20155883944-2.25327.0963
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+NA)+p-AcetamidophenylglucuronideME20155983944-2.256327.0957
PANTOTHENIC ACID (M+H)+Pantothenic acidME2015606613-3.182219.111
PANTOTHENIC ACID (M+NA)+Pantothenic acidME2015616613-3.186219.1111
PHENYLALANINE (M+H)+PhenylalanineME2015626140-2.574165.0779
PROGESTERONE (M+H)+ProgesteroneME2015635994-19.574314.2253
PROLINE (M+H)+ProlineME201564145742-0.62115.0633
PROPIONYLCARNITINE (*) (M+H)+CAR 3:0ME201565107738-1.67217.1308
PROSTAGLANDIN E2 (M+H)+PGE2ME2015665280360-16.664352.2229
RAFFINOSE (M+NA)+RaffinoseME201567439242-0.734504.1602
RIBOFLAVIN (M+H)+RiboflavinME201568493570-7.577376.1422
S-ADENOSYL-L-HOMOCYSTEINE (M+H)+S-AdenosylhomocysteineME201569439155-1.544384.1262
SEBACIC ACID (M+H)+[-H2O]Sebacic acidME2015705192-12.84202.1207
SEBACIC ACID (M+NA)+Sebacic acidME2015715192-12.842202.1222
SEROTONIN (M+H)+SerotoninME2015725202-1.665176.0954
SEROTONIN (M+NA)+SerotoninME2015735202-1.637176.0964
SPERMIDINE (M+H)+SpermidineME2015741102-0.55145.1576
SUBERIC ACID (M+H)+[-H2O]Suberic acidME20157510457-8.104174.0877
SUBERIC ACID (M+NA)+Suberic acidME20157610457-8.102174.0895
SUCROSE (M+NA)+SucroseME2015775988-0.777342.1128
TAUROCHOLIC ACID (M+H)+[-H2O]Taurocholic acidME2015786675-18.108515.2921
TAUROCHOLIC ACID (M+NA)+Taurocholic acidME2015796675-18.133515.2924
TETRADECENOYLCARNITINE (*) M+CAR 14:1ME20158022833575-18.832370.2919
THEOBROMINE (M+H)+TheobromineME2015815429-3.461180.0647
THEOBROMINE (M+NA)+TheobromineME2015825429-3.419180.0631
THEOPHYLLINE (M+H)+TheophyllineME2015832153-4.401180.0648
THEOPHYLLINE (M+NA)+TheophyllineME2015842153-4.395180.0648
THROMBOXANE B2 (M+NA)+TXB2ME2015855283137-16.876370.2312
THYMIDINE (M+H)+ThymidineME2015865789-2.626242.0853
THYMIDINE (M+NA)+ThymidineME2015875789-2.722242.0881
THYROXINE (M+H)+ThyroxineME2015885819-16.202776.6877
TRYPTOPHAN (M+H)+TryptophanME2015896305-3.576204.086
TRYPTOPHAN (M+NA)+TryptophanME2015906305-3.549204.0865
TYROSINE (M+H)+TyrosineME2015916057-1.349181.0741
TYROSINE (M+NA)+TyrosineME2015926057-1.351181.072
URIC ACID (M+H)+Uric acidME2015931175-1.062168.0283
URIDINE (M+H)+UridineME2015946029-1.357244.0699
URIDINE (M+NA)+UridineME2015956029-1.355244.0696
UROCANIC ACID (M+H)+Urocanic acidME201596736715-0.991138.0412
VALINE (M+H)+ValineME2015976287-0.924117.0792
VALINE (M+NA)+ValineME2015986287-0.895117.077
XANTHOSINE (M+H)+XanthosineME20159964959-2.291284.0735


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