#METABOLOMICS WORKBENCH sara.oneal@duke.edu_20170411_075244_mwtab.txt DATATRACK_ID:886 STUDY_ID:ST000586 ANALYSIS_ID:AN000901 PROJECT_ID:PR000429 VERSION 1 CREATED_ON April 11, 2017, 1:51 pm #PROJECT PR:PROJECT_TITLE Methods for improved identification and quantification in GC-MS-based PR:PROJECT_TITLE metabolomic profiling of human plasma PR:PROJECT_TYPE GC-MS non targeted qualitative analysis PR:PROJECT_SUMMARY The field of metabolomics as applied to human disease and health is rapidly PR:PROJECT_SUMMARY expanding. However, studies reporting experiences with quality-control and PR:PROJECT_SUMMARY method validation are lacking. In this study, we sought to identify and modify PR:PROJECT_SUMMARY steps in GC-MS-based metabolomic profiling of human plasma that could influence PR:PROJECT_SUMMARY metabolite identification and quantification. Our experimental design included PR:PROJECT_SUMMARY two studies: 1) the limiting-dilution study, which investigated the effects of PR:PROJECT_SUMMARY dilution on analyte identification and quantification, and 2) the PR:PROJECT_SUMMARY concentration-specific study, which compared the optimal plasma extract volume PR:PROJECT_SUMMARY established in the first study with the volume used in the current institutional PR:PROJECT_SUMMARY protocol. We confirmed that contaminants, concentration, intra- and PR:PROJECT_SUMMARY inter-experiment variability are major factors influencing metabolite PR:PROJECT_SUMMARY identification and quantification. In addition, we established methods for PR:PROJECT_SUMMARY improved metabolite identification and quantification, which were summarized to PR:PROJECT_SUMMARY provide recommendations for experimental design of GC-MS-based profiling of PR:PROJECT_SUMMARY human plasma. PR:INSTITUTE Duke University PR:DEPARTMENT Duke Molecular Physiology Institute PR:LAST_NAME Wang PR:FIRST_NAME Hanghang PR:ADDRESS 300 North Duke Street, Durham, NC, 27701, USA PR:EMAIL hanghang.wang@duke.edu PR:PHONE +1 919 884 0025 PR:FUNDING_SOURCE U.S. Department of Health & Human Services, National Institutes of Health (NIH) PR:FUNDING_SOURCE - T32HL007101; Thoracic Surgery Foundation for Research and Education (TSFRE) - PR:FUNDING_SOURCE Braunwald Fellowship #STUDY ST:STUDY_TITLE Evaluation of specific concentrations for use in experimental protocol ST:STUDY_TYPE GC-MS non-targeted metabolomic profiling ST:STUDY_SUMMARY This study evaluated specific plasma concentrations and compared the optimal ST:STUDY_SUMMARY plasma extract volume established in the first study (Effects of dilution on ST:STUDY_SUMMARY analyte identification and quantification) with the volume previously used in ST:STUDY_SUMMARY the current institutional protocol. The findings of this study lead to ST:STUDY_SUMMARY recommendations for experimental design in GC-MS-based metabolomic profiling of ST:STUDY_SUMMARY human plasma. ST:INSTITUTE Duke University ST:DEPARTMENT Duke Molecular Physiology Institute ST:LAST_NAME Wang ST:FIRST_NAME Hanghang ST:ADDRESS 300 North Duke Street, Durham, NC, 27701, USA ST:EMAIL hanghang.wang@duke.edu ST:PHONE +1 919 884 0025 ST:NUM_GROUPS 10 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:AGE_OR_AGE_RANGE 60 SU:GENDER male SU:HUMAN_RACE Caucasian #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - 0A Plasma Volume:0 uL SUBJECT_SAMPLE_FACTORS - 0B Plasma Volume:0 uL SUBJECT_SAMPLE_FACTORS - 150A Plasma Volume:150 uL SUBJECT_SAMPLE_FACTORS - 150B Plasma Volume:150 uL SUBJECT_SAMPLE_FACTORS - 150C Plasma Volume:150 uL SUBJECT_SAMPLE_FACTORS - 150D Plasma Volume:150 uL SUBJECT_SAMPLE_FACTORS - 150E Plasma Volume:150 uL SUBJECT_SAMPLE_FACTORS - 150F Plasma Volume:150 uL SUBJECT_SAMPLE_FACTORS - 150G Plasma Volume:150 uL SUBJECT_SAMPLE_FACTORS - 150H Plasma Volume:150 uL SUBJECT_SAMPLE_FACTORS - 150I Plasma Volume:150 uL SUBJECT_SAMPLE_FACTORS - 150J Plasma Volume:150 uL SUBJECT_SAMPLE_FACTORS - 150K Plasma Volume:150 uL SUBJECT_SAMPLE_FACTORS - 150L Plasma Volume:150 uL SUBJECT_SAMPLE_FACTORS - 150M Plasma Volume:150 uL SUBJECT_SAMPLE_FACTORS - 150N Plasma Volume:150 uL SUBJECT_SAMPLE_FACTORS - 150O Plasma Volume:150 uL SUBJECT_SAMPLE_FACTORS - 700A Plasma Volume:700 uL SUBJECT_SAMPLE_FACTORS - 700B Plasma Volume:700 uL SUBJECT_SAMPLE_FACTORS - 700C Plasma Volume:700 uL SUBJECT_SAMPLE_FACTORS - 700D Plasma Volume:700 uL SUBJECT_SAMPLE_FACTORS - 700E Plasma Volume:700 uL SUBJECT_SAMPLE_FACTORS - 700F Plasma Volume:700 uL SUBJECT_SAMPLE_FACTORS - 700G Plasma Volume:700 uL SUBJECT_SAMPLE_FACTORS - 700H Plasma Volume:700 uL SUBJECT_SAMPLE_FACTORS - 700I Plasma Volume:700 uL SUBJECT_SAMPLE_FACTORS - 700J Plasma Volume:700 uL SUBJECT_SAMPLE_FACTORS - 700K Plasma Volume:700 uL SUBJECT_SAMPLE_FACTORS - 700L Plasma Volume:700 uL SUBJECT_SAMPLE_FACTORS - 700M Plasma Volume:700 uL SUBJECT_SAMPLE_FACTORS - 700N Plasma Volume:700 uL SUBJECT_SAMPLE_FACTORS - 700O Plasma Volume:700 uL #COLLECTION CO:COLLECTION_SUMMARY Plasma from blood drawn intravenously CO:SAMPLE_TYPE Blood CO:COLLECTION_METHOD IV CO:ADDITIVES EDTA CO:BLOOD_SERUM_OR_PLASMA Plasma #TREATMENT TR:TREATMENT_SUMMARY no treatment #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Protein precipitation and drying followed by derivatization via methoxyamine and SP:SAMPLEPREP_SUMMARY MSTFA SP:EXTRACTION_METHOD Protein precipitation SP:SAMPLE_DERIVATIZATION 18 mg/mL methoxyamine hydrochloride in pyridine for 30 min at 50°C, followed by SP:SAMPLE_DERIVATIZATION trimethylsilylation with N-methyl-N- (trimethylsilyl)trifluoroacetamide (MSTFA) SP:SAMPLE_DERIVATIZATION for 30 min at 50°C SP:SAMPLE_SPIKING retention-time-lock internal standard of perdeuterated myristic acid #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY GC/MS methods follow previous studies using a 6890 N GC connected to a 5975B CH:CHROMATOGRAPHY_SUMMARY Inert single quadrupole MS (Agilent Technologies, Santa Clara, CA) (Bonikos et CH:CHROMATOGRAPHY_SUMMARY al. 1975; Fiehn 2008; Kind et al. 2009). The two wall-coated, open-tubular GC CH:CHROMATOGRAPHY_SUMMARY columns connected in series are both from J&W/Agilent (part 122–5512), DB5-MS, CH:CHROMATOGRAPHY_SUMMARY 15 meters in length, 0.25 mm in diameter, with an 0.25-l m luminal film. CH:CHROMATOGRAPHY_SUMMARY Positive ions generated with conventional electron-ionization at 70 eV are CH:CHROMATOGRAPHY_SUMMARY scanned broadly from 600 to 50 m/z in the detector throughout the 45 min cycle CH:CHROMATOGRAPHY_SUMMARY time. CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent 6890N CH:COLUMN_NAME Agilent DB5-MS (15m × 0.25mm, 0.25um) CH:FLOW_RATE 2.0 mL/min CH:TIME_PROGRAM initial GC oven temperature of 60°C increased at 10°C/min to a final CH:TIME_PROGRAM temperature of 325°C #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Agilent 5975B MS:INSTRUMENT_TYPE Single quadrupole MS:MS_TYPE EI MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area (Log2 transformed) MS_METABOLITE_DATA_START Samples 0A 0B 150A 150B 150C 150D 150E 150F 150G 150H 150I 150J 150K 150L 150M 150N 150O 700A 700B 700C 700D 700E 700F 700G 700H 700I 700J 700K 700L 700M 700N 700O Factors Plasma Volume:0 uL Plasma Volume:0 uL Plasma Volume:150 uL Plasma Volume:150 uL Plasma Volume:150 uL Plasma Volume:150 uL Plasma Volume:150 uL Plasma Volume:150 uL Plasma Volume:150 uL Plasma Volume:150 uL Plasma Volume:150 uL Plasma Volume:150 uL Plasma Volume:150 uL Plasma Volume:150 uL Plasma Volume:150 uL Plasma Volume:150 uL Plasma Volume:150 uL Plasma Volume:700 uL Plasma Volume:700 uL Plasma Volume:700 uL Plasma Volume:700 uL Plasma Volume:700 uL Plasma Volume:700 uL Plasma Volume:700 uL Plasma Volume:700 uL Plasma Volume:700 uL Plasma Volume:700 uL Plasma Volume:700 uL Plasma Volume:700 uL Plasma Volume:700 uL Plasma Volume:700 uL Plasma Volume:700 uL 1,4:3,6-Dianhydroglucitol 14.97 12.62 17.56 14.95 14.84 13.77 14.64 14.26 14.82 14.11 14.48 13.74 14.03 14.11 13.54 14.50 14.44 15.02 14.46 1,5-Anhydroglucitol 22.83 23.05 22.74 22.91 22.67 23.17 23.06 22.83 22.50 22.71 23.05 22.85 22.78 22.60 22.75 24.49 24.35 24.73 24.55 24.17 24.44 24.49 24.08 24.58 24.75 24.58 24.94 24.68 24.60 24.56 2-Aminoadipic acid 18.22 19.56 19.06 19.73 17.22 17.73 22.42 22.30 22.66 22.15 22.04 22.29 22.23 21.88 22.01 22.44 22.44 22.67 22.36 22.52 22.33 2-Aminopimelic acid 13.81 14.09 13.63 16.52 16.71 2-Hydroxybutyric acid 20.57 20.74 20.36 20.69 20.40 20.96 20.62 20.48 20.05 20.44 20.68 20.58 20.50 20.41 20.56 21.83 21.85 22.16 22.07 21.47 21.85 21.94 21.53 22.08 22.32 22.21 22.26 22.21 22.25 22.14 2-Hydroxyglutaric acid 13.97 13.82 14.10 13.53 12.95 15.30 13.73 14.17 13.69 13.97 13.89 15.14 14.69 15.70 13.86 15.03 14.78 14.06 15.13 14.77 15.23 15.16 15.05 14.90 15.30 2-Hydroxyisobutyric acid 13.78 12.40 13.58 13.09 15.22 13.89 13.78 2-Hydroxypyridine 17.46 17.34 18.09 18.46 18.11 18.68 18.46 19.05 18.80 18.65 18.84 19.05 19.45 19.44 19.27 19.58 20.04 17.98 18.33 18.53 18.75 18.70 18.94 19.46 19.46 19.60 19.92 20.16 20.07 20.35 20.40 20.44 2-Hydroxyvaleric acid 16.71 16.93 16.70 16.35 16.20 16.67 16.65 16.57 16.52 16.56 18.06 18.09 18.40 18.26 17.76 18.15 18.23 17.59 18.22 18.46 18.31 18.60 18.43 18.31 18.28 2-Ketobutyric acid 13.11 12.75 12.93 13.93 15.55 12.65 15.49 15.60 15.52 15.78 18.67 18.35 18.51 15.95 2-Ketoleucine/ketoisoleucine 16.67 16.71 16.63 16.82 16.62 17.21 16.83 16.64 16.47 16.63 16.95 16.93 16.57 16.53 16.75 19.69 19.60 20.00 19.55 19.39 20.51 19.68 19.23 19.92 19.96 20.03 20.24 20.01 20.12 19.98 2-Ketovaline 17.15 18.49 18.21 18.60 18.20 18.43 17.83 17.65 18.60 18.32 18.29 18.30 18.04 18.54 18.75 3-(4-Hydroxyphenyl)propionic acid 13.04 13.07 11.93 12.78 12.13 3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acid (CMPF) 15.98 16.29 15.93 16.07 16.01 16.59 16.37 16.17 15.60 15.78 16.33 15.97 15.97 15.73 15.61 18.12 18.04 18.41 18.24 17.96 18.32 18.04 17.75 18.39 18.39 18.24 18.63 18.35 18.35 18.25 3-Hydroxydecanoic acid 14.31 14.04 14.05 14.14 3-Indolelactic acid/tryptophan 14.91 15.41 15.25 15.61 15.16 16.27 15.50 15.34 15.51 15.05 15.75 15.67 15.14 17.72 17.63 17.97 18.12 17.45 18.07 17.98 17.41 18.18 18.52 19.06 18.55 18.42 18.61 18.87 3-Phosphoglyceric acid 13.76 12.64 14.61 14.29 14.32 15.01 14.15 14.10 14.43 14.39 14.96 14.32 14.80 16.11 17.21 16.92 16.53 16.79 17.04 16.49 17.08 17.52 17.19 17.39 17.51 17.20 17.17 4-Hydroxyphenylacetic acid 13.16 13.76 14.79 14.67 15.03 14.33 14.67 15.67 14.84 15.48 14.96 16.19 16.51 16.77 16.95 16.89 4-Hydroxypyridine 15.30 15.35 15.85 16.21 15.65 15.54 16.21 16.51 18.12 18.76 17.91 5-alpha-Coprostanol or similar oxysterol 17.74 17.65 18.04 17.94 17.93 5-Hydroxylysine 15.06 14.24 14.70 15.44 13.16 13.67 13.67 13.16 14.48 14.84 14.36 16.71 15.99 15.14 15.05 15.46 16.36 15.89 15.91 15.81 16.27 6-Deoxyhexose 16.25 16.47 16.17 16.61 15.78 16.39 16.40 15.98 15.46 15.99 16.77 16.39 16.49 15.54 15.73 17.59 17.30 17.78 17.91 17.20 17.28 17.81 16.92 17.56 17.70 17.69 17.90 17.73 17.69 17.70 Acetoacetate 15.01 15.77 14.94 15.76 13.46 16.51 15.66 15.55 13.86 13.75 16.20 15.27 15.65 15.18 15.47 17.52 17.15 18.01 17.06 16.29 17.64 17.34 16.14 18.02 18.34 17.49 18.44 17.46 17.75 18.20 Acetylsalicylic acid/Salicylic acid 14.66 16.03 13.11 13.50 15.14 13.90 16.52 14.25 13.38 14.61 13.06 13.43 15.65 15.80 16.00 16.42 15.64 16.57 17.47 16.07 17.75 16.82 18.22 18.65 17.32 15.89 18.52 Aconitic acid 13.38 17.31 14.89 15.21 15.58 18.33 Alanine 20.32 20.52 20.06 20.71 20.62 19.03 20.40 20.82 19.25 20.40 15.42 19.68 20.43 20.63 19.96 21.49 21.70 21.95 21.57 21.39 21.93 21.66 21.21 22.04 21.73 21.52 21.36 21.04 21.59 22.05 Aldopentoses 13.86 14.42 13.95 14.50 12.94 14.65 14.30 14.22 13.61 14.02 14.36 14.36 13.91 13.49 15.24 15.86 15.87 16.12 15.84 16.03 15.66 15.85 15.63 16.04 16.04 15.79 16.42 16.11 16.15 16.07 Alizarin 13.48 13.21 13.87 13.11 13.98 13.19 13.61 13.71 13.84 14.22 13.07 14.10 13.07 12.95 13.69 alpha Ketoglutaric acid 16.93 16.56 16.70 16.23 15.82 17.06 16.76 16.53 16.37 16.30 16.18 16.56 16.69 16.68 20.22 19.11 17.16 17.71 17.50 19.37 17.55 alpha-Monopalmitin 24.53 23.62 24.73 24.00 23.81 24.77 24.54 24.92 25.37 24.53 24.22 25.01 24.66 24.39 24.82 24.45 24.50 25.05 25.46 25.30 24.88 24.86 25.09 24.86 24.51 24.67 25.24 25.11 25.80 24.95 25.13 24.94 alpha-Monostearin 26.89 26.22 27.24 26.64 26.36 27.32 26.92 27.36 27.29 26.89 26.70 27.05 27.07 26.77 27.07 26.84 27.08 27.31 27.38 27.29 27.34 27.15 27.36 27.26 27.02 27.06 27.23 27.13 27.22 27.31 27.15 26.95 alpha-Tocopherol 20.28 20.49 20.81 20.22 20.63 20.49 20.56 20.65 20.42 20.46 20.67 20.38 20.55 19.86 19.65 23.42 23.14 23.14 23.10 23.29 23.38 23.16 23.22 23.30 23.12 22.95 23.18 23.03 22.81 23.18 Aminomalonic acid 19.08 19.22 19.33 19.38 19.81 19.53 19.10 19.32 19.37 19.45 19.76 19.26 19.14 19.39 19.37 20.75 20.86 21.07 20.17 21.22 21.40 21.01 21.30 21.88 21.47 21.72 21.71 21.49 21.76 Arachidic acid/ 1-Heneicosanol 16.59 17.46 18.02 17.00 16.55 17.54 17.32 18.30 17.89 17.63 17.10 16.66 17.37 17.42 18.05 17.17 16.90 17.93 18.08 18.27 17.68 17.94 17.86 17.64 17.63 18.77 18.34 17.78 18.05 18.08 17.63 Arachidonic acid (also Eicosapentaenoic acid) 17.70 17.80 17.35 17.77 17.28 18.55 17.80 18.06 17.60 17.48 18.46 18.05 18.83 17.44 17.19 21.28 20.49 20.75 20.53 20.10 20.73 20.73 20.41 20.56 20.69 20.63 20.95 20.73 20.40 20.69 Asparagine 16.01 15.78 14.90 14.98 14.95 14.56 15.30 14.98 14.97 15.31 15.13 13.61 15.60 18.86 19.14 19.50 19.39 17.88 18.17 19.14 18.10 18.96 19.45 18.07 18.63 18.75 18.91 18.90 Aspartic acid 14.00 13.33 13.95 14.56 11.88 13.16 13.89 12.32 15.69 15.52 16.38 15.90 14.65 15.46 15.91 14.83 15.96 16.14 15.67 15.90 15.98 15.77 15.67 Aspartic acid 2 16.32 15.28 14.04 15.60 15.55 13.82 14.98 14.10 15.18 14.85 14.12 14.92 14.29 13.66 15.63 15.74 15.53 16.19 15.93 15.59 15.76 15.96 15.62 15.69 16.76 16.40 16.49 16.14 16.25 15.99 Barbituric acid 13.06 12.99 13.19 14.24 13.59 13.65 13.94 14.23 14.43 14.15 14.43 14.89 15.03 15.49 15.78 15.45 15.61 16.07 beta-Alanine/3-Aminoisobutanoic acid 15.43 15.91 16.66 16.03 16.02 15.60 15.20 14.29 16.18 16.42 16.03 15.98 16.41 17.21 17.36 16.41 17.56 17.33 17.20 18.02 17.72 18.11 18.00 beta-Hydroxybutyric acid 21.81 22.02 21.75 21.93 21.68 22.43 21.92 21.85 21.44 21.67 22.18 21.93 21.89 21.74 21.84 22.99 23.12 23.68 23.32 22.72 23.30 23.26 22.70 23.34 23.68 23.53 23.86 23.59 23.59 23.50 beta-Monopalmitin 18.14 17.56 19.74 19.32 18.95 19.66 19.38 20.11 19.99 19.60 19.08 19.58 19.92 19.51 19.67 19.42 19.40 20.99 21.15 21.06 20.78 20.60 20.91 20.72 20.28 20.52 20.99 20.98 21.37 20.82 20.96 20.79 beta-Monostearin 21.76 21.03 22.91 22.49 22.14 22.75 22.59 23.07 23.02 22.80 22.40 22.77 22.91 22.63 22.87 22.45 22.64 24.02 24.18 24.11 23.85 23.71 24.01 23.74 23.42 23.63 23.99 24.01 24.55 23.89 23.92 23.73 beta-Sitosterol 15.23 14.80 14.84 15.22 14.49 16.13 15.84 15.82 15.24 16.26 16.03 18.73 19.04 19.33 19.20 18.55 19.24 18.97 18.67 19.12 19.24 18.96 19.34 12.32 17.71 19.02 Campesterol 15.32 15.73 15.74 15.12 14.61 15.62 17.21 15.06 14.58 15.47 14.75 15.49 15.20 18.73 18.59 18.91 19.02 18.53 18.83 18.97 18.38 18.93 19.05 18.89 19.16 19.21 18.77 18.91 Cholesterol 16.44 26.41 26.63 26.43 26.37 26.24 26.62 26.43 26.39 26.09 26.34 26.64 26.50 26.32 25.99 26.21 28.11 27.94 28.13 28.05 27.77 27.76 26.46 27.88 27.90 26.06 26.31 28.19 27.82 27.65 27.89 Cholic acid or similar bile acid 15.52 16.36 14.80 15.17 15.21 14.77 17.04 16.03 18.52 Citric acid/isocitric acid 22.11 22.10 22.08 22.10 22.04 22.54 22.33 22.11 21.87 22.03 22.43 22.22 22.20 21.85 22.10 23.28 23.56 23.96 23.91 23.34 23.69 23.85 23.47 23.89 24.18 23.82 24.19 24.02 23.89 23.85 Creatinine 19.01 20.09 18.06 19.20 19.58 20.31 19.67 18.86 19.37 19.52 18.65 19.29 18.94 19.48 Cystine 19.05 18.85 18.92 17.43 18.96 18.84 18.21 19.19 19.32 18.60 18.76 Decanoic acid 14.78 14.42 14.77 15.14 14.54 14.24 14.81 13.30 14.33 14.69 14.93 14.28 13.73 13.64 17.10 17.02 17.20 17.08 16.66 17.20 16.99 16.73 17.21 17.02 17.15 17.27 17.08 17.05 17.12 Dehydroascorbic acid 20.39 19.93 19.47 20.37 19.57 20.52 24.81 20.46 delta-Tocopherol 13.45 12.97 14.85 14.56 15.21 14.36 14.04 14.93 14.80 14.46 14.68 15.16 14.97 14.11 14.82 14.46 14.74 Disaccharide 16.60 16.84 16.41 16.56 16.44 16.93 16.84 16.59 15.89 16.34 16.93 16.69 16.63 16.31 16.59 18.35 18.06 18.64 18.39 17.90 18.19 18.31 17.83 18.44 18.52 18.33 18.69 18.52 18.34 18.31 Docosahexaenoic acid 14.63 14.51 14.69 14.93 15.72 18.85 18.06 18.19 18.00 18.53 18.37 18.21 18.22 18.48 18.53 18.51 18.85 18.15 18.37 18.43 Docosanoic acid 13.45 10.95 11.82 12.22 15.09 14.01 15.57 15.31 14.95 13.77 15.12 15.81 14.54 13.79 15.14 14.97 Erythritol/Theitol 17.78 17.67 17.53 17.93 17.64 18.28 17.75 17.60 17.16 17.28 18.09 17.80 17.63 17.38 17.46 19.14 19.18 19.47 19.10 18.92 19.12 19.07 18.71 19.04 19.40 19.30 19.40 19.22 19.18 19.22 Erythronic acid 16.89 17.20 17.34 16.96 17.39 17.33 17.49 17.34 17.06 17.42 17.71 17.18 17.43 17.30 16.88 18.71 18.82 19.52 19.14 18.46 18.91 18.99 18.63 19.15 19.39 19.25 19.42 19.24 19.17 19.15 Ethanol diglycine (EDTA decomposition product) 17.24 17.53 18.01 17.54 18.14 18.59 18.76 18.30 17.87 17.97 18.50 18.19 18.55 17.69 17.92 17.55 18.60 19.13 19.49 19.71 20.02 19.21 19.76 20.11 19.93 20.04 19.67 19.59 19.89 20.04 Ethanolamine 15.53 16.38 16.37 16.31 16.21 16.30 16.52 16.24 16.37 16.45 15.96 16.17 16.40 16.10 16.37 15.72 16.57 17.04 17.10 17.85 17.61 17.43 17.76 17.62 17.62 Flavonoid or short-chain cholesterol ester 15.16 14.92 15.55 15.13 15.80 15.27 15.74 16.30 15.11 14.71 14.45 Fructose or similar ketohexose 18.29 18.30 17.97 17.95 17.76 18.38 18.26 17.97 17.51 18.04 18.36 18.12 18.06 17.77 17.81 19.78 19.62 19.64 19.74 19.33 19.62 19.53 19.41 19.64 19.56 19.59 19.41 19.53 19.50 19.30 Fucosterol 15.14 14.81 14.44 14.05 gamma-Tocopherol 16.64 16.66 15.96 16.67 16.31 17.33 16.64 16.79 16.27 16.22 16.83 16.66 16.61 16.32 16.41 19.51 19.27 19.47 19.32 19.20 19.28 19.36 19.00 19.11 19.50 19.30 19.66 19.45 19.29 19.19 Gluconic acid or similar sugar acid 21.48 21.73 21.25 21.52 21.30 21.75 21.70 21.39 21.00 21.31 21.76 21.42 21.33 21.18 21.43 22.89 22.70 23.04 22.97 22.50 22.79 22.91 22.40 22.92 23.11 23.00 23.17 23.10 23.12 22.97 Gluconic acid or similar sugar acid 2 16.82 17.26 16.61 16.96 16.69 17.32 16.92 16.63 16.24 16.64 16.90 16.93 16.65 16.83 16.82 18.24 17.99 18.24 18.17 17.98 18.07 18.41 17.76 18.03 18.53 18.61 18.61 18.49 18.34 17.33 Glucose and other aldohexoses 15.17 19.49 27.12 27.16 26.83 27.07 27.36 27.31 27.09 26.83 27.03 26.89 27.17 26.96 26.92 27.22 26.81 27.90 27.91 28.03 28.07 27.38 27.82 28.00 27.49 27.90 27.96 27.91 27.04 27.49 27.92 27.84 Glutamic acid 19.00 18.37 17.87 18.19 17.69 18.54 18.42 17.67 17.48 17.57 18.20 18.29 18.65 17.31 18.13 20.13 20.80 21.24 21.07 19.50 20.57 20.98 19.95 20.86 21.44 21.08 21.27 21.05 21.18 21.10 Glutamine 21.18 20.86 19.53 20.74 20.27 19.71 20.48 19.30 20.80 20.05 20.11 20.43 20.68 19.83 20.66 23.20 23.60 23.73 23.79 23.17 23.30 23.63 23.34 23.70 23.95 23.65 23.42 23.46 23.38 23.58 Glyceric acid 19.04 18.58 18.52 18.77 18.66 19.43 18.99 19.02 18.52 18.58 19.30 19.06 19.07 18.80 18.74 19.86 19.75 20.24 19.97 19.39 19.96 19.81 19.56 19.92 20.36 20.22 20.48 20.04 20.35 20.05 Glycerol 20.58 20.02 23.27 22.87 22.60 23.06 22.83 23.32 23.44 23.07 22.96 22.95 23.19 23.12 22.87 23.04 23.18 25.15 25.28 25.40 24.96 24.86 25.21 24.97 24.64 25.03 25.44 25.16 25.86 25.10 25.23 25.25 Glycerol 1-phosphate 16.34 16.48 16.51 14.66 16.52 17.23 17.44 16.67 17.36 16.52 17.26 16.27 16.99 15.49 16.04 20.43 20.45 21.05 20.44 20.77 20.81 20.29 20.47 20.90 21.69 21.29 21.52 20.72 20.61 21.32 Glycine 15.63 20.18 20.64 20.11 20.83 20.35 21.18 20.79 20.42 20.45 20.40 20.82 20.78 21.19 20.43 21.07 20.16 20.78 21.28 21.58 21.18 21.69 22.13 21.80 21.96 22.35 22.16 22.21 22.39 22.29 22.01 Glycolic acid 17.70 17.86 17.86 17.68 17.54 18.38 17.81 17.72 17.19 17.72 18.05 17.65 17.59 17.64 17.70 18.67 18.98 19.23 19.08 18.33 18.93 18.99 18.56 19.11 19.36 19.25 19.62 19.28 19.33 19.26 Glyoxylic acid 17.48 17.18 17.26 17.50 17.15 17.74 17.39 17.05 16.90 17.62 17.07 16.77 16.95 17.31 17.12 18.39 18.71 19.06 18.37 18.54 18.50 18.61 18.49 18.42 18.76 18.47 15.50 18.08 18.14 18.52 Heptadecanoic acid/Octadecanol 17.79 14.71 17.37 12.96 15.77 16.59 16.75 17.75 14.05 17.31 16.62 14.65 17.31 16.86 17.33 17.12 16.81 16.24 15.59 16.70 14.67 16.82 16.65 13.92 16.43 14.25 16.28 17.36 15.34 13.85 16.87 16.61 Heptadecanoic acid/Octadecanol 2 18.53 17.80 19.54 18.70 18.44 18.87 18.81 19.71 19.28 19.51 18.73 17.81 19.29 19.04 19.59 19.00 19.06 20.15 19.95 20.22 19.83 19.26 19.90 19.81 19.46 19.40 19.93 20.02 19.75 19.83 20.22 19.48 Hexanoic acid 13.08 11.65 14.27 13.66 14.91 15.58 13.37 14.47 14.19 14.85 14.14 15.46 Hexuronic acid 14.06 12.88 13.78 13.34 13.61 13.91 13.78 13.43 12.85 13.37 13.83 13.58 13.19 12.63 15.02 15.21 15.86 14.95 14.86 15.44 14.89 14.89 15.48 15.31 15.08 15.38 15.18 15.39 15.33 Histidine 20.74 21.72 22.33 19.52 20.81 20.32 20.62 21.52 20.67 21.40 20.58 20.72 Homoserine 18.24 18.11 18.53 18.05 17.72 18.11 17.87 19.05 18.71 18.63 17.89 17.66 18.46 18.09 18.37 18.23 18.28 17.81 18.10 18.04 17.76 17.59 17.93 17.70 17.62 17.56 17.82 18.38 17.90 17.79 18.10 17.58 Hydroxyprolines 17.02 17.08 16.38 16.99 16.81 17.76 16.46 16.23 16.19 15.91 16.71 16.53 16.51 16.39 16.44 17.15 18.03 18.47 18.50 16.97 17.33 18.11 17.32 18.22 18.50 18.24 18.29 17.91 18.09 Hypotaurine 13.86 14.00 14.41 14.55 16.10 15.78 15.86 15.78 15.82 16.58 16.31 16.28 16.43 Hypoxanthine 15.96 17.58 15.33 16.51 14.93 16.57 16.52 14.15 16.50 16.32 16.56 16.48 16.25 16.68 16.51 16.25 16.63 16.74 16.95 17.11 16.65 16.77 16.69 Isobutyrylglycine 14.73 14.84 15.84 14.96 15.34 14.74 14.99 14.41 Isoleucine 18.75 18.66 17.82 18.67 18.29 17.16 18.67 17.26 17.92 18.23 16.54 18.75 17.98 17.76 18.97 19.82 20.20 20.52 20.38 19.20 19.29 20.35 19.63 20.43 20.75 19.12 19.97 20.47 19.82 20.29 Ketopentoses 13.64 14.07 15.30 14.38 14.52 14.22 14.94 18.86 15.31 16.64 16.88 Lactic acid 17.00 25.51 25.65 25.31 25.59 25.31 25.90 25.53 25.41 25.14 25.36 25.66 25.61 25.39 25.39 25.43 26.50 26.67 26.89 26.79 26.24 26.62 26.61 26.28 26.69 27.00 26.71 27.05 26.95 26.84 26.79 Lauric acid 18.33 18.49 18.57 18.21 18.77 18.39 18.74 18.21 18.48 19.23 18.57 18.37 18.79 20.07 19.90 20.29 20.16 19.64 20.06 20.13 19.67 20.03 20.28 20.22 20.40 20.32 20.23 19.95 Linoleic acid 22.68 22.52 22.31 22.46 22.41 23.03 22.69 22.63 22.22 22.31 22.84 22.68 22.69 22.23 22.80 25.09 24.97 25.53 25.06 24.76 25.20 25.02 24.76 25.13 25.53 25.19 25.49 25.33 24.96 25.08 Lysine 20.14 20.27 20.02 20.28 20.41 19.88 20.49 19.88 20.96 20.33 20.12 20.42 20.86 20.17 20.52 20.74 21.93 22.33 22.39 22.21 22.45 22.46 22.30 22.70 22.90 22.66 22.44 22.38 22.53 22.63 Maleic acid 15.52 14.21 13.68 14.50 14.99 18.95 18.49 18.69 19.01 19.43 19.46 18.74 19.36 19.60 19.42 20.39 19.36 18.95 19.75 20.08 Malic acid 16.91 17.73 16.95 17.38 17.11 17.74 17.60 17.22 16.74 17.22 17.69 17.46 17.24 17.29 17.27 18.44 18.55 18.99 18.84 18.24 18.73 18.92 18.44 18.97 19.28 19.08 19.34 19.07 19.07 18.96 Methionine 15.58 15.09 14.68 15.09 14.42 15.53 15.14 14.56 13.85 13.96 14.95 15.19 15.17 13.97 14.89 17.09 17.56 18.24 17.70 16.17 17.45 17.89 16.43 17.55 18.20 17.04 17.87 17.85 17.88 17.51 Methionine sulfoxide 2 14.71 15.32 15.77 13.66 15.11 Methyl eicosatrienoate 16.79 17.01 17.58 16.43 17.68 17.24 16.61 22.38 22.08 22.59 21.92 21.83 22.31 22.17 21.59 21.85 22.57 22.10 22.93 22.20 21.93 22.26 Methyl linoleate 16.05 17.18 17.56 16.40 18.27 15.52 17.48 17.71 15.46 17.60 17.17 17.36 22.23 21.87 22.52 21.80 21.90 22.14 22.15 21.64 21.79 22.52 21.96 22.75 22.11 21.93 22.11 Methyl oleate 17.60 22.07 21.80 22.48 21.88 21.86 22.22 22.23 21.74 21.73 22.20 21.94 22.60 22.11 21.87 22.20 Methyl palmitate 20.16 19.58 19.75 19.73 19.92 20.94 20.86 20.25 19.70 20.00 20.91 20.51 20.10 19.87 19.60 24.06 23.98 24.38 23.68 23.86 24.03 24.01 23.66 23.69 24.21 23.90 24.64 23.99 23.88 24.04 Methyl stearate 20.87 17.57 20.32 20.40 20.53 21.21 21.75 20.86 20.40 21.16 21.47 20.90 21.00 20.69 20.73 24.30 24.54 24.55 23.89 24.08 24.46 24.19 23.87 23.83 24.51 24.26 25.22 24.18 24.03 24.27 Myoinositol 21.37 21.40 21.22 21.34 21.14 21.66 21.38 21.18 20.93 21.11 21.49 21.32 21.27 21.12 21.15 22.42 22.48 22.79 22.74 22.06 22.57 22.73 22.34 22.71 22.96 22.82 22.98 22.87 22.71 22.68 Myoinositol-2-phosphate 14.44 13.68 17.03 16.71 18.12 17.73 17.44 17.51 17.45 16.82 17.29 18.32 18.57 18.25 18.14 17.82 17.56 Myristic acid or Pentadecanol 19.63 19.28 20.75 20.24 19.96 20.15 20.39 21.09 20.34 20.66 20.16 19.65 20.42 20.29 20.75 20.40 20.27 21.88 21.57 21.66 21.66 21.55 21.59 21.25 21.44 21.52 21.83 21.87 20.93 21.72 21.89 21.67 N-Acetylneuraminic acid 15.42 15.80 15.86 16.25 15.72 16.43 N-Acetyltryptophan 18.68 18.30 18.54 18.89 N-Methylalanine/2-Aminobutanoic acid/N-Ethylglycine 16.90 16.65 14.51 15.97 15.44 16.49 15.93 15.37 15.91 16.60 16.02 16.28 15.72 17.50 17.71 18.53 18.65 17.01 17.76 18.29 16.95 18.08 18.79 18.60 18.67 18.28 18.96 18.17 N-Methylglutamic acid 15.35 14.85 14.76 15.13 15.02 14.91 16.08 15.58 16.09 17.17 16.87 17.06 16.45 16.99 17.21 16.98 17.02 17.64 17.62 17.73 17.57 17.22 17.61 n-Octanol 13.86 12.81 12.79 13.72 14.16 Nonanoic acid 14.97 15.55 15.12 14.66 14.95 15.25 15.27 15.12 14.57 15.38 15.17 14.74 14.80 17.86 17.10 17.55 17.61 17.19 17.73 17.71 17.29 17.70 17.72 17.75 18.03 17.87 17.81 17.71 n-Triacontane 14.50 14.29 14.42 13.56 Oleic acid 10.03 23.62 23.74 23.60 23.69 23.62 24.24 23.94 23.84 23.35 23.62 24.12 23.86 23.93 23.49 23.56 26.08 25.99 26.32 26.20 25.90 26.19 26.22 25.87 26.11 26.30 26.26 26.37 26.27 26.20 26.12 O-Methylphosphate 15.33 17.81 18.18 17.77 17.70 18.33 16.22 18.25 17.84 16.96 16.14 17.04 17.74 17.88 17.30 17.35 14.24 19.59 18.23 18.79 18.56 18.55 19.01 18.46 18.34 18.88 18.65 19.09 18.94 18.47 18.60 18.72 O-Phosphocolamine 14.54 15.06 15.05 15.78 16.57 17.03 17.17 16.72 16.71 17.06 17.00 17.38 16.68 17.06 15.20 14.75 15.60 16.90 17.29 16.68 17.63 17.71 17.92 18.65 17.68 18.70 17.83 Ornithine 18.37 18.67 17.85 18.79 18.32 17.98 18.42 17.54 17.13 18.02 17.92 17.87 18.23 17.87 18.31 16.91 18.01 19.09 18.68 17.91 18.41 19.06 18.24 18.42 19.00 18.37 19.17 19.02 18.93 18.16 Oxalic acid 19.90 20.49 20.98 21.34 22.08 21.86 21.94 21.54 22.16 22.93 22.59 21.66 22.96 23.19 19.71 20.99 17.63 21.01 21.82 20.27 23.12 22.92 20.77 23.36 23.27 Palmitic acid 23.37 23.23 24.80 24.56 24.33 24.45 24.41 25.16 24.76 24.75 24.27 24.30 24.84 24.58 24.88 24.45 24.42 26.11 26.07 26.34 26.16 25.84 26.22 26.20 25.88 26.03 26.26 26.28 26.37 26.31 26.15 26.05 Palmitoleic acid 20.49 20.73 20.50 20.56 20.44 21.18 20.78 20.65 20.24 20.50 20.94 20.82 20.67 20.38 20.42 23.14 23.08 23.47 23.36 22.91 23.25 23.42 22.82 23.13 23.52 23.33 23.61 23.41 23.31 23.23 Pantothenic acid 13.58 13.31 12.77 14.83 14.69 p-Cresol 14.93 15.08 14.84 15.07 14.75 15.39 15.06 15.09 14.62 14.79 15.34 15.22 14.98 15.21 15.15 16.50 16.66 16.74 16.70 16.10 16.50 16.61 16.26 16.53 16.56 16.56 16.64 16.65 16.57 16.55 Pentadecanoic acid/Hexadecanol 14.17 12.46 14.65 16.85 18.08 17.03 16.92 13.25 Pentitols 17.86 14.47 17.75 17.92 18.06 18.38 18.01 18.07 18.12 17.83 18.09 18.03 17.86 17.79 17.49 19.36 19.59 19.69 19.69 19.41 20.02 19.63 19.60 19.91 20.01 20.00 20.18 19.98 19.62 20.19 Pentonic acids 14.30 14.46 13.01 13.93 13.89 13.43 13.66 13.79 14.07 13.60 13.82 14.37 13.34 13.99 Phenol 15.01 15.09 15.08 15.03 16.10 16.26 16.21 16.12 16.18 16.24 16.26 16.41 16.24 16.45 16.45 16.24 16.17 Phenylalanine 18.29 18.11 17.56 17.93 17.45 18.13 17.90 17.54 16.76 16.75 17.45 17.49 17.82 16.63 17.68 20.55 20.97 21.55 21.19 19.94 20.97 21.10 20.16 21.03 21.51 20.97 21.51 21.32 21.37 20.98 Phosphoric acid 22.50 23.45 25.16 25.17 25.17 25.12 24.67 25.45 24.97 25.21 24.79 24.75 25.20 24.92 24.74 25.19 24.67 25.81 25.91 26.53 26.44 25.67 25.39 26.41 26.09 25.55 26.79 26.62 26.07 26.64 25.85 25.88 Phylloquinone 13.16 13.54 13.10 13.43 13.18 13.58 13.42 13.74 13.88 14.13 13.81 13.39 13.72 Phytane 16.59 16.53 17.21 16.70 16.80 16.29 16.36 Proline 20.04 20.01 18.35 19.67 19.27 19.67 17.64 19.18 19.84 19.51 19.98 20.93 21.23 21.06 19.30 20.35 21.09 19.59 21.34 21.45 20.20 20.79 20.79 20.67 20.83 Prunetin or similar isoflavone 13.13 14.28 13.17 12.76 15.05 16.25 14.09 13.21 15.02 14.61 14.22 15.14 13.83 15.46 16.40 15.59 14.70 15.31 15.75 14.93 15.23 15.05 15.88 15.29 16.62 15.21 15.36 15.03 Pseudouridine 15.62 14.65 15.56 15.63 15.60 16.02 15.92 15.61 15.59 15.49 15.71 15.19 16.02 15.04 16.01 18.22 18.08 18.70 18.48 18.13 18.42 18.48 17.94 18.60 18.89 18.66 19.08 18.74 18.75 18.77 Purine riboside 16.33 15.83 16.27 16.03 14.45 14.58 16.48 16.41 16.76 17.42 16.22 16.26 15.98 Pyridine-2,6-dicarboxylic acid 16.27 11.12 15.75 16.07 16.11 15.70 Pyrophosphate 10.26 13.50 11.18 13.87 13.76 14.20 16.16 16.62 16.51 17.75 16.72 16.48 16.59 16.80 17.02 16.96 16.79 16.84 14.26 16.39 Pyruvic acid 16.33 16.20 19.59 19.85 19.69 19.78 19.44 19.94 19.75 19.51 19.46 19.38 19.76 19.57 19.50 19.49 19.71 21.18 21.42 21.80 21.22 21.03 21.37 21.39 20.96 21.50 21.57 21.41 21.12 21.70 21.55 21.61 Serine 18.99 18.54 17.80 18.61 17.74 17.68 19.06 17.02 18.37 17.58 16.59 19.17 19.16 17.20 18.86 19.90 20.30 20.96 20.44 19.06 20.38 20.38 19.45 20.33 20.74 20.02 20.58 20.88 20.80 20.30 Serotonin 14.58 14.47 14.31 18.49 19.29 17.22 16.93 17.35 17.15 16.36 17.50 17.83 17.54 17.28 17.53 17.03 Stearic acid 24.40 24.24 25.27 24.47 24.33 24.72 24.53 25.47 25.09 25.16 24.61 24.08 24.93 24.74 25.17 24.80 24.57 25.49 25.41 25.66 25.29 25.07 25.45 25.31 25.13 25.18 25.42 25.66 25.48 25.54 25.56 25.31 Succinic acid 17.75 17.61 17.86 17.93 16.97 18.83 18.44 17.87 17.29 17.54 18.31 17.57 17.94 17.68 17.54 18.62 18.96 19.21 18.94 18.31 19.10 18.81 18.33 19.33 19.39 19.21 19.77 19.29 19.38 19.20 Sucrose and similar disaccharides 12.78 13.76 13.84 13.80 14.88 16.60 14.17 16.51 12.87 13.20 13.89 17.05 16.31 12.38 16.03 15.90 14.93 15.68 15.19 16.60 16.88 14.44 16.79 14.74 16.86 15.08 15.05 15.79 15.19 15.12 Tetradecanedioic acid 12.47 16.27 14.09 15.22 13.20 13.91 15.30 15.38 14.69 16.48 18.12 15.22 17.98 15.52 18.52 19.06 18.55 18.42 18.61 18.87 Tetrasaccharide 15.33 17.96 17.59 17.54 16.79 16.08 Threonic acid 19.94 20.14 19.93 20.09 19.91 20.46 20.18 19.94 19.30 19.90 20.26 19.97 20.01 19.66 19.62 21.18 21.37 21.53 21.51 20.98 21.28 21.45 21.13 21.54 21.71 21.52 21.78 21.57 21.48 21.60 Threonine 20.20 19.70 19.43 19.49 19.25 19.62 20.02 18.66 19.94 19.03 19.28 20.34 20.43 18.90 20.35 21.20 21.44 21.93 21.55 20.62 21.66 21.58 20.82 21.35 21.92 21.58 22.09 21.89 22.02 21.47 Threose/erythrose 14.34 13.35 12.82 12.76 Thymol 15.72 15.34 14.91 15.18 16.01 16.02 15.92 Trisaccharide 13.68 15.48 16.09 16.79 16.35 17.14 16.89 16.77 15.65 16.36 17.16 16.85 16.87 16.64 15.46 15.83 17.48 17.61 17.43 18.35 18.37 17.98 18.64 18.75 18.99 19.34 18.92 19.07 18.76 Tryptamine/Norepinephrine 11.98 11.89 12.18 13.19 11.92 12.07 12.52 13.06 11.88 12.48 15.23 15.89 14.60 15.66 15.82 15.87 15.72 15.40 16.74 Tyrosine 19.25 19.12 18.61 19.00 18.96 19.00 19.14 18.53 19.63 18.94 19.18 19.16 19.52 18.62 19.14 21.83 21.98 22.12 22.12 21.76 21.86 21.89 21.70 22.15 22.39 22.08 22.10 21.98 22.08 22.06 Urea 17.33 26.21 26.08 26.03 26.03 25.99 25.98 25.98 25.89 25.92 25.89 25.79 25.86 25.89 25.80 25.77 26.19 25.51 26.25 26.25 26.70 25.65 25.72 25.76 25.98 26.47 26.39 26.10 25.41 26.20 26.38 Uric acid 22.80 22.03 21.86 22.41 22.43 22.76 22.63 22.02 22.70 22.33 22.90 22.36 22.88 22.22 22.55 25.20 25.17 25.71 25.31 24.98 25.24 25.36 24.84 25.03 25.25 25.31 25.24 25.63 25.35 25.23 Uridine 12.57 12.62 12.70 13.69 13.22 14.56 14.67 14.42 15.17 15.48 14.67 14.97 16.01 14.74 16.03 16.06 16.26 15.98 Valine 18.35 18.51 19.58 18.59 19.16 20.43 19.39 19.42 19.16 19.13 20.02 18.52 19.80 18.32 18.04 20.57 21.31 21.34 20.10 20.69 21.62 20.10 20.66 21.34 20.54 20.50 20.94 20.64 20.85 21.13 Xanthine 15.36 14.22 14.65 14.65 15.48 15.51 15.59 15.20 15.36 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID Reverse SimPeak CAS 1,4:3,6-Dianhydroglucitol 12.9962 82.3 153 652-67-5 1,5-Anhydroglucitol 16.8898 94 243 154-58-5 2-Aminoadipic acid 15.3845 86.8 205 542-32-5 2-Aminopimelic acid 16.0961 68.2 225 627-76-9 2-Hydroxybutyric acid 7.7734 97.7 46 565-70-8 2-Hydroxyglutaric acid 13.775 86.5 172 13095-48-2 2-Hydroxyisobutyric acid 6.3869 58.9 10 594-61-6 2-Hydroxypyridine 6.5302 99.2 13 142-08-5 2-Hydroxyvaleric acid 8.3044 87 60 617-31-2 2-Ketobutyric acid 7.4405 80.2 34 600-18-0 2-Ketoleucine/ketoisoleucine 9.0152 92.9 78 816-66-0 2-Ketovaline 7.5443 87.5 39 759-05-7 3-(4-Hydroxyphenyl)propionic acid 15.9889 80 222 501-97-3 3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acid (CMPF) 18.2182 93.6 274 86879-39-2 3-Hydroxydecanoic acid 14.7078 67 190 14292-26-3 3-Indolelactic acid/tryptophan 20.0724 79.4 310 1821-52-9 3-Phosphoglyceric acid 16.3834 84.5 232 820-11-1 4-Hydroxyphenylacetic acid 14.6029 77.9 188 156-38-7 4-Hydroxypyridine 8.0215 90.5 52 626-64-2 5-alpha-Coprostanol or similar oxysterol 27.7354 58 388 80-97-7 5-Hydroxylysine 18.5005 84.6 281 1190-94-9 6-Deoxyhexose 15.4842 87 208 10030-85-0 Acetoacetate 7.6446 82 41 541-50-4 Acetylsalicylic acid/Salicylic acid 13.0263 86.9 154 50-78-2 Aconitic acid 15.7895 73.7 216 585-84-2 Alanine 7.4533 98.3 35 56-41-7 Aldopentoses 14.676 83.7 189 147-81-9 Alizarin 23.3966 88.7 355 72-48-0 alpha Ketoglutaric acid 13.7987 77.6 173 328-50-7 alpha-Monopalmitin 23.527 100 357 542-44-9 alpha-Monostearin 24.9797 100 371 123-94-4 alpha-Tocopherol 27.5014 93.4 385 10191-41-0 Aminomalonic acid 12.4803 84.2 140 1068-84-4 Arachidic acid/ 1-Heneicosanol 22.4214 93.3 343 506-30-9 Arachidonic acid (also Eicosapentaenoic acid) 21.8204 91.9 336 506-32-1 Asparagine 14.9042 87.4 196 70-47-3 Aspartic acid 13.1054 81.1 156 56-84-8 Aspartic acid 2 13.2407 71.2 160 56-84-8 Barbituric acid 13.6885 71.2 170 67-52-7 beta-Alanine/3-Aminoisobutanoic acid 11.9547 72 130 107-95-9 beta-Hydroxybutyric acid 8.2579 99.3 58 150-83-4 beta-Monopalmitin 23.2603 98.4 353 23470-00-0 beta-Monostearin 24.7102 97 368 31566-31-1 beta-Sitosterol 28.978 91.4 401 19044-06-5 Campesterol 28.3397 90.6 395 474-62-4 Cholesterol 27.6628 97.1 387 57-88-5 Cholic acid or similar bile acid 28.5849 74.7 399 81-25-4 Citric acid/isocitric acid 16.5241 99.1 234 5949-29-1 Creatinine 13.5609 94.1 168 60-27-5 Cystine 20.8925 86.7 320 56-89-3 Decanoic acid 12.3815 89.4 136 334-48-5 Dehydroascorbic acid 17.4013 64.2 252 490-83-5 delta-Tocopherol 25.8618 71.1 376 119-13-1 Disaccharide 24.5781 89.9 367 6138-23-4 Docosahexaenoic acid 23.3512 95.6 354 6217-54-5 Docosanoic acid 23.9634 81.1 361 112-85-6 Erythritol/Theitol 12.9065 97.1 151 149-32-6 Erythronic acid 13.3474 96.3 162 13752-84-6 Ethanol diglycine (EDTA decomposition product) 16.6157 81 236 93-62-9 Ethanolamine 9.7678 90.9 92 141-43-5 Flavonoid or short-chain cholesterol ester 26.0609 79.6 377 480-18-2 Fructose or similar ketohexose 17.045 93.3 247 87-81-0 Fucosterol 29.0951 74.2 402 17605-67-3 gamma-Tocopherol 26.5325 88.9 381 54-28-4 Gluconic acid or similar sugar acid 17.9467 73.4 268 5027-63-4 Gluconic acid or similar sugar acid 2 18.3539 92.1 278 526-95-4 Glucose and other aldohexoses 17.4236 98.7 250 50-99-7 Glutamic acid 14.3187 98.3 182 56-86-0 Glutamine 16.0788 98.7 224 56-85-9 Glyceric acid 10.6135 93.5 109 473-81-4 Glycerol 9.8357 94.9 93 56-81-5 Glycerol 1-phosphate 15.8924 95.5 219 34363-28-5 Glycine 10.3287 99.1 103 56-40-6 Glycolic acid 7.0845 96.2 28 79-14-1 Glyoxylic acid 5.9555 97.1 4 563-96-2 Heptadecanoic acid/Octadecanol 19.9409 91.6 308 112-92-5 Heptadecanoic acid/Octadecanol 2 19.8343 95.2 306 506-12-7 Hexanoic acid 7.0613 75.5 27 142-62-1 Hexuronic acid 17.8818 79.8 266 14982-50-4 Histidine 17.6328 91 259 5934-29-2 Homoserine 14.8743 73.1 195 672-15-1 Hydroxyprolines 12.5616 88.6 142 51-35-4 Hypotaurine 14.1207 82.6 178 300-84-5 Hypoxanthine 16.4858 86.9 233 68-94-0 Isobutyrylglycine 10.0071 63.9 96 58695-42-4 Isoleucine 10.138 92.7 99 443-79-8 Ketopentoses 14.9216 81.5 197 488-84-6 Lactic acid 6.8631 99.4 23 79-33-4 Lauric acid 14.7606 92 191 143-07-7 Linoleic acid 20.4541 94.4 316 60-33-3 Lysine 17.6335 98.9 260 56-87-1 Maleic acid 10.5144 65.2 107 110-16-7 Malic acid 12.6964 91.2 146 617-48-1 Methionine 13.1281 86.2 157 63-68-3 Methionine sulfoxide 2 16.9928 77.2 246 3226-65-1 Methyl eicosatrienoate 20.9263 68.5 322 21061-10-9 Methyl linoleate 19.4202 79.1 299 112-63-0 Methyl oleate 19.4736 96.1 300 112-62-9 Methyl palmitate 17.7614 99.3 264 112-39-0 Methyl stearate 19.7077 98.9 304 112-61-8 Myoinositol 19.2448 97 295 87-89-8 Myoinositol-2-phosphate 22.0932 77.9 341 103529-92-6 Myristic acid or Pentadecanol 16.9288 94.2 244 629-76-5 N-Acetylneuraminic acid 23.7548 69.8 359 131-48-6 N-Acetyltryptophan 21.7077 88.2 334 87-32-1 N-Methylalanine/2-Aminobutanoic acid/N-Ethylglycine 8.4288 96.2 64 100-61-8 N-Methylglutamic acid 13.7553 58.1 171 6753-62-4 n-Octanol 7.7228 60.6 44 111-87-5 Nonanoic acid 11.1047 87.8 116 112-05-0 n-Triacontane 26.2435 65.5 378 638-68-6 Oleic acid 20.5091 98.6 317 112-80-1 O-Methylphosphate 8.5004 84.9 65 812-00-0 O-Phosphocolamine 16.1545 87 227 1071-23-4 Ornithine 15.8571 96.1 218 70-26-8 Oxalic acid 7.8595 96.9 48 144-62-7 Palmitic acid 18.9137 100 290 57-10-3 Palmitoleic acid 18.7132 99.2 287 373-49-9 Pantothenic acid 18.3281 67.4 277 137-08-6 p-Cresol 8.2094 91.6 56 95-48-7 Pentadecanoic acid/Hexadecanol 18.0775 89.2 270 36653-82-4 Pentitols 15.4077 92.3 206 488-82-4 Pentonic acids 16.0142 73.6 223 4172-43-4 Phenol 6.798 94.2 19 108-95-2 Phenylalanine 14.4425 96.9 184 63-91-2 Phosphoric acid 9.8839 98.8 94 7664-38-2 Phylloquinone 29.3952 76.9 405 84-80-0 Phytane 16.8321 69.7 242 638-36-8 Proline 10.229 98.9 101 147-85-3 Prunetin or similar isoflavone 25.6509 87.2 374 552-59-0 Pseudouridine 21.4086 85.7 327 1445-07-4 Purine riboside 22.017 60.8 340 550-33-4 Pyridine-2,6-dicarboxylic acid 15.6635 54.2 213 499-83-2 Pyrophosphate 14.8065 88.4 193 9/3/2466 Pyruvic acid 6.7449 97.9 17 127-17-3 Serine 11.0268 96.6 114 56-45-1 Serotonin 22.5482 84.5 345 50-67-9 Stearic acid 20.731 99 319 57-11-4 Succinic acid 10.4452 94.2 105 110-15-6 Sucrose and similar disaccharides 23.8181 86.3 360 57-50-1 Tetradecanedioic acid 20.0789 76.6 311 821-38-5 Tetrasaccharide 29.1013 71.7 403 470-55-3 Threonic acid 13.5504 97.5 167 12/4/3909 Threonine 11.3638 99.6 120 72-19-5 Threose/erythrose 12.2953 71.5 133 95-43-2 Thymol 10.5465 72 108 89-83-8 Trisaccharide 30.4871 87.8 408 1109-28-0 Tryptamine/Norepinephrine 20.2285 71.7 312 61-54-1 Tyrosine 17.8165 99.3 265 60-18-4 Urea 9.4858 99.4 87 57-13-6 Uric acid 19.3471 99.9 297 69-93-2 Uridine 22.4827 81.9 344 58-96-8 Valine 7.3088 99.4 31 72-18-4 Xanthine 18.5905 79 284 69-89-6 METABOLITES_END #END