#METABOLOMICS WORKBENCH lafrano_20231215_074012 DATATRACK_ID:4524 STUDY_ID:ST003031 ANALYSIS_ID:AN004968 PROJECT_ID:PR001884 VERSION 1 CREATED_ON January 2, 2024, 2:58 pm #PROJECT PR:PROJECT_TITLE Early time-restricted eating improves markers of cardiometabolic health but has PR:PROJECT_TITLE no impact on nutrient absorption in healthy adults PR:PROJECT_TYPE Randomized Controlled Trial PR:PROJECT_SUMMARY Early time-restricted eating (eTRE) improves aspects of cardiometabolic health. PR:PROJECT_SUMMARY Although the circadian system appears to regulate nutrient absorption, little is PR:PROJECT_SUMMARY known about the effects of eTRE on intestinal absorption. In this randomized PR:PROJECT_SUMMARY crossover trial, 16 healthy adults follow a controlled, weight-maintenance diet PR:PROJECT_SUMMARY for 9 days consuming all calories between 0800 and 1400 (eTRE schedule) or 0800 PR:PROJECT_SUMMARY and 2000 (control schedule). We measure the energy content of the diet, stool, PR:PROJECT_SUMMARY and urine with bomb calorimetry and calculate intestinal energy absorption. The PR:PROJECT_SUMMARY eTRE schedule is more effective than the control eating schedule for improving PR:PROJECT_SUMMARY markers of cardiometabolic health, including 24-h mean glucose concentrations PR:PROJECT_SUMMARY and glycemic variability, assessed as the mean amplitude of glycemic excursions. PR:PROJECT_SUMMARY However, eTRE has no effect on intestinal energy and macronutrient absorption, PR:PROJECT_SUMMARY gastrointestinal transit time, colonic hydrogen gas production, or stool PR:PROJECT_SUMMARY microbial composition, suggesting eTRE does not impact gastrointestinal PR:PROJECT_SUMMARY function. PR:INSTITUTE Pennington Biomedical Research Center PR:DEPARTMENT Clinical Sciences PR:LAST_NAME Berryman PR:FIRST_NAME Claire PR:ADDRESS 6400 Perkins Road, Baton Rouge, LA 70808 PR:EMAIL claire.berryman@pbrc.edu PR:PHONE (225) 763-3010 #STUDY ST:STUDY_TITLE Early time-restricted eating improves markers of cardiometabolic health but has ST:STUDY_TITLE no impact on nutrient absorption in healthy adults ST:STUDY_TYPE Randomized Controlled Trial ST:STUDY_SUMMARY Metabolomic analysis performed on 88 human plasma samples collected from 16 ST:STUDY_SUMMARY participants that received 2 treatments with 3 time points each. Samples were ST:STUDY_SUMMARY analyzed by UPLC-MS using a Waters Acquity UPLC and detected on a 4000 QTrap by ST:STUDY_SUMMARY multiple reaction monitoring (MRM) with negative mode electrospray ionization. ST:INSTITUTE California Polytechnic State University, San Luis Obispo ST:LAST_NAME La Frano ST:FIRST_NAME Michael ST:ADDRESS Cal Poly State University 1 Grand Avenue San Luis Obispo, CA 93407 ST:EMAIL mlafrano@calpoly.edu ST:PHONE (805) 756-6233 ST:NUM_GROUPS 2 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS DIG005 DIG005 DP2.Fasting plasma Treatment Group:DP2 | Timepoint:Fasting RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 30.mzML SUBJECT_SAMPLE_FACTORS DIG006 DIG006 DP1.Hour 2 plasma Treatment Group:DP1 | Timepoint:Hour 2 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 4.mzML SUBJECT_SAMPLE_FACTORS DIG006 DIG006 DP1.Fasting plasma Treatment Group:DP1 | Timepoint:Fasting RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 22.mzML SUBJECT_SAMPLE_FACTORS DIG006 DIG006 DP2.Fasting plasma Treatment Group:DP2 | Timepoint:Fasting RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 36.mzML SUBJECT_SAMPLE_FACTORS DIG006 DIG006 DP2.Hour 4 plasma Treatment Group:DP2 | Timepoint:Hour 4 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 39.mzML SUBJECT_SAMPLE_FACTORS DIG006 DIG006 DP2.Hour 2 plasma Treatment Group:DP2 | Timepoint:Hour 2 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 58.mzML SUBJECT_SAMPLE_FACTORS DIG006 DIG006 DP1.Hour 4 plasma Treatment Group:DP1 | Timepoint:Hour 4 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 67.mzML SUBJECT_SAMPLE_FACTORS DIG007 DIG007 DP2.Hour 2 plasma Treatment Group:DP2 | Timepoint:Hour 2 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 9.mzML SUBJECT_SAMPLE_FACTORS DIG007 DIG007 DP2.Fasting plasma Treatment Group:DP2 | Timepoint:Fasting RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 20.mzML SUBJECT_SAMPLE_FACTORS DIG007 DIG007 DP1.Hour 4 plasma Treatment Group:DP1 | Timepoint:Hour 4 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 31.mzML SUBJECT_SAMPLE_FACTORS DIG007 DIG007 DP2.Hour 4 plasma Treatment Group:DP2 | Timepoint:Hour 4 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 68.mzML SUBJECT_SAMPLE_FACTORS DIG007 DIG007 DP1.Fasting plasma Treatment Group:DP1 | Timepoint:Fasting RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 72.mzML SUBJECT_SAMPLE_FACTORS DIG007 DIG007 DP1.Hour 2 plasma Treatment Group:DP1 | Timepoint:Hour 2 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 88.mzML SUBJECT_SAMPLE_FACTORS DIG008 DIG008 DP2.Hour 4 plasma Treatment Group:DP2 | Timepoint:Hour 4 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 11.mzML SUBJECT_SAMPLE_FACTORS DIG008 DIG008 DP2.Hour 2 plasma Treatment Group:DP2 | Timepoint:Hour 2 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 29.mzML SUBJECT_SAMPLE_FACTORS DIG008 DIG008 DP1.Fasting plasma Treatment Group:DP1 | Timepoint:Fasting RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 37.mzML SUBJECT_SAMPLE_FACTORS DIG008 DIG008 DP1.Hour 4 plasma Treatment Group:DP1 | Timepoint:Hour 4 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 40.mzML SUBJECT_SAMPLE_FACTORS DIG008 DIG008 DP1.Hour 2 plasma Treatment Group:DP1 | Timepoint:Hour 2 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 46.mzML SUBJECT_SAMPLE_FACTORS DIG008 DIG008 DP2.Fasting plasma Treatment Group:DP2 | Timepoint:Fasting RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 70.mzML SUBJECT_SAMPLE_FACTORS DIG009 DIG009 DP2.Hour 2 plasma Treatment Group:DP2 | Timepoint:Hour 2 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 27.mzML SUBJECT_SAMPLE_FACTORS DIG009 DIG009 DP2.Fasting plasma Treatment Group:DP2 | Timepoint:Fasting RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 42.mzML SUBJECT_SAMPLE_FACTORS DIG009 DIG009 DP1.Hour 2 plasma Treatment Group:DP1 | Timepoint:Hour 2 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 76.mzML SUBJECT_SAMPLE_FACTORS DIG009 DIG009 DP2.Hour 4 plasma Treatment Group:DP2 | Timepoint:Hour 4 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 79.mzML SUBJECT_SAMPLE_FACTORS DIG009 DIG009 DP1.Hour 4 plasma Treatment Group:DP1 | Timepoint:Hour 4 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 83.mzML SUBJECT_SAMPLE_FACTORS DIG009 DIG009 DP1.Fasting plasma Treatment Group:DP1 | Timepoint:Fasting RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 86.mzML SUBJECT_SAMPLE_FACTORS DIG010 DIG010 DP2.Hour 4 plasma Treatment Group:DP2 | Timepoint:Hour 4 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 3.mzML SUBJECT_SAMPLE_FACTORS DIG010 DIG010 DP2.Hour 2 plasma Treatment Group:DP2 | Timepoint:Hour 2 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 10.mzML SUBJECT_SAMPLE_FACTORS DIG010 DIG010 DP1.Fasting plasma Treatment Group:DP1 | Timepoint:Fasting RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 41.mzML SUBJECT_SAMPLE_FACTORS DIG010 DIG010 DP2.Fasting plasma Treatment Group:DP2 | Timepoint:Fasting RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 47.mzML SUBJECT_SAMPLE_FACTORS DIG010 DIG010 DP1.Hour 4 plasma Treatment Group:DP1 | Timepoint:Hour 4 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 50.mzML SUBJECT_SAMPLE_FACTORS DIG010 DIG010 DP1.Hour 2 plasma Treatment Group:DP1 | Timepoint:Hour 2 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 87.mzML SUBJECT_SAMPLE_FACTORS DIG011 DIG011 DP2.Hour 2 plasma Treatment Group:DP2 | Timepoint:Hour 2 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 59.mzML SUBJECT_SAMPLE_FACTORS DIG011 DIG011 DP1.Fasting plasma Treatment Group:DP1 | Timepoint:Fasting RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 61.mzML SUBJECT_SAMPLE_FACTORS DIG011 DIG011 DP1.Hour 2 plasma Treatment Group:DP1 | Timepoint:Hour 2 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 66.mzML SUBJECT_SAMPLE_FACTORS DIG011 DIG011 DP2.Fasting plasma Treatment Group:DP2 | Timepoint:Fasting RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 77.mzML SUBJECT_SAMPLE_FACTORS DIG011 DIG011 DP1.Hour 4 plasma Treatment Group:DP1 | Timepoint:Hour 4 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 81.mzML SUBJECT_SAMPLE_FACTORS DIG011 DIG011 DP2.Hour 4 plasma Treatment Group:DP2 | Timepoint:Hour 4 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 84.mzML SUBJECT_SAMPLE_FACTORS DIG012 DIG012 DP1.Hour 2 plasma Treatment Group:DP1 | Timepoint:Hour 2 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 12.mzML SUBJECT_SAMPLE_FACTORS DIG012 DIG012 DP1.Fasting plasma Treatment Group:DP1 | Timepoint:Fasting RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 17 RERUN.mzML SUBJECT_SAMPLE_FACTORS DIG012 DIG012 DP2.Fasting plasma Treatment Group:DP2 | Timepoint:Fasting RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 24.mzML SUBJECT_SAMPLE_FACTORS DIG012 DIG012 DP2.Hour 4 plasma Treatment Group:DP2 | Timepoint:Hour 4 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 33.mzML SUBJECT_SAMPLE_FACTORS DIG012 DIG012 DP1.Hour 4 plasma Treatment Group:DP1 | Timepoint:Hour 4 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 51 RERUN.mzML SUBJECT_SAMPLE_FACTORS DIG012 DIG012 DP2.Hour 2 plasma Treatment Group:DP2 | Timepoint:Hour 2 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 63.mzML SUBJECT_SAMPLE_FACTORS DIG013 DIG013 DP2.Hour 4 plasma Treatment Group:DP2 | Timepoint:Hour 4 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 8.mzML SUBJECT_SAMPLE_FACTORS DIG013 DIG013 DP1.Fasting plasma Treatment Group:DP1 | Timepoint:Fasting RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 32.mzML SUBJECT_SAMPLE_FACTORS DIG013 DIG013 DP2.Fasting plasma Treatment Group:DP2 | Timepoint:Fasting RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 45.mzML SUBJECT_SAMPLE_FACTORS DIG013 DIG013 DP1.Hour 2 plasma Treatment Group:DP1 | Timepoint:Hour 2 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 54.mzML SUBJECT_SAMPLE_FACTORS DIG013 DIG013 DP2.Hour 2 plasma Treatment Group:DP2 | Timepoint:Hour 2 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 56.mzML SUBJECT_SAMPLE_FACTORS DIG013 DIG013 DP1.Hour 4 plasma Treatment Group:DP1 | Timepoint:Hour 4 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 73.mzML SUBJECT_SAMPLE_FACTORS DIG014 DIG014 DP1.Hour 4 plasma Treatment Group:DP1 | Timepoint:Hour 4 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 18 RERUN.mzML SUBJECT_SAMPLE_FACTORS DIG014 DIG014 DP1.Fasting plasma Treatment Group:DP1 | Timepoint:Fasting RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 43.mzML SUBJECT_SAMPLE_FACTORS DIG014 DIG014 DP2.Hour 2 plasma Treatment Group:DP2 | Timepoint:Hour 2 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 52.mzML SUBJECT_SAMPLE_FACTORS DIG014 DIG014 DP1.Hour 2 plasma Treatment Group:DP1 | Timepoint:Hour 2 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 60.mzML SUBJECT_SAMPLE_FACTORS DIG014 DIG014 DP2.Hour 4 plasma Treatment Group:DP2 | Timepoint:Hour 4 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 62.mzML SUBJECT_SAMPLE_FACTORS DIG014 DIG014 DP2.Fasting plasma Treatment Group:DP2 | Timepoint:Fasting RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 65.mzML SUBJECT_SAMPLE_FACTORS DIG015 DIG015 DP2.Fasting plasma Treatment Group:DP2 | Timepoint:Fasting RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 19.mzML SUBJECT_SAMPLE_FACTORS DIG015 DIG015 DP2.Hour 4 plasma Treatment Group:DP2 | Timepoint:Hour 4 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 49.mzML SUBJECT_SAMPLE_FACTORS DIG015 DIG015 DP2.Hour 2 plasma Treatment Group:DP2 | Timepoint:Hour 2 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 75.mzML SUBJECT_SAMPLE_FACTORS DIG016 DIG016 DP1.Hour 2 plasma Treatment Group:DP1 | Timepoint:Hour 2 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 34 RERUN.mzML SUBJECT_SAMPLE_FACTORS DIG016 DIG016 DP1.Fasting plasma Treatment Group:DP1 | Timepoint:Fasting RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 55.mzML SUBJECT_SAMPLE_FACTORS DIG016 DIG016 DP1.Hour 4 plasma Treatment Group:DP1 | Timepoint:Hour 4 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 69 RERUN.mzML SUBJECT_SAMPLE_FACTORS DIG016 DIG016 DP2.Hour 4 plasma Treatment Group:DP2 | Timepoint:Hour 4 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 78.mzML SUBJECT_SAMPLE_FACTORS DIG016 DIG016 DP2.Fasting plasma Treatment Group:DP2 | Timepoint:Fasting RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 82 RERUN.mzML SUBJECT_SAMPLE_FACTORS DIG016 DIG016 DP2.Hour 2 plasma Treatment Group:DP2 | Timepoint:Hour 2 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 85.mzML SUBJECT_SAMPLE_FACTORS DIG017 DIG017 DP1.Hour 4 plasma Treatment Group:DP1 | Timepoint:Hour 4 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 13.mzML SUBJECT_SAMPLE_FACTORS DIG017 DIG017 DP2.Fasting plasma Treatment Group:DP2 | Timepoint:Fasting RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 16.mzML SUBJECT_SAMPLE_FACTORS DIG017 DIG017 DP2.Hour 2 plasma Treatment Group:DP2 | Timepoint:Hour 2 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 26.mzML SUBJECT_SAMPLE_FACTORS DIG017 DIG017 DP2.Hour 4 plasma Treatment Group:DP2 | Timepoint:Hour 4 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 28.mzML SUBJECT_SAMPLE_FACTORS DIG017 DIG017 DP1.Hour 2 plasma Treatment Group:DP1 | Timepoint:Hour 2 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 71.mzML SUBJECT_SAMPLE_FACTORS DIG017 DIG017 DP1.Fasting plasma Treatment Group:DP1 | Timepoint:Fasting RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 80.mzML SUBJECT_SAMPLE_FACTORS DIG018 DIG018 DP1.Hour 4 plasma Treatment Group:DP1 | Timepoint:Hour 4 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 6.mzML SUBJECT_SAMPLE_FACTORS DIG018 DIG018 DP1.Hour 2 plasma Treatment Group:DP1 | Timepoint:Hour 2 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 15.mzML SUBJECT_SAMPLE_FACTORS DIG018 DIG018 DP2.Hour 2 plasma Treatment Group:DP2 | Timepoint:Hour 2 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 21.mzML SUBJECT_SAMPLE_FACTORS DIG018 DIG018 DP2.Fasting plasma Treatment Group:DP2 | Timepoint:Fasting RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 23 RERUN.mzML SUBJECT_SAMPLE_FACTORS DIG018 DIG018 DP2.Hour 4 plasma Treatment Group:DP2 | Timepoint:Hour 4 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 44.mzML SUBJECT_SAMPLE_FACTORS DIG018 DIG018 DP1.Fasting plasma Treatment Group:DP1 | Timepoint:Fasting RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 64.mzML SUBJECT_SAMPLE_FACTORS DIG019 DIG019 DP2.Hour 4 plasma Treatment Group:DP2 | Timepoint:Hour 4 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 1.mzML SUBJECT_SAMPLE_FACTORS DIG019 DIG019 DP2.Fasting plasma Treatment Group:DP2 | Timepoint:Fasting RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 14.mzML SUBJECT_SAMPLE_FACTORS DIG019 DIG019 DP1.Hour 2 plasma Treatment Group:DP1 | Timepoint:Hour 2 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 25.mzML SUBJECT_SAMPLE_FACTORS DIG019 DIG019 DP1.Hour 4 plasma Treatment Group:DP1 | Timepoint:Hour 4 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 35.mzML SUBJECT_SAMPLE_FACTORS DIG019 DIG019 DP2.Hour 2 plasma Treatment Group:DP2 | Timepoint:Hour 2 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 38.mzML SUBJECT_SAMPLE_FACTORS DIG019 DIG019 DP1.Fasting plasma Treatment Group:DP1 | Timepoint:Fasting RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 53.mzML SUBJECT_SAMPLE_FACTORS DIG020 DIG020 DP1.Hour 4 plasma Treatment Group:DP1 | Timepoint:Hour 4 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 2.mzML SUBJECT_SAMPLE_FACTORS DIG020 DIG020 DP1.Hour 2 plasma Treatment Group:DP1 | Timepoint:Hour 2 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 5.mzML SUBJECT_SAMPLE_FACTORS DIG020 DIG020 DP2.Fasting plasma Treatment Group:DP2 | Timepoint:Fasting RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 7.mzML SUBJECT_SAMPLE_FACTORS DIG020 DIG020 DP2.Hour 4 plasma Treatment Group:DP2 | Timepoint:Hour 4 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 48.mzML SUBJECT_SAMPLE_FACTORS DIG020 DIG020 DP1.Fasting plasma Treatment Group:DP1 | Timepoint:Fasting RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 57.mzML SUBJECT_SAMPLE_FACTORS DIG020 DIG020 DP2.Hour 2 plasma Treatment Group:DP2 | Timepoint:Hour 2 RAW_FILE_NAME=20220705 FSU PlasmaSET1-20220705 FSU Plasma Primary Metabolomics 74.mzML #COLLECTION CO:COLLECTION_SUMMARY Whole blood was collected from the antecubital vein while participants were CO:COLLECTION_SUMMARY fasted, and 2-and 4-h after a mixed meal challenge in EDTA vacutainer tubes (BD CO:COLLECTION_SUMMARY Vacutainer, New Jersey, USA). CO:SAMPLE_TYPE Blood (plasma) #TREATMENT TR:TREATMENT_SUMMARY This study was approved by the Florida State University Institutional Review TR:TREATMENT_SUMMARY Board and registered on clinicaltrials.gov (NCT04877262). Healthy, adults who TR:TREATMENT_SUMMARY were normal-weight (BMI:18.5-24.9 kg/m2) or overweight (BMI: 25-29.9 kg/m2) and TR:TREATMENT_SUMMARY 23-42 y, were recruited from the greater Tallahassee, Florida area between TR:TREATMENT_SUMMARY December 2021 and May 2022 and provided informed consent prior to participating. TR:TREATMENT_SUMMARY Potential participants were excluded if they had any disease or condition known TR:TREATMENT_SUMMARY to interfere with metabolism or normal gastrointestinal function (diabetes, TR:TREATMENT_SUMMARY cardiovascular disease, kidney disease, prior bariatric surgery, suspected or TR:TREATMENT_SUMMARY known fistulas, gastrointestinal obstruction, gastrointestinal disease, TR:TREATMENT_SUMMARY colonoscopy within 3 months of the study, alcoholism, substance abuse TR:TREATMENT_SUMMARY disorders); irregular menstrual cycle in the past 6 months; weight fluctuations TR:TREATMENT_SUMMARY greater that 5% during the previous 6 months; antibiotic use within 3 months of TR:TREATMENT_SUMMARY participation; allergies or intolerances to foods included in the controlled TR:TREATMENT_SUMMARY diet; habitual use of laxatives, stool softeners, or anti-diarrheal medications TR:TREATMENT_SUMMARY (≥ 1x/week); whole-gut transit time >72 h; or were pregnant or lactating. TR:TREATMENT_SUMMARY Participants followed an early time-restricted eating (eTRE) schedule (i.e., all TR:TREATMENT_SUMMARY meals consumed in a 6-h window between 0800 and 1400) and a control eating TR:TREATMENT_SUMMARY schedule (i.e., all meals consumed in a 12-h window between 0800 and 2000) for TR:TREATMENT_SUMMARY 9-d each in randomized order. On day 6 of each study period, participants TR:TREATMENT_SUMMARY arrived in the morning to the laboratory for a mixed-meal tolerance test (MMTT). TR:TREATMENT_SUMMARY Participants spent 6 hours in the laboratory to measure fasting (0h) and TR:TREATMENT_SUMMARY postprandial (2h and 4h) plasma metabolite concentrations in response to the TR:TREATMENT_SUMMARY MMTT. Whole blood was collected in EDTA vacutainer tubes (BD Vacutainer, TR:TREATMENT_SUMMARY Franklin Lakes, New Jersey, USA) and centrifuged at 3000 RPM for 15 minutes at TR:TREATMENT_SUMMARY 4°C before aliquots were frozen at -80°C until analysis. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Plasma (25 μL) was added to 1.5 mL Eppendorf tubes prior to the addition of 10 SP:SAMPLEPREP_SUMMARY μL of 1 μM internal standard solution. Next, 750 μL chilled methanol was SP:SAMPLEPREP_SUMMARY added and samples were vortexed 30 s before centrifugation at 15,000 × G for 10 SP:SAMPLEPREP_SUMMARY min. Subsequently, the supernatant was collected and added to 1.5 mL high SP:SAMPLEPREP_SUMMARY performance liquid chromatography (HPLC) amber glass vials, dried, and SP:SAMPLEPREP_SUMMARY reconstituted in 100 μL 3:1 acetonitrile: methanol containing SP:SAMPLEPREP_SUMMARY 1-cyclohexyl-ureido, 3-dodecanoic acid (CUDA; Sigma-Aldrich, St. Louis, MO, USA) SP:SAMPLEPREP_SUMMARY solution. The solution was vortexed 30 s, transferred to microfilter tubes, and SP:SAMPLEPREP_SUMMARY centrifuged at 10,000 × G for 3 min prior to transfer to a HPLC vial. SP:SAMPLEPREP_PROTOCOL_FILENAME La_Frano_Lab_Methods_eTRE_v2.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Waters Acquity I-Class CH:COLUMN_NAME Phenomenex Luna NH2 (150 x 2mm,3um) CH:SOLVENT_A 20 mM ammonium acetate, 20 mM ammonium hydroxide CH:SOLVENT_B 10 mM ammonium hydroxide in 75:25 % v/v (volume %) acetonitrile/methanol CH:FLOW_GRADIENT 0 min 90%B, 10 min 5%B, 11 min 5%B, 13 min 90%B, 15 min 90%B CH:FLOW_RATE 0.3 ml/min CH:COLUMN_TEMPERATURE 30 CH:METHODS_FILENAME La_Frano_Lab_Methods_eTRE_v2.pdf #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Cal Poly Metabolomics Service Center AN:OPERATOR_NAME Rob Fanter AN:ANALYSIS_PROTOCOL_FILE La_Frano_Lab_Methods_eTRE_v2.pdf #MS MS:INSTRUMENT_NAME ABI Sciex 4000 QTrap MS:INSTRUMENT_TYPE QTRAP MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Acquisition software AB Sciex Analyst and quantitation software Sciex MS:MS_COMMENTS MultiQuant. Metabolites detected using multiple reaction monitoring (MRM). #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area MS_METABOLITE_DATA_START Samples DIG005 DP2.Fasting plasma DIG006 DP1.Hour 2 plasma DIG006 DP1.Fasting plasma DIG006 DP2.Fasting plasma DIG006 DP2.Hour 4 plasma DIG006 DP2.Hour 2 plasma DIG006 DP1.Hour 4 plasma DIG007 DP2.Hour 2 plasma DIG007 DP2.Fasting plasma DIG007 DP1.Hour 4 plasma DIG007 DP2.Hour 4 plasma DIG007 DP1.Fasting plasma DIG007 DP1.Hour 2 plasma DIG008 DP2.Hour 4 plasma DIG008 DP2.Hour 2 plasma DIG008 DP1.Fasting plasma DIG008 DP1.Hour 4 plasma DIG008 DP1.Hour 2 plasma DIG008 DP2.Fasting plasma DIG009 DP2.Hour 2 plasma DIG009 DP2.Fasting plasma DIG009 DP1.Hour 2 plasma DIG009 DP2.Hour 4 plasma DIG009 DP1.Hour 4 plasma DIG009 DP1.Fasting plasma DIG010 DP2.Hour 4 plasma DIG010 DP2.Hour 2 plasma DIG010 DP1.Fasting plasma DIG010 DP2.Fasting plasma DIG010 DP1.Hour 4 plasma DIG010 DP1.Hour 2 plasma DIG011 DP2.Hour 2 plasma DIG011 DP1.Fasting plasma DIG011 DP1.Hour 2 plasma DIG011 DP2.Fasting plasma DIG011 DP1.Hour 4 plasma DIG011 DP2.Hour 4 plasma DIG012 DP1.Hour 2 plasma DIG012 DP1.Fasting plasma DIG012 DP2.Fasting plasma DIG012 DP2.Hour 4 plasma DIG012 DP1.Hour 4 plasma DIG012 DP2.Hour 2 plasma DIG013 DP2.Hour 4 plasma DIG013 DP1.Fasting plasma DIG013 DP2.Fasting plasma DIG013 DP1.Hour 2 plasma DIG013 DP2.Hour 2 plasma DIG013 DP1.Hour 4 plasma DIG014 DP1.Hour 4 plasma DIG014 DP1.Fasting plasma DIG014 DP2.Hour 2 plasma DIG014 DP1.Hour 2 plasma DIG014 DP2.Hour 4 plasma DIG014 DP2.Fasting plasma DIG015 DP2.Fasting plasma DIG015 DP2.Hour 4 plasma DIG015 DP2.Hour 2 plasma DIG016 DP1.Hour 2 plasma DIG016 DP1.Fasting plasma DIG016 DP1.Hour 4 plasma DIG016 DP2.Hour 4 plasma DIG016 DP2.Fasting plasma DIG016 DP2.Hour 2 plasma DIG017 DP1.Hour 4 plasma DIG017 DP2.Fasting plasma DIG017 DP2.Hour 2 plasma DIG017 DP2.Hour 4 plasma DIG017 DP1.Hour 2 plasma DIG017 DP1.Fasting plasma DIG018 DP1.Hour 4 plasma DIG018 DP1.Hour 2 plasma DIG018 DP2.Hour 2 plasma DIG018 DP2.Fasting plasma DIG018 DP2.Hour 4 plasma DIG018 DP1.Fasting plasma DIG019 DP2.Hour 4 plasma DIG019 DP2.Fasting plasma DIG019 DP1.Hour 2 plasma DIG019 DP1.Hour 4 plasma DIG019 DP2.Hour 2 plasma DIG019 DP1.Fasting plasma DIG020 DP1.Hour 4 plasma DIG020 DP1.Hour 2 plasma DIG020 DP2.Fasting plasma DIG020 DP2.Hour 4 plasma DIG020 DP1.Fasting plasma DIG020 DP2.Hour 2 plasma Factors Treatment Group:DP2 | Timepoint:Fasting Treatment Group:DP1 | Timepoint:Hour 2 Treatment Group:DP1 | Timepoint:Fasting Treatment Group:DP2 | Timepoint:Fasting Treatment Group:DP2 | Timepoint:Hour 4 Treatment Group:DP2 | Timepoint:Hour 2 Treatment Group:DP1 | Timepoint:Hour 4 Treatment Group:DP2 | Timepoint:Hour 2 Treatment Group:DP2 | Timepoint:Fasting Treatment Group:DP1 | Timepoint:Hour 4 Treatment Group:DP2 | Timepoint:Hour 4 Treatment Group:DP1 | Timepoint:Fasting Treatment Group:DP1 | Timepoint:Hour 2 Treatment Group:DP2 | Timepoint:Hour 4 Treatment Group:DP2 | Timepoint:Hour 2 Treatment Group:DP1 | Timepoint:Fasting Treatment Group:DP1 | Timepoint:Hour 4 Treatment Group:DP1 | Timepoint:Hour 2 Treatment Group:DP2 | Timepoint:Fasting Treatment Group:DP2 | Timepoint:Hour 2 Treatment Group:DP2 | Timepoint:Fasting Treatment Group:DP1 | Timepoint:Hour 2 Treatment Group:DP2 | Timepoint:Hour 4 Treatment Group:DP1 | Timepoint:Hour 4 Treatment Group:DP1 | Timepoint:Fasting Treatment Group:DP2 | Timepoint:Hour 4 Treatment Group:DP2 | Timepoint:Hour 2 Treatment Group:DP1 | Timepoint:Fasting Treatment Group:DP2 | Timepoint:Fasting Treatment Group:DP1 | Timepoint:Hour 4 Treatment Group:DP1 | Timepoint:Hour 2 Treatment Group:DP2 | Timepoint:Hour 2 Treatment Group:DP1 | Timepoint:Fasting Treatment Group:DP1 | Timepoint:Hour 2 Treatment Group:DP2 | Timepoint:Fasting Treatment Group:DP1 | Timepoint:Hour 4 Treatment Group:DP2 | Timepoint:Hour 4 Treatment Group:DP1 | Timepoint:Hour 2 Treatment Group:DP1 | Timepoint:Fasting Treatment Group:DP2 | Timepoint:Fasting Treatment Group:DP2 | Timepoint:Hour 4 Treatment Group:DP1 | Timepoint:Hour 4 Treatment Group:DP2 | Timepoint:Hour 2 Treatment Group:DP2 | Timepoint:Hour 4 Treatment Group:DP1 | Timepoint:Fasting Treatment Group:DP2 | Timepoint:Fasting Treatment Group:DP1 | Timepoint:Hour 2 Treatment Group:DP2 | Timepoint:Hour 2 Treatment Group:DP1 | Timepoint:Hour 4 Treatment Group:DP1 | Timepoint:Hour 4 Treatment Group:DP1 | Timepoint:Fasting Treatment Group:DP2 | Timepoint:Hour 2 Treatment Group:DP1 | Timepoint:Hour 2 Treatment Group:DP2 | Timepoint:Hour 4 Treatment Group:DP2 | Timepoint:Fasting Treatment Group:DP2 | Timepoint:Fasting Treatment Group:DP2 | Timepoint:Hour 4 Treatment Group:DP2 | Timepoint:Hour 2 Treatment Group:DP1 | Timepoint:Hour 2 Treatment Group:DP1 | Timepoint:Fasting Treatment Group:DP1 | Timepoint:Hour 4 Treatment Group:DP2 | Timepoint:Hour 4 Treatment Group:DP2 | Timepoint:Fasting Treatment Group:DP2 | Timepoint:Hour 2 Treatment Group:DP1 | Timepoint:Hour 4 Treatment Group:DP2 | Timepoint:Fasting Treatment Group:DP2 | Timepoint:Hour 2 Treatment Group:DP2 | Timepoint:Hour 4 Treatment Group:DP1 | Timepoint:Hour 2 Treatment Group:DP1 | Timepoint:Fasting Treatment Group:DP1 | Timepoint:Hour 4 Treatment Group:DP1 | Timepoint:Hour 2 Treatment Group:DP2 | Timepoint:Hour 2 Treatment Group:DP2 | Timepoint:Fasting Treatment Group:DP2 | Timepoint:Hour 4 Treatment Group:DP1 | Timepoint:Fasting Treatment Group:DP2 | Timepoint:Hour 4 Treatment Group:DP2 | Timepoint:Fasting Treatment Group:DP1 | Timepoint:Hour 2 Treatment Group:DP1 | Timepoint:Hour 4 Treatment Group:DP2 | Timepoint:Hour 2 Treatment Group:DP1 | Timepoint:Fasting Treatment Group:DP1 | Timepoint:Hour 4 Treatment Group:DP1 | Timepoint:Hour 2 Treatment Group:DP2 | Timepoint:Fasting Treatment Group:DP2 | Timepoint:Hour 4 Treatment Group:DP1 | Timepoint:Fasting Treatment Group:DP2 | Timepoint:Hour 2 CITRATE 189619.9576 291995.8337 53514.63759 232030.8753 194651.9672 160944.6591 1640686.834 330368.465 181179.4603 190675.5301 209084.7938 86714.7079 157426.4694 281081.0339 187895.0825 331802.2542 192741.8541 249079.9541 114367.1877 181078.5112 161884.131 201071.0935 162170.3052 141922.9698 891300.9105 187353.088 374021.225 202660.1057 215833.508 155442.9032 477683.6941 230952.7142 52489.70764 203021.5824 137805.577 205442.4878 124861.2586 316339.8361 89941.9007 158778.1624 176885.3512 112495.4692 316376.9529 439274.7086 208128.1528 264443.1131 159030.2144 91791.82944 153917.1788 118438.3088 107949.9899 138837.9269 200282.6935 96043.47632 143672.9497 210307.6914 141362.609 211238.6225 270119.7823 54263.30339 162723.3663 207716.1928 394305.5864 218089.7792 222717.8797 83729.88337 260666.968 197460.7818 129833.291 80293.21204 355563.6641 272233.1695 267662.9427 148203.3384 253118.5848 94937.46417 513445.4551 209197.1954 190423.5186 103671.1618 225940.0273 103840.8442 331812.5932 441211.8142 286761.4741 227673.0837 223974.3578 169991.5546 N_ACETYLNEURAMINATE 565.1421006 389.1639958 14103.87276 1855.490394 3750.028888 3784.267038 10001.18619 2244.877149 5617.993196 4909.154113 3314.12286 6155.96213 5676.059261 2742.187027 1580.826536 2929.093435 5142.395489 3257.511285 1529.285638 2577.420815 6327.220307 2879.733615 4995.238962 3356.797708 13721.78302 4900.415213 3149.489083 2650.010761 4595.957082 2313.055157 3653.737462 2420.509719 3295.327832 964.4393404 3686.283925 6457.306648 4529.094336 7466.181498 3351.509582 4039.604336 2460.690765 3396.037913 -1440.366247 2430.77491 2512.318547 5505.687042 2045.323202 2287.691632 4422.824868 4180.20159 5623.720759 2384.459983 1935.850541 1710.00928 1784.924757 3567.029097 1375.095514 2564.870513 3794.624034 2896.942752 4017.889406 3104.067676 4169.428048 965.872033 1952.098756 8577.152892 3548.698688 1543.938156 2566.742618 5283.009311 3391.090392 2461.5284 4982.470537 3955.209741 3392.044716 5235.207157 6995.244959 6557.928279 2266.695757 5432.359748 2963.824009 1256.229897 8203.304487 2896.405232 3751.652045 3438.44454 3246.01696 3644.350699 L_GLUTAMIC ACID 32779.84508 29844.06834 35731.87996 7253.385546 36851.87736 28716.24956 63007.38954 27686.56844 28441.50068 25129.97913 26515.10291 26898.45229 36012.76491 23504.43221 28681.39369 31243.609 49163.6088 33039.5398 3058.625957 20621.08695 28363.76794 12566.71399 31636.44397 10816.81841 62910.97703 52774.30227 55513.02162 33568.35075 21897.54788 32094.75721 29688.10307 15128.54756 16241.37643 11332.51429 28670.68713 20806.52224 28203.59334 31830.34922 22624.03194 15036.7544 29528.66819 29927.74128 27682.81016 6597.701727 27057.09511 23761.38618 21733.70281 14107.9407 27718.86861 17880.7722 21488.57325 27555.89178 10207.83132 19380.01006 38197.4732 31133.3923 23377.40389 14222.50987 8969.461971 18272.97203 33482.37447 17331.17401 12508.28414 15648.38404 45543.90463 43646.08867 19812.71241 27570.26113 15400.31294 15948.74376 39722.14632 29540.87394 90273.24041 45637.64468 46638.6693 37332.31363 85807.63782 42297.67718 17811.76724 47704.86987 28895.62536 17410.18732 57420.46231 35722.17009 25008.64899 31191.27619 21233.52592 34101.77124 N_ACETYL_D_GLUCOSAMINE 65561.76494 113861.6161 71534.11639 33652.77483 73703.40949 47413.97353 182520.2294 81935.76843 89711.01059 89533.46422 94459.29945 81963.93313 64389.43624 88925.75882 85591.14898 59883.85092 64383.65236 96094.21458 30694.40063 90602.07283 62179.47147 83515.46396 83252.87136 44944.00764 77684.30934 108563.0641 112205.796 56979.65358 46770.8317 45973.28114 106877.0034 76244.92865 57903.53906 59312.63722 67784.1026 75815.18763 96039.45878 80752.44709 25975.93301 39273.55657 36721.07756 25576.59094 51410.27327 56949.23595 47638.08088 88384.73053 50879.23848 76065.26961 57793.50697 56431.55895 34079.13376 31000.01351 33087.36516 56715.21267 35342.09397 85126.49626 76182.28314 68549.74078 36912.96514 57494.31283 42522.60701 47594.53899 45566.53826 39791.86483 107677.3918 82542.38598 53818.78864 54476.0323 47054.34256 62200.56971 111414.9364 87802.43185 129542.2289 62217.45098 84799.20773 87405.51646 152492.6828 95582.41062 71570.38086 69775.77476 66436.71617 34101.61767 58446.42288 66614.74274 42722.43059 43227.26644 24073.7682 59744.06008 GLUCONIC ACID 9608.075869 13773.00678 23079.65008 1433.9518 13189.12883 11352.83826 72008.20679 11224.19845 11586.9352 11220.92369 13257.41319 6289.089844 8122.166938 17236.62284 14453.35193 13669.26561 17689.93522 10353.90229 4150.91816 10439.05968 10690.50166 26965.6005 13736.83769 14360.05129 25755.15502 10555.26302 16929.49746 6956.840238 9191.417952 8038.095842 19183.56976 17952.40264 8238.515959 8439.075572 11467.9263 12675.76566 12866.98105 20041.00313 7541.232125 7406.203414 15142.7124 10400.16024 11209.40265 22918.96664 11209.18784 8548.279389 6903.211117 18492.3967 8845.305325 8128.131008 11373.41407 10333.16099 12319.76706 12824.92693 6425.824437 11999.42354 6050.530399 17253.76999 11384.56287 4679.796889 12499.42994 22245.34356 3573.79547 11977.23224 17241.67532 27250.92907 7983.634544 5954.61172 10266.97047 6977.46312 20345.49155 14565.14986 16998.79274 10040.19857 17807.42117 9787.703223 25648.1421 11804.4241 8096.144848 23315.04303 8705.921372 3051.040845 27889.0726 15930.79262 7501.913121 11051.81531 7303.312478 13276.30818 QUINATE 2967.455781 12166.81228 51259.65484 10290.00592 12736.47925 9572.083187 34003.9496 10101.82231 1931.155867 20805.50168 50542.15951 11107.0537 14874.41952 31338.78538 17163.66867 26687.35004 26638.33698 32458.75375 11032.46658 20363.10831 22908.15544 16494.13976 11655.52285 9884.300267 14250.07637 20167.57965 28345.9273 15968.03397 22707.99677 9715.063243 17813.45631 12242.68892 10003.69341 7233.637038 4812.631371 7892.148392 6175.812878 12574.88721 3519.319957 2468.572199 13628.25165 4881.744733 18960.5294 11806.62099 9469.930079 4926.141038 5113.649306 12010.38107 12384.12612 31351.51193 32735.91673 19606.74866 15663.30066 26647.38305 13566.05959 17349.96719 7975.82015 56307.24699 13799.26082 16935.99876 15401.72316 11122.90917 11317.01899 16999.25108 15939.93236 16528.07872 6801.392879 6837.077647 9542.837282 13855.74268 53285.29543 29131.18974 61255.33787 45941.48545 30526.06779 40516.65287 34975.83572 15739.81575 16840.31848 21022.37171 14818.31644 8794.777305 23993.6938 13998.96976 8336.077232 5403.269992 8295.896716 7809.478062 S_DIHYDROOROTATE 3426158.212 3697498.894 3072876.027 1652884.238 2552303.195 2236302.761 5653109.915 2318558.664 3657270.156 2609540.632 2454333.231 2586454.656 2438809.816 2733821.036 2754741.84 2312025.817 2651463.062 3283778.663 1218836.607 2698496.712 2453249.337 2438247.752 2426107.984 2051080.824 4431210.725 3106896.582 3141536.216 1983467.385 2326027.308 2221754.061 3740395.671 2063435.683 2194669.091 2068798.266 2483506.076 2247448.806 2952733.093 3769718.538 2715967.372 2710545.75 1823073.449 2735584.714 7648374.876 1745381.023 2327370.882 4276606.706 1944956.035 2687825.427 2824481.438 2145251.718 2017634.737 2237573.835 2372237.43 2814366.733 2412928.052 2987092.656 2584406.981 2698073.147 1764012.047 3264369.817 3357685.189 2131176.227 3658810.674 2182618.407 2951880.991 2418112.716 2768405.176 2100852.801 2493263.704 2969219.061 3414159.312 2488233.046 3381924.159 3001547.808 2777967.253 3196583.413 3810292.926 3481111.859 2969208.462 2235028.448 2833139.291 2296511.194 4258149.453 4437250.446 3273966.722 2855599.954 2894755.641 3075821.999 MALONATE 178706.7473 148000.6624 1493839.62 256454.1003 268384.1866 98073.33377 656985.881 95599.14872 586594.6521 297072.1422 367205.1357 876157.0464 114628.3784 477936.3925 105506.4466 243569.1546 813135.8422 77924.61038 93460.91906 92333.97024 585723.2835 104565.5264 676195.3276 102664.4931 255917.0297 207316.8595 113770.9995 136086.4252 125892.6298 132703.5884 128526.7832 72964.24564 270864.3625 97825.59835 398750.6271 145386.1796 174137.9756 174083.8991 201921.2121 289822.4923 259708.1131 244760.7154 694174.8429 323203.0078 1302779.819 1281359.265 77695.28067 84951.70681 1150883.003 129548.9399 610660.3368 116850.3708 136084.6174 129106.3256 375318.8307 224884.3396 150052.0994 133326.5303 109470.6225 228406.2733 365777.1729 539555.433 471020.5325 107046.4494 1172766.684 86753.42657 92559.63246 126288.8839 72988.78926 572703.9771 199007.949 158043.5315 254637.5806 204930.6592 232494.7416 134953.1908 181443.1758 152102.8252 160497.8586 87891.39567 113595.414 143229.286 326920.3477 144008.1271 198597.847 414573.5475 431970.6251 165874.6147 SHIKIMATE 366524.1472 137267.4997 138206.1362 64776.37439 82239.56209 59659.02799 165527.2245 179964.3181 191015.6941 144936.931 166826.8584 161516.964 134652.6399 513236.8101 337627.392 157520.0815 174228.7704 121233.7984 120267.3919 261629.9117 237801.5278 333026.9639 270991.7137 177172.0687 325324.7141 241634.054 303157.0309 194570.932 200346.2061 130693.0104 263104.4609 138772.2444 174411.3388 111397.3506 250888.9473 155697.6492 306546.5021 202771.048 133063.5041 161137.463 165812.7008 60496.97016 126557.248 129525.5773 109967.8962 178787.0412 36816.45758 123154.0662 95241.09457 237342.557 196502.7175 180702.4355 124077.8322 232846.2161 305232.3198 288951.1645 118262.0691 186524.5251 116603.6964 186077.6382 163170.8786 256107.2077 179881.138 137540.1775 203321.0028 461204.5625 228865.9995 200253.2282 123626.4037 188808.4145 328435.426 208022.2904 308036.7417 263477.8182 233620.0228 187328.8969 446296.4728 638088.5171 148971.9941 153924.5522 283772.2506 116128.0839 533162.9838 439770.6999 388438.1089 390618.9304 252402.9595 463114.6243 URACIL 57084.16189 19283.14413 19908.31604 18782.04547 14805.8208 15360.30793 32004.29644 33112.40617 52928.91426 14611.26034 22742.33701 32786.06003 20451.62471 15670.34052 14905.29121 25711.69154 31780.11465 20010.58177 27909.76363 17939.25522 31636.68401 24872.53158 19114.26517 12762.67171 50772.70021 42974.66696 24805.28956 32243.935 21086.78321 18759.65886 39281.41224 40138.61897 36482.18002 42438.38873 51199.7889 15546.48675 24568.18535 16308.30581 33545.30909 44885.01688 15616.50647 11037.7873 72955.23174 11076.01272 25897.92317 41937.92565 18408.67675 10484.52167 34498.93928 18114.63315 18886.45704 17222.55394 20453.71723 21374.87822 19456.83549 35995.83554 21727.2342 34856.78752 39329.7354 35879.96738 28348.29293 38024.8722 72666.28006 18061.7909 21470.91503 22796.0083 11976.21662 16540.8907 11764.237 30091.63932 31971.04793 25848.6498 17292.27336 27382.67819 24166.81523 33688.66839 23084.19164 44923.11363 34567.47973 8488.886569 25191.47381 22436.12519 38964.19067 34274.77297 40221.32922 9210.098813 27321.22951 14578.18468 R_MALATE 33063.52425 35352.21384 32594.62061 43015.11999 21852.56013 23151.48746 62750.45901 54624.78208 48502.06549 42546.86047 30379.25163 17074.21472 46090.91664 45638.09775 43134.85868 43609.91488 37643.20268 38507.60224 15358.18492 68048.25361 42108.28259 41557.61526 37464.22276 36739.9267 75050.27541 54283.29326 113780.9018 29151.703 23071.41359 21859.2638 68512.83623 47198.64373 30648.58476 17351.94446 24984.84744 40378.59708 36645.49925 61302.23908 25808.03875 20197.87189 25458.60626 12947.79964 23365.95601 78133.78898 47059.02701 34492.4565 23522.4967 56047.93602 29126.72091 22013.79149 20439.29218 23316.44899 42461.53872 30870.1639 7479.185082 37943.09641 26952.67976 36023.2284 30014.02549 20278.59927 23214.39763 24218.99333 29335.30203 34963.76176 30904.84671 42260.83653 33824.87446 25310.55847 19890.89507 32894.99507 44566.49189 54774.3128 67116.97874 25404.13413 26233.2093 16637.03921 103528.0691 50660.99311 39566.42918 28856.26159 60014.49993 13191.53702 86130.79612 59858.31651 41679.55158 20805.33094 27726.10148 41044.01077 D_GLUCURONIC ACID 12575.62596 17446.66151 30841.57544 10290.06221 25150.28465 16190.40373 137503.043 22449.27093 14044.98299 26883.11194 13809.91295 20072.94395 16831.1881 16453.31826 11291.88728 20828.4572 14707.45498 15356.76127 5571.224287 21781.0446 15817.81414 15185.20171 17483.44056 17717.25355 52461.56919 16585.7546 20866.27669 15349.42543 16491.05168 8096.107972 20553.98806 16136.3388 9885.197977 4340.399484 14540.30798 13153.46093 13793.91293 15915.14182 16758.66646 7966.079978 21767.5859 17829.57979 19773.43583 26390.05364 10919.9189 15357.87241 9331.643126 10675.76704 12678.94175 13585.55829 15864.6284 13645.31133 5191.693955 12825.0696 8925.100339 14593.17394 10176.0464 12240.35403 12764.086 8468.389817 8705.427046 9828.727556 13103.81733 19703.62831 20819.36502 14379.46844 10053.93904 7718.586732 10480.75862 11663.10893 28095.61998 26669.18209 29015.84852 19775.79487 18230.77235 9332.499194 28914.92422 26068.66632 11334.82975 24390.47838 18646.67669 9514.07337 23377.74789 21723.20034 15421.25604 19525.55538 13254.38871 16400.36003 HYDROXYPYRUVATE 200620.8362 170101.3366 1501095.763 232093.9885 309655.2545 251657.2682 775028.2848 236086.2468 1003508.293 325871.868 490376.3926 1002478.091 233529.3214 524537.5027 245749.7029 383715.6387 747619.742 98165.62613 130188.564 105979.0767 612721.5443 332237.809 710391.5414 129056.1567 452136.3966 281959.7152 306887.7246 324618.6581 119421.2487 172086.9534 123073.0326 78049.52618 243810.984 105927.706 396467.9793 124118.4542 176085.1144 179716.0284 366868.0623 375903.6932 267551.1593 241153.486 304726.6722 351418.4574 1438025.475 1344506.271 35971.85705 94639.91206 1252346.816 281249.9086 638986.1151 263489.9412 144981.7106 135007.4534 489078.9146 246416.3129 375961.5033 110010.9534 100247.4722 333097.362 498341.801 796538.9692 638419.7695 111436.958 1266196.924 116784.7935 97624.83691 106124.4599 57866.32311 565088.6232 253990.7009 141701.0167 226396.7203 312709.5456 477209.1027 144756.7071 158658.1091 165204.1921 530301.5404 85499.83385 164390.5002 212150.6793 441936.4671 139994.3211 221762.827 434579.724 447936.9457 184547.9 3_HYDROXYBUTANOIC ACID 58214.35178 64276.50868 493717.9183 93814.36958 78620.19938 29161.31761 302282.3897 12821.36013 167386.4249 122611.0905 105660.464 285109.2279 33085.3155 136330.4264 67186.10754 74273.12528 206626.5725 24430.71344 27955.48979 16133.71808 188512.9692 42993.97202 175330.6281 31761.77359 85370.34995 90845.28317 25130.83801 81935.7089 54451.50074 57194.55427 66162.1927 29563.33849 67350.88394 25557.34077 100346.7899 43288.05082 99333.20504 18144.01468 132560.2967 104580.3061 68281.72159 63701.54757 55012.73623 163555.6728 397442.6346 419795.5747 27521.63792 34853.5135 353247.7729 37853.50522 188360.6522 34708.29907 72015.85637 27645.15002 114272.6478 94619.66267 48129.3067 34275.00656 49754.9588 81677.65272 113812.8265 175507.6276 152792.6271 32760.56259 362585.1093 32293.48711 39328.43347 77633.74298 104593.4768 209578.0317 85743.50999 40824.03157 63892.99557 109679.2571 80554.21215 60159.23853 95600.90295 39347.56968 34490.13257 29391.42763 49181.43359 37520.11383 116982.5307 40549.35105 201733.069 118386.7987 122908.4395 38380.63677 D_+_GALACTURONIC ACID 8195.432811 16068.61006 18423.85965 6157.205056 14611.63394 15361.49656 48252.76122 5986.588785 11587.4625 9934.822281 9114.58679 12310.91944 9393.782391 12927.49982 10614.37404 9763.590477 14192.9786 12797.32694 5352.554413 19847.8392 9600.063575 12043.43584 11862.96321 8485.647522 43066.98672 12816.73668 17717.44456 8834.143092 5136.55708 5956.413747 11418.80604 8673.035987 3765.853295 6992.476911 6143.806542 8609.529356 4323.529337 17487.07649 13909.60927 5497.919701 15047.48614 7429.029947 8876.058618 12847.74429 17008.30465 9562.364017 7158.972508 8674.052768 3980.699826 13236.91753 10912.32707 7948.78943 5015.814331 10687.58178 9639.0345 5026.676581 10726.10296 8626.573758 8796.942428 3342.52614 13727.65844 8923.698202 1191.265157 5988.406605 12524.27522 7686.95923 7984.078625 9593.776225 7058.506508 5681.939146 23251.7594 18669.1121 9965.038886 10039.8432 14839.36435 9446.366668 53630.67825 14100.15586 12468.33974 15392.05579 8952.772771 2871.883205 14559.86626 12551.08934 13962.4773 8350.549151 7574.039573 8070.018426 MALEIC ACID 3579041.858 4512664.591 2263396.181 2339425.148 3182632.198 2844449.444 5918629.643 2779875.549 4114076.314 2671954.953 2843634.799 2130938.847 2273815.245 3315351.376 2850277.009 2830313.415 2276889.384 3034822.29 1433483.111 2917600.492 2268889.412 2586436.123 2244516.955 1832502.192 3186393.92 4025936.19 3555958.894 2341794.573 3055147.889 2680317.498 3993352.206 2186572.397 1924348.206 2167896.128 2386340.506 2231884.081 2607790.938 4152655.934 2576125.542 2784941.029 2062419.015 2311269.31 10074441.17 2454365.033 2356178.521 4196769.384 2694759.001 2235919.424 2958631.406 2822349.199 2020323.931 2750317.746 3011730.28 2564427.082 2967704.814 2919487.395 2674897.343 2449989.781 2595205.692 3432967.768 2653564.504 2529011.904 2551077.238 2133105.515 3561671.436 1223762.513 3068097.566 2459359.601 2462988.732 2743442.589 4058432.78 3523221.802 3493602.363 2823400.804 3556298.082 2950064.813 3977499.241 3462594.612 3108299.585 2162656.931 2830314.296 2622203.445 4245250.04 4536703.519 3517992.76 2829565.115 3093107.083 3343046.931 MANDELIC ACID 19216.34035 17676.10692 20809.18469 16700.11724 23597.91169 11797.64629 33253.40171 21325.0843 49683.98085 25480.84754 15756.41811 24622.86603 24268.56115 15865.46396 30713.59425 16924.35693 19952.71829 10936.16369 12889.67501 32220.01825 11345.09944 13614.14403 14153.14233 22659.07693 21428.23627 21109.95993 35631.64596 26281.31866 14058.17124 10871.65837 22381.16165 10892.14228 11651.35733 14225.42998 16997.38636 16502.51581 19557.90876 25935.44668 8798.28591 9874.588376 11072.96631 14751.52308 83048.43048 21008.34778 10919.11268 13330.28338 19942.51983 10866.56706 13858.64708 11263.30158 9485.086312 24376.59706 10295.78582 11115.06032 15886.21158 24970.88119 17188.96927 13990.36549 22596.37594 12590.9007 17410.51888 30782.00446 20252.0046 15260.55249 20819.58215 13261.87741 14637.49393 6837.077647 17860.01873 13058.2323 19377.70557 16822.04154 29601.68494 38334.90673 23531.57622 17549.55443 41271.12819 19017.76768 15544.80129 12138.61149 12410.58805 7179.183896 17841.42075 28480.83482 20214.95251 14245.02551 18934.69271 26552.7901 2_HYDROXYPHENYLACETIC ACID 18651.19825 19971.78681 16095.14804 21507.25037 18231.73024 14914.4227 27003.20271 17210.1005 12289.36012 19870.3857 22372.3226 17597.30885 13308.56052 23309.17804 16711.72939 13343.86509 8125.081666 13262.49157 8957.207995 8248.047684 8508.824579 24609.97508 4474.849476 14733.29506 14460.90758 17716.64868 32284.21753 20760.00226 13382.6468 8095.914984 26949.32427 18052.1283 9179.645437 24834.54436 11467.99464 17459.10358 11323.11372 16897.39608 10892.96542 1570.957242 11546.3182 10931.35675 361849.5864 6597.75967 5990.866325 9128.212209 21988.09901 6195.783788 14595.39095 17533.48771 6043.601264 7816.508558 3695.792092 16814.75836 1784.984326 14593.44451 5775.226769 18419.08263 12419.16205 8691.051365 9151.747464 11769.48203 21443.46854 9465.41699 12036.16911 9831.06029 13602.39102 8932.414401 9197.351618 14154.70719 25431.68257 32413.6612 17145.16626 15212.34516 30951.18765 12177.74277 14455.28327 18034.45323 10039.42063 6139.946373 12163.57181 10589.43851 19072.01224 18826.63401 18339.23081 7367.931517 6356.5801 8330.298164 10_HYDROXYDECANOATE 19780.44506 27548.08202 62758.1704 26483.91655 34007.75178 10685.19904 43254.83822 17210.59995 38623.23451 14493.61508 30658.57455 30512.21546 16440.14789 21544.56925 12195.23826 16923.54234 18718.68204 15124.00424 6330.808174 29900.57608 35345.29478 28536.96399 32770.32032 18462.52743 28498.91981 22617.8187 26772.33243 21642.04937 29601.36852 20471.27631 43162.49845 16741.79438 28573.88273 13863.97142 26008.57599 36831.62214 21409.88313 36349.44008 34522.68513 24013.241 14763.98667 18678.29707 19771.45617 31426.18631 13528.51531 32452.83558 15852.4707 16109.01876 24179.11299 18926.96574 25013.99799 19209.3755 18655.633 17955.09744 28915.49514 50266.2788 25027.61946 31476.04643 26563.51952 21838.90341 37500.30112 48630.22095 19655.87508 35737.39415 29603.42945 32660.3837 19746.31683 11469.26013 18608.74122 24671.04255 26158.26974 13250.98885 21688.61405 41377.22346 34343.02012 15933.54633 38707.02211 39672.67843 24612.71913 19410.30931 22289.60992 16153.86758 43889.22572 34515.37486 33970.31453 31684.28575 33144.44524 40350.22245 2_QUINOLINECARBOXYLIC ACID 9042.933768 11018.89573 3463.797218 7169.055309 17068.42145 8792.824083 6750.758956 7482.549246 13869.45 15428.53603 19886.44241 13047.31979 13504.47251 15474.89024 16260.24232 3092.010918 19232.74654 17450.79801 2813.425095 18558.89223 8726.963163 9424.773373 11030.80541 6247.336341 16677.61196 8670.125048 9843.294835 8392.400928 3514.666864 8095.760594 17813.3801 6958.616252 4001.46951 7474.233895 10853.88736 6218.259476 9778.8685 30258.34898 9719.914693 10323.35841 8612.307132 4078.526173 15818.74866 7639.578289 6957.353545 7244.566815 5241.295358 8578.843621 11057.45578 7895.897587 6463.299686 3444.21015 5858.926979 23654.9857 5176.424762 7783.199264 19301.6462 11425.06703 8624.135066 14819.37541 5803.618031 5431.945784 1786.798347 8402.78047 7157.333558 9074.94041 17889.99075 11027.49354 10266.72064 13855.55971 15017.21258 6975.24331 24326.41846 15364.49399 8056.053141 16843.7265 18187.01437 23608.41049 26879.577 12308.4946 9632.458937 8809.830867 5742.121513 15206.08719 4168.038616 4175.418011 10008.23634 12755.83558 2_5_DIHYDROXYBENZOATE 9325.858474 4591.206552 15926.70012 4217.131096 5689.545737 6233.144209 6000.044188 9353.654786 7022.901619 8181.923522 8562.594001 10638.56115 7241.101826 6268.005473 4516.754912 4881.605168 4833.963655 5700.664162 1583.893868 11599.36141 8945.283772 4712.648806 10614.77861 7273.398825 5277.825634 7538.727761 8661.636962 4196.200464 8380.698394 3932.492897 10048.61638 3227.200445 5884.121226 6751.558186 6348.600093 7414.213678 5044.106109 11003.08368 7290.033892 6283.903862 3028.605648 4669.698229 11863.40161 2430.77491 5411.522218 4636.271331 1022.789589 5051.874351 10024.86305 5805.835542 9317.318993 7948.258891 6863.945314 7410.040213 11781.31354 8107.336894 4675.480777 10724.86014 9659.25232 9805.400273 12500.10037 8277.168504 11912.45279 8113.357311 6180.849921 10688.30217 2957.232459 2867.213828 4277.904363 11015.24715 13078.97321 5744.410647 16413.00522 18559.11186 12295.43694 12291.6862 13524.29589 5902.184694 4048.126462 11374.63323 8644.002469 4128.412596 3281.006978 4827.422603 5418.241555 9087.317713 4192.794474 11063.71322 2_METHYLMALEATE 74745.64236 70473.45008 92247.7371 30195.43215 98790.23819 61662.2428 146517.3777 75951.48957 132023.7189 62416.38801 107442.6289 129665.2542 87484.74615 106166.5652 71928.54947 62161.60025 82691.24069 61778.21893 31894.03716 87381.16778 87701.79504 85613.25103 110727.415 64899.66572 124766.2832 99329.97656 101576.3278 52230.86083 65424.32848 69278.06208 103687.8713 75842.66031 64848.93479 63896.89248 103530.9144 75098.28556 114053.8437 138519.62 107756.6873 69122.08119 73820.5966 72594.42329 261026.5099 60769.37275 81557.58999 90552.24999 38478.20269 94367.69337 112490.269 62470.67418 56449.01068 59350.34211 76733.73354 75096.88509 105849.1834 90154.63389 102859.9346 87666.03464 86071.30637 83010.36684 85936.51399 55097.63288 133423.089 101029.3766 98243.13438 97453.22891 57070.10125 55909.16079 51762.03605 91011.07483 112384.2582 136628.5189 120312.432 110745.7205 74409.98305 76932.40549 114255.4342 147716.5699 107841.6739 71868.97907 91935.16762 46038.30247 94743.29401 145785.1662 80023.97678 65696.2487 72901.327 90331.62049 ITACONATE 226638.8635 166194.7057 160672.9372 162000.3554 183161.7563 190663.0361 358541.607 174350.2523 240520.0993 186546.8421 258249.1605 218450.6987 173280.8482 211553.0943 166892.6997 148952.1272 144813.2427 100403.0732 50724.47728 260082.2549 147878.3047 197485.9763 259647.473 169711.4878 228844.6877 147957.0814 207089.829 147104.6825 218310.465 136474.6544 338045.325 110941.8519 191836.8841 203503.3394 244738.5797 229837.7906 263950.374 272716.9934 209314.8772 192778.6337 161458.7288 137549.8244 280790.7074 185258.4118 156447.5146 305270.3699 180248.2561 185206.7315 261248.5187 138178.8472 109456.5503 141221.1932 144413.9536 216884.4174 217311.789 214361.3057 251814.6771 227559.3409 165072.2473 205018.7436 201455.7152 177451.1013 407419.0444 148096.8724 167860.9514 148885.0991 165888.4399 108618.642 117854.6948 116075.8487 391893.1843 163458.0563 245186.6565 220881.9825 262694.9816 164677.3594 262536.2942 230007.75 218113.1856 147642.5125 228017.1942 143857.7267 169797.8771 310157.0088 333641.2825 179956.1108 150670.2351 229343.1969 SUBERIC ACID 15824.73328 17216.67983 41634.73262 5100.111629 20431.11226 12911.28218 18001.80138 10288.98905 19661.8044 39506.02697 18919.93654 41617.01389 32487.52474 19979.00597 22696.67459 11391.57058 34969.05131 15356.72244 4369.332855 22940.95923 20834.92876 7461.672099 24246.94105 10910.05156 12666.57016 24314.25418 22835.29041 11042.26428 10273.06905 7980.353895 13245.90341 4737.588859 10356.54823 4340.158083 13618.65156 16621.5605 26454.19536 28686.61102 3519.208102 897.6149575 19306.23187 7216.806354 84.92297195 18404.09095 15557.83211 26224.14241 14061.37304 18300.96047 34499.18528 13004.5291 15193.02688 8213.749077 6423.879167 16815.09125 2855.855784 20106.5981 14439.0077 15505.35363 11556.90972 19609.57345 10937.62507 14227.23582 7146.696447 19317.24726 36435.34084 30614.62055 17446.1567 9924.328332 12619.67511 25568.31864 17923.88459 34670.55289 42351.43972 6693.127268 21411.91969 8193.900413 50598.744 31477.77123 38214.51483 26908.34798 52420.27528 5950.441324 37323.31077 39101.47063 13129.07822 14612.75408 9738.050879 33581.47239 HOMOGENTISATE 792387.0361 939666.4521 270926.2952 439490.2689 592019.1623 563971.9031 1547912.023 600314.1187 883420.3488 594822.3489 745473.2444 472168.6662 632056.5298 739575.5804 601885.0387 556527.4811 543980.5059 726399.8092 336987.993 580350.7769 492129.6599 781245.7624 792994.2548 571143.964 803697.565 731330.3503 780021.5321 446013.5514 616381.5267 630192.7499 1080809.231 531290.7934 477113.9195 566383.951 640996.3663 710081.0862 698115.6356 879488.0644 592915.9987 627140.8777 439395.5739 559507.6679 1848804.702 535231.0014 538626.8103 874238.8619 593422.5278 549989.1126 776535.3545 500114.0192 310679.3182 555082.2385 609442.2018 742282.9853 726129.4199 657291.7503 648570.8604 744700.2542 457958.68 700183.4441 813544.7938 715221.6758 807673.0056 600376.7081 718922.1643 222485.3104 669772.3213 532631.0259 564140.9465 775006.0412 746699.5793 521485.587 788407.4952 638154.808 579165.6357 619716.1759 824087.6309 676452.9912 733190.5888 344605.9199 611942.7097 532084.8056 841543.4719 1012240.861 787606.374 722189.5775 647849.4856 879947.0029 3_4_HYDROXYPHENYL_LACTATE 27128.32976 16987.46424 24799.00341 13916.45943 21852.64643 19589.12299 32003.7958 24318.75328 30547.77941 38805.69442 39494.5149 41485.82884 28966.56269 19195.63603 18292.63129 12530.4181 17175.90504 20475.51345 2907.779247 35699.33205 35126.13686 43721.11722 53490.61443 33568.07043 54782.01591 17339.99849 39762.55424 18108.81224 18924.69899 19198.50254 34713.70691 37114.23554 26127.3992 28690.49121 44439.58555 45082.26147 58156.44725 54621.53313 32845.25251 15821.80237 22524.78469 25257.79512 35592.18449 17015.42437 21452.01746 17096.60713 9588.428415 24592.97134 15921.91368 20552.67719 24341.73818 14175.1422 18127.23058 33913.90005 11958.59081 36645.24718 24476.4615 33575.53886 16558.71004 12033.46595 16294.10327 23797.85219 19060.24251 11783.12307 25863.27293 26061.64813 27797.48182 19409.39259 25987.96563 24371.82854 22284.13508 19692.70644 35756.26847 19776.25178 36887.30127 33346.64818 55261.30685 42953.5849 38860.9765 38026.32938 44084.46616 15256.04281 19482.84816 13999.2114 17089.72336 17560.60698 9467.414057 24859.66868 SUM_Glucose_Fructose_Galactose 5192820.475 6907252.304 5048421.818 2801543.191 5756759.184 5015602.024 13284812.33 3001870.662 4468938.816 4705307.099 6432322.322 6608087.544 6199212.368 5848037.798 4500432.7 4734236.126 5201536.727 3748081.528 2138741.598 3957903.34 3047088.099 3663499.658 5987753.466 3827130.255 9050312.606 6325668.02 4500118.645 3805736.248 4417690.533 4086859.932 6375282.496 2809679.734 4331267.366 3226631.693 5955651.672 4910942.574 5402344.926 5762605.621 6061257.372 4702098.548 3754161.461 5394133.451 4088956.482 6395366.76 4459088.116 5190262.287 2976277.515 4023668.172 5769158.205 3590106.425 2572397.547 3826397.531 2522840.459 6050850.431 4206137.484 4903940.488 3214259.296 4638380.8 3464145.265 3538469.492 8390091.484 5156644.525 4911468.963 5918032.939 5787871.352 4692368.793 3936726.942 3430520.767 3781671.312 5447895.604 5461790.01 3552379.282 5124331.079 5985137.921 4176478.58 3865045.46 9097630.25 5253441.834 4998008.215 4826953.721 6234759.252 3150868.998 9176016.532 5719649.368 5344786.917 3965133.821 3958912.173 4736067.825 MELIBIOSE 72642.25339 109686.8058 78113.49234 50222.27891 94457.60555 78544.59876 219812.9153 52751.49147 86552.5885 67702.03661 66263.79058 92115.73533 86768.44503 114223.214 63177.69824 69296.076 78063.32158 73462.3596 31949.62128 59027.21624 45617.70371 51701.84928 101090.5474 58862.77416 133970.2114 89720.61627 81160.17652 67165.56269 70411.57822 60793.62836 100777.602 43846.11268 82737.62165 48131.70142 91039.86015 72064.97149 82795.34956 78983.97172 63505.09338 70061.74432 55176.4636 94296.89272 162302.7182 55605.2665 59538.62544 53281.01654 56409.83547 72683.28458 89784.29933 59766.73908 43278.20795 77104.67224 47718.5469 102166.7446 68671.79078 85571.43555 51705.45451 65216.75745 42227.93133 61369.61302 139192.1243 68849.67363 105485.9315 82299.71344 92021.28625 68258.43676 57744.5387 53316.91221 55813.95718 85673.72496 75517.0458 66263.6742 74688.71609 83516.25721 69858.54986 56450.95882 176447.2577 84494.54779 90189.86043 76091.34219 88237.71793 54382.07093 108575.1073 99261.56603 103889.6481 66070.08354 72491.3095 71280.78045 URATE 296033.5981 179978.208 371442.0406 122474.3569 205919.7451 144477.5499 544063.4439 188205.1486 239136.9275 201865.4953 209086.2686 268172.7609 254037.2075 321234.7576 215222.8063 185183.796 181626.3292 230352.4284 87827.51467 284966.9141 287549.6119 261827.9333 265379.3284 228102.2292 588845.2006 366006.299 304732.1367 269448.7899 181400.576 240861.4219 281818.3189 228726.439 230668.4708 216043.4246 295926.6476 253043.4046 312732.2428 219274.5588 341399.9023 173941.0023 181622.755 145291.3103 102821.8663 222597.1796 189793.4198 219357.5824 131799.2842 214753.7278 239275.1599 261266.3582 379249.3133 195003.0058 215165.3283 249956.3431 194568.2954 348283.7189 329116.0851 267895.8173 235967.2449 199901.4324 414669.026 236680.6714 176896.7137 286276.7668 255696.4932 344828.4538 208477.2156 178320.2384 209403.2401 258678.8029 268367.7881 343421.072 363155.1019 299987.2435 253120.7779 411418.3771 432775.912 368237.8578 227674.096 249363.0165 296617.1158 138300.4143 354784.2274 291096.6197 204027.4724 242176.7036 236147.9595 336740.2547 N_PAI_METHYL_L_HISTIDINE 33628.6192 16988.30695 31481.55139 7337.800226 13059.80038 12911.09645 22002.60961 19829.49842 39852.49276 20337.92418 30932.19742 29976.84645 17027.32869 6267.874738 9711.023062 11065.46409 8330.748653 13495.09329 5461.73442 25131.75617 29671.79853 27490.10187 33613.77815 16784.5798 52777.02341 26763.99003 27558.24298 13472.15942 12705.94949 15324.07967 29688.33171 12102.44763 23185.04402 19529.9067 22117.49852 16741.56298 16675.15509 21809.45422 8379.221376 8527.978703 7949.924009 7959.447257 4134.754337 11112.11387 16040.72098 16517.06113 8182.060734 15442.01395 14742.89716 27171.38784 34246.85906 22786.22022 22439.11528 35624.76533 26775.24145 25295.45172 12376.18086 9559.469689 6899.400155 22283.85466 10267.82785 8536.18611 5956.325783 10237.85675 15452.15194 26392.11282 15672.7942 10807.34628 12832.99927 12759.08483 15016.40428 16001.37233 39566.28368 21905.87856 13567.82513 19802.83755 29379.63975 27543.58328 16840.04829 17259.07034 16546.85319 12025.51488 13945.426 15930.22878 27717.56112 15473.00043 11361.05936 33320.45421 BIOTIN 101452.2729 22037.33179 78958.24508 30364.03632 17973.76377 15805.19025 57008.43008 18333.16338 71981.70961 35067.60992 33974.77135 127262.0556 56167.72942 33690.66016 33423.98635 42635.50542 21494.56855 20243.37762 26872.51711 43562.47629 64364.86186 25657.75461 41004.63553 25177.11866 140390.1266 30158.74799 55122.85839 60955.48047 53258.16701 32037.28545 62575.16989 45281.94549 77199.87472 30864.99594 87037.25934 40181.67471 43234.09104 33009.25104 78934.01813 54760.57889 28394.13337 17404.81384 27682.81016 14237.97533 71122.20464 101710.3238 24546.26753 42510.26407 25652.40391 29727.97052 67739.99775 38156.00193 30975.57626 39900.21653 48909.04709 73611.22286 13476.38577 41036.33312 28981.15324 88696.00789 48661.06778 42681.66431 61351.84516 33998.69556 28303.20639 74625.84319 15228.56542 14997.39416 19892.14822 72369.80418 36817.41426 25235.4243 33119.09983 69974.24938 22471.07586 84224.67149 36841.70127 122306.93 33032.98645 21335.72678 43343.99439 39128.24438 49215.30999 33309.14346 84608.68016 28735.57223 51125.30875 30197.92268 MYO_INOSITOL 355221.7295 563807.2893 489873.975 153333.4252 385328.797 236509.2052 817824.1795 194365.6689 289677.4812 378238.1679 383922.7604 436330.4354 457363.2729 377847.6173 281839.4772 168584.6224 329321.278 250938.3996 100870.2904 264474.321 161011.5402 197919.3671 398474.1143 191621.2143 586210.5252 381693.0748 333079.3779 259943.8341 185724.3836 274675.6231 389151.4678 229138.9391 227849.3241 241367.491 396670.7226 240451.3337 366764.611 335592.2162 376389.2182 231155.137 290456.1996 255769.5929 209594.4605 407327.9027 324861.6051 495511.1085 209666.7035 240207.5578 304449.9312 125634.4061 179162.5407 212768.3888 188929.7504 289416.5264 261321.6458 279379.2558 173263.9622 273724.3257 214237.6689 232870.2897 629178.294 348424.3885 295429.4852 368861.1303 379315.2286 446963.93 256528.7239 180995.045 265545.0065 323864.2606 299854.1751 219657.1662 284289.1173 376047.8016 181041.4903 343937.5038 602265.8845 310520.6862 353563.577 369700.1827 387858.5238 157043.3824 576271.6007 457609.1505 375343.8745 282688.7701 221801.7254 229726.7099 L_GLUTAMINE 928585.2449 807786.2885 651725.5971 563587.6995 849248.3074 779080.7458 1739693.911 1285002.941 1140085.851 1410287.64 1047371.13 1068002.434 939121.9564 1108302.623 679051.7292 879792.5517 1062428.6 886041.7107 377242.9716 1031052.713 712295.913 1033833.767 945799.4743 697312.7421 1333176.113 1119389.518 1583784.51 773857.0933 972965.7337 682808.3105 1646363.125 764818.0422 876642.5498 760856.2178 758143.9161 1268421.617 1157107.649 1092813.919 315480.8475 542399.1173 668818.9019 376334.6234 703929.6963 1036847.441 710634.8014 1047220.241 632024.1103 1008668.74 1194791.904 791906.5515 501431.1353 721485.2974 723171.1692 1191019.847 681861.7491 1027056.704 867024.7514 1065080.931 802945.957 794110.3994 750898.1045 705881.4991 686757.6044 733578.9549 1136980.004 744092.8973 1014255.092 736182.194 926041.2618 917847.124 1405776.348 1149663.227 1548362.648 552508.4164 1117703.213 853841.1312 2399833.036 1846661.698 1364732.708 949037.216 1368010.916 492781.0275 1646472.895 1443857.364 826488.7438 911785.9717 684010.4288 1359934.832 L_SERINE 28542.05737 22037.94467 60130.80409 13326.26037 20947.00204 22037.48013 78009.25226 18332.91366 23174.33911 33896.5403 32313.21637 46570.42772 29553.09034 26246.03093 31391.03212 17248.61703 54510.26401 33040.27748 10814.08834 23198.42174 20508.63101 12304.81279 23102.9802 11749.11873 27655.20747 21486.92462 32677.00856 17668.21248 21357.0381 14688.2042 33800.34876 24608.24061 13887.49228 17600.70615 30309.17223 27263.8688 38496.09952 36938.6615 9217.01488 15933.95743 19496.24221 8490.324999 0 24307.7491 22418.34344 69545.42383 28125.60446 39653.67154 36268.22667 14630.70557 23083.00707 16427.40973 18126.99564 22799.79084 14279.81504 23998.36007 28327.27046 24948.30372 13798.45493 19832.19782 15401.8349 12674.94301 17273.34477 18737.53064 41314.23067 51596.7833 24248.73379 18967.84681 31441.3122 31499.18974 22766.45187 18051.84726 33411.74906 6997.72954 16111.5403 19575.25452 37307.4284 37382.14447 29470.071 27048.55277 24573.72715 11307.20715 47168.31642 56961.75018 30844.25079 24068.82491 21369.2957 57009.99345 CITRULLINE 33628.33627 18363.83029 32392.55969 17037.55078 42672.21874 18031.27339 65009.12871 38537.05772 77951.64762 78078.42023 46678.48651 77080.00831 54995.94777 55236.01382 22583.77456 34012.50024 37231.93735 27921.5253 11688.40329 37375.7201 36871.50037 45293.7913 44332.43323 35061.51228 69878.34094 25256.63446 36615.03601 28047.9188 27304.81095 19199.1394 44305.0345 21984.94753 23773.04374 14949.47363 27032.74878 32048.48376 34380.84902 41261.5638 21451.09307 45558.80854 28392.45941 8914.878438 0 22918.09749 28409.91923 37090.70252 16363.31088 27452.20415 39511.88742 28564.63337 26440.94461 34179.79455 17599.70918 80655.4377 21419.69278 39240.29629 26952.72565 45468.86292 30013.39229 26964.46961 29910.95446 26901.57456 23825.20374 26271.7193 42941.88434 54005.09317 42877.23085 29553.68417 38074.91923 52034.27932 35362.94663 42261.00714 60669.45254 17037.72504 44098.56223 25493.5146 56894.659 67545.41927 32385.22785 36783.62654 36923.59141 24948.70478 66442.63266 33308.66017 33343.75254 35121.05004 29484.65405 43994.35596 XANTHINE 9749.113835 5050.173989 22876.93603 7506.488848 10473.77072 1780.866507 18002.0517 2244.752288 16854.09677 4441.576619 8976.738378 9367.461673 7632.795178 4309.253763 11178.94957 8136.370652 12033.40658 5351.276256 4587.69287 9923.87659 7745.230319 9032.642408 7805.182433 4755.699407 19000.17228 3769.898537 12992.45544 5300.316337 6623.297297 3585.423656 8906.613835 6252.930151 6826.154051 7354.056168 12901.03692 3706.947208 4220.334609 11003.08368 13155.23159 9874.925403 5205.228426 5730.887028 29659.16391 3472.535586 6957.418042 8113.644062 11249.91755 3812.660334 6782.284737 4179.930335 5791.838235 5299.10453 10823.89456 11400.3472 11780.83699 12648.0776 2200.226248 9093.002271 2414.870644 9631.103143 3906.262744 1164.04696 10721.18763 8306.531717 5692.960938 19332.51464 7688.271497 10145.28523 4170.9746 11462.97869 11625.96053 8821.355379 15534.17723 9432.263203 8479.758055 15250.72129 13990.4121 15902.20598 7124.588012 6790.754211 8026.255811 4038.474382 9843.568442 17378.02864 8752.741996 4666.665356 10549.19403 4816.130771 URIDINE 213078.3767 54175.01157 174450.8595 54823.83016 35042.42256 25155.11086 102516.0801 34047.30342 142560.3856 66628.87623 57452.83087 255459.7565 105095.4347 62680.05473 66396.14648 68673.84651 38669.06632 48164.66997 50030.59914 76813.979 144873.8356 59693.59523 64631.374 44013.2944 257769.004 69741.55042 90163.70826 119482.3925 111922.2438 66387.87694 133371.4015 85316.05951 146632.2303 80779.42908 191280.4233 69122.66495 79468.21982 54229.48385 157029.9911 94708.75096 38237.7492 31626.45088 55370.23951 32991.57962 147269.3366 179948.9377 40653.90234 88262.88791 61329.03126 66422.12992 131366.4187 75782.08457 61423.45491 72675.29928 100317.0722 158247.9412 31353.17815 74844.87226 64516.49486 167142.9285 102679.2097 72429.7133 119723.2415 76497.03278 51401.23226 141630.4546 43172.49521 32420.05156 39784.51058 128690.683 55710.21646 53750.64999 69169.09344 144817.0077 37734.8526 162985.4134 87674.04808 257074.7389 71571.46163 41255.91205 95640.76154 85795.42551 90638.56204 52135.77747 150044.6609 64593.43181 94404.18079 66122.99866 L_ASPARAGINE 74323.94309 77821.21919 87090.56667 33400.20633 79909.08235 83700.05723 170264.062 66410.66804 83213.41899 82754.31219 72782.53293 107190.4514 94922.47843 70122.78829 96545.20289 38402.20322 86497.10967 94234.64317 25342.26544 91358.47967 48544.09892 69118.45597 87000.23828 44665.80193 104183.9081 61067.84003 83664.88558 44281.30762 45957.81152 36547.52589 91804.00257 63235.25687 57668.07995 61860.88963 64304.93593 75937.46485 78633.30208 105511.0246 28824.65464 43984.9304 82338.49866 34385.74718 39546.87166 66672.68325 50925.04039 64619.08938 59827.98611 76256.5786 81087.43505 55968.25463 47425.69768 57231.15126 50686.78067 76379.70116 33914.82134 67292.21658 60230.78052 71810.57757 32773.24445 45573.55348 36830.35492 47465.09493 22038.4054 52832.34602 118083.7902 75283.84401 89600.39843 69143.16877 90374.01546 82137.96313 90583.24821 94781.09833 101701.77 23883.55959 56387.49043 56222.31232 138971.8886 102632.981 110109.4505 76001.81942 99652.61192 34281.64385 126531.6464 143371.7368 77316.66426 77171.05019 56534.52456 212162.3452 THEOPHYLLINE 13281.94749 27776.37829 60264.09629 19737.58204 29353.39465 22706.71657 57506.2365 17586.05718 17556.22874 13324.84688 15467.41221 20541.23553 13504.4072 17628.76539 14904.83901 14645.24995 15221.34786 8958.175447 7209.471208 6960.132975 8290.64959 5236.276451 8949.803141 4289.53369 9922.417872 19601.84955 20866.60517 9717.516864 15950.40657 5667.27944 14159.41399 11900.1018 17417.65081 13743.67299 22936.9461 15306.60152 20793.29119 76233.09394 71393.76473 41069.2733 31799.66445 36084.20886 15818.74866 4514.296262 4058.794844 6085.039639 2556.760659 3050.25551 5307.566967 9986.037133 8142.513566 3179.515772 6160.221251 8834.715056 8567.924767 6810.19113 4400.314822 3963.650291 8279.556494 24067.52686 19867.6463 12028.32699 21442.87221 13522.56303 5205.017672 3397.997448 2957.084432 3749.348541 2780.602145 3987.352271 16954.2395 12719.24318 21981.89905 14299.50292 12295.36619 15022.91038 9327.69362 22297.14218 12630.83328 15788.4025 15683.59447 13462.54964 17431.20077 17861.72944 19172.69944 17192.71448 19476.32744 31760.5133 NALPHA_ACETYL_L_LYSINE 6075.572295 2065.851425 5216.445017 4807.611641 8146.376398 4897.382895 16501.45657 12533.92863 11411.10926 13090.68756 14086.07065 8095.982595 6752.219928 14049.67146 5081.330435 12042.04579 8948.024206 8725.457244 3277.11356 6444.089672 5941.653622 10734.36672 9573.999633 7007.911551 10555.65127 5277.505708 11614.63198 8392.290373 7713.462492 7427.688431 14387.6011 6252.795523 5360.841704 1326.179531 8396.535607 8609.888526 9984.914433 7466.378211 24970.41303 1122.149763 8517.617803 7004.547344 27682.81016 9375.498422 4239.775747 6085.233046 4474.352485 5337.85171 9140.809776 13817.52046 4658.659496 7153.866275 8271.833947 10687.58178 5711.711568 7621.022223 4950.509058 5012.598959 26908.50104 7550.994228 12276.8843 7631.027269 17273.146 7920.118437 11711.39833 5377.306547 8189.215888 4955.907815 9518.676271 7675.573699 13078.56906 6564.737545 12895.93268 10343.83627 10599.76832 7852.905688 16788.5879 13443.37271 14249.50025 7668.044537 14509.77279 2961.521924 9022.923176 6275.544669 2083.94976 8104.823024 4968.689836 7028.725726 N_ACETYL_DL_METHIONINE 6075.85522 7744.63035 5601.256284 9617.82062 7176.412999 9349.474873 17000.84835 2993.169532 11060.51199 8773.279422 11600.23654 11240.87362 8024.357901 8618.180686 8130.045792 12312.76034 10284.99692 9772.611506 5574.95598 11083.53316 2618.099871 7723.354862 9366.073055 6900.186179 13510.91658 16209.16731 5905.464479 5521.3164 10002.49839 8153.599034 10047.93045 2420.375091 3295.288556 13261.15157 9010.608712 7294.570368 11631.87344 13557.27261 24885.90662 3590.946647 3028.54248 8914.665931 55364.96043 7639.578289 6281.134976 15647.79047 2556.760659 8960.061938 9140.760575 12076.13793 4868.459686 6888.906627 11791.65831 14249.69689 1784.984326 5513.045366 9641.502521 5595.624874 2069.889123 8579.646222 13839.17337 7501.712697 15487.44092 6761.104231 6180.795639 6136.177487 8871.253297 5844.648494 5561.489817 6379.717061 4359.765511 5333.904882 11723.37954 13234.76567 7207.369864 3869.557088 1865.398656 5082.464176 9229.546765 2942.65764 7100.43943 6461.475153 11689.35301 12551.08934 10003.22313 12279.95416 9467.323785 12625.47852 D_PANTOTHENIC ACID 10455.52967 3672.735413 1349.644006 2698.989797 2974.101321 4674.737437 6500.43726 11598.40707 18609.30952 17765.99442 19886.30414 18332.39176 18200.71056 7834.680002 4516.754912 4556.6934 3908.324916 4420.908173 3495.345986 1031.054348 5017.842727 3403.579693 5619.470184 1678.445533 6966.483251 0 9449.058503 5300.390041 2432.880435 2428.809233 4567.476686 5849.382846 7061.416782 4822.236936 9830.056294 6456.907571 11734.44983 4715.607291 3519.319957 2693.03211 3217.700048 2122.590104 11863.40161 2430.77491 2319.182345 5505.590338 2812.394063 4384.646863 7371.620787 5341.174945 2266.371483 2914.556124 1935.96801 3990.021653 1784.924757 5837.399448 7975.82015 6528.520805 2414.870644 4456.912233 3125.025093 6725.091504 2978.162892 6567.833124 3903.763254 2441.250646 4731.285749 3087.545098 4063.759309 7575.857873 5812.778189 3282.129151 5568.698201 6388.524995 6359.889288 6828.326306 11658.7416 7541.406873 10687.12519 4810.012123 9631.449278 2871.763407 10253.5831 9654.684106 9169.47631 8596.029387 6491.943647 14838.42098 XANTHURENIC ACID 13705.81585 13773.61966 18558.37925 8012.667303 12801.29451 11352.68968 22002.19241 14591.13959 12816.07627 16831.38553 14914.86637 15523.11119 10177.23441 12144.71818 8920.57211 12042.1544 16044.63364 8957.74837 4915.506297 18301.08564 14835.89927 12567.41298 11655.48812 5967.885865 22378.05114 8293.160354 19687.04954 10600.89064 13787.82614 7633.168861 16215.38441 9480.197911 12004.40853 7474.032727 14949.10912 10044.8899 16675.80779 19648.10143 10055.19988 10547.78087 15251.90633 8596.436795 19772.77594 12848.26578 11305.03035 18256.81123 10482.63338 17062.38266 11499.72843 9056.83219 10828.1913 8213.881712 7655.800075 15105.08197 12494.71158 16052.7132 9900.880442 13406.63929 8107.267208 13259.44311 10267.79061 12804.1281 5658.559188 10527.47331 10247.83994 17188.73286 9166.96174 9483.628992 10266.79202 11861.99169 20345.73404 10667.60437 16998.89055 12626.27187 13567.89588 16843.84044 16787.5763 23936.5285 11010.81535 14911.82982 12781.38029 5922.804252 30350.93996 19791.78022 18339.36991 14122.6952 12442.4331 12755.83558 4_HYDROXY_2_QUINOLINECARBOXYLIC_ACID 24161.25121 11477.78655 33471.80195 16362.23334 19706.29447 18698.28114 46544.93336 48264.8587 25105.78792 20454.86731 26376.01013 34459.06587 25541.18898 18020.90794 24615.63597 25060.18453 11930.53876 19079.55366 7552.067495 19460.35511 24435.48958 26180.63958 19356.55098 16224.09177 46652.73776 21110.33734 18109.8907 24072.38673 19735.28321 17550.46883 22837.61208 24507.23599 17654.09182 23146.74534 29386.72986 27742.92093 29415.27421 12771.07577 15920.00608 8752.476061 10789.18258 5497.567934 6084.578521 9028.592523 15267.17648 29266.68641 10482.42007 19783.68184 15332.97124 30074.16998 22746.53401 23448.64144 23671.21239 19949.01448 15707.68337 30321.31661 17051.3404 19585.4457 24493.34258 22284.2265 21204.07482 28195.19507 17273.04661 26850.75902 36760.70872 31339.91215 26318.84092 20291.04888 24169.76705 32097.05223 38753.7137 21334.52411 32092.43116 23579.56652 10287.21412 26274.63915 48032.53689 24919.18639 28335.64235 33499.77683 27066.30671 10768.77584 17637.47422 27032.87385 18340.13494 18542.77382 21098.83942 30976.72032 GLYCOCHOLATE 1695.567764 2295.450057 1754.56536 410.4922128 1422.35407 1113.041567 2000.070356 2619.02334 934.0705156 701.2297163 0 1873.411949 2739.926677 2350.502053 1806.701965 280.1715126 1028.506557 3024.754257 327.7040652 5670.798912 3708.902007 7592.426108 8116.881288 8951.719881 6122.242509 15832.13972 32677.46843 0 1892.280436 23131.5165 12788.38598 2218.70241 0 0 819.1742055 1674.00864 617.5881583 304.8885835 0 321.1573987 1514.239656 0 0 694.5071172 966.3259772 4925.754222 3068.027466 4956.569771 2948.648315 5340.94244 1175.155584 3179.427349 1759.970918 13110.07115 0 1621.499847 2200.226248 11191.17194 1724.850039 1782.742583 1562.512547 3362.394683 0 3863.423665 5855.916293 593.8257587 3843.96305 3087.397891 5561.1686 996.8255929 5813.182342 2871.897239 2344.715032 0 3815.961872 2048.551066 21918.4342 1311.541885 11010.97747 66773.26002 3827.886329 538.4612543 4101.173175 6275.544669 1250.272488 3683.801832 541.0028266 2342.908575 ALPHA_KETOGLUTARIC ACID 768197.507 895258.5163 163891.9416 648000.8118 740441.389 634312.1616 1532640.657 660029.1427 770239.6798 652714.284 682045.455 430537.0811 540757.8195 797215.1492 559049.3985 815140.791 580638.5061 801291.1613 473227.7016 680716.7141 606258.9955 742089.2019 638144.4448 450515.5326 640460.3605 778607.8368 771864.1525 511169.8515 642205.8865 574718.6643 1065342.82 599554.7446 664069.4136 589458.1785 593595.7974 544733.7713 632770.5728 1005412.139 549825.732 537080.4844 513035.2514 484184.8306 5169794.43 635219.1332 516874.8829 932592.2 703237.6505 613304.6124 793656.1963 630149.8385 317980.482 797897.5628 766105.3499 842698.0231 913225.9093 819695.3534 712798.6057 696768.4125 701435.5501 737918.2044 506391.8202 711946.8854 1097234.314 574312.8183 805551.7639 137836.6438 737634.6174 624650.6514 657746.6853 662908.5906 830768.0009 862179.8041 751374.0841 669844.3018 890676.9139 747006.0967 901969.6842 775710.8557 739751.6347 297117.2937 657517.5248 547409.5841 918734.6515 1002840.54 904040.76 625865.3817 796954.9295 827066.4486 MANNITOL 6275805.796 7069002.587 6078356.511 3020434.478 5264713.69 4104259.041 13272414.07 4245786.133 7439539.606 4829295.237 5148863.703 5592726.999 4751766.148 6526772.688 5779366.455 3919935.812 4695395.728 6190981.575 2248870.724 5470193.909 3749073.254 4492032.544 5141740.203 3496506.048 7491484.674 7258734.388 5838305.161 3567713.149 4120714.288 4403239.985 7038490.034 3917126.896 4510009.857 4683977.791 4386527.923 4633598.887 5489615.1 8042437.482 6175141.752 5236620.466 3968025.408 4416623.189 10290002.96 3020061.186 4446577.162 8176158.876 4450789.459 5174053.199 6032423.544 4510658.163 3521232.735 4013044.869 4909789.05 6002770.247 5527658.21 5431831.194 5580686.779 5501067.999 3586491.626 5990091.194 7287007.424 4375905.411 3525300.999 3720190.477 7448813.896 3925736.907 5297415.74 3954051.526 5275716.082 5954279.516 6326890.545 5414296.233 6989660.479 4954209.219 4225849.577 6162141.61 8103246.238 6099695.701 5339128.793 4632218.266 5074080.028 4387885.271 8065566.526 7865585.034 6756337.461 5243218.23 4562533.473 7496088.488 D_SORBITOL 23737.9487 33057.07022 39681.2454 14338.13877 31679.90435 20033.78244 74507.50205 17210.03807 23174.22193 43948.53976 25134.59093 35998.85468 28378.85938 34475.14136 25971.11464 17900.01543 29208.86542 19777.74709 9503.253848 15465.42812 17454.10835 19896.84572 29971.39905 22565.56371 44966.36987 35811.70878 33465.34984 21864.5235 18924.78921 20354.92398 44305.72043 17145.03877 22596.57298 16396.35393 20273.8098 26785.4951 25734.44304 30847.37368 46084.06771 18178.21951 24606.93923 28229.81087 15818.74866 32468.2367 20871.86714 23181.84018 14062.48226 20017.49265 32729.9963 19042.90807 11835.0053 23847.34094 14958.95989 35055.52313 20348.82132 25295.07293 24202.1216 30310.18913 20353.56433 20500.85178 49998.46469 34919.76862 21441.58016 33610.83178 25374.40687 24281.50301 28092.89421 17424.09266 23099.363 28807.39471 34878.04325 21745.9199 30481.29541 33771.20319 16111.39881 17982.55316 49896.92394 22952.99519 26877.90181 27332.75832 29141.94102 14537.94473 34863.77032 32340.69472 24591.84512 30455.20432 16770.90708 40087.85769 HYPOTAURINE 2826.182044 5968.568518 10595.67668 3205.055662 2973.820829 1113.041567 4500.533784 1870.730957 5617.641661 3740.307896 722.6288702 4817.651243 5480.049298 2742.252395 3387.566184 2928.876211 5553.96973 2559.473153 1529.194502 3093.163043 1527.224924 1309.069113 2497.619481 1864.942938 4855.599583 2638.752854 7087.582219 4638.016331 3784.876643 2660.105099 3653.966106 2420.476062 3295.327832 2170.119275 3686.283925 3587.263991 3294.055429 2357.803646 502.7599938 1795.379705 1514.27124 424.482603 1622.135721 1041.760676 1546.121563 4056.822031 1278.38033 2859.61454 2358.918652 1625.633952 2770.009591 1854.717534 2815.924102 2850.015466 5355.131686 2270.099785 3025.311091 2098.364191 -5.60314563 4234.027578 2232.123535 3362.653658 2382.530313 1738.569659 3903.600407 5014.517619 2661.375989 3087.729106 4064.044836 4485.715168 2906.51034 1230.901127 5275.608822 1521.234516 -896.3454133 3641.936083 2798.097984 2951.14706 647.6505186 2688.026547 1605.296494 2153.845017 5331.969977 5310.076258 2917.627031 3929.650903 2164.011306 7028.63885 L_THREONINE 358890.2727 505946.2889 300810.8249 235317.1368 414650.5027 338140.8394 824568.597 420912.4052 439250.2224 373909.3216 386744.4087 409744.9516 321942.4459 518664.3793 448287.2091 332299.7498 488334.1923 502815.7864 186183.0624 368085.6279 245658.8854 291653.5211 330298.3683 210925.2673 370068.2758 400694.3472 501556.3827 233215.5035 251677.2226 194767.0409 429553.0852 279261.0626 247619.0917 262454.518 328283.1744 302655.5102 384251.7547 617743.6372 120913.5129 274465.04 358875.7775 205041.7436 353944.1714 361486.5508 274822.076 395968.7984 235982.9508 368636.9562 431091.4488 205288.1059 174153.4056 225324.1467 205740.5122 396008.7693 188130.3189 380565.4999 293179.5051 334352.0867 147993.5609 199889.9052 230358.8064 157785.5317 176007.6876 194715.3859 742729.6081 333611.3687 515115.0785 337439.0134 478630.4259 412284.3208 455209.4882 355711.1189 423256.0973 108001.914 242524.83 274046.6507 692056.7538 493153.5366 399309.2109 240570.7514 383173.6861 176794.5389 777232.6451 775993.6643 472650.1543 401568.0866 246290.115 771465.97 TAURINE 73471.77387 86770.81607 89988.67254 23953.75611 65690.46105 21370.39809 73509.88665 129828.4787 283004.0051 69894.35132 86727.9899 145594.3357 104510.6053 51710.19537 37263.11498 44263.37691 67469.96148 48397.31052 21518.37695 37633.48369 36652.26963 28537.70666 81796.06558 31890.99415 92045.24383 131559.9861 141340.9843 46157.21011 37847.99956 39670.55081 50242.85327 48406.99697 44485.19759 25558.66848 59390.02739 70791.76494 106845.053 84880.93124 25305.58636 32765.15535 27255.90321 24834.30422 39546.87166 35070.75523 44257.72976 54765.79192 23010.24866 44036.98236 44524.63876 26938.3794 36345.8554 12718.06309 19711.67428 44745.24282 28202.39494 95344.19099 39604.07247 41734.94491 16904.03694 40779.89727 43973.56739 51219.74957 48245.34435 32646.47472 59206.75033 64891.82167 52337.23654 32199.24187 32298.89176 38876.16486 50378.70426 36926.89687 87340.53713 29815.33347 30105.19276 61001.32794 103995.9751 88201.75257 42748.50076 43008.22646 50013.63897 16512.8118 106839.7188 102339.6515 57515.94232 44944.23472 39222.65979 75363.58089 L_METHIONINE 35041.7338 31217.90627 53650.12561 11302.13764 25990.81172 24709.52279 51508.11144 28060.96436 32303.75382 25714.61678 23615.44705 51920.1209 32293.14765 34085.48279 35004.81289 14319.95804 29003.85058 34207.32394 9503.417891 36860.06389 26834.57714 24872.31314 35799.21256 23871.63682 53622.60276 34303.7871 42126.9868 16784.80186 23251.75448 13069.30682 38827.78176 28037.34934 22948.87794 25317.54858 39733.50287 40180.0385 56203.64848 40868.46538 13909.69316 24238.33752 22146.21688 13160.97951 15818.74866 23613.24198 20292.84552 24920.38149 21220.8575 43275.50004 40986.06397 18346.44031 22915.49187 21461.68725 21295.53064 35340.19178 7853.931036 49617.78708 25577.63014 34740.15122 16214.13147 26073.15409 22991.2188 21211.81972 17273.34477 26851.24252 41314.77349 55489.72913 41396.76428 20069.50316 28660.10331 30703.82505 39722.30798 33234.26195 41325.60244 10952.88851 13991.88378 29134.72904 61091.80598 48200.90143 34975.88396 37575.6873 35934.68163 18307.68265 46754.40077 58410.75829 47512.92783 30699.25019 15149.29782 76274.55997 CREATINE 169848.3724 247602.5217 406476.6961 94053.14312 265079.0569 218530.5497 426494.5307 87173.14168 116822.397 152300.9157 120107.9483 157497.0176 173985.8039 266580.5406 317363.0764 264890.8483 361579.3596 376541.3463 90961.52255 127552.3307 63561.08425 138666.2349 125117.9551 63875.19032 143536.1463 91521.82014 121257.3565 55654.715 48801.19429 67149.16285 95809.07121 74997.25175 69239.36242 71190.49768 93452.99543 87734.33434 100235.9546 580912.8118 347149.8393 205149.3084 270700.0025 234730.3776 399421.4241 183251.521 208210.1958 365931.5252 195276.8857 321906.6249 292051.8529 88823.73943 71684.40658 123107.8483 82645.76982 99618.28165 92206.66517 138090.6094 115424.7476 168778.4065 121105.0842 171034.9691 172984.9989 112395.2454 129838.6343 131710.2248 255581.5808 213877.3085 171228.3806 112694.7815 179919.081 158973.0435 208541.6724 217777.9725 324157.7335 144028.793 142970.1261 170078.7157 250896.3526 202644.7967 123834.3585 131173.7356 160448.9893 63538.6676 152422.6089 175733.8548 84559.00887 135199.6951 63066.4897 253306.6146 L_TYROSINE 40127.58831 26169.26447 10021.53043 14338.50469 23986.78168 15805.15311 47074.49292 40407.72625 36341.48137 42077.2156 45373.0508 29465.42488 37968.68439 41132.34782 37488.95272 32710.19218 36409.13211 33505.63624 16047.97103 51294.82476 41233.61676 41628.31041 44139.89771 37299.16996 59322.65445 48627.87934 58465.68817 31723.37345 31900.49737 23193.93441 59834.25707 20875.91607 26126.45658 17189.83402 31743.00046 28460.26199 30469.10238 42833.36732 15585.50388 20197.90934 35205.89038 18890.94567 71184.36898 45835.49966 23578.32159 39553.07194 20779.11737 39175.71717 59267.83113 29492.90829 15556.99053 24137.49148 26766.78262 41441.25271 24989.54229 69724.60163 36991.28085 41735.25615 21688.95628 10884.99017 23884.12036 26703.16441 13103.91672 29169.30316 77101.87554 23294.79755 44650.98808 33963.84251 48554.64281 29196.28831 56192.37159 54774.72358 56419.681 14907.99672 37313.19935 19310.70463 85808.18253 60659.37299 45312.09059 31237.61479 45938.03582 15828.48999 54547.27996 69996.45977 30008.62616 37330.65904 16230.0848 46809.04266 D_TRYPTOPHAN 258574.0369 170333.4567 267038.0936 96656.18761 174624.1797 127323.5606 295534.6346 170600.6744 226474.8234 203963.4894 276759.0545 233381.8359 176046.3061 185697.3756 187218.6621 133112.7617 148927.5092 147514.571 70237.75883 213684.5942 160140.078 149763.3168 189402.3592 136889.9983 277416.2537 185847.4937 259072.527 147308.611 162212.4789 117274.1833 194584.7654 151481.3256 201014.9585 108739.5197 302662.0078 174830.6018 214314.7364 388247.536 135074.0967 131062.5687 252504.6345 134355.1368 158176.2686 160431.1441 149576.974 182569.3695 154555.7766 214089.4269 259038.2379 123547.9866 187016.9589 112608.8229 83422.47468 197790.8356 102278.9764 362239.6566 181380.8071 258344.4398 94182.43037 152650.5176 154464.5204 125196.9647 176915.3987 179641.819 231950.7713 330119.9456 157908.2593 183940.2499 166295.7337 173242.167 204908.3323 171515.0049 253227.7074 104356.434 127621.7737 220564.4502 434151.305 322488.7316 207587.9596 288486.2067 202652.2651 79327.87061 271520.2488 217709.8241 247581.3547 234553.907 120367.5772 306920.7193 KYNURENINE 16390.48839 10100.65442 26386.64105 4385.904161 9180.896142 9126.903705 20002.37238 24693.64864 17205.92441 21740.53964 19886.58067 23418.41972 20550.18487 11753.16394 13550.07632 10739.84634 8228.052454 16985.24513 6881.78537 9537.252715 11563.27443 11781.49095 13945.0421 18090.03052 28077.78579 13947.56785 18504.34054 14355.42264 12976.20437 6823.758771 23294.21494 14320.40958 14828.58248 12055.87397 18226.3527 11719.17789 16675.80779 19648.36371 7876.545273 5835.470857 7760.640104 4669.733647 0 9375.846082 11209.25234 13619.3311 8692.986241 12010.38107 14153.1675 12772.83819 20816.91572 6359.031544 11263.78451 17669.81056 13208.88402 18484.99003 10725.91939 20750.52491 4139.663119 10919.52607 8258.99489 8536.35876 8934.687451 8113.325077 16265.57166 33386.1267 14193.90659 7498.770686 13904.15283 15251.6977 19376.49311 10667.67284 24619.36112 6693.43187 9752.004752 15250.60735 19120.33622 25904.03282 15221.05709 25635.12642 13460.098 6641.022136 16405.71927 17861.1656 11253.56517 12279.95416 7574.039573 20565.31364 5_OXO_L_PROLINE 4521.514038 10051.62198 17950.91277 5819.74337 12413.37388 12020.73749 25754.09744 9166.488045 13342.67525 12623.03206 13533.70916 15120.98154 13699.73136 9793.17024 11517.87576 3091.848001 7816.890096 7911.525913 2748.670416 10826.07065 7417.804013 6545.826116 11239.04456 6527.658155 10133.6718 10578.96828 12401.33088 7287.879686 2973.751094 6419.044077 10961.89832 4033.924829 7296.561686 5666.216913 14335.92449 7413.65497 11940.46141 27311.25835 10893.18913 8752.326271 10031.85746 6049.895356 23729.44276 694.449174 7923.93751 6230.337131 4602.126524 5337.915331 10025.94549 7663.547913 12422.55508 7153.512583 8887.603515 17100.5208 4640.959249 10053.46139 11551.7385 9326.002552 2932.314143 13704.80339 9151.561233 8795.117391 5360.891981 11010.84448 14475.66831 16626.71389 11236.82216 9373.224147 7379.474254 9819.139603 20345.16823 9436.566321 18464.77759 9583.244397 6995.55278 10470.07248 8628.130216 10164.65478 13763.85693 9491.458599 11916.57618 5205.03561 13329.75385 5981.965781 13754.31879 6263.270453 5139.707398 13146.34206 L_ARGININE 14411.90161 9182.106667 32676.61715 10627.21427 36658.70458 17140.69155 104011.8357 29744.52857 23173.63604 34714.24507 31763.25144 37134.79447 26030.20151 5288.596934 17389.50641 12692.73822 38671.26303 27805.70975 5352.372143 42530.34668 25962.45967 34820.45204 38920.64651 26575.30462 50033.25861 27141.08052 37008.35261 25839.61335 24061.07563 11045.23159 39736.94809 4336.602136 11768.91014 13020.63518 18840.93838 30852.2502 30366.18247 26132.29095 15752.95073 11894.20331 38424.56954 8065.594471 15818.74866 17709.58383 24737.68703 39408.98324 15851.91609 34314.8337 38036.67764 12540.60477 8897.564545 14042.68448 8492.499013 21089.87667 9639.391914 35024.39669 13476.38577 49429.01179 27943.4456 25516.38867 28571.36003 25866.97166 17273.74232 36316.72397 33994.97312 27172.94777 38145.89575 23598.77804 37859.77483 33343.50837 26400.27686 14360.30775 26524.61325 7606.17258 23531.57622 19347.51957 66220.71849 28690.32753 33680.31273 31944.61597 42479.10785 9871.939409 36912.7486 34756.46003 13754.17969 21367.39482 17853.09328 62217.32571 4_HYDROXY_L_PROLINE 21759.78631 11937.13704 21865.14501 5566.499331 9310.008832 8458.484449 15001.6124 12720.3462 21067.35731 12156.00066 15744.26123 20474.42605 9590.053614 9010.51934 7904.245729 4556.6934 4936.831472 13029.65689 4697.073374 9537.252715 12217.7994 9949.056317 9782.342968 6900.590728 22167.50174 15078.65064 18110.36699 7508.990304 10273.33971 7864.541922 12789.91027 5446.07114 11062.88629 9885.674232 11672.71985 13871.60014 15028.74572 16111.19925 7038.639914 9201.320987 7949.924009 5942.827278 0 7986.831847 11401.96931 13040.70379 10227.04264 10866.53525 9730.539439 12076.13793 13682.07054 8214.235404 11615.74932 19665.10672 6425.943575 12971.78232 8800.81321 11424.75579 8624.422886 11810.87877 8258.957643 10605.56456 4169.626824 9851.63687 13337.64066 24809.09491 11532.62929 10586.49979 11763.63025 12758.95176 13563.3916 8616.581739 18171.34588 7301.87491 10599.90981 8194.318206 26115.1921 21641.34388 11334.66763 10752.32337 12843.361 7178.97425 26659.84988 22687.70215 17922.56605 15718.60361 7032.63052 21606.82353 OPHTHALMIC ACID 1299.165488 6886.809828 708.5982927 1265.12244 1939.62473 6455.49251 10501.2455 2244.877149 1755.622874 2103.923191 3590.464913 2408.758633 5088.617205 1958.555607 7000.81938 1464.682482 2468.415736 5351.548032 513.8246015 4897.508151 4363.499784 4712.561433 4995.134773 3356.859946 4011.358842 4146.737429 4371.233068 5079.574236 2433.151096 2775.743383 7308.313286 5849.483817 2706.896071 5545.395448 5119.531235 5261.671708 7411.470129 6287.476388 5865.533261 3141.914483 3217.826384 3608.084417 13843.05479 1909.923544 2971.790932 3187.503024 2045.408527 3622.178418 3685.785793 5805.835542 1426.974638 3179.250503 4575.924387 4560.024746 0 6161.699417 3300.339372 5595.936111 7589.593453 1337.084825 7589.346655 2328.050757 2978.461056 7147.034011 2927.985287 1682.566869 5914.168865 1764.416632 3850.185309 3289.341492 13563.87658 4102.661439 3370.503406 3955.209741 4452.191341 6828.630156 5129.846303 5246.386394 7124.750127 2093.818085 4322.207287 5025.518576 2460.90922 4827.342053 4263.874077 3192.841359 4057.430927 5466.786676 L_TRYPTOPHANAMIDE 47733.38723 89526.76575 62557.64092 22604.44418 86959.07969 66559.14281 71008.33849 35168.74311 23524.8778 39973.87751 25837.29192 16358.53283 26203.96033 6268.985993 70687.70427 74527.63461 54922.11284 38946.47945 29033.98646 41022.8054 31869.18528 37790.70271 62023.7309 11723.51236 27443.84786 216376.9792 277565.2395 105339.8256 111109.0883 123637.7241 200511.9141 61519.38988 62610.0898 26950.74006 42084.30594 14947.47205 54803.8015 55409.50038 27103.9758 51056.08493 62746.6196 27981.22044 289527.6713 41322.36227 39625.01195 49838.73219 73889.14584 12513.31896 39753.36853 153620.1028 134596.927 54714.05671 141940.6707 125115.7741 45335.98085 123882.2636 93234.81672 115060.5884 47262.46832 44568.63893 55574.2321 45715.38593 17785.59607 43930.28921 84418.41897 58062.84196 26177.70164 52037.82528 54950.2604 75109.05363 33182.78097 93958.64907 57219.81271 47461.50156 35614.98383 67487.52008 177674.7865 27543.91157 17164.00865 47434.84895 93912.20374 59947.54823 72594.42665 179335.5559 53349.92061 94804.59025 54640.20222 69896.62047 THIOPURINE S_METHYLETHER 11586.37972 11478.01638 28951.08289 11302.13764 8016.789029 16026.86995 22502.50204 8043.799748 17907.00178 5961.096205 5524.444492 9300.473558 6360.755178 3917.503421 2822.839928 8949.871953 9153.142016 12332.27878 3167.805964 13403.44845 10145.1552 7068.885836 11863.65781 9324.714692 25121.78071 4146.234223 16929.49746 5079.611088 14869.16146 4857.541271 9591.861093 5446.037483 10827.42718 8801.298565 12287.88646 12675.84548 10911.33102 14342.8793 17428.28606 6620.481385 7571.356199 9339.892308 0 1215.416427 4831.53314 5360.969773 3068.112791 2478.332602 6781.645117 5805.835542 12254.67571 11658.31292 10383.47601 6982.514115 9281.918497 9728.674401 6050.392725 3497.494111 6554.648891 8802.493693 17410.25815 16037.63983 10722.2809 6471.294271 6180.958486 14614.13372 9166.96174 7719.322765 6630.965908 6280.067768 5328.440629 7385.612149 20222.727 10648.64161 11234.72434 8877.219202 13990.33429 23280.83962 11658.51991 9252.279386 14324.81969 7358.760829 8613.18227 8206.239841 9169.684955 11788.91173 9467.414057 15879.32274 N_ACETYL_L_LEUCINE 22183.51321 8723.13923 7794.46864 13748.05229 17114.93602 16472.82947 16162.32651 10350.79074 21419.00918 22558.59547 22096.1649 15790.4161 34837.12968 11711.36481 19341.39632 15296.37683 25301.05535 25129.64455 14527.99483 14950.28804 8944.956128 13178.64617 16026.28748 13614.46622 29028.26996 24125.74038 14716.74066 14134.45943 12300.58971 13531.80206 19105.51722 5647.272624 13180.99712 5134.072639 20274.93748 13632.47315 21513.59315 18469.46189 164279.5452 10548.1179 7760.640104 25896.23679 80713.473 17362.67793 22032.07104 13162.93772 15851.66011 9095.224688 9360.19985 37041.13388 14269.67634 12777.95253 18831.54199 11937.01189 7496.934171 12323.45295 12788.79212 15154.97785 47779.624 18273.38106 24025.34763 11897.25298 69391.54323 12199.33291 22609.26837 10061.98702 7400.326329 20952.4475 8876.669399 14653.41938 12110.45975 25438.55482 43084.28543 52178.16621 30103.28259 22420.0803 24016.34626 16722.85663 48901.80213 10568.50434 19819.73597 7173.923463 12099.16236 12984.33282 9169.406761 25787.96522 6627.984238 26813.33047 5_HYDROXYINDOLEACETATE 4238.919411 3672.965242 5972.395717 2614.687708 5883.624722 1780.866507 8251.437528 748.2923829 5091.804341 2571.461678 4971.622123 6690.973874 11547.14876 3133.872001 4290.804116 2115.429217 7610.879873 2326.987901 3386.275341 1804.345108 10254.15168 5890.570731 1769.164497 4102.974046 6544.221973 7350.528468 5905.661565 11484.22756 8380.833725 3007.097146 10961.8221 4235.732138 5413.360107 723.3596805 2313.803636 1913.335166 8234.96681 14343.20715 4021.940132 1122.112316 1703.555145 2759.508807 8661.278131 2257.177102 966.3259772 9562.509073 1789.732461 8960.093749 4422.923271 4876.901855 6043.657289 3444.386996 3695.850826 4274.832977 2498.978057 7783.199264 6738.169939 5595.624874 4139.547991 6462.576656 8928.382401 9570.616361 5360.693205 4636.185758 2765.138497 6664.044625 3844.111077 1323.238871 2780.637836 6030.936219 6781.857461 4513.167204 6740.909001 7978.265373 847.9758055 4438.628592 13990.33429 5246.386394 5667.441893 4470.566951 7100.39822 1615.383763 4511.598465 5551.403086 4168.038616 3683.965758 2704.968997 6768.141924 L_HISTIDINE 39563.43645 46371.41601 117219.2535 10711.76969 52234.49226 38288.10988 77758.34648 50509.04911 63179.56207 65923.08269 31763.98884 76275.81599 50787.15469 44462.71599 58377.94558 19201.56321 36100.42569 45118.16198 12452.4993 49360.9742 30108.43975 30631.91143 61608.50288 39443.87457 94472.77942 47873.32095 54725.46869 25729.05804 44876.74685 27352.75773 54809.41538 48199.23438 24126.21277 30382.07219 46487.55524 57160.72847 47388.40999 64445.71499 31422.31785 23340.16085 26215.64713 31944.89252 10743.92392 29864.09575 31115.56747 47086.92824 19430.95439 36222.29315 47472.69665 38317.2358 41477.74278 36298.9854 23642.42283 52439.38102 16064.7398 46212.12333 30527.49671 29960.2413 14489.05117 42651.51097 49107.09023 21986.71442 36928.62353 42788.11495 57092.13048 90885.91478 31522.37695 26167.99167 33137.61025 42165.87228 61520.81221 32002.67619 60375.14053 14451.34715 40278.70927 57429.2251 86972.07239 62957.51215 66712.32649 59446.30369 46245.9407 12115.3932 81621.45613 98960.02879 36679.50485 47646.64836 21369.25056 95799.31936 L_ASPARTATE 2543.445955 3213.844587 2969.374462 1518.197594 2198.152178 2893.908074 7500.472438 7108.777637 2106.513092 2571.461678 3590.787527 5085.201773 2740.024649 2546.213804 5420.068211 1952.620345 2674.151371 2792.15253 734.5503851 3350.92663 3490.799827 1047.25529 1040.674784 1118.984435 2111.130254 1130.89408 1968.553855 3091.900332 1081.290218 693.9454951 3653.889891 1210.238031 706.1416782 4098.997956 1843.141962 1674.168271 2882.238383 3143.738194 670.2627672 2917.454573 1514.27124 1485.813073 4234.681369 3472.535586 1546.121563 2897.730022 3835.183651 3431.537448 2653.783483 928.9336868 1426.974638 4504.31401 2111.965102 2849.920355 2142.159899 2270.099785 2200.226248 2564.59818 2069.889123 1337.159195 669.6109882 1552.033838 3573.596694 1352.220846 1951.773063 1847.457916 2365.667546 3308.317986 1283.407 2791.095027 3390.605408 1230.901127 3223.983169 -9.23749142 1695.951611 2048.589047 1865.398656 4918.541958 2914.670507 1810.915633 2716.684135 1435.896678 2050.757683 4827.342053 3751.234754 982.4127258 0 7549.372076 4_ACETAMIDOBUTANOATE 438725.6363 586062.0388 240919.1405 272429.7876 357727.0758 351715.6377 724077.7863 407064.8757 540377.4981 349365.6574 317219.7527 354085.0182 296019.2628 490077.2593 308717.2589 321548.5536 281705.6291 375771.6427 207435.6161 379036.7739 270099.7265 328573.5077 298983.2086 263518.3448 462122.4319 471576.6043 461424.2935 363961.0866 307919.6965 325168.1765 473648.6814 295295.2188 307640.1131 258960.5528 306059.4006 348941.8272 304898.3064 520679.2779 388799.468 392624.8336 266226.7227 304376.6229 1745969.638 325372.7022 313474.3733 501305.4081 348480.6331 361355.7743 402779.9969 311190.7313 206489.5791 320599.5378 407517.6686 380473.4505 396978.4293 463421.1929 389712.9632 343203.2665 397071.8881 482463.3986 377678.5872 316610.5436 436597.8848 300962.2765 530908.4371 236703.5362 400681.832 283627.1767 315708.771 366330.2285 573305.5677 410090.6725 444905.6671 373003.2004 416779.3302 355313.5025 600656.3439 471187.5764 421164.9977 257821.5071 357740.675 238986.3496 538113.0673 615481.601 558512.3757 349121.2136 367066.6264 480031.7647 3_HYDROXY_3_METHYLGLUTARATE 59486.2398 86315.67911 63469.87663 34327.55746 67303.29086 46523.02025 158014.7366 34419.70156 64958.10492 63117.61772 77198.93612 64503.28003 59693.59008 57979.70431 46520.76679 48492.66047 73845.6381 42346.90903 21628.32249 38792.15101 52580.82769 40711.37226 70349.5112 42706.87899 112944.6584 71999.43873 40945.92018 51237.9636 50825.87301 43485.72642 60749.67302 31869.9044 47311.49244 33275.14881 59593.62491 59790.08774 58880.1501 57764.15662 64685.76802 54310.23607 49876.19842 45847.37957 7910.034215 76743.03645 57204.2727 61721.64947 36561.80541 41750.34048 62804.83147 47839.23235 37098.7074 40539.00294 35197.6857 59992.51646 54977.8151 52211.48337 45928.07083 52460.07739 25528.69009 43231.62848 82811.52614 58975.25722 57773.8754 70893.97576 63110.83928 54468.1687 46722.62482 41464.49008 37644.70182 64892.33148 68302.993 45953.64206 72685.23679 54612.19221 49605.73566 47687.83497 97927.51543 77056.79259 60071.76065 58626.70809 71127.36669 31049.97784 101719.0183 78195.77234 52101.24773 48383.37595 49501.08159 67681.15861 N_METHYL_L_GLUTAMATE 33345.88311 47289.19766 10932.52746 26990.03871 19137.28832 15181.47838 36503.99582 36291.11925 22471.97278 21506.73139 27896.30621 24957.38235 25536.01024 27815.0587 16260.01622 28478.13902 28592.34498 27112.41679 15292.78347 25260.57345 23453.79314 18583.31389 24663.90555 23591.25277 31561.34445 20168.01995 34450.51365 27827.28725 19465.56965 17521.88252 42022.32505 20775.55093 29893.17394 26643.20508 24983.82228 21525.02062 24499.06061 36152.46466 48767.16013 15260.54025 17603.43475 23347.6057 150274.8129 17883.58724 23577.32189 26950.04965 20965.01078 17418.17766 30665.74567 28913.00287 12297.04474 15235.37869 15776.132 31634.88634 34092.93257 24322.0648 19801.85267 26929.87599 33290.285 27521.64406 37946.39806 23021.7921 28292.89533 16805.49647 26350.23912 11975.35952 21586.61767 12681.72614 19998.79245 28159.71589 23252.56771 38158.96187 38687.94474 33467.05782 25016.06448 19802.98947 20751.74298 38691.71666 24774.34806 20711.70781 26550.59888 15076.49583 26659.84988 32101.22053 22924.07329 20876.59828 24614.27452 26292.33661 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Standardized name KEGG ID CITRATE Citric acid C00158 N_ACETYLNEURAMINATE N-Acetylneuraminic acid C19910 L_GLUTAMIC ACID Glutamic acid C00025 N_ACETYL_D_GLUCOSAMINE N-Acetyl-D-glucosamine C00140 GLUCONIC ACID Gluconic acid C00257 QUINATE Quinic acid C00296 S_DIHYDROOROTATE 4,5-Dihydroorotic acid C00337 MALONATE Malonic acid C00383 SHIKIMATE Shikimic acid C00493 URACIL Uracil C00106 R_MALATE D-Malic acid C00497 D_GLUCURONIC ACID Glucuronic acid C00191 HYDROXYPYRUVATE Hydroxypyruvic acid C00168 3_HYDROXYBUTANOIC ACID 3R-Hydroxybutyric acid C01089 D_+_GALACTURONIC ACID Galacturonic acid C08348 MALEIC ACID Maleic acid C01384 MANDELIC ACID Mandelic acid C01984 2_HYDROXYPHENYLACETIC ACID C05852 10_HYDROXYDECANOATE 10-Hydroxydecanoic acid C02774 2_QUINOLINECARBOXYLIC ACID Quinaldic acid C06325 2_5_DIHYDROXYBENZOATE Gentisic acid C00628 2_METHYLMALEATE Citraconic acid C02226 ITACONATE Itaconic acid C00490 SUBERIC ACID Suberic acid C08278 HOMOGENTISATE Homogentisic acid C00544 3_4_HYDROXYPHENYL_LACTATE C03674 SUM_Glucose_Fructose_Galactose MELIBIOSE Melibiose C05402 URATE Uric acid C00366 N_PAI_METHYL_L_HISTIDINE 3-Methylhistidine C01152 BIOTIN Biotin C00120 MYO_INOSITOL Myo-inositol C00137 L_GLUTAMINE Glutamine C00064 L_SERINE Serine C00065 CITRULLINE Citrulline C00327 XANTHINE Xanthine C00385 URIDINE Uridine C00299 L_ASPARAGINE Asparagine C00152 THEOPHYLLINE Theophylline C07130 NALPHA_ACETYL_L_LYSINE N(2)-Acetyllysine C12989 N_ACETYL_DL_METHIONINE N-Acetylmethionine C02712 D_PANTOTHENIC ACID Pantothenic acid C00864 XANTHURENIC ACID Xanthurenic acid C02470 4_HYDROXY_2_QUINOLINECARBOXYLIC_ACID Kynurenic acid C01717 GLYCOCHOLATE Glycocholic acid C01921 ALPHA_KETOGLUTARIC ACID 2-Oxoglutaric acid C00026 MANNITOL Mannitol C00392 D_SORBITOL C00749 HYPOTAURINE Hypotaurine C00519 L_THREONINE Threonine C00188 TAURINE N-Oleoyl taurine C00245 L_METHIONINE Methionine C00073 CREATINE Creatine C00300 L_TYROSINE Tyrosine C00082 D_TRYPTOPHAN D-Tryptophan C00525 KYNURENINE Kynurenine C00328 5_OXO_L_PROLINE Pyroglutamic acid C01879 L_ARGININE Arginine C00062 4_HYDROXY_L_PROLINE cis-4-Hydroxyproline C01015 OPHTHALMIC ACID L_TRYPTOPHANAMIDE Tryptophanamide C00977 THIOPURINE S_METHYLETHER 6-Methylthiopurine C16614 N_ACETYL_L_LEUCINE N-Acetylleucine C02710 5_HYDROXYINDOLEACETATE 5-Hydroxyindoleacetic acid C05635 L_HISTIDINE Histidine C00135 L_ASPARTATE Aspartic acid C00049 4_ACETAMIDOBUTANOATE 4-Acetamidobutanoic acid C02946 3_HYDROXY_3_METHYLGLUTARATE 3-Hydroxymethylglutaric acid C03761 N_METHYL_L_GLUTAMATE N-Methyl-glutamic acid C01046 METABOLITES_END #END