#METABOLOMICS WORKBENCH amitch_20151222_9535751_mwtab.txt DATATRACK_ID:470 efahy_20160104_115042 STUDY_ID:ST000307 ANALYSIS_ID:AN000487 PROJECT_ID:PR000247 VERSION 1 CREATED_ON January 4, 2016, 11:50 am #PROJECT PR:PROJECT_TITLE CRBN's role in T cell activation PR:PROJECT_SUMMARY Targeting CRBN to alter CD8 T cell metabolism PR:INSTITUTE Moffitt Cancer Center PR:DEPARTMENT Immunology PR:LAST_NAME Burnette PR:FIRST_NAME Pearlie K. PR:ADDRESS - PR:EMAIL pearlie.burnette@moffitt.org PR:PHONE - #STUDY ST:STUDY_TITLE Targeting CRBN to alter CD8 T cell metabolism ST:STUDY_TYPE T cell activation ST:STUDY_SUMMARY The purpose of this study was to evaluate the metabolic profile of different ST:STUDY_SUMMARY treatments of T-Cells among two separate mouse genotypes. ST:INSTITUTE University of Florida ST:DEPARTMENT SECIM ST:LABORATORY Moffitt Cancer Center - Immunology ST:LAST_NAME Swearingen ST:FIRST_NAME Rebecca ST:ADDRESS - ST:EMAIL rebecca.swearingen@moffitt.org ST:PHONE - ST:NUM_GROUPS 12 ST:TOTAL_SUBJECTS 60 #SUBJECT SU:SUBJECT_TYPE Animal SU:SUBJECT_SPECIES Mus musculus SU:ANIMAL_ANIMAL_SUPPLIER WT (CRBN +/+) mice are from Jackson labs and CRBN -/- mice have been bred at SU:ANIMAL_ANIMAL_SUPPLIER Moffitt Cancer Center SU:ANIMAL_HOUSING Standard bedding + cotton pads, hepa filtered air SU:ANIMAL_LIGHT_CYCLE Dark 6pm-6am SU:ANIMAL_FEED Feed from Harlan, not sterile SU:ANIMAL_WATER autoclaved H2O SU:ANIMAL_INCLUSION_CRITERIA Animals used in this experiment were sex-matched and age matched. The ages were SU:ANIMAL_INCLUSION_CRITERIA 8-12 weeks old in both sets of experiments #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS sbs_706 CD3 + CD28 KO1 042215 Strain:CRBN -/- | Treatment:anti-CD3 & anti-CD28 stimulation Gender=M SUBJECT_SAMPLE_FACTORS sbs_707 CD3 + CD28 KO2 042215 Strain:CRBN -/- | Treatment:anti-CD3 & anti-CD28 stimulation Gender=M SUBJECT_SAMPLE_FACTORS sbs_708 CD3 + CD28 KO3 042215 Strain:CRBN -/- | Treatment:anti-CD3 & anti-CD28 stimulation Gender=M SUBJECT_SAMPLE_FACTORS sbs_709 CD3 + CD28 KO4 042215 Strain:CRBN -/- | Treatment:anti-CD3 & anti-CD28 stimulation Gender=M SUBJECT_SAMPLE_FACTORS sbs_710 CD3 + CD28 KO5 042215 Strain:CRBN -/- | Treatment:anti-CD3 & anti-CD28 stimulation Gender=M SUBJECT_SAMPLE_FACTORS sbs_711 CD3 KO1 042215 Strain:CRBN -/- | Treatment:anti-CD3 stimulation Gender=M SUBJECT_SAMPLE_FACTORS sbs_712 CD3 KO2 042215 Strain:CRBN -/- | Treatment:anti-CD3 stimulation Gender=M SUBJECT_SAMPLE_FACTORS sbs_713 CD3 KO3 042215 Strain:CRBN -/- | Treatment:anti-CD3 stimulation Gender=M SUBJECT_SAMPLE_FACTORS sbs_714 CD3 KO4 042215 Strain:CRBN -/- | Treatment:anti-CD3 stimulation Gender=M SUBJECT_SAMPLE_FACTORS sbs_715 CD3 KO5 042215 Strain:CRBN -/- | Treatment:anti-CD3 stimulation Gender=M SUBJECT_SAMPLE_FACTORS sbs_716 Naive KO1 042215 Strain:CRBN -/- | Treatment:unstimulated Gender=M SUBJECT_SAMPLE_FACTORS sbs_717 Naive KO2 042215 Strain:CRBN -/- | Treatment:unstimulated Gender=M SUBJECT_SAMPLE_FACTORS sbs_718 Naive KO3 042215 Strain:CRBN -/- | Treatment:unstimulated Gender=M SUBJECT_SAMPLE_FACTORS sbs_719 Naive KO4 042215 Strain:CRBN -/- | Treatment:unstimulated Gender=M SUBJECT_SAMPLE_FACTORS sbs_720 Naive KO5 042215 Strain:CRBN -/- | Treatment:unstimulated Gender=M SUBJECT_SAMPLE_FACTORS sbs_721 CD3 + CD28 WT1 042215 Strain:CRBN +/+ | Treatment:anti-CD3 & anti-CD28 stimulation Gender=M SUBJECT_SAMPLE_FACTORS sbs_722 CD3 + CD28 WT2 042215 Strain:CRBN +/+ | Treatment:anti-CD3 & anti-CD28 stimulation Gender=M SUBJECT_SAMPLE_FACTORS sbs_723 CD3 + CD28 WT3 042215 Strain:CRBN +/+ | Treatment:anti-CD3 & anti-CD28 stimulation Gender=M SUBJECT_SAMPLE_FACTORS sbs_724 CD3 + CD28 WT4 042215 Strain:CRBN +/+ | Treatment:anti-CD3 & anti-CD28 stimulation Gender=M SUBJECT_SAMPLE_FACTORS sbs_725 CD3 + CD28 WT5 042215 Strain:CRBN +/+ | Treatment:anti-CD3 & anti-CD28 stimulation Gender=M SUBJECT_SAMPLE_FACTORS sbs_726 CD3 WT1 042215 Strain:CRBN +/+ | Treatment:anti-CD3 stimulation Gender=M SUBJECT_SAMPLE_FACTORS sbs_727 CD3 WT2 042215 Strain:CRBN +/+ | Treatment:anti-CD3 stimulation Gender=M SUBJECT_SAMPLE_FACTORS sbs_728 CD3 WT3 042215 Strain:CRBN +/+ | Treatment:anti-CD3 stimulation Gender=M SUBJECT_SAMPLE_FACTORS sbs_729 CD3 WT4 042215 Strain:CRBN +/+ | Treatment:anti-CD3 stimulation Gender=M SUBJECT_SAMPLE_FACTORS sbs_730 CD3 WT5 042215 Strain:CRBN +/+ | Treatment:anti-CD3 stimulation Gender=M SUBJECT_SAMPLE_FACTORS sbs_731 Naive WT 1 042215 Strain:CRBN +/+ | Treatment:unstimulated Gender=M SUBJECT_SAMPLE_FACTORS sbs_732 Naive WT 2 042215 Strain:CRBN +/+ | Treatment:unstimulated Gender=M SUBJECT_SAMPLE_FACTORS sbs_733 Naive WT 3 042215 Strain:CRBN +/+ | Treatment:unstimulated Gender=M SUBJECT_SAMPLE_FACTORS sbs_734 Naive WT 4 042215 Strain:CRBN +/+ | Treatment:unstimulated Gender=M SUBJECT_SAMPLE_FACTORS sbs_735 Naive WT 5 042215 Strain:CRBN +/+ | Treatment:unstimulated Gender=M SUBJECT_SAMPLE_FACTORS sbs_736 CD3 + CD28 KO1 Strain:CRBN -/- | Treatment:anti-CD3 & anti-CD28 stimulation Gender=M SUBJECT_SAMPLE_FACTORS sbs_737 CD3 + CD28 KO2 Strain:CRBN -/- | Treatment:anti-CD3 & anti-CD28 stimulation Gender=M SUBJECT_SAMPLE_FACTORS sbs_738 CD3 + CD28 KO3 Strain:CRBN -/- | Treatment:anti-CD3 & anti-CD28 stimulation Gender=M SUBJECT_SAMPLE_FACTORS sbs_739 CD3 + CD28 KO4 Strain:CRBN -/- | Treatment:anti-CD3 & anti-CD28 stimulation Gender=M SUBJECT_SAMPLE_FACTORS sbs_740 CD3 + CD28 KO5 Strain:CRBN -/- | Treatment:anti-CD3 & anti-CD28 stimulation Gender=M SUBJECT_SAMPLE_FACTORS sbs_741 CD3 KO1 Strain:CRBN -/- | Treatment:anti-CD3 stimulation Gender=M SUBJECT_SAMPLE_FACTORS sbs_742 CD3 KO2 Strain:CRBN -/- | Treatment:anti-CD3 stimulation Gender=M SUBJECT_SAMPLE_FACTORS sbs_743 CD3 KO3 Strain:CRBN -/- | Treatment:anti-CD3 stimulation Gender=M SUBJECT_SAMPLE_FACTORS sbs_744 CD3 KO4 Strain:CRBN -/- | Treatment:anti-CD3 stimulation Gender=M SUBJECT_SAMPLE_FACTORS sbs_745 CD3 KO5 Strain:CRBN -/- | Treatment:anti-CD3 stimulation Gender=M SUBJECT_SAMPLE_FACTORS sbs_746 Naive KO1 Strain:CRBN -/- | Treatment:unstimulated Gender=M SUBJECT_SAMPLE_FACTORS sbs_747 Naive KO2 Strain:CRBN -/- | Treatment:unstimulated Gender=M SUBJECT_SAMPLE_FACTORS sbs_748 Naive KO3 Strain:CRBN -/- | Treatment:unstimulated Gender=M SUBJECT_SAMPLE_FACTORS sbs_749 Naive KO4 Strain:CRBN -/- | Treatment:unstimulated Gender=M SUBJECT_SAMPLE_FACTORS sbs_750 Naive KO5 Strain:CRBN -/- | Treatment:unstimulated Gender=M SUBJECT_SAMPLE_FACTORS sbs_751 CD3 + CD28 WT1 Strain:CRBN +/+ | Treatment:anti-CD3 & anti-CD28 stimulation Gender=M SUBJECT_SAMPLE_FACTORS sbs_752 CD3 + CD28 WT2 Strain:CRBN +/+ | Treatment:anti-CD3 & anti-CD28 stimulation Gender=M SUBJECT_SAMPLE_FACTORS sbs_753 CD3 + CD28 WT3 Strain:CRBN +/+ | Treatment:anti-CD3 & anti-CD28 stimulation Gender=M SUBJECT_SAMPLE_FACTORS sbs_754 CD3 + CD28 WT4 Strain:CRBN +/+ | Treatment:anti-CD3 & anti-CD28 stimulation Gender=M SUBJECT_SAMPLE_FACTORS sbs_755 CD3 + CD28 WT5 Strain:CRBN +/+ | Treatment:anti-CD3 & anti-CD28 stimulation Gender=M SUBJECT_SAMPLE_FACTORS sbs_756 CD3 WT1 Strain:CRBN +/+ | Treatment:anti-CD3 stimulation Gender=M SUBJECT_SAMPLE_FACTORS sbs_757 CD3 WT2 Strain:CRBN +/+ | Treatment:anti-CD3 stimulation Gender=M SUBJECT_SAMPLE_FACTORS sbs_758 CD3 WT3 Strain:CRBN +/+ | Treatment:anti-CD3 stimulation Gender=M SUBJECT_SAMPLE_FACTORS sbs_759 CD3 WT4 Strain:CRBN +/+ | Treatment:anti-CD3 stimulation Gender=M SUBJECT_SAMPLE_FACTORS sbs_760 CD3 WT5 Strain:CRBN +/+ | Treatment:anti-CD3 stimulation Gender=M SUBJECT_SAMPLE_FACTORS sbs_761 Naive WT 1 Strain:CRBN +/+ | Treatment:unstimulated Gender=M SUBJECT_SAMPLE_FACTORS sbs_762 Naive WT 2 Strain:CRBN +/+ | Treatment:unstimulated Gender=M SUBJECT_SAMPLE_FACTORS sbs_763 Naive WT 3 Strain:CRBN +/+ | Treatment:unstimulated Gender=M SUBJECT_SAMPLE_FACTORS sbs_764 Naive WT 4 Strain:CRBN +/+ | Treatment:unstimulated Gender=M SUBJECT_SAMPLE_FACTORS sbs_765 Naive WT 5 Strain:CRBN +/+ | Treatment:unstimulated Gender=M #COLLECTION CO:COLLECTION_SUMMARY - CO:SAMPLE_TYPE cell CO:COLLECTION_METHOD centrifuged in ficoll-gradient to remove debris, then washed in PBS CO:COLLECTION_TIME 0 or 24 hours after stimulation CO:STORAGE_CONDITIONS -80°C CO:COLLECTION_VIALS 15mL conical tubes CO:STORAGE_VIALS microfuge tubes #TREATMENT TR:TREATMENT_SUMMARY - TR:ANIMAL_ANESTHESIA CO2 asphyxiation TR:ANIMAL_ACCLIMATION_DURATION Mice from Jackson are subjected to a week-long acclimation period in our TR:ANIMAL_ACCLIMATION_DURATION facility prior to experimental use. TR:ANIMAL_ENDP_TISSUE_COLL_LIST Spleen into cell culture media TR:CELL_GROWTH_CONTAINER 96-well round-bottom plate that was coated with anti-CD3 antibody TR:CELL_GROWTH_RATE Murine T cells generally divide after 48-72 hours of stimulation. TR:CELL_MEDIA RPMI 1640 with 10% FBS, pen/strep, gentamycin, NEAA, Sodium pyruvate, fungizone TR:CELL_MEDIA (Amphotericin B), 2-mercaptoethanol TR:CELL_ENVIR_COND 37°C, normoxic conditions #SAMPLEPREP SP:SAMPLEPREP_SUMMARY - SP:SAMPLEPREP_PROTOCOL_FILENAME Consolidated Cellular Metabolomics with DNA quant.pdf SP:SAMPLE_SPIKING Appendix A - Internal Standard Prep GLCMS.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Scientific-Dionex Ultimate 3000 CH:COLUMN_NAME ACE Excel 2 C18-PFP (100 x 2.1mm, 2um) CH:METHODS_FILENAME Metabolomics_LCMSProtocol.pdf #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Garrett Lab AN:ANALYSIS_PROTOCOL_FILE Metabolomics_LCMSProtocol.pdf #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area MS_METABOLITE_DATA_START Samples Naive WT 3 Naive KO3 Naive WT 2 Naive KO4 Naive KO2 Naive KO1 Naive KO5 Naive WT 1 Naive KO1 042215 Naive KO3 042215 Naive WT 5 042215 Naive WT 4 042215 Naive WT 4 Naive KO5 042215 Naive WT 2 042215 Naive KO2 042215 CD3 WT4 Naive WT 3 042215 Naive KO4 042215 CD3 WT1 CD3 KO2 CD3 KO1 Naive WT 1 042215 CD3 KO3 CD3 KO4 042215 CD3 KO2 042215 CD3 KO3 042215 CD3 KO1 042215 CD3 KO5 042215 CD3 KO4 CD3 KO5 CD3 WT2 CD3 WT2 042215 CD3 + CD28 KO1 042215 CD3 WT5 042215 CD3 WT4 042215 CD3 WT1 042215 CD3 WT3 042215 CD3 WT5 CD3 + CD28 KO5 CD3 + CD28 WT1 042215 CD3 + CD28 KO5 042215 CD3 + CD28 KO3 042215 CD3 + CD28 KO4 042215 CD3 + CD28 KO2 042215 CD3 + CD28 WT2 CD3 + CD28 WT1 Naive WT 5 CD3 + CD28 WT5 042215 CD3 + CD28 WT2 042215 CD3 + CD28 WT4 042215 CD3 + CD28 WT3 042215 CD3 + CD28 KO1 CD3 + CD28 WT4 CD3 + CD28 KO4 CD3 WT3 CD3 + CD28 WT3 CD3 + CD28 KO2 CD3 + CD28 KO3 CD3 + CD28 WT5 Factors Strain:CRBN +/+ | Treatment:unstimulated Strain:CRBN -/- | Treatment:unstimulated Strain:CRBN +/+ | Treatment:unstimulated Strain:CRBN -/- | Treatment:unstimulated Strain:CRBN -/- | Treatment:unstimulated Strain:CRBN -/- | Treatment:unstimulated Strain:CRBN -/- | Treatment:unstimulated Strain:CRBN +/+ | Treatment:unstimulated Strain:CRBN -/- | Treatment:unstimulated Strain:CRBN -/- | Treatment:unstimulated Strain:CRBN +/+ | Treatment:unstimulated Strain:CRBN +/+ | Treatment:unstimulated Strain:CRBN +/+ | Treatment:unstimulated Strain:CRBN -/- | Treatment:unstimulated Strain:CRBN +/+ | Treatment:unstimulated Strain:CRBN -/- | Treatment:unstimulated Strain:CRBN +/+ | Treatment:anti-CD3 stimulation Strain:CRBN +/+ | Treatment:unstimulated Strain:CRBN -/- | Treatment:unstimulated Strain:CRBN +/+ | Treatment:anti-CD3 stimulation Strain:CRBN -/- | Treatment:anti-CD3 stimulation Strain:CRBN -/- | Treatment:anti-CD3 stimulation Strain:CRBN +/+ | Treatment:unstimulated Strain:CRBN -/- | Treatment:anti-CD3 stimulation Strain:CRBN -/- | Treatment:anti-CD3 stimulation Strain:CRBN -/- | Treatment:anti-CD3 stimulation Strain:CRBN -/- | Treatment:anti-CD3 stimulation Strain:CRBN -/- | Treatment:anti-CD3 stimulation Strain:CRBN -/- | Treatment:anti-CD3 stimulation Strain:CRBN -/- | Treatment:anti-CD3 stimulation Strain:CRBN -/- | Treatment:anti-CD3 stimulation Strain:CRBN +/+ | Treatment:anti-CD3 stimulation Strain:CRBN +/+ | Treatment:anti-CD3 stimulation Strain:CRBN -/- | Treatment:anti-CD3 & anti-CD28 stimulation Strain:CRBN +/+ | Treatment:anti-CD3 stimulation Strain:CRBN +/+ | Treatment:anti-CD3 stimulation Strain:CRBN +/+ | Treatment:anti-CD3 stimulation Strain:CRBN +/+ | Treatment:anti-CD3 stimulation Strain:CRBN +/+ | Treatment:anti-CD3 stimulation Strain:CRBN -/- | Treatment:anti-CD3 & anti-CD28 stimulation Strain:CRBN +/+ | Treatment:anti-CD3 & anti-CD28 stimulation Strain:CRBN -/- | Treatment:anti-CD3 & anti-CD28 stimulation Strain:CRBN -/- | Treatment:anti-CD3 & anti-CD28 stimulation Strain:CRBN -/- | Treatment:anti-CD3 & anti-CD28 stimulation Strain:CRBN -/- | Treatment:anti-CD3 & anti-CD28 stimulation Strain:CRBN +/+ | Treatment:anti-CD3 & anti-CD28 stimulation Strain:CRBN +/+ | Treatment:anti-CD3 & anti-CD28 stimulation Strain:CRBN +/+ | Treatment:unstimulated Strain:CRBN +/+ | Treatment:anti-CD3 & anti-CD28 stimulation Strain:CRBN +/+ | Treatment:anti-CD3 & anti-CD28 stimulation Strain:CRBN +/+ | Treatment:anti-CD3 & anti-CD28 stimulation Strain:CRBN +/+ | Treatment:anti-CD3 & anti-CD28 stimulation Strain:CRBN -/- | Treatment:anti-CD3 & anti-CD28 stimulation Strain:CRBN +/+ | Treatment:anti-CD3 & anti-CD28 stimulation Strain:CRBN -/- | Treatment:anti-CD3 & anti-CD28 stimulation Strain:CRBN +/+ | Treatment:anti-CD3 stimulation Strain:CRBN +/+ | Treatment:anti-CD3 & anti-CD28 stimulation Strain:CRBN -/- | Treatment:anti-CD3 & anti-CD28 stimulation Strain:CRBN -/- | Treatment:anti-CD3 & anti-CD28 stimulation Strain:CRBN +/+ | Treatment:anti-CD3 & anti-CD28 stimulation (R)-MALATE 8.99E+06 4.49E+06 1.01E+07 5.21E+07 2.31E+07 8.24E+06 1.27E+08 1.63E+08 3.17E+06 3.86E+06 3.24E+06 4.13E+06 1.35E+07 1.65E+06 4.03E+06 3.44E+06 5.26E+06 9.26E+06 3.4E+06 3.65E+07 6.68E+06 9.03E+06 7.72E+06 9.14E+06 1.84E+06 4.36E+05 2.25E+06 3.03E+06 3.27E+06 2.65E+07 2.01E+07 1.24E+08 4.22E+05 1.53E+06 2.22E+06 4.14E+06 3.77E+06 1.19E+06 1.66E+07 4.57E+06 1.41E+06 2.52E+06 2.73E+06 5.35E+06 2.63E+06 3.7E+07 2.54E+08 3.62E+08 1.98E+06 2.77E+06 5.8E+06 2.57E+06 1.39E+08 2.51E+08 2.39E+08 4.73E+08 8.88E+07 3.63E+08 2.78E+08 5.4E+08 2',4'-DIHYDROXYACETOPHENONE 8.56E+05 8.19E+05 7.34E+05 7.6E+05 8.61E+05 9.8E+05 7.43E+05 7.91E+05 5.97E+05 6.26E+05 6.28E+05 7.15E+05 8.62E+05 6.49E+05 7.62E+05 5.96E+05 8.31E+05 6.92E+05 7.46E+05 8.09E+05 3.36E+06 2.81E+06 7.35E+05 2.86E+06 4.99E+05 6.69E+05 6.63E+05 6.59E+05 6.57E+05 3.24E+06 2.78E+06 8.29E+05 7.49E+05 9.54E+05 7.74E+05 7.2E+05 7.1E+05 6.56E+05 7.75E+05 2.98E+06 6.95E+05 6.39E+05 7.12E+05 6.84E+05 6.61E+05 9.01E+05 7.45E+05 6.31E+06 6.78E+05 7.3E+05 7.72E+05 7.31E+05 2.79E+06 8.08E+05 2.2E+06 1.05E+06 8.3E+05 2.58E+06 2.43E+06 8.38E+05 2-HYDROXYPHENYLACETIC ACID 2.13E+05 1.92E+05 1.68E+05 1.95E+05 1.95E+05 1.86E+05 2.4E+05 2.36E+05 1.17E+05 1.09E+05 1.15E+05 1.26E+05 1.96E+05 1.1E+05 1.48E+05 1.2E+05 1.91E+05 1.3E+05 1.32E+05 1.81E+05 1.71E+06 1.49E+06 1.35E+05 1.34E+06 9.41E+04 1.3E+05 1.23E+05 1.11E+05 1.26E+05 1.48E+06 1.36E+06 2.49E+05 1.19E+05 2.05E+05 1.41E+05 1.49E+05 1.61E+05 1.33E+05 1.75E+05 1.23E+06 1.23E+05 1.16E+05 1.44E+05 1.38E+05 1.3E+05 1.46E+05 3.43E+05 1.84E+07 1.34E+05 1.39E+05 1.95E+05 1.49E+05 1.28E+06 2.87E+05 1.1E+06 1.01E+06 6.25E+05 1.16E+06 1.06E+06 1.02E+06 3-(2-HYDROXYPHENYL)PROPANOATE 1.08E+07 8.26E+05 4.59E+05 2.01E+08 4.7E+07 1.17E+06 1.49E+07 3.74E+05 2E+05 3.37E+05 3.31E+06 4.06E+05 2.32E+05 2.65E+05 1.54E+05 7.56E+05 2.82E+05 2.38E+07 7.94E+06 5.83E+05 9.07E+06 2.25E+06 3.03E+05 7.65E+05 3.34E+05 6.24E+05 1.93E+05 3.72E+05 6.61E+05 7.11E+07 1.49E+08 1.6E+07 2.4E+05 8.22E+05 1.27E+06 8.37E+05 2.03E+05 1.29E+05 4.8E+07 1.64E+06 1.91E+05 1.15E+06 3.6E+06 1.4E+07 8.65E+05 5.88E+05 2.26E+07 5.33E+07 1.45E+05 3.75E+05 7.27E+06 2.13E+05 6.83E+08 8.81E+06 8.9E+08 6.77E+06 2.45E+08 1.81E+09 1.14E+09 2.67E+07 3-HYDROXYPHENYLACETATE 2.23E+05 1.96E+05 1.73E+05 3.3E+05 2.01E+05 1.95E+05 5.09E+05 2.76E+05 1.17E+05 1.17E+05 1.25E+05 1.27E+05 2.02E+05 1.12E+05 1.48E+05 1.23E+05 1.95E+05 1.37E+05 1.39E+05 1.83E+05 1.72E+06 1.5E+06 1.35E+05 1.35E+06 9.61E+04 1.36E+05 1.25E+05 1.12E+05 1.27E+05 1.48E+06 1.38E+06 4.43E+05 1.3E+05 2.06E+05 1.44E+05 1.49E+05 1.65E+05 1.36E+05 3.8E+05 1.23E+06 1.24E+05 1.17E+05 1.52E+05 1.41E+05 1.35E+05 1.53E+05 1.09E+06 7.72E+05 1.35E+05 1.45E+05 1.99E+05 1.55E+05 1.3E+06 8.57E+05 3.19E+06 8.53E+05 1.01E+06 2.56E+06 3.27E+06 1.94E+06 3-METHYL-2-OXOVALERIC ACID 2.9E+05 4.43E+05 2.71E+05 3.47E+05 3.81E+05 6.68E+05 2.57E+05 2.58E+05 4.53E+05 6.94E+05 5.26E+05 4.86E+05 3.15E+05 5.33E+05 6.02E+05 4.8E+05 2.88E+05 5.1E+05 7.63E+05 1.56E+05 1.22E+06 6.86E+05 7.83E+05 5.1E+05 2.38E+05 3.19E+05 4.73E+05 4.58E+05 5.55E+05 5.06E+05 1.1E+06 2.42E+05 1.89E+05 5.92E+05 1.23E+05 2.75E+05 4.09E+05 1.97E+05 4.05E+05 3.57E+05 1.63E+05 3.39E+05 6.72E+05 8.42E+05 3.79E+05 5.2E+05 3.12E+05 2.15E+06 1.02E+05 6.55E+05 5.61E+05 4.24E+05 4.61E+06 6.12E+05 1.11E+07 5.65E+05 8.28E+05 1.6E+07 1.97E+07 4.86E+05 3-SULFINO-L-ALANINE 7.04E+05 2.58E+04 1.05E+06 6.94E+05 2.56E+06 9.88E+05 3.93E+06 1.48E+06 9.13E+03 3.27E+04 1.04E+06 1.21E+05 4.87E+06 7.29E+03 1E+04 2.51E+04 1.46E+06 6.13E+04 1.85E+04 6.55E+06 1.48E+05 9.33E+05 8.8E+04 2.57E+06 1.11E+04 8.9E+03 1.94E+04 5.34E+04 1.12E+04 8.84E+05 5.9E+05 1.36E+07 2.33E+04 1.48E+04 1.6E+05 1.48E+04 5.17E+04 8.64E+03 4.32E+05 2.72E+04 1.19E+04 5.32E+04 2.03E+04 4.72E+04 3.46E+04 2.51E+07 7.36E+05 4.39E+06 1.46E+04 1.38E+04 6.48E+04 1.97E+04 1.21E+05 1.85E+07 9.58E+04 4.63E+05 1.93E+07 1.73E+05 7.84E+04 3.69E+06 4-COUMARATE 2.49E+05 2.52E+05 2.29E+05 2.7E+05 2.8E+05 3.09E+05 2.81E+05 2.74E+05 2.23E+05 1.59E+05 2.06E+05 2.12E+05 2.9E+05 2.12E+05 2.79E+05 1.85E+05 2.57E+05 2.25E+05 2.67E+05 2.63E+05 3.74E+05 3.59E+05 3.04E+05 3.66E+05 1.65E+05 1.9E+05 1.94E+05 1.81E+05 2.15E+05 3.91E+05 3.15E+05 3.36E+05 2.23E+05 2.76E+05 1.95E+05 2.2E+05 2.14E+05 2.02E+05 2.6E+05 3.42E+05 1.64E+05 1.69E+05 2.03E+05 1.98E+05 2.07E+05 3.56E+05 2.27E+05 2.05E+06 1.8E+05 1.59E+05 2.17E+05 1.85E+05 4.03E+05 2.53E+05 2.37E+06 3.67E+05 4.03E+05 8.51E+05 1.34E+06 3.23E+05 4-GUANIDINOBUTANOATE 2.37E+05 1.25E+05 2.74E+05 3.81E+05 6.47E+05 2.78E+05 6.67E+05 5.4E+05 1.86E+05 2.64E+05 3.54E+05 2.1E+05 8.93E+05 1.24E+05 9.8E+04 1.41E+05 2.53E+05 1.87E+05 2.15E+05 1.15E+06 2.35E+06 2.21E+06 1.77E+05 1.83E+06 1.32E+05 1.59E+05 1.4E+05 1.48E+05 1.61E+05 2.25E+06 2E+06 2.83E+06 1.75E+05 1.73E+05 2.13E+05 1.74E+05 1.92E+05 1.26E+05 4.92E+05 1.82E+06 1.74E+05 1.84E+05 1.87E+05 2.3E+05 1.5E+05 2.61E+06 7.52E+05 1.14E+06 1.23E+05 1.92E+05 2.27E+05 1.71E+05 2.11E+06 2.02E+06 1.8E+06 4.72E+05 3.68E+06 2.92E+06 1.99E+06 1.3E+06 4-METHYL-2-OXO-PENTANOIC ACID 1.3E+06 1.22E+06 1.19E+06 1.06E+06 1.5E+06 1.55E+06 1.25E+06 1.32E+06 1.09E+06 1.12E+06 1.07E+06 1.27E+06 1.54E+06 1.07E+06 1.53E+06 9.96E+05 1.54E+06 1.16E+06 1.41E+06 1.28E+06 3.09E+06 9.48E+05 1.72E+06 7.77E+05 1.01E+06 1.23E+06 1.05E+06 1.03E+06 1.11E+06 9.54E+05 7.72E+05 1.36E+06 1.38E+06 2.29E+06 1.1E+06 1.18E+06 9.91E+05 1.03E+06 1.13E+06 1.49E+06 9.62E+05 8.47E+05 1.09E+06 1.19E+06 1.65E+06 1.16E+06 1E+06 4.1E+06 1.05E+06 1.46E+06 1.3E+06 1.05E+06 1.16E+07 9.78E+05 3.28E+07 1.5E+06 1.22E+06 3.94E+07 4.88E+07 1.05E+06 4-PYRIDOXATE 4.04E+05 3.89E+05 3.33E+05 4.46E+05 5.65E+05 3.91E+05 6.91E+05 1.88E+05 2.23E+05 2.57E+05 2.45E+05 3.39E+05 4.3E+05 2.9E+05 3.96E+05 2.87E+05 4.01E+05 3.61E+05 3.56E+05 4.2E+05 6.22E+06 5.12E+06 3.85E+05 4.13E+06 2.13E+05 3.04E+05 2.08E+05 2.88E+05 3.11E+05 5.88E+06 5.77E+06 6.2E+05 3.26E+05 5.04E+05 3.51E+05 3.52E+05 3.26E+05 2.79E+05 4.35E+05 5.08E+06 3.21E+05 3.04E+05 3.65E+05 2.89E+05 2.56E+05 5.76E+05 9.97E+05 2.18E+06 2.93E+05 2.44E+05 3.68E+05 3.32E+05 6.16E+06 9.92E+05 6.14E+06 1.66E+06 1.03E+06 8.44E+06 8.01E+06 1.83E+06 ADENINE 2.96E+05 3.05E+05 4.06E+05 1.02E+06 1.29E+06 5.59E+05 1.14E+06 5.35E+05 1.69E+06 4.16E+05 7.94E+05 1.73E+06 1.01E+06 5.22E+05 8.79E+05 1.06E+06 6.25E+05 1.07E+06 1.31E+06 9.76E+05 1.9E+06 1.46E+06 1.59E+06 9.55E+05 3.54E+05 9.11E+05 3.44E+05 4.41E+05 3.39E+05 1.62E+06 1.72E+06 1.93E+06 4.25E+05 6.19E+05 2.51E+05 5.97E+05 4.46E+05 3.16E+05 5.28E+05 1.56E+06 3.23E+05 7.88E+05 4.08E+05 1.23E+06 2.29E+05 2.31E+06 5.18E+05 1.18E+07 1.97E+05 1.53E+05 6.54E+05 4.14E+05 1.35E+06 8.09E+05 1.42E+06 5.98E+05 2E+06 1.46E+06 1.17E+06 5.13E+05 ALDOPENTOSE 1.15E+06 3.67E+05 5.7E+05 6.87E+05 4.01E+05 9.69E+05 1.04E+07 2.5E+06 1.61E+05 7.4E+04 3E+05 6.39E+04 1.08E+06 1.76E+05 9.92E+05 1.29E+05 7.54E+04 8.67E+04 3.78E+04 1.64E+06 1.55E+05 7.69E+05 1.79E+06 5.29E+05 7.04E+04 1.91E+04 1.05E+05 1.29E+05 9.85E+04 5.71E+05 3.64E+06 1.41E+07 3.42E+04 9.81E+04 9.12E+04 5.46E+04 5.16E+04 9.92E+04 8.78E+06 1.42E+05 8.86E+04 1.46E+05 1.43E+05 4.17E+04 2.07E+05 2.72E+06 2.93E+07 3.62E+08 1.18E+05 7.38E+04 6.33E+05 1.29E+05 3.43E+06 2.84E+07 1.81E+06 7.82E+07 1.11E+07 6.53E+06 2.18E+06 7.15E+07 ALLANTOIN 1.31E+06 5.26E+05 9.93E+05 1.06E+05 3.32E+05 5.58E+05 2.2E+06 6.53E+05 7.24E+05 5.75E+05 5E+05 5.9E+05 1.29E+06 1.75E+05 8.62E+05 2.18E+05 2.86E+05 4.71E+05 4.09E+05 7.39E+05 2.09E+06 1.43E+06 8.07E+05 8.66E+05 1.38E+05 1.45E+05 1.7E+05 9.94E+05 4.96E+05 1.63E+05 9.56E+05 2.6E+06 4.97E+05 1.36E+05 8.8E+05 2.38E+06 1.09E+06 7.45E+04 1.4E+06 5.85E+05 5.36E+05 3.11E+05 5.61E+05 1.15E+06 3.93E+05 1.33E+06 4.46E+06 1.73E+06 1.66E+05 2.02E+05 5.02E+05 3.5E+06 3.27E+04 5.64E+06 0 7.16E+06 2.18E+06 0 0 8.71E+06 ALPHA-HYDROXYISOBUTYRIC ACID 2.69E+06 2.32E+06 2.41E+06 2.85E+06 3.24E+06 3.41E+06 2.43E+06 3.03E+06 3.81E+06 2.36E+06 3.76E+06 3.15E+06 2.83E+06 2.7E+06 2.89E+06 3.06E+06 2.99E+06 3.09E+06 3.48E+06 2.79E+06 5.2E+06 3.26E+06 3.38E+06 1.31E+06 1.81E+06 2.87E+06 2.15E+06 2.55E+06 2.27E+06 3.58E+06 3.99E+06 2.25E+06 2.79E+06 5.38E+06 3.21E+06 2.33E+06 2.42E+06 1.44E+06 2.46E+06 3.02E+06 1.91E+06 2.56E+06 3.38E+06 3.25E+06 2.54E+06 2.19E+06 2.47E+06 6.43E+06 2.6E+06 2.8E+06 3.09E+06 1.82E+06 1.94E+07 2.98E+06 2.88E+07 3.86E+06 3.44E+06 6E+07 5.47E+07 2.14E+06 AZELAIC ACID 3.93E+05 3.76E+05 3.12E+05 2.79E+05 5.12E+05 4.34E+05 9.72E+05 3.73E+05 2.63E+05 2.65E+05 5.99E+05 3.42E+05 3.86E+05 3.17E+05 3.24E+05 2.18E+05 4.77E+05 3.04E+05 3.59E+05 3.82E+05 2.06E+06 2.39E+06 4.54E+05 2.04E+06 1.62E+05 2.87E+05 2.93E+05 3.22E+05 2.92E+05 2.02E+06 2.43E+06 6.7E+05 2.78E+05 5.18E+05 2.84E+05 3.19E+05 1.9E+05 1.48E+05 3.24E+05 2.27E+06 3.15E+05 1.31E+05 2.59E+05 2.65E+05 2.7E+05 6.39E+05 9.36E+05 2.55E+05 3.27E+05 1.5E+05 2.62E+05 3.17E+05 2.33E+06 2E+06 1.97E+06 4.32E+05 8.08E+05 3.34E+06 2.01E+06 1.04E+06 C12H22O11-DISACCHARIDE-(6C/6C; GLC-GLC/GLC-FRC/GAL-GLC) 1.04E+08 2.65E+06 5.86E+06 7.45E+07 3.05E+06 5.02E+06 4.59E+07 4.71E+07 1.58E+06 3.27E+06 3.44E+07 2.05E+06 1.93E+06 3.21E+06 1.21E+06 1.72E+06 1.02E+06 2.98E+06 4.21E+06 4.65E+06 5.57E+06 4E+07 3.97E+06 4.02E+06 1.43E+06 1.76E+06 2.31E+06 3.53E+06 3.1E+06 1.27E+08 5.63E+08 1.3E+08 1.93E+06 1.09E+06 2.37E+07 6.01E+06 3.33E+06 9.03E+05 7.76E+06 2.03E+06 4.5E+06 2.33E+06 1.98E+06 2.61E+06 4.05E+06 4.24E+06 1.01E+08 1.04E+09 2.32E+06 3.64E+06 1.99E+07 3.68E+06 8.47E+05 1.01E+08 8.31E+05 2.81E+08 7.99E+08 4.01E+05 7.56E+05 2.26E+08 C6H12O6-HEXOSE/KETOSE/INOSITOL 4.01E+07 1.23E+07 2.16E+07 1.44E+07 6.65E+06 1.67E+07 7.63E+07 2.44E+07 2.96E+06 3.59E+06 8.85E+06 6.05E+06 1.78E+07 1.33E+06 8.2E+06 1.21E+06 5.6E+06 7.9E+06 3.66E+06 1.24E+07 7.18E+06 2.36E+07 9.98E+06 1.28E+07 1.44E+06 1.76E+06 2.83E+06 4.36E+06 3.66E+06 1.6E+07 9.9E+07 2.34E+08 1.2E+06 7E+05 2.71E+06 3.01E+06 2.43E+06 1.13E+06 2.08E+08 4.22E+06 1.58E+06 2.31E+06 2.25E+06 3.54E+06 2.74E+06 1.44E+07 2.56E+08 7.71E+09 1.87E+06 2.13E+06 1.53E+07 4.04E+06 1.58E+07 3.72E+08 1.92E+07 1.4E+09 1.68E+08 2.31E+07 2.29E+07 1.06E+09 CITRAMALATE 2.04E+06 1.71E+06 2.33E+06 1.84E+07 2.55E+06 4.09E+06 1.71E+07 4.34E+06 1.64E+06 2.37E+06 1.85E+06 2.13E+06 2.27E+06 1.72E+06 1.65E+06 1.91E+06 1.6E+06 9.58E+06 2.39E+06 2.28E+06 3.02E+06 2.13E+06 2.61E+06 2.95E+06 1.07E+06 1.56E+06 1.78E+06 2.15E+06 1.86E+06 3.62E+06 7.4E+06 9.02E+06 1.78E+06 2.04E+06 1.69E+06 1.95E+06 2.32E+06 1.21E+06 2.87E+06 1.54E+06 1.4E+06 1.66E+06 2E+06 2.84E+06 1.6E+06 4.45E+06 3.65E+07 1.07E+08 1.48E+06 2.02E+06 4.15E+06 1.99E+06 5.08E+07 2.96E+07 2.81E+07 5.45E+07 1.77E+07 1.68E+08 5.49E+07 8.88E+07 CREATINE 2.24E+05 1.26E+05 1.87E+06 2.42E+05 2.59E+07 1.2E+06 1.76E+07 2.73E+05 5.85E+04 8.87E+04 3.93E+06 1.63E+06 2.32E+07 4.37E+04 8.18E+04 4.51E+04 7.59E+06 1.19E+05 5.61E+04 2.55E+07 3.51E+05 4.71E+06 1.15E+05 2.83E+06 2.85E+04 7.34E+04 8.55E+04 1.05E+05 1.24E+05 2.64E+06 4.34E+04 1.22E+07 4.3E+04 2.97E+04 4.35E+05 1.17E+05 1.32E+05 2.48E+04 1.52E+05 3.87E+04 2.23E+04 6.53E+04 4.85E+04 1.05E+05 4.7E+04 6.67E+07 1.61E+04 1.67E+04 4.31E+04 5.02E+04 1.92E+05 6.76E+04 5.48E+04 2.08E+07 7.73E+04 1.87E+04 4.99E+06 6.18E+04 4.63E+04 1.22E+06 CYTIDINE 5.39E+05 1.84E+05 3.09E+05 6.9E+06 1.58E+06 2.47E+05 3.14E+06 2.74E+05 5.12E+06 2.35E+05 2.18E+06 8.14E+06 5.09E+05 4.56E+06 3.95E+07 1.67E+06 4.64E+05 8.79E+06 4.01E+06 6.65E+05 5.16E+05 9.31E+05 5.34E+07 4.16E+05 1.1E+05 1.39E+05 2.39E+05 2.16E+05 2.99E+05 4.52E+06 5.44E+06 2.37E+06 2.23E+05 4.79E+05 3.03E+05 3.61E+05 2.48E+05 1.98E+05 4.22E+06 3.16E+06 2.28E+05 3.82E+05 3.64E+05 8.69E+05 1.74E+05 2.73E+06 6.2E+06 9.29E+06 1.9E+05 1.76E+05 7.06E+05 3.17E+05 2.21E+07 6.46E+06 3.34E+07 8.35E+06 9.19E+06 4.95E+07 4.41E+07 1.38E+07 Disaccharide (6C/6C) 2.28E+07 6.22E+05 1.6E+06 1.6E+07 6.23E+05 1.4E+06 8.41E+06 1.21E+07 4.85E+05 1.01E+06 6.64E+06 5.06E+05 5.1E+05 9.92E+05 4.33E+05 4.49E+05 4.4E+05 6.26E+05 1.19E+06 1.31E+06 1.91E+06 9.2E+06 1.74E+06 1.05E+06 3.68E+05 4.36E+05 6.66E+05 9.23E+05 9.73E+05 2.44E+07 6.41E+07 3.67E+07 5.37E+05 2.57E+05 6.96E+06 1.91E+06 8.18E+05 2.17E+05 1.64E+06 5.14E+05 1.43E+06 5.89E+05 4.62E+05 5.02E+05 1.34E+06 7.16E+05 2.01E+07 5.78E+07 6.63E+05 1.05E+06 4.36E+06 9.04E+05 2.6E+06 2.49E+07 3.31E+06 3.81E+07 1.16E+08 2.59E+06 2.74E+06 4.19E+07 ETHYLMALONIC ACID 9.72E+05 9.51E+05 1.03E+06 2.69E+06 1.41E+06 1.53E+06 2.35E+06 3.48E+06 9.34E+05 9.75E+05 1.05E+06 1.14E+06 1.32E+06 9.28E+05 1.11E+06 8.49E+05 9.43E+05 1.85E+06 1.08E+06 1.27E+06 1.36E+06 1.15E+06 1.49E+06 2.02E+06 7.48E+05 8.3E+05 8.64E+05 8.75E+05 8.93E+05 1.44E+06 1.73E+06 2.55E+06 9.35E+05 1.21E+06 9.31E+05 9.89E+05 9.39E+05 9.33E+05 1.17E+06 1.15E+06 7.73E+05 8.52E+05 9.19E+05 9.57E+05 9.58E+05 2.24E+06 3.42E+06 2.49E+07 8.39E+05 9.27E+05 2.85E+06 8.22E+05 6.28E+06 3.42E+06 3.48E+06 7.33E+06 3.99E+06 1.97E+07 5.88E+06 8.31E+06 GLUCONIC ACID 3.23E+05 8.76E+04 7.46E+05 6.08E+05 2.86E+05 2.02E+06 5.23E+06 9.1E+05 3.1E+05 1.45E+05 1.47E+05 1.61E+05 1.37E+06 1.24E+05 1.41E+06 1.11E+05 1.2E+05 4.02E+05 1.59E+05 4.28E+05 1.66E+05 3.7E+05 5.06E+06 5.26E+05 7.61E+04 6.79E+04 8.89E+04 1.3E+05 1.29E+05 9.22E+05 5.42E+05 1E+07 4.38E+04 3.75E+04 1.15E+05 9.64E+04 1.05E+05 8.62E+04 2.46E+06 1.51E+05 3.44E+04 6.94E+04 4.53E+04 1.8E+05 1.73E+05 1.66E+06 1.36E+07 7.85E+07 6.51E+04 5.1E+04 2.04E+05 2.08E+05 2.52E+06 1.39E+07 2.43E+06 2.09E+07 4E+06 2.62E+06 2.69E+06 3.51E+07 GLUTARATE 1.7E+06 1.23E+06 3E+06 3.54E+06 4.25E+06 5.17E+06 8.12E+06 6.88E+06 1.6E+06 2.65E+06 2.7E+06 2.32E+06 5.63E+06 1.9E+06 1.2E+06 1.71E+06 2.13E+06 1.73E+06 2.3E+06 8.69E+06 3.74E+06 3.36E+06 1.89E+06 6.01E+06 1.04E+06 1.35E+06 1.17E+06 1.51E+06 1.63E+06 2.55E+06 2.73E+06 9.75E+06 1.66E+06 1.3E+06 1.22E+06 1.72E+06 1.98E+06 9.53E+05 2.42E+06 1.63E+06 8.71E+05 1.26E+06 1.31E+06 1.82E+06 1.52E+06 9.94E+06 9.37E+06 4.57E+07 8.87E+05 1.2E+06 3.44E+06 1.18E+06 4.76E+06 1.88E+07 9.61E+06 4.12E+06 1.83E+07 1.48E+07 1.46E+07 7.64E+06 GLYCERALDEHYDE/LACTATE 8.31E+07 9.88E+07 7.47E+07 7.16E+07 7.63E+07 1.32E+08 5.73E+07 1.01E+08 7.44E+07 1.02E+08 5.52E+07 6.43E+07 5.87E+07 6.22E+07 5.72E+07 6.29E+07 3.52E+07 7.85E+07 6.21E+07 7.15E+07 1.3E+08 1.12E+08 9.3E+07 1.14E+08 5.01E+07 7.41E+07 7.51E+07 1.19E+08 9.67E+07 6.48E+07 9.01E+07 1.01E+08 6.18E+07 4.84E+07 5.08E+07 6.14E+07 9.48E+07 3.35E+07 7.61E+07 5.6E+07 4.81E+07 6.69E+07 7.01E+07 1.23E+08 5.92E+07 9.32E+07 4.02E+07 7.66E+08 5.53E+07 8.11E+07 1.22E+08 1.16E+08 6.15E+07 1.06E+08 9.56E+07 1.52E+08 1.5E+08 1.43E+08 8.51E+07 7.88E+07 GLYCOLATE 9.08E+04 8.15E+05 8.12E+05 9.31E+05 5.21E+05 2.02E+06 5.3E+05 2.17E+06 1.13E+06 9.56E+05 8.75E+05 9.36E+05 6.92E+05 9.92E+05 6.09E+05 3.29E+06 4.65E+05 6.92E+05 6.02E+05 9.03E+05 1.02E+06 8.33E+05 8.42E+05 1.45E+06 8.23E+05 7.95E+05 6.31E+05 1.79E+06 9.8E+05 1.75E+05 2.73E+07 9.82E+05 8.73E+05 1.88E+06 9.61E+05 7.82E+05 7.68E+05 7.58E+05 1.8E+06 1.49E+06 7.74E+05 6.52E+05 7.98E+05 8.14E+05 1.19E+06 1.12E+06 2.3E+05 3.15E+07 8.4E+05 1.12E+06 7.76E+06 1.22E+06 4.1E+05 2.06E+06 4.39E+05 1.02E+07 1.01E+06 4.53E+05 4.78E+06 4.68E+05 GUANINE 5.29E+05 9.77E+04 1.63E+06 1.98E+06 2.49E+07 4.48E+05 1.51E+07 3.03E+05 1.57E+06 1.36E+05 3.52E+06 2.4E+06 1.19E+07 7.35E+05 8.51E+06 4.19E+05 2.37E+06 1.79E+06 6.77E+05 1.34E+07 9.58E+05 4.58E+06 7.04E+06 1.12E+06 5.85E+04 7.7E+04 1.17E+05 1.12E+05 2E+05 4.66E+06 4.63E+06 2.71E+07 1.1E+05 3.01E+05 2.16E+05 1.87E+05 2.79E+05 9.51E+04 2.78E+05 6.27E+05 7.84E+04 1.15E+05 1.18E+05 2.52E+05 1.04E+05 3.62E+07 9.93E+05 1.62E+07 7.46E+04 6.56E+06 3.38E+05 1.14E+05 8.82E+05 2.61E+07 2.42E+06 1.94E+06 5.64E+07 2.58E+06 1.45E+06 3.46E+06 GUANOSINE 5'-MONOPHOSPHATE 0 0 0 4E+05 6.76E+04 0 7.07E+03 3.43E+05 1.16E+05 0 3.86E+04 3.01E+05 7.42E+04 0 3.98E+05 708 0 1.62E+05 7.1E+04 1.63E+04 0 0 2.85E+06 0 0 0 0 0 0 0 0 1.31E+05 0 0 0 0 0 0 577 0 0 0 0 0 0 7.73E+05 0 1.52E+06 0 0 0 0 2.39E+04 2.95E+05 1.12E+05 1.79E+03 9.64E+05 4.19E+05 2.39E+05 1.61E+03 hexose alcohol 4.74E+05 7.88E+05 1.27E+06 1.44E+06 6.81E+05 6.62E+05 7.05E+06 1.69E+06 3.6E+05 5.12E+05 2.83E+05 8.12E+05 4E+05 4.18E+05 4.35E+05 5.18E+05 4.29E+05 9.18E+05 4.75E+05 6.33E+05 7.85E+05 6.26E+05 9.89E+05 1.15E+06 1.41E+05 4.69E+05 2.81E+05 4.87E+05 1.34E+06 2.88E+06 1.7E+07 7.32E+06 2.67E+05 6.75E+04 5.4E+05 4.7E+05 3.85E+05 2.57E+05 5.98E+06 1.67E+05 3.71E+05 5.08E+05 3.03E+05 6.62E+05 5.47E+05 1.26E+06 1.39E+07 2.94E+07 3.63E+05 4.83E+05 1.79E+06 7.02E+05 1.02E+06 1.68E+07 1.24E+06 4.27E+07 2.41E+07 1.44E+06 2.47E+06 5.15E+07 HOMOVANILLATE 2.53E+06 1.87E+05 3.84E+05 2.82E+07 6.83E+06 3.19E+05 9.82E+06 2.53E+05 7.12E+04 1.2E+05 7.18E+05 1.48E+05 1.94E+05 9.53E+04 8.32E+04 2E+05 1.24E+05 5.22E+06 1.9E+06 2.84E+05 2.08E+06 5.55E+05 1.3E+05 3.06E+05 5.6E+04 1.38E+05 7.91E+04 1.33E+05 1.31E+05 1.79E+07 5.28E+07 5.47E+06 7.96E+04 1.83E+05 5.53E+05 1.73E+05 1.16E+05 4.02E+04 2.99E+07 3.12E+05 4.79E+04 4.22E+05 8E+05 3.15E+06 2.48E+05 4.08E+05 1.66E+07 7.85E+06 4.82E+04 1.49E+05 1.95E+06 8.52E+04 1.48E+08 1.02E+07 2.01E+08 2.56E+06 1.05E+08 3.95E+08 2.94E+08 2.83E+07 HYPOXANTHINE 5.51E+05 4.24E+05 7.46E+05 1.37E+06 2.46E+07 1.18E+06 1.35E+07 7.82E+05 2.47E+06 5.27E+05 2.22E+06 2.51E+06 6.34E+06 8.93E+05 1.73E+07 4.99E+05 4.13E+06 2.01E+06 1.05E+06 2.5E+07 1.58E+06 4.55E+06 1E+08 1.89E+06 2.28E+05 3.32E+05 4.27E+05 5.12E+05 5.45E+05 2.98E+06 3.7E+06 3.24E+07 5.73E+05 5.24E+05 3.86E+05 3.95E+05 6.09E+05 1.43E+05 3.4E+05 5.04E+05 1.53E+05 3.45E+05 2.34E+05 4.88E+05 2.34E+05 2.69E+07 4.22E+05 1.02E+07 3.5E+05 2.39E+05 6.41E+05 3.54E+05 5.85E+05 2.15E+07 2.43E+06 8.63E+05 4.59E+07 1.96E+06 2.1E+06 2.09E+06 ISOCITRIC ACID 1.26E+06 1.07E+05 1.56E+06 3.9E+06 2.45E+07 3.58E+05 5.04E+07 2.15E+06 8.46E+04 5.87E+04 1.33E+05 1.95E+05 9.3E+05 2.03E+04 1.34E+05 2.28E+04 1.37E+05 5.82E+05 2.33E+05 6.22E+05 1.3E+05 3.55E+05 3.66E+05 5.31E+05 1.63E+04 2.32E+04 9.51E+03 1.56E+05 1.06E+05 3.98E+06 1.35E+08 2.04E+07 1.52E+04 1.88E+05 2.78E+04 3.17E+04 2.04E+04 1.64E+04 7.3E+06 1.41E+06 3.7E+04 2.4E+04 2.05E+04 4.62E+04 1.58E+05 3.77E+06 1.03E+08 5.63E+07 3.58E+04 4.03E+04 6.35E+06 5.44E+04 8.16E+06 1.26E+08 3.94E+07 9.15E+08 4.63E+08 3.65E+08 3.86E+07 2.71E+08 L-GLUTAMINE 2.57E+06 2.98E+06 4.12E+06 1.46E+06 1.27E+06 1.32E+06 1.08E+06 5.34E+06 3.41E+05 1.75E+05 2.29E+05 6.73E+05 4.51E+06 9.68E+04 5.42E+05 9E+04 8.75E+05 2.67E+05 2.28E+05 1.79E+06 7.38E+05 2.42E+06 2.11E+06 1.38E+06 9.66E+04 6.78E+04 1.37E+05 2.26E+05 2.08E+05 1.95E+06 3.01E+06 3.64E+06 6.51E+04 1.85E+04 1.58E+05 8.44E+04 9.3E+04 4.71E+04 2.03E+06 3.82E+05 5.6E+04 1.57E+05 1.29E+05 1.46E+05 1.82E+05 4.85E+06 2.15E+06 8.96E+06 1.07E+05 8.34E+04 1.28E+05 1.45E+05 2.21E+06 7.5E+06 1.7E+06 2.97E+06 9.27E+06 2.18E+06 2.1E+06 1.32E+06 L-METHIONINE 1.59E+05 1.71E+05 1.93E+05 1.33E+05 8.24E+04 8.36E+04 6.19E+04 3.62E+05 5.81E+05 1.18E+04 2.06E+05 8.14E+05 2.14E+05 6.36E+04 1.52E+06 2.67E+04 3.73E+04 5.52E+05 4.02E+05 1.76E+05 8.68E+04 3.67E+05 4.47E+06 8.47E+04 7.65E+03 6.07E+04 2.46E+04 5.57E+04 8.17E+04 4.42E+04 2.56E+05 1.49E+05 5.71E+03 6.6E+03 2.55E+03 1.36E+04 3.56E+04 726 3.1E+04 1.47E+05 569 1.07E+04 8.41E+03 2.62E+04 2.68E+03 2.34E+06 6.52E+04 1.83E+07 1.56E+04 2.06E+04 1.94E+04 5.04E+04 3.32E+05 6.45E+05 7.79E+05 1.45E+05 8.77E+05 1.37E+06 1.12E+06 1.53E+05 L-PHENYLALANINE 2.83E+05 2.84E+05 3.16E+05 4.18E+05 8.4E+05 2.49E+05 8.15E+05 5.86E+05 5.81E+05 3.05E+05 3.63E+05 8.36E+05 8.34E+05 2.51E+05 1.3E+06 2.44E+05 2.45E+05 7.02E+05 4.4E+05 4.86E+05 3.66E+05 1.74E+06 3.29E+06 2E+05 1.56E+05 2.46E+05 2.62E+05 3.68E+05 4.21E+05 7.69E+05 5.43E+05 1.68E+06 1.85E+05 1.09E+05 1.27E+05 2.35E+05 3.5E+05 8.43E+04 3.79E+05 1.88E+05 8.78E+04 1.46E+05 1.13E+05 2.4E+05 1.29E+05 1.06E+07 2.57E+05 5.03E+07 1.96E+05 2.72E+05 3.98E+05 2.89E+05 1.43E+06 9.76E+05 1.36E+06 2.05E+06 4.9E+06 6.74E+06 3.35E+06 1.06E+06 L-TYROSINE 5.37E+05 4.22E+05 6.11E+05 9.34E+05 1.35E+06 4.76E+05 1.39E+06 1.29E+06 8.23E+05 6.38E+05 7E+05 1.19E+06 1.57E+06 2.91E+05 2.08E+06 5.33E+05 2.6E+05 1.2E+06 7.09E+05 1.12E+06 6.45E+05 1.71E+06 5.45E+06 3.82E+05 3.6E+05 4.97E+05 5.41E+05 7.61E+05 8.9E+05 1.79E+06 1.2E+06 3.51E+06 4.29E+05 2.31E+05 3.01E+05 5.46E+05 8.59E+05 1.7E+05 7.24E+05 3.13E+05 1.73E+05 3.23E+05 2.53E+05 5.25E+05 2.24E+05 1.58E+07 5.87E+05 1.56E+07 4.52E+05 5.36E+05 8.29E+05 6.6E+05 2.16E+06 2.18E+06 7.97E+06 5.38E+06 9.78E+06 8.85E+06 8.38E+06 2.64E+06 MALONIC ACID 8.02E+06 9.4E+05 1.64E+07 3.26E+06 4.45E+06 6.39E+06 2.21E+07 2.47E+07 9.56E+05 1.19E+06 5.14E+06 2.32E+06 2.44E+07 1.1E+06 9.64E+05 1.21E+06 6.64E+06 1.48E+06 1.14E+06 2.06E+07 2.46E+06 2.5E+07 1.32E+06 1.29E+07 5.33E+05 9.67E+05 7.86E+05 1.09E+06 9.96E+05 5.45E+06 1.37E+07 3.57E+07 1.1E+06 9.97E+05 7.61E+05 1.28E+06 1.38E+06 8.17E+05 9.97E+06 1.17E+06 7.81E+05 1.03E+06 1.05E+06 1.43E+06 9.84E+05 3.12E+07 3.92E+07 4.62E+07 8.82E+05 8.69E+05 1.38E+06 1.01E+06 3.64E+06 7.34E+07 2.92E+06 5.32E+07 6.83E+07 8.5E+06 4.08E+06 7.4E+07 MEVALOLACTONE 1.41E+05 7.49E+04 6.76E+04 5.59E+05 2.53E+05 1.05E+05 3.3E+05 8.48E+04 5.98E+04 4.32E+04 4.74E+04 3.62E+04 8.74E+04 7.59E+04 2.95E+04 7E+04 4.79E+04 1.01E+05 1.61E+05 1.42E+05 1.35E+06 1.35E+06 6.02E+04 9.78E+05 1.75E+04 4.56E+04 6.37E+04 5.98E+04 5.81E+04 1.6E+06 2.45E+06 1.89E+05 5.75E+04 1.36E+05 3.63E+04 7.74E+04 6.44E+04 5.37E+04 2.82E+05 1.26E+06 2.26E+04 2.84E+04 9.68E+04 2.29E+05 7.73E+04 1.4E+05 7.18E+05 1.97E+06 1.25E+04 6.15E+04 7.85E+04 3.08E+04 5.37E+06 4.24E+05 6.33E+06 1.59E+06 2.43E+06 1.24E+07 9.78E+06 2E+06 N-ACETYL-DL-GLUTAMIC ACID 4.59E+04 1.12E+04 1.24E+05 1.96E+06 4.99E+05 8.48E+04 4.71E+05 4.44E+05 2.96E+04 4.06E+04 2.78E+04 1.17E+04 6.29E+04 2.17E+04 1.44E+04 1.24E+04 1.1E+04 1.52E+05 1.11E+04 1.34E+05 6.64E+05 3.12E+05 8.46E+04 4.15E+05 1.67E+03 6.59E+03 1.46E+04 2.35E+04 2.66E+04 9.98E+05 1.42E+06 6.57E+05 4.24E+04 8.01E+03 5.82E+04 8.46E+03 3.27E+04 1.34E+04 8.76E+05 1.31E+05 3.26E+04 1.19E+04 1.61E+04 5.44E+04 1.32E+04 2.27E+05 1.06E+06 7.82E+06 2.3E+04 3.1E+04 5.24E+04 8.28E+04 5.38E+06 9.84E+05 1.11E+07 1.93E+06 3.25E+06 1.86E+07 1.66E+07 2.33E+06 N-ACETYL-DL-SERINE 5.99E+05 6.27E+05 7.27E+05 1.43E+06 5.75E+05 1.33E+06 8.36E+05 1.28E+06 4.87E+05 9.51E+05 6.15E+05 6.48E+05 6.49E+05 4.96E+05 6.94E+05 5.47E+05 3.09E+05 7.76E+05 4.39E+05 6.74E+05 6.88E+05 6.44E+05 1.95E+06 7.97E+05 5.26E+05 6.14E+05 9.23E+05 1.45E+06 1.35E+06 7.1E+05 1.35E+06 4.04E+06 4.76E+05 1.26E+05 4.79E+05 5.54E+05 7.88E+05 3.03E+05 1.62E+06 1.21E+05 3.32E+05 6.62E+05 4.92E+05 7.38E+05 4.77E+05 3.6E+06 1.39E+06 6.59E+05 6.63E+05 6.17E+05 8.21E+05 9.72E+05 2.94E+06 1.82E+06 2E+06 4.95E+05 8.05E+06 4.16E+06 2.63E+06 2.32E+06 N-ACETYLGLYCINE 4.53E+05 2.66E+05 4.91E+05 9.05E+05 6.28E+05 1.97E+06 7.64E+06 8.23E+05 2.44E+05 3.62E+05 4.14E+05 3.32E+05 8.8E+05 2.16E+05 2.31E+05 2.49E+05 3.98E+05 3.65E+05 3.16E+05 1.09E+06 4.56E+05 8.27E+05 3.58E+05 7.77E+05 1.46E+05 1.71E+05 2.21E+05 2.68E+05 2.1E+05 6.03E+05 6.76E+05 2.16E+06 2.44E+05 2.23E+05 2.02E+05 2.87E+05 2.76E+05 1.83E+05 7.72E+05 3.05E+05 1.51E+05 1.53E+05 2.37E+05 3.11E+05 2.14E+05 1.59E+06 9.57E+05 2.42E+06 1.86E+05 1.52E+05 3.81E+05 1.37E+05 2.01E+06 1.58E+06 3.13E+06 1.32E+06 2.62E+06 5.13E+06 4.36E+06 1.6E+06 N-ACETYL-L-ASPARTIC ACID 9.48E+04 9.26E+03 1.31E+05 8.77E+05 1.45E+06 3.7E+05 3.07E+06 8.38E+05 1.97E+04 4.67E+04 1.05E+05 3.06E+04 7.52E+05 3.05E+04 6.13E+04 5.82E+03 3.82E+05 3.69E+04 8.19E+03 2.56E+06 5.73E+04 6.29E+05 1.13E+05 4.84E+05 1.42E+04 1.87E+04 1.13E+04 4.86E+04 3.65E+04 6.11E+05 9.46E+05 3.79E+06 6.3E+03 3.44E+03 1.88E+04 9.82E+03 1.43E+04 3.65E+03 1.85E+05 3.43E+04 2.31E+03 1.49E+04 1.88E+04 6.85E+04 2.11E+04 9E+06 3.26E+06 4.84E+06 6.94E+03 1.1E+04 2E+04 3.58E+04 1.61E+06 8.25E+06 3.81E+06 7.36E+06 1.28E+07 7.12E+06 5.51E+06 1.04E+07 N-ACETYL-L-LEUCINE 3.12E+05 2.51E+05 3.2E+05 8.5E+05 7.6E+05 8.32E+05 5.75E+05 4.02E+05 2.48E+05 3.9E+05 4.22E+05 3.38E+05 3.83E+05 2.62E+05 3.88E+05 2.86E+05 2.45E+05 9.82E+05 4.59E+05 4.03E+05 7.08E+05 7.36E+05 4.13E+05 6.88E+05 1.38E+05 1.97E+05 1.71E+05 2.36E+05 2.31E+05 3.85E+05 1.44E+06 8.48E+05 2.36E+05 2.27E+05 2.29E+05 1.98E+05 2.92E+05 1.75E+05 5.12E+05 6.08E+05 1.45E+05 2.03E+05 2.64E+05 5.19E+05 2.38E+05 6.57E+05 4.04E+05 1.88E+06 1.62E+05 1.49E+05 3.71E+05 2.15E+05 6.16E+06 9.68E+05 2.34E+07 1.23E+06 1.72E+06 1.52E+07 2.63E+07 6.56E+05 NICOTINATE 1.74E+04 1.82E+04 3.32E+04 6.53E+05 1.14E+05 7.29E+04 2.75E+05 1.09E+05 5.47E+04 3.14E+04 4.19E+04 1.19E+04 1.46E+04 3.83E+04 6.35E+04 4.6E+04 3E+04 8.47E+04 1.42E+05 1.08E+05 2.16E+05 1.65E+05 9.31E+04 6.23E+04 5.03E+03 2.35E+04 2.85E+04 1.25E+04 5.1E+04 1.88E+05 1.82E+06 4.42E+05 1.93E+04 1.79E+05 3.3E+04 3.91E+04 1.8E+04 4.83E+03 1.21E+05 2.54E+05 7.35E+03 2.15E+04 9.55E+04 1.55E+05 4.9E+04 2.03E+05 5.22E+05 1.8E+07 1.22E+04 1.47E+04 2.55E+05 7.97E+03 8.74E+06 7.18E+05 1.94E+07 3.97E+06 7.13E+05 2.92E+07 2.38E+07 3.13E+06 N-METHYL-D-ASPARTIC ACID 1.79E+06 1.44E+06 2.57E+06 6.68E+06 1.46E+06 1.04E+06 2.36E+06 5.39E+06 9.25E+05 1.2E+06 5.56E+05 1.19E+06 4.18E+06 7.16E+05 3.42E+06 7.18E+05 6.72E+05 7.76E+05 5.14E+05 2.59E+06 1.56E+06 2.03E+06 4.45E+06 1.94E+06 4.28E+05 8.91E+05 8.72E+05 1.48E+06 1.2E+06 1.39E+06 1.61E+06 1.47E+07 6.56E+05 2.61E+05 5.32E+05 8.12E+05 1.12E+06 2.89E+05 2.93E+06 4.2E+05 4.17E+05 7.86E+05 5.06E+05 1.02E+06 6.7E+05 7.55E+06 2.7E+06 1.96E+08 7.6E+05 8.06E+05 1.25E+06 1.42E+06 2.74E+06 1.14E+07 6.52E+06 1.29E+07 6.77E+06 1.13E+07 3.82E+06 8.35E+06 O-ACETYL-L-SERINE 1.08E+06 8.68E+05 1.25E+06 2.33E+06 1.02E+06 6.32E+05 2.2E+06 2.25E+06 5.58E+05 1.2E+06 3.24E+05 7.21E+05 1.51E+06 7.16E+05 8.48E+05 7.18E+05 4.43E+05 5.47E+05 3.76E+05 1.93E+06 9.58E+05 1.15E+06 4.91E+06 1.65E+06 2.68E+05 8.91E+05 4.47E+05 1.54E+06 6.33E+05 8.04E+05 9.76E+05 2.26E+06 6.56E+05 2.61E+05 2.83E+05 8.12E+05 1.12E+06 1.7E+05 2.52E+06 3.35E+05 2.12E+05 3.95E+05 3.12E+05 1.02E+06 4.03E+05 3.88E+06 2.6E+06 9.97E+07 7.6E+05 8.06E+05 1.25E+06 1E+06 4.04E+06 4E+06 1.05E+07 2.57E+06 4.3E+06 1.11E+07 1.26E+07 4.8E+06 Salicylic Acid-d4 3.8E+07 3.88E+07 5.3E+07 3.89E+07 4.29E+07 4.16E+07 3.8E+07 4.32E+07 4.98E+07 3.65E+07 3.85E+07 4.34E+07 4.91E+07 4.56E+07 5.95E+07 3.8E+07 3.92E+07 4.81E+07 6.7E+07 4.82E+07 4.34E+07 3.91E+07 5.6E+07 3.73E+07 3.36E+07 3.68E+07 3.48E+07 4.08E+07 3.51E+07 4.28E+07 3.74E+07 4.06E+07 3.79E+07 5.32E+07 4.13E+07 4.02E+07 3.99E+07 3.74E+07 4E+07 4.58E+07 3.73E+07 3.83E+07 3.97E+07 3.67E+07 3.81E+07 4.95E+07 3.71E+07 4.7E+07 4.27E+07 3.97E+07 3.48E+07 3.86E+07 4.46E+07 4.42E+07 3.77E+07 4.8E+07 3.73E+07 4.43E+07 3.87E+07 5.05E+07 SUCCINATE 1.11E+07 6.08E+06 1.21E+07 1.09E+08 4.14E+07 1.8E+07 7.4E+07 3.79E+07 4.44E+06 6.84E+06 8.54E+06 7.15E+06 2.15E+07 4.81E+06 4.21E+06 4.33E+06 9.41E+06 1.77E+07 1.05E+07 2.83E+07 1.01E+07 1.74E+07 6.66E+06 1.75E+07 3.43E+06 4.64E+06 3.73E+06 4.61E+06 4.93E+06 4.82E+07 7.07E+07 5.36E+07 5.21E+06 4.83E+06 4.5E+06 5.61E+06 6.01E+06 3.67E+06 3.53E+07 6.93E+06 3.1E+06 5.22E+06 5.17E+06 1.04E+07 5.45E+06 5.2E+07 1.12E+08 2.98E+08 3.67E+06 4.6E+06 1.02E+07 4E+06 2.31E+08 8.25E+07 4.76E+08 1.87E+08 2.07E+08 6.6E+08 6.86E+08 1.47E+08 Succinic Acid-d4 6.45E+06 7.7E+06 8.83E+06 6.52E+06 7.4E+06 7.99E+06 7.08E+06 7.49E+06 4.82E+06 6.02E+06 5.33E+06 5.63E+06 8.29E+06 5.29E+06 6.56E+06 4.22E+06 6.95E+06 6.42E+06 7.48E+06 8.44E+06 7.44E+06 6.37E+06 5.94E+06 5.54E+06 5.24E+06 6.07E+06 6.41E+06 6.5E+06 6.3E+06 7.13E+06 6.12E+06 6.63E+06 6.79E+06 9.12E+06 6.9E+06 6.88E+06 6.84E+06 6.34E+06 7.26E+06 5.79E+06 6.14E+06 6.09E+06 6.63E+06 5.98E+06 6.37E+06 7.79E+06 6.11E+06 6.68E+06 1.05E+07 6.49E+06 5.55E+06 5.84E+06 5.38E+06 6.13E+06 4.04E+06 7.19E+06 6.07E+06 4.02E+06 4.23E+06 6.69E+06 THREONINE/HOMOSERINE 7.72E+05 9.54E+05 1.04E+06 6.83E+05 1.01E+06 7.76E+05 1.02E+06 1.89E+06 6.77E+05 9.81E+05 5.21E+05 1.02E+06 1.32E+06 4.92E+05 1.88E+06 6.16E+05 5.24E+05 9.67E+05 5.91E+05 1.29E+06 6.37E+05 1.01E+06 6.76E+06 7.36E+05 6.41E+05 6.85E+05 1.33E+06 1.8E+06 1.91E+06 8.09E+05 6.4E+05 3.24E+06 4.09E+05 1.5E+05 5.29E+05 5.33E+05 7.03E+05 3.71E+05 8.47E+05 1.97E+05 4.8E+05 9.49E+05 5.61E+05 3.85E+05 6.8E+05 6.76E+06 6.28E+05 4.62E+07 8.08E+05 7.29E+05 4E+05 1.45E+06 8.48E+05 2.94E+06 2.43E+06 4.09E+06 3.42E+06 1.57E+06 1.99E+06 1.83E+06 THYMIDINE 5'-MONOPHOSPHATE 0 0 0 862 3.03E+03 0 927 0 8.29E+05 0 1.95E+05 1.77E+06 4.58E+03 0 4.91E+06 1.23E+03 0 1.87E+06 5.09E+05 1.69E+03 0 0 4.58E+07 0 0 0 0 0 0 0 586 5E+03 0 0 0 0 0 0 0 0 0 0 0 0 0 1.32E+06 1.54E+04 1.4E+04 0 0 0 0 2.48E+04 1.23E+06 1.61E+04 0 1.81E+05 1.68E+05 4.44E+03 650 URACIL 5.39E+04 5.75E+04 1.49E+04 2.26E+06 3.25E+05 3.54E+04 1.73E+05 6.44E+04 3.12E+05 6.63E+04 2.12E+05 1.29E+06 9.66E+04 3.05E+04 1.74E+06 8.51E+04 9.95E+04 3.57E+05 2.29E+05 2.4E+05 3.32E+04 2.4E+05 5.28E+06 1.09E+05 1.02E+04 3.24E+04 3.82E+04 6.46E+04 7.57E+04 1.01E+06 7.97E+05 3.48E+05 1.11E+04 4.38E+04 1.91E+04 1.04E+05 3.9E+04 4.15E+04 1.71E+05 1.75E+05 3.5E+04 5.76E+04 3.46E+04 3.1E+04 3.02E+04 8.2E+05 1.49E+05 5.27E+06 3.5E+04 3.89E+04 2.14E+05 3.05E+04 4.7E+05 3.69E+05 7.65E+06 5.67E+05 7.84E+05 4.07E+06 9.49E+06 6.36E+05 URATE 1.19E+06 9.42E+05 1.69E+06 6.11E+05 6.16E+05 5.92E+06 2.17E+06 2.31E+06 3.47E+05 2.67E+05 3.55E+05 1.25E+06 2.63E+06 1.5E+05 6.01E+05 2.46E+05 3.06E+05 2.94E+05 2.18E+05 2.92E+06 1.72E+06 3.58E+06 2.75E+06 1.16E+06 3.02E+05 2.75E+05 2.04E+05 5.24E+05 2.77E+05 1.76E+06 1.96E+06 4.22E+06 1.84E+05 1.78E+05 1.58E+05 4E+05 2.99E+05 1.35E+05 4.94E+06 2.75E+05 9.14E+04 1.86E+05 1.88E+05 3.61E+05 2.06E+05 7.47E+06 2.44E+06 3.24E+06 1.69E+05 5.91E+05 3.27E+05 2.85E+05 1E+06 4.3E+06 3.51E+06 2.15E+06 1.34E+07 3.69E+06 3.33E+06 5.21E+06 URIDINE 3.32E+06 5.53E+05 1.07E+06 2.91E+07 8.51E+06 1.14E+06 1.61E+07 2.15E+06 2.26E+07 8.27E+05 8.73E+06 2.65E+07 2.1E+06 9.47E+06 7.24E+07 1.01E+07 2.23E+06 3.69E+07 2.65E+07 2.75E+06 1.32E+06 3.46E+06 1.45E+08 1.23E+06 3.62E+05 4.23E+05 8.07E+05 6.56E+05 9.95E+05 1.85E+07 3.58E+07 1.24E+07 6.78E+05 1.94E+06 9.76E+05 1.05E+06 8.71E+05 6.12E+05 1.95E+07 1.01E+07 9.66E+05 1.34E+06 1.46E+06 3.42E+06 5.43E+05 1.85E+07 3.75E+07 7.62E+07 6.05E+05 5.53E+05 2.89E+06 1.34E+06 1.01E+08 4.07E+07 1.11E+08 4.21E+07 7.69E+07 2.93E+08 1.59E+08 8.42E+07 UROCANATE 1.88E+06 2.98E+06 2.46E+06 2.92E+06 1.24E+07 3.09E+06 8.7E+06 5.21E+06 2.94E+06 6.11E+06 3.12E+06 3.44E+06 5.89E+06 3.58E+06 3.02E+06 3.8E+06 3.73E+06 4.25E+06 2.68E+06 8.65E+06 2.51E+06 6.91E+06 7.07E+06 2.23E+06 2.89E+06 4.36E+06 4.35E+06 5.7E+06 6.44E+06 5.81E+06 1.1E+07 1.4E+07 3E+06 1.55E+06 1.93E+06 3.58E+06 5.48E+06 1.52E+06 4.92E+06 1.01E+06 1.42E+06 2.66E+06 2.09E+06 4.27E+06 1.93E+06 4.46E+07 1.14E+06 3.22E+06 4.06E+06 4.88E+06 6.52E+06 4.54E+06 9.54E+06 1.11E+07 2.1E+07 1.68E+06 3.51E+07 2.78E+07 1.99E+07 3.86E+06 XANTHINE 8.42E+05 1E+06 1.72E+06 1.2E+07 2.08E+07 2.38E+06 2.12E+07 1.68E+06 2.25E+06 1.18E+06 3.66E+06 5.41E+06 1.57E+07 1.57E+06 3.75E+07 8.2E+05 4.6E+06 3.12E+06 1.14E+06 2.18E+07 2.02E+06 1.18E+07 2.54E+08 2.97E+06 6.57E+05 9.15E+05 9.1E+05 1.49E+06 1.5E+06 6.6E+06 8.08E+06 3.98E+07 8.25E+05 5.5E+05 7.3E+05 1.02E+06 1.7E+06 3.07E+05 2.56E+06 9E+05 3.48E+05 6.59E+05 5.91E+05 1.13E+06 5.19E+05 6.21E+07 9.3E+05 6.28E+07 7.55E+05 8.62E+05 1.85E+06 1.07E+06 7.75E+06 2.22E+07 2.09E+07 3.71E+06 4.28E+07 2.18E+07 2.42E+07 7.59E+06 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention Index PubChem CID quant_moverz (R)-MALATE 1.01 92824 133.0140 2',4'-DIHYDROXYACETOPHENONE 9.44 6990 151.0397 2-HYDROXYPHENYLACETIC ACID 7.76 11914 151.0398 3-(2-HYDROXYPHENYL)PROPANOATE 8.73 873 165.0554 3-HYDROXYPHENYLACETATE 7.64 12122 151.0398 3-METHYL-2-OXOVALERIC ACID 6.71 47 129.0555 3-SULFINO-L-ALANINE 0.82 1549098 152.0020 4-COUMARATE 8.11 637542 163.0400 4-GUANIDINOBUTANOATE 1.63 500 144.0777 4-METHYL-2-OXO-PENTANOIC ACID 7.09 70 129.0556 4-PYRIDOXATE 5.55 6723 182.0456 ADENINE 1.53 190 134.0470 ALDOPENTOSE 0.82 NOT Found in Database 149.0453 ALLANTOIN 0.82 204 157.0364 ALPHA-HYDROXYISOBUTYRIC ACID 2.24 11671 103.0396 AZELAIC ACID 8.54 2266 187.0972 C12H22O11-DISACCHARIDE-(6C/6C; GLC-GLC/GLC-FRC/GAL-GLC) 0.88 NOT Found in Database 341.1082 C6H12O6-HEXOSE/KETOSE/INOSITOL 0.75 NOT Found in Database 179.0557 CITRAMALATE 2.20 1081 147.0297 CREATINE 0.91 586 130.0620 CYTIDINE 1.66 6175 242.0778 Disaccharide (6C/6C) 0.88 NOT Found in Database 377.0851 ETHYLMALONIC ACID 6.06 11756 131.0347 GLUCONIC ACID 0.72 10690 195.0506 GLUTARATE 4.68 743 131.0347 GLYCERALDEHYDE/LACTATE 1.20 NOT Found in Database 89.0236 GLYCOLATE 0.86 757 75.0080 GUANINE 1.55 764 150.0419 GUANOSINE 5'-MONOPHOSPHATE 1.94 6804 362.0504 hexose alcohol 0.73 NOT Found in Database 181.0715 HOMOVANILLATE 7.48 1738 181.0504 HYPOXANTHINE 2.08 790 135.0310 ISOCITRIC ACID 1.18 1198 191.0195 L-GLUTAMINE 0.74 5961 145.0615 L-METHIONINE 1.41 6137 148.0436 L-PHENYLALANINE 6.20 6140 164.0716 L-TYROSINE 3.39 6057 180.0663 MALONIC ACID 1.12 867 103.0033 MEVALOLACTONE 2.42 10428 147.0661 N-ACETYL-DL-GLUTAMIC ACID 2.20 185 188.0560 N-ACETYL-DL-SERINE 1.09 352294 146.0456 N-ACETYLGLYCINE 1.20 10972 116.0350 N-ACETYL-L-ASPARTIC ACID 1.59 65065 174.0405 N-ACETYL-L-LEUCINE 7.71 70912 172.0977 NICOTINATE 1.42 938 122.0247 N-METHYL-D-ASPARTIC ACID 0.83 22880 146.0456 O-ACETYL-L-SERINE 0.93 99478 146.0456 Salicylic Acid-d4 9.94 46782907 141.0493 SUCCINATE 2.29 1110 117.0190 Succinic Acid-d4 2.25 NOT Found in Database 121.0443 THREONINE/HOMOSERINE 0.73 NOT Found in Database 118.0508 THYMIDINE 5'-MONOPHOSPHATE 3.78 9700 321.0486 URACIL 1.67 1174 111.0197 URATE 1.89 1175 167.0207 URIDINE 2.87 6029 243.0619 UROCANATE 2.01 736715 137.0353 XANTHINE 2.53 1188 151.0259 METABOLITES_END #END