#METABOLOMICS WORKBENCH amitch_20151204_9498541_mwtab.txt DATATRACK_ID:447 efahy_20151227_074900 STUDY_ID:ST000290 ANALYSIS_ID:AN000462 PROJECT_ID:PR000232 VERSION 1 CREATED_ON December 27, 2015, 7:49 am #PROJECT PR:PROJECT_TITLE Climate Change and Starch Yield in Maize PR:PROJECT_TYPE MS study PR:PROJECT_SUMMARY Maize plants were grown under three different temperature regimes: 1) normal day PR:PROJECT_SUMMARY / normal night; 2) hot day / normal night; 3) hot day / hot night. Kernels from PR:PROJECT_SUMMARY developing ears were taken 14, 16, 18, 22, 26 and 40 days after pollination. PR:INSTITUTE University of Florida PR:DEPARTMENT Chemistry PR:LABORATORY Stewart PR:LAST_NAME Stewart PR:FIRST_NAME Jon PR:ADDRESS 126 Sisler Hall PR:EMAIL jds2@chem.ufl.edu PR:PHONE 846-0743 PR:FUNDING_SOURCE USDA #STUDY ST:STUDY_TITLE 2014 Biotron Experiment Metabolites ST:STUDY_TYPE Time course ST:STUDY_SUMMARY Maize plants were grown under three different temperature regimes: 1) normal day ST:STUDY_SUMMARY / normal night; 2) hot day / normal night; 3) hot day / hot night. Kernels from ST:STUDY_SUMMARY developing ears were taken 14, 16, 18, 22, 26 and 40 days after pollination. ST:INSTITUTE University of Florida ST:DEPARTMENT SECIM ST:LABORATORY Stewart ST:LAST_NAME Stewart ST:FIRST_NAME Jon D. ST:ADDRESS 102 Leigh Hall ST:EMAIL jds2@chem.ufl.edu ST:PHONE 352-846-0743 ST:NUM_GROUPS 3 ST:TOTAL_SUBJECTS 47 ST:STUDY_COMMENTS Normal day / normal night (17 samples); Hot day / normal night (14 samples); Hot ST:STUDY_COMMENTS day / hot night (17 samples) #SUBJECT SU:SUBJECT_TYPE Plant SU:SUBJECT_SPECIES Zea mays #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - N_N_plant4_14DAP Temperature:Control | Days after pollination:14 SUBJECT_SAMPLE_FACTORS - N_N_plant10_14DAP Temperature:Control | Days after pollination:14 SUBJECT_SAMPLE_FACTORS - N_N_plant20_14DAP Temperature:Control | Days after pollination:14 SUBJECT_SAMPLE_FACTORS - N_N_plant1_18DAP Temperature:Control | Days after pollination:18 SUBJECT_SAMPLE_FACTORS - N_N_plant5_18DAP Temperature:Control | Days after pollination:18 SUBJECT_SAMPLE_FACTORS - N_N_plant17_18DAP Temperature:Control | Days after pollination:18 SUBJECT_SAMPLE_FACTORS - N_N_plant14_22DAP Temperature:Control | Days after pollination:22 SUBJECT_SAMPLE_FACTORS - N_N_plant21_22DAP Temperature:Control | Days after pollination:22 SUBJECT_SAMPLE_FACTORS - N_N_plant22_22DAP Temperature:Control | Days after pollination:22 SUBJECT_SAMPLE_FACTORS - N_N_plant24_22DAP Temperature:Control | Days after pollination:22 SUBJECT_SAMPLE_FACTORS - N_N_plant6_26DAP Temperature:Control | Days after pollination:26 SUBJECT_SAMPLE_FACTORS - N_N_plant8_26DAP Temperature:Control | Days after pollination:26 SUBJECT_SAMPLE_FACTORS - N_N_plant15_26DAP Temperature:Control | Days after pollination:26 SUBJECT_SAMPLE_FACTORS - N_N_plant16_26DAP Temperature:Control | Days after pollination:26 SUBJECT_SAMPLE_FACTORS - N_N_plant3_30DAP Temperature:Control | Days after pollination:30 SUBJECT_SAMPLE_FACTORS - N_N_plant7_30DAP Temperature:Control | Days after pollination:30 SUBJECT_SAMPLE_FACTORS - N_N_plant12_30DAP Temperature:Control | Days after pollination:30 SUBJECT_SAMPLE_FACTORS - H_N_plant1_14DAP Temperature:Hot day | Days after pollination:14 SUBJECT_SAMPLE_FACTORS - H_N_plant2_14DAP Temperature:Hot day | Days after pollination:14 SUBJECT_SAMPLE_FACTORS - H_N_plant22_14DAP Temperature:Hot day | Days after pollination:14 SUBJECT_SAMPLE_FACTORS - H_N_plant6_18DAP Temperature:Hot day | Days after pollination:18 SUBJECT_SAMPLE_FACTORS - H_N_plant20_18DAP Temperature:Hot day | Days after pollination:18 SUBJECT_SAMPLE_FACTORS - H_N_plant23_18DAP Temperature:Hot day | Days after pollination:18 SUBJECT_SAMPLE_FACTORS - H_N_plant13_22DAP Temperature:Hot day | Days after pollination:22 SUBJECT_SAMPLE_FACTORS - H_N_plant21_22DAP Temperature:Hot day | Days after pollination:22 SUBJECT_SAMPLE_FACTORS - H_N_plant4_26DAP Temperature:Hot day | Days after pollination:26 SUBJECT_SAMPLE_FACTORS - H_N_plant5_26DAP Temperature:Hot day | Days after pollination:26 SUBJECT_SAMPLE_FACTORS - H_N_plant9_26DAP Temperature:Hot day | Days after pollination:26 SUBJECT_SAMPLE_FACTORS - H_N_plant17_26DAP Temperature:Hot day | Days after pollination:26 SUBJECT_SAMPLE_FACTORS - H_N_plant3_30DAP Temperature:Hot day | Days after pollination:30 SUBJECT_SAMPLE_FACTORS - H_N_plant8_30DAP Temperature:Hot day | Days after pollination:30 SUBJECT_SAMPLE_FACTORS - H_H_plant7_14DAP Temperature:Both hot day and hot night | Days after pollination:14 SUBJECT_SAMPLE_FACTORS - H_H_plant8_14DAP Temperature:Both hot day and hot night | Days after pollination:14 SUBJECT_SAMPLE_FACTORS - H_H_plant16_14DAP Temperature:Both hot day and hot night | Days after pollination:14 SUBJECT_SAMPLE_FACTORS - H_H_plant18_14DAP Temperature:Both hot day and hot night | Days after pollination:14 SUBJECT_SAMPLE_FACTORS - H_H_plant10_18DAP Temperature:Both hot day and hot night | Days after pollination:18 SUBJECT_SAMPLE_FACTORS - H_H_plant17_18DAP Temperature:Both hot day and hot night | Days after pollination:18 SUBJECT_SAMPLE_FACTORS - H_H_plant22_18DAP Temperature:Both hot day and hot night | Days after pollination:18 SUBJECT_SAMPLE_FACTORS - H_H_plant2_22DAP Temperature:Both hot day and hot night | Days after pollination:22 SUBJECT_SAMPLE_FACTORS - H_H_plant15_22DAP Temperature:Both hot day and hot night | Days after pollination:22 SUBJECT_SAMPLE_FACTORS - H_H_plant24_22DAP Temperature:Both hot day and hot night | Days after pollination:22 SUBJECT_SAMPLE_FACTORS - H_H_plant4_26DAP Temperature:Both hot day and hot night | Days after pollination:26 SUBJECT_SAMPLE_FACTORS - H_H_plant14_26DAP Temperature:Both hot day and hot night | Days after pollination:26 SUBJECT_SAMPLE_FACTORS - H_H_plant16_26DAP Temperature:Both hot day and hot night | Days after pollination:26 SUBJECT_SAMPLE_FACTORS - H_H_plant3_30DAP Temperature:Both hot day and hot night | Days after pollination:30 SUBJECT_SAMPLE_FACTORS - H_H_plant21_30DAP Temperature:Both hot day and hot night | Days after pollination:30 SUBJECT_SAMPLE_FACTORS - H_H_plant23_30DAP Temperature:Both hot day and hot night | Days after pollination:30 #COLLECTION CO:COLLECTION_SUMMARY n/a CO:SAMPLE_TYPE Maize kernel CO:COLLECTION_METHOD manual removal from maize ear CO:COLLECTION_LOCATION University of Wisconsin Biotron CO:STORAGE_CONDITIONS Frozen at -80C #TREATMENT TR:TREATMENT_SUMMARY n/a TR:PLANT_GROWTH_LOCATION Wisconsin Biotron Facility TR:PLANT_PLOT_DESIGN Random placement in growth facility TR:PLANT_LIGHT_PERIOD 16 h per day TR:PLANT_TEMP Normal day / normal night (28C day / 17C night; Hot day / normal night (38C / TR:PLANT_TEMP 17C); Hot day / hot night (38C / 28C) TR:PLANT_WATERING_REGIME Fully watered TR:PLANT_GROWTH_STAGE Varied TR:PLANT_METAB_QUENCH_METHOD Frozen at -80C #SAMPLEPREP SP:SAMPLEPREP_SUMMARY n/a SP:SAMPLEPREP_PROTOCOL_FILENAME Maize_Tissue_sample_prep.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 Instrument Parameters.pdf CH:INTERNAL_STANDARD Appendix A - Internal Standard Prep GLCMS.pdf #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE Instrument Parameters.pdf #MS MS:MS_COMMENTS - MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_NAME Thermo Scientific- Q Exactive #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area MS_METABOLITE_DATA_START Samples N_N_plant3_30DAP N_N_plant12_30DAP N_N_plant16_26DAP N_N_plant8_26DAP N_N_plant15_26DAP N_N_plant24_22DAP N_N_plant7_30DAP N_N_plant6_26DAP H_N_plant21_22DAP H_N_plant5_26DAP H_N_plant4_26DAP H_N_plant20_18DAP H_N_plant17_26DAP H_N_plant23_18DAP H_N_plant1_14DAP H_N_plant22_14DAP H_N_plant3_30DAP H_N_plant13_22DAP H_N_plant9_26DAP H_N_plant6_18DAP H_H_plant2_22DAP N_N_plant4_14DAP H_N_plant8_30DAP H_H_plant22_18DAP H_H_plant17_18DAP H_H_plant10_18DAP H_H_plant16_14DAP H_N_plant2_14DAP H_H_plant7_14DAP N_N_plant10_14DAP H_H_plant4_26DAP H_H_plant8_14DAP H_H_plant23_30DAP H_H_plant21_30DAP H_H_plant3_30DAP H_H_plant15_22DAP H_H_plant16_26DAP H_H_plant24_22DAP H_H_plant18_14DAP N_N_plant20_14DAP H_H_plant14_26DAP N_N_plant1_18DAP N_N_plant14_22DAP N_N_plant22_22DAP N_N_plant5_18DAP N_N_plant21_22DAP N_N_plant17_18DAP Factors Temperature:Control | Days after pollination:30 Temperature:Control | Days after pollination:30 Temperature:Control | Days after pollination:26 Temperature:Control | Days after pollination:26 Temperature:Control | Days after pollination:26 Temperature:Control | Days after pollination:22 Temperature:Control | Days after pollination:30 Temperature:Control | Days after pollination:26 Temperature:Hot day | Days after pollination:22 Temperature:Hot day | Days after pollination:26 Temperature:Hot day | Days after pollination:26 Temperature:Hot day | Days after pollination:18 Temperature:Hot day | Days after pollination:26 Temperature:Hot day | Days after pollination:18 Temperature:Hot day | Days after pollination:14 Temperature:Hot day | Days after pollination:14 Temperature:Hot day | Days after pollination:30 Temperature:Hot day | Days after pollination:22 Temperature:Hot day | Days after pollination:26 Temperature:Hot day | Days after pollination:18 Temperature:Both hot day and hot night | Days after pollination:22 Temperature:Control | Days after pollination:14 Temperature:Hot day | Days after pollination:30 Temperature:Both hot day and hot night | Days after pollination:18 Temperature:Both hot day and hot night | Days after pollination:18 Temperature:Both hot day and hot night | Days after pollination:18 Temperature:Both hot day and hot night | Days after pollination:14 Temperature:Hot day | Days after pollination:14 Temperature:Both hot day and hot night | Days after pollination:14 Temperature:Control | Days after pollination:14 Temperature:Both hot day and hot night | Days after pollination:26 Temperature:Both hot day and hot night | Days after pollination:14 Temperature:Both hot day and hot night | Days after pollination:30 Temperature:Both hot day and hot night | Days after pollination:30 Temperature:Both hot day and hot night | Days after pollination:30 Temperature:Both hot day and hot night | Days after pollination:22 Temperature:Both hot day and hot night | Days after pollination:26 Temperature:Both hot day and hot night | Days after pollination:22 Temperature:Both hot day and hot night | Days after pollination:14 Temperature:Control | Days after pollination:14 Temperature:Both hot day and hot night | Days after pollination:26 Temperature:Control | Days after pollination:18 Temperature:Control | Days after pollination:22 Temperature:Control | Days after pollination:22 Temperature:Control | Days after pollination:18 Temperature:Control | Days after pollination:22 Temperature:Control | Days after pollination:18 (R)-MALATE 5.82E+07 3.78E+07 5.72E+07 5.56E+07 5.54E+07 8.22E+07 4.36E+07 4.86E+07 4.87E+07 4.2E+07 4.56E+07 1.04E+08 5.14E+07 9.58E+07 1.5E+08 1.35E+08 4.27E+07 6.89E+07 6.06E+07 1.13E+08 5.02E+07 1.65E+08 3.27E+07 7.34E+07 1.05E+08 9.35E+07 1.53E+08 1.5E+08 1.53E+08 1.51E+08 3.99E+07 1.39E+08 2.21E+07 2.28E+07 1.98E+07 4.35E+07 3.64E+07 4.75E+07 1.42E+08 1.46E+08 3.3E+07 1.33E+08 7.42E+07 7.45E+07 1.2E+08 7.66E+07 1.18E+08 1-AMINOCYCLOPROPANE-1-CARBOXYLATE 6.67E+07 5.39E+07 7.82E+07 7.06E+07 6.3E+07 7.99E+07 5.46E+07 7.16E+07 6.73E+07 5.93E+07 6.42E+07 1.21E+08 9.36E+07 8.97E+07 1.48E+08 1.24E+08 6.62E+07 9.63E+07 8.19E+07 9.95E+07 1E+08 1.36E+08 5.58E+07 1.22E+08 1.2E+08 1.51E+08 1.52E+08 1.27E+08 1.66E+08 1.48E+08 7.07E+07 1.47E+08 2.6E+07 3.65E+07 3.2E+07 1.13E+08 6.37E+07 8.88E+07 1.54E+08 1.82E+08 6.39E+07 1.2E+08 7.73E+07 8.67E+07 1.14E+08 9.27E+07 9.64E+07 3'-CMP 1.16E+05 3.21E+05 7.29E+05 5.76E+05 6.35E+05 6.11E+03 5.22E+05 7.49E+05 6.86E+05 9.56E+04 6.16E+05 997 6.15E+05 3.4E+03 1.04E+03 1.2E+03 1.12E+05 2.75E+05 1.47E+05 1.95E+03 1.12E+06 774 6.37E+05 2.3E+04 3.02E+03 2.47E+04 1.26E+03 1.25E+03 1.65E+03 1.28E+03 5.8E+05 683 9.75E+04 1.71E+05 2.22E+05 8.66E+05 2.7E+05 7.35E+05 1E+03 1.55E+03 6.2E+04 1.12E+03 4.41E+05 1.45E+04 0 1.03E+05 946 4-AMINOBUTANOATE 1.88E+08 1.34E+08 1.26E+08 1.62E+08 1.24E+08 1.21E+08 1.43E+08 1.38E+08 1.66E+08 1.74E+08 1.93E+08 2.29E+08 2.68E+08 1.43E+08 2.27E+08 1.38E+08 2.56E+08 2.58E+08 2.38E+08 1.51E+08 6.07E+08 1.59E+08 2.34E+08 5.11E+08 3.04E+08 4.95E+08 2.53E+08 1.67E+08 4.28E+08 1.83E+08 4.44E+08 3.2E+08 1.26E+08 1.82E+08 1.36E+08 7.37E+08 4.58E+08 4.66E+08 3.07E+08 3.49E+08 1.28E+08 9.47E+07 1.13E+08 1.3E+08 1.23E+08 1.77E+08 1.11E+08 4-GUANIDINOBUTANOATE 6.05E+05 3.42E+05 1.12E+06 1.02E+06 1.09E+06 1.67E+06 3.39E+05 7.48E+05 9.75E+05 6.5E+05 7.56E+05 3.8E+06 1.54E+06 2.6E+06 6.85E+06 6.33E+06 1.98E+06 2.4E+06 1.92E+06 3.46E+06 2.4E+06 7.21E+06 8.87E+05 4.07E+06 4.77E+06 4.12E+06 7.52E+06 6.09E+06 6.14E+06 6.76E+06 7.17E+05 7.16E+06 2.3E+06 1.32E+06 1.45E+06 1.7E+06 1.45E+06 1.94E+06 8.08E+06 6.23E+06 2.87E+06 4.16E+06 1.7E+06 2.23E+06 2.81E+06 1.99E+06 4.47E+06 4-HYDROXY-L-PHENYLGLYCINE 1E+07 7.63E+06 8.88E+06 9.8E+06 8.93E+06 1.12E+07 7.03E+06 8.72E+06 8.09E+06 7.91E+06 8.96E+06 1.44E+07 1.17E+07 1.26E+07 1.73E+07 1.67E+07 1.07E+07 1.26E+07 1.3E+07 1.34E+07 1.2E+07 2E+07 8.81E+06 1.27E+07 1.5E+07 1.55E+07 1.76E+07 1.66E+07 2.23E+07 1.71E+07 8.67E+06 2.03E+07 7.44E+06 7.05E+06 8.06E+06 9.48E+06 9.53E+06 1.12E+07 1.8E+07 1.97E+07 1.08E+07 1.34E+07 1.15E+07 1.1E+07 1.25E+07 1.41E+07 1.35E+07 5,6-DIHYDROURACIL 2.51E+05 6.72E+04 1.87E+05 1.23E+05 3.37E+05 2.36E+05 2.68E+05 3.31E+05 9.31E+05 4.84E+05 3.92E+05 9.1E+05 7.65E+05 4.77E+05 6.18E+05 4.18E+05 4.79E+05 1.49E+06 4.97E+05 3.52E+05 2.62E+06 4.07E+05 9.83E+05 7.54E+05 6.14E+05 1.08E+06 4.87E+05 7.61E+05 1.54E+06 5.84E+05 3.74E+06 6.88E+05 4.09E+06 3.61E+06 3.68E+06 1.76E+06 2.48E+06 2.53E+06 3.3E+05 3.8E+05 6.7E+06 1.78E+05 4.21E+05 1.14E+05 6.11E+05 3.35E+05 1.8E+05 5'-DEOXYADENOSINE 5.16E+05 4.42E+05 6.4E+05 4.15E+05 6.32E+05 4.67E+05 4.79E+05 3.41E+05 4.49E+05 3.03E+05 3.2E+05 4.51E+05 3.52E+05 2.34E+05 8.54E+05 3.54E+05 3.11E+05 4.21E+05 3.48E+05 2.67E+05 3.01E+05 4.95E+05 2.67E+05 3.05E+05 3.47E+05 3.5E+05 8.16E+05 6.04E+05 4.56E+05 7.57E+05 4.09E+05 3.47E+05 2.7E+05 2.23E+05 1.82E+05 2.86E+05 3.22E+05 2.81E+05 8.1E+05 1.64E+06 2.09E+06 4.94E+05 5.74E+05 5.45E+05 4.15E+05 3.86E+05 3.57E+05 5-OXO-L-PROLINE 2.33E+07 1.75E+07 2.38E+07 2.88E+07 2.32E+07 2.14E+07 1.85E+07 2.2E+07 2.49E+07 2.02E+07 2.94E+07 4.43E+07 3.25E+07 2.25E+07 6.9E+07 5.01E+07 2.36E+07 4.5E+07 3.2E+07 3.2E+07 4.08E+07 4.59E+07 2.62E+07 4.89E+07 3.19E+07 3.02E+07 2.64E+07 5.12E+07 5.56E+07 4.1E+07 2.97E+07 2.57E+07 1.02E+07 1.63E+07 9.64E+06 3.98E+07 2.46E+07 2.89E+07 3.22E+07 1.01E+08 8.63E+07 3.78E+07 2.74E+07 3.32E+07 3.38E+07 3.3E+07 3.33E+07 6C-SUGAR ALCOHOL 1.69E+07 2.03E+07 1.59E+07 1.93E+07 1.84E+07 2.18E+07 1.73E+07 1.81E+07 1.75E+07 2E+07 1.83E+07 2.29E+07 1.89E+07 2.61E+07 1.37E+07 2.11E+07 1.9E+07 1.96E+07 1.94E+07 1.8E+07 1.42E+07 1.78E+07 2.08E+07 2.09E+07 1.23E+07 2E+07 1.73E+07 1.49E+07 2.21E+07 1.9E+07 1.32E+07 2.11E+07 1.98E+07 1.9E+07 2.07E+07 1.22E+07 1.48E+07 1.49E+07 1.99E+07 1.37E+07 1.8E+07 1.69E+07 1.7E+07 1.59E+07 2.07E+07 2E+07 1.83E+07 ADENINE 8.63E+07 1.06E+08 1.27E+08 9.7E+07 1.21E+08 5.42E+07 8.96E+07 9.36E+07 8.76E+07 9.84E+07 1.04E+08 6.24E+07 9.93E+07 5.33E+07 8.92E+07 6.88E+07 5.94E+07 1.3E+08 1.04E+08 2.57E+07 1.28E+08 7.07E+07 7.9E+07 1.26E+08 6.58E+07 1.06E+08 8.08E+07 5.5E+07 3.61E+07 7.99E+07 8.73E+07 5.3E+07 5.65E+07 6.54E+07 6.95E+07 1.24E+08 6.46E+07 1.06E+08 7.72E+07 8.28E+07 3.59E+07 4.56E+07 1.01E+08 1.02E+08 4.38E+07 1.13E+08 4.24E+07 Adenosine 1.43E+08 1.11E+08 1.37E+08 9.06E+07 1.4E+08 8.69E+07 1.36E+08 7.2E+07 9.55E+07 8.07E+07 8E+07 8.11E+07 9.84E+07 4.29E+07 1.22E+08 6.04E+07 9.4E+07 9.14E+07 8.71E+07 5.14E+07 1E+08 6.06E+07 7.69E+07 6.5E+07 6.42E+07 6.11E+07 1.02E+08 8.66E+07 5.68E+07 8.54E+07 1.02E+08 4.74E+07 4.61E+07 5.6E+07 5.05E+07 9.34E+07 9.77E+07 8.84E+07 1.07E+08 2.02E+08 3.77E+07 7.35E+07 1.26E+08 1.19E+08 6.3E+07 7.74E+07 6.32E+07 ADENOSINE 5'-MONOPHOSPHATE 3.11E+07 1.67E+07 4.09E+07 5.06E+07 4.66E+07 6.99E+07 1.65E+07 4.18E+07 3.66E+07 4.78E+07 5.15E+07 1.14E+08 8.01E+07 7.98E+07 2.17E+08 2.04E+08 7.49E+07 7.83E+07 9.08E+07 1.22E+08 8.73E+07 1.91E+08 4.7E+07 1.16E+08 1.51E+08 1.06E+08 1.58E+08 1.82E+08 1.72E+08 2.03E+08 3.65E+07 1.56E+08 1.56E+07 1.91E+07 1.81E+07 8.08E+07 4.05E+07 7.54E+07 1.57E+08 2E+08 9.19E+06 1.71E+08 8.76E+07 1.01E+08 1.06E+08 9.4E+07 1.25E+08 ADP 5.64E+05 3.17E+05 8.91E+05 1.31E+06 9.72E+05 4.94E+06 4E+05 1.24E+06 1.38E+06 5.96E+05 6.92E+05 6.73E+06 1.03E+06 7.32E+06 2.14E+07 1.29E+07 6.43E+05 4.95E+06 1.14E+06 1.3E+07 1.4E+06 2.39E+07 7.36E+05 8.6E+06 1.21E+07 1.43E+07 1.83E+07 1.89E+07 2.77E+07 2.41E+07 6.94E+05 1.75E+07 2.23E+05 4.28E+05 1.78E+05 1.02E+06 5.36E+05 1.47E+06 1.53E+07 2.53E+07 3.67E+04 1.65E+07 1.89E+06 1.87E+06 1.13E+07 6.46E+06 1.26E+07 ALANINE/SARCOSINE 5.53E+08 3.68E+08 4.37E+08 5.22E+08 3.73E+08 5.62E+08 4.05E+08 4.69E+08 5.03E+08 4.3E+08 4.9E+08 7.34E+08 5.98E+08 5.47E+08 1.09E+09 8.55E+08 5.17E+08 7.57E+08 5.51E+08 5.62E+08 8.55E+08 8.72E+08 4.86E+08 9.06E+08 6.78E+08 9.07E+08 7.85E+08 8.71E+08 1.03E+09 9.93E+08 5.67E+08 8.66E+08 1.64E+08 2.81E+08 2.3E+08 9.37E+08 5.6E+08 7.17E+08 8.17E+08 1.29E+09 3.05E+08 7.37E+08 4.86E+08 6.39E+08 7.94E+08 6.39E+08 6.03E+08 ALDO/KETO-HEXOSE 1.04E+07 1.84E+07 1.77E+07 1.81E+07 1.72E+07 2.22E+07 1.55E+07 1.65E+07 1.66E+07 1.72E+07 1.68E+07 2.45E+07 1.27E+07 2.28E+07 2.58E+07 2.94E+07 1.94E+07 1.66E+07 2.23E+07 2.22E+07 1.23E+07 3.36E+07 1.83E+07 2.11E+07 1.8E+07 2.36E+07 2.48E+07 3.02E+07 3.58E+07 2.46E+07 1.8E+07 3.25E+07 2.77E+07 2.18E+07 2.63E+07 8.96E+06 1.77E+07 1.28E+07 3.37E+07 2.08E+07 5.35E+07 2.56E+07 1.56E+07 1.51E+07 2.56E+07 2.07E+07 2.36E+07 ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE_1 7.89E+07 4.37E+07 6.33E+07 5.28E+07 5.16E+07 3.26E+07 7.31E+07 4.88E+07 6.74E+07 8.53E+07 1.05E+08 2.15E+07 9.05E+07 2.9E+07 7.92E+06 7.2E+06 1.01E+08 6.38E+07 8.84E+07 2.9E+07 1.53E+08 8.11E+06 1.37E+08 1.19E+08 4.13E+07 2.84E+07 2.62E+06 6.8E+06 1.51E+07 8.95E+06 1.79E+08 9.14E+06 1.06E+07 4.22E+07 3.05E+07 1.93E+08 1.67E+08 1.46E+08 9.72E+06 1.01E+07 2.87E+06 8.73E+06 3.84E+07 5.27E+07 1.48E+07 4.7E+07 2.04E+07 ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE_2 2.09E+07 8.69E+06 1.11E+07 1.54E+07 1.26E+07 8.17E+06 1.98E+07 1.23E+07 2E+07 2.3E+07 2.94E+07 1.04E+07 1.75E+07 6.3E+06 1.39E+07 1.09E+07 2.9E+07 1.78E+07 2.16E+07 1.22E+07 4.88E+07 1.89E+07 4.23E+07 3.64E+07 1.7E+07 8.52E+06 1.33E+07 1.57E+07 3.43E+07 2.4E+07 5.1E+07 1.28E+07 1.07E+07 1.24E+07 1.1E+07 5.53E+07 4.77E+07 4.76E+07 1.37E+07 2.69E+07 2.81E+07 3.25E+07 1.38E+07 1.34E+07 9.14E+06 1.13E+07 1.38E+07 ASPARTATE 2.28E+08 1.84E+08 2.32E+08 1.6E+08 2.03E+08 1.69E+08 2.05E+08 1.79E+08 1.88E+08 2.01E+08 2.34E+08 2.03E+08 2.08E+08 2.39E+08 2.17E+08 2.08E+08 2.03E+08 2.25E+08 2.32E+08 2.62E+08 3.2E+08 3.15E+08 1.91E+08 2.44E+08 3.24E+08 2.94E+08 3.38E+08 2.56E+08 3.44E+08 2.43E+08 2.76E+08 3.37E+08 1.9E+08 2.58E+08 1.95E+08 2.33E+08 2.61E+08 2.81E+08 2.99E+08 2.09E+08 3.16E+08 2.03E+08 2.23E+08 1.89E+08 1.92E+08 2.39E+08 2.48E+08 Caffeine-D3 6.37E+06 6.39E+06 6.41E+06 6.04E+06 6.61E+06 6.23E+06 6.61E+06 5.91E+06 5.6E+06 6.55E+06 6.59E+06 6.3E+06 6.39E+06 6.19E+06 6.07E+06 6.43E+06 6.43E+06 6.62E+06 6.41E+06 6.56E+06 6.56E+06 6.24E+06 6.49E+06 6.43E+06 6.61E+06 6.61E+06 6.29E+06 6.35E+06 6.22E+06 6.14E+06 6.43E+06 6.42E+06 6.69E+06 6.33E+06 6.8E+06 6.53E+06 6.6E+06 6.51E+06 6.39E+06 6.2E+06 6.53E+06 6.52E+06 6.58E+06 6.36E+06 6.34E+06 6.83E+06 6.49E+06 CITRATE 6.26E+06 3.76E+06 9.48E+06 1.09E+07 8.76E+06 2.24E+07 3.54E+06 8.3E+06 7.5E+06 5.1E+06 5.53E+06 1.36E+08 8.75E+06 5.34E+07 3.14E+08 2.58E+08 8.45E+06 2.31E+07 1.66E+07 1.19E+08 1.36E+07 3.16E+08 4E+06 4.69E+07 9.25E+07 1.5E+08 2.7E+08 2.65E+08 3.05E+08 3.28E+08 7.65E+06 2.66E+08 2.68E+07 7.26E+06 1.31E+07 1.42E+07 9.34E+06 1.3E+07 2.84E+08 3.35E+08 4.22E+07 2.51E+08 1.44E+07 1.34E+07 1.89E+08 2.56E+07 1.28E+08 CITRULLINE 3.15E+07 1.73E+07 2.09E+07 1.96E+07 1.7E+07 1.89E+07 2.72E+07 1.61E+07 2.5E+07 2.51E+07 2.78E+07 2.35E+07 2.9E+07 1.99E+07 1.13E+08 5.91E+07 3.22E+07 2.89E+07 2.29E+07 2.14E+07 3.17E+07 6.58E+07 3.35E+07 2.84E+07 2.09E+07 2.44E+07 3.94E+07 7.16E+07 5.8E+07 7.5E+07 2.87E+07 4.23E+07 3.66E+06 6.43E+06 5.26E+06 3.13E+07 2.85E+07 3.2E+07 3.64E+07 1.28E+08 7.22E+06 2.94E+07 2.09E+07 2.12E+07 2.46E+07 2.63E+07 2.08E+07 CYS-GLY 7.16E+05 1.21E+06 1.8E+05 6.04E+05 7.87E+05 3.87E+05 1.56E+06 9.24E+05 4.2E+05 2.17E+06 2.89E+06 3.91E+05 2.52E+06 1.89E+06 8.37E+05 2.41E+06 4.74E+06 1.29E+06 2.14E+06 3.5E+06 2.56E+06 2.16E+06 3.56E+06 2.44E+06 4.04E+06 1.69E+06 1.22E+06 3.99E+06 8.34E+06 3.48E+06 1.41E+06 7.88E+05 3E+06 3.17E+06 3.05E+06 1.94E+06 2.29E+06 2.32E+06 3.17E+05 6.22E+05 4.78E+06 3.29E+06 6.01E+05 2.12E+05 3.89E+05 1.71E+06 3.09E+06 CYTIDINE 3.3E+06 2.4E+06 3.23E+06 1.89E+06 3.03E+06 9.73E+05 3.2E+06 9.56E+05 1.28E+06 1.09E+06 1.34E+06 1.45E+06 1.35E+06 7.85E+05 5.31E+06 2.81E+06 1.27E+06 1.57E+06 1.39E+06 9.1E+05 2.62E+06 3.66E+06 9.47E+05 9.78E+05 1.35E+06 1.09E+06 4.93E+06 2.61E+06 3.45E+06 4.74E+06 1.37E+06 3.09E+06 6.69E+05 7.29E+05 5.5E+05 2.2E+06 1.28E+06 2.14E+06 5.05E+06 9.43E+06 4.65E+05 3.02E+06 2.69E+06 2.48E+06 2.03E+06 9.78E+05 1.24E+06 CYTOSINE 9.33E+05 8.55E+05 1.01E+06 5.96E+05 9.32E+05 9.84E+05 9.43E+05 8.01E+05 7.9E+05 8.53E+05 1.08E+06 9.85E+05 1.16E+06 7.98E+05 2.25E+06 2.1E+06 1.29E+06 1.22E+06 6.81E+05 1.06E+06 8.78E+05 1.86E+06 9.36E+05 1.08E+06 1.15E+06 1.48E+06 1.68E+06 1.92E+06 1.9E+06 2E+06 1.13E+06 1.9E+06 1.51E+06 1.24E+06 1.21E+06 7.14E+05 1.25E+06 7.86E+05 1.69E+06 2.23E+06 1.16E+06 1.67E+06 6.72E+05 8.2E+05 1.25E+06 7.61E+05 1.12E+06 D-(+)-RAFFINOSE 2.85E+06 2.38E+06 2.78E+06 2.82E+06 2.79E+06 3.2E+06 1.12E+06 2.54E+06 2.27E+06 2.27E+06 2.54E+06 1.42E+06 2.94E+06 3.5E+06 7.67E+06 4.3E+06 4.4E+06 3.13E+06 3.3E+06 3.53E+06 3.04E+06 5.14E+06 2.25E+06 3.21E+06 3.57E+06 4.28E+06 4.01E+06 3.81E+06 8.62E+06 3.45E+06 2.27E+06 6.71E+06 3.89E+06 2.69E+06 5.1E+06 2.62E+06 2.63E+06 2.91E+06 5.12E+06 3.75E+06 3.02E+06 3.35E+06 2.94E+06 3.1E+06 3.36E+06 3.54E+06 3.49E+06 GLUTARATE 1.63E+06 9.99E+05 1.21E+06 1.06E+06 1.17E+06 7.66E+05 1.3E+06 8.89E+05 1.48E+06 1.77E+06 2.19E+06 8.54E+05 1.99E+06 9.2E+05 1E+06 1.09E+06 2.57E+06 1.32E+06 2.52E+06 8.2E+05 3.75E+06 1.12E+06 3.13E+06 2.64E+06 1.35E+06 1.2E+06 1.36E+06 9.92E+05 1.37E+06 9.46E+05 5.16E+06 1.08E+06 9.15E+05 3.45E+06 3.12E+06 3.87E+06 4.49E+06 3.77E+06 1.25E+06 1.01E+06 1.02E+05 7.01E+05 9.02E+05 1.08E+06 6.05E+05 1.08E+06 5.26E+05 GUANINE 2.98E+07 3.54E+07 3.56E+07 2.91E+07 3.55E+07 1.13E+07 2.84E+07 3.18E+07 2.36E+07 2.72E+07 3.02E+07 1.15E+07 3.35E+07 8.62E+06 1.18E+07 1.04E+07 2.55E+07 3.12E+07 3.47E+07 7.53E+06 4.17E+07 1.22E+07 2.68E+07 2.54E+07 1.69E+07 2.43E+07 1.41E+07 8.86E+06 1.58E+07 1.33E+07 3.64E+07 1.24E+07 1.07E+07 1.39E+07 1.2E+07 4.74E+07 2.47E+07 3.35E+07 1.56E+07 1.52E+07 3.47E+07 9.32E+06 1.93E+07 1.73E+07 7.87E+06 2.36E+07 7.18E+06 Guanosine 9.3E+06 8.53E+06 9.74E+06 7.62E+06 1.09E+07 7.9E+06 8.38E+06 6.49E+06 7.23E+06 6.09E+06 6.38E+06 1.14E+07 7.75E+06 6.94E+06 2.26E+07 1.99E+07 6.79E+06 8.84E+06 8.36E+06 9.56E+06 9.94E+06 1.74E+07 5.65E+06 7.41E+06 1.1E+07 8.03E+06 1.89E+07 1.86E+07 1.51E+07 1.93E+07 7.76E+06 1.56E+07 4.11E+06 4.47E+06 3.71E+06 1.05E+07 6.84E+06 7.93E+06 1.83E+07 2.48E+07 3.45E+06 1.56E+07 1.1E+07 9.72E+06 1.2E+07 8.08E+06 1.2E+07 GUANOSINE 5'-MONOPHOSPHATE 2.53E+06 2.16E+06 4.39E+06 4.78E+06 4.93E+06 3.08E+06 2.23E+06 3.74E+06 2.31E+06 4.17E+06 4.39E+06 9.76E+06 6.81E+06 6.35E+06 2.05E+07 1.78E+07 5.79E+06 6.02E+06 7.95E+06 1.08E+07 7.21E+06 1.86E+07 3.62E+06 8.7E+06 1.2E+07 8.73E+06 1.72E+07 1.73E+07 1.83E+07 2.18E+07 3.31E+06 1.57E+07 7.97E+05 1.57E+06 6.95E+05 6.92E+06 3.38E+06 6.39E+06 1.81E+07 2.08E+07 1.14E+05 1.48E+07 7.53E+06 7.91E+06 1.01E+07 7.65E+06 1.14E+07 HEXOSE-6-PHOSPHATE 7.49E+05 1.92E+06 2.78E+06 9.6E+05 1.9E+06 1E+06 1.25E+06 1.13E+06 1.47E+06 1.62E+06 2.77E+06 3.38E+06 2.89E+06 3.23E+06 3.92E+06 4.28E+06 3.2E+06 1.65E+06 3.06E+06 3.52E+06 3.2E+06 4.8E+06 1.59E+06 3.18E+06 3.69E+06 3.83E+06 3.84E+06 4.16E+06 4.71E+06 4.41E+06 1.01E+06 4.53E+06 6.16E+06 4.87E+06 5.36E+06 8.93E+05 1.25E+06 2.9E+06 4.06E+06 3.94E+06 2.29E+06 3.77E+06 3.25E+06 3.07E+06 3.45E+06 3.69E+06 3.72E+06 HEXOSE-DISACCHARIDE 1.33E+08 1.19E+08 1.29E+08 1.34E+08 1.27E+08 1.36E+08 1.13E+08 1.22E+08 1.17E+08 1.15E+08 1.23E+08 1.46E+08 1.35E+08 1.41E+08 1.44E+08 1.46E+08 1.32E+08 1.35E+08 1.49E+08 1.36E+08 1.33E+08 1.37E+08 1.16E+08 1.45E+08 1.48E+08 1.53E+08 1.41E+08 1.4E+08 1.47E+08 1.44E+08 1.06E+08 1.48E+08 8.62E+07 9.24E+07 1.04E+08 1.25E+08 1.12E+08 1.22E+08 1.49E+08 1.48E+08 9.04E+07 1.29E+08 1.37E+08 1.33E+08 1.27E+08 1.43E+08 1.33E+08 HOMOCYSTEINE 7.86E+05 5.74E+05 8.1E+05 1.72E+05 5.04E+05 4.88E+05 3.92E+05 9.76E+05 1.25E+06 8.64E+05 1.1E+06 1.03E+06 1.82E+06 4.37E+05 2.12E+06 1.34E+06 8.36E+05 1.7E+06 1.08E+06 7.45E+05 2.97E+06 1.32E+06 1.44E+06 2.37E+06 1.58E+06 2.14E+06 1.96E+06 1.53E+06 2.87E+06 1.79E+06 2.91E+06 1.48E+06 1.34E+05 1.19E+06 8.76E+05 3.27E+06 2.05E+06 2.54E+06 4.66E+05 2.76E+06 7.61E+05 7.11E+05 6.28E+05 8.89E+05 7.18E+05 1.01E+06 2.18E+05 ISOCITRIC ACID 8.2E+05 5.54E+05 9.13E+05 9.05E+05 8.72E+05 1.1E+06 6.56E+05 8.58E+05 1.03E+06 7.35E+05 9.85E+05 1.6E+06 9.43E+05 1.36E+06 2.22E+06 1.65E+06 9.36E+05 1.65E+06 1.19E+06 1.57E+06 1.44E+06 3.86E+06 7.73E+05 1.7E+06 1.41E+06 2.25E+06 3.26E+06 3.55E+06 4.01E+06 3.87E+06 1.14E+06 3.82E+06 1.39E+05 5.69E+05 2.13E+05 1.5E+06 1.3E+06 1.4E+06 3.72E+06 2.95E+06 6.89E+04 1.62E+06 1.26E+06 1.15E+06 2.5E+06 4.96E+05 1.68E+06 LEUCINE 1.25E+08 9.12E+07 1.39E+08 1.18E+08 1.1E+08 1.84E+08 9.66E+07 1.13E+08 1.17E+08 9.49E+07 1.09E+08 2.99E+08 1.45E+08 2.04E+08 4.41E+08 4.02E+08 1.25E+08 2.02E+08 1.6E+08 2.28E+08 2.7E+08 4.06E+08 9.64E+07 3.09E+08 2.62E+08 3.43E+08 3.88E+08 3.72E+08 4.22E+08 4.19E+08 1.6E+08 3.55E+08 8.25E+07 9.73E+07 8.18E+07 2.08E+08 1.47E+08 2.23E+08 3.87E+08 4.73E+08 2.15E+08 3.02E+08 1.74E+08 1.82E+08 2.72E+08 2.21E+08 2.49E+08 L-GLUTAMINE 1.25E+09 1.02E+09 1.02E+09 1.51E+09 1.28E+09 1.05E+09 1.13E+09 1.16E+09 1.02E+09 7.42E+08 9.18E+08 9.66E+08 1.18E+09 7.72E+08 1.77E+09 9.24E+08 1.01E+09 1.26E+09 1.37E+09 1.08E+09 8.77E+08 1.19E+09 9.29E+08 8.6E+08 1.49E+09 9.51E+08 7.36E+08 1.21E+09 9.91E+08 1.45E+09 9.25E+08 7.61E+08 1.08E+08 2.09E+08 1.56E+08 1.07E+09 9.56E+08 7.51E+08 8.3E+08 2.32E+09 9.24E+08 1.24E+09 1.48E+09 1.13E+09 8E+08 1.23E+09 1.04E+09 L-Isoleucine 1.28E+08 9.65E+07 1.42E+08 1.13E+08 1.14E+08 1.45E+08 1.18E+08 1.04E+08 1.13E+08 1.05E+08 1.16E+08 2.16E+08 1.54E+08 1.66E+08 3.71E+08 3.03E+08 1.66E+08 1.5E+08 1.7E+08 1.85E+08 2.27E+08 3.33E+08 1.28E+08 2.79E+08 2.11E+08 2.66E+08 3.51E+08 3.01E+08 4.09E+08 3.56E+08 1.51E+08 3.11E+08 9.54E+07 1E+08 9.86E+07 1.94E+08 1.41E+08 1.95E+08 3.48E+08 4.13E+08 2.15E+08 2.45E+08 1.37E+08 1.5E+08 2.04E+08 1.75E+08 1.84E+08 L-METHIONINE 2.61E+08 1.76E+08 1.83E+08 1.99E+08 2.09E+08 1.58E+08 1.91E+08 2.06E+08 1.97E+08 1.58E+08 1.74E+08 1.75E+08 2.55E+08 1.28E+08 2.46E+08 2.17E+08 3.56E+08 2.37E+08 3.18E+08 1.39E+08 3.54E+08 2.59E+08 2.88E+08 3.21E+08 2.18E+08 2.8E+08 2.96E+08 1.82E+08 3.21E+08 2.86E+08 3.13E+08 2.47E+08 7.61E+07 1.21E+08 1.03E+08 4.04E+08 2.85E+08 2.98E+08 3.15E+08 3.2E+08 9.05E+07 2.03E+08 1.72E+08 1.71E+08 1.6E+08 2.06E+08 1.31E+08 L-PROLINE 1.64E+08 1.15E+08 2.07E+08 1.33E+08 1.3E+08 1.65E+08 1.15E+08 1.2E+08 1.45E+08 1.34E+08 1.25E+08 2.49E+08 1.34E+08 1.41E+08 8.8E+08 8.22E+08 1.74E+08 1.55E+08 1.51E+08 1.82E+08 1.88E+08 6.33E+08 1.42E+08 2E+08 1.9E+08 2.06E+08 6.28E+08 5.66E+08 5.12E+08 6.67E+08 1.57E+08 4.97E+08 9.24E+07 8.47E+07 9.76E+07 2.31E+08 1.53E+08 1.57E+08 5.59E+08 2.12E+09 4.87E+08 2.95E+08 1.29E+08 1.39E+08 2.93E+08 1.99E+08 2.98E+08 L-TYROSINE 1.29E+08 1.11E+08 1.47E+08 1.38E+08 1.34E+08 1.76E+08 1.26E+08 1.16E+08 1.09E+08 1.06E+08 1.26E+08 2.42E+08 1.64E+08 2.21E+08 4.32E+08 3.84E+08 1.42E+08 1.76E+08 1.69E+08 2.7E+08 2.2E+08 4.84E+08 1.11E+08 2.38E+08 2.48E+08 2.93E+08 4.22E+08 3.78E+08 4.42E+08 4.62E+08 1.4E+08 3.74E+08 6.9E+07 8.41E+07 7.52E+07 1.87E+08 1.38E+08 1.8E+08 4.15E+08 5.04E+08 1.53E+08 3.11E+08 1.81E+08 1.92E+08 2.43E+08 2.16E+08 2.68E+08 L-Valine or L-Norvaline 3.16E+08 2.29E+08 3.42E+08 3.39E+08 2.99E+08 4.75E+08 2.69E+08 2.95E+08 3.47E+08 2.71E+08 3.06E+08 8.16E+08 3.93E+08 5.71E+08 1.69E+09 1.22E+09 3.32E+08 4.98E+08 4.38E+08 6.92E+08 5.71E+08 1.38E+09 2.76E+08 8.65E+08 8.14E+08 9.45E+08 1.37E+09 1.31E+09 1.68E+09 1.47E+09 3.5E+08 1.32E+09 1.41E+08 1.94E+08 1.69E+08 5.74E+08 3.32E+08 4.98E+08 1.37E+09 1.85E+09 4.18E+08 8.98E+08 4.39E+08 4.84E+08 8.22E+08 5.55E+08 7.22E+08 METHYL BETA-D-GALACTOSIDE 4.97E+06 6.13E+06 2.1E+06 2.73E+05 2.64E+06 1.68E+05 6.6E+06 1.72E+05 1.57E+06 6.68E+06 5.04E+06 2.84E+05 3.72E+06 2.81E+05 1.21E+05 8.87E+04 6.74E+06 2E+05 2.01E+06 1.3E+05 3.44E+06 3.97E+05 1.06E+07 1.65E+05 4.31E+05 3.78E+05 2.79E+05 1.71E+05 4.44E+05 1.2E+05 4.37E+06 3.16E+05 1.01E+07 6.66E+06 6.88E+06 1.84E+06 3.75E+06 2.53E+06 3.47E+05 5.32E+04 8.39E+06 4.93E+04 1.54E+06 9.29E+04 2.84E+05 3.33E+05 2.73E+05 N(PAI)-METHYL-L-HISTIDINE 8.77E+06 7.1E+06 8.56E+06 8.84E+06 8.92E+06 9.09E+06 6.22E+06 9.16E+06 7.31E+06 6.51E+06 7.23E+06 1.1E+07 8.65E+06 8.98E+06 1.52E+07 1.41E+07 1.17E+07 9.34E+06 9.51E+06 9.57E+06 9.75E+06 1.71E+07 7.62E+06 8.66E+06 9.4E+06 8.94E+06 1.28E+07 1.57E+07 1.54E+07 1.6E+07 8.18E+06 1.27E+07 1.35E+07 1.03E+07 1.2E+07 9.28E+06 9.65E+06 9.12E+06 1.24E+07 1.84E+07 7.49E+06 1.35E+07 8.51E+06 9.56E+06 1.5E+07 9.61E+06 1.1E+07 N-ACETYLPUTRESCINE 5.95E+05 5E+05 1.01E+06 9.52E+05 8.25E+05 1.19E+06 4.13E+05 9.26E+05 9.52E+05 3.43E+05 8.81E+05 3.5E+06 1.18E+06 1.42E+06 1.8E+07 1.14E+07 1.2E+06 1.27E+06 1.44E+06 3.38E+06 5.42E+06 1.32E+07 9.35E+05 3.16E+06 5.64E+06 5.43E+06 1.24E+07 1.19E+07 2.32E+07 1.63E+07 2.04E+06 1.6E+07 7.65E+05 1.11E+06 1.38E+06 2.49E+06 2.2E+06 2.29E+06 1.34E+07 2.45E+07 2.51E+06 6.84E+06 1.16E+06 1.75E+06 6.12E+06 1.75E+06 3.16E+06 NALPHA-ACETYL-L-LYSINE 1.02E+07 5.5E+06 1.28E+07 9.9E+06 1.1E+07 2.27E+07 6.11E+06 1.03E+07 1.14E+07 8.7E+06 9.36E+06 4.55E+07 1.55E+07 3.98E+07 5.69E+07 5.65E+07 1.09E+07 2.2E+07 1.78E+07 4.43E+07 4.84E+07 6.21E+07 7.56E+06 7.19E+07 6.11E+07 6.41E+07 1E+08 5.02E+07 1.12E+08 5.84E+07 2.37E+07 9.13E+07 5.14E+06 8.15E+06 7.64E+06 3.81E+07 1.75E+07 3.58E+07 9.53E+07 5.2E+07 1.52E+07 5.04E+07 1.73E+07 2.36E+07 4.48E+07 2.81E+07 4.84E+07 N-METHYL-D-ASPARTIC ACID 1.11E+09 8.26E+08 1E+09 1.07E+09 9.02E+08 1.18E+09 8.93E+08 9.66E+08 1.02E+09 9.33E+08 1.02E+09 1.81E+09 1.24E+09 1.34E+09 2.74E+09 2.13E+09 1.12E+09 1.47E+09 1.28E+09 1.58E+09 1.84E+09 2.53E+09 9.18E+08 1.87E+09 1.89E+09 2.16E+09 2.48E+09 2.37E+09 2.9E+09 2.63E+09 1.2E+09 2.43E+09 5.14E+08 7.06E+08 6.57E+08 1.79E+09 1.17E+09 1.62E+09 2.34E+09 3.3E+09 1.24E+09 1.94E+09 1.18E+09 1.33E+09 1.8E+09 1.4E+09 1.59E+09 PHENETHYLAMINE 4.51E+06 4.34E+06 4.85E+06 4.62E+06 4.47E+06 4.94E+06 4.26E+06 4.46E+06 3.83E+06 3.74E+06 3.2E+06 5.04E+06 3.45E+06 4.37E+06 5.21E+06 5.13E+06 3.7E+06 4.94E+06 4.13E+06 4.42E+06 4.53E+06 5.49E+06 3.98E+06 4.39E+06 3.97E+06 4.57E+06 5.54E+06 4.89E+06 5.78E+06 5.16E+06 4.63E+06 4.52E+06 4.71E+06 5.37E+06 4.7E+06 3.66E+06 4.38E+06 4.79E+06 5.6E+06 5.84E+06 5.04E+06 5.53E+06 4.62E+06 4.96E+06 5.15E+06 4.36E+06 5.51E+06 Phenylalanine 5.74E+07 4.79E+07 6.66E+07 5.04E+07 4.57E+07 9.03E+07 4.75E+07 4.74E+07 4.23E+07 4.31E+07 5.03E+07 1.47E+08 6.37E+07 1.08E+08 3.14E+08 2.34E+08 4.81E+07 8.57E+07 5.64E+07 1.21E+08 1.02E+08 3.23E+08 4.39E+07 1E+08 1.23E+08 1.46E+08 2.61E+08 2.39E+08 3.15E+08 3.15E+08 6.68E+07 2.31E+08 4.33E+07 4.82E+07 4.06E+07 6.81E+07 6.39E+07 9.13E+07 2.65E+08 3.64E+08 1.32E+08 2.1E+08 7.11E+07 8.93E+07 1.59E+08 1.02E+08 1.41E+08 Phenylalanine-HCOOH 1.06E+07 8.67E+06 1.22E+07 9.16E+06 8.18E+06 1.68E+07 8.52E+06 8.54E+06 7.66E+06 7.68E+06 9E+06 2.7E+07 1.17E+07 1.98E+07 5.93E+07 4.34E+07 8.82E+06 1.55E+07 1.02E+07 2.23E+07 1.85E+07 6.01E+07 7.93E+06 1.84E+07 2.25E+07 2.7E+07 4.83E+07 4.43E+07 5.94E+07 5.87E+07 1.21E+07 4.32E+07 7.84E+06 8.93E+06 7.3E+06 1.22E+07 1.16E+07 1.67E+07 5.04E+07 6.97E+07 2.46E+07 3.86E+07 1.29E+07 1.63E+07 2.92E+07 1.87E+07 2.58E+07 PHOSPHOCHOLINE 4.37E+07 3.39E+07 6.28E+07 4.31E+07 5.17E+07 7.24E+07 3.05E+07 5.27E+07 4.29E+07 5.3E+07 5.67E+07 1.96E+08 6.92E+07 1.39E+08 2.16E+08 3.16E+08 5.08E+07 7.51E+07 6.36E+07 1.6E+08 1.16E+08 3.92E+08 3.81E+07 1.66E+08 1.43E+08 2.35E+08 5E+08 2.91E+08 4.47E+08 3.02E+08 7.25E+07 4.19E+08 9.41E+07 7.92E+07 8.65E+07 1.02E+08 7.8E+07 1.19E+08 4.61E+08 1.81E+08 8.01E+07 2.69E+08 6.22E+07 7.8E+07 2.63E+08 9.75E+07 1.95E+08 PICOLINIC ACID 6.44E+06 6.6E+06 7.31E+06 5.76E+06 6.58E+06 5.64E+06 5.59E+06 5.27E+06 5.44E+06 5.87E+06 5.97E+06 6.85E+06 7.75E+06 5.02E+06 9.67E+06 9.09E+06 8.17E+06 7.45E+06 6.02E+06 4.44E+06 1.25E+07 9.13E+06 6.49E+06 7.99E+06 6.72E+06 6.74E+06 1.07E+07 9.91E+06 6.39E+06 7.54E+06 7.14E+06 9.09E+06 5.04E+06 5.94E+06 6.61E+06 8.99E+06 7.25E+06 9.9E+06 9.5E+06 1.39E+07 3.84E+06 6.96E+06 9.22E+06 8.16E+06 5.32E+06 7.72E+06 4.97E+06 PIPECOLATE 7.15E+06 3.54E+06 6.33E+06 4.82E+06 4.38E+06 5.71E+06 5.38E+06 4.59E+06 5.63E+06 6.08E+06 6.93E+06 1.39E+07 7.66E+06 8.67E+06 5.47E+07 3.28E+07 7.53E+06 8.79E+06 7.39E+06 8.88E+06 1.83E+07 3.12E+07 7.16E+06 1.98E+07 1.37E+07 1.94E+07 3.29E+07 2.82E+07 7.05E+07 3.04E+07 1.25E+07 2.49E+07 3.08E+06 5.77E+06 5.02E+06 1.72E+07 1.14E+07 1.49E+07 3.17E+07 1.72E+08 1.31E+07 1.19E+07 5.13E+06 6.8E+06 1.25E+07 8.62E+06 7.94E+06 PYRIDOXAL 5.32E+05 4.57E+05 6.98E+05 4.87E+05 5.85E+05 2.92E+05 2.96E+05 2.19E+05 2.1E+05 5.1E+05 4.54E+05 3.59E+05 5.18E+05 4.65E+05 8.1E+05 9.58E+05 1.47E+06 3.57E+05 4.1E+05 6.04E+05 5.43E+05 1.15E+06 5.34E+05 3.19E+05 9.89E+05 3.07E+05 2.24E+05 1.25E+06 8.16E+05 6.55E+05 5.48E+05 1.47E+06 2.22E+06 1.04E+06 1.27E+06 8.15E+05 8.63E+05 4.72E+05 8.4E+05 2.3E+06 2E+06 1.64E+05 5.41E+05 4.51E+05 3.65E+05 6E+05 8.79E+05 QUINATE 3.12E+05 3.85E+05 4.33E+05 3.48E+05 4.64E+05 5.04E+05 3.69E+05 7.61E+04 3.12E+05 1.92E+05 3.85E+05 9.19E+05 3.87E+05 1.17E+06 2.36E+06 2.24E+06 3.97E+05 7.01E+05 4.98E+05 1.62E+06 4.43E+05 3.31E+06 4.72E+05 7.97E+05 1.47E+06 1.38E+06 2.82E+06 2.61E+06 2.76E+06 2.69E+06 3.87E+05 2.86E+06 7.06E+04 8.01E+04 1.72E+05 2.95E+05 3.09E+05 3.09E+05 2.6E+06 2.07E+06 5.6E+04 1.6E+06 7.33E+05 2.32E+05 1.29E+06 6.92E+05 1.83E+06 S-(5'-ADENOSYL)-L-METHIONINE 3.19E+06 2.13E+06 2.96E+06 2.86E+06 2.53E+06 3.66E+06 1.75E+06 1.86E+06 2.14E+06 2.6E+06 2.92E+06 5.59E+06 3.54E+06 3.99E+06 9.3E+06 6.73E+06 3.01E+06 3.78E+06 4.16E+06 4.58E+06 5.94E+06 8.74E+06 2.63E+06 7.01E+06 6.01E+06 7.72E+06 1.09E+07 7.39E+06 1.19E+07 4.67E+06 3.16E+06 8.76E+06 8.5E+05 1.41E+06 1.32E+06 5.93E+06 3.33E+06 4.8E+06 1.14E+07 1.32E+07 8.44E+05 2.93E+06 3.56E+06 4.13E+06 5.75E+06 4.08E+06 5.17E+06 SUCCINATE 2.17E+07 1.68E+07 2.45E+07 2.69E+07 2.33E+07 3.33E+07 1.66E+07 2.29E+07 2.25E+07 1.77E+07 1.74E+07 4.1E+07 2.28E+07 3.27E+07 5.24E+07 4.51E+07 1.57E+07 3.24E+07 2.44E+07 3.66E+07 2.46E+07 5.07E+07 1.35E+07 3.66E+07 3.67E+07 4.09E+07 4.43E+07 4.38E+07 4.44E+07 5.25E+07 1.59E+07 4.04E+07 7.21E+06 9.03E+06 8.48E+06 2.27E+07 1.29E+07 2.09E+07 4.22E+07 5.61E+07 4.6E+06 4.47E+07 3.09E+07 3.54E+07 3.78E+07 3.6E+07 3.82E+07 THREONINE/HOMOSERINE 1.11E+08 8.59E+07 1.11E+08 9.95E+07 9.77E+07 1.25E+08 9.46E+07 9.86E+07 1.08E+08 1.03E+08 1.11E+08 1.83E+08 1.32E+08 1.48E+08 2.3E+08 2.23E+08 1.41E+08 1.4E+08 1.49E+08 1.54E+08 1.94E+08 2.29E+08 1.1E+08 2.2E+08 1.86E+08 2.33E+08 2.55E+08 2.17E+08 2.91E+08 2.32E+08 1.35E+08 2.41E+08 8.07E+07 9.61E+07 8.62E+07 1.76E+08 1.36E+08 1.79E+08 2.46E+08 2.19E+08 1.48E+08 1.75E+08 1.2E+08 1.21E+08 1.81E+08 1.51E+08 1.49E+08 Tryptophan 2.12E+07 1.81E+07 2.25E+07 2.14E+07 2.33E+07 2.2E+07 1.91E+07 1.63E+07 1.65E+07 1.87E+07 2.28E+07 3.03E+07 2.98E+07 2.35E+07 5.77E+07 3.98E+07 2.5E+07 2.65E+07 3.03E+07 3.03E+07 4.57E+07 4.91E+07 2.48E+07 4.24E+07 3.48E+07 3.47E+07 3.62E+07 4.22E+07 5.27E+07 5.74E+07 3.46E+07 4.02E+07 1.64E+07 2.23E+07 1.94E+07 3.92E+07 3.55E+07 3.73E+07 3.79E+07 7.21E+07 3.92E+07 3.89E+07 2.48E+07 2.69E+07 3.38E+07 2.93E+07 3.34E+07 Tryptophan-2,3,3-D3 4E+07 4.41E+07 4.27E+07 3.94E+07 4.5E+07 3.99E+07 4.39E+07 3.87E+07 3.56E+07 4.58E+07 4.69E+07 3.9E+07 4.34E+07 4.12E+07 4.09E+07 3.91E+07 4.26E+07 4.62E+07 4.72E+07 4.47E+07 4.91E+07 3.55E+07 4.64E+07 4.55E+07 4.8E+07 4.79E+07 3.88E+07 3.88E+07 4.32E+07 4.08E+07 4.69E+07 4.09E+07 4.94E+07 4.68E+07 4.85E+07 4.67E+07 4.7E+07 4.77E+07 4.08E+07 3.39E+07 4.96E+07 4.16E+07 4.25E+07 4.36E+07 3.99E+07 4.74E+07 4.42E+07 Tryptophan-2,3,3-D3-NH3 1.31E+07 1.43E+07 1.39E+07 1.27E+07 1.44E+07 1.32E+07 1.4E+07 1.22E+07 1.11E+07 1.45E+07 1.51E+07 1.21E+07 1.43E+07 1.35E+07 1.34E+07 1.27E+07 1.42E+07 1.47E+07 1.52E+07 1.43E+07 1.56E+07 1.15E+07 1.55E+07 1.43E+07 1.54E+07 1.54E+07 1.22E+07 1.25E+07 1.41E+07 1.31E+07 1.53E+07 1.37E+07 1.57E+07 1.54E+07 1.56E+07 1.5E+07 1.57E+07 1.55E+07 1.33E+07 1.13E+07 1.59E+07 1.31E+07 1.37E+07 1.4E+07 1.28E+07 1.53E+07 1.4E+07 Tryptophan-NH3 7.26E+06 6.43E+06 7.89E+06 7.46E+06 8.2E+06 7.56E+06 6.87E+06 5.73E+06 5.98E+06 6.73E+06 7.77E+06 1.09E+07 1.03E+07 7.93E+06 2.03E+07 1.41E+07 8.24E+06 9.27E+06 1.08E+07 1.06E+07 1.6E+07 1.66E+07 8.27E+06 1.51E+07 1.2E+07 1.22E+07 1.3E+07 1.5E+07 1.77E+07 2.01E+07 1.19E+07 1.34E+07 5.7E+06 7.65E+06 6.9E+06 1.36E+07 1.18E+07 1.28E+07 1.32E+07 2.53E+07 1.41E+07 1.4E+07 8.4E+06 9.47E+06 1.2E+07 1.01E+07 1.17E+07 URACIL 4.64E+06 6.17E+06 8.82E+06 7.4E+06 8.38E+06 4.24E+06 4.69E+06 7.71E+06 6.91E+06 4.66E+06 4.67E+06 5.27E+06 5.44E+06 4.13E+06 2.72E+06 2.58E+06 3.38E+06 1.02E+07 4.92E+06 6.64E+06 1.05E+07 2.82E+06 3.45E+06 1.01E+07 5.79E+06 1.09E+07 5.76E+06 4.56E+06 6.61E+06 3.24E+06 5.06E+06 4.83E+06 2.74E+06 3.35E+06 3.14E+06 9.7E+06 3.27E+06 7.69E+06 5.21E+06 4.53E+06 2.49E+06 2.63E+06 8.26E+06 7.67E+06 4.87E+06 8.45E+06 6.66E+06 URATE 2.28E+06 1.83E+06 6.76E+06 4.15E+06 3.52E+06 3.04E+06 2.45E+06 5.58E+06 7.08E+06 6.31E+06 6.71E+06 5.01E+06 6.45E+06 4.3E+06 3.07E+06 1.8E+06 2.23E+06 1.47E+07 6.41E+06 4.52E+06 2.45E+07 2.94E+06 4.79E+06 1.63E+07 1.01E+07 1.64E+07 5.36E+06 3E+06 9.5E+06 3.45E+06 1.33E+07 6.98E+06 3.84E+06 5.99E+06 4.91E+06 2.08E+07 1.08E+07 1.72E+07 5.4E+06 9.77E+05 1.92E+06 1.91E+06 5.07E+06 5.89E+06 1.66E+06 9.66E+06 3.62E+06 URIDINE 8.83E+06 7.04E+06 8E+06 5.24E+06 7.44E+06 5.64E+06 8.37E+06 4.24E+06 5.64E+06 4.34E+06 3.97E+06 5.72E+06 5.29E+06 2.86E+06 7.06E+06 4.44E+06 4.01E+06 4.48E+06 4.69E+06 3.12E+06 4.66E+06 4.4E+06 3.02E+06 3.51E+06 3.58E+06 2.88E+06 7.46E+06 5.43E+06 3.12E+06 5.5E+06 5.15E+06 3.38E+06 1.48E+06 2.26E+06 1.89E+06 4.21E+06 4.04E+06 4.18E+06 7.59E+06 1.01E+07 1.5E+06 4.91E+06 7.23E+06 6.93E+06 4.68E+06 3.89E+06 4.12E+06 URIDINE-5-MONOPHOSPHATE 1.96E+07 1.13E+07 2.29E+07 2.47E+07 2.43E+07 3.91E+07 1.17E+07 2.12E+07 1.96E+07 2.26E+07 2.49E+07 6.45E+07 3.68E+07 4.57E+07 1.19E+08 1.18E+08 3.19E+07 3.78E+07 3.85E+07 6.47E+07 3.85E+07 1.07E+08 2.01E+07 4.56E+07 6.7E+07 4.23E+07 9.5E+07 1.06E+08 8.18E+07 1.04E+08 1.93E+07 8.7E+07 4.89E+06 7.85E+06 6.7E+06 3.38E+07 2.09E+07 3.37E+07 9.71E+07 8.86E+07 4.11E+06 8.77E+07 4.59E+07 4.93E+07 6.61E+07 4.34E+07 7.31E+07 UROCANATE 2.27E+06 1.46E+06 2.48E+06 2.71E+06 2.81E+06 3.7E+06 1.8E+06 1.37E+06 2.91E+06 2.77E+06 5.06E+06 1.59E+07 4.54E+06 5.97E+06 2.17E+07 2.47E+07 4.17E+06 5.89E+06 5.77E+06 9.88E+06 4.36E+06 1.27E+07 4.04E+06 1.53E+07 4.2E+06 3.1E+06 9.71E+06 2.1E+07 2.8E+07 1.11E+07 4.44E+06 6.64E+06 1.15E+06 1.46E+06 8.06E+05 2.57E+06 1.82E+06 2.1E+06 1.25E+07 1.58E+07 2.97E+06 9.61E+06 2.02E+06 5.48E+06 1.24E+07 3.73E+06 1.18E+07 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention Index PubChem CID mass spectrum (R)-MALATE 1.07 92824 157.0111 1-AMINOCYCLOPROPANE-1-CARBOXYLATE 0.75 535 102.0556 3'-CMP 1.71 6131 324.0589 4-AMINOBUTANOATE 0.78 119 104.0712 4-GUANIDINOBUTANOATE 1.62 500 146.0925 4-HYDROXY-L-PHENYLGLYCINE 0.81 36143 168.0656 5,6-DIHYDROURACIL 1.46 649 115.0491 5'-DEOXYADENOSINE 6.05 439182 252.1093 5-OXO-L-PROLINE 1.85 7405 130.0501 6C-SUGAR ALCOHOL 0.73 NOT Found in Database 205.0685 ADENINE 1.49 190 136.0618 Adenosine 5.70 60961 268.1034 ADENOSINE 5'-MONOPHOSPHATE 1.67 6083 348.0713 ADP 0.81 6022 428.0375 ALANINE/SARCOSINE 0.71 NOT Found in Database 90.0556 ALDO/KETO-HEXOSE 0.75 NOT Found in Database 203.0527 ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE_1 0.81 NOT Found in Database 162.0761 ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE_2 1.06 NOT Found in Database 162.0763 ASPARTATE 0.70 5960 134.0449 Caffeine-D3 7.88 13001298 198.1068 CITRATE 1.92 311 215.0167 CITRULLINE 0.76 9750 176.1033 CYS-GLY 0.82 439498 179.0483 CYTIDINE 1.65 6175 244.0931 CYTOSINE 0.99 597 112.0511 D-(+)-RAFFINOSE 0.82 439242 527.1569 GLUTARATE 4.76 743 155.0315 GUANINE 1.48 764 152.0558 Guanosine 6.24 6802 284.0996 GUANOSINE 5'-MONOPHOSPHATE 1.96 6804 364.0656 HEXOSE-6-PHOSPHATE 0.78 NOT Found in Database 261.0366 HEXOSE-DISACCHARIDE 0.88 NOT Found in Database 365.1057 HOMOCYSTEINE 0.82 778 136.0431 ISOCITRIC ACID 1.17 1198 215.0165 LEUCINE 2.49 857 132.1024 L-GLUTAMINE 0.72 5961 147.0764 L-Isoleucine 2.18 6306 132.1024 L-METHIONINE 1.41 6137 150.0588 L-PROLINE 0.81 145742 116.0712 L-TYROSINE 3.39 6057 182.0815 L-Valine or L-Norvaline 1.04 NOT Found in Database 118.0868 METHYL BETA-D-GALACTOSIDE 0.93 94214 217.0693 N(PAI)-METHYL-L-HISTIDINE 0.72 64969 170.0925 N-ACETYLPUTRESCINE 1.14 122356 131.1179 NALPHA-ACETYL-L-LYSINE 1.20 92907 189.1239 N-METHYL-D-ASPARTIC ACID 0.75 22880 148.0608 PHENETHYLAMINE 6.81 1001 122.0969 Phenylalanine 6.21 6140 166.0865 Phenylalanine-HCOOH 6.21 NOT Found in Database 120.0810 PHOSPHOCHOLINE 0.72 1014 184.0737 PICOLINIC ACID 1.37 1018 124.0399 PIPECOLATE 1.27 439227 130.0866 PYRIDOXAL 1.89 1050 168.0657 QUINATE 0.81 6508 193.0708 S-(5'-ADENOSYL)-L-METHIONINE 0.80 34755 399.1432 SUCCINATE 2.31 1110 141.0161 THREONINE/HOMOSERINE 0.72 NOT Found in Database 120.0660 Tryptophan 7.64 6305 205.0971 Tryptophan-2,3,3-D3 7.63 NOT Found in Database 208.1164 Tryptophan-2,3,3-D3-NH3 7.63 NOT Found in Database 191.0892 Tryptophan-NH3 7.64 NOT Found in Database 188.0710 URACIL 1.38 1174 113.0351 URATE 1.85 1175 169.0356 URIDINE 2.85 6029 267.0591 URIDINE-5-MONOPHOSPHATE 1.25 6030 325.0434 UROCANATE 1.97 736715 139.0503 METABOLITES_END #END