#METABOLOMICS WORKBENCH amitch_20151204_9498541_mwtab.txt DATATRACK_ID:447 efahy_20151227_074900 STUDY_ID:ST000290 ANALYSIS_ID:AN000463 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 NEGATIVE 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_plant6_26DAP N_N_plant8_26DAP N_N_plant15_26DAP N_N_plant16_26DAP N_N_plant7_30DAP N_N_plant24_22DAP N_N_plant12_30DAP N_N_plant3_30DAP H_N_plant23_18DAP H_N_plant6_18DAP H_N_plant13_22DAP H_N_plant1_14DAP H_N_plant22_14DAP H_N_plant20_18DAP N_N_plant4_14DAP H_N_plant2_14DAP H_N_plant21_22DAP H_N_plant8_30DAP H_N_plant5_26DAP H_N_plant4_26DAP H_N_plant3_30DAP H_N_plant9_26DAP H_N_plant17_26DAP H_H_plant22_18DAP H_H_plant15_22DAP H_H_plant17_18DAP H_H_plant10_18DAP H_H_plant18_14DAP N_N_plant10_14DAP H_H_plant16_14DAP H_H_plant8_14DAP H_H_plant7_14DAP H_H_plant4_26DAP H_H_plant14_26DAP H_H_plant24_22DAP H_H_plant16_26DAP N_N_plant20_14DAP H_H_plant2_22DAP H_H_plant3_30DAP H_H_plant21_30DAP H_H_plant23_30DAP N_N_plant1_18DAP N_N_plant22_22DAP N_N_plant14_22DAP N_N_plant17_18DAP N_N_plant5_18DAP N_N_plant21_22DAP Factors Temperature:Control | Days after pollination:26 Temperature:Control | Days after pollination:26 Temperature:Control | Days after pollination:26 Temperature:Control | Days after pollination:26 Temperature:Control | Days after pollination:30 Temperature:Control | Days after pollination:22 Temperature:Control | Days after pollination:30 Temperature:Control | Days after pollination:30 Temperature:Hot day | Days after pollination:18 Temperature:Hot day | Days after pollination:18 Temperature:Hot day | Days after pollination:22 Temperature:Hot day | Days after pollination:14 Temperature:Hot day | Days after pollination:14 Temperature:Hot day | Days after pollination:18 Temperature:Control | Days after pollination:14 Temperature:Hot day | Days after pollination:14 Temperature:Hot day | Days after pollination:22 Temperature:Hot day | Days after pollination:30 Temperature:Hot day | Days after pollination:26 Temperature:Hot day | Days after pollination:26 Temperature:Hot day | Days after pollination:30 Temperature:Hot day | Days after pollination:26 Temperature:Hot day | Days after pollination:26 Temperature:Both hot day and hot night | Days after pollination:18 Temperature:Both hot day and hot night | Days after pollination:22 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:Control | Days after pollination:14 Temperature:Both hot day and hot night | Days after pollination:14 Temperature:Both hot day and hot night | Days after pollination:14 Temperature:Both hot day and hot night | 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:26 Temperature:Both hot day and hot night | Days after pollination:22 Temperature:Both hot day and hot night | Days after pollination:26 Temperature:Control | Days after pollination:14 Temperature:Both hot day and hot night | Days after pollination:22 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: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:18 Temperature:Control | Days after pollination:22 2,3-DIHYDROXYBENZOATE_1 6.06E+05 7.25E+05 8.43E+05 9.69E+05 6.73E+05 6.5E+05 5.44E+05 6.33E+05 4.51E+05 2.8E+05 7.11E+05 3.39E+05 2.4E+05 5.02E+05 3.26E+05 4.3E+05 6.94E+05 9.14E+05 1.02E+06 1.12E+06 5.54E+05 1.37E+06 1.13E+06 5.58E+05 9.13E+05 3.48E+05 5.2E+05 3.91E+05 3.12E+05 2.79E+05 2.57E+05 5.51E+05 9.99E+05 1.42E+06 1.06E+06 1.16E+06 4.22E+05 1.24E+06 1.31E+06 1.57E+06 6.97E+05 4.1E+05 8.89E+05 1.07E+06 3.31E+05 2.6E+05 9.51E+05 2,3-DIHYDROXYBENZOATE_2 8.58E+04 3.31E+04 9.6E+04 1.15E+05 8.52E+04 1.11E+05 5.66E+04 1.15E+05 1.64E+05 2.18E+05 2E+05 2.36E+05 2.54E+05 2.48E+05 1.76E+05 2.34E+05 9.82E+04 1.43E+05 2.09E+05 1.04E+05 6.18E+04 1.86E+05 1.51E+05 3.08E+05 3.82E+05 4.2E+05 4.51E+05 2.89E+05 2.28E+05 3.28E+05 3.25E+05 2.46E+05 4.62E+05 3.57E+05 4.52E+05 4.08E+05 1.39E+05 6.98E+05 3.49E+05 3.6E+05 1.46E+05 2.44E+05 1.44E+05 1.22E+05 1.82E+05 1.58E+05 1.65E+05 3-(2-HYDROXYPHENYL)PROPANOATE 6.16E+04 7.89E+04 5.28E+04 1.27E+05 5.44E+04 2.48E+05 4.55E+04 5.72E+04 6.31E+05 5.35E+05 1.8E+05 1.08E+06 1.33E+06 9.95E+05 1.6E+06 9.55E+05 8.19E+04 8.35E+04 7.48E+04 6.51E+04 8.62E+04 1.08E+05 1.04E+05 4.84E+05 1.51E+05 4.14E+05 9.36E+05 1.92E+06 1.45E+06 2.18E+06 1.67E+06 2.62E+06 1.27E+05 1.45E+05 2.07E+05 2.64E+05 1.53E+06 1.79E+05 2.1E+05 1.69E+05 1.8E+05 5.23E+05 1.87E+05 1.15E+05 5.35E+05 9.02E+05 1.95E+05 3-METHYL-2-OXOVALERIC ACID 4.92E+05 5.59E+05 6.44E+05 5.21E+05 3.65E+05 8.79E+05 3.29E+05 4.41E+05 1.12E+06 1.18E+06 5.99E+05 2.28E+06 2.56E+06 1.16E+06 2.53E+06 2.44E+06 4.59E+05 4.88E+05 3.64E+05 4.19E+05 6.39E+05 6.85E+05 6.35E+05 1.24E+06 6.58E+05 1.06E+06 1.21E+06 2.48E+06 2.39E+06 2.84E+06 2.31E+06 2.64E+06 6E+05 5.84E+05 7.78E+05 5.61E+05 2.87E+06 6.53E+05 5.46E+05 4.96E+05 7.79E+05 1.63E+06 6.91E+05 7.14E+05 1.2E+06 1.52E+06 7.18E+05 5-OXO-L-PROLINE 2.14E+07 2.75E+07 2.18E+07 2.27E+07 1.89E+07 1.9E+07 1.59E+07 2.18E+07 1.97E+07 2.42E+07 3.76E+07 3.85E+07 3.01E+07 3.66E+07 2.24E+07 3.03E+07 2.38E+07 2.26E+07 2E+07 2.65E+07 2.19E+07 3.35E+07 3.19E+07 4.34E+07 3.7E+07 2.84E+07 2.35E+07 1.71E+07 2.76E+07 1.55E+07 1.58E+07 2.97E+07 2.7E+07 7.96E+07 2.54E+07 1.83E+07 6.02E+07 3.61E+07 8.48E+06 1.42E+07 8.19E+06 2.52E+07 2.98E+07 2.55E+07 2.52E+07 2.1E+07 2.7E+07 6-PHOSPHOGLUCONIC ACID 2.28E+07 2.56E+07 2.58E+07 2.51E+07 1.82E+07 4.18E+07 1.43E+07 2.64E+07 5.8E+07 7.71E+07 3.37E+07 1.33E+08 1.04E+08 6.38E+07 1.33E+08 1.23E+08 2.02E+07 1.81E+07 1.74E+07 1.88E+07 1.93E+07 2.97E+07 2.39E+07 4.43E+07 1.87E+07 7.6E+07 6.51E+07 1.08E+08 1.34E+08 1.24E+08 1.06E+08 1.22E+08 1.58E+07 1.46E+07 2.16E+07 1.47E+07 1.21E+08 2.16E+07 5.96E+06 7.32E+06 7.9E+06 9.71E+07 3.92E+07 3.81E+07 8.23E+07 8.29E+07 3.58E+07 ADENINE 1.59E+07 1.47E+07 1.92E+07 2.06E+07 1.56E+07 7.6E+06 1.85E+07 1.39E+07 1.1E+07 9.63E+06 2.11E+07 1.08E+07 1.13E+07 8.95E+06 1.08E+07 8.88E+06 1.51E+07 1.29E+07 1.69E+07 1.69E+07 8.82E+06 1.43E+07 1.5E+07 2.04E+07 1.99E+07 8.78E+06 1.74E+07 9.66E+06 9.59E+06 1.04E+07 1.1E+07 7.56E+06 1.39E+07 6.25E+06 1.62E+07 1E+07 9.69E+06 1.92E+07 1.14E+07 1.15E+07 9.38E+06 1.18E+07 1.41E+07 1.51E+07 9.79E+06 9.28E+06 1.62E+07 ADENOSINE 5'-MONOPHOSPHATE 2.72E+07 3.2E+07 2.55E+07 2.55E+07 9.88E+06 4.31E+07 1.08E+07 1.85E+07 5.06E+07 7.36E+07 3.69E+07 9.24E+07 1.01E+08 6.8E+07 9.29E+07 8.47E+07 2.34E+07 2.72E+07 3.19E+07 2.71E+07 4.28E+07 6.04E+07 4.97E+07 7.7E+07 4.96E+07 9.15E+07 6.16E+07 6.84E+07 9.73E+07 7.26E+07 8.58E+07 9.19E+07 2.34E+07 6.23E+06 5.03E+07 1.7E+07 7.08E+07 4.98E+07 1.19E+07 1.3E+07 1.05E+07 9.65E+07 6.35E+07 5.28E+07 7.14E+07 5.43E+07 4.89E+07 ADP_1 7.08E+05 1.33E+05 2.08E+03 5.64E+03 0 6.64E+05 1.2E+03 0 6.13E+06 1.05E+07 1.3E+06 1.6E+07 9.18E+06 3.24E+06 1.51E+07 1.45E+07 1.14E+06 0 6.87E+03 0 0 0 5.58E+05 6.49E+06 1.26E+06 9.84E+06 2.07E+07 9.78E+06 1.79E+07 1.36E+07 1.18E+07 2.12E+07 3E+05 1.52E+05 5.68E+05 3.35E+05 3.02E+07 1.42E+05 2.16E+05 1.53E+05 2.1E+05 1.15E+07 2.67E+05 1.26E+06 1.14E+07 5.78E+06 6.43E+05 ADP_2 7.69E+04 9.58E+03 0 2.44E+03 0 1.91E+05 0 0 1E+07 1.7E+07 2.96E+05 2.68E+07 4.32E+06 1.68E+06 2.38E+07 2.39E+07 2.85E+05 0 0 0 0 0 6.11E+04 1.05E+07 6.23E+05 1.54E+07 5.98E+06 4.8E+06 2.93E+07 2.15E+07 1.9E+07 3.04E+07 6.27E+04 2.11E+04 5.2E+04 8.45E+04 8.65E+06 2.5E+04 1.45E+04 7.08E+04 2.55E+04 2.11E+07 1.09E+05 2.58E+05 1.79E+07 1.15E+07 1.93E+05 ALPHA-KETOGLUTARIC ACID 1.64E+06 1.8E+06 2.14E+06 1.76E+06 2.64E+05 3.07E+06 1.47E+05 2.23E+06 7.8E+06 9.31E+06 2.1E+06 1.85E+07 1.66E+07 1.01E+07 1.76E+07 1.95E+07 1.93E+06 6.97E+05 1.31E+06 1.64E+06 3.56E+06 4.14E+06 3.72E+06 7.74E+06 5.77E+06 5.11E+06 9.74E+06 1.79E+07 1.85E+07 2.01E+07 1.72E+07 2.02E+07 1.27E+06 2.35E+06 5.35E+06 2.62E+06 2.58E+07 2.67E+06 1.77E+06 1.22E+06 1.74E+06 1.26E+07 2.9E+06 4.27E+06 9.67E+06 1.11E+07 4.8E+06 ASPARTATE 2.71E+08 2.95E+08 2.67E+08 2.87E+08 2.91E+08 2.84E+08 2.48E+08 3.45E+08 3.4E+08 4.03E+08 3.71E+08 6.54E+08 4.12E+08 4.06E+08 6.54E+08 5.6E+08 2.86E+08 2.3E+08 2.61E+08 2.9E+08 2.61E+08 3.93E+08 3.23E+08 4.22E+08 3.96E+08 5.34E+08 5.34E+08 6E+08 6.14E+08 6.43E+08 6.21E+08 7.3E+08 3.18E+08 4.68E+08 3.66E+08 2.93E+08 7.87E+08 4.35E+08 1.44E+08 1.97E+08 1.19E+08 4.5E+08 3.05E+08 3.43E+08 3.78E+08 3.53E+08 3.63E+08 C12H22O11-DISACCHARIDE-(6C/6C; GLC-GLC/GLC-FRC/GAL-GLC) 2.47E+08 2.65E+08 2.6E+08 2.62E+08 2.46E+08 2.62E+08 2.59E+08 2.71E+08 2.53E+08 2.29E+08 2.74E+08 2.53E+08 2.56E+08 2.81E+08 2.35E+08 2.27E+08 2.5E+08 2.39E+08 2.44E+08 2.5E+08 2.9E+08 2.91E+08 2.69E+08 2.63E+08 2.44E+08 2.51E+08 2.8E+08 2.75E+08 2.39E+08 2.54E+08 2.61E+08 2.53E+08 2.21E+08 2.32E+08 2.63E+08 2.59E+08 2.93E+08 2.69E+08 2.52E+08 2.18E+08 2.04E+08 2.22E+08 2.57E+08 2.62E+08 2.2E+08 2.13E+08 2.77E+08 C5-SUGAR ALCOHOL 8.01E+05 1.04E+06 1.02E+06 1.03E+06 8.36E+05 1.07E+06 8.23E+05 8.84E+05 1.26E+06 1.35E+06 9E+05 1.07E+06 2.09E+06 1.33E+06 2.48E+06 1.3E+06 1.06E+06 7.33E+05 8E+05 9.37E+05 1.11E+06 1.08E+06 9.13E+05 1.4E+06 1.54E+06 1.56E+06 1.35E+06 1.98E+06 1.03E+06 2.11E+06 7.52E+05 2.45E+06 1.01E+06 1.22E+06 1.27E+06 1.01E+06 2.1E+06 1.48E+06 8.33E+05 8.66E+05 7.77E+05 1.39E+06 1.35E+06 1.3E+06 1.42E+06 1.34E+06 1.22E+06 C6H12O6-HEXOSE/KETOSE/INOSITOL 1.21E+08 1.51E+08 1.45E+08 1.27E+08 1.09E+08 1.65E+08 1.23E+08 1.34E+08 1.9E+08 2.09E+08 1.6E+08 4.34E+08 3.99E+08 2.32E+08 4.7E+08 4.37E+08 1.19E+08 1.3E+08 1.15E+08 1.3E+08 1.64E+08 1.9E+08 1.78E+08 2.14E+08 1.65E+08 2.08E+08 2.94E+08 4.58E+08 4.79E+08 4.04E+08 4.34E+08 5.97E+08 1.49E+08 3.72E+08 1.67E+08 1.41E+08 5.7E+08 1.8E+08 1.28E+08 1.16E+08 1.3E+08 2.75E+08 1.43E+08 1.42E+08 2.18E+08 2.53E+08 1.86E+08 CITRATE 1.08E+08 1.42E+08 1.11E+08 1.25E+08 4.32E+07 2.91E+08 4.62E+07 8.21E+07 5.73E+08 1.1E+09 3.07E+08 2.77E+09 2.24E+09 1.22E+09 2.66E+09 2.26E+09 9.39E+07 5.7E+07 6.38E+07 7.2E+07 1.22E+08 2.18E+08 1.15E+08 5.49E+08 1.8E+08 9.12E+08 1.37E+09 2.42E+09 2.82E+09 2.26E+09 2.28E+09 2.6E+09 9.73E+07 4.72E+08 1.71E+08 1.33E+08 2.94E+09 1.83E+08 1.61E+08 9.5E+07 3.16E+08 2.07E+09 1.82E+08 1.84E+08 1.17E+09 1.67E+09 3.18E+08 CMP 6.97E+05 1.03E+06 1.13E+06 7.84E+05 7.13E+05 1.36E+06 6.95E+05 4.61E+05 8.65E+05 1.64E+06 1.51E+06 3.32E+06 3.28E+06 1.8E+06 2.93E+06 2.87E+06 9.51E+05 1.02E+06 1.13E+06 9.42E+05 1.39E+06 1.33E+06 1.47E+06 2.08E+06 1.74E+06 2.08E+06 1.69E+06 2.74E+06 3.37E+06 2.61E+06 2.69E+06 2.69E+06 1.01E+06 2.03E+05 1.86E+06 1.03E+06 3.02E+06 1.9E+06 3.47E+05 4.49E+05 2.81E+05 2.89E+06 1.83E+06 1.64E+06 1.48E+06 1.99E+06 1.48E+06 CYS-GLY 1.25E+04 3.39E+04 2.43E+04 2.97E+04 7.42E+04 8.07E+04 1.44E+04 5.23E+04 1.55E+04 2.12E+04 8.57E+04 6.58E+04 2.39E+04 2.25E+04 5.92E+04 1.19E+04 2.52E+04 1.2E+05 7.24E+04 3.63E+04 4.17E+04 5.11E+04 1.15E+05 4.28E+04 5E+04 6.06E+04 3.07E+04 6.17E+04 9.11E+03 2.83E+04 6.15E+04 4.63E+04 5.77E+04 7.08E+05 8.96E+04 3.51E+04 8.32E+04 8.7E+04 2.25E+05 2.87E+05 1.47E+05 1.89E+04 0 2.72E+03 5.12E+04 2.22E+04 3.57E+04 CYTIDINE 5'-DIPHOSPHATE 2.85E+03 0 0 0 0 6.25E+03 0 0 7.99E+04 4.59E+05 9.39E+03 1.55E+06 3.64E+05 1.87E+04 1.52E+06 7.15E+05 3.02E+03 0 0 0 0 0 1.54E+03 2.28E+05 2.98E+03 5E+05 3.92E+05 4.8E+05 1.72E+06 8.58E+05 1.05E+06 2.18E+06 0 0 0 0 1.79E+06 0 0 0 0 1.43E+06 0 9.48E+03 9.01E+05 6.97E+05 9.16E+03 D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTURONIC ACID 6.94E+06 9.55E+06 1.11E+07 1.11E+07 1.55E+07 1.04E+07 1.37E+07 1.53E+07 8.91E+06 9.36E+06 1.04E+07 1.86E+07 1.88E+07 1.25E+07 2.21E+07 1.94E+07 6.77E+06 1.16E+07 1.33E+07 1.51E+07 1.22E+07 1.24E+07 1.24E+07 1.08E+07 1.3E+07 1.1E+07 1.36E+07 2.12E+07 2.04E+07 2.02E+07 1.8E+07 2.08E+07 1.71E+07 6.13E+07 1.31E+07 1.52E+07 2.11E+07 1.38E+07 1.48E+07 1.98E+07 1.95E+07 1.55E+07 9.9E+06 1.01E+07 1.03E+07 1.28E+07 1.18E+07 DISACCHARIDE (6C/6C) 2.02E+07 2.14E+07 2.07E+07 1.84E+07 1.78E+07 1.88E+07 1.89E+07 1.87E+07 2.29E+07 2.09E+07 1.81E+07 1.89E+07 2.08E+07 2.1E+07 1.56E+07 2.03E+07 1.85E+07 1.78E+07 1.84E+07 1.72E+07 1.93E+07 2.04E+07 2.35E+07 2.26E+07 2.3E+07 2.23E+07 2.37E+07 2.02E+07 1.92E+07 1.89E+07 1.72E+07 1.82E+07 1.95E+07 1.96E+07 2.45E+07 1.89E+07 2.09E+07 1.76E+07 1.95E+07 1.65E+07 2.05E+07 1.76E+07 2.02E+07 2.18E+07 2.13E+07 1.91E+07 1.66E+07 D-PANTOTHENIC ACID 2.81E+05 1.44E+05 3.29E+05 3.45E+05 3.81E+05 2.04E+05 3.5E+05 3.95E+05 2.13E+05 1.15E+05 3.18E+05 1.23E+05 1.42E+05 2.09E+05 1.9E+05 1.63E+05 2.1E+05 4.74E+05 3.52E+05 3.52E+05 5.05E+05 3.9E+05 4.46E+05 3.13E+05 4.49E+05 2.87E+05 3.27E+05 1.71E+05 1.81E+05 2.08E+05 1.49E+05 1.7E+05 4.65E+05 6.18E+05 4.77E+05 4.88E+05 1.46E+05 5.1E+05 4.6E+05 5.14E+05 4.87E+05 1.42E+05 2.75E+05 2.39E+05 1.86E+05 8.33E+04 2.84E+05 D-RIBOSE 5-PHOSPHATE 6.87E+06 7.18E+06 8.1E+06 7.29E+06 5.53E+06 1.05E+07 5.57E+06 6.5E+06 9.58E+06 1.21E+07 9.65E+06 1.98E+07 2.16E+07 1.4E+07 3.22E+07 2.03E+07 6.37E+06 5.16E+06 6.35E+06 6.32E+06 9.02E+06 1.05E+07 1.01E+07 1.01E+07 6.57E+06 1.11E+07 1.22E+07 2.74E+07 2.67E+07 2.37E+07 2.1E+07 2.03E+07 5.93E+06 1.87E+06 9.13E+06 5.57E+06 2.93E+07 8.65E+06 1.79E+06 2.33E+06 1.47E+06 2.05E+07 1E+07 1.15E+07 1.56E+07 1.97E+07 1.21E+07 D-SACCHARIC ACID 3.54E+06 7.74E+06 9.3E+06 1.15E+07 1.16E+07 6.02E+06 1.2E+07 1.12E+07 6.45E+06 7.4E+06 1.21E+07 9.68E+06 1.07E+07 6.36E+06 1.25E+07 1.26E+07 6.56E+06 8.72E+06 1.43E+07 1.48E+07 1.35E+07 1.26E+07 1.68E+07 1.06E+07 1.79E+07 8.7E+06 1.53E+07 1.27E+07 1.31E+07 1.28E+07 1.14E+07 1.6E+07 2.46E+07 6.77E+07 2.37E+07 1.43E+07 1.33E+07 2.22E+07 2.02E+07 1.78E+07 2.51E+07 1.12E+07 8.84E+06 9.09E+06 9.81E+06 6.9E+06 1.08E+07 GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE 3.27E+07 4.76E+07 4.45E+07 4.9E+07 4.66E+07 4.96E+07 4.75E+07 5.02E+07 7.79E+07 8.41E+07 7.52E+07 1.25E+08 1.35E+08 9.09E+07 1.37E+08 1.38E+08 4.9E+07 3.81E+07 5.5E+07 5.72E+07 6.16E+07 7.28E+07 7.69E+07 1.15E+08 1.04E+08 1E+08 1.47E+08 1.46E+08 1.43E+08 1.61E+08 1.38E+08 1.49E+08 8.87E+07 1.88E+08 1.12E+08 6.54E+07 1.33E+08 1.12E+08 5.36E+07 5.5E+07 5.67E+07 9.14E+07 5.77E+07 5.33E+07 8.39E+07 8.08E+07 6.84E+07 Glucose 6-phosphate/Fructose 6-phosphate 3.77E+07 4.04E+07 4.11E+07 3.61E+07 3.55E+07 5.44E+07 3.62E+07 3.35E+07 6.26E+07 7.89E+07 5.33E+07 1.22E+08 1.38E+08 7.56E+07 1.51E+08 1.41E+08 3.53E+07 3.53E+07 3.79E+07 3.55E+07 3.71E+07 4.54E+07 4.81E+07 6.91E+07 4.65E+07 6.95E+07 9.86E+07 1.47E+08 1.53E+08 1.36E+08 1.26E+08 1.35E+08 3.75E+07 3.89E+07 5.12E+07 3.52E+07 1.19E+08 4.51E+07 3.05E+07 3.03E+07 2.28E+07 1.24E+08 5.51E+07 5.27E+07 9E+07 1.06E+08 6.36E+07 GLUCOSE/FRUCTOSE [M+Cl]- 1.45E+07 1.73E+07 1.45E+07 1.54E+07 1.39E+07 2.13E+07 1.54E+07 1.59E+07 2.27E+07 2.82E+07 1.72E+07 7.47E+07 6.58E+07 3.7E+07 6.01E+07 7.15E+07 1.26E+07 1.89E+07 1.32E+07 1.53E+07 2.2E+07 1.97E+07 1.82E+07 2.91E+07 1.47E+07 1.84E+07 2.59E+07 6.64E+07 7.52E+07 5.89E+07 5.2E+07 7.64E+07 1.83E+07 7.06E+07 1.92E+07 2.09E+07 8.53E+07 1.69E+07 1.74E+07 1.6E+07 2.62E+07 4.89E+07 1.6E+07 1.42E+07 3.64E+07 4E+07 1.71E+07 GLUTARATE 5.31E+06 5.25E+06 5.5E+06 6.14E+06 6.81E+06 4.32E+06 5.47E+06 8.25E+06 5.16E+06 4.49E+06 7.37E+06 7.19E+06 6.46E+06 5.44E+06 7.57E+06 6.35E+06 7.65E+06 1.58E+07 9.04E+06 1.1E+07 1.32E+07 1.24E+07 9.53E+06 1.3E+07 1.82E+07 7.63E+06 6.57E+06 8.47E+06 6.89E+06 8.3E+06 7.15E+06 8.77E+06 2.35E+07 8.09E+05 1.85E+07 2.35E+07 8.21E+06 1.9E+07 1.51E+07 1.81E+07 4.69E+06 5.18E+06 5.78E+06 5.33E+06 3.68E+06 3.82E+06 6.23E+06 GLUTATHIONE 5.29E+07 5.2E+07 5.99E+07 7.15E+07 3.75E+07 7.87E+07 3.84E+07 5.26E+07 9.04E+07 1.19E+08 8.45E+07 1.27E+08 1.71E+08 1.11E+08 1.58E+08 1.5E+08 5.21E+07 3.7E+07 3.66E+07 3.74E+07 6.2E+07 6.38E+07 6.19E+07 9.13E+07 7.31E+07 1.08E+08 1.2E+08 1.68E+08 1.64E+08 1.79E+08 1.58E+08 9.53E+07 3.63E+07 2.03E+07 5.26E+07 4E+07 1.45E+08 5.47E+07 2.93E+07 2.62E+07 3.68E+07 1.55E+08 8.56E+07 7.69E+07 1.34E+08 1.37E+08 9.28E+07 Glyceraldehyde 3.77E+07 4.56E+07 4.32E+07 4.08E+07 3.43E+07 5.21E+07 3.54E+07 4.09E+07 6.17E+07 7E+07 6.09E+07 1.28E+08 1.4E+08 1E+08 1.28E+08 1.36E+08 4.09E+07 4.19E+07 3.91E+07 5.27E+07 5.48E+07 6.91E+07 6.14E+07 8.66E+07 4.97E+07 6.59E+07 8.64E+07 1.31E+08 1.35E+08 1.18E+08 1.14E+08 1.76E+08 5.08E+07 9.76E+07 5.15E+07 3.96E+07 1.51E+08 5.75E+07 3.41E+07 3.48E+07 3.64E+07 8.29E+07 5.11E+07 4.18E+07 7.2E+07 8.31E+07 5.65E+07 GLYCERIC ACID 6.05E+06 7.13E+06 8.4E+06 7.96E+06 6.71E+06 7.46E+06 7.51E+06 6.49E+06 5.02E+06 6.64E+06 7.29E+06 1.06E+07 8.81E+06 6.49E+06 1.56E+07 1.19E+07 4.54E+06 6.68E+06 6.19E+06 6.72E+06 6.7E+06 6.39E+06 5.62E+06 4.76E+06 5.26E+06 5.89E+06 5.53E+06 1.44E+07 1.4E+07 1.16E+07 1.08E+07 1.37E+07 6.13E+06 1E+07 5.22E+06 5.24E+06 1.37E+07 6E+06 7.37E+06 6.64E+06 8.55E+06 1.06E+07 5.71E+06 5.45E+06 7.64E+06 8.83E+06 1E+07 GLYCEROL 2-PHOSPHATE/SN-GLYCEROL 3-PHOSPHATE 9.56E+06 1.12E+07 1.05E+07 9.59E+06 7.73E+06 1.34E+07 7.64E+06 9.43E+06 1.7E+07 2.17E+07 1.31E+07 3.51E+07 3.72E+07 2.25E+07 4.04E+07 3.65E+07 9.4E+06 8.12E+06 9.11E+06 9.11E+06 1.06E+07 1.35E+07 1.33E+07 1.77E+07 1.1E+07 1.79E+07 2.06E+07 3.59E+07 4.26E+07 3.63E+07 3.78E+07 4.32E+07 8.29E+06 8.19E+06 1.18E+07 7.12E+06 3.78E+07 1.07E+07 5.33E+06 5.67E+06 4.52E+06 3.27E+07 1.52E+07 1.52E+07 2.42E+07 2.87E+07 1.43E+07 GLYCOLATE 1.23E+07 1.27E+07 1.2E+07 1.07E+07 1.12E+07 1.08E+07 1.14E+07 1.04E+07 1.1E+07 1.1E+07 1.13E+07 9.98E+06 1E+07 9.8E+06 1.14E+07 1.25E+07 1.16E+07 1.1E+07 1.14E+07 1.22E+07 1.13E+07 1.09E+07 1.33E+07 1.05E+07 1.34E+07 1.14E+07 1.09E+07 9.77E+06 1.12E+07 9.91E+06 1.03E+07 1.26E+07 1.27E+07 1.3E+07 1.24E+07 1.16E+07 1.06E+07 1.31E+07 1.14E+07 1.25E+07 1.27E+07 1.04E+07 1.06E+07 1.15E+07 1.16E+07 1.07E+07 1.14E+07 GUANINE 4.24E+06 3.56E+06 4.59E+06 5.18E+06 4.02E+06 7.89E+05 5.27E+06 3.47E+06 3.95E+05 1.26E+05 3.94E+06 3.4E+05 1.53E+05 3.19E+05 1.19E+05 1.81E+05 2.89E+06 2.65E+06 3.98E+06 4.13E+06 1.83E+06 3.88E+06 3.95E+06 2.21E+06 5.19E+06 1.14E+06 2.23E+06 6.35E+05 4.19E+05 5.65E+05 3.22E+05 6.05E+05 3.75E+06 5.66E+06 3.96E+06 2.34E+06 5.43E+05 4.54E+06 1.52E+06 1.41E+06 1.39E+06 2.26E+05 1.75E+06 2.18E+06 9.11E+04 1.38E+05 2.54E+06 Guanosine 4.01E+06 4.83E+06 6.85E+06 6.04E+06 5.65E+06 5.67E+06 5.07E+06 5.88E+06 4.07E+06 5.67E+06 6.7E+06 1.54E+07 1.21E+07 7.28E+06 1.12E+07 1.15E+07 4.53E+06 3.79E+06 3.84E+06 4.27E+06 4.73E+06 5.11E+06 4.52E+06 4.41E+06 5.59E+06 6.19E+06 5.06E+06 1.33E+07 1.32E+07 1.27E+07 9.39E+06 8.33E+06 4.35E+06 2.03E+06 4.51E+06 5.06E+06 1.94E+07 5.9E+06 2.21E+06 2.82E+06 2.39E+06 8.99E+06 6.08E+06 6.45E+06 6.75E+06 8.07E+06 6.11E+06 GUANOSINE 5'-MONOPHOSPHATE 3.65E+06 3.98E+06 4.01E+06 3.81E+06 1.9E+06 5.06E+06 1.97E+06 2.74E+06 4.66E+06 7.7E+06 4.58E+06 9.54E+06 9.69E+06 6.88E+06 1.01E+07 8.95E+06 2.85E+06 3.05E+06 3.98E+06 3.57E+06 4.31E+06 6.23E+06 5.66E+06 7.14E+06 5.83E+06 9.59E+06 5.73E+06 9.36E+06 1.15E+07 8.74E+06 8.85E+06 9.98E+06 3.2E+06 6.51E+05 6.03E+06 2.4E+06 9.31E+06 5.54E+06 9.8E+05 1.3E+06 6.51E+05 8.45E+06 6.6E+06 6.36E+06 7.38E+06 6.64E+06 6E+06 HEXOSE ALCOHOL 2.05E+08 2.8E+08 2.16E+08 1.82E+08 1.69E+08 2.82E+08 1.85E+08 2.3E+08 2.75E+08 2.99E+08 2.97E+08 4.5E+08 4.42E+08 3.8E+08 4.6E+08 4.1E+08 1.92E+08 1.86E+08 1.81E+08 2.05E+08 2.16E+08 2.55E+08 2.99E+08 3.35E+08 2.54E+08 2.94E+08 4.34E+08 4.23E+08 5.54E+08 3.47E+08 4.18E+08 5.25E+08 1.75E+08 1.49E+08 2.07E+08 1.47E+08 6.97E+08 2.33E+08 8.97E+07 1.01E+08 7.76E+07 3.54E+08 2.69E+08 2.5E+08 2.86E+08 3.38E+08 3.26E+08 HOMOVANILLATE 5.41E+05 6.05E+05 5.86E+05 7.14E+05 5.75E+05 8.96E+05 5.35E+05 5.39E+05 1.49E+06 1.05E+06 1.15E+06 1E+06 1.33E+06 1.9E+06 1.05E+06 9.89E+05 7.17E+05 9.49E+05 7.96E+05 7.46E+05 8.85E+05 9.41E+05 1.12E+06 2.46E+06 2.08E+06 1.17E+06 2.57E+06 1.64E+06 1.21E+06 1.72E+06 1.64E+06 2.24E+06 1.83E+06 1.29E+06 2.06E+06 1.83E+06 1.3E+06 2.36E+06 1.75E+06 1.71E+06 1.54E+06 5.87E+05 9.7E+05 7.84E+05 8.51E+05 1.07E+06 1.21E+06 ISOCITRIC ACID 3.85E+05 9.77E+05 2.5E+06 2.97E+06 2.09E+06 1.41E+06 2.11E+06 2.37E+06 1.07E+07 1.46E+07 1.05E+06 2.79E+07 2.3E+09 2.45E+07 3.32E+07 2.32E+09 2.13E+06 2.79E+06 2.97E+06 2.93E+06 3.29E+06 1.89E+06 3.86E+06 1.03E+07 1.67E+06 2.24E+07 4.49E+07 2.48E+09 3.08E+07 6.87E+07 5.92E+07 2.68E+09 3.77E+06 8.84E+06 3.6E+06 2.99E+06 3.85E+07 4.52E+06 3.58E+06 4.73E+06 3.8E+06 2.12E+09 4.33E+06 2.15E+06 2.78E+07 1.7E+09 2.46E+06 L-2-PHOSPHOGLYCERIC ACID 1.1E+07 9.96E+06 4.51E+06 3.73E+06 6.22E+05 2.29E+07 5.36E+05 2.76E+05 6.08E+07 1E+08 2.76E+07 1.57E+08 1.49E+08 4.69E+07 2.19E+08 1.95E+08 1.42E+07 8.5E+05 2.25E+06 1.22E+06 4.99E+04 6.45E+06 7.39E+06 6.39E+07 1.83E+07 7.32E+07 1.3E+08 1.84E+08 1.96E+08 2.13E+08 1.81E+08 2.45E+08 1.13E+07 1.5E+07 1.79E+07 9.41E+06 1.23E+08 7.08E+06 1.31E+07 1.32E+07 1.27E+07 1.57E+08 9.17E+06 1.48E+07 1.17E+08 1.29E+08 2.58E+07 L-GLUTAMIC ACID 3.2E+08 3.82E+08 2.66E+08 2.83E+08 2.71E+08 3.93E+08 2.47E+08 3.51E+08 4.34E+08 4.69E+08 4.54E+08 1.12E+09 7.73E+08 6.35E+08 8.81E+08 8.54E+08 3.1E+08 2.78E+08 2.7E+08 3.04E+08 3.33E+08 4.13E+08 3.87E+08 5.78E+08 4.97E+08 5.24E+08 7.05E+08 8.65E+08 1.05E+09 8.22E+08 8.77E+08 1.08E+09 3.07E+08 4E+08 4.24E+08 2.98E+08 1.58E+09 4.93E+08 1.43E+08 1.63E+08 1.07E+08 6.58E+08 4.13E+08 3.5E+08 4.65E+08 6.14E+08 4.11E+08 L-GLUTAMINE 8.33E+07 1.14E+08 7.54E+07 5.83E+07 8.07E+07 6.36E+07 6.84E+07 8.12E+07 4.05E+07 5.46E+07 7.28E+07 1.07E+08 4.33E+07 5.43E+07 5.63E+07 5.89E+07 7.19E+07 5.74E+07 4.74E+07 5.39E+07 5.94E+07 8.85E+07 7.2E+07 4.3E+07 6.39E+07 7.74E+07 4.43E+07 3.63E+07 7.45E+07 3.04E+07 3.26E+07 4.16E+07 4.8E+07 4.5E+07 3.42E+07 5.1E+07 1.54E+08 4.05E+07 5.79E+06 7.79E+06 3.34E+06 7E+07 6.57E+07 8.96E+07 4.91E+07 3.93E+07 6.46E+07 L-METHIONINE 1.41E+07 1.31E+07 1.36E+07 1.22E+07 1.3E+07 1.05E+07 1.2E+07 1.78E+07 8.51E+06 8.58E+06 1.56E+07 1.56E+07 1.33E+07 1.14E+07 1.55E+07 1.14E+07 1.32E+07 1.9E+07 1.06E+07 1.11E+07 2.32E+07 2.1E+07 1.67E+07 2.17E+07 2.56E+07 1.36E+07 1.89E+07 2.08E+07 1.9E+07 1.92E+07 1.54E+07 1.9E+07 1.9E+07 6.14E+06 2E+07 1.92E+07 2.08E+07 2.22E+07 6.81E+06 8.05E+06 4.83E+06 1.31E+07 1.13E+07 1.14E+07 8.03E+06 1.05E+07 1.3E+07 L-TYROSINE 9.04E+06 1.03E+07 9.47E+06 1.15E+07 1.01E+07 1.32E+07 9.04E+06 1.02E+07 1.6E+07 1.89E+07 1.31E+07 3.46E+07 2.87E+07 1.93E+07 3.54E+07 2.57E+07 8.54E+06 8.41E+06 8.59E+06 8.94E+06 1.09E+07 1.33E+07 1.12E+07 1.89E+07 1.13E+07 1.75E+07 2.18E+07 3.27E+07 3.62E+07 3.42E+07 2.85E+07 3.05E+07 9.08E+06 1.21E+07 1.29E+07 1.06E+07 3.95E+07 1.48E+07 5.82E+06 6.56E+06 4.87E+06 2.51E+07 1.46E+07 1.3E+07 1.89E+07 1.81E+07 1.47E+07 MALATE 1.09E+09 1.25E+09 1.26E+09 1.29E+09 9.87E+08 1.84E+09 8.56E+08 1.33E+09 2.19E+09 2.62E+09 1.59E+09 4.46E+09 3.51E+09 2.48E+09 4.54E+09 4.07E+09 1.08E+09 8.25E+08 9.75E+08 1.04E+09 1.08E+09 1.48E+09 1.25E+09 1.83E+09 1.08E+09 2.55E+09 2.35E+09 3.75E+09 4.23E+09 4.11E+09 3.7E+09 4.32E+09 9.4E+08 8.3E+08 1.17E+09 8.85E+08 4.47E+09 1.23E+09 5.03E+08 5.67E+08 5.42E+08 3.17E+09 1.7E+09 1.68E+09 2.76E+09 2.81E+09 1.73E+09 MALEIC ACID 2.4E+07 2.56E+07 2.88E+07 3.86E+07 2.33E+07 3.16E+07 2.31E+07 4.37E+07 2.24E+07 1.76E+07 3.13E+07 4.12E+07 3.91E+07 3.53E+07 4.13E+07 4.42E+07 2.01E+07 1.75E+07 2.07E+07 2.27E+07 3.75E+07 3.35E+07 3.84E+07 2.28E+07 2.17E+07 2.63E+07 2.12E+07 3.99E+07 3.15E+07 4.29E+07 3.88E+07 3.16E+07 1.84E+07 1.28E+07 2.58E+07 1.94E+07 6.67E+07 3.38E+07 5.85E+06 6.4E+06 4.37E+06 2.58E+07 5.85E+07 5.87E+07 2.11E+07 2.49E+07 3.41E+07 MALONATE 4.59E+05 5.27E+05 5.43E+05 5.7E+05 5.43E+05 6.14E+05 4.75E+05 5.12E+05 7.66E+05 6.17E+05 8.04E+05 1.26E+06 8.76E+05 1.09E+06 1.35E+06 1.17E+06 5.43E+05 6.27E+05 2.85E+05 2.55E+05 6.02E+05 5.53E+05 3.06E+05 1.12E+06 7.16E+05 7.02E+05 1.82E+06 1.16E+06 1.47E+06 1.3E+06 1.05E+06 1.19E+06 1.04E+06 6.24E+06 1.26E+06 6.16E+05 1.12E+06 1.26E+06 9.95E+05 1.95E+06 1.92E+06 1.57E+06 5.9E+05 3.76E+05 8.46E+05 1.39E+06 7.27E+05 METHYL BETA-D-GALACTOSIDE 9.23E+05 1.23E+06 1.59E+06 1.13E+06 1.44E+06 6.36E+05 1.34E+06 1.52E+06 7.12E+05 5.73E+05 1.04E+06 7.82E+04 3.34E+05 2.08E+05 2.82E+05 1.34E+05 1.07E+06 2.35E+06 1.32E+06 1.41E+06 2.06E+06 1.57E+06 1.49E+06 1.06E+06 1.59E+06 5.06E+05 7.63E+05 2.12E+05 1.21E+05 1.26E+05 3.63E+05 5.16E+04 1.84E+06 1.54E+06 1.35E+06 1.91E+06 1.98E+05 1.3E+06 2.37E+06 2.66E+06 2.52E+06 3.54E+05 9.86E+05 1.02E+06 5.92E+05 1.08E+05 7.82E+05 N-ACETYL-L-ASPARTIC ACID 8.75E+03 6.82E+03 7.47E+03 2.49E+04 5.99E+03 2.73E+04 4.59E+03 6.49E+03 4.07E+04 9.94E+03 3.21E+04 4.01E+04 4.15E+04 3.48E+04 8.2E+03 3.52E+05 5.6E+03 4.31E+03 4.79E+03 1.05E+04 1.37E+04 2.78E+04 1.16E+04 5.33E+04 1.39E+04 1.22E+04 1.19E+05 8.96E+03 1.46E+04 2.17E+04 5.51E+04 3.6E+04 1.14E+04 5.92E+05 1.57E+04 1.64E+04 1.04E+04 1.6E+04 1.4E+04 1.78E+04 7.56E+03 3.67E+04 2.07E+04 3.68E+04 2.75E+04 1.5E+04 5.84E+04 NALPHA-ACETYL-L-LYSINE_1 6.39E+05 5.82E+05 6.26E+05 7.22E+05 4.01E+05 1.1E+06 3.28E+05 4.5E+05 2.02E+06 1.72E+06 1.02E+06 1.49E+06 1.65E+06 1.93E+06 1.58E+06 1.38E+06 7.28E+05 4.6E+05 5.32E+05 5.28E+05 3.61E+05 8.54E+05 8.17E+05 4.34E+06 1.96E+06 2.21E+06 3.35E+06 3.58E+06 1.63E+06 3.76E+06 3.28E+06 3.97E+06 1.36E+06 1.14E+06 2.16E+06 1.03E+06 1.38E+06 4.88E+06 5.33E+05 5.5E+05 3.61E+05 1.68E+06 1.18E+06 8.73E+05 1.72E+06 1.68E+06 1.13E+06 NALPHA-ACETYL-L-LYSINE_2 4.82E+05 4.02E+05 4.24E+05 3.59E+05 3.38E+05 5.61E+05 3.24E+05 3.01E+05 9.04E+05 6.58E+05 5.7E+05 1.38E+05 1.37E+05 7.8E+05 2.26E+05 1.36E+05 2.95E+05 3.8E+05 4.83E+05 3.94E+05 3.28E+05 5.03E+05 4.94E+05 2.15E+06 1.34E+06 5.96E+05 8.9E+05 7.16E+05 1.25E+05 7.6E+05 6.62E+05 6.43E+05 1.19E+06 1.04E+06 1.28E+06 8.26E+05 3.38E+04 1.2E+06 5.6E+05 6.05E+05 4.12E+05 3.65E+05 6.91E+05 4.35E+05 7.31E+05 5.5E+05 3.35E+05 N-METHYL-L-GLUTAMATE 5.43E+06 5.74E+06 5.24E+06 6.37E+06 9.12E+06 2.66E+06 5.27E+06 7.97E+06 2.02E+06 1.52E+06 5.44E+06 9.52E+04 1.33E+05 1.34E+06 9.75E+04 5.39E+04 7.81E+06 1.5E+07 1.03E+07 1.12E+07 9.19E+06 7.7E+06 8.92E+06 9.56E+06 2.06E+07 2.37E+06 1.61E+06 4.54E+04 5.93E+04 1.56E+05 9.48E+04 7.56E+04 2.18E+07 3.43E+06 1.52E+07 1.81E+07 2.42E+05 1.44E+07 3.45E+06 5.36E+06 1.12E+06 1.33E+05 4.67E+06 3.46E+06 1.09E+06 8.48E+05 3.5E+06 QUINATE 3.67E+06 4.1E+06 4.24E+06 3.84E+06 3.43E+06 5.34E+06 3.52E+06 3.78E+06 6.29E+06 8.07E+06 5.65E+06 1.21E+07 1.12E+07 7.59E+06 1.3E+07 1.21E+07 4.09E+06 3.6E+06 3.61E+06 3.63E+06 3.56E+06 4.14E+06 3.84E+06 5.28E+06 4.29E+06 6.95E+06 6.59E+06 1.24E+07 1.18E+07 1.25E+07 1.28E+07 1.17E+07 3.71E+06 2.48E+06 4.52E+06 3.38E+06 1.39E+07 4.65E+06 2.53E+06 3.09E+06 2.83E+06 8.29E+06 5.41E+06 5.52E+06 8.46E+06 7.47E+06 5.35E+06 SARCOSINE 4.57E+06 5.29E+06 4.07E+06 4.2E+06 3.91E+06 5.17E+06 3.4E+06 5.45E+06 5.71E+06 6.23E+06 7.27E+06 1.56E+07 8.91E+06 7.48E+06 1.14E+07 1.2E+07 4.66E+06 4.13E+06 3.93E+06 4.6E+06 4.45E+06 5.75E+06 5.94E+06 1.06E+07 1.12E+07 8.56E+06 1.21E+07 9.49E+06 1.43E+07 1E+07 1.09E+07 1.33E+07 5.33E+06 4.67E+06 6.85E+06 4.71E+06 2.14E+07 9.91E+06 1.67E+06 2.47E+06 1.4E+06 7.97E+06 6.14E+06 5.29E+06 6.34E+06 8.06E+06 6.32E+06 SHIKIMATE_1 2.53E+05 1.97E+05 2.73E+05 2.21E+05 3.27E+05 3.92E+05 4.58E+05 5.3E+05 1.12E+06 1.28E+06 6.86E+05 7.97E+05 5.3E+05 5.18E+05 8.29E+05 2.09E+06 5.22E+05 3.33E+05 6.94E+05 3.78E+05 3.54E+05 4.1E+05 3.6E+05 4.57E+05 2.68E+05 1.48E+06 1.34E+06 4.37E+05 9.41E+05 6.03E+05 7.53E+05 7.44E+05 5.48E+05 8.28E+04 1.02E+06 3.8E+05 9.7E+05 1.21E+05 9.42E+04 1.99E+05 2.21E+05 4.67E+05 6.5E+05 1.11E+06 1.13E+06 1.41E+06 2.97E+05 SHIKIMATE_2 1.6E+05 3.1E+05 2.71E+05 4.83E+05 2.18E+05 4.07E+05 1.91E+05 3.85E+05 4.47E+05 5.16E+05 6.04E+05 4.43E+05 5.21E+05 2.78E+05 6.43E+05 9.45E+05 3.86E+05 2.94E+05 1.49E+05 3.75E+05 3.52E+05 1.72E+05 2.6E+05 3.1E+05 2.77E+05 7.48E+05 6.8E+05 8.49E+05 7.2E+05 5.71E+05 5.84E+05 9.27E+05 3.81E+05 1.42E+04 3.07E+05 3.29E+05 1.78E+06 4.41E+05 6.08E+04 5.34E+04 7.32E+04 5.46E+05 4.51E+05 4.18E+05 6.2E+05 5.17E+05 3.63E+05 SUCCINATE 4.45E+08 4.98E+08 4.58E+08 4.59E+08 3.35E+08 5.76E+08 3.34E+08 4.29E+08 5.89E+08 6.41E+08 6.15E+08 9.18E+08 8.32E+08 7.23E+08 8.99E+08 8.44E+08 4.08E+08 2.75E+08 3.44E+08 3.47E+08 3.45E+08 4.71E+08 4.81E+08 6.72E+08 4.38E+08 6.86E+08 7.44E+08 7.57E+08 9.53E+08 8.22E+08 7.39E+08 7.85E+08 3.16E+08 1.32E+08 4.27E+08 2.77E+08 1.02E+09 4.84E+08 1.64E+08 1.77E+08 1.42E+08 7.84E+08 6.88E+08 6.3E+08 6.63E+08 6.82E+08 6.39E+08 THREONINE/HOMOSERINE 1.67E+07 1.92E+07 1.6E+07 1.71E+07 1.46E+07 1.98E+07 1.18E+07 1.9E+07 2.25E+07 2.41E+07 2.53E+07 4.47E+07 3.41E+07 2.87E+07 3.44E+07 3.67E+07 1.73E+07 1.73E+07 1.49E+07 1.85E+07 2.25E+07 2.48E+07 2.59E+07 4E+07 4.07E+07 3.41E+07 4.26E+07 3.48E+07 3.96E+07 3.45E+07 3.6E+07 4.83E+07 2.44E+07 1.74E+07 2.97E+07 2.14E+07 5.17E+07 3.61E+07 8.26E+06 1.1E+07 7.16E+06 2.63E+07 2.18E+07 2.03E+07 2.13E+07 2.91E+07 2.5E+07 Tryptophan 2.04E+06 2.54E+06 2.68E+06 2.94E+06 2.62E+06 2.77E+06 2.36E+06 2.74E+06 2.82E+06 3.54E+06 3.17E+06 7.17E+06 4.69E+06 4E+06 5.53E+06 4.83E+06 2.15E+06 3.01E+06 2.51E+06 2.68E+06 2.93E+06 3.78E+06 3.39E+06 5.53E+06 4.12E+06 4.04E+06 4.31E+06 4.69E+06 7.22E+06 4.68E+06 4.86E+06 5.67E+06 3.74E+06 4.77E+06 4.47E+06 4.17E+06 9.32E+06 5.08E+06 2.41E+06 2.8E+06 1.96E+06 4.99E+06 3.18E+06 2.95E+06 3.91E+06 4.15E+06 3.28E+06 Tryptophan-2,3,3-D3 4.56E+06 4.53E+06 5.05E+06 5.19E+06 5.55E+06 4.76E+06 5.41E+06 4.81E+06 4.84E+06 4.95E+06 5.07E+06 4.67E+06 4.44E+06 4.63E+06 3.77E+06 4.14E+06 4.2E+06 5.47E+06 5.62E+06 5.19E+06 4.9E+06 5.42E+06 4.78E+06 5.67E+06 4.63E+06 5.25E+06 5.64E+06 4.67E+06 4.88E+06 4.55E+06 4.73E+06 4.32E+06 4.88E+06 5.64E+06 5.45E+06 5.31E+06 4.1E+06 4.95E+06 5.61E+06 5.49E+06 5.57E+06 4.91E+06 4.92E+06 4.93E+06 4.85E+06 4.68E+06 4.95E+06 UDP 2.48E+06 7.77E+04 2.5E+04 4.21E+04 0 2.4E+06 0 0 2.33E+07 3.89E+07 3.99E+06 2.69E+07 1.48E+07 7.85E+06 4.12E+07 3.48E+07 3.11E+06 0 3.01E+03 0 0 1.81E+03 8.61E+04 1.78E+07 1.55E+06 3.15E+07 3.97E+07 2.59E+07 4.1E+07 4.07E+07 3.66E+07 4.86E+07 2.35E+05 7.87E+04 1.13E+05 3.62E+05 3.74E+07 1.56E+04 1.44E+05 3.34E+05 9.55E+05 4.29E+07 2.02E+05 1.02E+06 3.91E+07 2.5E+07 1.15E+06 URACIL 7.68E+06 6.64E+06 6.05E+06 6.11E+06 4.18E+06 4.83E+06 4.84E+06 4.21E+06 5.7E+06 4.97E+06 7.52E+06 2.96E+06 4.2E+06 5.22E+06 2.24E+06 3.43E+06 5.68E+06 3.59E+06 5.45E+06 4.84E+06 1.9E+06 4.81E+06 4.68E+06 8.39E+06 7.74E+06 7.18E+06 8.25E+06 4.07E+06 4.58E+06 4.36E+06 4.47E+06 4.65E+06 5.35E+06 2.01E+06 6.69E+06 2.71E+06 3.6E+06 7.99E+06 2.59E+06 3.35E+06 2.6E+06 5.54E+06 6.77E+06 6.33E+06 5.66E+06 4.04E+06 6.28E+06 URATE 1.16E+07 8.44E+06 7.18E+06 1.36E+07 5.14E+06 6.5E+06 3.75E+06 4.76E+06 7.18E+06 6.41E+06 2.61E+07 2.83E+06 1.52E+06 7.75E+06 1.47E+06 3.19E+06 1.48E+07 9.68E+06 1.34E+07 1.34E+07 4.41E+06 1.25E+07 1.3E+07 2.84E+07 3.79E+07 1.5E+07 2.18E+07 6.4E+06 3.8E+06 6.18E+06 6.27E+06 8.42E+06 2.52E+07 3.59E+06 3.33E+07 2.11E+07 1.28E+06 4.46E+07 9.55E+06 1.17E+07 6.81E+06 1.61E+06 1.16E+07 1.01E+07 4.97E+06 2.66E+06 1.63E+07 URIDINE 1.68E+07 2.1E+07 3.06E+07 3.27E+07 3.43E+07 3.11E+07 2.81E+07 3.69E+07 1.12E+07 1.32E+07 3.48E+07 5.45E+07 2.72E+07 2.93E+07 3.08E+07 3.62E+07 2.32E+07 1.82E+07 1.74E+07 2.18E+07 2.27E+07 1.76E+07 1.95E+07 1.33E+07 1.45E+07 1.35E+07 1.44E+07 6.3E+07 3.94E+07 4.75E+07 1.61E+07 1.42E+07 1.79E+07 6.26E+06 1.54E+07 2.78E+07 7.68E+07 2.11E+07 6.52E+06 8.99E+06 4.94E+06 2.01E+07 2.81E+07 2.91E+07 1.54E+07 3.04E+07 2.88E+07 URIDINE-5-MONOPHOSPHATE 5.89E+07 6.81E+07 5.95E+07 5.61E+07 3.01E+07 9.86E+07 2.91E+07 4.56E+07 1.12E+08 1.54E+08 7.86E+07 2.18E+08 2.54E+08 1.54E+08 2.12E+08 2.05E+08 5.25E+07 4.68E+07 6.14E+07 5.5E+07 7.04E+07 9.52E+07 9.1E+07 1.19E+08 8.14E+07 1.61E+08 9.79E+07 1.83E+08 2.21E+08 1.94E+08 1.83E+08 1.68E+08 5.27E+07 1.12E+07 8.98E+07 4.08E+07 1.46E+08 8.43E+07 1.82E+07 2.25E+07 1.44E+07 2.05E+08 1.26E+08 1.09E+08 1.66E+08 1.61E+08 9.55E+07 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention Index PubChem CID mass spectrum 2,3-DIHYDROXYBENZOATE_1 7.52 19 153.0190 2,3-DIHYDROXYBENZOATE_2 8.08 19 153.0190 3-(2-HYDROXYPHENYL)PROPANOATE 8.73 873 165.0552 3-METHYL-2-OXOVALERIC ACID 6.74 47 129.0554 5-OXO-L-PROLINE 1.78 7405 128.0351 6-PHOSPHOGLUCONIC ACID 1.03 91493 275.0203 ADENINE 1.49 190 134.0470 ADENOSINE 5'-MONOPHOSPHATE 1.69 6083 346.0555 ADP_1 1.13 6022 426.0204 ADP_2 0.81 6022 426.0198 ALPHA-KETOGLUTARIC ACID 1.29 51 145.0139 ASPARTATE 0.71 83887 132.0299 C12H22O11-DISACCHARIDE-(6C/6C; GLC-GLC/GLC-FRC/GAL-GLC) 0.80 NOT Found in Database 341.1085 C5-SUGAR ALCOHOL 0.75 NOT Found in Database 151.0607 C6H12O6-HEXOSE/KETOSE/INOSITOL 0.74 NOT Found in Database 179.0555 CITRATE 1.95 311 191.0193 CMP 1.11 6131 322.0429 CYS-GLY 0.84 439498 177.0326 CYTIDINE 5'-DIPHOSPHATE 0.80 6132 402.0100 D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTURONIC ACID 0.73 NOT Found in Database 193.0348 DISACCHARIDE (6C/6C) 0.81 NOT Found in Database 377.0846 D-PANTOTHENIC ACID 6.20 6613 218.1026 D-RIBOSE 5-PHOSPHATE 0.73 439167 229.0108 D-SACCHARIC ACID 0.74 33037 209.0296 GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE 0.73 NOT Found in Database 195.0503 Glucose 6-phosphate/Fructose 6-phosphate 0.73 NOT Found in Database 259.0214 GLUCOSE/FRUCTOSE [M+Cl]- 0.73 NOT Found in Database 215.0322 GLUTARATE 4.74 743 131.0347 GLUTATHIONE 1.62 124886 306.0755 Glyceraldehyde 0.74 751 89.0236 GLYCERIC ACID 0.79 439194 105.0188 GLYCEROL 2-PHOSPHATE/SN-GLYCEROL 3-PHOSPHATE 0.73 NOT Found in Database 171.0059 GLYCOLATE 0.94 757 75.0080 GUANINE 1.50 764 150.0411 Guanosine 6.23 6802 282.0837 GUANOSINE 5'-MONOPHOSPHATE 2.00 6804 362.0500 HEXOSE ALCOHOL 0.73 NOT Found in Database 181.0714 HOMOVANILLATE 7.48 1738 181.0501 ISOCITRIC ACID 0.95 1198 191.0193 L-2-PHOSPHOGLYCERIC ACID 0.73 439278 184.9852 L-GLUTAMIC ACID 0.75 33032 146.0454 L-GLUTAMINE 0.72 5961 145.0616 L-METHIONINE 1.42 6137 148.0433 L-TYROSINE 3.42 6057 180.0660 MALATE 0.90 92824 133.0139 MALEIC ACID 2.06 444266 115.0034 MALONATE 1.22 867 103.0032 METHYL BETA-D-GALACTOSIDE 0.80 94214 193.0710 N-ACETYL-L-ASPARTIC ACID 1.67 65065 174.0405 NALPHA-ACETYL-L-LYSINE_1 1.33 92907 187.1081 NALPHA-ACETYL-L-LYSINE_2 0.86 92907 187.1080 N-METHYL-L-GLUTAMATE 0.80 439377 160.0609 QUINATE 0.80 6508 191.0557 SARCOSINE 0.72 1088 88.0397 SHIKIMATE_1 0.93 8742 173.0452 SHIKIMATE_2 1.14 8742 173.0453 SUCCINATE 2.31 1110 117.0189 THREONINE/HOMOSERINE 0.73 NOT Found in Database 118.0507 Tryptophan 7.63 6305 203.0824 Tryptophan-2,3,3-D3 7.63 NOT Found in Database 206.1007 UDP 0.81 6031 402.9941 URACIL 1.37 1174 111.0195 URATE 1.88 1175 167.0206 URIDINE 2.90 6029 243.0618 URIDINE-5-MONOPHOSPHATE 1.27 6030 323.0274 METABOLITES_END #END