#METABOLOMICS WORKBENCH amitch_20151119_9585601_mwtab.txt DATATRACK_ID:425 efahy_20151224_123507 STUDY_ID:ST000286 ANALYSIS_ID:AN000455 PROJECT_ID:PR000228 VERSION 1 CREATED_ON December 24, 2015, 12:35 pm #PROJECT PR:PROJECT_TITLE Identification of novel myokines PR:PROJECT_TYPE MS study PR:PROJECT_SUMMARY Skeletal myotubes release certain factors called myokines following exercise PR:PROJECT_SUMMARY that signal to other tissues including adipose, liver or the heart. These PR:PROJECT_SUMMARY myokines may promote the health benefits of exercise. PR:INSTITUTE Sanford-Burnham Medical Research Institute PR:DEPARTMENT Cardiovascular Pathobiology PR:LAST_NAME Vega PR:FIRST_NAME Rick PR:ADDRESS -- PR:EMAIL rvega@sanfordburnham.org PR:PHONE -- #STUDY ST:STUDY_TITLE Mouse skeletal myotube chronic low-frequency stimulation ST:STUDY_TYPE Electrical stimulation ST:STUDY_SUMMARY Cell culture media is collected from mouse myotubes subject to electrical ST:STUDY_SUMMARY stimulation and control cells with no stimulation. ST:INSTITUTE SECIM ST:LAST_NAME Vega ST:FIRST_NAME Rick ST:ADDRESS -- ST:EMAIL rvega@sanfordburnham.org ST:PHONE -- ST:NUM_GROUPS 2 ST:TOTAL_SUBJECTS 20 #SUBJECT SU:SUBJECT_TYPE Cells SU:SUBJECT_SPECIES Mus musculus SU:GENOTYPE_STRAIN C57/Bl6 SU:SUBJECT_COMMENTS Primary mouse myocytes were used for this study. The cells were obtained from SU:SUBJECT_COMMENTS gastrocnemius muscle of male 8 weeks-old C57BL/6J mice. #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - 1 Treatment:Control SUBJECT_SAMPLE_FACTORS - 1_2 Treatment:Control SUBJECT_SAMPLE_FACTORS - 2 Treatment:Control SUBJECT_SAMPLE_FACTORS - 2_2 Treatment:Control SUBJECT_SAMPLE_FACTORS - 3 Treatment:Control SUBJECT_SAMPLE_FACTORS - 3_2 Treatment:Control SUBJECT_SAMPLE_FACTORS - 4 Treatment:Control SUBJECT_SAMPLE_FACTORS - 4_2 Treatment:Control SUBJECT_SAMPLE_FACTORS - 5 Treatment:Control SUBJECT_SAMPLE_FACTORS - 5_2 Treatment:Control SUBJECT_SAMPLE_FACTORS - 6 Treatment:Control SUBJECT_SAMPLE_FACTORS - 6_2 Treatment:Control SUBJECT_SAMPLE_FACTORS - 7 Treatment:Control SUBJECT_SAMPLE_FACTORS - 7_2 Treatment:Control SUBJECT_SAMPLE_FACTORS - 8 Treatment:Control SUBJECT_SAMPLE_FACTORS - 8_2 Treatment:Control SUBJECT_SAMPLE_FACTORS - 9 Treatment:Control SUBJECT_SAMPLE_FACTORS - 9_2 Treatment:Control SUBJECT_SAMPLE_FACTORS - 10 Treatment:Control SUBJECT_SAMPLE_FACTORS - 10_2 Treatment:Control SUBJECT_SAMPLE_FACTORS - 11 Treatment:CLFS SUBJECT_SAMPLE_FACTORS - 11_2 Treatment:CLFS SUBJECT_SAMPLE_FACTORS - 12 Treatment:CLFS SUBJECT_SAMPLE_FACTORS - 12_2 Treatment:CLFS SUBJECT_SAMPLE_FACTORS - 13 Treatment:CLFS SUBJECT_SAMPLE_FACTORS - 13_2 Treatment:CLFS SUBJECT_SAMPLE_FACTORS - 14 Treatment:CLFS SUBJECT_SAMPLE_FACTORS - 14_2 Treatment:CLFS SUBJECT_SAMPLE_FACTORS - 15 Treatment:CLFS SUBJECT_SAMPLE_FACTORS - 15_2 Treatment:CLFS SUBJECT_SAMPLE_FACTORS - 16 Treatment:CLFS SUBJECT_SAMPLE_FACTORS - 16_2 Treatment:CLFS SUBJECT_SAMPLE_FACTORS - 17 Treatment:CLFS SUBJECT_SAMPLE_FACTORS - 17_2 Treatment:CLFS SUBJECT_SAMPLE_FACTORS - 18 Treatment:CLFS SUBJECT_SAMPLE_FACTORS - 18_2 Treatment:CLFS SUBJECT_SAMPLE_FACTORS - 19 Treatment:CLFS SUBJECT_SAMPLE_FACTORS - 19_2 Treatment:CLFS SUBJECT_SAMPLE_FACTORS - 20 Treatment:CLFS SUBJECT_SAMPLE_FACTORS - 20_2 Treatment:CLFS #COLLECTION CO:COLLECTION_SUMMARY Conditioned media was collected from the cell culture dish, and centrifuged at CO:COLLECTION_SUMMARY 3000xg, 4¡C for 10 min to remove cell debris. The supernatant was transferred CO:COLLECTION_SUMMARY into new tube and stored at -80¡C. For the metabolomics analysis, 500 uL of CO:COLLECTION_SUMMARY samples was put into 1.5 mL tube. CO:SAMPLE_TYPE Cells #TREATMENT TR:TREATMENT_SUMMARY Primary mouse myocytes were differentiated into myotubes for 3 days, and TR:TREATMENT_SUMMARY electrically stimulated at 2.5V, 1.0 Hz by C-PAGE EP (Ionoptix). Conditioned TR:TREATMENT_SUMMARY media was collected every 24 hr of stimulation. Conditioned media from the cells TR:TREATMENT_SUMMARY without electrical stimulation was also collected as a negative control. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY see Sample Preparation of Cell Lysates.pdf SP:SAMPLEPREP_PROTOCOL_FILENAME Sample Preparation of Cell Lysates.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:CHROMATOGRAPHY_COMMENTS UHPLC, Thermo Scientific-Dionex Ultimate 3000: While setting up sequence, ensure CH:CHROMATOGRAPHY_COMMENTS that method to be utilized is PFP-metabolomics-neg350-NoBuffer-0-SID and CH:CHROMATOGRAPHY_COMMENTS PFP-metabolomics-neg-350-dd-MS2 for negative sequences. For positive sequences CH:CHROMATOGRAPHY_COMMENTS utilize PFP-metabolomics-pos-350-0-SID and PFP-metabolomics-pos-350-dd-MS2. CH:CHROMATOGRAPHY_COMMENTS Check the lines for air bubbles and purge line if present. Set injection volume CH:CHROMATOGRAPHY_COMMENTS to 2uL for positive samples and 4uL for negative samples. #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE Metabolomics_LCMSProtocol.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 height MS_METABOLITE_DATA_START Samples 9 9_2 5 5_2 4 4_2 10 10_2 20 20_2 13 13_2 12 12_2 6 6_2 18 18_2 8 8_2 7 7_2 19 19_2 1 1_2 14 14_2 17 17_2 2 2_2 16 16_2 11 11_2 15 15_2 3 3_2 Factors Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:CLFS Treatment:CLFS Treatment:CLFS Treatment:CLFS Treatment:CLFS Treatment:CLFS Treatment:Control Treatment:Control Treatment:CLFS Treatment:CLFS Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:CLFS Treatment:CLFS Treatment:Control Treatment:Control Treatment:CLFS Treatment:CLFS Treatment:CLFS Treatment:CLFS Treatment:Control Treatment:Control Treatment:CLFS Treatment:CLFS Treatment:CLFS Treatment:CLFS Treatment:CLFS Treatment:CLFS Treatment:Control Treatment:Control (+)-Medicarpin 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 (10S)-Juvenile hormone III acid diol 4.05E+04 1.69E+05 4.06E+04 1.82E+05 3.76E+04 2.05E+05 4.71E+04 1.8E+05 4.27E+04 2.01E+05 4.14E+04 1.47E+05 4.62E+04 2.82E+05 4.12E+04 2.53E+05 4.22E+04 2.38E+05 4.8E+04 2.44E+05 4.9E+04 2.56E+05 4.09E+04 1.74E+05 4E+04 2.17E+05 3.93E+04 1.54E+05 3.97E+04 2.51E+05 3.98E+04 2.2E+05 3.83E+04 2E+05 3.55E+04 1.19E+05 4.06E+04 1.14E+05 3.85E+04 1.54E+05 (3-Arylcarbonyl)-alanine_1 2.74E+06 6.33E+06 2.78E+06 6.55E+06 2.89E+06 6.64E+06 1.49E+06 3.33E+06 1.44E+06 3.29E+06 1.85E+06 4.18E+06 1.5E+06 3.41E+06 2.88E+06 6.58E+06 3.08E+06 7.14E+06 3.42E+06 7.75E+06 3.14E+06 7.23E+06 2.18E+06 4.98E+06 7.23E+05 1.62E+06 2.41E+06 5.56E+06 3.01E+06 6.93E+06 1.38E+06 3.2E+06 2.28E+06 5.23E+06 6.82E+05 1.56E+06 2.88E+06 6.53E+06 1.72E+06 3.91E+06 (3-Arylcarbonyl)-alanine_2 9.65E+05 2.87E+06 2.94E+05 8.73E+05 1.29E+06 4.14E+06 1.14E+06 2.61E+06 7.45E+05 1.73E+06 8.65E+05 1.97E+06 8.65E+05 2E+06 1.39E+06 4.81E+06 5.47E+05 1.3E+06 1.02E+06 2.36E+06 8.94E+05 2.04E+06 6.39E+05 1.5E+06 1E+06 2.3E+06 1.04E+06 3.34E+06 7.19E+05 1.63E+06 1.02E+06 2.31E+06 1.33E+06 4.59E+06 7.72E+05 1.81E+06 7.55E+05 1.72E+06 7.62E+05 1.72E+06 (9R,10R)-Dihydroxyoctadecanoic acid 1.36E+06 4.3E+06 1.33E+06 4.26E+06 1.27E+06 4.1E+06 1.29E+06 3.98E+06 1.31E+06 4.17E+06 1.28E+06 7.16E+06 1.32E+06 7.47E+06 1.27E+06 4.27E+06 1.29E+06 7.55E+06 1.33E+06 7.61E+06 1.32E+06 4.24E+06 1.28E+06 7.33E+06 1.26E+06 7.21E+06 1.27E+06 4.2E+06 1.32E+06 7.36E+06 1.27E+06 7.29E+06 1.09E+06 6.13E+06 1.17E+06 3.77E+06 1.22E+06 6.87E+06 1.22E+06 3.83E+06 (9Z,12Z)-(8R)-Hydroxyoctadeca-9,12-dienoic acid 2.74E+05 2.32E+06 2.83E+05 8.09E+05 2.74E+05 1.27E+06 2.61E+05 1.77E+06 2.73E+05 2.29E+06 2.71E+05 1.24E+06 2.91E+05 8.17E+05 2.81E+05 1.9E+06 2.99E+05 2.35E+06 2.9E+05 2.37E+06 2.98E+05 8.36E+05 2.96E+05 1.81E+06 3.09E+05 2.4E+06 2.94E+05 1.35E+06 2.93E+05 8.38E+05 2.94E+05 2.41E+06 2.31E+05 1.9E+06 2.43E+05 2.04E+06 2.66E+05 7.76E+05 2.35E+05 2.1E+06 (E)-4-(Trimethylammonio)but-2-enoate_1 2.09E+05 5.28E+05 2.5E+05 6.79E+05 5.83E+05 1.64E+06 1.78E+05 4.22E+05 2.08E+05 4.83E+05 1.76E+05 4.96E+05 1.95E+05 5.48E+05 2.15E+05 5.7E+05 2.78E+05 7.17E+05 2.63E+05 7.15E+05 2.22E+05 6.18E+05 1.59E+05 4.22E+05 1.65E+05 4.36E+05 2.39E+05 6.27E+05 2.19E+05 5.68E+05 1.76E+05 4.73E+05 1.97E+05 4.9E+05 2E+05 5.45E+05 2.6E+05 7.09E+05 2.25E+05 5.82E+05 (E)-4-(Trimethylammonio)but-2-enoate_2 5.44E+04 1.57E+05 6.82E+04 1.95E+05 2.07E+05 6.27E+05 5.11E+04 1.39E+05 6.36E+04 1.65E+05 5.85E+04 1.63E+05 6.97E+04 1.82E+05 7.46E+04 1.96E+05 8.16E+04 2.54E+05 7.04E+04 2.21E+05 7.34E+04 2.07E+05 5.14E+04 1.52E+05 5.45E+04 1.39E+05 6.96E+04 1.98E+05 6.02E+04 1.77E+05 5.34E+04 1.45E+05 5.1E+04 1.42E+05 6.58E+04 1.76E+05 6.98E+04 2.02E+05 6.54E+04 1.89E+05 (R)-2-Hydroxystearate 1.33E+05 4.16E+05 1.41E+05 4.01E+05 1.33E+05 3.96E+05 1.2E+05 3.95E+05 1.32E+05 4E+05 1.24E+05 4E+05 1.51E+05 4.33E+05 1.41E+05 4.18E+05 1.32E+05 4.25E+05 1.37E+05 4.37E+05 1.39E+05 4.17E+05 1.41E+05 4.3E+05 1.41E+05 4.17E+05 1.41E+05 4.22E+05 1.46E+05 4.48E+05 1.46E+05 4.4E+05 1.2E+05 3.6E+05 1.12E+05 3.52E+05 1.21E+05 3.72E+05 1.19E+05 3.7E+05 (R)-5-Phosphomevalonate 0 0 0 0 0 0 1.83E+03 708 0 0 0 0 1.49E+03 597 0 0 1.32E+03 526 0 0 0 0 1.45E+03 581 0 0 0 0 1.21E+03 493 0 0 0 0 1.4E+03 543 0 0 0 0 (S)-Malate_1 1.56E+05 1.38E+06 1.37E+05 1.29E+06 1.42E+05 1.3E+06 1.55E+05 1.28E+06 1.49E+05 1.29E+06 1.43E+05 1.33E+06 1.46E+05 5.76E+05 1.36E+05 1.2E+06 1.54E+05 9.05E+05 1.36E+05 6.12E+05 1.3E+05 1.15E+06 1.25E+05 1.12E+06 1.26E+05 5.78E+05 1.52E+05 4.22E+05 1.25E+05 1.19E+06 1.4E+05 1.07E+06 1.37E+05 1.18E+06 1.52E+05 1.15E+06 1.49E+05 1.35E+06 1.56E+05 9.06E+05 (S)-Malate_2 1.77E+05 8.35E+05 1.62E+06 4.9E+06 1.09E+06 3.25E+06 2.91E+05 1.18E+06 4.45E+05 1.5E+06 2.51E+05 8.62E+05 2.32E+05 9.24E+05 1.91E+05 7.24E+05 1.6E+05 5.47E+05 1.45E+05 9E+05 8.65E+04 5.69E+05 2.5E+05 8.13E+05 2.09E+05 8.13E+05 7.2E+05 2.47E+06 1.06E+05 1.73E+05 1.97E+05 7E+05 2.37E+05 8.64E+05 1.92E+05 7.32E+05 1.56E+06 5.16E+06 1.91E+05 7.35E+05 1,2-Bis(4-nitrophenyl)ethane 3.01E+06 6.53E+06 3.11E+06 6.76E+06 3.16E+06 6.87E+06 2.92E+06 6.22E+06 2.87E+06 6.09E+06 2.99E+06 6.35E+06 2.98E+06 6.48E+06 3.04E+06 6.38E+06 3.02E+06 6.48E+06 3.05E+06 6.47E+06 3.09E+06 6.55E+06 2.56E+06 5.37E+06 2.93E+06 6.38E+06 2.85E+06 6.21E+06 2.98E+06 6.53E+06 2.99E+06 6.48E+06 2.72E+06 5.75E+06 3.01E+06 6.37E+06 3.49E+06 7.32E+06 2.63E+06 5.69E+06 10-Hydroxydecanoic acid_1 1.11E+05 5.12E+05 1.1E+05 5.41E+05 1.15E+05 6.13E+05 1.07E+05 5.89E+05 1.11E+05 5.49E+05 1.09E+05 5.33E+05 1.16E+05 5.36E+05 1.22E+05 5.98E+05 1.07E+05 5.35E+05 1.22E+05 6.64E+05 1.15E+05 6.94E+05 1.14E+05 5.9E+05 1.07E+05 5.63E+05 1.07E+05 5.01E+05 1.12E+05 6.15E+05 1.09E+05 5.85E+05 1.07E+05 5.03E+05 1.12E+05 4.37E+05 1.06E+05 6.36E+05 1.13E+05 5.81E+05 10-Hydroxydecanoic acid_2 1.09E+05 2.97E+05 1.01E+05 2.72E+05 1.08E+05 2.8E+05 1.1E+05 2.61E+05 1.08E+05 2.88E+05 1.03E+05 2.82E+05 1.16E+05 3.16E+05 1.05E+05 2.77E+05 1.04E+05 2.89E+05 1.09E+05 2.72E+05 1.04E+05 2.95E+05 1.04E+05 2.62E+05 1.04E+05 2.77E+05 1.04E+05 2.76E+05 1.18E+05 2.74E+05 1.03E+05 2.79E+05 9.79E+04 2.58E+05 1.12E+05 2.69E+05 9.86E+04 2.81E+05 1.1E+05 2.84E+05 10-Hydroxydecanoic acid_3 8.54E+03 1.24E+04 1.06E+04 2.17E+04 1.32E+04 2.02E+04 7.27E+03 1.3E+04 9.01E+03 2.27E+03 9.02E+03 4.8E+03 1.14E+04 1.14E+04 1.21E+04 2.06E+04 1.1E+04 2.01E+04 6.85E+03 1.05E+04 1.05E+04 1.83E+04 1.16E+04 2.45E+04 1.13E+04 1.86E+04 1.1E+04 1.28E+04 1.05E+04 1.12E+04 9.48E+03 4.91E+03 1.18E+04 1.58E+04 8.96E+03 7.41E+03 8.31E+03 1.79E+04 8.53E+03 1.87E+04 16-Dehydroprogesterone 1.44E+06 4.4E+06 1.49E+06 4.36E+06 1.43E+06 4.1E+06 1.33E+06 3.91E+06 1.44E+06 4.27E+06 1.43E+06 4.2E+06 1.52E+06 4.53E+06 1.53E+06 4.5E+06 1.52E+06 4.47E+06 1.51E+06 4.54E+06 1.52E+06 4.36E+06 1.47E+06 4.33E+06 1.45E+06 4.23E+06 1.46E+06 4.33E+06 1.45E+06 4.32E+06 1.51E+06 4.31E+06 1.23E+06 3.6E+06 1.25E+06 3.67E+06 1.28E+06 3.83E+06 1.37E+06 3.95E+06 16-Oxo-palmitate_1 6.31E+05 1.86E+06 6.25E+05 1.87E+06 6.06E+05 1.77E+06 5.89E+05 1.72E+06 5.91E+05 1.77E+06 5.99E+05 1.77E+06 6.1E+05 1.79E+06 6.26E+05 1.87E+06 6.49E+05 1.91E+06 6.44E+05 1.93E+06 6.47E+05 1.89E+06 6.39E+05 1.85E+06 6.62E+05 1.87E+06 6.5E+05 1.89E+06 6.58E+05 1.9E+06 6.72E+05 1.9E+06 5.09E+05 1.52E+06 5.43E+05 1.6E+06 5.64E+05 1.71E+06 5.48E+05 1.65E+06 16-Oxo-palmitate_2 4.58E+05 1.36E+06 4.84E+05 1.36E+06 4.53E+05 1.26E+06 4.24E+05 1.23E+06 4.32E+05 1.27E+06 4.41E+05 1.25E+06 4.5E+05 1.3E+06 4.61E+05 1.3E+06 4.79E+05 1.33E+06 4.6E+05 1.33E+06 4.74E+05 1.34E+06 4.57E+05 1.32E+06 4.76E+05 1.33E+06 4.79E+05 1.35E+06 4.82E+05 1.32E+06 4.57E+05 1.32E+06 3.76E+05 1.07E+06 3.94E+05 1.12E+06 4.13E+05 1.22E+06 4.04E+05 1.18E+06 16-Oxo-palmitate_3 1.98E+05 7.46E+05 1.77E+05 6.84E+05 9.68E+04 2.55E+05 9.3E+04 2.57E+05 1.91E+05 6.43E+05 1.95E+05 6.89E+05 1.1E+05 2.69E+05 2.03E+05 7.61E+05 2.03E+05 7.45E+05 1.97E+05 6E+05 2.22E+05 6.46E+05 1.85E+05 7.55E+05 1.9E+05 6.85E+05 1.94E+05 6.14E+05 1.89E+05 5.72E+05 2.13E+05 6.57E+05 8.27E+04 2.37E+05 8.83E+04 2.41E+05 1.87E+05 5.51E+05 1.76E+05 5.58E+05 1-Hydroxy-2-naphthoate 1.14E+06 3.69E+06 4.2E+06 1.53E+07 2.93E+06 1.16E+07 1.63E+06 5.67E+06 1.88E+06 6.99E+06 1.38E+06 4.44E+06 1.33E+06 4.5E+06 1.11E+06 3.65E+06 1.04E+06 3.2E+06 6.36E+05 1.89E+06 4.11E+05 1.16E+06 1.29E+06 4.34E+06 1.11E+06 3.83E+06 2.49E+06 9.79E+06 6E+05 1.8E+06 1.07E+06 3.73E+06 1.23E+06 4.27E+06 1.1E+06 3.61E+06 4.58E+06 1.66E+07 1.15E+06 3.65E+06 2-(Acetamidomethylene)succinate 6.22E+03 1.9E+03 3.02E+03 1.13E+03 2.78E+03 1.85E+03 3.16E+03 2.37E+03 2.87E+03 1.84E+03 3.39E+03 1.88E+03 3.44E+03 1.95E+03 2.93E+03 1.62E+03 3.47E+03 1.33E+03 3.18E+03 1.13E+03 3.37E+03 2.82E+03 2.92E+03 1.12E+03 3.68E+03 1.31E+03 2.57E+03 2.96E+03 3.06E+03 574 2.68E+03 894 2.72E+03 1E+03 2.7E+03 1E+03 3.59E+03 1.33E+03 3.38E+03 1.26E+03 2,2',5,5'-Tetrachlorobenzidine 6.9E+05 1.73E+06 6.11E+05 1.49E+06 6.31E+05 1.55E+06 6.17E+05 8.33E+05 6.38E+05 1.56E+06 6.36E+05 1.66E+06 6.77E+05 1.68E+06 5.27E+05 1.32E+06 7.37E+05 1.76E+06 7.78E+05 9.65E+05 7.36E+05 1.71E+06 6.33E+05 8.23E+05 8.03E+05 1.93E+06 5.61E+05 9.88E+05 6.71E+05 1.65E+06 7.23E+05 1.72E+06 4.46E+05 1.07E+06 9.29E+05 1.83E+06 7.39E+05 1.59E+06 7.08E+05 1.75E+06 2,3-Dihydroxybenzoate_1 5.72E+04 7.27E+05 4.94E+04 5.79E+05 5.61E+04 5.85E+05 6.39E+04 7.37E+05 5.77E+04 5.44E+05 6.01E+04 3.16E+05 5.94E+04 6.13E+05 4.73E+04 3.26E+05 5.45E+04 5.76E+05 5.35E+04 5.97E+05 5.5E+04 2.83E+05 4.43E+04 4.8E+05 4.84E+04 5.97E+05 4.63E+04 5.23E+05 5.24E+04 5.08E+05 5.54E+04 6E+05 5.27E+04 5.72E+05 5.8E+04 6.84E+05 5.77E+04 6.81E+05 5.52E+04 6.24E+05 2,3-Dihydroxybenzoate_2 2.08E+03 779 2.02E+03 772 0 0 1.89E+03 706 0 0 0 0 0 0 1.61E+03 611 1.82E+03 703 1.7E+03 643 1.8E+03 679 0 0 1.6E+03 609 1.94E+03 737 2.18E+03 828 0 0 2.29E+03 857 1.89E+03 703 1.96E+03 733 0 0 2,3-Dihydroxycyclopentaneundecanoic acid_1 2.77E+05 2.01E+06 2.67E+05 2.17E+06 2.74E+05 2.15E+06 2.65E+05 2.15E+06 2.85E+05 2.16E+06 2.74E+05 2.24E+06 2.83E+05 2.09E+06 2.99E+05 2.22E+06 2.7E+05 2.3E+06 2.76E+05 2.28E+06 2.91E+05 2.23E+06 2.96E+05 2.3E+06 2.81E+05 2.26E+06 2.83E+05 2.18E+06 2.72E+05 2.05E+06 2.77E+05 2.31E+06 2.35E+05 1.94E+06 2.6E+05 2.01E+06 2.69E+05 2.09E+06 2.44E+05 1.22E+06 2,3-Dihydroxycyclopentaneundecanoic acid_2 4.98E+05 1.37E+06 4.9E+05 1.84E+06 4.86E+05 1.54E+06 4.51E+05 1.66E+06 4.94E+05 1.72E+06 4.74E+05 1.63E+06 5.1E+05 1.46E+06 4.97E+05 2.02E+06 4.96E+05 1.82E+06 4.9E+05 1.78E+06 5.16E+05 1.43E+06 5.04E+05 1.4E+06 4.79E+05 1.85E+06 4.92E+05 1.87E+06 5.23E+05 1.43E+06 4.95E+05 1.41E+06 4.45E+05 1.4E+06 4.32E+05 1.58E+06 4.54E+05 1.67E+06 4.78E+05 1.63E+06 2,3-Dihydroxycyclopentaneundecanoic acid_3 3.15E+05 1.28E+06 3.31E+05 1.35E+06 3.15E+05 1.04E+06 3.12E+05 1.02E+06 3.04E+05 1.38E+06 3.08E+05 1.32E+06 2.85E+05 1.35E+06 3.19E+05 1.3E+06 3.27E+05 1.51E+06 3.41E+05 1.15E+06 2.8E+05 1.34E+06 2.68E+05 1.34E+06 3.32E+05 1.45E+06 3.25E+05 1.08E+06 3.07E+05 1.13E+06 2.69E+05 1.3E+06 2.85E+05 1.1E+06 2.89E+05 9.9E+05 3E+05 1.17E+06 3.09E+05 1.06E+06 2,3-Dihydroxycyclopentaneundecanoic acid_4 2.63E+05 6.42E+05 2.66E+05 1.96E+06 2.74E+05 1.61E+06 2.46E+05 1.24E+06 2.73E+05 1.68E+06 2.56E+05 1.02E+06 2.63E+05 8.46E+05 2.59E+05 1.09E+06 2.77E+05 1.35E+06 2.84E+05 1.89E+06 2.51E+05 1.33E+06 2.7E+05 8.67E+05 2.76E+05 1.04E+06 2.79E+05 1.36E+06 2.64E+05 8.57E+05 2.68E+05 1.34E+06 2.35E+05 1.35E+06 2.44E+05 7.93E+05 2.48E+05 9.05E+05 2.41E+05 1.63E+06 2,3-Dinor-8-iso prostaglandin F2alpha 4.27E+04 7.81E+05 4.35E+04 3.5E+05 4.02E+04 4.25E+05 4.87E+04 1.81E+05 4.14E+04 3.06E+05 4.49E+04 2.34E+05 4.39E+04 2.28E+05 4.58E+04 6.2E+05 4.54E+04 2.96E+05 4.39E+04 2.56E+05 4.24E+04 2.88E+05 4.13E+04 6.61E+05 4.36E+04 3.07E+05 4.31E+04 4.3E+05 4.46E+04 7.57E+05 4.67E+04 2.13E+05 4.04E+04 1.04E+05 3.49E+04 3.06E+05 4.05E+04 2.73E+05 3.73E+04 2.41E+05 2,3-Diphenyl-3-(2-pyridinyl)acrylonitrile_1 7.79E+05 2.29E+06 3.78E+05 1.1E+06 3.04E+05 8.84E+05 2.69E+05 7.08E+05 3.73E+05 1.17E+06 3.75E+05 1.14E+06 4.95E+05 1.45E+06 4.71E+05 1.17E+06 1.05E+06 3.11E+06 8E+05 2.26E+06 5.99E+05 1.71E+06 1.08E+06 3.23E+06 4.61E+05 1.36E+06 5.35E+05 1.58E+06 8.05E+05 2.39E+06 2.72E+05 8.02E+05 4.94E+05 1.31E+06 4.48E+05 1.26E+06 6.65E+05 1.98E+06 2.08E+05 6.17E+05 2,3-Diphenyl-3-(2-pyridinyl)acrylonitrile_2 7.57E+04 6.42E+05 1.22E+05 7.22E+05 1.47E+05 1.57E+06 1.02E+05 6.52E+05 1.16E+05 8.61E+05 1.09E+05 9.61E+05 1E+05 9.01E+05 8.68E+04 7.46E+05 1.05E+05 9.2E+05 6.96E+04 6.13E+05 7.67E+04 7.37E+05 5.4E+04 4.14E+05 8.83E+04 7.51E+05 6.62E+04 6.41E+05 8.47E+04 7.93E+05 1.14E+05 9.96E+05 8.14E+04 6.48E+05 9.06E+04 6.58E+05 1.05E+05 1.16E+06 1.27E+05 1.18E+06 2,4-Dichlorobenzoate 1.16E+05 4.95E+05 1.06E+05 5E+05 9.89E+04 4.74E+05 1.11E+05 5.21E+05 1.04E+05 4.96E+05 1.13E+05 5.2E+05 9.74E+04 4.76E+05 9.44E+04 4.31E+05 1.09E+05 4.99E+05 1.05E+05 5.01E+05 1.07E+05 5.03E+05 9.87E+04 4.84E+05 9.7E+04 4.69E+05 1.03E+05 4.71E+05 1.09E+05 4.73E+05 9.59E+04 4.76E+05 9.2E+04 4.46E+05 1.01E+05 4.26E+05 1.24E+05 5.9E+05 1.15E+05 5.45E+05 2,4-Dinitrophenol 2.01E+04 9.38E+04 1.77E+04 2.91E+04 2.07E+04 1.01E+05 1.93E+04 5.68E+04 1.84E+04 4.2E+04 1.64E+04 4.33E+04 1.83E+04 1.01E+05 1.99E+04 8.36E+04 1.75E+04 3.31E+04 1.83E+04 9.6E+04 1.83E+04 1.78E+04 1.76E+04 3.67E+04 2.03E+04 9.2E+04 2.43E+04 1E+05 1.9E+04 9.6E+04 1.66E+04 1.1E+05 2.04E+04 6.94E+04 2.14E+04 2.04E+04 1.91E+04 2.85E+04 2.04E+04 2.89E+04 2-Aceto-2-hydroxybutanoate 7.7E+04 3.17E+05 9.16E+04 4.81E+05 8.45E+04 1.23E+06 9.18E+04 4.62E+05 8.62E+04 4.93E+05 7.89E+04 6.71E+05 1.01E+05 1.08E+06 7.6E+04 9.46E+05 7.56E+04 1.23E+06 8.83E+04 8.65E+05 8.65E+04 4.71E+05 6.3E+04 5.55E+05 8.51E+04 1.05E+06 7.79E+04 5.99E+05 7.79E+04 3.38E+05 7.72E+04 8.62E+05 7.12E+04 1.14E+06 8.15E+04 3.64E+05 8.48E+04 4.76E+05 7.57E+04 9.43E+05 2-Deoxy-D-ribose 1-phosphate_1 2.18E+06 1.06E+07 2.24E+06 1.1E+07 2.22E+06 1.09E+07 2.26E+06 1.1E+07 2.2E+06 1.05E+07 2.18E+06 1.1E+07 2.19E+06 1.05E+07 2.16E+06 1.04E+07 2.12E+06 1.03E+07 2.11E+06 1.04E+07 2.13E+06 1.05E+07 2.08E+06 1.02E+07 2.02E+06 1.02E+07 2.07E+06 1.03E+07 2.12E+06 1.02E+07 2.15E+06 1.04E+07 2.23E+06 1.1E+07 2.24E+06 1.09E+07 2.25E+06 1.1E+07 2.27E+06 1.1E+07 2-Deoxy-D-ribose 1-phosphate_2 1.12E+06 5.11E+06 4.35E+05 1.7E+06 7.06E+05 2.72E+06 8.72E+05 4.19E+06 8.96E+05 4.18E+06 1.02E+06 4.54E+06 8.82E+05 4.49E+06 9.54E+05 4.08E+06 1.08E+06 4.91E+06 9.56E+05 4.93E+06 9.66E+05 5.25E+06 8.06E+05 4.47E+06 9.6E+05 4.72E+06 6.67E+05 2.78E+06 9.68E+05 4.97E+06 9.96E+05 5.41E+06 9.45E+05 3.38E+06 8.85E+05 4.07E+06 4.87E+05 1.63E+06 8.87E+05 4.22E+06 2-Ethylhexyl phthalate_1 1.18E+06 3.67E+06 1.19E+06 3.68E+06 1.17E+06 3.54E+06 1.08E+06 3.45E+06 1.15E+06 3.55E+06 1.2E+06 3.6E+06 1.22E+06 3.8E+06 1.18E+06 3.66E+06 1.2E+06 3.65E+06 1.21E+06 3.7E+06 1.17E+06 3.64E+06 1.18E+06 3.64E+06 1.16E+06 3.68E+06 1.17E+06 3.71E+06 1.18E+06 3.55E+06 1.18E+06 3.63E+06 1.05E+06 3.02E+06 1.02E+06 3.28E+06 1.08E+06 3.35E+06 1.1E+06 3.36E+06 2-Ethylhexyl phthalate_2 2.5E+05 2.02E+06 2.33E+05 2.12E+06 2.25E+05 2.03E+06 2.12E+05 1.89E+06 2.34E+05 1.98E+06 2.16E+05 1.96E+06 2.47E+05 2.09E+06 2.37E+05 2.07E+06 2.36E+05 2.1E+06 2.51E+05 2.08E+06 2.45E+05 2.06E+06 2.44E+05 2.05E+06 2.24E+05 2.08E+06 2.3E+05 2.08E+06 2.29E+05 2.1E+06 2.32E+05 2.05E+06 1.9E+05 1.75E+06 2.17E+05 1.88E+06 2.21E+05 1.95E+06 2.18E+05 1.87E+06 2-Ethylhexyl phthalate_3 6.95E+04 2.05E+05 7.66E+04 2.56E+05 6.83E+04 2.33E+05 6.07E+04 1.93E+05 6.78E+04 2.05E+05 6.23E+04 1.83E+05 7.05E+04 2.23E+05 6.86E+04 2.15E+05 7.01E+04 2.18E+05 7.21E+04 2.19E+05 6.4E+04 2.03E+05 7.25E+04 2.22E+05 7.01E+04 2.18E+05 6.15E+04 2.31E+05 6.77E+04 2.13E+05 6.7E+04 2.61E+05 4.89E+04 2.2E+05 5.81E+04 1.96E+05 6.06E+04 2.06E+05 5.48E+04 1.99E+05 2-Hydroxy-3-chloropenta-2,4-dienoate 1.55E+03 613 1.64E+03 323 2.32E+03 896 3.09E+03 1.08E+03 1.79E+03 701 2.48E+03 893 1.48E+03 581 2.91E+03 1.04E+03 1.44E+03 578 1.73E+03 693 1.6E+03 606 1.46E+03 579 1.87E+03 702 1.73E+03 696 1.34E+03 533 1.97E+03 1.36E+03 1.62E+03 624 2.07E+03 801 1.97E+03 769 1.54E+03 596 2-O-Caffeoylglucarate_1 1.91E+06 6.36E+06 1.99E+06 6.75E+06 2.03E+06 6.78E+06 1.79E+06 5.97E+06 1.83E+06 6.06E+06 1.94E+06 6.49E+06 1.97E+06 6.46E+06 1.87E+06 6.19E+06 1.85E+06 6.18E+06 1.99E+06 6.44E+06 1.95E+06 6.42E+06 1.56E+06 5.16E+06 1.77E+06 5.91E+06 1.78E+06 5.9E+06 1.82E+06 6.25E+06 1.78E+06 6.12E+06 1.68E+06 5.66E+06 1.84E+06 6.04E+06 2.11E+06 7.19E+06 1.75E+06 5.8E+06 2-O-Caffeoylglucarate_2 9.93E+04 3.5E+05 1.06E+05 3.53E+05 1.04E+05 3.67E+05 8.88E+04 2.92E+05 8.73E+04 2.95E+05 8.14E+04 2.84E+05 9.39E+04 3.1E+05 9.34E+04 3.23E+05 9.15E+04 3.15E+05 1.04E+05 3.25E+05 9.49E+04 3.12E+05 7.58E+04 2.57E+05 8.7E+04 2.72E+05 1.01E+05 3.36E+05 9.19E+04 2.85E+05 8.47E+04 3.01E+05 9.2E+04 2.93E+05 9.7E+04 3.43E+05 1.25E+05 4.11E+05 8.61E+04 2.83E+05 2-Oxo-3-hydroxy-4-phosphobutanoate 4.44E+04 3.34E+05 3.86E+04 1.85E+05 4.1E+04 2.28E+05 4.76E+04 4.2E+05 4.04E+04 1.13E+05 4.63E+04 2.84E+05 4.22E+04 3.23E+05 3.32E+04 4.1E+05 4.45E+04 2.77E+05 4.08E+04 5.39E+05 4.24E+04 1.6E+05 4.41E+04 3.19E+05 4.01E+04 2.16E+05 3.99E+04 3.17E+05 4.24E+04 1.23E+05 4.16E+04 4.5E+04 4.42E+04 3.29E+05 4.55E+04 6.41E+04 3.92E+04 4.84E+05 4.46E+04 3.36E+05 2-Oxooctadecanoic acid_1 1.13E+05 4.08E+05 1.16E+05 4.19E+05 1.13E+05 5.74E+05 1.11E+05 5.18E+05 1.34E+05 5.51E+05 1.08E+05 5.3E+05 1.15E+05 3.93E+05 1.16E+05 5.43E+05 1.23E+05 4.19E+05 1.17E+05 4.28E+05 1.1E+05 5.61E+05 1.23E+05 6.29E+05 1.08E+05 4.33E+05 1.12E+05 3.71E+05 1.12E+05 5.14E+05 1.13E+05 5.37E+05 1.04E+05 3.18E+05 1.06E+05 3.35E+05 1.18E+05 3.7E+05 1.08E+05 4.32E+05 2-Oxooctadecanoic acid_2 9.05E+04 4.87E+05 8.92E+04 2.99E+05 8.04E+04 3.05E+05 8.05E+04 3.24E+05 8.99E+04 2.86E+05 8.38E+04 3.14E+05 9.21E+04 2.94E+05 8.5E+04 3.21E+05 8.94E+04 3.4E+05 9.06E+04 3.03E+05 8.73E+04 5.2E+05 8.53E+04 2.96E+05 8.33E+04 2.81E+05 8.75E+04 3.01E+05 9.13E+04 3.07E+05 8.74E+04 2.76E+05 7.86E+04 2.62E+05 7.74E+04 2.74E+05 7.88E+04 2.52E+05 8.15E+04 2.75E+05 2-Oxosuberate 1.99E+04 4.68E+04 1.91E+04 9.01E+04 2.19E+04 6.06E+04 1.91E+04 1.23E+05 2.12E+04 1.15E+05 2.05E+04 1.44E+05 1.98E+04 8.72E+04 2.04E+04 1.46E+05 2.23E+04 1.21E+05 2.19E+04 5.89E+04 1.99E+04 1.12E+05 1.98E+04 9.29E+04 1.81E+04 7.48E+04 2E+04 1.13E+05 1.79E+04 9.17E+04 2.24E+04 1.45E+05 2.14E+04 3.56E+04 2.37E+04 1.32E+05 2.1E+04 9.4E+04 2.04E+04 4.48E+04 2-Quinolinecarboxylic acid 2.11E+04 9.96E+04 2.18E+04 9.21E+04 2.18E+04 1.23E+05 2.13E+04 8.52E+04 2.54E+04 1.33E+05 1.97E+04 8.54E+04 2.29E+04 1.27E+05 2.33E+04 6.26E+04 2.24E+04 1.41E+05 2.24E+04 2.29E+05 2.34E+04 7.79E+04 2.26E+04 2E+05 2.33E+04 5.46E+04 2.35E+04 2.39E+05 2.49E+04 2.08E+05 2.69E+04 1.76E+05 1.88E+04 4.34E+04 2.23E+04 4.07E+04 2.05E+04 9.02E+04 2.09E+04 6.19E+04 3-(4-Hydroxyphenyl)lactate 1.01E+05 1.88E+05 6.09E+05 1.22E+06 3.83E+05 7.45E+05 1.26E+05 2.53E+05 1.52E+05 2.99E+05 9.55E+04 2.01E+05 1.14E+05 2.26E+05 1.47E+05 3.02E+05 8.34E+04 1.88E+05 7.24E+04 1.49E+05 5.41E+04 1.06E+05 9.01E+04 1.82E+05 9.89E+04 1.76E+05 3.16E+05 6.45E+05 6.02E+04 1.24E+05 9.23E+04 1.89E+05 1.56E+05 3.39E+05 6.35E+04 1.36E+05 6.76E+05 1.38E+06 8.98E+04 1.71E+05 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al_1 1.04E+04 2.63E+04 1.15E+04 3.33E+04 1.1E+04 3.24E+04 9.63E+03 2.96E+04 9.82E+03 1.78E+04 9.01E+03 2.98E+04 1.4E+04 3.72E+04 1.07E+04 3.04E+04 1.28E+04 3.45E+04 1.01E+04 3.03E+04 1.4E+04 3.57E+04 1.41E+04 1.89E+04 1.18E+04 3.08E+04 1.21E+04 3.6E+04 1.14E+04 2.36E+04 9.2E+03 3.29E+04 1.1E+04 3.5E+04 9.57E+03 1.54E+04 1.06E+04 2.59E+04 1.08E+04 2.37E+04 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al_2 7.59E+03 1.71E+04 8.02E+03 1.85E+04 7.01E+03 1.72E+04 6.12E+03 1.29E+04 7.96E+03 6.74E+03 9.45E+03 1.75E+04 9.42E+03 1.38E+04 9.26E+03 6.11E+03 8.45E+03 1.59E+04 7.36E+03 2.17E+04 7.6E+03 4.54E+03 9.49E+03 1.18E+04 7.04E+03 1.18E+04 7.98E+03 6.08E+03 6.64E+03 1.49E+04 7.31E+03 1.69E+04 6.47E+03 1.81E+04 8.04E+03 1.86E+04 5.71E+03 1.44E+04 9.15E+03 9.63E+03 3-beta-D-Glucopyranuronosyloxy-5-methylisoxazole 4.32E+06 1.41E+07 0 0 1.13E+04 4.8E+03 4.24E+06 1.33E+07 4.35E+06 1.38E+07 4.17E+06 1.28E+07 4.58E+06 1.44E+07 0 0 4.56E+06 1.45E+07 4.4E+06 1.43E+07 4.65E+06 1.46E+07 4.28E+06 1.41E+07 4.15E+06 1.27E+07 4.24E+03 770 4.52E+06 1.48E+07 4.56E+06 1.49E+07 0 0 4.39E+06 1.42E+07 0 0 3.91E+06 1.2E+07 3-Hydroxy-2-methylpyridine-4,5-dicarboxylate 6.2E+05 4.18E+06 6.24E+05 4.43E+06 6.38E+05 4.39E+06 6.25E+05 4.45E+06 6.3E+05 3.67E+06 6.44E+05 4.64E+06 5.71E+05 3.77E+06 5.78E+05 3.43E+06 5.6E+05 3.33E+06 5.73E+05 3.66E+06 5.53E+05 3.41E+06 5.5E+05 3.33E+06 5.16E+05 3.57E+06 5.4E+05 3.36E+06 5.47E+05 3.62E+06 5.44E+05 3.75E+06 6.57E+05 4.65E+06 6.27E+05 3.98E+06 6.29E+05 3.85E+06 6.38E+05 4.26E+06 3-Methyleneoxindole 6.05E+04 1.76E+05 1.94E+04 5.55E+04 1.81E+04 3.65E+04 3.05E+04 6.78E+04 2.71E+04 2.1E+04 2.97E+04 7.88E+04 3.31E+04 8.52E+04 3.31E+04 6.2E+04 3.92E+04 8.65E+04 5.03E+04 1.14E+05 4.65E+04 1.04E+05 3.58E+04 1.14E+05 2.69E+04 5.57E+04 1.95E+04 3.47E+04 4.43E+04 1.18E+05 2.94E+04 6.2E+04 3.31E+04 6.99E+04 2.37E+04 7.66E+04 2.66E+04 7.36E+04 3.24E+04 6.92E+04 3-Sulfino-L-alanine 3.79E+03 673 7.88E+03 2.6E+03 2.56E+03 930 5.31E+03 1.77E+03 8.4E+03 2.72E+03 8.27E+03 6.74E+03 1E+04 3.27E+03 2.62E+03 958 1.33E+04 4.32E+03 0 0 0 0 5.65E+03 1.9E+03 0 0 7.53E+03 2.48E+03 6E+03 2.04E+03 0 0 8.92E+03 6E+03 0 0 5.1E+03 1.72E+03 0 0 4,4'-Diaminostilbene dihydrochloride_1 1.26E+06 5.23E+06 1.27E+06 5.37E+06 1.31E+06 5.5E+06 1.21E+06 5.33E+06 1.22E+06 5.24E+06 1.27E+06 5.43E+06 1.3E+06 5.29E+06 1.33E+06 5.42E+06 1.29E+06 5.41E+06 1.28E+06 5.33E+06 1.29E+06 5.61E+06 1.21E+06 5.17E+06 1.17E+06 5.02E+06 1.22E+06 5.1E+06 1.19E+06 5.07E+06 1.21E+06 5.06E+06 1.24E+06 5.22E+06 1.24E+06 5.34E+06 1.29E+06 5.46E+06 1.3E+06 5.22E+06 4,4'-Diaminostilbene dihydrochloride_2 2.18E+05 7.66E+05 2.25E+05 7.59E+05 2.13E+05 1.35E+06 2.18E+05 1.29E+06 2.18E+05 8.26E+05 2.19E+05 1.34E+06 2.16E+05 8.1E+05 2.28E+05 7.9E+05 2.27E+05 1.31E+06 2.24E+05 1.33E+06 2.24E+05 8.22E+05 2.08E+05 7.82E+05 2.14E+05 1.29E+06 2.12E+05 1.26E+06 2.03E+05 1.26E+06 2.01E+05 7.37E+05 2.15E+05 8.06E+05 2.11E+05 7.62E+05 2.23E+05 8.35E+05 2.23E+05 7.88E+05 4-Acetamidobutanoate_1 5.7E+05 1.82E+06 4.86E+05 1.53E+06 7.14E+05 2.23E+06 6.86E+05 2.13E+06 4.72E+05 1.41E+06 5.28E+05 1.66E+06 5.35E+05 1.62E+06 8.43E+05 2.63E+06 3.86E+05 1.17E+06 6.43E+05 1.98E+06 5.64E+05 1.74E+06 4.11E+05 1.22E+06 6.43E+05 1.96E+06 5.5E+05 1.71E+06 4.63E+05 1.46E+06 6.45E+05 2.08E+06 7.99E+05 2.47E+06 4.8E+05 1.51E+06 4.1E+05 1.24E+06 4.71E+05 1.47E+06 4-Acetamidobutanoate_2 2.26E+05 8.07E+05 3.86E+05 1.33E+06 5.23E+05 1.83E+06 2.22E+05 7.99E+05 2.78E+05 9.77E+05 3.99E+05 1.39E+06 2.88E+05 1.01E+06 6.24E+05 2.23E+06 2.44E+05 8.36E+05 2.13E+05 7.87E+05 4.37E+05 1.52E+06 2.7E+05 9.74E+05 2.36E+05 8.22E+05 3.87E+05 1.4E+06 3.29E+05 1.22E+06 3.28E+05 1.16E+06 6.42E+05 2.35E+06 1.83E+05 6.35E+05 2.49E+05 8.91E+05 3.75E+05 1.29E+06 4-Acetamidobutanoate_3 1.48E+05 4.43E+05 7.38E+04 1.82E+05 4.77E+04 1.78E+05 1.17E+05 3.02E+05 1.39E+05 4.13E+05 1.1E+05 2.82E+05 9.95E+04 2.68E+05 9.59E+04 2.49E+05 1.01E+05 2.7E+05 1.27E+05 3.08E+05 1.07E+05 2.8E+05 1.05E+05 2.56E+05 1.15E+05 3.04E+05 6.69E+04 1.61E+05 8.67E+04 2.38E+05 1.23E+05 4.04E+05 8.17E+04 2.25E+05 1.07E+05 2.95E+05 6.86E+04 1.8E+05 1.03E+05 2.92E+05 4-Acetamidobutanoate_4 5.43E+04 1.77E+05 3.7E+04 1.17E+05 4.39E+04 1.54E+05 4.71E+04 1.61E+05 2.69E+04 8.03E+04 2.68E+04 8.5E+04 3.42E+04 9.08E+04 4.67E+04 1.73E+05 2.03E+04 8.32E+04 4.18E+04 1.17E+05 3.14E+04 8.81E+04 2.6E+04 7.83E+04 5.08E+04 1.87E+05 3.35E+04 1.05E+05 2.54E+04 7.63E+04 4.02E+04 1.4E+05 3.58E+04 1.2E+05 3.17E+04 8.15E+04 3.34E+04 1.35E+05 1.74E+04 6.27E+04 4-Hydroxybenzoate_1 2.28E+05 1.07E+06 1.73E+05 8.54E+05 1.78E+05 9.96E+05 2.49E+05 1.08E+06 2.34E+05 1.17E+06 2.45E+05 1.34E+06 2.77E+05 1.25E+06 1.63E+05 9.68E+05 2.08E+05 9.84E+05 2.29E+05 9.17E+05 2.07E+05 9.89E+05 1.74E+05 9.97E+05 1.91E+05 8.65E+05 1.43E+05 8.68E+05 2.07E+05 1.01E+06 2.11E+05 1.07E+06 1.84E+05 1.04E+06 2.42E+05 1.1E+06 2.01E+05 1.01E+06 2.48E+05 1.34E+06 4-Hydroxybenzoate_2 8.75E+04 2.62E+05 4.42E+04 1.44E+05 4.76E+04 1.57E+05 7.72E+04 2.6E+05 8.63E+04 2.23E+05 8.37E+04 2.19E+05 1.34E+05 3.68E+05 5.32E+04 1.47E+05 7.2E+04 1.95E+05 6.74E+04 1.99E+05 6.77E+04 1.84E+05 7.47E+04 2.13E+05 7.15E+04 2.03E+05 4.86E+04 1.71E+05 6.27E+04 1.67E+05 7.37E+04 1.92E+05 8.49E+04 1.92E+05 6.93E+04 2.37E+05 5.15E+04 1.62E+05 7.72E+04 2.42E+05 4-Methyl-2-oxopentanoate_1 4.59E+05 7.47E+06 4.19E+05 7.64E+06 4.24E+05 7.42E+06 4.02E+05 5.41E+06 4.15E+05 3.8E+06 4.38E+05 6.27E+06 4.42E+05 7.26E+06 3.96E+05 7.64E+06 4.11E+05 7.58E+06 4.07E+05 7.4E+06 4.11E+05 6.94E+06 3.66E+05 7.16E+06 4.18E+05 6.64E+06 3.81E+05 6.25E+06 3.88E+05 5.76E+06 4.12E+05 7.32E+06 3.92E+05 6.57E+06 4.35E+05 7.92E+06 4.4E+05 5.17E+06 4.1E+05 7.96E+06 4-Methyl-2-oxopentanoate_2 4.45E+05 3.08E+06 2.96E+05 2.02E+06 1.63E+05 1.33E+06 4.24E+05 2.72E+06 4.6E+05 3.02E+06 1.7E+05 1.29E+06 2.19E+05 1.55E+06 5.99E+04 4.99E+05 4.15E+05 2.72E+06 3.81E+05 2.53E+06 9.71E+04 7.58E+05 2.76E+05 1.93E+06 3.21E+05 2.2E+06 1.95E+05 1.38E+06 1.55E+05 9.38E+05 2.01E+05 1.34E+06 6.9E+04 4.71E+05 4.84E+05 3.11E+06 5.41E+05 2.98E+06 1.69E+05 1.17E+06 4-Methyl-2-oxopentanoate_3 9.19E+04 5.76E+05 7.28E+04 3.7E+05 6.26E+04 7.09E+05 8.59E+04 7.76E+05 1.02E+05 8.46E+05 5.76E+04 4.91E+05 5.14E+04 5.05E+05 3.44E+04 3.92E+05 9.41E+04 8.99E+05 8.04E+04 7.17E+05 4.32E+04 4.41E+05 7.91E+04 5.73E+05 6.25E+04 8.41E+05 7.75E+04 7.34E+05 4.92E+04 3.23E+05 4.99E+04 7.2E+05 4.1E+04 3.67E+05 1.04E+05 7.94E+05 1.28E+05 1.46E+06 6.53E+04 4.59E+05 4-Nitrophenol 1.15E+05 9.6E+05 1.08E+05 7.96E+05 1.23E+05 1.09E+06 1.14E+05 7.33E+05 1.15E+05 6.75E+05 1.31E+05 9.79E+05 1.09E+05 8.98E+05 1.17E+05 9.69E+05 1.19E+05 9.38E+05 1.15E+05 8.68E+05 1.11E+05 9.66E+05 1.01E+05 8.13E+05 1.07E+05 7.5E+05 1.13E+05 9.45E+05 1.1E+05 6.04E+05 1.11E+05 6.66E+05 1.31E+05 9.5E+05 1.35E+05 9.79E+05 1.22E+05 9.94E+05 1.31E+05 5.92E+05 4-Oxoproline 1.85E+08 6.68E+08 1.41E+08 5.48E+08 1.44E+08 5.48E+08 1.85E+08 6.86E+08 1.78E+08 6.78E+08 2.01E+08 7.36E+08 1.76E+08 6.7E+08 1.51E+08 5.77E+08 1.48E+08 5.65E+08 1.46E+08 5.62E+08 1.43E+08 5.54E+08 1.49E+08 5.49E+08 1.39E+08 5.39E+08 1.26E+08 4.83E+08 1.43E+08 5.61E+08 1.84E+08 6.77E+08 1.74E+08 6.54E+08 1.42E+08 5.33E+08 1.61E+08 6.18E+08 1.89E+08 7.09E+08 4-Pyridoxate 1.65E+03 642 1.51E+03 591 1.95E+03 1.3E+03 2.59E+03 1.54E+03 0 0 2.21E+03 853 2.49E+03 975 1.81E+03 704 2.02E+03 1.36E+03 1.77E+03 688 2.3E+03 903 1.53E+03 601 1.56E+03 611 1.78E+03 1.28E+03 2.04E+03 781 1.94E+03 761 2.23E+03 1.62E+03 2.86E+03 544 1.79E+03 687 1.99E+03 774 4-Pyridoxolactone_1 1.74E+04 4.03E+04 1.09E+04 2.34E+04 1.1E+04 1.82E+04 1.36E+04 3.11E+04 1.2E+04 1.14E+04 1.43E+04 3.16E+04 1.26E+04 1.81E+04 1.05E+04 9.57E+03 1.46E+04 2.93E+04 1.48E+04 3.62E+04 1.52E+04 3.42E+04 1.45E+04 3.2E+04 1.01E+04 2.66E+04 9.41E+03 2.15E+04 1.2E+04 3.01E+04 1.29E+04 2.44E+04 1.39E+04 2.71E+04 8.98E+03 1.05E+04 1.17E+04 2.44E+04 1.34E+04 2.6E+04 4-Pyridoxolactone_2 1.08E+04 1.29E+04 9.04E+03 9.24E+03 8.58E+03 1.9E+04 1.26E+04 3.7E+03 7.8E+03 1.95E+03 1.37E+04 2.3E+04 9.32E+03 2.4E+04 8.78E+03 2.02E+04 1.48E+04 1.06E+04 6.71E+03 1.3E+04 9.79E+03 2.31E+04 7.54E+03 1.37E+04 9.14E+03 1.23E+04 8.05E+03 1.07E+04 1.39E+04 3.52E+04 1.25E+04 2.05E+04 1.16E+04 2.63E+04 7.91E+03 1.01E+04 9.31E+03 1.49E+04 8.34E+03 5.86E+03 4-Sulfobenzyl alcohol 1.82E+06 6.45E+06 2.06E+06 7.26E+06 2.09E+06 7.31E+06 1.99E+06 6.83E+06 1.87E+06 6.57E+06 1.96E+06 6.89E+06 1.91E+06 6.77E+06 1.97E+06 6.95E+06 1.73E+06 6.09E+06 1.85E+06 6.42E+06 1.8E+06 6.2E+06 1.47E+06 5.11E+06 1.59E+06 5.89E+06 1.78E+06 6.36E+06 1.69E+06 6.06E+06 1.76E+06 6.41E+06 2.04E+06 7.24E+06 1.89E+06 6.65E+06 2.34E+06 8.24E+06 1.87E+06 6.59E+06 5-Acetamidopentanoate_1 1.6E+06 8.32E+06 1.74E+06 1.09E+07 2.38E+06 1.48E+07 1.93E+06 9.22E+06 1.32E+06 8.66E+06 1.92E+06 1.16E+07 1.51E+06 9.46E+06 2.92E+06 2.22E+07 1.06E+06 6.89E+06 1.68E+06 8.57E+06 2.01E+06 1.21E+07 1.17E+06 7.33E+06 1.55E+06 8.04E+06 1.65E+06 1.02E+07 1.54E+06 9.47E+06 1.68E+06 1.02E+07 3.23E+06 1.9E+07 1.44E+06 7.09E+06 1.18E+06 7.54E+06 1.76E+06 1.06E+07 5-Acetamidopentanoate_2 1.99E+05 7.78E+05 2.85E+05 1.15E+06 1.62E+05 7.95E+05 2.17E+05 8.24E+05 1.73E+05 6.77E+05 1.19E+05 2.99E+05 1.43E+05 6.64E+05 1.28E+05 3.23E+05 1.34E+05 6.09E+05 1.51E+05 7.37E+05 1.11E+05 2.81E+05 9.47E+04 2.14E+05 1.94E+05 7.39E+05 9.83E+04 2.76E+05 1.29E+05 4.88E+05 1.3E+05 5.84E+05 1.42E+05 3.24E+05 1.9E+05 7.6E+05 3.43E+05 1.16E+06 1.13E+05 2.3E+05 5-Acetylamino-6-formylamino-3-methyluracil 2.16E+06 1.13E+07 2.96E+05 1.71E+06 9.84E+05 4.41E+06 1.92E+06 9.6E+06 1.57E+06 8.46E+06 2E+06 1.06E+07 1.97E+06 1.03E+07 2.08E+06 1.07E+07 1.94E+06 1.01E+07 2.27E+06 1.19E+07 2.19E+06 1.17E+07 1.67E+06 8.6E+06 1.59E+06 9.56E+06 8.02E+05 4.69E+06 2.17E+06 1.13E+07 1.86E+06 1.02E+07 2.12E+06 1.1E+07 2.29E+06 1.11E+07 4.88E+05 1.29E+05 1.95E+06 1.06E+07 5-Amino-6-(5'-phosphoribosylamino)uracil 1.99E+07 6E+07 2.26E+07 6.58E+07 2.14E+07 6.49E+07 1.82E+07 5.58E+07 1.92E+07 5.71E+07 2.01E+07 5.98E+07 2.05E+07 6.08E+07 2.01E+07 5.98E+07 1.97E+07 5.81E+07 2.08E+07 6.09E+07 2E+07 5.91E+07 1.64E+07 4.9E+07 1.85E+07 5.54E+07 1.89E+07 5.66E+07 1.96E+07 5.85E+07 1.9E+07 5.7E+07 1.81E+07 5.44E+07 1.87E+07 5.61E+07 2.31E+07 6.86E+07 1.85E+07 5.4E+07 5-O-Feruloylquinic acid 1.31E+07 2.66E+07 4.96E+06 9.33E+06 7.97E+06 1.66E+07 9.5E+06 2.17E+07 1.18E+07 2.28E+07 1.15E+07 2.29E+07 1.18E+07 2.5E+07 1.13E+07 2.41E+07 1.1E+07 2.34E+07 1.23E+07 2.63E+07 1.18E+07 2.6E+07 9.63E+06 2.15E+07 9.6E+06 2.12E+07 8.28E+06 1.75E+07 1.19E+07 2.55E+07 1.15E+07 2.42E+07 9.41E+06 1.93E+07 9.92E+06 2.1E+07 5.39E+06 1.07E+07 1.03E+07 2.19E+07 5-Oxo-1,2-campholide_1 6.43E+05 2.37E+06 6.47E+05 2.42E+06 6.37E+05 2.46E+06 6.89E+05 2.58E+06 6.62E+05 2.44E+06 7.17E+05 2.53E+06 6.18E+05 2.4E+06 6.14E+05 2.3E+06 6.05E+05 2.32E+06 6.23E+05 2.4E+06 6.46E+05 2.35E+06 5.99E+05 2.2E+06 5.81E+05 2.13E+06 6.05E+05 2.24E+06 5.92E+05 2.2E+06 6.04E+05 2.24E+06 7.04E+05 2.59E+06 6.88E+05 2.57E+06 6.51E+05 2.52E+06 6.85E+05 2.58E+06 5-Oxo-1,2-campholide_2 8.27E+04 4.14E+05 7.83E+04 3.52E+05 8.42E+04 4.21E+05 9.06E+04 4.21E+05 8.81E+04 4.02E+05 9.03E+04 4.09E+05 7.62E+04 3.93E+05 8.17E+04 3.52E+05 7.74E+04 3.83E+05 8.81E+04 4.1E+05 8.4E+04 4.04E+05 7.77E+04 3.74E+05 7.9E+04 3.91E+05 8.58E+04 3.82E+05 8.07E+04 3.32E+05 7.6E+04 3.59E+05 8.22E+04 3.72E+05 8.75E+04 4.19E+05 9.02E+04 4.07E+05 9.4E+04 4.16E+05 6-Benzylaminopurine 2.14E+06 7.07E+06 2.16E+06 7.31E+06 2.1E+06 7.1E+06 2.04E+06 6.83E+06 2.14E+06 7.12E+06 2.07E+06 6.94E+06 2.14E+06 7.07E+06 2.09E+06 6.97E+06 2.16E+06 7.2E+06 2.13E+06 7.07E+06 2.16E+06 7.09E+06 2.12E+06 7.14E+06 2.11E+06 7E+06 2.09E+06 7.06E+06 2.08E+06 7.09E+06 2.18E+06 7.24E+06 1.97E+06 6.52E+06 2.04E+06 6.73E+06 2.05E+06 6.8E+06 2.05E+06 6.83E+06 7-Methyluric acid 2.95E+06 7.6E+06 3.16E+06 7.97E+06 2.88E+06 7.29E+06 3.26E+06 8.05E+06 3.06E+06 7.81E+06 3.36E+06 8.65E+06 3.04E+06 7.66E+06 2.12E+06 5.37E+06 2.97E+06 7.57E+06 3.04E+06 7.78E+06 2.96E+06 7.09E+06 2.69E+06 6.6E+06 3.29E+06 8.43E+06 2.47E+06 6.32E+06 2.74E+06 6.82E+06 2.51E+06 6.78E+06 2.31E+06 5.42E+06 3.57E+06 9.08E+06 3.38E+06 8.62E+06 3.54E+06 8.64E+06 8-Amino-7-oxononanoate 1.98E+05 5.31E+05 1.93E+05 5.83E+05 1.93E+05 5.42E+05 1.69E+05 5.42E+05 1.71E+05 5.28E+05 1.76E+05 5.24E+05 1.63E+05 5.18E+05 1.81E+05 5.22E+05 1.62E+05 4.94E+05 1.85E+05 5.95E+05 1.9E+05 5.53E+05 1.7E+05 4.92E+05 1.7E+05 5.26E+05 1.61E+05 4.57E+05 1.52E+05 4.45E+05 1.79E+05 5.39E+05 1.57E+05 4.63E+05 1.65E+05 5E+05 1.69E+05 4.87E+05 1.81E+05 5.73E+05 8-Oxoguanine 1.81E+03 680 0 0 0 0 0 0 0 0 1.71E+03 641 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.45E+03 562 0 0 0 0 0 0 0 0 9,12,13-TriHOME_1 9.58E+05 5.72E+06 1.03E+06 5.77E+06 9.76E+05 5.54E+06 9.37E+05 5.42E+06 9.7E+05 5.6E+06 9.35E+05 5.51E+06 1.02E+06 5.83E+06 9.94E+05 5.77E+06 9.78E+05 5.8E+06 1.01E+06 5.86E+06 9.79E+05 5.9E+06 9.78E+05 5.85E+06 1.01E+06 5.76E+06 9.81E+05 5.75E+06 1.01E+06 5.75E+06 1.01E+06 5.77E+06 8.47E+05 4.85E+06 8.62E+05 4.97E+06 9.41E+05 5.23E+06 8.99E+05 5.22E+06 9,12,13-TriHOME_2 8.68E+05 3.94E+06 8.68E+05 3.92E+06 8.42E+05 3.67E+06 8.4E+05 3.72E+06 8.76E+05 3.88E+06 8.4E+05 3.75E+06 8.76E+05 3.98E+06 8.82E+05 4.03E+06 9.33E+05 3.98E+06 9E+05 3.97E+06 2.13E+05 1.68E+06 8.62E+05 3.94E+06 8.89E+05 4.05E+06 1.99E+05 1.66E+06 8.73E+05 3.98E+06 9.16E+05 3.96E+06 7.47E+05 3.31E+06 7.54E+05 3.44E+06 8.34E+05 3.65E+06 8.04E+05 3.53E+06 9,12,13-TriHOME_3 1.15E+05 5.47E+05 1.19E+05 5.5E+05 1.2E+05 5.09E+05 1.11E+05 6.23E+05 1.22E+05 5.48E+05 1.25E+05 7.1E+05 1.26E+05 6.88E+05 1.29E+05 4.65E+05 1.19E+05 5.65E+05 1.21E+05 5.87E+05 1.23E+05 6.61E+05 1.23E+05 5.29E+05 1.28E+05 5.79E+05 1.16E+05 5.57E+05 1.2E+05 5.83E+05 1.21E+05 5.96E+05 9.98E+04 4.81E+05 1.09E+05 5.59E+05 1.06E+05 4.85E+05 1.16E+05 5.89E+05 Acetyl-maltose 1.05E+06 4E+06 1.18E+06 4.49E+06 1.14E+06 4.27E+06 8.8E+05 3.34E+06 9E+05 3.41E+06 9.56E+05 3.59E+06 1.05E+06 3.86E+06 1.05E+06 3.94E+06 1.02E+06 3.7E+06 1.04E+06 3.96E+06 9.79E+05 3.67E+06 7.13E+05 2.62E+06 9.19E+05 3.42E+06 9.99E+05 3.53E+06 9.52E+05 3.59E+06 9.06E+05 3.4E+06 9.17E+05 3.4E+06 1.03E+06 3.75E+06 1.29E+06 4.94E+06 8.4E+05 3.07E+06 Adenine 2.76E+03 1.05E+03 2.61E+03 980 2.32E+03 861 2.75E+03 515 2.69E+03 1.79E+03 3.19E+03 1.16E+03 3.19E+03 4.96E+03 3.12E+03 593 2.58E+03 941 3.17E+03 1.81E+03 2.2E+03 839 2.13E+03 1.5E+03 2.42E+03 2.37E+03 2.43E+03 873 3.23E+03 1.25E+03 2.95E+03 2.75E+03 3.67E+03 4.36E+03 3.11E+03 1.88E+03 6.81E+03 2.51E+03 4.04E+03 2.26E+03 AL-321 1.25E+03 505 0 0 0 0 0 0 0 0 1.7E+03 674 0 0 0 0 1.98E+03 2.1E+03 2.35E+03 1.65E+03 0 0 2.06E+03 841 1.46E+03 301 0 0 2.5E+03 2.54E+03 0 0 0 0 0 0 1.56E+03 615 0 0 Allantoin 2.04E+04 1.85E+04 7.9E+04 1.56E+05 5.91E+04 1.4E+05 4.02E+04 3.28E+04 3.73E+04 2.36E+04 3.11E+04 3.12E+04 3.34E+04 5.26E+04 5.21E+04 1.25E+05 3.09E+04 1.43E+04 3.09E+04 1.62E+04 2.99E+04 8.31E+03 1.35E+04 6.22E+03 3.05E+04 5.99E+04 5.33E+04 4.55E+04 2.37E+04 1.15E+04 2.81E+04 1.58E+04 5.94E+04 1.19E+05 3.65E+04 2.43E+04 8.74E+04 1.55E+05 4.03E+04 3.04E+04 alpha-Oxo-benzeneacetic acid 4.03E+04 4.92E+05 4.35E+04 3.31E+05 4.48E+04 5.19E+05 4.3E+04 5.39E+05 4.19E+04 4.72E+05 4.87E+04 5.35E+05 4.19E+04 2.4E+05 4.43E+04 2.43E+05 3.87E+04 4.51E+05 4.1E+04 5.84E+05 4.12E+04 3.33E+05 4.39E+04 3.76E+05 4E+04 5.02E+05 4.25E+04 4.39E+05 4.66E+04 4.72E+05 4.02E+04 5.25E+05 4.24E+04 4.01E+05 3.75E+04 4.5E+05 4.31E+04 4.88E+05 3.92E+04 5.13E+05 AMP 1.69E+03 644 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.95E+03 747 0 0 2.45E+03 925 0 0 2.2E+03 824 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Anisatin 2.58E+03 1.02E+03 5.23E+03 2.07E+03 6.07E+03 1.18E+03 2.27E+03 882 5.61E+03 2.9E+03 3.29E+03 2.94E+03 2.97E+03 3.55E+03 4.75E+03 947 3.08E+03 5.24E+03 2.68E+03 1.06E+03 2.56E+03 1.16E+03 2.66E+03 5.02E+03 2.6E+03 1.04E+03 2.43E+03 1.86E+03 4.74E+03 3.76E+03 4.82E+03 3.16E+03 3.11E+03 1.83E+03 3.07E+03 1.19E+03 2.15E+03 1.15E+03 2.39E+03 1.77E+03 Apiole 5.11E+04 1.4E+05 4.62E+04 1.26E+05 5.53E+04 1.31E+05 5.04E+04 1.29E+05 5.69E+04 1.39E+05 5.97E+04 1.59E+05 5.81E+04 1.54E+05 4.58E+04 1.21E+05 5.45E+04 1.53E+05 5.21E+04 1.45E+05 5.12E+04 1.37E+05 5.11E+04 1.38E+05 4.68E+04 1.28E+05 7.01E+04 1.8E+05 5.46E+04 1.42E+05 5.6E+04 1.87E+05 5.28E+04 1.51E+05 5.31E+04 1.46E+05 5.49E+04 1.48E+05 4.65E+04 1.27E+05 Arginine 4.36E+06 8.48E+06 4.54E+06 8.52E+06 4.43E+06 8.43E+06 4.39E+06 8.22E+06 4.35E+06 8.15E+06 4.44E+06 8.2E+06 4.18E+06 8.21E+06 4.17E+06 8.14E+06 4.31E+06 7.98E+06 4.33E+06 8.23E+06 4.23E+06 8.1E+06 3.96E+06 7.59E+06 3.9E+06 7.66E+06 4.14E+06 7.74E+06 4.16E+06 7.87E+06 4.04E+06 7.52E+06 4.16E+06 8.11E+06 4.42E+06 8.24E+06 4.65E+06 8.69E+06 4.22E+06 7.99E+06 Aspulvinone H 2.2E+04 4.35E+04 1.73E+04 3.39E+04 1.49E+04 2.37E+04 1.97E+04 4.61E+04 1.84E+04 4.32E+04 1.72E+04 3.41E+04 2.5E+04 5.21E+04 1.66E+04 3.53E+04 1.53E+04 3.56E+04 1.66E+04 4.11E+04 2.25E+04 4.61E+04 1.35E+04 2.63E+04 1.46E+04 3.43E+04 1.1E+04 2.22E+04 2.05E+04 4.34E+04 1.69E+04 4.38E+04 1.56E+04 3.52E+04 1.97E+04 4.04E+04 1.19E+04 2.38E+04 1.46E+04 2.41E+04 Aucubin 1.33E+04 1.99E+04 6.46E+03 3.49E+03 7.01E+03 3.57E+03 1.57E+04 2.02E+04 1.21E+04 1.92E+04 5.53E+03 2.49E+03 1.08E+04 2.06E+04 3.16E+03 3.92E+03 6.5E+03 4.94E+03 1E+04 1.7E+04 8.9E+03 2.99E+04 9.8E+03 3.46E+03 2.64E+03 5.8E+03 5.35E+03 3.3E+03 9.8E+03 2.34E+04 1.27E+04 3.2E+04 2.96E+03 1.43E+03 2.08E+03 798 8.18E+03 5.2E+03 2.94E+03 570 Azelaic acid 2.39E+06 7.11E+06 2.51E+06 7.19E+06 2.42E+06 7.19E+06 2.4E+06 7.2E+06 2.46E+06 7.19E+06 2.46E+06 7.28E+06 2.45E+06 7.19E+06 2.42E+06 6.97E+06 2.37E+06 6.99E+06 2.43E+06 7.18E+06 2.29E+06 6.9E+06 2.29E+06 6.74E+06 2.31E+06 6.66E+06 2.37E+06 6.9E+06 2.24E+06 6.67E+06 2.26E+06 6.65E+06 2.38E+06 6.9E+06 2.38E+06 6.93E+06 2.43E+06 7.1E+06 2.52E+06 7.22E+06 Bakkenolide A 6.41E+05 2.01E+06 6.85E+05 2.1E+06 6.51E+05 2.1E+06 6.09E+05 1.96E+06 6.41E+05 2.03E+06 6.2E+05 1.96E+06 6.81E+05 2.05E+06 6.83E+05 2.15E+06 6.53E+05 2.21E+06 6.75E+05 2.12E+06 6.45E+05 2.19E+06 6.47E+05 2.18E+06 6.47E+05 2.05E+06 6.4E+05 2.14E+06 6.46E+05 2.09E+06 6.75E+05 2.1E+06 5.85E+05 1.86E+06 6.21E+05 1.92E+06 6.02E+05 1.96E+06 6.08E+05 1.93E+06 Bellendine 0 0 0 0 0 0 0 0 0 0 0 0 1.55E+03 636 0 0 0 0 1.27E+03 522 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Benzylpenicilloic acid 1.59E+06 4.24E+06 1.16E+06 3.82E+06 9.9E+05 3.24E+06 1.45E+06 3.76E+06 1.53E+06 4.05E+06 2.21E+06 5.45E+06 1.75E+06 4.37E+06 5.84E+05 1.87E+06 1.47E+06 3.86E+06 1.5E+06 4.02E+06 1.58E+06 4.06E+06 1.24E+06 3.23E+06 1.47E+06 3.63E+06 6.22E+05 1.95E+06 1.55E+06 4.14E+06 1.39E+06 3.6E+06 6.23E+05 1.99E+06 1.77E+06 4.45E+06 1.18E+06 3.96E+06 1.71E+06 4.47E+06 beta-Cymaropyranose 2.48E+03 985 1.86E+03 702 2.24E+03 876 2.79E+03 1.07E+03 2.61E+03 1.02E+03 2.29E+03 2.28E+03 4.92E+03 3.24E+03 2.02E+03 1.73E+03 2.15E+03 1.53E+03 2.69E+03 1.37E+03 2.33E+03 930 2.3E+03 1.63E+03 2.52E+03 1E+03 1.63E+03 328 6.04E+03 2.4E+03 3.06E+03 615 2.45E+03 952 2.44E+03 2.37E+03 1.75E+03 682 3.15E+03 1.21E+03 Bis(2-ethylhexyl)phthalate 0 0 2.27E+03 912 1.63E+03 651 1.71E+03 675 1.66E+03 668 1.52E+03 303 1.37E+03 559 1.33E+03 272 1.52E+03 627 1.29E+03 530 1.48E+03 607 1.49E+03 611 1.56E+03 643 1.58E+03 649 2.17E+03 893 2.03E+03 797 2.24E+03 864 1.88E+03 743 1.56E+03 620 1.42E+03 569 Botrydial_1 7.8E+05 4.99E+06 7.84E+05 5.03E+06 7.52E+05 4.86E+06 7.5E+05 4.8E+06 7.59E+05 4.97E+06 7.8E+05 4.86E+06 7.75E+05 4.96E+06 7.83E+05 5.1E+06 7.79E+05 5.1E+06 7.99E+05 5.15E+06 7.62E+05 5.11E+06 7.95E+05 5.09E+06 7.8E+05 5.13E+06 7.92E+05 5.09E+06 7.7E+05 5.09E+06 8.13E+05 5.27E+06 6.65E+05 4.31E+06 6.94E+05 4.44E+06 7.49E+05 4.71E+06 7.33E+05 3.2E+06 Botrydial_2 2.35E+05 6.61E+05 2.45E+05 8.48E+05 2.38E+05 7.65E+05 2.25E+05 7.56E+05 2.47E+05 7.89E+05 2.46E+05 7.47E+05 2.46E+05 8.08E+05 2.52E+05 8.13E+05 2.57E+05 8.05E+05 2.41E+05 8.74E+05 2.33E+05 7.49E+05 2.6E+05 8.45E+05 2.49E+05 8.63E+05 2.35E+05 1.58E+06 2.63E+05 8.64E+05 2.58E+05 8.6E+05 2.12E+05 6.73E+05 2.34E+05 7.26E+05 2.27E+05 7.27E+05 2.36E+05 1.45E+06 Bowdichione 1.63E+03 643 0 0 1.56E+03 610 0 0 0 0 0 0 0 0 0 0 0 0 1.33E+03 535 0 0 1.31E+03 524 1.2E+03 481 0 0 0 0 0 0 1.36E+03 529 1.78E+03 685 0 0 1.62E+03 628 Camoensine 1.57E+06 6.4E+06 5.49E+05 2.35E+06 4.55E+05 2.05E+06 1.63E+06 6.27E+06 1.64E+06 6.49E+06 2.07E+06 8.34E+06 1.68E+06 7.01E+06 2.81E+05 1.25E+06 1.56E+06 6.26E+06 1.61E+06 6.34E+06 1.58E+06 6.38E+06 1.24E+06 5.16E+06 1.51E+06 6.27E+06 2.92E+05 1.35E+06 1.58E+06 6.62E+06 1.51E+06 6.04E+06 2.53E+05 1.25E+06 1.87E+06 7.12E+06 5.69E+05 2.49E+06 1.71E+06 6.82E+06 Cefuroxime 1.1E+05 2.15E+05 6.69E+05 1.51E+06 7.4E+05 1.62E+06 4.06E+04 8.23E+04 4.37E+04 8.76E+04 4.6E+04 9.78E+04 4.58E+04 8.4E+04 6.24E+05 1.31E+06 1.45E+05 2.9E+05 1.62E+05 3.49E+05 1.55E+05 3.24E+05 8.28E+04 1.56E+05 8.79E+03 4.47E+03 5.77E+05 1.33E+06 1.46E+05 3.19E+05 4.01E+04 7.53E+04 5.3E+05 1.11E+06 9.47E+03 1.66E+04 6.73E+05 1.55E+06 3.54E+04 7.73E+04 Chenodeoxycholate 0 0 2.71E+04 5.99E+04 2.35E+04 3.42E+04 0 0 0 0 0 0 0 0 1.87E+04 1.45E+04 0 0 0 0 0 0 0 0 0 0 1.54E+04 2.97E+04 0 0 0 0 2E+04 2.49E+04 0 0 2.71E+04 4.43E+04 0 0 Choline phosphate 2.91E+04 1.48E+05 2.75E+04 1.02E+05 2.8E+04 7.37E+04 2.75E+04 7.96E+04 2.89E+04 7.22E+04 2.9E+04 1.12E+05 2.64E+04 9.62E+04 2.57E+04 7.45E+04 2.83E+04 1.08E+05 3E+04 1.43E+05 2.79E+04 8.8E+04 2.5E+04 4.86E+04 2.64E+04 1.32E+05 2.6E+04 1.01E+05 2.52E+04 8.26E+04 2.71E+04 1.31E+05 2.83E+04 1.2E+05 3.06E+04 8.55E+04 2.58E+04 1.06E+05 2.82E+04 1.37E+05 cis-1,2-Dihydro-3-ethylcatechol 6.65E+03 6.23E+03 6.87E+03 2.31E+03 4.97E+03 3.57E+03 7.04E+03 5.21E+03 7.78E+03 3.52E+03 5.86E+03 1.08E+04 9.35E+03 9.64E+03 6.95E+03 5E+03 5.81E+03 8.62E+03 6.91E+03 5.47E+03 5.83E+03 6.34E+03 5.7E+03 2.67E+03 4.59E+03 5.34E+03 7.48E+03 4.15E+03 5.74E+03 7.35E+03 5.03E+03 5.15E+03 3.19E+03 3.45E+03 5.43E+03 7.51E+03 6.16E+03 1.2E+03 5.77E+03 5.03E+03 cis-2-Carboxycyclohexyl-acetic acid 1.96E+04 8.27E+04 2.18E+04 7.31E+04 1.91E+04 6.55E+04 2E+04 1.18E+05 2.28E+04 7.8E+04 2.26E+04 6.21E+04 2.67E+04 7.81E+04 2.15E+04 4.41E+04 2.38E+04 9.53E+04 2.25E+04 8.86E+04 2.19E+04 6.97E+04 1.93E+04 1.05E+05 1.91E+04 6.67E+04 1.7E+04 8.56E+04 2.31E+04 4.18E+04 2.09E+04 9.22E+04 2.04E+04 4.99E+04 2.18E+04 1.35E+05 2.42E+04 6.12E+04 2.16E+04 8.24E+04 CITRATE 1.05E+05 3.56E+05 3.81E+05 1.29E+06 2.25E+05 7.85E+05 1.41E+05 4.62E+05 1.19E+05 4.32E+05 6.82E+04 1.94E+05 8.19E+04 2.7E+05 1.01E+05 3.67E+05 1.16E+05 4.08E+05 1.01E+05 3.28E+05 5.94E+04 1.9E+05 8.58E+04 2.84E+05 7.55E+04 2.44E+05 2.12E+05 7.04E+05 4.21E+04 1.49E+05 1.2E+05 4.09E+05 9.48E+04 3.21E+05 5.34E+04 1.67E+05 3.28E+05 1.2E+06 5.32E+04 1.64E+05 Citrate 4.03E+03 1.36E+03 8.84E+03 9.05E+03 3.57E+03 4.81E+03 4.47E+03 2.33E+03 2.23E+03 829 2.42E+03 884 4.5E+03 2.92E+03 3.12E+03 1.13E+03 2.62E+03 993 4.36E+03 2.52E+03 4.56E+03 1.6E+03 2.76E+03 977 4.63E+03 1.57E+03 3.95E+03 1.85E+03 1.94E+03 732 2.89E+03 1.06E+03 4.15E+03 4.36E+03 2.97E+03 1.06E+03 8.44E+03 5.1E+03 3.63E+03 1.34E+03 Coenzyme B 4.6E+05 1.09E+06 4.84E+05 1.11E+06 5.1E+05 1.18E+06 4.31E+05 1.04E+06 4.76E+05 1.04E+06 5.12E+05 1.14E+06 4.87E+05 1.15E+06 4.77E+05 1.06E+06 4.69E+05 1.08E+06 5.12E+05 1.13E+06 4.92E+05 1.14E+06 4.49E+05 9.95E+05 4.56E+05 1.03E+06 4.68E+05 1.05E+06 4.38E+05 1.03E+06 4.98E+05 1.14E+06 4.34E+05 9.53E+05 4.58E+05 1.06E+06 4.28E+05 9.65E+05 4.73E+05 1.04E+06 Coniferyl alcohol_1 1.44E+06 5.53E+06 1.51E+06 7.17E+06 1.49E+06 7.28E+06 1.39E+06 6.94E+06 1.51E+06 7.08E+06 1.48E+06 7.15E+06 1.37E+06 6.88E+06 1.43E+06 6.82E+06 1.36E+06 6.53E+06 1.41E+06 6.75E+06 1.29E+06 6.48E+06 1.34E+06 6.5E+06 1.28E+06 6.37E+06 1.35E+06 6.59E+06 1.31E+06 6.39E+06 1.36E+06 6.61E+06 1.46E+06 7.14E+06 1.46E+06 6.92E+06 1.4E+06 7E+06 1.46E+06 7.14E+06 Coniferyl alcohol_2 3.21E+05 1.56E+06 3.28E+05 1.91E+06 3.26E+05 1.58E+06 2.97E+05 1.54E+06 3.18E+05 1.8E+06 3.41E+05 1.75E+06 3.1E+05 1.9E+06 3.14E+05 1.93E+06 3.05E+05 1.23E+06 2.93E+05 1.77E+06 2.98E+05 1.91E+06 2.8E+05 1.49E+06 2.97E+05 1.55E+06 2.93E+05 1.33E+06 2.75E+05 1.67E+06 2.83E+05 1.81E+06 3.37E+05 2.07E+06 3.3E+05 1.68E+06 3.4E+05 1.96E+06 3.31E+05 1.71E+06 Coniferyl alcohol_3 4.12E+04 1.43E+05 4.08E+04 2.07E+05 4.53E+04 1.65E+05 4.16E+04 1.75E+05 4.71E+04 1.81E+05 4.47E+04 1.56E+05 3.82E+04 1.47E+05 4.23E+04 1.45E+05 4E+04 1.62E+05 3.49E+04 1.39E+05 3.72E+04 1.37E+05 4.36E+04 1.55E+05 4.52E+04 1.43E+05 3.57E+04 1.31E+05 3.9E+04 1.68E+05 4.46E+04 1.53E+05 4.84E+04 1.71E+05 4.42E+04 1.78E+05 3.9E+04 1.72E+05 4.47E+04 1.92E+05 Cortol 2.11E+03 825 1.92E+03 390 2.13E+03 431 2.34E+03 946 2.04E+03 826 2.85E+03 1.11E+03 2.67E+03 1.1E+03 2.44E+03 1.8E+03 2.55E+03 1.9E+03 2.22E+03 456 2.52E+03 1.04E+03 2E+03 822 2.67E+03 1.43E+03 2.07E+03 1.45E+03 2.11E+03 2.83E+03 2.14E+03 2.01E+03 1.74E+03 696 2.23E+03 1.48E+03 2E+03 800 2.61E+03 1.9E+03 Creatine 6.36E+04 1.31E+05 9.34E+04 1.93E+05 6.8E+04 1.56E+05 7.44E+04 1.53E+05 6.61E+04 1.59E+05 8.38E+04 1.76E+05 6.93E+04 1.54E+05 5.28E+04 1.26E+05 7.03E+04 1.45E+05 6.46E+04 1.41E+05 5.81E+04 1.16E+05 5.48E+04 1.27E+05 5.85E+04 1.25E+05 7.96E+04 1.84E+05 5.35E+04 1.25E+05 6.21E+04 1.41E+05 7.51E+04 1.69E+05 5.64E+04 1.28E+05 1.01E+05 2.57E+05 6.67E+04 1.4E+05 Cucurbic acid 2.15E+04 4.78E+04 2.5E+04 5.54E+04 1.98E+04 3.19E+04 2.38E+04 7.64E+04 2.39E+04 6.81E+04 2.1E+04 3.55E+04 2.02E+04 9.26E+04 1.86E+04 4.4E+04 2.28E+04 1.08E+05 2.33E+04 2.77E+04 2.15E+04 7.04E+04 2.03E+04 4.72E+04 2.04E+04 5.2E+04 2.38E+04 7.45E+04 2.39E+04 9.81E+04 2.1E+04 7.1E+04 1.97E+04 6.45E+04 1.81E+04 5.96E+04 2.37E+04 1.02E+05 2.02E+04 9.46E+04 Cyclic GMP-AMP 9.64E+04 9.63E+05 1.03E+05 4.67E+05 1.02E+05 4.97E+05 7.65E+04 4.04E+05 9.94E+04 6.69E+05 9.34E+04 7.16E+05 9.73E+04 8.12E+05 1E+05 5.38E+05 1.02E+05 4.6E+05 9.68E+04 4.87E+05 1.02E+05 8.87E+05 9.6E+04 6.44E+05 9.93E+04 4.65E+05 9.38E+04 4.24E+05 9.63E+04 5.8E+05 9.01E+04 4.29E+05 9.23E+04 4.8E+05 8.5E+04 5.34E+05 9.44E+04 8.94E+05 1.03E+05 5.59E+05 Cyclopiazonic acid 2.46E+06 6.66E+06 7.98E+05 2.03E+06 7.66E+05 1.96E+06 2.01E+06 5.61E+06 2.05E+06 5.34E+06 2.67E+06 7.54E+06 1.98E+06 5.4E+06 8.7E+05 2.33E+06 1.82E+06 5.08E+06 2.38E+06 6.59E+06 2.09E+06 6.08E+06 1.85E+06 5.19E+06 2.19E+06 6.11E+06 7.7E+05 1.98E+06 2.18E+06 5.98E+06 2.31E+06 6.26E+06 8.34E+05 2.26E+06 1.97E+06 5.45E+06 8.03E+05 2.11E+06 2.85E+06 8.08E+06 Cytidine 2.44E+04 1.05E+04 2.51E+04 7.48E+03 1.19E+04 7.37E+03 1.97E+04 3.28E+03 1.02E+04 1.68E+03 1.28E+04 2.06E+03 1.3E+04 2.12E+03 8.34E+03 2.76E+03 1.39E+04 2.25E+03 1.36E+04 1.29E+04 9.28E+03 3.08E+03 2.87E+04 8.94E+03 2.11E+04 1.03E+04 4.97E+04 4.42E+04 1.32E+04 4.31E+03 2.16E+04 1.37E+04 1.58E+04 2.29E+04 1.31E+04 2.13E+03 4.16E+04 8.02E+04 7.32E+03 3.4E+03 D-2-Hydroxyisocaproate 3.42E+04 2.18E+05 7.37E+04 2.46E+05 5.32E+04 1.9E+05 3.59E+04 2.09E+05 3.79E+04 2.38E+05 3.81E+04 9.23E+04 3.03E+04 2.24E+05 3.3E+04 1.84E+05 2.96E+04 1.53E+05 3.01E+04 3.72E+05 3.21E+04 2.89E+05 3.16E+04 1.23E+05 2.82E+04 2.4E+05 5.3E+04 2.51E+05 3.16E+04 1.58E+05 3.38E+04 7.68E+04 3.19E+04 8.5E+04 3.4E+04 2.71E+05 1.02E+05 4.78E+05 3.66E+04 1.76E+05 D-Arabinono-1,4-lactone 4.96E+05 4.67E+06 3.3E+05 2.85E+06 3.39E+05 3.05E+06 5.04E+05 4.6E+06 5.3E+05 4.46E+06 5.47E+05 4.77E+06 5.68E+05 5.22E+06 3.51E+05 2.99E+06 4.94E+05 4.24E+06 5.13E+05 4.31E+06 4.93E+05 4.25E+06 4.26E+05 3.56E+06 4.25E+05 3.64E+06 2.78E+05 2.36E+06 5.71E+05 4.87E+06 4.96E+05 4.28E+06 3.92E+05 3.38E+06 6.81E+05 5.48E+06 3.25E+05 2.76E+06 5.2E+05 4.38E+06 Dehydroepiandrosterone sulfate 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Dehydrovomifoliol 1.04E+04 4.77E+03 9.01E+03 8.67E+03 9.69E+03 1.09E+04 8.95E+03 1.23E+04 9.03E+03 6.67E+03 9.58E+03 7.13E+03 9.73E+03 2.03E+04 1.19E+04 2E+04 8.68E+03 1.53E+04 8.16E+03 7.74E+03 7.89E+03 3.55E+03 8.65E+03 2.08E+04 9.65E+03 2.17E+04 9.57E+03 1.68E+04 1.02E+04 6.45E+03 8.74E+03 1.89E+04 9.54E+03 1.58E+04 8.93E+03 1.27E+04 1E+04 1.53E+04 8.91E+03 2.21E+04 D-Glucono-1,5-lactone 4.75E+05 3.58E+06 2.75E+05 1.1E+06 3.91E+05 2.24E+06 4.48E+05 3.47E+06 4.24E+05 2.23E+06 4.79E+05 3.97E+06 4.61E+05 3.89E+06 5E+05 4.03E+06 4.68E+05 2.33E+06 4.55E+05 4.38E+06 4.73E+05 4.6E+06 4.75E+05 2.12E+06 4.99E+05 1.22E+06 4.31E+05 2.42E+06 5.12E+05 4.58E+06 5.43E+05 4.75E+06 4.41E+05 3.23E+06 4.59E+05 2.16E+06 2.42E+05 7.72E+05 4.84E+05 3.5E+06 Dibutyl adipate 9.17E+04 2.57E+05 9.9E+04 2.67E+05 8.73E+04 2.35E+05 9.2E+04 2.78E+05 8.9E+04 2.42E+05 8.5E+04 2.41E+05 8.79E+04 2.77E+05 9.28E+04 2.9E+05 8.47E+04 2.75E+05 9.29E+04 2.72E+05 9.19E+04 2.81E+05 8.24E+04 2.47E+05 8.52E+04 2.37E+05 8.35E+04 2.46E+05 8.87E+04 2.53E+05 8.8E+04 2.78E+05 8.11E+04 2.19E+05 7.47E+04 2.28E+05 8.69E+04 2.36E+05 8.21E+04 2.22E+05 Diethyl 2-methyl-3-oxosuccinate 4.68E+04 3.11E+05 5.02E+04 2.06E+05 4.32E+04 1.55E+05 4.41E+04 2.31E+05 4.77E+04 3.63E+05 4.84E+04 3.25E+05 5.41E+04 1.87E+05 4.5E+04 2.81E+05 4.9E+04 3.42E+05 4.68E+04 3.27E+05 4.35E+04 3.32E+05 4.24E+04 3.07E+05 4.02E+04 2.15E+05 4.28E+04 3.22E+05 4.4E+04 2.29E+05 4.21E+04 2.52E+05 4.52E+04 3.13E+05 4.28E+04 2.33E+05 4.42E+04 3.71E+05 4.4E+04 3.66E+05 Dihydrolipoate 1.6E+06 1.19E+07 3.36E+05 1.31E+06 7.71E+05 5.23E+06 1.24E+06 9.59E+06 1.21E+06 8.72E+06 1.41E+06 1.1E+07 1.38E+06 1.05E+07 1.28E+06 9.95E+06 1.56E+06 1.12E+07 1.65E+06 1.23E+07 1.56E+06 1.18E+07 1.01E+06 7.98E+06 1.39E+06 1.04E+07 6.65E+05 4.4E+06 1.49E+06 1.14E+07 1.49E+06 1.09E+07 1.24E+06 9.88E+06 1.63E+06 1.23E+07 3.58E+05 1.73E+06 1.4E+06 1.06E+07 Disulfiram 1.91E+05 1.2E+06 3.04E+05 1.93E+06 3.13E+05 2.05E+06 9.01E+04 5.3E+05 9.39E+04 5.54E+05 1.27E+05 6.88E+05 1.01E+05 5.95E+05 2.97E+05 1.83E+06 2E+05 1.26E+06 2.19E+05 1.46E+06 2.33E+05 1.45E+06 1.45E+05 8.98E+05 3.96E+04 1.9E+05 2.82E+05 1.76E+06 2.11E+05 1.33E+06 9.45E+04 5.59E+05 2.3E+05 1.5E+06 3.24E+04 1.07E+05 2.96E+05 2E+06 1.06E+05 6.41E+05 Dithranol 1.37E+03 547 1.46E+03 584 1.19E+03 475 1.47E+03 284 0 0 1.7E+03 667 1.69E+03 683 1.17E+03 474 1.17E+03 477 1.58E+03 634 1.2E+03 494 1.13E+03 462 0 0 1.83E+03 737 1.63E+03 665 1.06E+03 435 1.89E+03 740 1.6E+03 616 1.39E+03 535 0 0 Dodecanedioic acid 5.34E+05 1.35E+06 5.26E+05 1.34E+06 4.97E+05 1.32E+06 5.15E+05 1.33E+06 5.29E+05 1.38E+06 5.25E+05 1.36E+06 5.33E+05 1.39E+06 5.19E+05 1.38E+06 5.32E+05 1.37E+06 5E+05 1.37E+06 5.44E+05 1.42E+06 5.33E+05 1.4E+06 5.26E+05 1.36E+06 5.11E+05 1.34E+06 4.96E+05 1.31E+06 5.12E+05 1.32E+06 4.98E+05 1.28E+06 5.23E+05 1.28E+06 5.18E+05 1.3E+06 5.05E+05 1.31E+06 D-Ribose 1.87E+05 7.13E+05 6.35E+04 2.55E+05 1.13E+05 2.49E+05 1.48E+05 5.52E+05 1.27E+05 4.2E+05 1.71E+05 6.7E+05 1.62E+05 2.93E+05 2.12E+05 8.89E+05 1.83E+05 6.86E+05 2.14E+05 8.88E+05 2.18E+05 7.28E+05 1.57E+05 2.31E+05 1.87E+05 7.56E+05 9.38E+04 3.26E+05 2.02E+05 7.81E+05 2.01E+05 7.39E+05 2.04E+05 8.42E+05 1.71E+05 6.43E+05 7.12E+04 2.39E+05 1.66E+05 6.29E+05 D-Xylonate_1 1.42E+06 4.22E+06 1.45E+06 3.81E+06 1.75E+06 5.22E+06 1.87E+06 5.08E+06 1.63E+06 4.41E+06 2.48E+06 6.49E+06 1.89E+06 5.25E+06 2.03E+06 5.93E+06 1.55E+06 4.27E+06 2.06E+06 5.76E+06 2.15E+06 5.79E+06 1.4E+06 4.1E+06 2.37E+06 6.24E+06 1.63E+06 4.64E+06 1.81E+06 4.98E+06 2.12E+06 5.82E+06 2.44E+06 6.54E+06 1.83E+06 4.97E+06 1.08E+06 3.15E+06 2.09E+06 5.93E+06 D-Xylonate_2 1.74E+05 4.87E+05 1.74E+05 4.79E+05 1.58E+05 4.63E+05 1.6E+05 4.44E+05 1.71E+05 4.64E+05 1.57E+05 4.54E+05 1.74E+05 4.82E+05 1.61E+05 4.58E+05 1.87E+05 4.91E+05 1.73E+05 4.74E+05 1.67E+05 4.67E+05 1.66E+05 4.75E+05 1.93E+05 5.38E+05 1.62E+05 4.71E+05 1.69E+05 4.8E+05 1.95E+05 5.14E+05 1.46E+05 4.24E+05 1.53E+05 4.42E+05 1.46E+05 4.4E+05 1.57E+05 4.51E+05 D-Xylonate_3 3.35E+04 1.33E+05 4.04E+04 1.58E+05 3.4E+04 1.43E+05 3.11E+04 1.2E+05 3.41E+04 1.64E+05 3.01E+04 1.46E+05 3.79E+04 1.03E+05 3.26E+04 1.28E+05 3.45E+04 1.41E+05 3.79E+04 2.62E+05 3.22E+04 2.59E+05 3.28E+04 1.09E+05 4.17E+04 1.57E+05 3.2E+04 1.76E+05 3.65E+04 2.14E+05 4.26E+04 1.96E+05 3.34E+04 1.85E+05 3.51E+04 1.26E+05 2.97E+04 1.29E+05 3.51E+04 1.62E+05 Enhydrin_1 3.16E+04 6.72E+04 1.06E+04 1.74E+04 9.55E+03 1.55E+04 6.4E+04 1.69E+05 3.72E+04 8.9E+04 1.61E+04 3.52E+04 3.16E+04 6.82E+04 9.07E+03 1.88E+04 9.72E+03 1.59E+04 9.9E+03 2.26E+04 2.26E+04 5.27E+04 2.25E+04 4.2E+04 9.89E+03 1.42E+04 8.02E+03 1.8E+04 2.63E+04 6.12E+04 2.01E+04 4.13E+04 7.89E+03 1.09E+04 6.33E+03 1.09E+04 9.85E+03 1.21E+04 1.34E+04 2.62E+04 Enhydrin_2 8.3E+03 1.05E+04 8.99E+03 1.09E+04 6.79E+03 3.59E+03 1.07E+04 1.72E+04 6.08E+03 5.92E+03 6.36E+03 6.26E+03 1.11E+04 3.45E+03 9.15E+03 1.31E+04 5.79E+03 8.64E+03 6.92E+03 1.28E+04 7.71E+03 1.54E+04 5.1E+03 3.78E+03 6.25E+03 4.18E+03 6.64E+03 5.15E+03 6.18E+03 1.2E+04 6.83E+03 5.23E+03 2.45E+03 3.45E+03 3.07E+03 597 7.31E+03 6.15E+03 5.81E+03 8.06E+03 Ethyl (R)-3-hydroxyhexanoate_1 1.11E+05 4.7E+05 1.09E+05 5.23E+05 1.03E+05 4.91E+05 1.09E+05 4.59E+05 1.13E+05 4.91E+05 9.82E+04 4.56E+05 1.14E+05 5.22E+05 1.03E+05 5.03E+05 1.07E+05 4.67E+05 1.14E+05 4.79E+05 1.11E+05 4.9E+05 1.02E+05 5.02E+05 1.01E+05 4.43E+05 1.05E+05 5.3E+05 1.07E+05 4.59E+05 9.89E+04 4.53E+05 1.05E+05 4.44E+05 1.1E+05 4.62E+05 1.08E+05 4.99E+05 1.15E+05 5.29E+05 Ethyl (R)-3-hydroxyhexanoate_2 6.92E+04 2.17E+05 7.76E+04 2.29E+05 8.35E+04 1.22E+05 7.43E+04 2.32E+05 7.54E+04 2.15E+05 7.27E+04 2.24E+05 7.4E+04 2.29E+05 7.56E+04 2.22E+05 7.17E+04 2.37E+05 7.73E+04 2.09E+05 6.74E+04 1.99E+05 6.9E+04 2.27E+05 6.44E+04 2.32E+05 7.1E+04 2.21E+05 7.05E+04 2.01E+05 7.02E+04 2.17E+05 7.46E+04 2.14E+05 6.84E+04 2.26E+05 7.87E+04 2.41E+05 8.22E+04 2.19E+05 Ethyl 3-(N-butylacetamido)propionate 1.5E+05 3.07E+05 1.48E+05 3.18E+05 1.2E+05 2.89E+05 1.31E+05 2.83E+05 1.18E+05 2.62E+05 1.22E+05 2.88E+05 1.21E+05 2.71E+05 1.24E+05 2.84E+05 1.21E+05 2.75E+05 1.38E+05 3.21E+05 1.31E+05 2.87E+05 1.34E+05 2.83E+05 1.22E+05 2.66E+05 1.18E+05 2.59E+05 1.3E+05 2.78E+05 1.3E+05 2.87E+05 1.15E+05 2.49E+05 1.18E+05 2.5E+05 1.23E+05 2.74E+05 1.29E+05 2.86E+05 Ethyl(E,Z)-decadienoate 5.74E+04 1.66E+05 5.74E+04 1.43E+05 5.46E+04 1.48E+05 5.19E+04 1.53E+05 5.31E+04 1.57E+05 5.41E+04 1.6E+05 5.39E+04 1.56E+05 5.69E+04 1.54E+05 6.45E+04 1.5E+05 5.74E+04 1.56E+05 6.67E+04 1.5E+05 5.04E+04 1.41E+05 5.21E+04 1.46E+05 5.49E+04 1.41E+05 5.88E+04 1.45E+05 5.42E+04 1.43E+05 5.43E+04 1.5E+05 5.21E+04 1.45E+05 6.27E+04 1.54E+05 5.82E+04 1.48E+05 Euparotin acetate_1 1.36E+04 2.38E+04 1.01E+04 2.07E+04 7.82E+03 1.83E+04 1.27E+04 1.58E+04 7.18E+03 1.37E+04 8.15E+03 1.37E+04 1.81E+04 3.46E+04 9.61E+03 4.1E+03 7.85E+03 1.01E+04 9.29E+03 1.85E+04 1.34E+04 2.57E+04 7.86E+03 1.31E+04 8.36E+03 1.13E+04 1.25E+04 1.69E+04 1.01E+04 9.46E+03 7.71E+03 1.47E+04 5.68E+03 7.38E+03 9.65E+03 1.68E+04 9.96E+03 1.18E+04 1.06E+04 1.11E+04 Euparotin acetate_2 1.05E+04 4.19E+03 5.4E+03 1.07E+03 2.51E+03 1.86E+03 1.63E+04 3.33E+04 1.08E+04 1.89E+04 3.08E+03 1.8E+03 1.03E+04 1.38E+04 3.1E+03 3.66E+03 2.34E+03 1.6E+03 2.37E+03 2.85E+03 6.32E+03 3.77E+03 9.05E+03 7.09E+03 2.63E+03 1.06E+03 4.71E+03 945 7.58E+03 6.38E+03 6.32E+03 1.04E+04 1.73E+03 670 2.28E+03 885 3.03E+03 586 2.47E+03 968 Fagomine 6.43E+03 6.19E+03 8.47E+03 3.89E+03 7.92E+03 5.12E+03 8.38E+03 1.4E+03 7.32E+03 4.37E+03 6.19E+03 3.03E+03 1.87E+04 5.96E+03 8.62E+03 2.83E+03 1.31E+04 4.2E+03 1.38E+04 4.41E+03 1.3E+04 1.21E+04 5.78E+03 1.97E+03 1.39E+04 4.45E+03 2.71E+03 1.02E+03 5.53E+03 1.31E+04 1.39E+04 1.13E+04 9.6E+03 3.11E+03 6.84E+03 1.16E+03 1.1E+04 3.59E+03 6.44E+03 2.19E+03 Fenamiphos 8.48E+03 7.54E+03 1.19E+04 1.36E+04 6.93E+03 1.17E+03 7.96E+03 9.34E+03 9.56E+03 5.17E+03 1.62E+04 1.73E+04 8.84E+03 1.49E+03 8.24E+03 3.68E+03 8.16E+03 7E+03 9.53E+03 3.16E+03 7.6E+03 4.15E+03 1.77E+04 1.13E+04 9.67E+03 8.91E+03 3.22E+04 4.65E+04 6.69E+03 2.24E+03 6.86E+03 1.14E+03 1.95E+04 2.04E+04 9.23E+03 6.51E+03 2.07E+04 3.41E+04 7.46E+03 2.54E+03 Ferimzone 1.34E+05 3.69E+05 1.48E+05 3.82E+05 1.32E+05 3.57E+05 1.32E+05 3.59E+05 1.25E+05 3.77E+05 1.23E+05 3.54E+05 1.43E+05 3.89E+05 1.39E+05 4.05E+05 1.55E+05 4.28E+05 1.46E+05 3.77E+05 1.46E+05 3.79E+05 1.35E+05 4.06E+05 1.29E+05 3.58E+05 1.4E+05 4.01E+05 1.3E+05 3.76E+05 1.52E+05 4.02E+05 1.17E+05 3.83E+05 1.25E+05 3.18E+05 1.32E+05 3.4E+05 1.18E+05 3.2E+05 Ferrous lactate_1 1.92E+05 5.9E+05 5.22E+05 2.17E+06 4.74E+05 7.86E+05 3.1E+05 8.98E+05 3.25E+05 1.13E+06 2.45E+05 7.14E+05 2.29E+05 7.42E+05 1.89E+05 6.06E+05 1.71E+05 5.61E+05 1.03E+05 3.43E+05 6.27E+04 1.08E+05 2.27E+05 7.36E+05 1.96E+05 6.84E+05 4.16E+05 1.59E+06 9.96E+04 2.87E+05 1.76E+05 5.75E+05 2.16E+05 7.05E+05 1.74E+05 5.53E+05 5.49E+05 2.33E+06 1.97E+05 5.6E+05 Ferrous lactate_2 8.33E+04 1.19E+05 9.56E+04 3.31E+05 8.05E+04 1.96E+05 8.28E+04 1.14E+05 8.54E+04 9.57E+04 6.88E+04 3.08E+04 8.2E+04 1.33E+05 7.48E+04 3.16E+04 6.36E+04 1.52E+05 6.68E+04 1.19E+05 6.91E+04 1.47E+05 5.74E+04 1.8E+05 6.22E+04 1.6E+05 7.38E+04 1.28E+05 6.37E+04 8.19E+04 4.85E+04 5.17E+04 8.2E+04 1.38E+05 6.53E+04 1.53E+05 7.68E+04 4.98E+05 7.5E+04 5.46E+04 Furmecyclox 6.88E+05 1.97E+06 7.29E+05 2.06E+06 6.08E+05 1.77E+06 6.26E+05 1.8E+06 6.47E+05 1.86E+06 6.57E+05 1.86E+06 6.97E+05 2E+06 7.26E+05 2.08E+06 7.07E+05 2.04E+06 6.63E+05 1.9E+06 7.22E+05 2.07E+06 7.3E+05 2.11E+06 6.95E+05 2E+06 6.82E+05 2E+06 7.19E+05 2.03E+06 7.18E+05 2.08E+06 5.8E+05 1.67E+06 5.74E+05 1.67E+06 6.2E+05 1.79E+06 5.88E+05 1.67E+06 Gemfibrozil 2.94E+05 8.41E+05 2.67E+05 8.09E+05 2.72E+05 8.03E+05 2.66E+05 7.99E+05 2.86E+05 8.29E+05 2.63E+05 8.21E+05 3.13E+05 9.18E+05 2.88E+05 8.6E+05 2.88E+05 8.32E+05 2.88E+05 8.64E+05 2.73E+05 8.11E+05 2.84E+05 8.34E+05 2.71E+05 8.29E+05 2.7E+05 8.2E+05 2.85E+05 8.38E+05 2.88E+05 8.43E+05 2.62E+05 7.37E+05 2.67E+05 7.74E+05 2.49E+05 7.68E+05 2.59E+05 7.6E+05 GLUCONIC ACID 4.91E+05 1.58E+06 1.47E+05 6.27E+05 3.54E+05 1.1E+06 4.66E+05 1.46E+06 2.83E+05 6.75E+05 3.68E+05 1.14E+06 3.84E+05 1.14E+06 7.99E+05 2.25E+06 2.9E+05 8.55E+05 5E+05 1.68E+06 4.52E+05 1.53E+06 2.86E+05 8.53E+05 4.36E+05 1.48E+06 2.62E+05 8.87E+05 4.01E+05 1.2E+06 5.19E+05 1.69E+06 6.81E+05 2.15E+06 3.58E+05 1.12E+06 1.41E+05 5.39E+05 3.48E+05 1.14E+06 Glucose/Fructose [M+Cl]- 1.7E+08 5.17E+08 5.37E+07 1.52E+08 1.04E+08 3.05E+08 1.49E+08 4.56E+08 1.42E+08 4.2E+08 1.66E+08 4.97E+08 1.6E+08 4.85E+08 1.61E+08 4.82E+08 1.6E+08 4.9E+08 1.76E+08 5.33E+08 1.66E+08 5.24E+08 1.39E+08 4.2E+08 1.53E+08 4.57E+08 9.79E+07 2.88E+08 1.58E+08 5.01E+08 1.58E+08 4.82E+08 1.53E+08 4.53E+08 1.72E+08 4.97E+08 6.02E+07 1.71E+08 1.57E+08 4.82E+08 Glutamine 7.45E+07 1.94E+08 7.05E+07 1.89E+08 6.61E+07 1.76E+08 7.45E+07 1.93E+08 7.17E+07 1.89E+08 7.88E+07 2.1E+08 7.46E+07 1.95E+08 5.07E+07 1.35E+08 7.17E+07 1.89E+08 7.58E+07 1.96E+08 7E+07 1.82E+08 6.55E+07 1.66E+08 8.38E+07 2.21E+08 5.98E+07 1.58E+08 7.03E+07 1.8E+08 6.72E+07 1.79E+08 5.08E+07 1.29E+08 8.62E+07 2.22E+08 7.57E+07 1.97E+08 8.08E+07 2.08E+08 Glutarate 2.75E+05 1.15E+06 5.79E+04 2.08E+05 1.39E+05 3.04E+05 2.24E+05 1.03E+06 1.82E+05 1.04E+06 2.31E+05 1.08E+06 2.29E+05 1E+06 2.69E+05 1.34E+06 2.56E+05 1.19E+06 2.75E+05 1.35E+06 2.73E+05 1.27E+06 1.88E+05 1.1E+06 2.19E+05 9.16E+05 1.28E+05 4.24E+05 2.96E+05 1.08E+06 2.68E+05 1.18E+06 2.31E+05 1.26E+06 2.52E+05 9.97E+05 5.32E+04 1.81E+05 2.19E+05 1.07E+06 Hippurate 2.84E+05 5.89E+05 2.84E+05 6.55E+05 2.93E+05 6.71E+05 2.7E+05 6.1E+05 2.81E+05 6.08E+05 2.88E+05 6.12E+05 2.85E+05 6.18E+05 2.89E+05 6.4E+05 2.73E+05 5.78E+05 2.76E+05 5.9E+05 2.58E+05 5.76E+05 2.05E+05 4.72E+05 2.29E+05 5.25E+05 2.6E+05 5.8E+05 2.54E+05 5.73E+05 2.81E+05 6.1E+05 2.82E+05 6.43E+05 2.67E+05 5.9E+05 3.35E+05 7.45E+05 2.65E+05 5.79E+05 Histidine 7.92E+06 1.22E+07 7.08E+06 1.27E+07 8.87E+06 1.33E+07 6.25E+06 1.09E+07 6.46E+06 1.07E+07 6.07E+06 1.02E+07 8.44E+06 1.24E+07 7.26E+06 1.12E+07 7.3E+06 1.12E+07 6.15E+06 1.06E+07 6.7E+06 1.06E+07 7.03E+06 1.04E+07 7.14E+06 1.08E+07 5.64E+06 9.43E+06 7.09E+06 1.08E+07 5.88E+06 9.51E+06 7.57E+06 1.17E+07 6.92E+06 1.18E+07 8.61E+06 1.5E+07 7.55E+06 1.14E+07 Hydrocortisone caproate 0 0 1.25E+04 8.67E+03 1.03E+04 1.61E+04 0 0 0 0 0 0 0 0 9.25E+03 5.35E+03 0 0 0 0 0 0 1.37E+03 563 0 0 6.29E+03 7.56E+03 0 0 0 0 6.99E+03 5.24E+03 0 0 1.05E+04 1.42E+04 0 0 Imazosulfuron 8.39E+05 4.68E+06 8.38E+05 4.9E+06 8.61E+05 4.87E+06 8.22E+05 4.96E+06 8.29E+05 4.94E+06 8.07E+05 4.89E+06 8.05E+05 4.96E+06 7.86E+05 4.59E+06 8.14E+05 4.88E+06 7.68E+05 4.63E+06 7.79E+05 4.94E+06 7.61E+05 4.53E+06 7.65E+05 4.63E+06 7.78E+05 4.62E+06 7.72E+05 4.52E+06 7.69E+05 4.44E+06 7.59E+05 4.72E+06 7.92E+05 4.99E+06 8.05E+05 4.9E+06 8.27E+05 4.86E+06 IMP 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.75E+03 663 0 0 0 0 0 0 0 0 0 0 0 0 Inosine 4.18E+05 8.68E+05 7.56E+05 1.67E+06 5.27E+05 1.2E+06 3.03E+05 6.45E+05 3.11E+05 6.29E+05 2.46E+05 5.65E+05 8.45E+04 1.99E+05 4.24E+05 9.44E+05 3.39E+05 7.51E+05 3.68E+05 7.74E+05 3.19E+05 6.82E+05 3.16E+05 6.84E+05 5.8E+05 1.31E+06 5.6E+05 1.23E+06 1.89E+05 4.13E+05 2.67E+05 5.65E+05 4.46E+05 9.52E+05 2.86E+05 6.75E+05 7.95E+05 1.73E+06 2.34E+05 4.97E+05 Ketoprofen 1.14E+04 6.35E+03 1.38E+04 1.43E+04 2.4E+04 3.99E+04 9.47E+03 3.14E+03 5.25E+03 1.79E+03 8.64E+03 2.89E+03 0 0 3E+04 5.24E+04 0 0 9.99E+03 5.32E+03 6.43E+03 2.17E+03 1.26E+04 4.16E+03 1.19E+04 3.93E+03 2.71E+04 5.37E+04 1.02E+04 3.4E+03 1.27E+04 4.2E+03 3.05E+04 5.43E+04 9.15E+03 5.85E+03 1.28E+04 3.39E+03 9.51E+03 3.16E+03 L-Cysteate 4.29E+05 1.1E+06 4.65E+05 1.26E+06 4.55E+05 1.3E+06 3.8E+05 1.09E+06 4.75E+05 1.34E+06 4.12E+05 1.25E+06 4.07E+05 1.14E+06 4.11E+05 1.28E+06 5.19E+05 1.62E+06 3.94E+05 1.1E+06 3.47E+05 1.01E+06 4.44E+05 1.19E+06 4.06E+05 1.03E+06 4.33E+05 1.19E+06 3.41E+05 1.04E+06 3.92E+05 1.11E+06 5.5E+05 1.62E+06 3.46E+05 9.49E+05 4.67E+05 1.34E+06 4.9E+05 1.4E+06 Levetiracetam_1 1.94E+05 5.22E+05 2.58E+05 6.92E+05 6.47E+05 1.79E+06 1.89E+05 4.75E+05 2.08E+05 5.02E+05 1.96E+05 5.43E+05 2.07E+05 5.57E+05 2.19E+05 5.57E+05 2.75E+05 7.26E+05 2.74E+05 7.5E+05 2.79E+05 6.86E+05 1.79E+05 4.61E+05 1.83E+05 4.71E+05 2.56E+05 6.78E+05 2.51E+05 6.24E+05 1.86E+05 5.04E+05 2.11E+05 5.38E+05 2.27E+05 5.97E+05 2.79E+05 7.47E+05 2.49E+05 6.08E+05 Levetiracetam_2 5.58E+04 1.73E+05 6.81E+04 1.99E+05 2.18E+05 6.31E+05 4.88E+04 1.3E+05 5.19E+04 1.56E+05 5.92E+04 1.67E+05 6.24E+04 1.68E+05 6.54E+04 1.77E+05 8.6E+04 2.49E+05 8.24E+04 2.3E+05 6.4E+04 1.98E+05 4.99E+04 1.55E+05 5.26E+04 1.57E+05 7.11E+04 2.05E+05 6.52E+04 1.9E+05 5.17E+04 1.63E+05 6.5E+04 1.71E+05 6.15E+04 1.75E+05 7.23E+04 2.13E+05 7.32E+04 1.95E+05 L-Glutamate_1 7.73E+05 1.91E+06 1.22E+07 2.97E+07 1.06E+07 2.62E+07 9.2E+05 2.16E+06 9.48E+05 2.35E+06 1.41E+06 3.45E+06 1.64E+06 4.06E+06 1.2E+07 3.05E+07 8.43E+05 1.9E+06 8.16E+05 1.82E+06 7.2E+05 1.68E+06 8.44E+05 1.98E+06 1.03E+06 2.46E+06 9.8E+06 2.43E+07 8.26E+05 1.75E+06 8.82E+05 2.09E+06 1.34E+07 3.32E+07 9.91E+05 2.53E+06 1.24E+07 2.97E+07 1.33E+06 3.15E+06 L-Glutamate_2 1.46E+05 4.93E+05 1.12E+05 4.27E+05 1.58E+05 5.49E+05 1.71E+05 6E+05 1.02E+05 3.43E+05 1.06E+05 3.76E+05 1.16E+05 4.09E+05 1.75E+05 6.85E+05 7.4E+04 2.92E+05 1.58E+05 4.9E+05 1.19E+05 4.27E+05 8.97E+04 3.13E+05 1.52E+05 5.49E+05 1.39E+05 4.86E+05 9.62E+04 3.44E+05 1.46E+05 5.64E+05 1.68E+05 5.84E+05 1.15E+05 3.95E+05 8.71E+04 3.35E+05 9.28E+04 3.35E+05 Lichenin 2.81E+06 2.22E+07 4.58E+05 2.52E+06 1.45E+06 9.86E+06 2.53E+06 1.84E+07 2.14E+06 1.63E+07 2.76E+06 2.06E+07 2.48E+06 1.92E+07 2.52E+06 1.88E+07 2.86E+06 2.04E+07 3.03E+06 2.24E+07 2.77E+06 2.2E+07 1.89E+06 1.47E+07 2.49E+06 1.83E+07 1.18E+06 8.34E+06 2.75E+06 2.12E+07 2.58E+06 1.96E+07 2.53E+06 1.94E+07 3.19E+06 2.34E+07 5.52E+05 3.76E+06 2.68E+06 2.04E+07 L-Leucine_1 6.48E+05 5.69E+06 6.49E+05 5.13E+06 6.09E+05 5.22E+06 6E+05 5.01E+06 5.74E+05 4.94E+06 5.97E+05 5.11E+06 6.49E+05 5.45E+06 6.03E+05 4.99E+06 6.24E+05 5.26E+06 6.43E+05 5.54E+06 6.45E+05 5.64E+06 5.17E+05 4.32E+06 5.91E+05 5E+06 5.67E+05 4.55E+06 6.59E+05 5.52E+06 6.32E+05 5.28E+06 5.76E+05 4.79E+06 6.72E+05 5.71E+06 6.8E+05 5.8E+06 5.44E+05 4.74E+06 L-Leucine_2 4.71E+05 5.1E+06 4.67E+05 4.69E+06 4.76E+05 4.65E+06 4.41E+05 4.52E+06 4.66E+05 4.54E+06 4.86E+05 4.82E+06 4.71E+05 5.06E+06 4.61E+05 4.56E+06 5.19E+05 4.91E+06 5.24E+05 5.15E+06 4.81E+05 5.03E+06 4.12E+05 3.88E+06 4.66E+05 4.55E+06 4.46E+05 4.21E+06 5.22E+05 5.25E+06 4.81E+05 4.87E+06 4.61E+05 4.49E+06 5.25E+05 5.27E+06 5.14E+05 5.06E+06 4.44E+05 4.33E+06 L-Methionine S-oxide 6.8E+06 1.53E+07 7.22E+06 1.86E+07 6.88E+06 1.8E+07 6.39E+06 1.49E+07 6.76E+06 1.51E+07 6.66E+06 1.56E+07 6.52E+06 1.52E+07 6.62E+06 1.68E+07 6.36E+06 1.42E+07 6.57E+06 1.47E+07 6.37E+06 1.47E+07 5.86E+06 1.33E+07 6.31E+06 1.48E+07 6.32E+06 1.67E+07 6.57E+06 1.45E+07 6.58E+06 1.51E+07 6.88E+06 1.77E+07 6.51E+06 1.47E+07 7.27E+06 1.86E+07 6.57E+06 1.55E+07 L-Phenylalanine 4.31E+06 1.7E+07 4.41E+06 1.65E+07 4.25E+06 1.65E+07 4.06E+06 1.53E+07 4.27E+06 1.57E+07 4.36E+06 1.69E+07 4.52E+06 1.62E+07 3.86E+06 1.57E+07 4.31E+06 1.59E+07 4.23E+06 1.66E+07 4.05E+06 1.59E+07 3.6E+06 1.33E+07 4.13E+06 1.54E+07 3.84E+06 1.48E+07 4.06E+06 1.59E+07 4.3E+06 1.64E+07 3.9E+06 1.51E+07 4.4E+06 1.63E+07 4.82E+06 1.83E+07 3.79E+06 1.46E+07 L-Pipecolate_1 8.75E+04 7.32E+05 1.05E+05 7.88E+05 2.39E+05 1.39E+06 7.84E+04 6.53E+05 9.75E+04 6.43E+05 8.7E+04 7.75E+05 9.6E+04 7.47E+05 8.69E+04 6.14E+05 1.09E+05 7.63E+05 1.08E+05 7.26E+05 1E+05 7.15E+05 8.09E+04 6.16E+05 8.35E+04 5.19E+05 9.25E+04 7.55E+05 9.19E+04 5.37E+05 8.94E+04 6.91E+05 8.27E+04 6.6E+05 8.85E+04 5.52E+05 1.07E+05 8.62E+05 9.42E+04 6.55E+05 L-Pipecolate_2 4.19E+05 1.37E+06 3.89E+05 9.77E+04 3.62E+05 5.2E+05 4.77E+05 8.11E+05 4.8E+05 4.83E+05 5.12E+05 1.51E+06 4.48E+05 6.02E+05 3.61E+05 9.78E+05 4.11E+05 1.08E+05 4.1E+05 9.74E+04 3.82E+05 3.97E+05 3.04E+05 1.15E+06 3.66E+05 4.64E+05 3.58E+05 5.94E+05 3.36E+05 1.14E+06 4.62E+05 5.22E+05 4.69E+05 5.99E+05 3.67E+05 8.96E+04 4.71E+05 6.28E+05 4.49E+05 5E+05 L-Tyrosine methyl ester 5.09E+06 1.62E+07 5.28E+06 1.65E+07 5.25E+06 1.65E+07 5.08E+06 1.64E+07 5.19E+06 1.63E+07 5.41E+06 1.69E+07 5.14E+06 1.65E+07 5.1E+06 1.61E+07 5.23E+06 1.66E+07 5.08E+06 1.63E+07 5.24E+06 1.66E+07 5.14E+06 1.64E+07 5.13E+06 1.63E+07 5.11E+06 1.64E+07 5.02E+06 1.62E+07 5.29E+06 1.65E+07 5.03E+06 1.57E+07 5.08E+06 1.59E+07 5.12E+06 1.64E+07 5.28E+06 1.66E+07 Malaoxon 2.91E+05 7.73E+05 7.09E+05 3.01E+06 6.3E+05 2.41E+06 3.66E+05 1.09E+06 4.72E+05 1.55E+06 2.96E+05 8.4E+05 3.48E+05 1.01E+06 2.66E+05 7.21E+05 2.6E+05 6.9E+05 1.38E+05 3.09E+05 5.9E+04 1.19E+05 3.61E+05 3.71E+05 2.8E+05 8.77E+05 5.91E+05 2.34E+06 1.34E+05 3.04E+05 2.97E+05 7.97E+05 2.53E+05 7.45E+05 2.24E+05 6.08E+05 6.67E+05 2.82E+06 2.12E+05 5.85E+05 MC-6063 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.96E+03 747 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Methicillin sodium 6.77E+05 2.35E+06 1.8E+05 6.96E+05 1.7E+05 6.13E+05 6.83E+05 2.29E+06 7.6E+05 2.41E+06 8.78E+05 2.93E+06 7.45E+05 2.44E+06 1.09E+05 3.87E+05 7.1E+05 2.29E+06 7.13E+05 2.33E+06 7.34E+05 2.39E+06 6.02E+05 1.95E+06 6.26E+05 2.16E+06 1.13E+05 3.79E+05 7.09E+05 2.3E+06 6.67E+05 2.18E+06 1.24E+05 4.03E+05 7.79E+05 2.6E+06 1.96E+05 7.13E+05 7.41E+05 2.5E+06 Methyl 2-diazoacetamidohexonate 6.94E+04 1.76E+05 7.53E+04 1.84E+05 7.51E+04 1.88E+05 6.73E+04 1.74E+05 6.13E+04 1.68E+05 7.03E+04 1.64E+05 6.57E+04 1.91E+05 6.45E+04 1.75E+05 7.33E+04 2.03E+05 6.74E+04 1.71E+05 7.02E+04 1.89E+05 7.23E+04 1.99E+05 6.75E+04 1.87E+05 6.7E+04 1.78E+05 6.14E+04 1.56E+05 6.61E+04 1.87E+05 6.05E+04 1.67E+05 6.39E+04 1.64E+05 6.95E+04 1.73E+05 6.51E+04 1.6E+05 MYO-INOSITOL 5.08E+06 2.77E+07 6.9E+05 5.25E+06 2.31E+06 1.29E+07 4.73E+06 2.39E+07 3.76E+06 2.07E+07 4.96E+06 2.61E+07 4.49E+06 2.44E+07 4.81E+06 2.64E+07 4.87E+06 2.57E+07 5.22E+06 2.84E+07 5.43E+06 2.9E+07 3.94E+06 2.16E+07 4.16E+06 2.38E+07 1.98E+06 1.22E+07 5.37E+06 2.82E+07 4.75E+06 2.62E+07 5.38E+06 2.73E+07 5.56E+06 2.79E+07 8.3E+05 6.19E+06 4.72E+06 2.56E+07 N-(3-Oxohexanoyl)homoserine lactone 1.16E+03 465 1.66E+03 672 1.71E+03 680 0 0 1.34E+03 268 1.63E+03 639 0 0 1.31E+03 533 1.4E+03 567 0 0 1.2E+03 489 1.22E+03 986 0 0 1.4E+03 1.56E+03 1.44E+03 592 1.2E+03 489 1.41E+03 547 1.54E+03 601 1.45E+03 573 1.45E+03 567 N6-Acetyl-N6-hydroxy-L-lysine 2.53E+05 7.08E+05 5.84E+05 1.9E+06 7.19E+05 2.37E+06 2.68E+05 6.75E+05 2.99E+05 1.08E+06 4.23E+05 1.49E+06 3.4E+05 1.21E+06 8.4E+05 2.87E+06 2.92E+05 9.66E+05 3.05E+05 9.85E+05 5.04E+05 1.69E+06 2.94E+05 1.03E+06 2.85E+05 7.75E+05 4.64E+05 1.65E+06 4.03E+05 1.41E+06 4.39E+05 1.38E+06 8.82E+05 3.12E+06 1.84E+05 6.66E+05 3.12E+05 7.06E+05 4.18E+05 1.43E+06 N-Acetyl-L-citrulline 1.24E+08 3.12E+08 3.39E+03 1.21E+03 4.24E+04 8.71E+04 1.05E+08 2.68E+08 1.14E+08 2.85E+08 8.49E+07 2.15E+08 1.04E+08 2.68E+08 0 0 1.2E+08 3.08E+08 1.16E+08 3E+08 1.24E+08 3.2E+08 1.08E+08 2.74E+08 7.43E+07 1.83E+08 3.9E+04 7.43E+04 1.23E+08 3.16E+08 1.17E+08 2.95E+08 0 0 1.22E+08 3.02E+08 4.01E+03 722 7.38E+07 1.85E+08 N-Acetyl-L-leucine_1 2.3E+05 4.72E+05 2.96E+05 6.48E+05 2.84E+05 6.34E+05 2.34E+05 4.75E+05 1.94E+05 4.27E+05 2.09E+05 4.32E+05 2.63E+05 5.92E+05 2.43E+05 5.23E+05 2.44E+05 5.26E+05 2.8E+05 6.21E+05 2.1E+05 4.52E+05 1.54E+05 3.4E+05 1.97E+05 4.49E+05 1.84E+05 3.7E+05 2.62E+05 5.64E+05 1.9E+05 4.22E+05 2.29E+05 4.74E+05 3.66E+05 8.01E+05 2.22E+05 4.9E+05 1.85E+05 4.15E+05 N-Acetyl-L-leucine_2 1.48E+05 3.35E+05 6.23E+04 1.28E+05 3.13E+04 7.18E+04 1.79E+05 4.18E+05 1.31E+05 2.75E+05 1.12E+05 2.48E+05 1.12E+05 2.58E+05 1.78E+04 6.41E+04 9.7E+04 1.96E+05 1.24E+05 2.57E+05 4.27E+04 8.61E+04 5.57E+04 1.23E+05 2.13E+05 4.64E+05 1.83E+04 3.84E+04 4.31E+04 9.39E+04 9.66E+04 2.19E+05 1.81E+04 6.01E+04 8.39E+04 2.01E+05 5.39E+04 1E+05 8.03E+04 1.94E+05 N-Acetylornithine 2.69E+05 9.31E+05 6E+05 2E+06 7.16E+05 2.6E+06 2.8E+05 1E+06 3.75E+05 1.17E+06 4.36E+05 1.62E+06 3.8E+05 1.29E+06 9.12E+05 3.12E+06 3.1E+05 1E+06 3.19E+05 1.06E+06 4.97E+05 1.73E+06 3.08E+05 1.07E+06 2.76E+05 7.88E+05 4.92E+05 1.43E+06 4.6E+05 1.45E+06 4.14E+05 1.42E+06 9.25E+05 3.35E+06 1.87E+05 5.77E+05 3.77E+05 9.72E+05 4.82E+05 1.56E+06 N-Benzoyl-4-methoxyanthranilate 0 0 1.7E+03 678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 N-Benzyloxycarbonylglycine 4.92E+05 1.19E+06 5.17E+05 1.43E+06 7.11E+05 1.93E+06 5.46E+05 1.3E+06 4.18E+05 1.07E+06 4.55E+05 1.32E+06 4.7E+05 1.23E+06 7.98E+05 2.26E+06 2.91E+05 8.19E+05 5.08E+05 1.25E+06 4.86E+05 1.4E+06 3.53E+05 9.63E+05 5.5E+05 1.31E+06 5.34E+05 1.48E+06 4.2E+05 1.13E+06 5.69E+05 1.44E+06 7.18E+05 2.09E+06 4.27E+05 9.59E+05 4.19E+05 1.04E+06 3.99E+05 1.1E+06 Neopterin 2.5E+06 6.27E+06 8.56E+03 2.71E+03 1.58E+04 2.14E+04 2.16E+06 5.26E+06 2.18E+06 5.41E+06 1.84E+06 4.5E+06 2.18E+06 5.32E+06 1.45E+04 9.19E+03 2.2E+06 5.83E+06 2.2E+06 5.83E+06 2.46E+06 6.29E+06 1.99E+06 5.09E+06 1.48E+06 3.6E+06 9.79E+03 1.55E+04 2.14E+06 5.87E+06 2.28E+06 5.66E+06 1.2E+04 2.29E+04 2.62E+06 6.23E+06 9.45E+03 8.87E+03 1.66E+06 3.91E+06 N-Formimino-L-glutamate 1.44E+06 5.49E+06 8.82E+05 4.27E+06 1.18E+06 5.57E+06 1.63E+06 6.13E+06 1.04E+06 4.6E+06 1.29E+06 6.2E+06 1.27E+06 5.42E+06 1.4E+06 6.68E+06 7.18E+05 3.38E+06 1.48E+06 5.76E+06 1.31E+06 6.49E+06 8.34E+05 3.98E+06 1.81E+06 6.96E+06 9.33E+05 4.81E+06 1.05E+06 5.02E+06 1.46E+06 6.17E+06 1.19E+06 6.05E+06 1.27E+06 4.98E+06 7.04E+05 3.28E+06 1.11E+06 5.52E+06 Nifuradene 1.28E+06 4.58E+06 2.3E+05 9.34E+05 7.25E+05 2.33E+06 1.1E+06 3.8E+06 1.06E+06 3.51E+06 1.37E+06 4.38E+06 1.09E+06 3.9E+06 1.05E+06 4.05E+06 1.16E+06 4.17E+06 1.29E+06 4.5E+06 1.33E+06 4.78E+06 9.19E+05 3.4E+06 1.41E+06 4.2E+06 6E+05 2.13E+06 1.38E+06 4.41E+06 1.05E+06 4.09E+06 1.09E+06 3.8E+06 1.38E+06 4.47E+06 3.07E+05 7.49E+05 1.16E+06 3.98E+06 N'-Phosphoguanidinoethyl methyl phosphate_1 4.57E+05 4.46E+06 4.89E+05 4.17E+06 4.79E+05 4.21E+06 4.68E+05 4.13E+06 4.76E+05 4.01E+06 4.67E+05 4.19E+06 4.43E+05 4.3E+06 4.52E+05 4.04E+06 4.62E+05 4.08E+06 4.76E+05 4.25E+06 4.79E+05 4.3E+06 4.43E+05 3.62E+06 4.6E+05 3.87E+06 4.41E+05 3.74E+06 4.61E+05 4.25E+06 4.48E+05 4.02E+06 4.81E+05 4.03E+06 5.16E+05 4.58E+06 5.23E+05 4.62E+06 4.6E+05 3.96E+06 N'-Phosphoguanidinoethyl methyl phosphate_2 4.99E+05 3.44E+06 5.04E+05 3.26E+06 5.1E+05 3.27E+06 4.96E+05 3.23E+06 5.07E+05 3.17E+06 5.15E+05 3.34E+06 5.06E+05 3.38E+06 4.93E+05 3.23E+06 4.94E+05 3.26E+06 5.17E+05 3.36E+06 5.1E+05 3.39E+06 4.96E+05 2.92E+06 4.86E+05 3.11E+06 4.72E+05 3.02E+06 5.08E+05 3.3E+06 4.93E+05 3.16E+06 4.87E+05 3.11E+06 5.25E+05 3.54E+06 5.44E+05 3.52E+06 5.05E+05 3.14E+06 N-Succinyl-LL-2,6-diaminoheptanedioate 8.47E+05 1.76E+06 5.82E+06 1.29E+07 6.2E+06 1.37E+07 3.19E+05 6.84E+05 3.21E+05 7.29E+05 3.55E+05 7.25E+05 3.54E+05 7.24E+05 4.88E+06 1.1E+07 1.12E+06 2.46E+06 1.3E+06 2.83E+06 1.24E+06 2.66E+06 6.02E+05 1.24E+06 5.79E+04 1.15E+05 5.23E+06 1.17E+07 1.17E+06 2.54E+06 2.9E+05 6.44E+05 4.03E+06 8.96E+06 7.88E+04 1.69E+05 5.91E+06 1.3E+07 2.82E+05 6.16E+05 Oxaloglutarate_1 4.64E+06 1.44E+07 4.91E+06 1.56E+07 4.34E+06 1.4E+07 4.63E+06 1.41E+07 4.78E+06 1.41E+07 5.15E+06 1.52E+07 4.76E+06 1.48E+07 3.53E+06 1.06E+07 4.58E+06 1.4E+07 4.75E+06 1.42E+07 4.47E+06 1.37E+07 4.1E+06 1.26E+07 5.26E+06 1.63E+07 4.15E+06 1.28E+07 4.48E+06 1.34E+07 4.26E+06 1.35E+07 3.18E+06 9.3E+06 5.41E+06 1.58E+07 5.14E+06 1.6E+07 5.02E+06 1.49E+07 Oxaloglutarate_2 1.43E+04 2.14E+04 1.94E+04 5.54E+04 1.41E+04 1.56E+04 1.16E+04 7.85E+03 1.42E+04 8.66E+03 9.37E+03 1.48E+04 3.21E+03 2.84E+03 1.13E+04 1.57E+04 9.77E+03 2.64E+04 1.29E+04 2.02E+04 7.94E+03 9.8E+03 8.71E+03 1.76E+04 1.57E+04 4.13E+04 1.56E+04 3.41E+04 7.46E+03 8.12E+03 1.02E+04 1.38E+04 1.29E+04 2.55E+04 9.85E+03 8.16E+03 2.33E+04 5.39E+04 6.26E+03 5.69E+03 Penicillin G_1 3.21E+05 6.61E+05 2.34E+06 5E+06 2.57E+06 5.53E+06 1.37E+05 2.73E+05 1.3E+05 2.85E+05 1.43E+05 2.97E+05 1.36E+05 2.66E+05 1.94E+06 4.28E+06 4.44E+05 9.21E+05 4.91E+05 1.06E+06 4.64E+05 1.03E+06 2.26E+05 4.71E+05 2.24E+04 3.47E+04 2.07E+06 4.57E+06 4.62E+05 9.68E+05 1.19E+05 2.27E+05 1.68E+06 3.73E+06 3.92E+04 6.84E+04 2.42E+06 5.31E+06 1.23E+05 2.49E+05 Penicillin G_2 7.64E+05 1.97E+06 1.59E+05 4.03E+05 1.83E+05 4.63E+05 4.73E+05 1.08E+06 4.47E+05 1.1E+06 5.66E+05 1.39E+06 4.54E+05 1.11E+06 1.65E+05 4.29E+05 9.83E+05 2.46E+06 1.09E+06 2.79E+06 1.09E+06 2.69E+06 5.59E+05 1.39E+06 1.52E+05 3.64E+05 1.7E+05 4.57E+05 9.62E+05 2.4E+06 4.4E+05 1.05E+06 1.99E+05 4.76E+05 2.21E+05 5.16E+05 1.72E+05 4.24E+05 4.7E+05 1.18E+06 Penicillin G_3 2.63E+04 4.83E+04 6.63E+05 1.45E+06 6.43E+05 1.39E+06 1.14E+04 2.42E+04 1.52E+04 2.54E+04 1.35E+04 2.91E+04 1.18E+04 2.29E+04 4.15E+05 9.3E+05 4.52E+04 8.92E+04 4.13E+04 8.24E+04 4.2E+04 7.56E+04 2.26E+04 2E+04 0 0 4.82E+05 1.03E+06 4.43E+04 9.02E+04 9.05E+03 1.19E+04 3.75E+05 8.18E+05 1.61E+03 630 7.14E+05 1.56E+06 1.8E+04 3.2E+04 Phaseolic acid 7.35E+05 1.51E+06 3.98E+05 8.43E+05 4.97E+05 1.11E+06 5.63E+05 1.27E+06 6.73E+05 1.36E+06 6.51E+05 1.23E+06 6.57E+05 1.29E+06 5.32E+05 1.29E+06 5.89E+05 1.2E+06 5.68E+05 1.27E+06 5.73E+05 1.36E+06 4.73E+05 1.09E+06 4.26E+05 1.02E+06 4.64E+05 9.55E+05 6.31E+05 1.25E+06 5.24E+05 1.12E+06 4.26E+05 1.03E+06 5.58E+05 1.1E+06 3.89E+05 2.93E+05 6.25E+05 1.29E+06 Phenisopham 0 0 0 0 0 0 0 0 1.54E+03 615 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Phenylmercury acetate 3.72E+05 1.27E+06 4.91E+05 2.68E+06 5.11E+05 2.42E+06 4.24E+05 1.61E+06 4.64E+05 1.9E+06 3.68E+05 1.28E+06 4.08E+05 1.51E+06 3.55E+05 1.23E+06 3.27E+05 1.17E+06 2.52E+05 7.66E+05 1.49E+05 4.25E+05 3.97E+05 1.52E+06 3.79E+05 1.42E+06 5.21E+05 2.44E+06 2.38E+05 7.03E+05 3.49E+05 1.22E+06 3.13E+05 1.16E+06 3.1E+05 1.09E+06 4.76E+05 2.53E+06 3.23E+05 1.07E+06 Phthalate 1.86E+05 2.85E+06 1.72E+05 2.78E+06 1.77E+05 2.7E+06 1.99E+05 2.92E+06 1.78E+05 2.73E+06 1.88E+05 2.8E+06 1.7E+05 2.76E+06 1.77E+05 2.78E+06 1.61E+05 2.68E+06 1.65E+05 2.7E+06 1.59E+05 2.57E+06 1.6E+05 2.61E+06 1.61E+05 2.11E+06 1.6E+05 2.52E+06 1.56E+05 2.62E+06 1.6E+05 2.37E+06 1.75E+05 2.76E+06 1.8E+05 2.46E+06 1.77E+05 2.72E+06 2.88E+05 3.46E+06 Phytuberin_1 5.81E+06 1.7E+07 5.81E+06 1.69E+07 5.53E+06 1.65E+07 5.34E+06 1.59E+07 5.86E+06 1.69E+07 5.55E+06 1.66E+07 5.67E+06 1.68E+07 5.77E+06 1.7E+07 5.55E+06 1.7E+07 5.83E+06 1.72E+07 5.8E+06 1.71E+07 5.72E+06 1.69E+07 5.89E+06 1.68E+07 5.75E+06 1.71E+07 5.74E+06 1.7E+07 5.64E+06 1.68E+07 5.06E+06 1.46E+07 5.17E+06 1.52E+07 5.41E+06 1.57E+07 5.29E+06 1.56E+07 Phytuberin_2 4.1E+06 1.13E+07 4.21E+06 1.14E+07 3.89E+06 1.1E+07 3.95E+06 1.07E+07 4.07E+06 1.1E+07 3.99E+06 1.1E+07 4.09E+06 1.14E+07 4.17E+06 1.19E+07 4.17E+06 1.14E+07 4.24E+06 1.15E+07 4.2E+06 1.15E+07 4.1E+06 1.1E+07 4.22E+06 1.12E+07 4.09E+06 1.12E+07 4.2E+06 1.14E+07 4.11E+06 1.12E+07 3.5E+06 9.7E+06 3.69E+06 9.94E+06 3.92E+06 1.06E+07 3.92E+06 1.04E+07 Phytuberin_3 6.94E+05 2.52E+06 6.91E+05 2.5E+06 6.92E+05 2.52E+06 6.46E+05 2.38E+06 6.64E+05 2.45E+06 6.93E+05 2.44E+06 6.98E+05 2.55E+06 6.92E+05 2.54E+06 6.87E+05 2.57E+06 6.9E+05 2.54E+06 7.08E+05 2.6E+06 7.27E+05 2.57E+06 6.97E+05 2.53E+06 7.23E+05 2.55E+06 6.78E+05 2.55E+06 7.25E+05 2.57E+06 5.87E+05 2.08E+06 6.06E+05 2.23E+06 6.46E+05 2.31E+06 6.32E+05 2.31E+06 Pimelate 8.65E+04 7.37E+05 9.49E+04 7.14E+05 9.6E+04 8.02E+05 9.29E+04 7.25E+05 8.42E+04 6.71E+05 9.57E+04 7.21E+05 9.33E+04 5.79E+05 8.36E+04 7.15E+05 8.52E+04 6.98E+05 8.28E+04 6.51E+05 8.47E+04 7.14E+05 8.72E+04 4.92E+05 9.01E+04 7.16E+05 8.63E+04 6.94E+05 9.41E+04 6.9E+05 8.13E+04 7.05E+05 9.04E+04 7.14E+05 9.38E+04 7.1E+05 1.09E+05 6.88E+05 8.72E+04 7.28E+05 Probenecid 1.52E+03 615 1.59E+03 641 0 0 0 0 0 0 0 0 0 0 1.62E+03 665 0 0 0 0 0 0 0 0 0 0 1.37E+03 561 0 0 0 0 0 0 0 0 1.54E+03 1.21E+03 0 0 PS-5 1.47E+03 575 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.15E+03 469 0 0 0 0 0 0 0 0 0 0 0 0 1.19E+03 475 0 0 1.52E+03 588 1.76E+03 684 0 0 Pyraclonil 8.39E+05 1.97E+06 1.38E+06 3.24E+06 1.16E+06 2.65E+06 9.93E+05 2.4E+06 1.25E+06 2.92E+06 1.26E+06 3.2E+06 1.27E+06 2.94E+06 8.43E+05 1.92E+06 9.91E+05 2.3E+06 8.47E+05 1.89E+06 1.04E+06 2.46E+06 6.72E+05 1.45E+06 9.49E+05 2.27E+06 8.8E+05 1.94E+06 1.09E+06 2.59E+06 1.1E+06 2.64E+06 8.23E+05 1.89E+06 1.14E+06 2.68E+06 1.36E+06 3.15E+06 1.25E+06 2.8E+06 Pyridafenthion 1.04E+06 2.43E+06 1.05E+06 2.54E+06 1.07E+06 2.54E+06 9.73E+05 2.26E+06 1.02E+06 2.28E+06 1.03E+06 2.35E+06 1.01E+06 2.41E+06 1.04E+06 2.34E+06 1.04E+06 2.43E+06 1.04E+06 2.41E+06 1.06E+06 2.41E+06 9.43E+05 2.07E+06 1.03E+06 2.4E+06 1.03E+06 2.34E+06 1.01E+06 2.39E+06 1E+06 2.38E+06 9.19E+05 2.1E+06 1.04E+06 2.3E+06 1.13E+06 2.6E+06 8.82E+05 2.11E+06 Pyridoxine 1.72E+06 1.06E+07 1.75E+06 1.02E+07 1.62E+06 9.76E+06 1.47E+06 8.64E+06 1.71E+06 9.76E+06 1.64E+06 9.29E+06 1.71E+06 1.03E+07 1.65E+06 9.48E+06 1.72E+06 9.74E+06 1.79E+06 1.04E+07 1.65E+06 9.77E+06 1.45E+06 8.01E+06 1.61E+06 9.64E+06 1.54E+06 8.84E+06 1.71E+06 9.83E+06 1.63E+06 9.79E+06 1.44E+06 8.14E+06 1.54E+06 8.89E+06 1.69E+06 9.73E+06 1.5E+06 8.17E+06 Quinalphos 1.13E+04 2.25E+04 9.47E+03 1.63E+04 7.54E+03 1.19E+04 1.08E+04 1.63E+04 9.75E+03 8.83E+03 8.67E+03 5.55E+03 8.65E+03 2.02E+04 1.52E+04 2.6E+04 1.3E+04 2.49E+04 8.45E+03 1.87E+04 9.21E+03 1.7E+04 1.15E+04 2.34E+04 2.36E+04 4.86E+04 1.06E+04 2.45E+04 1.13E+04 2.33E+04 2.33E+04 4.13E+04 1.16E+04 2.43E+04 9.4E+03 1.48E+04 1.18E+04 2.56E+04 7.76E+03 1.51E+03 Rapanone 3.95E+05 2.63E+06 3.81E+05 2.68E+06 3.94E+05 2.47E+06 3.41E+05 2.37E+06 3.79E+05 2.71E+06 3.71E+05 2.58E+06 4.25E+05 2.64E+06 4.11E+05 2.75E+06 4.24E+05 2.68E+06 4.28E+05 2.94E+06 4.33E+05 2.88E+06 4.12E+05 2.7E+06 3.99E+05 2.69E+06 4.07E+05 2.73E+06 4.09E+05 2.75E+06 4.1E+05 2.59E+06 3.36E+05 2.13E+06 3.35E+05 2.15E+06 3.47E+05 2.37E+06 3.51E+05 2.31E+06 Rishitin 5.89E+06 1.8E+07 6.09E+06 1.83E+07 5.79E+06 1.75E+07 5.58E+06 1.72E+07 5.91E+06 1.8E+07 5.85E+06 1.78E+07 5.97E+06 1.82E+07 5.99E+06 1.81E+07 5.91E+06 1.81E+07 5.92E+06 1.81E+07 5.88E+06 1.77E+07 5.78E+06 1.77E+07 5.8E+06 1.74E+07 5.79E+06 1.77E+07 5.82E+06 1.75E+07 5.64E+06 1.72E+07 5.43E+06 1.64E+07 5.54E+06 1.68E+07 5.62E+06 1.72E+07 5.58E+06 1.7E+07 Rugosinone 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Sebacic acid 4.93E+05 1.32E+06 5.05E+05 1.39E+06 5.1E+05 1.33E+06 5.06E+05 1.33E+06 4.92E+05 1.31E+06 4.97E+05 1.31E+06 5.28E+05 1.4E+06 5.15E+05 1.38E+06 4.89E+05 1.35E+06 4.72E+05 1.42E+06 4.99E+05 1.33E+06 4.71E+05 1.29E+06 4.93E+05 1.29E+06 4.74E+05 1.31E+06 4.76E+05 1.35E+06 4.96E+05 1.26E+06 4.57E+05 1.28E+06 4.66E+05 1.2E+06 4.91E+05 1.32E+06 4.98E+05 1.32E+06 Sedoheptulose 3.37E+04 5.46E+03 2.6E+04 2.12E+04 2.26E+04 3.03E+04 2.95E+04 4.44E+04 2.7E+04 3.09E+04 2.76E+04 4.16E+04 2.82E+04 3.87E+04 2.4E+04 1.57E+04 2.54E+04 1.06E+04 3.31E+04 2.72E+04 3.31E+04 1.24E+04 2.67E+04 2.47E+04 2.49E+04 1.6E+04 2.67E+04 3.27E+04 2.17E+04 3.67E+04 3.09E+04 3.71E+04 2.73E+04 4.8E+04 2.81E+04 1.34E+04 2.06E+04 5.45E+04 2.74E+04 4.94E+04 Sinapyl alcohol 3.77E+06 7.05E+06 3.98E+06 7.1E+06 3.76E+06 7E+06 3.82E+06 6.86E+06 4.07E+06 7E+06 3.95E+06 7.1E+06 3.76E+06 7.06E+06 3.66E+06 6.79E+06 3.82E+06 6.88E+06 3.93E+06 7.23E+06 3.66E+06 6.78E+06 3.51E+06 6.5E+06 3.61E+06 6.6E+06 3.67E+06 6.62E+06 3.64E+06 6.69E+06 3.53E+06 6.54E+06 3.68E+06 6.64E+06 3.99E+06 7.01E+06 4.06E+06 7.23E+06 3.75E+06 6.77E+06 S-Sulfo-L-cysteine 6.66E+05 1.94E+06 4.57E+05 1.26E+06 4.69E+05 1.29E+06 4.43E+05 1.28E+06 6.69E+05 1.97E+06 7.99E+05 2.34E+06 8.17E+05 2.43E+06 5.76E+05 1.55E+06 9.35E+05 2.82E+06 6.15E+05 1.81E+06 4.88E+05 1.49E+06 9.93E+05 2.92E+06 4.85E+05 1.27E+06 5.95E+05 1.56E+06 8.49E+05 2.45E+06 5.02E+05 1.38E+06 7.59E+05 1.99E+06 5.74E+05 1.75E+06 7.83E+05 2.12E+06 5.1E+05 1.49E+06 Suberic acid_1 5.74E+05 2.31E+06 5.88E+05 2.35E+06 5.6E+05 2.28E+06 5.74E+05 2.33E+06 5.69E+05 2.4E+06 5.62E+05 2.38E+06 5.81E+05 2.34E+06 5.47E+05 2.29E+06 5.71E+05 2.36E+06 5.64E+05 2.3E+06 5.8E+05 2.36E+06 5.74E+05 2.28E+06 5.66E+05 2.33E+06 5.37E+05 2.23E+06 5.39E+05 2.33E+06 5.55E+05 2.29E+06 5.46E+05 2.26E+06 5.71E+05 2.31E+06 5.82E+05 2.39E+06 5.88E+05 2.45E+06 Suberic acid_2 3.85E+04 2.1E+05 3.53E+04 1.84E+05 3.78E+04 1.56E+05 3.83E+04 1.74E+05 4.33E+04 1.86E+05 3.52E+04 1.58E+05 3.93E+04 2.12E+05 3.98E+04 2.01E+05 3.53E+04 1.71E+05 4.19E+04 1.63E+05 3.78E+04 1.84E+05 3.67E+04 1.77E+05 3.34E+04 1.54E+05 3.6E+04 1.65E+05 3.82E+04 1.98E+05 4.39E+04 1.82E+05 3.52E+04 1.9E+05 3.71E+04 1.64E+05 4.62E+04 1.88E+05 4.03E+04 1.84E+05 Taurine 3.01E+04 3.39E+04 4.08E+04 1.82E+04 1.33E+04 1.33E+04 4.48E+04 4.25E+04 7.62E+04 6.62E+04 9.65E+04 4.49E+04 1.32E+05 2.17E+05 2.63E+04 2.9E+04 6.63E+04 6.39E+04 1.91E+04 2.24E+04 1.99E+04 8.33E+03 4.83E+04 3.68E+04 2E+04 1.11E+04 6.96E+04 4.71E+04 7.47E+04 6.82E+04 3.01E+04 1.2E+04 8.97E+04 1.43E+05 7.07E+04 1.01E+05 6.75E+04 9E+04 4.21E+04 6.84E+03 Taurocholate 1.31E+04 1.36E+04 1.19E+04 2.28E+04 1.14E+04 1.49E+04 1.25E+04 1.82E+04 1.08E+04 2.15E+04 1.22E+04 1.24E+04 1.28E+04 2.35E+04 1.45E+04 2.12E+04 8.72E+03 1.89E+04 1.01E+04 1.91E+04 1.11E+04 1.86E+04 9.22E+03 2.91E+03 1.03E+04 2.07E+04 1.18E+04 1.7E+04 1.07E+04 1.74E+04 1.19E+04 2.11E+04 1.11E+04 2.15E+03 1.02E+04 1.69E+04 1.28E+04 2.32E+04 1.29E+04 2.09E+04 Taurodeoxycholate 1.1E+04 2.58E+04 1.44E+04 2.96E+04 1.57E+04 2.7E+04 1.01E+04 2.04E+04 1.5E+04 2.44E+04 1.11E+04 1.14E+04 1.45E+04 2.53E+04 1.27E+04 2.51E+04 9.47E+03 1.88E+04 1.01E+04 1.99E+04 1.36E+04 2.41E+04 1.14E+04 2.1E+04 1.12E+04 2.35E+04 1.2E+04 1.06E+04 9.22E+03 1.7E+04 1.09E+04 2.19E+04 1.34E+04 1.98E+04 1.01E+04 1.75E+04 1.22E+04 3.09E+04 9.81E+03 1.28E+04 Tauropine 6.32E+05 2.02E+06 3.86E+05 1.03E+06 5.43E+05 1.5E+06 6.68E+05 2.11E+06 6.94E+05 2.14E+06 8.52E+05 2.68E+06 6.19E+05 1.9E+06 7.58E+05 2.07E+06 8.11E+05 2.56E+06 7.52E+05 2.42E+06 7.16E+05 2.27E+06 5.84E+05 1.81E+06 8E+05 2.43E+06 4.68E+05 1.26E+06 7.11E+05 2.18E+06 1E+06 3.07E+06 1.02E+06 2.8E+06 4.49E+05 1.44E+06 3.15E+05 9.08E+05 9.82E+05 3E+06 TDE 2.11E+07 5.46E+07 2.14E+07 5.5E+07 2.17E+07 5.49E+07 2.15E+07 5.49E+07 2.15E+07 5.58E+07 2.1E+07 5.46E+07 2.09E+07 5.44E+07 2.18E+07 5.5E+07 2.08E+07 5.41E+07 2.23E+07 5.59E+07 2.06E+07 5.32E+07 2.13E+07 5.56E+07 2.1E+07 5.43E+07 2.02E+07 5.33E+07 1.98E+07 5.25E+07 2.06E+07 5.34E+07 2E+07 5.08E+07 2E+07 5.1E+07 2.04E+07 5.11E+07 1.98E+07 5.21E+07 Threonate_1 2.47E+05 1.54E+06 2.07E+05 1.38E+06 2.2E+05 1.44E+06 2.58E+05 1.47E+06 2.15E+05 1.41E+06 2.28E+05 1.46E+06 2.04E+05 1.4E+06 2.08E+05 1.29E+06 2.03E+05 1.27E+06 1.9E+05 1.3E+06 2E+05 1.29E+06 1.91E+05 1.23E+06 1.87E+05 8.47E+05 2.12E+05 1.31E+06 1.8E+05 1.26E+06 1.88E+05 1.25E+06 2.13E+05 1.41E+06 2.03E+05 1.33E+06 2.09E+05 1.39E+06 2.09E+05 1.16E+06 Threonate_2 2.5E+05 7.73E+05 9.28E+05 2.24E+06 6.49E+05 1.47E+06 2.42E+05 7.12E+05 1.96E+05 5.57E+05 2.49E+05 6.72E+05 1.8E+05 4.6E+05 2.66E+05 6.41E+05 1.98E+05 4.76E+05 2.16E+05 6.42E+05 1.94E+05 3.86E+05 1.94E+05 4.41E+05 4.12E+05 1.07E+06 4.59E+05 1.16E+06 1.44E+05 4.5E+05 2.25E+05 6.08E+05 2.69E+05 6.51E+05 3.05E+05 9.18E+05 7.43E+05 1.84E+06 2.16E+05 6.36E+05 Threonine 5.68E+06 2.17E+07 6.54E+06 2.48E+07 6.68E+06 2.36E+07 5.94E+06 2.2E+07 5.97E+06 2.14E+07 6.35E+06 2.22E+07 6.02E+06 2.11E+07 5.63E+06 1.88E+07 5.77E+06 2.04E+07 5.69E+06 2.15E+07 5.22E+06 1.96E+07 4.97E+06 1.78E+07 5.29E+06 1.93E+07 5.34E+06 1.88E+07 5.09E+06 1.97E+07 5.6E+06 2.01E+07 5.67E+06 1.93E+07 6.51E+06 2.42E+07 7.04E+06 2.7E+07 6.15E+06 2.14E+07 Thymyl acetate_1 6.18E+05 2.53E+06 6.29E+05 2.56E+06 6.04E+05 2.37E+06 6.27E+05 2.56E+06 5.93E+05 2.46E+06 6.21E+05 2.49E+06 5.88E+05 2.42E+06 5.97E+05 2.37E+06 6.13E+05 2.49E+06 6.14E+05 2.5E+06 5.77E+05 2.37E+06 6.09E+05 2.4E+06 5.92E+05 2.45E+06 6.26E+05 2.57E+06 6.29E+05 2.57E+06 6.02E+05 2.51E+06 5.7E+05 2.38E+06 5.62E+05 2.37E+06 6E+05 2.5E+06 6.24E+05 2.55E+06 Thymyl acetate_2 3.75E+04 8.94E+04 2.87E+04 8.43E+04 3.47E+04 7.79E+04 2.8E+04 7.5E+04 3.42E+04 7.66E+04 3.61E+04 9.17E+04 3.14E+04 6.87E+04 3.16E+04 7.78E+04 3.1E+04 8.55E+04 3.29E+04 8.65E+04 3.24E+04 8.31E+04 3.11E+04 7.4E+04 3.22E+04 8.14E+04 3.32E+04 8.27E+04 3.13E+04 8.07E+04 3.31E+04 8.33E+04 2.95E+04 7.6E+04 2.84E+04 7.62E+04 3.43E+04 9.03E+04 3.65E+04 9E+04 Tolbutamide 1.46E+03 585 1.52E+03 605 0 0 1.47E+03 580 0 0 1.45E+03 570 1.69E+03 680 1.15E+03 469 1.45E+03 588 1.95E+03 789 1.28E+03 516 0 0 1.36E+03 558 1.26E+03 516 1.27E+03 523 1.06E+03 436 1.92E+03 746 1.37E+03 534 1.48E+03 578 1.79E+03 706 Toluene-4-sulfonate 0 0 1.49E+03 587 1.67E+03 656 1.34E+03 530 0 0 3.04E+03 600 1.99E+03 1.93E+03 0 0 0 0 2.04E+03 1.49E+03 1.79E+03 725 1.44E+03 578 1.32E+03 527 1.6E+03 643 1.43E+03 573 1.57E+03 1.26E+03 0 0 1.83E+03 1.32E+03 1.99E+03 390 0 0 Traumatic acid 4.84E+04 1.37E+05 4.78E+04 1.18E+05 4.93E+04 1.48E+05 4.49E+04 1.24E+05 4.46E+04 1.4E+05 5.48E+04 1.72E+05 4.73E+04 1.57E+05 5.39E+04 1.4E+05 5E+04 1.54E+05 4.74E+04 1.62E+05 4.6E+04 1.41E+05 4.51E+04 1.3E+05 4.91E+04 1.42E+05 5.61E+04 1.57E+05 4.62E+04 1.53E+05 4.34E+04 1.23E+05 5.5E+04 1.42E+05 4.29E+04 1.35E+05 4.74E+04 1.48E+05 5E+04 1.58E+05 Triadimenol 0 0 0 0 1.45E+03 567 1.46E+03 568 0 0 0 0 1.27E+03 510 0 0 0 0 0 0 0 0 1.39E+03 541 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Triethylene glycol diglycidyl ether 7.15E+04 1.61E+05 7.95E+04 1.69E+05 7.43E+04 1.58E+05 8.64E+04 1.81E+05 7.38E+04 1.57E+05 7.89E+04 1.74E+05 7.67E+04 1.72E+05 7.9E+04 1.67E+05 7.6E+04 1.68E+05 8.06E+04 1.77E+05 8.05E+04 1.77E+05 8.52E+04 1.76E+05 7.39E+04 1.64E+05 8E+04 1.65E+05 7.91E+04 1.73E+05 8.28E+04 1.56E+05 7.54E+04 1.5E+05 6.95E+04 1.33E+05 7.74E+04 1.6E+05 7.69E+04 1.65E+05 Trimetaphosphoric acid 4.37E+05 9.32E+06 4.11E+05 5.3E+06 5.21E+05 5.76E+06 3.8E+05 5.04E+06 3.74E+05 4.55E+06 4.49E+05 4.72E+06 4.02E+05 4.55E+06 4.12E+05 3.39E+06 4.04E+05 4.42E+06 4.22E+05 8.47E+06 4.08E+05 5.29E+06 3.4E+05 3.06E+06 3.08E+05 3.13E+06 4.4E+05 5.13E+06 3.41E+05 4.11E+06 3.15E+05 9.45E+06 3.87E+05 4.18E+06 4.04E+05 4.97E+06 4E+05 4.72E+06 3.61E+05 6.61E+06 Triphosphate 1.06E+05 1.04E+05 1.17E+05 1.16E+05 1.18E+05 1.15E+05 1.07E+05 1.03E+05 1.19E+05 1.17E+05 1.12E+05 1.2E+05 9.89E+04 1.1E+05 9.03E+04 1E+05 1.13E+05 1.14E+05 1.08E+05 1.21E+05 1.11E+05 1.24E+05 1.18E+05 9.09E+04 1.13E+05 1.11E+05 1.03E+05 1.11E+05 9.43E+04 1.03E+05 8.18E+04 9.89E+04 9.68E+04 1.03E+05 1.04E+05 1.04E+05 9.12E+04 1.06E+05 1.03E+05 1.04E+05 Tryptophan 2.29E+06 4.72E+06 2.32E+06 4.67E+06 2.43E+06 4.92E+06 2.29E+06 4.53E+06 2.21E+06 4.42E+06 2.36E+06 4.54E+06 2.28E+06 4.59E+06 2.35E+06 4.6E+06 2.22E+06 4.44E+06 2.23E+06 4.51E+06 2.23E+06 4.56E+06 1.82E+06 3.5E+06 2.11E+06 4.28E+06 1.93E+06 4.06E+06 2.35E+06 4.7E+06 2.19E+06 4.31E+06 2.1E+06 4.15E+06 2.36E+06 4.55E+06 2.81E+06 5.44E+06 2.09E+06 4.09E+06 Tryptophan-2,3,3-D3 1.07E+06 2.03E+06 1.04E+06 1.95E+06 1.04E+06 2.16E+06 9.93E+05 1.94E+06 1.09E+06 1.98E+06 1.11E+06 2.01E+06 1.17E+06 2.09E+06 1.07E+06 1.95E+06 9.44E+05 1.86E+06 1.05E+06 1.95E+06 1.06E+06 2.06E+06 8.56E+05 1.61E+06 9.01E+05 1.79E+06 8.1E+05 1.7E+06 1.05E+06 1.95E+06 1.02E+06 2.03E+06 8.86E+05 1.74E+06 9.77E+05 1.91E+06 9.94E+05 1.96E+06 9.3E+05 1.8E+06 Tyrosine 2.7E+06 1.45E+07 3.05E+06 1.58E+07 2.92E+06 1.52E+07 2.46E+06 1.29E+07 2.4E+06 1.31E+07 2.54E+06 1.38E+07 2.61E+06 1.36E+07 2.68E+06 1.4E+07 2.77E+06 1.39E+07 2.6E+06 1.4E+07 2.65E+06 1.38E+07 2.08E+06 1.13E+07 2.57E+06 1.36E+07 2.73E+06 1.4E+07 2.58E+06 1.36E+07 2.48E+06 1.36E+07 2.64E+06 1.33E+07 2.62E+06 1.36E+07 3.17E+06 1.64E+07 2.29E+06 1.23E+07 Urate 0 0 1.53E+03 583 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.66E+03 631 2.16E+03 831 0 0 0 0 0 0 0 0 1.75E+03 654 1.76E+03 659 0 0 Ureidoacrylate 5.82E+05 2.01E+06 4.91E+05 1.71E+06 4.52E+05 1.67E+06 5.56E+05 2.03E+06 5.28E+05 2E+06 6.13E+05 2.21E+06 5.43E+05 2.07E+06 4.75E+05 1.74E+06 4.71E+05 1.65E+06 4.88E+05 1.77E+06 4.68E+05 1.65E+06 4.52E+05 1.62E+06 4.53E+05 1.56E+06 3.6E+05 1.39E+06 4.63E+05 1.66E+06 5.57E+05 1.93E+06 5.22E+05 1.86E+06 4.49E+05 1.62E+06 5E+05 1.82E+06 5.53E+05 2.07E+06 Uridine_1 8.62E+04 3.86E+05 1.99E+05 9.35E+05 1.68E+05 8.53E+05 8.25E+04 3.94E+05 1E+05 4.6E+05 9.11E+04 4.13E+05 7.69E+04 3.34E+05 1.42E+05 6.09E+05 8.67E+04 4.2E+05 8.27E+04 3.66E+05 7.62E+04 3.3E+05 6.94E+04 3.35E+05 1.22E+05 5.86E+05 1.41E+05 6.58E+05 6.88E+04 3.03E+05 1.1E+05 4.91E+05 1.12E+05 4.93E+05 7.03E+04 2.92E+05 1.68E+05 7.8E+05 9.02E+04 4.04E+05 Uridine_2 3.22E+04 7.9E+04 5.07E+04 1.37E+05 4.43E+04 1.16E+05 2.73E+04 7.54E+04 3.94E+04 9.08E+04 2.56E+04 7.43E+04 2.11E+04 3.41E+04 2.67E+04 7.3E+04 3.14E+04 7.09E+04 2.6E+04 5.92E+04 2.27E+04 6.79E+04 2.52E+04 5.89E+04 3.33E+04 1.01E+05 3.74E+04 8.68E+04 2.3E+04 2.65E+04 2.72E+04 3.55E+04 2.55E+04 6.6E+04 1.92E+04 5.6E+04 4.61E+04 1.45E+05 2.44E+04 6.09E+04 Valine 1.35E+06 6.76E+06 1.24E+06 6.31E+06 1.21E+06 6.22E+06 1.22E+06 6.22E+06 1.19E+06 6.07E+06 1.29E+06 6.55E+06 1.28E+06 6.33E+06 1.22E+06 5.86E+06 1.16E+06 5.95E+06 1.3E+06 6.51E+06 1.33E+06 6.37E+06 9.62E+05 4.97E+06 1.21E+06 5.72E+06 1.02E+06 5.39E+06 1.27E+06 6.29E+06 1.26E+06 6.08E+06 1.17E+06 5.64E+06 1.32E+06 6.86E+06 1.43E+06 7.05E+06 1.21E+06 6.08E+06 Volkenin 0 0 0 0 0 0 1.29E+03 515 0 0 1.32E+03 510 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Xanthine 4.48E+04 2.17E+05 1.15E+05 6.05E+05 9.35E+04 4.91E+05 5.67E+04 2.79E+05 5.29E+04 1.36E+05 2.99E+04 1.37E+05 2.1E+04 9.92E+04 4.23E+04 1.97E+05 3.04E+04 8.28E+04 4.27E+04 1.94E+05 2.76E+04 1.17E+05 2.9E+04 1.16E+05 5.04E+04 2.29E+05 6.84E+04 3.36E+05 1.62E+04 3.16E+04 4.12E+04 1.98E+05 3.37E+04 7.33E+04 2.19E+04 8.51E+04 9.7E+04 4.89E+05 3.12E+04 3.71E+04 Zeatin 7.82E+06 1.54E+07 7.75E+06 1.56E+07 7.27E+06 1.47E+07 6.94E+06 1.39E+07 7.26E+06 1.48E+07 7.17E+06 1.46E+07 7.62E+06 1.52E+07 7.03E+06 1.41E+07 7.44E+06 1.46E+07 7.53E+06 1.51E+07 7.35E+06 1.44E+07 6.34E+06 1.26E+07 6.55E+06 1.34E+07 7E+06 1.39E+07 7.06E+06 1.44E+07 7.04E+06 1.41E+07 6.92E+06 1.37E+07 7.36E+06 1.46E+07 8.37E+06 1.7E+07 6.64E+06 1.33E+07 Zingerone_1 3.45E+04 1.17E+05 4.07E+04 1.21E+05 3.76E+04 1.12E+05 4.16E+04 1.18E+05 4.18E+04 1.26E+05 4.04E+04 1.27E+05 3.54E+04 1.09E+05 3.81E+04 1.14E+05 3.7E+04 8.55E+04 3.46E+04 1.15E+05 3.41E+04 6.32E+04 3.45E+04 1.07E+05 3.13E+04 1.01E+05 3.19E+04 9.02E+04 3.62E+04 1.07E+05 3.34E+04 9.3E+04 3.7E+04 1.3E+05 3.7E+04 1.19E+05 3.73E+04 1.02E+05 3.5E+04 1.21E+05 Zingerone_2 1.98E+04 4.67E+04 2.29E+04 8.79E+04 2.24E+04 1.08E+05 1.97E+04 1.2E+05 2.1E+04 7.49E+04 2.13E+04 8.83E+04 2.3E+04 5.08E+04 2.2E+04 5.1E+04 1.99E+04 1.2E+05 1.81E+04 6.05E+04 1.98E+04 4.59E+04 1.81E+04 1.16E+05 2.07E+04 1.24E+05 1.92E+04 6.83E+04 1.81E+04 4.28E+04 1.98E+04 5.53E+04 2.37E+04 1.1E+05 2.09E+04 5.79E+04 2.08E+04 1.28E+05 2.16E+04 1.26E+05 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention Index PubChem CID KEGG ID mass spectrum (+)-Medicarpin 0.80 73067 C01729 269.0813 (10S)-Juvenile hormone III acid diol 12.22 23724772 C16506 269.1757 (3-Arylcarbonyl)-alanine_1 8.46 412786 C03450 192.0657 (3-Arylcarbonyl)-alanine_2 8.79 412786 C03450 192.0657 (9R,10R)-Dihydroxyoctadecanoic acid 13.06 12235228 C08314 315.2536 (9Z,12Z)-(8R)-Hydroxyoctadeca-9,12-dienoic acid 15.34 5281117 C08318 295.2279 (E)-4-(Trimethylammonio)but-2-enoate_1 6.43 NOT Found in Database C04114 142.0861 (E)-4-(Trimethylammonio)but-2-enoate_2 6.82 NOT Found in Database C04114 142.0861 (R)-2-Hydroxystearate 14.56 21145040 C03042 299.2591 (R)-5-Phosphomevalonate 10.50 439400 C01107 227.0344 (S)-Malate_1 2.33 222656 C00149 133.0130 (S)-Malate_2 1.26 222656 C00149 133.0130 1,2-Bis(4-nitrophenyl)ethane 7.73 69776 C14589 271.0703 10-Hydroxydecanoic acid_1 11.92 74300 C02774 187.1330 10-Hydroxydecanoic acid_2 11.43 74300 C02774 187.1330 10-Hydroxydecanoic acid_3 9.99 74300 C02774 187.1330 16-Dehydroprogesterone 14.97 101964 C03207 311.2014 16-Oxo-palmitate_1 15.25 15931626 C19614 269.2123 16-Oxo-palmitate_2 14.92 15931626 C19614 269.2122 16-Oxo-palmitate_3 14.38 15931626 C19614 269.2122 1-Hydroxy-2-naphthoate 1.32 54675865 C03203 187.0410 2-(Acetamidomethylene)succinate 1.72 21158439 C01215 186.0393 2,2',5,5'-Tetrachlorobenzidine 0.76 27465 C19533 318.9379 2,3-Dihydroxybenzoate_1 9.39 54675818 C00196 153.0182 2,3-Dihydroxybenzoate_2 2.69 54675818 C00196 153.0190 2,3-Dihydroxycyclopentaneundecanoic acid_1 11.54 243756 C14987 285.2073 2,3-Dihydroxycyclopentaneundecanoic acid_2 13.46 243756 C14987 285.2074 2,3-Dihydroxycyclopentaneundecanoic acid_3 12.48 243756 C14987 285.2073 2,3-Dihydroxycyclopentaneundecanoic acid_4 12.01 243756 C14987 285.2073 2,3-Dinor-8-iso prostaglandin F2alpha 11.93 9548881 C14794 325.2022 2,3-Diphenyl-3-(2-pyridinyl)acrylonitrile_1 6.46 3003768 C15084 281.1074 2,3-Diphenyl-3-(2-pyridinyl)acrylonitrile_2 7.46 3003768 C15084 281.1074 2,4-Dichlorobenzoate 11.47 4294268 C06670 188.9508 2,4-Dinitrophenol 11.27 1493 C02496 183.0038 2-Aceto-2-hydroxybutanoate 7.20 21 C00659 145.0494 2-Deoxy-D-ribose 1-phosphate_1 11.39 439287 C00672 213.0148 2-Deoxy-D-ribose 1-phosphate_2 0.80 439287 C00672 213.0165 2-Ethylhexyl phthalate_1 13.66 NOT Found in Database C03343 277.1444 2-Ethylhexyl phthalate_2 13.10 NOT Found in Database C03343 277.1444 2-Ethylhexyl phthalate_3 14.72 NOT Found in Database C03343 277.1444 2-Hydroxy-3-chloropenta-2,4-dienoate 8.85 5281907 C11353 146.9864 2-O-Caffeoylglucarate_1 9.03 5459979 C03062 371.0596 2-O-Caffeoylglucarate_2 10.37 5459979 C03062 371.0597 2-Oxo-3-hydroxy-4-phosphobutanoate 8.96 21145142 C06054 212.9787 2-Oxooctadecanoic acid_1 14.02 439332 C00869 297.2433 2-Oxooctadecanoic acid_2 15.17 439332 C00869 297.2434 2-Oxosuberate 7.43 146903 C16589 187.0602 2-Quinolinecarboxylic acid 7.82 7124 C06325 172.0395 3-(4-Hydroxyphenyl)lactate 7.63 9548580 C03672 181.0494 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al_1 15.83 439479 C01301 433.3323 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al_2 16.76 439479 C01301 433.3324 3-beta-D-Glucopyranuronosyloxy-5-methylisoxazole 0.86 443072 C11107 274.0579 3-Hydroxy-2-methylpyridine-4,5-dicarboxylate 10.44 54683777 C04604 196.0243 3-Methyleneoxindole 7.75 150946 C02796 144.0442 3-Sulfino-L-alanine 0.82 1549098 C00606 152.0010 4,4'-Diaminostilbene dihydrochloride_1 13.01 11954176 C15452 281.0627 4,4'-Diaminostilbene dihydrochloride_2 12.54 11954176 C15452 281.0627 4-Acetamidobutanoate_1 6.91 6991994 C02946 144.0655 4-Acetamidobutanoate_2 7.37 6991994 C02946 144.0655 4-Acetamidobutanoate_3 1.14 6991994 C02946 144.0655 4-Acetamidobutanoate_4 9.38 6991994 C02946 144.0655 4-Hydroxybenzoate_1 10.17 54675830 C00156 137.0231 4-Hydroxybenzoate_2 8.07 54675830 C00156 137.0231 4-Methyl-2-oxopentanoate_1 2.77 70 C00233 129.0545 4-Methyl-2-oxopentanoate_2 7.65 70 C00233 129.0545 4-Methyl-2-oxopentanoate_3 7.14 70 C00233 129.0545 4-Nitrophenol 10.48 980 C00870 138.0185 4-Oxoproline 1.98 107541 C01877 128.0341 4-Pyridoxate 6.18 6723 C00847 182.0449 4-Pyridoxolactone_1 9.32 151228 C00971 164.0343 4-Pyridoxolactone_2 6.57 151228 C00971 164.0343 4-Sulfobenzyl alcohol 8.74 9543135 C06678 187.0062 5-Acetamidopentanoate_1 8.30 439903 C03087 158.0810 5-Acetamidopentanoate_2 7.17 439903 C03087 158.0811 5-Acetylamino-6-formylamino-3-methyluracil 0.80 108214 C16365 225.0610 5-Amino-6-(5'-phosphoribosylamino)uracil 9.06 439462 C01268 353.0487 5-O-Feruloylquinic acid 0.79 9799386 C02572 367.1050 5-Oxo-1,2-campholide_1 10.68 439864 C02952 181.0860 5-Oxo-1,2-campholide_2 11.27 439864 C02952 181.0860 6-Benzylaminopurine 13.32 62389 C11263 224.0923 7-Methyluric acid 0.76 69160 C16355 181.0374 8-Amino-7-oxononanoate 8.34 173 C01092 186.1125 8-Oxoguanine 2.52 65154 C20155 166.0361 9,12,13-TriHOME_1 11.18 9858729 C14833 329.2335 9,12,13-TriHOME_2 11.79 9858729 C14833 329.2335 9,12,13-TriHOME_3 10.64 9858729 C14833 329.2335 Acetyl-maltose 3.65 11349616 C02130 383.1220 Adenine 1.59 190 C00147 134.0459 AL-321 11.87 194620 C17303 354.1176 Allantoin 0.87 204 C01551 157.0357 alpha-Oxo-benzeneacetic acid 9.21 11915 C02137 149.0233 AMP 1.67 6083 C00020 346.0555 Anisatin 9.50 115121 C09294 327.1082 Apiole 11.55 10659 C10429 221.0815 Arginine 0.77 6322 C00062 173.1034 Aspulvinone H 12.50 25245780 C02008 431.1832 Aucubin 8.90 91458 C09771 345.1187 Azelaic acid 9.34 2266 C08261 187.0966 Bakkenolide A 14.33 442173 C09350 233.1542 Bellendine 12.12 442996 C10846 204.1021 Benzylpenicilloic acid 8.95 98994 C16672 351.1018 beta-Cymaropyranose 6.74 441417 C08234 161.0809 Bis(2-ethylhexyl)phthalate 12.92 8343 C03690 389.2695 Botrydial_1 12.30 185781 C09622 309.1712 Botrydial_2 12.63 185781 C09622 309.1710 Bowdichione 10.27 5281705 C10202 297.0379 Camoensine 8.97 442946 C10758 229.1343 Cefuroxime 8.18 5479529 C06894 423.0604 Chenodeoxycholate 12.36 10133 C02528 391.2859 Choline phosphate 8.03 1014 C00588 183.0654 cis-1,2-Dihydro-3-ethylcatechol 8.05 441155 C06727 139.0753 cis-2-Carboxycyclohexyl-acetic acid 9.18 656884 C14112 185.0810 CITRATE 2.08 311 191.0191 Citrate 1.07 311 C00158 191.0191 Coenzyme B 7.76 5462265 C04628 342.0756 Coniferyl alcohol_1 11.26 1549095 C00590 179.0702 Coniferyl alcohol_2 11.69 1549095 C00590 179.0703 Coniferyl alcohol_3 10.68 1549095 C00590 179.0703 Cortol 13.09 246873 C05482 367.2486 Creatine 0.99 586 C00300 130.0609 Cucurbic acid 12.23 5281159 C08482 211.1334 Cyclic GMP-AMP 15.72 71563406 C20640 673.0963 Cyclopiazonic acid 10.98 54682463 C03032 335.1398 Cytidine 0.82 6175 C00475 242.0796 D-2-Hydroxyisocaproate 7.93 439960 C03264 131.0702 D-Arabinono-1,4-lactone 2.40 17723 C00652 147.0287 Dehydroepiandrosterone sulfate 10.69 12594 C04555 367.1585 Dehydrovomifoliol 11.69 688492 C02533 221.1176 D-Glucono-1,5-lactone 0.86 7027 C00198 177.0396 Dibutyl adipate 12.13 7784 C14253 257.1757 Diethyl 2-methyl-3-oxosuccinate 7.97 97750 C04067 201.0760 Dihydrolipoate 0.83 421 C02147 207.0502 Disulfiram 3.35 3117 C01692 295.0426 Dithranol 11.63 2202 C06831 225.0551 Dodecanedioic acid 11.11 12736 C02678 229.1441 D-Ribose 0.82 10975657 C00121 149.0444 D-Xylonate_1 0.80 5460056 C00502 165.0394 D-Xylonate_2 14.02 5460056 C00502 165.0398 D-Xylonate_3 16.81 5460056 C00502 165.0398 Enhydrin_1 11.47 5281441 C09405 463.1613 Enhydrin_2 10.89 5281441 C09405 463.1614 Ethyl (R)-3-hydroxyhexanoate_1 10.37 440150 C03864 159.1016 Ethyl (R)-3-hydroxyhexanoate_2 9.82 440150 C03864 159.1016 Ethyl 3-(N-butylacetamido)propionate 9.56 104150 C18830 214.1443 Ethyl(E,Z)-decadienoate 12.75 5281162 C08486 195.1381 Euparotin acetate_1 10.90 5281456 C09435 417.1557 Euparotin acetate_2 11.34 5281456 C09435 417.1557 Fagomine 1.09 72259 C10144 146.0812 Fenamiphos 0.84 31070 C18659 302.1006 Ferimzone 11.79 9013425 C18579 253.1445 Ferrous lactate_1 1.30 22197 C17382 232.9746 Ferrous lactate_2 0.82 22197 C17382 232.9743 Furmecyclox 15.37 43359 C18912 250.1448 Gemfibrozil 15.08 3463 C07020 249.1493 GLUCONIC ACID 0.81 10690 195.0501 Glucose/Fructose [M+Cl]- 0.79 NOT Found in Database C00293/C01496 215.0321 Glutamine 0.79 5961 C00303 145.0606 Glutarate 0.83 743 C00489 131.0337 Hippurate 8.07 464 C01586 178.0501 Histidine 0.75 6274 C00135 154.0609 Hydrocortisone caproate 12.53 107423 C13422 459.2720 Imazosulfuron 13.88 92433 C18443 411.0321 IMP 1.89 8582 C00130 347.0391 Inosine 6.28 6021 C00294 267.0736 Ketoprofen 0.86 3825 C01716 253.0863 L-Cysteate 0.78 72886 C00506 167.9961 Levetiracetam_1 6.43 5284583 C07841 169.0974 Levetiracetam_2 6.80 5284583 C07841 169.0974 L-Glutamate_1 0.82 33032 C00025 146.0448 L-Glutamate_2 1.47 33032 C00025 146.0448 Lichenin 0.83 439241 C00478 161.0445 L-Leucine_1 2.77 6106 C00123 130.0860 L-Leucine_2 2.41 6106 C00123 130.0860 L-Methionine S-oxide 0.82 158980 C02989 164.0376 L-Phenylalanine 6.45 6140 C00079 164.0708 L-Pipecolate_1 2.82 439227 C00408 128.0704 L-Pipecolate_2 1.98 439227 C00408 128.0724 L-Tyrosine methyl ester 13.45 70652 C03404 194.0816 Malaoxon 1.31 15415 C07498 313.0514 MC-6063 7.77 39975 C11069 324.0101 Methicillin sodium 8.99 23667627 C13973 419.0897 Methyl 2-diazoacetamidohexonate 10.40 439447 C01223 213.1127 MYO-INOSITOL 0.81 892 179.0553 N-(3-Oxohexanoyl)homoserine lactone 11.62 119133 C11839 212.0920 N6-Acetyl-N6-hydroxy-L-lysine 1.36 128888 C03955 203.1030 N-Acetyl-L-citrulline 0.88 656979 C15532 216.0985 N-Acetyl-L-leucine_1 8.35 70912 C02710 172.0969 N-Acetyl-L-leucine_2 7.83 70912 C02710 172.0969 N-Acetylornithine 1.35 439232 C00437 173.0920 N-Benzoyl-4-methoxyanthranilate 11.40 9548581 C04208 270.0784 N-Benzyloxycarbonylglycine 7.64 14349 C03710 208.0608 Neopterin 0.86 4455 C05926 252.0750 N-Formimino-L-glutamate 1.19 439233 C00439 173.0559 Nifuradene 0.79 9568055 C19272 223.0455 N'-Phosphoguanidinoethyl methyl phosphate_1 2.38 440365 C04503 276.0176 N'-Phosphoguanidinoethyl methyl phosphate_2 2.74 440365 C04503 276.0176 N-Succinyl-LL-2,6-diaminoheptanedioate 8.19 440333 C04421 289.1015 Oxaloglutarate_1 0.77 440718 C05533 203.0195 Oxaloglutarate_2 2.17 440718 C05533 203.0180 Penicillin G_1 8.20 5904 C05551 333.0918 Penicillin G_2 9.37 5904 C05551 333.0918 Penicillin G_3 7.40 5904 C05551 333.0917 Phaseolic acid 0.80 5281786 C10483 295.0475 Phenisopham 12.28 94578 C19061 341.1502 Phenylmercury acetate 1.31 16682730 C11151 337.0125 Phthalate 8.27 181977 C01606 165.0182 Phytuberin_1 12.89 442387 C09709 293.1759 Phytuberin_2 12.24 442387 C09709 293.1760 Phytuberin_3 13.26 442387 C09709 293.1759 Pimelate 7.97 385 C02656 159.0652 Probenecid 12.43 4911 C07372 284.0960 PS-5 10.86 196445 C17370 297.0914 Pyraclonil 6.21 11563984 C18613 313.0975 Pyridafenthion 7.76 8381 C18762 339.0576 Pyridoxine 3.19 1054 C00314 168.0656 Quinalphos 11.06 26124 C11030 297.0467 Rapanone 14.55 100659 C10399 321.2101 Rishitin 14.11 108064 C09715 221.1541 Rugosinone 12.47 442350 C09634 352.0834 Sebacic acid 9.97 5192 C08277 201.1125 Sedoheptulose 0.87 102926 C02076 209.0662 Sinapyl alcohol 0.76 5280507 C02325 209.0805 S-Sulfo-L-cysteine 0.81 115015 C05824 199.9684 Suberic acid_1 8.68 10457 C08278 173.0811 Suberic acid_2 9.15 10457 C08278 173.0811 Taurine 0.76 1123 C00245 124.0062 Taurocholate 9.93 6675 C05122 514.2837 Taurodeoxycholate 10.52 10594 C05463 498.2895 Tauropine 0.84 3082376 C01616 196.0279 TDE 0.71 6294 C06636 316.9474 Threonate_1 2.32 5460407 C01620 135.0287 Threonate_2 0.80 5460407 C01620 135.0287 Threonine 0.79 6288 C00188 118.0496 Thymyl acetate_1 12.71 68252 C09909 191.1068 Thymyl acetate_2 12.20 68252 C09909 191.1068 Tolbutamide 11.52 5505 C07148 269.0970 Toluene-4-sulfonate 7.45 85570 C06677 171.0112 Traumatic acid 10.79 5283028 C16308 227.1284 Triadimenol 7.79 41368 C11127 294.1017 Triethylene glycol diglycidyl ether 8.99 16058 C19537 261.1345 Trimetaphosphoric acid 0.93 510 C02466 238.8912 Triphosphate 0.72 NOT Found in Database C00536 256.9019 Tryptophan 7.76 6305 C00806 203.0820 Tryptophan-2,3,3-D3 7.76 NOT Found in Database 206.1007 Tyrosine 3.65 6057 C01536 180.0658 Urate 2.11 1175 C00366 167.0202 Ureidoacrylate 1.96 1751484 C20254 129.0309 Uridine_1 3.05 6029 C00299 243.0618 Uridine_2 1.61 6029 C00299 243.0617 Valine 1.22 6287 C16436 116.0703 Volkenin 12.60 181811 C08344 286.0924 Xanthine 2.64 1188 C00385 151.0248 Zeatin 6.75 449093 C00371 218.1027 Zingerone_1 10.43 31211 C17497 193.0860 Zingerone_2 12.81 31211 C17497 193.0860 METABOLITES_END #END