#METABOLOMICS WORKBENCH amitch_20151112_9037451_mwtab.txt DATATRACK_ID:412 efahy_20151226_124353 STUDY_ID:ST000288 ANALYSIS_ID:AN000459 PROJECT_ID:PR000230 VERSION 1 CREATED_ON December 26, 2015, 12:43 pm #PROJECT PR:PROJECT_TITLE Identification of Factors Influencing Nucleoside Analog Sensitivity PR:PROJECT_SUMMARY The metabolomic profiles of cytogenetically different AML cell lines are PR:PROJECT_SUMMARY associated with variability in response of these cell lines to nucleoside PR:PROJECT_SUMMARY analogs. The treatment with nucleoside analog (cytarabine) would result in PR:PROJECT_SUMMARY changes in the metabolomic profile of the AML cell lines. PR:INSTITUTE University of Florida PR:DEPARTMENT Pharmacotherapy and Translational Research PR:LAST_NAME Lamba PR:FIRST_NAME Jatinder PR:ADDRESS - PR:EMAIL jlamba@cop.ufl.edu PR:PHONE 352-273-6425 #STUDY ST:STUDY_TITLE Metabolomic profiling of AML Cell Lines ST:STUDY_TYPE In vitro study ST:STUDY_SUMMARY In vitro study with AML cell lines that are treated with different ST:STUDY_SUMMARY concentrations of cytarabine (nucleoside analog). 8 AML cell lines were ST:STUDY_SUMMARY incubated for 24hr with 0uM, 1uM and 10uM ara-C. After 24hr the cells were ST:STUDY_SUMMARY washed and pellets were stored in -80°C for genomic and metabolomic analysis. ST:INSTITUTE University of Florida ST:DEPARTMENT SECIM ST:LAST_NAME Bhise ST:FIRST_NAME Neha ST:ADDRESS - ST:EMAIL nbhise@cop.ufl.edu ST:PHONE 352-294-5745 ST:NUM_GROUPS 3 ST:TOTAL_SUBJECTS 24 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:SUBJECT_COMMENTS Lamba_Subjects_20150210.docx #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - Lamba_HL60_1 Cytarabin Treatment (uM):0 SUBJECT_SAMPLE_FACTORS - Lamba_HL60_2 Cytarabin Treatment (uM):1 SUBJECT_SAMPLE_FACTORS - Lamba_HL60_3 Cytarabin Treatment (uM):10 SUBJECT_SAMPLE_FACTORS - Lamba_MV-411_1 Cytarabin Treatment (uM):0 SUBJECT_SAMPLE_FACTORS - Lamba_MV-411_2 Cytarabin Treatment (uM):1 SUBJECT_SAMPLE_FACTORS - Lamba_MV-411_3 Cytarabin Treatment (uM):10 SUBJECT_SAMPLE_FACTORS - Lamba_Kasumi1_1 Cytarabin Treatment (uM):0 SUBJECT_SAMPLE_FACTORS - Lamba_Kasumi1_2 Cytarabin Treatment (uM):1 SUBJECT_SAMPLE_FACTORS - Lamba_Kasumi1_3 Cytarabin Treatment (uM):10 SUBJECT_SAMPLE_FACTORS - Lamba_THP1_1 Cytarabin Treatment (uM):0 SUBJECT_SAMPLE_FACTORS - Lamba_THP1_2 Cytarabin Treatment (uM):1 SUBJECT_SAMPLE_FACTORS - Lamba_THP1_3 Cytarabin Treatment (uM):10 SUBJECT_SAMPLE_FACTORS - Lamba_AML193_1 Cytarabin Treatment (uM):0 SUBJECT_SAMPLE_FACTORS - Lamba_AML193_2 Cytarabin Treatment (uM):1 SUBJECT_SAMPLE_FACTORS - Lamba_AML193_3 Cytarabin Treatment (uM):10 SUBJECT_SAMPLE_FACTORS - Lamba_KG1_1 Cytarabin Treatment (uM):0 SUBJECT_SAMPLE_FACTORS - Lamba_KG1_2 Cytarabin Treatment (uM):1 SUBJECT_SAMPLE_FACTORS - Lamba_KG1_3 Cytarabin Treatment (uM):10 SUBJECT_SAMPLE_FACTORS - Lamba_MOLM16_1 Cytarabin Treatment (uM):0 SUBJECT_SAMPLE_FACTORS - Lamba_MOLM16_2 Cytarabin Treatment (uM):1 SUBJECT_SAMPLE_FACTORS - Lamba_MOLM16_3 Cytarabin Treatment (uM):10 SUBJECT_SAMPLE_FACTORS - Lamba_ME1_1 Cytarabin Treatment (uM):0 SUBJECT_SAMPLE_FACTORS - Lamba_ME1_2 Cytarabin Treatment (uM):1 SUBJECT_SAMPLE_FACTORS - Lamba_ME1_3 Cytarabin Treatment (uM):10 #COLLECTION CO:COLLECTION_SUMMARY See protocol file CO:COLLECTION_PROTOCOL_FILENAME Lamba_Collection_20150210.docx CO:SAMPLE_TYPE Cells #TREATMENT TR:TREATMENT_SUMMARY See treatment file TR:TREATMENT_PROTOCOL_FILENAME Lamba_Treatment_20150210.docx #SAMPLEPREP SP:SAMPLEPREP_SUMMARY See files SP:SAMPLEPREP_PROTOCOL_FILENAME cell_pellet_preparation.pdf, Appendix C_Protein_DNA_quant.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Scientific-Dionex Ultimate 3000 CH:COLUMN_NAME ACE Excel 2 C18-PFP (100 x 2.1mm, 2um) CH:METHODS_FILENAME Metabolomics_LCMSProtocol.pdf CH:INTERNAL_STANDARD Appendix A - Internal Standard Prep GLCMS.pdf #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 area MS_METABOLITE_DATA_START Samples Lamba_HL60_2 Lamba_MV-411_1 Lamba_HL60_3 Lamba_MV-411_3 Lamba_KG1_2 Lamba_MOLM16_3 Lamba_HL60_1 Lamba_MV-411_2 Lamba_THP1_1 Lamba_KG1_3 Lamba_AML193_2 Lamba_AML193_3 Lamba_MOLM16_2 Lamba_ME1_1 Lamba_AML193_1 Lamba_ME1_3 Lamba_ME1_2 Lamba_KG1_1 Lamba_MOLM16_1 Lamba_THP1_2 Lamba_THP1_3 Lamba_Kasumi1_2 Lamba_Kasumi1_1 Lamba_Kasumi1_3 Factors Cytarabin Treatment (uM):1 Cytarabin Treatment (uM):0 Cytarabin Treatment (uM):10 Cytarabin Treatment (uM):10 Cytarabin Treatment (uM):1 Cytarabin Treatment (uM):10 Cytarabin Treatment (uM):0 Cytarabin Treatment (uM):1 Cytarabin Treatment (uM):0 Cytarabin Treatment (uM):10 Cytarabin Treatment (uM):1 Cytarabin Treatment (uM):10 Cytarabin Treatment (uM):1 Cytarabin Treatment (uM):0 Cytarabin Treatment (uM):0 Cytarabin Treatment (uM):10 Cytarabin Treatment (uM):1 Cytarabin Treatment (uM):0 Cytarabin Treatment (uM):0 Cytarabin Treatment (uM):1 Cytarabin Treatment (uM):10 Cytarabin Treatment (uM):1 Cytarabin Treatment (uM):0 Cytarabin Treatment (uM):10 3'-CMP 1.11E+05 2.75E+05 2.17E+05 5.73E+05 3.72E+04 1.28E+05 1.22E+04 9.79E+05 4.33E+05 2.63E+04 4.66E+04 2.32E+05 2.94E+05 8.27E+03 7.64E+04 642 1.4E+03 1.4E+04 5.62E+04 7.53E+05 8.25E+05 2.52E+04 3.77E+04 1.27E+05 3-METHYL-2-OXOVALERIC ACID 2.13E+05 1.1E+05 2.19E+05 4.51E+05 4.28E+05 6.87E+05 8.01E+04 4.51E+05 2.58E+05 4.16E+05 1.03E+04 1.63E+05 3.3E+05 5.84E+04 1.93E+05 1.16E+05 1.25E+05 3.63E+05 6.88E+05 3.4E+04 1.35E+05 2E+05 3.47E+05 2.69E+05 4-HYDROXYBENZALDEHYDE 4.16E+05 8.88E+05 5.08E+05 4.14E+05 3.74E+05 9E+05 5.68E+05 4.72E+05 6.96E+05 8.8E+05 3.53E+05 4.76E+05 5.57E+05 8.3E+05 1.07E+06 4.58E+05 3.1E+05 6.96E+05 4.62E+05 6.59E+05 3.18E+05 4.8E+05 3.43E+05 2.86E+05 4-Hydroxybenzenesulfonic Acid 4.91E+03 2.57E+05 1.02E+04 1.44E+06 1.83E+05 4.57E+06 3.96E+03 1.91E+06 4.46E+05 1.91E+05 5.38E+03 2.87E+03 2.09E+06 4.09E+03 9.62E+04 3.75E+04 2.37E+04 1.47E+05 4.67E+06 3.83E+05 3.37E+05 1.58E+05 1.1E+05 2.17E+05 4-METHYL-2-OXO-PENTANOIC ACID 4.11E+06 3.62E+06 4.64E+06 4.63E+06 5.28E+06 5.65E+06 4.06E+06 4.2E+06 4.46E+06 5.4E+06 3.83E+06 3.93E+06 8.16E+05 4.54E+06 3.93E+06 4.26E+06 3.27E+06 4.76E+06 6.08E+06 4.42E+06 4.28E+06 4.26E+06 3.96E+06 3.92E+06 5-OXO-L-PROLINE 4.65E+06 6.4E+06 9.24E+06 7.32E+06 1.29E+07 9.02E+06 3.06E+06 4E+07 4.58E+06 5.35E+06 5.01E+06 2.03E+07 2.34E+07 8.6E+06 6.31E+07 4.61E+06 1.69E+07 9.02E+06 9.73E+06 1.18E+07 2.58E+06 8.7E+06 6.01E+06 4.83E+06 ADENINE 6.91E+05 8.18E+05 3.33E+06 3.07E+06 2.62E+06 3.6E+06 3.02E+05 9.71E+06 1.32E+06 1.14E+06 2.67E+05 4.27E+05 1.58E+05 1.29E+06 9.86E+04 9.71E+05 1.32E+06 1.48E+06 8.69E+06 2.92E+06 1.15E+06 6.68E+05 3.96E+05 9.58E+05 ADENOSINE 1.12E+05 4.18E+04 1.9E+05 1.43E+05 6E+04 1.92E+05 6.27E+04 2E+05 4.28E+05 2.64E+04 2E+05 2.35E+05 6.99E+04 7.1E+03 4.5E+04 5.14E+03 3.53E+03 5.21E+04 3.51E+05 3.74E+05 2.72E+05 1.69E+04 7.52E+04 1.19E+05 ADENOSINE 2',3'-CYCLIC MONOPHOSPHATE 4.7E+05 1.91E+05 1.32E+06 2.88E+05 9.54E+04 1.22E+04 1.75E+05 4.07E+05 3.29E+06 1.15E+06 2.99E+05 8.15E+05 0 5.13E+03 1.46E+05 0 638 1.76E+05 8.06E+03 2.67E+06 1.86E+06 6.64E+03 1.27E+05 3.02E+04 ADENOSINE 5'-MONOPHOSPHATE 7.83E+06 5.63E+06 1.92E+07 1.75E+07 2.36E+07 1.97E+07 3.14E+06 4.08E+07 1.57E+07 1.16E+07 3.36E+06 5.01E+06 2.17E+06 9.31E+06 3.31E+06 8.37E+06 8.57E+06 7.65E+06 4.43E+07 1.98E+07 9.84E+06 5.28E+06 6.82E+06 1.48E+07 ADP 3.41E+06 2.39E+06 8.42E+06 9.85E+06 8.07E+06 5.9E+06 1.35E+06 1.62E+07 3.02E+06 2.83E+06 2.97E+06 3.58E+06 7.58E+05 4.88E+06 1.58E+06 3.58E+06 4.49E+06 3.93E+06 1.11E+07 6.75E+05 2.08E+05 1.27E+06 9.75E+05 2.31E+06 ALDOPENTOSE 1.28E+05 2.29E+04 3.4E+05 7E+05 5.05E+06 2.95E+05 8.89E+03 1.14E+06 6.68E+05 5.43E+04 6.33E+04 2.39E+05 2.65E+04 2E+04 1.38E+05 3.46E+04 1.59E+04 2.41E+04 2.77E+05 1.03E+06 1.29E+05 2.83E+04 6.19E+04 3.07E+05 ALPHA-KETOGLUTARIC ACID 2E+05 1.22E+05 1.77E+05 2.06E+05 2.13E+05 2.53E+05 1.96E+05 2.37E+05 3.79E+04 1.38E+05 1.52E+05 3.03E+05 4.08E+05 1.64E+05 5.13E+05 1.81E+05 2.7E+05 2.2E+05 4.83E+04 1.24E+05 6.88E+04 2.35E+05 2.82E+05 2.58E+05 Arachidonic Acid (20:4) 3.13E+06 1.19E+07 1.8E+06 5.69E+06 8.17E+06 1.18E+04 6.63E+06 3.11E+06 2.89E+04 5.28E+07 4.68E+06 3.11E+06 2.62E+04 8.43E+06 1.33E+06 1.91E+07 6.63E+05 2.74E+06 2.81E+05 2.74E+05 5.04E+04 6.62E+05 1.47E+07 2.23E+07 ASPARAGINE 1.1E+06 3.27E+05 1.86E+06 1.41E+06 3.04E+05 1.87E+06 3.14E+05 1.93E+06 1.39E+06 4.63E+05 3.19E+05 5.16E+05 6.71E+05 9.45E+05 8.37E+05 7.73E+05 7.11E+05 2.9E+05 3.37E+06 2.34E+06 5.74E+05 1.94E+05 2.27E+05 6.2E+05 ASPARTATE 4.21E+06 1.48E+06 8.68E+06 7.89E+06 1.71E+06 5.31E+06 7.8E+05 1.65E+07 3.11E+06 9.64E+05 1.84E+06 5.07E+06 5.2E+06 3.28E+06 1.45E+07 1.92E+06 4.4E+06 9.04E+05 9.9E+06 6.14E+06 1.79E+06 2.93E+06 1.53E+06 3.71E+06 C12H22O11-DISACCHARIDE-(6C/6C; GLC-GLC/GLC-FRC/GAL-GLC) 3.09E+05 2.99E+05 1.68E+05 2.82E+06 5.65E+07 3.13E+05 1.7E+05 2.72E+05 3.02E+05 2.4E+05 2.31E+05 2.75E+06 2.8E+05 2.28E+05 1.28E+06 2.76E+05 3.13E+05 3.64E+05 3.13E+05 3.87E+05 2.28E+05 2.33E+05 2.83E+05 2.49E+05 C6H12O6-HEXOSE/KETOSE/INOSITOL 6.79E+05 8.97E+05 1.01E+06 8.7E+06 1.11E+08 1.16E+05 2.96E+05 2.59E+06 3.16E+06 9.72E+05 6.78E+05 1.33E+06 6.65E+05 1.71E+05 9.97E+05 5.71E+05 4.5E+05 1.91E+05 7E+05 7.81E+06 3.39E+06 4.24E+05 8.16E+05 5.4E+05 CITRAMALATE 1.66E+05 2.08E+05 1.34E+05 2.26E+05 3.59E+05 1.59E+05 1.59E+05 2E+05 1.65E+05 1.54E+05 1.52E+05 1.76E+05 2.06E+05 2.09E+05 7.72E+05 2.21E+05 7.43E+04 2.37E+05 1.82E+05 1.68E+05 5.89E+04 1.28E+05 1.65E+05 1.48E+05 CITRATE 2.37E+06 1.49E+06 4.54E+06 2.45E+06 1.09E+08 8.26E+06 1.67E+06 2.81E+06 2.05E+06 1.16E+07 4.52E+06 5.6E+06 9E+05 4.59E+06 8.22E+06 5.57E+06 3.5E+06 8.96E+06 2.7E+07 8.53E+05 6.34E+05 2.8E+06 3.23E+06 5.81E+06 CMP 9.95E+05 8.38E+05 2.56E+06 3.51E+06 6.01E+06 3.48E+06 4.05E+05 4.8E+06 4.65E+06 2.8E+06 6.32E+05 8.22E+05 3.74E+05 1.04E+06 3.91E+05 1.94E+06 1.23E+06 1.12E+06 6.54E+06 3.39E+06 8.46E+05 7.7E+05 8.77E+05 4.23E+06 CREATINE 6.92E+04 7.3E+04 1.51E+05 4.66E+05 1.94E+04 1.24E+06 7.92E+03 1.02E+06 1.04E+06 1.99E+04 8.42E+03 4.03E+03 1.17E+05 1.09E+04 5.53E+04 1.87E+04 2.4E+04 6.81E+03 1.77E+06 8.44E+05 1.88E+05 2.15E+04 1.4E+04 8.92E+04 Creatine-D3 9.27E+05 7.18E+05 9.03E+05 9.03E+05 5.02E+05 9.82E+05 9.3E+05 9.13E+05 1.2E+06 9.17E+05 7.58E+05 9.74E+05 1.12E+06 1.06E+06 8.15E+05 9.65E+05 7.74E+05 8.83E+05 1.79E+06 7.58E+05 7.99E+05 1.01E+06 1.08E+06 9.95E+05 CYTIDINE 8.7E+04 2.49E+05 7.25E+04 5.24E+05 3.09E+06 3.02E+06 3.54E+04 1.07E+06 4.61E+06 1.72E+06 1.97E+05 3.2E+05 3.73E+05 8.63E+05 7.59E+04 7.08E+05 6.23E+05 6.59E+05 7.94E+06 2.98E+06 3.21E+05 1.05E+05 5.3E+05 1.68E+06 D-(+)-RAFFINOSE 1.89E+03 947 688 1.13E+03 3.19E+06 1.69E+03 0 962 1.99E+04 2.56E+03 1.15E+03 860 1.48E+03 762 8.02E+03 713 2.2E+03 5.3E+03 2.71E+03 1.63E+04 1.64E+03 746 2.56E+03 1.7E+03 D-GLUCOSAMINE 6-PHOSPHATE 9.5E+05 3.47E+05 6.52E+05 1.44E+06 2.74E+04 3.64E+04 6.66E+04 1.41E+06 3.22E+05 5.71E+04 2.24E+05 1.95E+05 2.1E+04 1.39E+05 7.71E+04 1.61E+05 1.05E+05 2.88E+04 4.87E+04 3.49E+05 3.49E+05 5.33E+04 1.03E+04 7.18E+04 DIHYDROXYACETONE PHOSPHATE 3.98E+05 1.94E+05 1.95E+06 8.69E+06 8.43E+04 3.19E+05 6.98E+03 2.11E+07 2.78E+04 9.96E+04 5.07E+04 2.21E+05 1.13E+04 3.73E+04 1.67E+04 1.33E+05 1.66E+05 3.36E+03 1.42E+06 2.35E+06 4.42E+04 1.33E+05 1.6E+05 2.2E+06 Docosahexaenoic Acid (22:6) 2.16E+06 9.45E+06 1.39E+06 4.19E+06 6.72E+06 4.74E+03 5.33E+06 2.25E+06 2.22E+04 4.14E+07 2.69E+06 1.95E+06 4.81E+03 9.32E+06 7.74E+05 1.76E+07 5.67E+05 2.32E+06 2.12E+05 1.41E+05 3.55E+04 4.25E+05 1.08E+07 1.47E+07 D-RIBOSE 5-PHOSPHATE 1.26E+06 8.86E+05 1.77E+06 3.56E+06 9.32E+05 3.17E+06 1.63E+05 6.06E+06 1.63E+06 6.08E+05 1.1E+06 2.88E+06 5.17E+05 8.25E+05 5.95E+05 1.14E+06 8.88E+05 2.92E+05 2.79E+06 1.74E+06 9.05E+05 7.59E+05 1.1E+06 1.72E+06 GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE 1.58E+06 2.07E+05 4.15E+06 2.22E+06 2.37E+06 2.41E+05 2.45E+05 6.93E+06 2.68E+05 3.23E+05 1.24E+05 6.44E+05 2.54E+05 1.46E+05 9.44E+05 1.28E+05 1.53E+05 6.46E+04 8.97E+04 6.77E+05 4.17E+04 2.89E+04 1.37E+05 1.64E+05 GLUCOSE/FRUCTOSE [M+Cl]- 3.74E+06 2.29E+06 7.44E+06 3.01E+07 2.94E+08 1.01E+07 4.68E+05 1.48E+07 1.03E+07 2.41E+06 1.91E+06 6.24E+06 2.24E+06 5.02E+06 2.95E+06 3.53E+06 2.91E+06 1.46E+06 1.31E+07 3.49E+07 9.77E+06 4.45E+06 2.97E+06 7.02E+06 Glyceraldehyde 2.3E+06 1E+05 1.02E+06 2.48E+06 3.03E+07 1.78E+06 2.04E+06 1.97E+06 4.31E+05 1.7E+05 3.11E+05 1.35E+06 5.95E+05 1.85E+06 7.59E+05 1.69E+06 3.94E+05 1.01E+05 7.33E+05 3.92E+06 1.48E+06 6.26E+05 1.1E+06 1.32E+06 GLYCERALDEHYDE/LACTATE 1.49E+07 1.25E+07 2.11E+07 1.92E+07 2.17E+07 2.02E+07 1.61E+07 7.68E+07 1.55E+07 1.62E+07 1.49E+07 2.63E+07 3.95E+07 2.14E+07 1.2E+08 1.5E+07 2.71E+07 2.59E+07 1.69E+07 2.71E+07 1.06E+07 2.13E+07 2.34E+07 1.92E+07 GUANINE 7.05E+05 4.04E+05 1.58E+06 2.57E+06 3.86E+05 1.02E+06 1.23E+05 3.99E+06 5.33E+06 3.92E+05 4.18E+05 1.19E+06 1.33E+05 3.42E+05 2.75E+05 3.44E+05 2.42E+05 1.91E+05 1.64E+06 5.1E+06 6.14E+05 3.47E+05 9.8E+05 3.06E+06 Guanosine 9.86E+05 1.22E+06 1.61E+06 2.77E+06 4.89E+05 1.45E+06 4.12E+05 5.78E+06 4.59E+06 7.18E+05 2.52E+06 3.44E+06 1.54E+06 6.59E+05 1.15E+06 4.83E+05 4.37E+05 5.15E+05 2.23E+06 3.04E+06 2.28E+06 4.78E+05 1.19E+06 2.13E+06 GUANOSINE 5'-MONOPHOSPHATE 5.52E+06 4.76E+06 1.27E+07 1.04E+07 2.23E+07 1.69E+07 4.16E+06 2.05E+07 1.28E+07 1.43E+07 3.76E+06 4.01E+06 1.62E+06 7.46E+06 3.75E+06 5.75E+06 5.36E+06 8.77E+06 3.97E+07 1.06E+07 5.85E+06 3.09E+06 4.52E+06 1E+07 HEXOSE-PHOSPHATE 4.62E+06 1.21E+06 6.99E+06 2.24E+07 3.37E+06 4.6E+06 3.97E+05 2.25E+07 2.64E+06 1.16E+06 1.42E+06 4.34E+06 7.87E+05 2.55E+06 8.15E+05 6.03E+06 4.8E+06 4.19E+05 4.01E+06 6.75E+06 8.02E+05 1.53E+06 1.71E+06 6.62E+06 HYPOXANTHINE 2.29E+06 1.39E+06 7.59E+06 9.31E+06 3.32E+06 6.23E+06 3.78E+05 1.99E+07 1.18E+07 3.61E+06 1.05E+06 3.48E+06 3.29E+05 1.21E+06 6.73E+05 1.26E+06 9.39E+05 1.32E+06 1.21E+07 2.02E+07 1.04E+06 8.77E+05 2.94E+06 1.1E+07 INOSINE 1.2E+06 2.39E+06 3.04E+06 3.72E+06 1.27E+06 3.85E+06 4.81E+05 1.12E+07 5.38E+06 2E+06 2.91E+06 4.08E+06 1.61E+06 1.15E+06 1.45E+06 8.92E+05 7.71E+05 1.18E+06 5.62E+06 5.09E+06 2.6E+06 1.05E+06 2.63E+06 4.22E+06 ISOCITRIC ACID 1.27E+05 3.68E+04 4.3E+05 2.48E+05 9.68E+05 4.82E+05 7.63E+04 2.41E+05 1.98E+05 2.89E+05 5.81E+04 1.65E+05 3.96E+04 5.5E+04 1.75E+05 2.99E+05 7.33E+04 2.81E+05 1.07E+06 1.18E+05 2.17E+04 1.51E+05 1.61E+05 2.75E+05 L-ARGININE 1.38E+06 1.03E+06 1.98E+06 1.76E+06 8.17E+05 2.6E+06 1.02E+06 1.68E+06 2.06E+06 1.7E+06 4.39E+05 5.29E+05 6.86E+05 1.64E+06 2.53E+05 1.46E+06 1.15E+06 7.14E+05 3.68E+06 1.44E+06 8.31E+05 1.95E+05 7.66E+05 1.1E+06 L-GLUTAMINE 1.9E+06 7.37E+05 3.17E+06 2.49E+06 4.5E+05 3.25E+06 8.94E+05 2.65E+06 4.12E+06 1.02E+06 1.99E+06 2.55E+06 1.01E+06 2.3E+06 1.05E+06 1.61E+06 1.07E+06 6.3E+05 6.22E+06 4.11E+06 1.03E+06 3.23E+05 3.06E+05 3.88E+05 L-HISTIDINE 1.1E+06 1.02E+06 3.24E+06 2.12E+06 6.31E+05 3.11E+06 6.12E+05 4.05E+06 1.43E+06 9.04E+05 3.89E+05 1.27E+06 1.12E+06 1.4E+06 5.06E+06 8.17E+05 1.34E+06 5.76E+05 5.78E+06 1.74E+06 5.13E+05 4.37E+05 7.83E+05 1.5E+06 Linoleic Acid (18:2) 3.38E+05 5.78E+06 2.54E+05 2.83E+06 7.44E+05 1.04E+05 5.93E+05 1.35E+06 1.02E+05 7E+06 9.77E+05 6.12E+05 1.1E+05 3.63E+05 2.6E+05 7.1E+05 1.22E+05 2.85E+05 1.19E+05 1.57E+05 9.64E+04 1.66E+05 1.32E+06 2.01E+06 LL-2,6-DIAMINOHEPTANEDIOATE 1.92E+05 3.41E+05 4.6E+05 5.39E+05 2.55E+05 4.8E+05 1.03E+05 6.12E+05 3.07E+06 1.64E+05 1.02E+05 1.24E+05 4.96E+04 6.21E+04 4.7E+04 5.01E+04 4.52E+04 1.67E+05 6.69E+05 3.65E+06 6.91E+05 8.85E+04 7.55E+04 1.28E+05 L-METHIONINE 1.01E+06 5.39E+05 1.73E+06 2.06E+06 1.03E+06 3.1E+06 3.93E+05 2.44E+06 1.96E+06 8.18E+05 2.79E+05 6.09E+05 3.37E+05 8.92E+05 2.64E+05 9.53E+05 7.45E+05 3.24E+05 5.5E+06 1.29E+06 3.94E+05 1.7E+05 4.07E+05 7.03E+05 L-SERINE 1.12E+06 6.81E+05 1.69E+06 1.26E+06 4.76E+05 2.31E+06 5.58E+05 3.38E+06 8.06E+05 7.87E+05 4.78E+05 1.36E+06 3.47E+06 1.42E+06 5.23E+06 1.09E+06 1.74E+06 7.34E+05 3.36E+06 1.18E+06 4.93E+05 6.79E+05 8.04E+05 9.75E+05 L-TYROSINE 1.53E+06 6.98E+05 2.83E+06 3.35E+06 1.47E+06 3.83E+06 5.78E+05 4.56E+06 2.81E+06 1.09E+06 3.84E+05 1.44E+06 7.02E+05 1.16E+06 1.39E+06 1.11E+06 1.14E+06 4.75E+05 6.27E+06 1.83E+06 5.29E+05 2.38E+05 5.76E+05 9.42E+05 MALATE 1.95E+06 2.26E+06 3.28E+06 3.76E+06 1.22E+07 2.93E+06 7.61E+05 1.13E+07 2.35E+06 1.67E+06 1.17E+06 2.55E+06 1.26E+06 1.67E+06 6.45E+06 1.54E+06 1.54E+06 1.89E+06 6.16E+06 3.43E+06 1.85E+06 1.62E+06 2.15E+06 3.16E+06 Mono-(2-Ethylhexyl) Phthalate 3.01E+06 2.5E+06 2.8E+06 3E+06 2.46E+06 3.11E+06 2.77E+06 3.06E+06 2.61E+06 2.97E+06 2.26E+06 2.82E+06 3.01E+06 2.86E+06 2.51E+06 3.07E+06 2.39E+06 2.59E+06 3.05E+06 2.62E+06 2.96E+06 3E+06 2.93E+06 2.98E+06 Mono-(2-Ethylhexyl) Phthalate Dimer 1.09E+07 5.65E+07 5.54E+06 2.06E+07 7.57E+06 3.63E+05 1.62E+07 1.78E+07 3.95E+05 3.91E+07 1.87E+07 1.25E+07 1.01E+06 6.33E+06 6.84E+06 9.2E+06 3.4E+05 4.37E+06 2.66E+05 8.41E+05 2.5E+05 1.18E+06 2.82E+07 3.51E+07 N-ACETYL-DL-SERINE 1.69E+05 1.69E+05 4.22E+05 4.79E+05 3.17E+05 2.4E+05 7.93E+04 1.3E+06 2.07E+05 1.73E+05 1.07E+05 4.81E+05 4.1E+05 2.72E+05 1.62E+06 2.67E+05 4.65E+05 1.75E+05 4.29E+05 3.73E+05 5.99E+04 1.84E+05 1.25E+05 1.6E+05 N-ACETYL-L-ASPARTIC ACID 5.2E+05 1.43E+06 1.42E+06 3.78E+06 1.64E+06 4.05E+06 1.86E+05 1E+07 2.63E+06 8.58E+05 3.49E+05 5.87E+05 5.98E+05 3.86E+06 3.39E+05 3.46E+06 3.13E+06 6.78E+05 8.56E+06 2.87E+06 5.98E+05 1.86E+06 2.23E+06 4.89E+06 N-ACETYLNEURAMINATE 4.14E+06 3.17E+06 5.37E+06 5.73E+06 1.03E+07 1.37E+07 2.81E+06 6.84E+06 1.44E+07 8.09E+06 1.57E+07 1.95E+07 2.78E+06 1.49E+07 7.96E+06 1.52E+07 1.44E+07 7.2E+06 1.11E+07 1.33E+07 5.77E+06 6.98E+06 1.17E+07 1.65E+07 N-METHYL-D-ASPARTIC ACID 9.24E+06 3.62E+06 1.97E+07 1.65E+07 8.41E+06 1.82E+07 3.36E+06 3.19E+07 2.12E+07 5.41E+06 3.04E+06 5.43E+06 2.37E+06 5.93E+06 3.36E+06 6.27E+06 5.27E+06 3.8E+06 3.83E+07 2.15E+07 5.24E+06 3.01E+06 4.78E+06 1.05E+07 PHOSPHOCHOLINE 1.13E+06 1.1E+06 1.21E+06 1.37E+06 7.98E+06 1.47E+06 1.32E+06 1.76E+06 1.8E+06 1.76E+06 7.67E+05 7.97E+05 6.45E+05 1.59E+06 4.63E+05 8.18E+05 2.59E+05 1.76E+06 1.59E+06 2.17E+06 1.43E+06 9.84E+05 1.45E+06 1.94E+06 Salicylic Acid-D4 1.39E+07 1.02E+07 1.3E+07 1.46E+07 1.3E+07 1.46E+07 1.34E+07 1.54E+07 1.36E+07 1.37E+07 1.06E+07 1.3E+07 1.47E+07 1.42E+07 1.16E+07 1.41E+07 1.08E+07 1.33E+07 2.44E+07 7.49E+06 9.09E+06 1.41E+07 1.52E+07 1.45E+07 SUCCINATE 1.52E+06 1.81E+06 1.79E+06 2.17E+06 2.24E+06 1.91E+06 1.36E+06 2.53E+06 2.01E+06 1.41E+06 1.33E+06 1.63E+06 1.01E+06 1.53E+06 4.34E+06 1.93E+06 1.24E+06 1.77E+06 2.63E+06 1.91E+06 1.13E+06 1.34E+06 1.69E+06 1.66E+06 Succinic-2,2,3,3-D4 Acid 6.69E+06 5.15E+06 6.62E+06 7.38E+06 7.29E+06 7.43E+06 6.76E+06 7.67E+06 9.52E+06 6.57E+06 5.67E+06 7.16E+06 7.48E+06 7.62E+06 6.46E+06 7.34E+06 5.87E+06 6.64E+06 1.49E+07 6.03E+06 5.9E+06 7.17E+06 7.68E+06 7.24E+06 TAURINE 1.96E+06 3.88E+05 2.73E+06 1.81E+06 1.52E+06 1.12E+06 3.82E+05 4.55E+06 3.64E+05 6.31E+05 8.26E+05 1.38E+06 3.11E+05 1.7E+06 1.06E+06 1.51E+06 1.82E+06 5.6E+05 1.88E+06 7.25E+05 1.66E+05 1.85E+06 1.22E+06 3.13E+06 THREONINE/HOMOSERINE 1.01E+06 8.04E+05 1.99E+06 1.39E+06 3.37E+05 2.16E+06 5.86E+05 3.13E+06 1.6E+06 9.73E+05 8.76E+05 1.12E+06 1.21E+06 1.19E+06 1.91E+06 9.87E+05 1.11E+06 7.58E+05 3.98E+06 1.13E+06 6.06E+05 1.42E+05 4.89E+05 7.38E+05 Tryptophan-2,3,3-D3 1.14E+07 7.97E+06 1.07E+07 1.22E+07 1.17E+07 1.2E+07 1.03E+07 1.12E+07 1.55E+07 1.07E+07 9.24E+06 1.11E+07 1.15E+07 1.2E+07 1.06E+07 1.18E+07 9.53E+06 9.47E+06 2.29E+07 9.71E+06 9.38E+06 1.25E+07 1.28E+07 1.22E+07 UDP 6.58E+05 9.49E+05 2.32E+06 3.08E+06 2.51E+06 4.63E+05 3.47E+05 3.41E+06 6.08E+05 2.97E+05 7.11E+05 1.06E+06 4.91E+04 7.62E+05 4.95E+05 5.87E+05 7.26E+05 8.01E+05 1.67E+06 3.28E+04 3.91E+04 1.87E+05 7.05E+04 1.77E+05 URACIL 3.12E+05 3.45E+05 6.91E+05 3.02E+05 8.6E+04 8.38E+04 5.82E+04 3.73E+05 2.14E+06 8.01E+05 9.98E+04 1.87E+05 1.06E+05 8.21E+03 8.86E+04 5.83E+03 1.97E+04 1.98E+05 1.05E+05 2.3E+06 1.46E+06 2.21E+04 2.99E+04 3.79E+04 URIDINE 2.65E+06 2E+06 6.54E+06 1.02E+07 4.31E+06 7.2E+06 6.78E+05 1.8E+07 1.22E+07 2.83E+06 2.35E+06 2.72E+06 2.47E+06 1.84E+06 9.65E+05 1.7E+06 1.19E+06 1.24E+06 2.1E+07 1.22E+07 3.46E+06 6.36E+05 2.31E+06 6.42E+06 URIDINE-5-MONOPHOSPHATE 5.37E+06 4.94E+06 1.1E+07 1.4E+07 1.55E+07 1.35E+07 2.26E+06 2.39E+07 1.37E+07 8.75E+06 2.47E+06 3.21E+06 2.12E+06 4.72E+06 2.79E+06 4.87E+06 4.5E+06 5.08E+06 2.83E+07 1.38E+07 5.25E+06 4.86E+06 6.44E+06 1.23E+07 UROCANATE 1.83E+05 2.39E+05 8.19E+05 1.89E+05 3.33E+05 3.75E+05 1.38E+05 1.95E+06 2.11E+05 1.4E+05 2.1E+05 1.37E+06 1.16E+06 5.41E+05 4.44E+06 1.59E+05 1.45E+06 5.07E+05 1.99E+05 6.04E+05 9.99E+04 4.16E+05 3.11E+05 2.07E+05 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention Index PubChem CID mass spectrum 3'-CMP 1.63 6131 322.0439 3-METHYL-2-OXOVALERIC ACID 6.74 47 129.0554 4-HYDROXYBENZALDEHYDE 8.04 126 121.0295 4-Hydroxybenzenesulfonic Acid 7.04 4765 172.9916 4-METHYL-2-OXO-PENTANOIC ACID 7.09 70 129.0554 5-OXO-L-PROLINE 1.86 7405 128.0353 ADENINE 1.76 190 134.0473 ADENOSINE 5.70 60961 266.0890 ADENOSINE 2',3'-CYCLIC MONOPHOSPHATE 3.52 101812 328.0443 ADENOSINE 5'-MONOPHOSPHATE 1.70 6083 346.0566 ADP 1.10 6022 426.0216 ALDOPENTOSE 0.80 NOT Found in Database 149.0454 ALPHA-KETOGLUTARIC ACID 1.24 51 145.0121 Arachidonic Acid (20:4) 15.99 444899 303.2336 ASPARAGINE 0.71 6267 131.0464 ASPARTATE 0.72 83887 132.0302 C12H22O11-DISACCHARIDE-(6C/6C; GLC-GLC/GLC-FRC/GAL-GLC) 0.89 NOT Found in Database 341.1094 C6H12O6-HEXOSE/KETOSE/INOSITOL 0.75 NOT Found in Database 179.0564 CITRAMALATE 2.28 1081 147.0297 CITRATE 1.95 311 191.0201 CMP 1.07 6131 322.0438 CREATINE 0.91 586 130.0622 Creatine-D3 0.91 NOT Found in Database 133.0811 CYTIDINE 1.67 6175 242.0781 D-(+)-RAFFINOSE 0.89 439242 503.1624 D-GLUCOSAMINE 6-PHOSPHATE 0.72 440997 258.0384 DIHYDROXYACETONE PHOSPHATE 0.72 668 168.9903 Docosahexaenoic Acid (22:6) 15.75 445580 327.2334 D-RIBOSE 5-PHOSPHATE 0.74 439167 229.0114 GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE 0.75 NOT Found in Database 195.0506 GLUCOSE/FRUCTOSE [M+Cl]- 0.72 NOT Found in Database 215.0328 Glyceraldehyde 0.79 751 89.0238 GLYCERALDEHYDE/LACTATE 1.25 NOT Found in Database 89.0238 GUANINE 1.55 764 150.0419 Guanosine 6.24 6802 282.0844 GUANOSINE 5'-MONOPHOSPHATE 1.98 6804 362.0509 HEXOSE-PHOSPHATE 0.72 NOT Found in Database 259.0221 HYPOXANTHINE 2.08 790 135.0310 INOSINE 6.12 6021 267.0735 ISOCITRIC ACID 1.13 1198 191.0200 L-ARGININE 0.71 6322 173.1040 L-GLUTAMINE 0.73 5961 145.0619 L-HISTIDINE 0.70 6274 154.0623 Linoleic Acid (18:2) 16.26 5280450 279.2322 LL-2,6-DIAMINOHEPTANEDIOATE 0.85 439283 189.0880 L-METHIONINE 1.43 6137 148.0436 L-SERINE 0.70 5951 104.0349 L-TYROSINE 3.41 6057 180.0664 MALATE 1.08 92824 133.0142 Mono-(2-Ethylhexyl) Phthalate 13.54 20393 277.1440 Mono-(2-Ethylhexyl) Phthalate Dimer 13.64 20393 540.3284 N-ACETYL-DL-SERINE 1.10 352294 146.0456 N-ACETYL-L-ASPARTIC ACID 1.50 65065 174.0409 N-ACETYLNEURAMINATE 0.81 439197 308.0978 N-METHYL-D-ASPARTIC ACID 0.76 22880 146.0458 PHOSPHOCHOLINE 0.74 1014 218.0323 Salicylic Acid-D4 9.95 46782907 141.0492 SUCCINATE 2.32 1110 117.0191 Succinic-2,2,3,3-D4 Acid 2.29 NOT Found in Database 121.0443 TAURINE 0.72 1123 124.0071 THREONINE/HOMOSERINE 0.73 NOT Found in Database 118.0510 Tryptophan-2,3,3-D3 7.64 NOT Found in Database 206.1011 UDP 0.88 6031 402.9952 URACIL 1.78 1174 111.0197 URIDINE 2.88 6029 243.0626 URIDINE-5-MONOPHOSPHATE 1.26 6030 323.0274 UROCANATE 2.02 736715 137.0354 METABOLITES_END #END