#METABOLOMICS WORKBENCH debbyreed1_20180413_141909 DATATRACK_ID:1368 STUDY_ID:ST000962 ANALYSIS_ID:AN001576 PROJECT_ID:PR000660 VERSION 1 CREATED_ON April 24, 2018, 12:21 pm #PROJECT PR:PROJECT_TITLE Metabolomics Involved in Early-Life Single Pulse Antibiotic Exposures PR:PROJECT_TYPE Timecourse treatment Vs control PR:PROJECT_SUMMARY The mice liver samples were extracted and analyzed using broad spectrum GCMS fo r PR:PROJECT_SUMMARY the identification of compounds distinguishing the groups . PR:INSTITUTE University of North Carolina PR:DEPARTMENT NIH Eastern Regional Comprehensive Metabolomics Resource Core (UNC NRI ERCMRC) PR:LABORATORY UNC NRI ERCMRC GCMS Core PR:LAST_NAME Sumner PR:FIRST_NAME Susan PR:ADDRESS 500 Laureate Way Kannapolis NC 28081 PR:EMAIL susan_sumner@unc.edu PR:PHONE 1-919-622-4456 #STUDY ST:STUDY_TITLE Metabolomics Involved in Early-Life Single Pulse Antibiotic Exposures - Liver ST:STUDY_TITLE (part I) ST:STUDY_TYPE Timecourse treatment Vs control ST:STUDY_SUMMARY The mice liver samples were extracted and analyzed using broad spectrum GCMS fo r ST:STUDY_SUMMARY the identification of compounds distinguishing the groups . ST:INSTITUTE University of North Carolina ST:DEPARTMENT NIH Eastern Regional Comprehensive Metabolomics Resource Core (UNC NRI ERCMRC) ST:LABORATORY UNC NRI ERCMRC GCMS Core ST:LAST_NAME Sumner ST:FIRST_NAME Susan ST:ADDRESS 500 Laureate Way Kannapolis NC 28081 ST:EMAIL susan_sumner@unc.edu ST:PHONE 1-919-622-4456 ST:NUM_GROUPS 10 ST:TOTAL_SUBJECTS 86 ST:NUM_MALES 30 ST:NUM_FEMALES 56 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - Graphical ID Factor 1:Group SUBJECT_SAMPLE_FACTORS - BL_45 Factor 1:Control-15 SUBJECT_SAMPLE_FACTORS - BL_46 Factor 1:Control-15 SUBJECT_SAMPLE_FACTORS - BL_47 Factor 1:Control-15 SUBJECT_SAMPLE_FACTORS - BL_48 Factor 1:Control-15 SUBJECT_SAMPLE_FACTORS - BL_49 Factor 1:Control-15 SUBJECT_SAMPLE_FACTORS - BL_50 Factor 1:Control-15 SUBJECT_SAMPLE_FACTORS - BL_51 Factor 1:Control-15 SUBJECT_SAMPLE_FACTORS - BL_52 Factor 1:Control-15 SUBJECT_SAMPLE_FACTORS - BL_53 Factor 1:Control-15 SUBJECT_SAMPLE_FACTORS - BL_54 Factor 1:Control-15 SUBJECT_SAMPLE_FACTORS - BL_37 Factor 1:Control-23 SUBJECT_SAMPLE_FACTORS - BL_38 Factor 1:Control-23 SUBJECT_SAMPLE_FACTORS - BL_39 Factor 1:Control-23 SUBJECT_SAMPLE_FACTORS - BL_40 Factor 1:Control-23 SUBJECT_SAMPLE_FACTORS - BL_41 Factor 1:Control-23 SUBJECT_SAMPLE_FACTORS - BL_42 Factor 1:Control-23 SUBJECT_SAMPLE_FACTORS - BL_43 Factor 1:Control-23 SUBJECT_SAMPLE_FACTORS - BL_44 Factor 1:Control-23 SUBJECT_SAMPLE_FACTORS - BL_76 Factor 1:Control-23 SUBJECT_SAMPLE_FACTORS - BL_77 Factor 1:Control-23 SUBJECT_SAMPLE_FACTORS - BL_78 Factor 1:Control-23 SUBJECT_SAMPLE_FACTORS - BL_79 Factor 1:Control-23 SUBJECT_SAMPLE_FACTORS - BL_10 Factor 1:Control-42 SUBJECT_SAMPLE_FACTORS - BL_17 Factor 1:Control-42 SUBJECT_SAMPLE_FACTORS - BL_18 Factor 1:Control-42 SUBJECT_SAMPLE_FACTORS - BL_19 Factor 1:Control-42 SUBJECT_SAMPLE_FACTORS - BL_20 Factor 1:Control-42 SUBJECT_SAMPLE_FACTORS - BL_21 Factor 1:Control-42 SUBJECT_SAMPLE_FACTORS - BL_22 Factor 1:Control-42 SUBJECT_SAMPLE_FACTORS - BL_23 Factor 1:Control-42 SUBJECT_SAMPLE_FACTORS - BL_24 Factor 1:Control-42 SUBJECT_SAMPLE_FACTORS - BL_7 Factor 1:Control-42 SUBJECT_SAMPLE_FACTORS - BL_72 Factor 1:Control-42 SUBJECT_SAMPLE_FACTORS - BL_73 Factor 1:Control-42 SUBJECT_SAMPLE_FACTORS - BL_74 Factor 1:Control-42 SUBJECT_SAMPLE_FACTORS - BL_75 Factor 1:Control-42 SUBJECT_SAMPLE_FACTORS - BL_8 Factor 1:Control-42 SUBJECT_SAMPLE_FACTORS - BL_80 Factor 1:Control-42 SUBJECT_SAMPLE_FACTORS - BL_81 Factor 1:Control-42 SUBJECT_SAMPLE_FACTORS - BL_68 Factor 1:Control-70 SUBJECT_SAMPLE_FACTORS - BL_69 Factor 1:Control-70 SUBJECT_SAMPLE_FACTORS - BL_70 Factor 1:Control-70 SUBJECT_SAMPLE_FACTORS - BL_71 Factor 1:Control-70 SUBJECT_SAMPLE_FACTORS - BL_27 Factor 1:PAT15 SUBJECT_SAMPLE_FACTORS - BL_28 Factor 1:PAT15 SUBJECT_SAMPLE_FACTORS - BL_29 Factor 1:PAT15 SUBJECT_SAMPLE_FACTORS - BL_30 Factor 1:PAT15 SUBJECT_SAMPLE_FACTORS - BL_31 Factor 1:PAT15 SUBJECT_SAMPLE_FACTORS - BL_32 Factor 1:PAT15 SUBJECT_SAMPLE_FACTORS - BL_33 Factor 1:PAT15 SUBJECT_SAMPLE_FACTORS - BL_34 Factor 1:PAT15 SUBJECT_SAMPLE_FACTORS - BL_35 Factor 1:PAT15 SUBJECT_SAMPLE_FACTORS - BL_36 Factor 1:PAT15 SUBJECT_SAMPLE_FACTORS - BL_25 Factor 1:PAT23 SUBJECT_SAMPLE_FACTORS - BL_26 Factor 1:PAT23 SUBJECT_SAMPLE_FACTORS - BL_63 Factor 1:PAT23 SUBJECT_SAMPLE_FACTORS - BL_64 Factor 1:PAT23 SUBJECT_SAMPLE_FACTORS - BL_65 Factor 1:PAT23 SUBJECT_SAMPLE_FACTORS - BL_66 Factor 1:PAT23 SUBJECT_SAMPLE_FACTORS - BL_67 Factor 1:PAT23 SUBJECT_SAMPLE_FACTORS - BL_1 Factor 1:PAT42 SUBJECT_SAMPLE_FACTORS - BL_11 Factor 1:PAT42 SUBJECT_SAMPLE_FACTORS - BL_12 Factor 1:PAT42 SUBJECT_SAMPLE_FACTORS - BL_13 Factor 1:PAT42 SUBJECT_SAMPLE_FACTORS - BL_14 Factor 1:PAT42 SUBJECT_SAMPLE_FACTORS - BL_15 Factor 1:PAT42 SUBJECT_SAMPLE_FACTORS - BL_16 Factor 1:PAT42 SUBJECT_SAMPLE_FACTORS - BL_2 Factor 1:PAT42 SUBJECT_SAMPLE_FACTORS - BL_3 Factor 1:PAT42 SUBJECT_SAMPLE_FACTORS - BL_4 Factor 1:PAT42 SUBJECT_SAMPLE_FACTORS - BL_5 Factor 1:PAT42 SUBJECT_SAMPLE_FACTORS - BL_59 Factor 1:PAT42 SUBJECT_SAMPLE_FACTORS - BL_6 Factor 1:PAT42 SUBJECT_SAMPLE_FACTORS - BL_60 Factor 1:PAT42 SUBJECT_SAMPLE_FACTORS - BL_61 Factor 1:PAT42 SUBJECT_SAMPLE_FACTORS - BL_62 Factor 1:PAT42 SUBJECT_SAMPLE_FACTORS - BL_55 Factor 1:PAT70 SUBJECT_SAMPLE_FACTORS - BL_56 Factor 1:PAT70 SUBJECT_SAMPLE_FACTORS - BL_57 Factor 1:PAT70 SUBJECT_SAMPLE_FACTORS - BL_58 Factor 1:PAT70 SUBJECT_SAMPLE_FACTORS - BL_85 Factor 1:Resoration-Control SUBJECT_SAMPLE_FACTORS - BL_86 Factor 1:Resoration-Control SUBJECT_SAMPLE_FACTORS - BL_9 Factor 1:Resoration-Control SUBJECT_SAMPLE_FACTORS - BL_82 Factor 1:Resoration-PAT SUBJECT_SAMPLE_FACTORS - BL_83 Factor 1:Resoration-PAT SUBJECT_SAMPLE_FACTORS - BL_84 Factor 1:Resoration-PAT SUBJECT_SAMPLE_FACTORS - BLP_10 Factor 1:Total Pool SUBJECT_SAMPLE_FACTORS - BLP_11 Factor 1:Total Pool SUBJECT_SAMPLE_FACTORS - BLP_12 Factor 1:Total Pool SUBJECT_SAMPLE_FACTORS - BLP_14 Factor 1:Total Pool SUBJECT_SAMPLE_FACTORS - BLP_15 Factor 1:Total Pool SUBJECT_SAMPLE_FACTORS - BLP_16 Factor 1:Total Pool SUBJECT_SAMPLE_FACTORS - BLP_17 Factor 1:Total Pool SUBJECT_SAMPLE_FACTORS - BLP_18 Factor 1:Total Pool SUBJECT_SAMPLE_FACTORS - BLP_2 Factor 1:Total Pool SUBJECT_SAMPLE_FACTORS - BLP_3 Factor 1:Total Pool SUBJECT_SAMPLE_FACTORS - BLP_4 Factor 1:Total Pool SUBJECT_SAMPLE_FACTORS - BLP_5 Factor 1:Total Pool SUBJECT_SAMPLE_FACTORS - BLP_6 Factor 1:Total Pool SUBJECT_SAMPLE_FACTORS - BLP_8 Factor 1:Total Pool SUBJECT_SAMPLE_FACTORS - BLP_9 Factor 1:Total Pool #COLLECTION CO:COLLECTION_SUMMARY livers were collected via standard operating procedures . CO:SAMPLE_TYPE Liver CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY PAT15= NOD mice received antibiotics and sacrificed at age of day at 15 ; TR:TREATMENT_SUMMARY Control-15=NOD mice received no antibiotics and sacrificed at age of day at 15 ; TR:TREATMENT_SUMMARY PAT23= NOD mice received antibiotics and sacrificed at age of day at 23 ; TR:TREATMENT_SUMMARY Control-23=NOD mice received no antibiotics and sacrificed at age of day at 23 ; TR:TREATMENT_SUMMARY PAT42= NOD mice received antibiotics and sacrificed at age of day at 42 ; TR:TREATMENT_SUMMARY Control-42=NOD mice received no antibiotics and sacrificed at age of day at 42 ; TR:TREATMENT_SUMMARY PAT70= NOD mice received antibiotics and sacrificed at age of day at 70 ; TR:TREATMENT_SUMMARY Control-70=NOD mice received no antibiotics and sacrificed at age of day a t TR:TREATMENT_SUMMARY 70; Restoration-PAT= C57 mice received poo from NOD mice give n TR:TREATMENT_SUMMARY antibiotics Restoration-Control= C57 mice received poo from NOD mice given n o TR:TREATMENT_SUMMARY antibiotics Comments Treatment (Abiotic, Biotic, Intervention) treate d TR:TREATMENT_SUMMARY with antibiotics at 5 to 10 days vehicle treated with antibiotics at 5 to 1 0 TR:TREATMENT_SUMMARY days vehicle treated with antibiotics at 5 to 10 days vehicle treated wit h TR:TREATMENT_SUMMARY antibiotics at 5 to 10 days vehicle Treated with poo from NOD mice give n TR:TREATMENT_SUMMARY antibiotics. Treated with poo from NOD mice given vehicle . #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Extraction, Solvent Removal, Resuspension, Solvent Removal, Two-ste p SP:SAMPLEPREP_SUMMARY Derivatization and Addition of FAME Marker s SP:PROCESSING_METHOD Liver tissue were frozen on dry ice and weighed at approximate 100 mg to a MagNa SP:PROCESSING_METHOD Lyser tube with 10 to 15 ceramic beads inside. The ice-cold homogenization SP:PROCESSING_METHOD buffer (50% acetonitrile) was added with the mass/volume ratio at 1 mg tissue SP:PROCESSING_METHOD per 5 µL buffer. The homogenization was carried on at 4,500 rpm for two 30 sec SP:PROCESSING_METHOD pulses by the MagNA Lyser. The homogenized mixture was centrifuged at 14,000 rpm SP:PROCESSING_METHOD for 5 min at -4 °C for the supernatant. Aliquots of 100 µL homogenized SP:PROCESSING_METHOD supernatant of the study sample (equal to 20 mg tissue) were mixed with 1000 µL SP:PROCESSING_METHOD of cold degassed 3:3:2 ACN:ISP:H20 solution in a 2 mL snap cap tube. Samples are SP:PROCESSING_METHOD vortex and shaken for 5 min, and then centrifuged at 4 °C for 2 min at 14000 SP:PROCESSING_METHOD rcf. The supernatant was split into (2)-450 µL fractions, one fraction was SP:PROCESSING_METHOD archived in -80°C the second fraction was subject t complete sample processing. SP:PROCESSING_METHOD Transfer supernatant to a new vial. Evaporate supernatant to complete dryness at SP:PROCESSING_METHOD room temp. SP:PROCESSING_STORAGE_CONDITIONS On ice SP:EXTRACTION_METHOD (step 1) 3:3:2 Acetonitrile:Isopropanol:H2O, (step 2) 1:1 Acetonitrile:H2O SP:EXTRACT_STORAGE -80℃ SP:SAMPLE_RESUSPENSION Samples resuspended in 200 µL of 1:1 ACN:H2O. Evaporated to dryness w/speed SP:SAMPLE_RESUSPENSION vac. SP:SAMPLE_DERIVATIZATION Formation of methoximes by adding 10µL of 40mg/mL MeOx in pyridine to each SP:SAMPLE_DERIVATIZATION sample. Placed onto Thermomixer for 90 min at 30⁰C. Then FAME retention index SP:SAMPLE_DERIVATIZATION markers and MSTFA added to each sample for derivatization step. Samples returned SP:SAMPLE_DERIVATIZATION to Thermomixer for 45 min at 70⁰C. SP:SAMPLE_SPIKING Fatty acid methyl esters (FAME) #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY GCMS analysis is based on the Oliver Fiehn metho d CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Leco Pegasus 4D GC CH:COLUMN_NAME Restek Rtx-5Sil MS (30 x 0.25mm, 0.25um) CH:FLOW_GRADIENT constant flow CH:FLOW_RATE 1 mL/min CH:COLUMN_TEMPERATURE Initial Oven Temp 100⁰C, hold 60 sec. Ramp rate 20⁰C/min to 330⁰C, hold 5 CH:COLUMN_TEMPERATURE min. CH:COLUMN_PRESSURE 14.05psi CH:INJECTION_TEMPERATURE 250⁰C CH:RETENTION_INDEX FAME retention index markers C8-C30 CH:SAMPLE_INJECTION 1.0 µL CH:ANALYTICAL_TIME 20 min CH:OVEN_TEMPERATURE Initial Oven Temp100⁰C, hold 60 sec. Ramp rate 20⁰C/min to 330⁰C, hold 5 CH:OVEN_TEMPERATURE min. CH:TRANSFERLINE_TEMPERATURE 280⁰C #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Leco Pegasus 4D GCxGC TOF MS:INSTRUMENT_TYPE GC x GC-TOF MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:HELIUM_FLOW 1 mL/min MS:ION_SOURCE_TEMPERATURE 250⁰C MS:IONIZATION_ENERGY 70eV MS:SOURCE_TEMPERATURE 250⁰C MS:DATAFORMAT netcdf MS:RESOLUTION_SETTING 1200 MS:SCAN_RANGE_MOVERZ 50-750 MS:SCANNING 20 spectra/sec MS:MS_RESULTS_FILE ST000962_AN001576_Results.txt UNITS:m/z #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS m/z MS_METABOLITE_DATA_START Samples BL_1 BL_10 BL_11 BL_12 BL_13 BL_14 BL_15 BL_16 BL_17 BL_18 BL_19 BL_2 BL_20 BL_21 BL_22 BL_23 BL_24 BL_25 BL_26 BL_27 BL_28 BL_29 BL_3 BL_30 BL_31 BL_32 BL_33 BL_34 BL_35 BL_36 BL_37 BL_38 BL_39 BL_4 BL_40 BL_41 BL_42 BL_43 BL_44 BL_45 BL_46 BL_47 BL_48 BL_49 BL_5 BL_50 BL_51 BL_52 BL_53 BL_54 BL_55 BL_56 BL_57 BL_58 BL_59 BL_6 BL_60 BL_61 BL_62 BL_63 BL_64 BL_65 BL_66 BL_67 BL_68 BL_69 BL_7 BL_70 BL_71 BL_72 BL_73 BL_74 BL_75 BL_76 BL_77 BL_78 BL_79 BL_8 BL_80 BL_81 BL_82 BL_83 BL_84 BL_85 BL_86 BL_9 BLP_10 BLP_11 BLP_12 BLP_14 BLP_15 BLP_16 BLP_17 BLP_18 BLP_2 BLP_3 BLP_4 BLP_5 BLP_6 BLP_8 BLP_9 Factors Factor 1:PAT42 Factor 1:Control-42 Factor 1:PAT42 Factor 1:PAT42 Factor 1:PAT42 Factor 1:PAT42 Factor 1:PAT42 Factor 1:PAT42 Factor 1:Control-42 Factor 1:Control-42 Factor 1:Control-42 Factor 1:PAT42 Factor 1:Control-42 Factor 1:Control-42 Factor 1:Control-42 Factor 1:Control-42 Factor 1:Control-42 Factor 1:PAT23 Factor 1:PAT23 Factor 1:PAT15 Factor 1:PAT15 Factor 1:PAT15 Factor 1:PAT42 Factor 1:PAT15 Factor 1:PAT15 Factor 1:PAT15 Factor 1:PAT15 Factor 1:PAT15 Factor 1:PAT15 Factor 1:PAT15 Factor 1:Control-23 Factor 1:Control-23 Factor 1:Control-23 Factor 1:PAT42 Factor 1:Control-23 Factor 1:Control-23 Factor 1:Control-23 Factor 1:Control-23 Factor 1:Control-23 Factor 1:Control-15 Factor 1:Control-15 Factor 1:Control-15 Factor 1:Control-15 Factor 1:Control-15 Factor 1:PAT42 Factor 1:Control-15 Factor 1:Control-15 Factor 1:Control-15 Factor 1:Control-15 Factor 1:Control-15 Factor 1:PAT70 Factor 1:PAT70 Factor 1:PAT70 Factor 1:PAT70 Factor 1:PAT42 Factor 1:PAT42 Factor 1:PAT42 Factor 1:PAT42 Factor 1:PAT42 Factor 1:PAT23 Factor 1:PAT23 Factor 1:PAT23 Factor 1:PAT23 Factor 1:PAT23 Factor 1:Control-70 Factor 1:Control-70 Factor 1:Control-42 Factor 1:Control-70 Factor 1:Control-70 Factor 1:Control-42 Factor 1:Control-42 Factor 1:Control-42 Factor 1:Control-42 Factor 1:Control-23 Factor 1:Control-23 Factor 1:Control-23 Factor 1:Control-23 Factor 1:Control-42 Factor 1:Control-42 Factor 1:Control-42 Factor 1:Resoration-PAT Factor 1:Resoration-PAT Factor 1:Resoration-PAT Factor 1:Resoration-Control Factor 1:Resoration-Control Factor 1:Resoration-Control Factor 1:Total Pool Factor 1:Total Pool Factor 1:Total Pool Factor 1:Total Pool Factor 1:Total Pool Factor 1:Total Pool Factor 1:Total Pool Factor 1:Total Pool Factor 1:Total Pool Factor 1:Total Pool Factor 1:Total Pool Factor 1:Total Pool Factor 1:Total Pool Factor 1:Total Pool Factor 1:Total Pool 1-monopalmitin 1493.978563 1205.483503 1352.711004 830.1414977 775.1301083 1222.070005 936.2906077 1626.429706 910.737569 1250.354986 845.4436237 932.4003868 1329.955355 2666.391646 1067.162323 1277.545947 1330.116381 3447.910163 1713.416682 1268.126366 840.7914002 1020.985835 1521.706233 1230.774796 955.0753576 1955.926161 2028.165428 2739.596554 2698.820149 958.8387701 2768.951754 1144.408123 887.2480002 2162.127786 2052.724608 1001.873127 1216.970007 1588.511164 1009.067755 1598.031909 994.0866238 1057.683211 1819.099816 956.4055146 705.789853 1462.532353 1484.103427 1078.068304 1523.399415 1037.592396 2397.687857 2066.029772 1497.208456 157.8375873 970.0385251 2161.324686 1096.583872 1384.608278 2475.522879 1547.377181 1248.214993 1049.726311 1076.526574 1442.308236 1708.34282 3616.571388 826.9865617 1312.830689 943.8684868 2368.051911 1191.445445 1748.178395 1449.181064 1324.982651 1101.636901 1175.083707 1259.271629 1008.674486 1138.408604 1022.285767 2153.767893 1381.502346 1767.204787 2608.708159 1371.315039 1529.220971 1519.580156 1318.517988 876.9145221 1502.792 1107.814761 1889.753815 1693.13408 1291.088857 993.8678128 1083.171595 1194.535854 1521.452886 866.8616848 1837.687201 1635.341882 2-hydroxybutanoic acid 44084.51377 19917.93604 68026.00839 37781.795 61913.60509 36512.87286 22668.92491 58039.49116 59915.51199 28282.51416 65316.95079 18116.65338 39417.89653 59456.04033 48888.83345 73061.07387 82330.40818 11800.3958 27605.37764 48941.214 26360.31181 23792.00453 47849.40369 26688.37979 23834.50858 13707.72678 67460.85617 11395.99983 10554.15333 20242.49355 71591.91811 8111.994222 19262.36367 66574.7403 66194.9856 6901.196453 108541.9038 102937.8363 61727.639 24735.04467 8344.327444 6247.801572 17306.79175 9839.901165 46032.28639 4473.904293 30650.72529 14011.13379 42589.95405 26908.70872 5247.420503 50503.64143 55277.4067 40735.58791 75372.14569 23530.19926 81419.71371 20100.10105 101162.2257 5968.246889 49466.44737 37550.4886 33304.46778 51818.95161 12609.86655 38432.035 19309.5255 101974.6588 59503.08253 64825.89467 3759.955878 84544.03069 78330.89905 53490.54961 68755.27868 78340.27981 56911.1046 30391.00084 110813.5755 116770.5497 58049.41157 96854.66183 47053.57957 95253.10063 66166.17752 7077.007015 45207.32657 41736.07216 57323.69629 40546.0326 36726.16276 41040.96082 43332.29131 34582.04212 47108.81364 42993.32001 53329.14198 42932.06476 46380.10114 47567.5682 40882.11756 2-hydroxyglutaric acid 1165.357262 3723.604599 818.2073585 999.8345294 284.7989357 4810.044358 2246.086033 1248.334386 68.40031812 7738.66614 1858.947035 5794.925335 523.6044703 1737.12213 1653.496242 423.6924535 653.1962728 1621.643207 1869.859075 490.6099743 3039.611053 8088.596315 569.7551243 6546.746044 2763.362234 2116.451611 2589.453567 1213.588264 2582.769594 4378.978986 2531.69724 5361.83602 7651.990036 907.5915982 1711.800067 4367.001687 1451.449897 3173.868434 2591.303519 5297.509118 7292.671366 9731.471926 1160.168923 1003.076432 573.3702329 2262.750504 975.0399935 2611.640801 909.0855046 10987.77598 4827.098155 3789.795576 1110.723669 2440.411926 8716.641315 787.9188828 2516.243266 1080.729647 3431.135171 10633.66915 3076.6431 1752.435659 11059.61415 9126.431335 568.2759039 6395.796762 2167.696313 1535.202436 1833.006044 717.9933393 4280.850722 2492.341707 5074.986443 2173.721538 4861.33357 5928.69173 2539.64837 1661.848713 1060.670918 1818.795777 20818.41876 19519.34931 24233.02477 17032.27907 21664.23646 1636.615241 3682.876437 3454.533317 3989.557999 3356.123652 3244.75983 3235.816163 3289.707182 3120.672062 3377.97901 3308.375452 3749.139512 3704.945348 4210.838511 3694.674313 3753.852957 3-phosphoglycerate 1668.748413 11206.30859 5579.018897 21519.14779 8205.155545 19858.09427 16653.83572 18775.84171 3499.182941 4513.523693 9657.435633 7196.688739 8702.306297 17537.57202 2974.909557 10020.64995 6819.021139 46600.50094 21025.85758 4404.013512 4234.735972 43616.55404 458.2812956 44864.81194 20521.89653 25400.28585 30213.24383 52633.18765 42629.23753 65273.31451 3990.591459 79650.33858 48278.16776 2052.701849 8338.296552 40848.36807 8936.396797 7207.698571 2751.206441 21185.59132 67653.02736 50163.28034 11832.59664 14068.14696 9363.478716 5811.666407 73307.52815 19340.15744 7869.658441 67220.65101 2902.603381 4445.282934 11916.33419 11171.39368 4969.734265 1054.100138 7663.913244 9057.543707 26254.14614 4829.91297 3987.829954 11433.12448 14920.98843 7637.945656 2738.269665 6290.83031 2843.080647 1478.446467 4131.705085 106187.2366 4247.20718 7481.681964 6256.011956 25967.15999 8780.255084 7851.649114 4128.394233 3158.103959 11573.94539 5192.842397 2947.261327 2274.88587 2961.874039 2864.408563 1023.721617 8026.115349 15563.43011 13800.3264 17643.09024 15905.10774 15905.94512 15376.70993 14799.62823 13989.49924 13808.70957 12332.32469 14799.19303 14192.701 16999.40629 17409.35907 14871.74762 alanine 5326852.094 5503500.322 4829826.854 3202607.027 5190196.849 3451038.041 3988371.141 2846755.906 3624043.921 5528981.448 8173784.967 4830822.07 3785169.084 8946201.916 3866732.094 5400972.653 7887922.274 8976957.671 5969907.263 6811667.616 6908376.052 4472271.339 4571343.538 5835147.054 4489923.344 8574244.251 6787432.736 9651818.595 8520783.833 6303099.277 12632510.51 4954786.932 5340764.187 6620704.984 12096564.36 6991730.676 7144342.574 4880354.149 7137991.969 10323289.47 5057922.472 4055814.061 8813307.701 6777432.194 5585911.951 3569117.424 4881504.215 6055264.39 5148114.882 4422198.023 8357002.24 9988681.434 5237290.632 5925000.435 6611685.127 5386702.787 8589046.087 5513495.458 3537558.303 12970284.39 8862555.51 8319587.44 8533445.51 9282179.009 9931627.914 10695072.34 7186985.272 6377550.056 7583035.582 12087781.6 3885990.388 5525642.643 8618439.541 9248990.146 8824359.371 5195575.753 9858047.316 5370916.304 6720431.869 6980928.474 7660236.143 8137025.4 9042657.509 8213891.319 6043817.373 5011304.853 6831641.32 5085280.25 4096922.254 2992255.107 6909908.094 5649039.53 5556562.361 6790275.854 5515031.071 6888522.107 5639073.499 7265417.492 6331279.939 5537288.866 4316047.473 aminomalonic acid 132251.517 41092.25378 138914.6457 60964.4125 115986.8217 246305.4205 26999.26897 38587.41667 70702.49549 10660.88753 38225.02712 35534.32275 112963.3804 52101.23541 52082.53722 67278.15703 81881.2369 3708.805443 272.6567416 135746.9025 25247.76462 356.3172042 78925.82993 32883.47589 71698.28941 19515.30822 29613.20798 21750.97552 21254.01458 26869.01522 36271.94171 14065.09481 17051.22987 211675.4643 28302.11997 40567.04639 64870.50872 81875.08236 108104.5975 17218.29374 52657.40092 14197.33286 104291.3015 154320.5227 51319.66066 134366.2902 137570.8024 84117.48385 81191.82183 31055.88326 20920.95006 19056.84289 99918.07993 56120.03103 37655.61637 92979.46101 40713.13443 4493.237659 100784.3473 56364.99702 30258.87066 48777.57175 8725.917274 11820.44304 43213.57446 44312.5419 43890.64127 54967.69062 42995.46602 210438.3539 7997.882081 63266.92072 9563.263754 71082.81926 56306.88121 121519.2275 1185.40374 55616.4055 120731.8577 53683.4318 79959.25998 32241.05865 7281.228754 20039.57904 31554.76677 37118.94769 65434.95236 58918.08557 39903.64152 60997.25386 41245.4549 42778.14025 33011.32336 46212.38464 27711.79428 28476.38502 44640.30623 45457.1376 48354.76233 78110.93644 59791.47282 arabitol 102656.7058 74586.61292 65191.89604 71905.2313 92702.75505 66990.00934 73781.28927 87799.93167 95731.94523 52119.823 109358.9044 90243.57964 100434.0015 108014.1967 131446.8976 107345.3939 92450.20565 31052.93274 9329.926316 117969.4636 72693.92361 54176.85623 97944.7986 92577.3154 98781.03211 3004.119126 2490.923697 23604.06615 23252.66305 59067.39012 99965.20022 50581.12749 41932.59801 74878.2379 100689.3719 48759.86964 152932.2413 131876.9142 138567.1994 37110.34602 76846.30154 57340.58492 72763.99264 48474.36515 90420.41851 74032.84361 80100.094 98899.4709 107081.355 66598.41508 2130.690642 44492.24155 123345.7795 117790.0094 95993.45917 73258.56156 101804.3744 35954.47849 143160.4622 70792.14212 75690.06196 112641.7059 40542.1375 82004.26218 75218.63903 63509.47459 71972.25967 190526.0657 146934.3022 45881.47938 27279.11216 146589.9275 102528.6094 150735.5263 155410.4155 160050.0891 176748.2705 102807.2577 177854.1069 166520.1118 155195.6791 127593.5393 135790.1182 123202.4708 139623.6489 56605.04133 89850.02842 85693.95639 110860.2684 93573.96035 82774.48545 89239.75146 79387.86532 83364.43969 89166.93033 82507.09504 87681.79666 84354.3297 109968.8215 97677.68993 88533.60705 asparagine dehydrated 19562.75181 52558.41103 82771.28953 131849.8923 104190.1131 55625.55514 120168.1314 49311.06771 63405.19489 51067.33347 71236.77105 51915.21855 52252.87011 56824.06607 83819.80636 69547.01394 59030.43847 209445.1956 105553.9173 100050.006 123298.3053 260331.8101 34179.40937 86592.53625 192616.3711 140465.5013 137176.8286 187633.6033 155118.3308 125342.6027 56441.52269 143678.845 112623.2091 50136.38978 77895.87474 142565.7028 115635.4049 73720.16436 14606.65734 98620.12778 90527.5606 157260.5863 544350.1322 27050.32436 131865.743 107242.3659 152173.263 62560.49763 91129.00988 128511.2897 123543.0477 126341.0395 110711.0877 167171.5896 34706.6688 21566.27369 105994.9917 59706.02438 107018.4999 31630.25284 51522.92446 131344.8358 48739.87819 91845.95264 108142.3187 28846.68946 25941.94335 71616.72843 102219.1328 131813.3471 135263.2816 77215.09314 92122.84272 324467.0015 115554.4463 123017.0238 135021.1208 43772.52997 102429.8651 75806.93798 78717.35749 115758.9094 139568.2058 69878.59589 110963.0738 32198.08717 74841.70277 76983.9674 96991.7622 85059.53671 130400.3925 86323.79936 86751.56121 98982.39774 67844.00734 62018.17025 63315.97105 49728.71308 95864.95615 76689.45602 76279.97889 benzoic acid 27949.68025 30744.51733 34303.28867 33917.09595 28343.80738 52620.72623 38351.79259 36624.42014 1742.308103 28098.82799 44236.59431 24270.87547 45255.61037 46076.28017 50890.8438 42274.64226 39311.18634 40555.14807 42723.67249 35745.67059 31992.86348 37676.62878 24969.54781 38746.27121 36401.24672 42423.62757 50324.40822 46451.33145 47605.22747 36947.20268 63352.84985 39579.7167 34627.12372 23762.16414 66600.50637 36104.99324 40769.46417 58339.67573 36377.54971 61154.16966 46918.29396 45702.92407 27072.4855 34240.43195 43599.66403 49580.69108 35446.93266 34444.37616 38535.81252 36057.73359 91817.96289 79836.70067 48622.30671 25979.79706 38107.13352 19858.46371 40702.83347 40344.78952 41561.57713 57711.49174 45534.11606 47709.41016 41106.07604 43418.58688 60117.73212 102220.6249 21388.84705 52182.92644 50345.73384 83874.50424 46938.54207 39707.02691 36952.21532 35683.28277 41902.00845 51317.45247 42703.84731 23983.45366 40940.10351 47207.27664 39687.71268 40760.62331 34593.65369 45447.92647 33015.92972 38375.55244 38833.14552 40752.64714 29013.42011 36783.18232 28169.03384 32423.21873 32758.49576 30274.08734 37970.69701 35932.74614 43297.74662 38640.09642 21338.8593 37649.9312 36352.04901 beta alanine 41079.01218 45231.08047 49781.22733 126636.4124 183100.4626 101586.1085 149164.2423 108456.9526 39300.41611 48786.40239 93516.69714 53076.60737 58587.5322 68368.23213 54826.54537 61411.95712 39489.9059 39727.70078 45214.83135 100403.6182 172607.7181 237849.565 23933.84388 217548.4888 181930.4469 43438.37773 62538.79095 44129.04684 56599.14555 189560.9639 60974.41018 211686.7175 160436.0957 31915.04016 98197.03402 192002.4309 96908.0193 120744.7205 67547.66727 166554.2645 218824.737 238904.2937 147555.4649 133695.4602 118236.6049 139257.6588 173490.8927 130977.4777 103494.5544 250575.7679 36583.90546 68836.54417 86700.30023 166988.1202 109586.9425 39628.01393 165014.8026 52779.30704 161300.3011 110547.9447 127448.0989 169858.2964 80327.77208 163736.3722 27317.08129 200066.0573 39086.07208 85867.12874 70028.70445 192590.8202 123131.8843 95037.75791 116637.2048 98171.21457 176880.8908 164500.4497 124630.3711 69572.25483 131793.7808 154115.8742 55295.75863 58402.24616 78699.37609 66058.13104 75571.1661 31120.47287 121553.9629 120716.0281 125053.0269 121611.2622 103725.5842 116051.7954 115929.9298 108182.2168 113190.9348 111236.5133 124074.1551 121534.8801 110394.1067 111884.1029 111351.9154 beta-hydroxybutyric acid 310608.535 244277.168 573093.1998 93045.15898 328169.0436 411259.517 294128.9034 247662.3521 157955.3346 297598.6659 375632.4884 237265.5353 334251.0057 591039.3131 347141.6773 846128.3839 813681.6941 868666.1796 15897059.12 2363438.238 1786415.975 1279191.489 379288.8173 1291055.841 2544903.414 779287.9937 1058784.277 1233708.339 1507136.964 961898.2885 422778.7028 1264975.526 1314764.607 371779.128 385307.5339 2360680.611 548906.7642 611530.541 441472.2539 1153435.651 2295632.24 2112523.653 966837.4724 1613169.808 354446.3198 3269589.109 2586476.303 2781058.953 2810472.929 1691741.284 191830.8898 323178.0848 672871.6939 507942.9405 669825.307 298183.3996 751399.6837 11938913.53 845164.3362 585956.6568 2431796.264 440488.1498 9224906.598 1084.678673 347241.1831 628097.7777 189904.4232 347233.9478 322713.7246 558812.8899 11226684.16 507637.6629 816.8284344 495858.5074 475496.1421 1083834.923 823331.4893 252882.2504 919352.0287 762160.2015 277526.0841 451059.6152 239810.4444 460288.9283 427948.308 183716.7156 907425.163 872219.4796 551145.7036 904920.627 619318.3106 783587.9683 835816.3387 694842.613 908505.1768 826089.8488 946639.025 852871.573 413964.6101 892010.0109 947977.2409 capric acid 1319.208713 1003.899873 1285.441051 1304.963314 1612.69151 1315.518156 1170.36326 979.9486909 882.8707728 759.8806846 1558.840272 1016.531494 1749.790939 2187.416309 1404.434046 1519.309389 1462.179066 1213.674609 245.8380457 256.0639778 1605.761433 1335.210623 1182.566278 1695.995891 1651.009108 1587.099831 1713.755503 1780.906941 1812.967573 1189.513695 2500.750999 1903.7163 1128.272063 1154.76548 2736.368031 2468.271974 1346.805979 2044.774463 1096.685795 2070.32924 1725.461938 1372.235839 140.7971994 1830.614488 1297.308968 212.0155945 3917.713885 2221.208635 177.5235091 1714.942936 3386.370612 3476.572187 158.7948363 1284.285326 1230.441332 900.3189506 1961.8644 1860.031297 1682.818131 1499.340072 309.7833492 2403.092463 1139.797727 1215.351013 1976.662783 3373.240067 863.6297543 1988.319761 2291.017507 3233.811689 1559.204165 1502.29715 1186.73095 649.9914892 1230.011933 1889.149395 270.8489258 1092.785452 1543.541541 1986.658793 1635.138176 1304.051758 1228.094114 2409.412257 1165.300139 1308.925033 1055.28434 1295.854696 1090.992735 1167.347357 1068.083008 1250.800168 1296.570677 806.1195503 1297.820837 1198.863252 1452.3837 1307.327875 1194.399928 1212.537902 1272.250241 citric acid 52782.51905 726371.4518 31443.58448 223777.3079 133634.5351 234972.1157 708944.6547 715350.1478 225414.515 1368539.312 315142.9693 663720.4227 74771.67037 88395.32865 180710.1892 135372.1646 66.42673961 1579949.84 2927686.776 193569.3047 1043015.995 2326911.882 64.28913928 1028941.19 533460.9266 1066524.398 859422.9222 943145.3072 1229233.277 847653.4564 249034.7167 1352739.414 1400808.101 30800.82664 322792.739 332217.9095 272511.1716 347307.8336 158456.4943 703305.1784 712422.8009 1366227.884 161094.5236 223018.7199 290173.7349 165541.0257 134762.9744 376844.6258 121286.5385 1251933.105 368226.1683 1037356.453 112612.4248 1187109.984 1139585.879 14.53931225 935823.3653 2191222.245 116148.8799 429153.343 1017607.021 400221.1691 1198504.187 1897232.689 12368.49576 902325.0188 400268.6808 115464.9013 284888.8912 46004.61808 2706842.238 404916.1161 2119347.43 155444.2147 439900.4327 222788.4946 184839.7356 269615.733 33578.19521 320370.7624 61994.80939 118635.3882 2243720.398 174171.4578 230324.6582 400210.7131 628904.7946 488871.5038 685898.5337 619125.9843 630895.8318 682728.5543 765502.9939 535608.0502 474113.3476 420103.4686 464990.3904 532614.1161 613761.2235 644345.9976 575961.2641 creatine major dehydrated TMS3 71499.08788 16089.8562 32261.79184 26169.3742 69356.25708 48566.95993 48880.0048 28890.20144 67962.68275 17545.57411 69739.66703 41124.92968 80966.38726 67003.96505 71892.49455 59396.99225 61643.22356 51122.68578 734.534282 124741.1723 71826.10677 94145.0745 36284.43633 105835.696 107639.1116 1034729.848 103480.7199 929431.5343 99954.34378 163816.1045 45684.01987 108244.2041 113444.0882 46448.73569 35007.5674 117040.5511 45034.67274 61549.28829 44287.26823 1038652.952 167556.3005 168043.4504 187508.0782 121631.3763 72604.26608 219938.9738 110323.9401 135458.0623 151826.3619 154543.7561 30400.67294 40422.41182 122808.9017 1555.442206 41236.53567 34584.5502 87737.01072 12422.26435 49176.2452 52913.60351 89322.54746 413137.7911 69880.69605 67226.49776 23353.21039 151740.9342 41120.12851 68294.17819 52008.78595 73148.1763 6033.795286 36009.49456 32701.66456 91500.05192 59562.03415 556138.3307 796887.9576 44923.14171 87698.57377 719767.2361 113412.3814 57692.58263 49297.35819 73328.67119 77027.79127 42179.32897 97385.68134 96740.69274 87476.47827 73638.48523 90495.68946 83800.51333 87248.37112 88583.94214 90564.98407 80234.53202 98730.25852 78567.85618 94840.32736 107111.99 106353.6874 cysteine 209904.6629 205291.1618 38574.19946 54788.54217 310554.2996 83623.78021 105869.4711 88339.8022 244700.8714 161551.0202 133008.1748 177637.4552 110907.9949 92769.20523 128389.8321 84358.4612 92008.9423 103286.3949 102949.5239 59655.01691 63191.47937 42513.34115 166878.6807 53926.94872 56531.9861 129692.1416 156153.2389 105279.9097 116835.8313 108003.5376 108941.0837 79678.34585 87208.09497 206244.0757 128210.9541 50562.78134 148632.1514 135989.5917 73363.31464 91461.21154 75257.06028 71697.55324 115014.4162 61451.66649 145217.2705 71207.21984 80507.02558 57947.26629 64668.92444 126261.176 81434.15042 121677.9522 84055.39999 48268.62285 115306.6673 164268.505 60918.93307 79918.8546 59356.28722 74515.74591 151113.7304 62530.28774 55789.5684 132590.1778 39242.67335 73185.47298 133021.974 100384.5612 47435.39266 51689.83711 54093.01535 173180.4939 156896.6719 140118.1653 203691.3693 185399.9333 135643.7216 196899.8308 127903.1592 146952.32 100424.5691 110468.8541 134978.2175 146877.3199 175159.8578 122867.3058 125974.2935 123330.4008 149237.5949 103771.4775 134247.361 128063.3495 132474.2895 124741.729 148288.0716 140641.8144 144783.953 135738.5059 149522.9228 132830.3804 136163.6541 dehydroascorbic acid 1296.265953 1220.217191 29302.64512 2151.03843 31843.46721 2257.243708 1646.455474 1928.286134 1633.374263 773.415455 122704.2235 1752.836819 33558.28651 301462.8705 55130.08992 41812.94686 163475.4154 523.0694573 1078.707546 175166.4098 6929.021985 2671.400138 1568.301113 29976.89563 20398.84501 1205.851888 1014.082714 671.0827294 937.4306014 24390.0287 4664.040608 9553.590586 523.9653544 1863.459345 22222.89709 1037.134155 108848.0841 43123.18957 763.7372445 1360.216312 2922.257906 2914.330098 6814.58445 1212.050689 1650.876075 2751.512118 179736.8936 9578.101911 78941.81456 62891.35864 4039.324196 5505.264072 326979.5725 21267.60311 2374.84314 966.30506 29840.94079 667.7977977 162782.4239 2467.360604 39769.32038 12681.30111 1788.097802 32887.18227 11504.95072 2132.727454 1033.194332 158646.8893 52947.85347 3680.89989 551.0580198 68676.3081 12972.26252 116737.2215 289700.6503 123680.8898 73300.39588 1281.378011 303727.1165 56247.53936 74904.37577 80879.12721 20849.56618 124796.838 115476.343 1916.574663 37298.91881 27498.66798 39029.41417 35947.92515 32938.40231 34318.39397 34356.54308 32523.76101 29287.53362 29232.10187 34630.39819 35236.67405 39045.64531 39916.41208 32654.66109 fructose-6-phosphate 2 516.8868921 382.4061558 344.3929096 220.6806093 169.7570011 56.50353312 77.30177085 139.4613887 45.60021208 192.064838 518.755976 146.1224487 236.0980157 303.0642352 5371.268388 4060.655537 515.5980265 95.91738214 14.8992755 242.435923 420.3957001 122.3616773 452.3832095 201.9042728 190.6891072 50.64195728 74.1741723 75.56729894 96.70879656 310.6422319 3740.07427 164.1537145 128.546167 420.3243359 1397.790621 144.1102891 4790.366016 2883.710207 463.6454592 168.9157512 68.11033964 50.32842047 428.0234861 169.2691479 131.7474392 182.9338094 196.2846468 115.1274335 267.5237997 174.1302096 1699.794148 3721.342782 4956.247297 48.56541147 2868.237931 664.3347287 747.2877283 412.9318492 2723.243113 343.5381136 3156.359336 713.5536286 452.9847765 1367.638327 1785.675212 353.0689745 84.06379472 7205.216767 4675.173613 488.7659144 1965.246917 3450.719741 2189.937002 688.7409818 2647.113059 1533.653278 1280.37674 351.5575569 3958.642131 2932.566888 13540.54914 11547.34229 8659.195635 10781.72032 18109.34499 249.66873 1605.262507 1407.552352 1847.880142 1783.726889 1302.578256 1555.174451 1385.023481 1218.911151 1219.717277 1245.54585 1329.030564 1235.952871 1547.661069 1497.840938 1398.760517 fumaric acid 874194.066 535325.0868 768026.8986 639874.1818 739273.5014 934971.931 505221.9784 687469.6468 521771.56 411627.818 500607.2339 603338.3255 819118.2653 757293.4691 754471.6555 765739.2094 711917.5106 339211.1825 166702.0338 662635.4761 683339.6978 839226.8631 696254.3275 949004.7644 691352.3223 559617.5156 698388.5799 500816.0704 251007.0368 688693.828 734342.5099 529935.6471 511882.7134 654595.6126 637227.4437 825680.6682 687505.6955 878447.725 682784.0172 590324.9892 963655.0862 625733.2517 754864.4728 785635.235 691030.7789 830551.3909 767709.1489 800656.8646 1000737.177 672358.275 208778.6041 202168.0659 518116.4639 337571.4299 626821.5348 621534.3487 388872.4269 88210.57515 539138.3169 477471.3964 558440.4901 877223.0944 419489.5783 591867.1009 245021.8225 411618.7843 432391.8278 541203.5192 504149.6367 351776.953 116140.9883 628858.0479 550532.8557 662503.8253 553353.111 762805.5375 724405.971 631045.1575 410593.2621 483930.6099 379550.6811 373582.9103 327377.1128 462716.202 387623.8409 370325.7332 602456.7766 601452.2193 540882.4895 591674.872 497214.8431 540547.04 543061.1466 517478.4702 620628.4684 558859.0353 640515.5365 607994.8598 481688.7152 613170.7671 600031.8098 gluconic acid 54966.80478 127718.2983 39158.42438 27906.13856 49559.92514 13865.09774 26242.14509 40735.12205 52217.94286 51764.6964 30074.12744 79157.88304 33103.22662 19964.95402 35840.74176 28146.43951 23254.89442 25171.27887 14756.24245 25126.5468 18661.06484 21272.33287 46598.41962 31081.48026 17741.42117 15092.25878 15866.63041 16281.93325 15989.1877 30958.88164 16943.80376 30858.56438 61542.17605 29256.63356 14408.54773 35144.51349 20307.70253 22267.54134 51695.37347 21630.10645 29416.36919 34490.69565 22465.60113 29680.61367 21370.64457 24653.84878 25798.66457 26619.46484 17682.16719 33904.27008 20572.0032 19083.80914 14750.2759 15760.82506 34111.24484 35745.45836 17206.34677 15007.68335 7115.868683 32866.11665 25279.12855 26299.54802 35139.33122 32351.72042 14254.93742 15363.27159 33539.29861 22085.51529 22349.42309 126.9275824 8681.194026 23247.88541 25205.67091 13699.82062 15864.76556 16414.29046 14288.16022 73999.25158 17529.10057 19988.28862 25197.17835 29766.24219 37318.31903 21899.04741 33466.98437 60611.6737 28447.27286 27244.51534 37070.46416 27641.47718 27703.15955 25930.67519 26515.20205 23831.61882 26302.02501 22846.05772 28325.06337 26712.45932 37812.66103 28339.82184 27799.3825 glucose-6-phosphate major 2469.72066 9867.552188 1355.635784 7343.804535 5964.64372 396.2491361 4745.750773 10315.18413 49.40022975 6101.603427 18090.43567 11401.97895 16495.44483 61164.4813 126602.292 99317.87739 19304.08501 1739.301863 1026.560082 1097.417048 15118.48036 4662.469351 2146.903367 7082.633635 6781.686968 2080.142283 1817.82076 1646.690395 1172.110614 10061.2713 58640.17944 4484.27493 4390.13105 2217.484437 46170.15463 5776.676271 75282.57855 39615.00839 16097.62431 3782.823796 5345.850825 395.5499296 8307.034763 6284.552478 5285.357727 678.262278 10988.7486 7625.31539 8508.743074 7835.859433 53677.01426 60174.15428 139048.8244 39752.13833 35674.42309 25302.87694 25717.74797 3715.161326 74232.93692 9042.621871 47570.41183 20092.28211 10323.28464 31668.88376 48688.94209 13347.4386 10093.40332 119382.924 60800.30158 18148.74984 3254.142622 68635.32789 24978.40433 17667.26867 91599.06826 53717.81963 52483.72129 13275.07619 83803.46725 31039.55027 292356.687 259293.761 343759.608 200629.8691 309892.6948 8019.690051 34489.70942 30210.16906 38327.16597 40935.98699 33620.85359 35724.86648 31468.55905 36780.62371 29118.9601 27563.02984 32770.55123 33444.28748 36460.49399 40342.68838 32993.45132 glutaric acid 6469.183597 2794.712589 4952.384664 3580.283964 5170.573781 4181.985855 3477.857242 9130.692072 3330.082154 3959.242617 8985.196484 4954.246832 2697.991034 4797.401678 2686.066594 3019.213018 6633.184427 2680.571106 4894.412001 10593.30221 9397.34531 11949.35196 4606.405301 11145.11586 8321.868219 7598.204609 7025.511902 4671.638093 4819.966421 4328.230503 6514.920546 8294.819449 6223.31117 5983.024046 5924.909665 9263.685342 5498.650311 8982.289467 4997.879005 4073.98121 12451.21876 6296.557229 456.182926 4233.81844 4254.232361 3493.566699 7766.01003 8505.039148 10354.16188 9114.678082 348.9468546 1128.433932 4510.949608 3214.760432 5668.71022 3963.080995 6612.27901 1391.96018 2561.175299 3966.700676 5095.784734 6692.005231 2862.79043 6542.459496 979.54362 3459.12171 4864.20419 5339.7132 2677.014589 1485.242158 1295.856438 6120.952803 6211.319364 6293.667592 6198.822274 5615.199477 4625.53685 7458.934258 5470.042129 5169.341574 2380.480302 4096.77586 3139.780561 2391.550831 3221.81892 3262.215685 5162.178565 5308.066892 4783.17012 5116.369416 3887.479364 5007.847609 5082.350666 4392.297268 5469.852717 5461.187453 5998.941551 5533.019424 4979.095751 5430.827199 5630.779436 glyceric acid 28398.41365 39269.96455 14827.17499 22910.94932 20289.46901 29599.1585 25734.26523 22138.41075 11666.05426 20617.967 11566.97209 28064.99862 13619.42828 11899.81241 7394.898726 9106.962029 15002.95362 80349.35157 56101.73196 10786.24678 11415.99538 25173.22314 27507.49429 29956.7052 15841.86429 82168.96445 83871.06149 54904.7181 56334.80817 15089.98465 9454.813441 25096.06882 46509.26072 24690.35356 7624.149354 26274.83181 5674.025766 7617.704761 16629.9039 12543.10581 30194.77307 12417.75137 14935.76691 26876.17915 10713.21779 14489.29583 46892.88087 19578.54631 24531.27188 20563.33998 24484.43763 16009.65641 1158.614176 7458.837778 2026.116574 12592.16281 9987.247647 7772.186111 12521.20816 15612.06046 12257.12815 10729.3307 14572.5386 9200.118745 30116.2795 6095.211013 14077.45239 8569.220871 7829.403501 15130.90449 8823.88905 5635.709892 8872.905846 21592.21728 6396.858175 11589.99301 7594.322479 28554.35902 6760.936193 11408.80987 7078.242315 5429.646441 8223.594211 3729.277574 5691.275056 16309.24263 19479.18679 18875.28514 17007.12567 18790.77028 16285.34441 18209.79168 18147.56684 16003.98713 18410.31104 17334.80487 20831.5593 18700.25099 14499.14054 19967.01687 21496.74058 glycolic acid 5160.771477 4236.604801 5067.182301 3141.312788 6141.415474 5656.87295 4302.168649 5401.184625 3337.048853 4107.480579 9878.657189 5300.259729 5182.732248 7457.101054 6070.891014 5740.87103 5923.050949 3032.268174 2039.710815 10066.82893 3191.253788 6168.007428 3935.203094 4434.322591 5177.127771 3667.242114 3530.469186 2445.222449 2853.554224 2929.571543 4756.879331 3294.743985 3595.100952 4935.753457 7484.190858 2919.766443 6129.420594 8239.021835 4797.817814 3846.167203 4067.160281 6033.119403 4128.173886 5887.501391 4330.188793 7398.968999 7666.271896 5352.174272 7139.747827 3877.991595 7113.757468 10386.15569 8022.079876 3167.544059 5295.618479 3157.267574 7778.16024 3015.505285 5373.42975 4190.873852 6890.913653 4031.90333 3469.826709 5139.451213 5429.671214 5305.577023 2427.072637 10621.74001 10055.12797 6156.934968 3278.505187 7735.945524 6603.092723 5659.92589 5760.953948 9021.610399 5691.344961 4108.952155 8438.27625 8927.7945 5464.170336 6890.400551 8643.022315 8849.866166 7504.569197 3314.53597 5296.19455 5397.101256 3690.385936 4564.562978 3518.207777 3969.2575 4369.568491 3681.874003 4156.411167 4106.038981 5156.956918 4270.847164 2877.53493 5879.759917 5488.544718 heptadecanoic acid 20058.04552 12245.70325 10973.04542 10365.61519 11611.51917 15137.87605 7844.323625 10878.60814 15044.26997 14388.75003 11141.67794 11345.68069 16130.82572 16351.12812 17100.54115 14932.73326 15943.9991 16780.42628 17171.41501 5152.121997 9464.908905 62963.40356 16180.2198 10025.38841 8562.26688 11403.03997 17387.75448 14520.2001 16413.41695 11380.73187 15154.81631 7531.621373 8243.721576 18633.94977 22265.96125 7676.172529 12066.99401 13331.50898 9499.255785 14305.60832 11732.81684 5038.346718 128553.4749 11699.77205 10725.98922 11420.69844 9369.799217 11720.47328 10222.05136 7327.846528 32415.04796 34688.97177 13116.95759 13938.27309 15002.09502 14288.78871 7142.310155 15231.91637 12047.60066 18390.93444 10451.90857 13096.63704 11828.03772 12013.0128 16264.40788 32406.00642 12602.38427 13537.69421 16258.92684 33717.27033 13892.46271 9517.653179 10042.52048 13232.32674 10733.74491 9135.328177 11365.10233 10465.90132 5034.262605 13349.30634 11617.50627 10127.11465 11919.73699 13449.6532 8756.087026 17516.28079 9436.043526 11028.92947 14383.5479 14429.15131 14055.69192 10673.23661 9645.041111 13881.63817 11462.99929 10779.62087 11595.1948 10941.49675 14189.60833 11652.11163 11255.84089 hexitol 8889.6448 5150.093412 7406.275544 5634.127324 9731.565604 7889.486913 7383.402786 8967.677204 5622.126148 5025.266919 7528.392511 4807.491818 9988.469278 11842.4501 9706.507228 9710.157774 10130.86858 13538.41876 281.5963069 26872.37235 25189.2095 34463.90058 8292.11935 24697.94017 24127.06153 14205.54677 15175.81424 11574.20331 16818.30445 22611.52503 2505.171891 23984.33585 22149.06346 6404.635746 7337.055003 19983.03791 8587.583738 9422.783298 7454.834863 12822.03906 13891.26594 14252.37957 2111.957991 11110.46465 8643.573066 12382.27359 29800.15849 28958.30367 32074.78248 25663.4381 9038.252242 3053.409463 12285.17511 22399.447 12402.63543 7001.23805 12584.96213 3332.862403 15011.00644 20273.11571 596.3581738 36579.92553 16875.97536 30483.99021 1587.657422 17488.84225 2751.113419 18080.96299 17376.59004 8881.141886 9123.200564 8673.833453 6366.317076 19332.24687 18563.6267 19816.60345 439.6898147 7079.120673 11236.08544 15762.33719 5195.325531 5129.750561 9710.461448 5125.288967 4643.957018 6292.202735 13761.17143 13035.44027 19288.53659 14111.31751 14274.60609 13188.77775 13361.53307 12660.29406 13427.95471 12481.16776 14331.24694 13368.24688 18100.34636 13349.66469 13558.04203 isoleucine 2852503.069 2897609.312 2865092.358 3085048.793 2761489.046 3724471.677 3451769.7 2932557.511 1801828.413 2502040.246 1640640.801 3248858.059 1785875.855 1221367.032 1810769.506 1911762.61 1964339.121 1457499.152 514613.526 1897446.269 1981270.884 1690862.179 2742424.281 1656221.591 1890160.141 2087901.013 1921279.338 1350716.97 1246655.044 1682020.037 1616469.531 1625998.556 2455757.151 2895006.714 1531280.522 1543608.233 2068504.075 2030686.02 2364851.775 1531411.315 1593459.234 1683855.264 1018853.59 2144341.967 3220841.074 1577002.95 1775673.099 1995774.104 1643726.501 1848138.967 1765216.396 1806589.536 1835210.407 1109627.917 2033847.187 2790002.87 1909438.139 1136987.629 2585144.541 1199524.462 1210277.128 1332136.306 890946.7806 1226565.254 2061058.199 1326506.379 2031801.801 1735429.12 1600653.084 1672500.126 1100257.524 2162371.871 1576683.323 1152584.908 1407826.279 1612755.774 1282120.257 2880010.104 2217528.768 2097186.517 1338530.13 1391921.251 877405.8555 1543666.155 1392240.526 2370961.654 2058558.761 2040839.213 1559658.313 2182047.275 1716365.766 2029557.647 2044655.84 1795811.337 2227015.647 2087576.115 2168746.294 2056592.075 1140473.586 2026818.779 2213139.332 linoleic acid 84602.77791 40996.48481 49628.40755 23903.61372 55468.45085 65014.5589 8475.019382 43061.33802 101822.1069 90896.29586 9533.105688 40341.182 35500.38309 64199.90385 28606.6957 63517.48222 53625.35793 66221.36063 40388.95602 37073.33003 8414.670361 8754.243839 141666.7216 6975.792624 14720.54715 63081.7241 46209.40227 51353.05504 36062.06551 7347.765267 19830.64596 8884.528053 16421.07421 142850.4118 16778.87047 13802.39291 23108.86519 16657.81561 41760.21794 12241.94681 10768.7312 9681.929887 44452.49179 45478.37089 15815.74233 53429.80606 36045.36146 25541.39653 34131.57811 6119.318972 25166.47012 10108.19586 23821.74599 14109.60107 9744.547131 179340.1797 6396.895329 8996.277854 16469.61677 18345.80867 9727.398978 12667.20355 9970.24995 5099.168762 28504.01632 34395.5978 23836.03752 21267.67108 13049.00583 62228.61533 17015.51153 29484.32789 9648.845313 12346.08834 11677.15212 7983.807613 39434.9001 71833.39418 22209.8062 10020.58273 67221.23264 66600.30082 9367.58706 47884.6009 39079.30217 71551.20283 24615.73388 20524.03967 32049.03126 25534.04622 22511.54383 31542.62443 28266.56756 41545.1633 19367.07966 23131.56579 21516.76608 26395.6417 25529.11949 31284.317 21711.16478 methionine 1144221.582 1406181.103 996551.702 1579580.814 1969758.527 1916425.262 1698859.573 1301075.584 1163838.379 1208194.82 732133.5994 1501390.448 791641.4067 506363.9307 711714.249 695804.0802 673722.1354 818000.0606 376920.3816 700888.7088 911023.7568 890872.301 1051336.22 858306 943070.093 812284.5731 959173.899 813683.8618 645283.6425 901126.2107 503890.2741 769064.0422 1214187.71 1058370.241 486158.3963 745899.5257 569129.2013 567212.0257 758358.9572 709241.678 714654.2254 836380.4964 630140.6817 937595.0452 1607869.275 724386.9272 803950.795 747598.7601 738104.7689 815264.0625 833163.4861 814859.9814 705856.4901 852503.7426 725715.2112 1092464.909 688664.0361 560104.6813 669000.8211 617934.8148 626997.4625 758262.4264 451418.5862 692386.553 855100.5706 450799.898 1209490.479 602777.2324 623738.6381 661061.5825 693323.7987 682130.4548 511605.6082 766654.9616 658255.4152 663103.7316 629715.545 1464669.607 544993.4978 608408.59 635025.4723 555843.0558 476862.7985 587426.5531 726004.6754 1140416.998 771671.3642 789478.2265 946372.6014 888958.4937 809097.4184 834913.3721 849699.0062 848069.3954 859111.834 822665.7817 807410.7381 781671.3652 917983.3736 726351.3205 818337.8004 myo-inositol 1005863.242 629714.4451 829429.7415 594259.4202 1054666.577 894182.8997 699539.8468 706567.7993 911683.1401 543635.0124 680034.2079 458107.793 870749.4741 748831.5715 827043.0175 799567.4941 872862.3836 403332.5919 220585.2637 686864.0058 565910.4167 812087.0431 1002692.933 594325.4173 814182.9994 470824.0099 424238.625 565086.6221 505490.4324 754248.566 443085.3314 769476.3714 692764.6358 1230147.077 599526.5724 496246.8468 669926.4862 746477.2452 716643.2784 477771.5345 510587.5395 464889.9109 717187.1423 680337.2865 778303.3746 606545.6578 847507.6348 797636.0208 888323.5109 721943.8491 540190.8792 475871.3755 891485.9733 1175041.48 617867.333 1065341.822 723649.8375 412820.3454 770280.6089 556004.7915 669135.0614 827689.6763 421586.6961 804055.4013 471431.1446 820556.1528 634938.871 813888.9671 817746.3407 557278.3923 600784.3354 665833.3714 504220.8706 1000316.902 1041729.548 980594.5478 1343602.963 858953.679 871055.2493 961510.1225 653467.4234 637046.3948 748059.1881 747818.3914 709891.0431 505942.6665 590445.1363 762052.4048 870690.1308 754508.9263 730705.8907 699999.665 744642.8744 327638.9381 748812.0326 583852.4926 632770.5512 564450.281 789654.4045 678995.2122 775833.2064 n-acetyl-d-hexosamine 2 238975.1644 175912.8591 183451.7416 108543.7892 196321.8673 86689.45908 120529.3546 221210.5555 246960.6152 99985.861 173260.2087 216436.4445 202411.2081 146823.6275 158518.5746 149168.8523 188881.2709 117392.6445 30054.81853 168945.5614 108637.0053 75111.47088 199325.2324 98046.39739 105509.7499 110913.5305 137655.0859 131930.3531 132002.3495 99995.27309 52680.8176 95885.21874 110395.3085 235120.2932 68174.14228 136697.0412 87925.1141 101373.505 120034.5237 81996.37303 117986.5684 84725.53671 131082.1926 185044.6145 104067.7055 196503.7456 138050.3433 93747.51825 109316.4998 96443.37449 96454.72639 65534.21545 61493.93048 49768.75444 80561.16653 279764.887 53026.52583 26083.32426 44273.06403 157082.8024 91217.57394 151580.2624 59903.11032 88379.69688 37701.88404 88699.03745 214004.148 122305.3912 105884.1846 27965.74584 22158.33301 103999.3842 61724.273 57890.492 70937.65422 68729.59083 69210.69435 244076.8835 71015.61801 78494.42486 199810.8757 168566.7014 102227.2441 159988.5461 203337.6138 182888.77 113222.2697 105215.9548 153133.1018 141098.9187 120714.4143 105955.5533 110538.7314 133646.3494 102741.9801 101699.0555 117727.4373 98840.5422 146938.6289 116911.3102 117285.7477 n-methylalanine 603462.0726 385676.3646 143236.7402 143346.7943 290985.9471 389594.7585 172688.5439 202973.3447 148865.6923 176339.3683 83324.21402 314990.6593 114982.5897 82982.23812 68213.63837 119816.0213 119170.3617 161283.1597 40640.75377 135884.6176 116364.0284 18676.30753 432012.3994 109654.2105 131733.5767 235144.9403 366586.4728 240405.5189 202179.4101 87627.25254 87554.28394 91476.40784 222032.0655 556286.0631 59636.67402 136435.6497 76161.39367 80478.95872 216392.4627 96424.22302 149267.0527 106170.1621 88246.05268 363056.5487 123015.8105 179443.9952 117692.5934 155699.217 124259.0251 95582.30859 23445.52768 38292.07791 93291.54621 137955.4474 117831.5086 615891.418 69393.8127 40283.52366 58285.63197 219622.7515 81095.63004 104089.9067 56587.33511 88644.97155 107722.849 104792.303 280747.2086 120651.0942 95419.0548 129659.3671 28706.0624 68715.42557 30279.70645 75640.25959 83460.68833 96380.42715 92021.80193 494209.0996 63620.07321 74420.38946 132918.677 107980.5288 19134.11602 81248.80317 68817.14458 275194.6039 181473.7547 167219.4858 106558.1024 161367.3227 136069.5683 164925.1662 149303.1725 144456.7856 179231.4008 178700.9867 213681.0565 183969.8005 87138.03407 182732.3988 181189.8767 octadecanol 2452.176196 1897.297092 2885.296011 2162.988643 2849.392308 2177.559238 1664.516636 1605.35554 1844.90858 3015.031249 1929.257762 2020.411693 2340.987986 2921.653952 1866.236867 2521.131813 2901.425091 3524.644069 2625.252343 1653.298232 1523.934413 3023.801769 2532.048394 1483.155137 2225.521162 2382.083009 3126.386009 2356.120709 2680.767841 1646.250046 3003.259008 1005.149759 436.6377954 2112.564273 3360.798244 1718.591852 1899.093323 3048.763981 2171.46708 2479.283164 2143.043187 1550.744456 2241.491414 2230.451899 1667.680595 2183.010126 2069.765747 1595.516062 2108.81415 1889.073146 5165.470863 5165.07443 2217.246417 2429.619613 3127.879326 1923.103647 1634.106624 3052.264796 1748.31704 2729.381199 2577.155289 2330.435787 1940.315359 1921.767649 2783.966078 4869.012007 1447.765354 3000.622943 3148.468737 3830.560771 2359.688447 2878.859573 2660.635576 2563.716431 2324.682747 2267.184171 2968.785629 1679.59087 1992.028187 2177.183316 2607.192712 2923.309396 2033.52546 2051.243677 1875.915411 2236.921673 1477.105145 1910.191806 2267.079321 1921.259192 1636.01336 1804.559995 1674.706412 2403.760913 1660.351533 1594.650499 1963.304432 1762.525603 841.1387862 2089.425174 1621.761683 oxoproline 3774088.781 3346775.144 3638291 3000735.257 3782924.638 3252670.073 3170329.846 3574019.775 2855907.716 3135050.504 3050553.52 3750300.33 3501480.182 4400956.373 3408080.602 3266836.191 2848461.628 1727748.294 1333170.782 3519681.861 2097099.658 4870976.586 2795191.509 3597863.474 2338418.077 1544090.477 1878288.21 1449424.781 2020619.411 2824267.671 2338099.03 4317674.469 3478911.984 3613746.524 2262359.109 2649060.631 3517611.111 3521553.684 2767205.495 2210353.73 3623776.565 4694426.67 3864460.731 2256079.806 2902044.535 4058137.021 2690827.924 3023094.985 3487910.071 4611407.27 1422468.635 2804737.058 4267642.311 4601173.421 3227657.763 2983503.78 4476042.791 1990880.455 4118398.432 1704218.342 3243304.524 2283280.519 2086389.194 4431647.288 2089213.048 2043737.373 1890577.499 3466427.553 3170504.177 1879464.074 1853979.602 3260516.627 4424228.073 3590977.981 2480740.013 4606563.765 2367422.455 2805232.826 3967919.077 4185012.153 3850951.036 3165992.708 6918441.774 4908987.108 4281949.814 1581355.841 3562803.973 3389512.331 3034569.422 2542684.649 2904674.721 2356531.526 2485376.356 2723058.054 2828493.123 2715671.533 2892259.392 2671506.669 3117484.131 3182569.629 3649973.01 pelargonic acid 7396.341024 5468.876827 8081.168656 7589.182252 6193.324639 7855.439912 8383.991128 7803.63948 4911.522843 6832.481032 10343.39395 7492.729024 10324.52815 9873.010588 9249.893203 12354.19274 7380.485247 7293.557738 7460.067241 10084.76058 6211.346469 9416.954684 5013.373247 10189.43563 8031.760004 951.6865934 11584.45581 10456.48401 9313.701834 7754.52205 13306.88363 7223.541416 7100.778483 5815.66673 17932.63089 8496.374706 7864.765564 14488.988 7724.990485 10294.97052 9723.561821 9147.19042 9377.093478 8773.435875 8539.38504 11809.08099 11033.43128 7326.860033 7148.830426 9200.145662 23894.92893 21104.20372 11718.05069 8338.411342 8541.516621 4521.726108 10418.95146 11905.18055 7460.157822 8425.417803 9052.333634 10914.76789 6687.48578 7848.200399 13309.37318 20435.0597 4249.891844 7307.563596 12055.20738 20863.48455 9662.657362 8197.904226 6988.209738 4464.941537 5892.314446 13299.85762 5082.814258 6293.208826 9525.856367 10079.33479 9500.855012 8127.80878 7752.411482 9311.442997 8035.488653 8219.792195 6079.052954 8038.993652 7272.389177 6818.750978 5362.228549 7146.212479 6660.496101 5416.571908 8180.697144 8115.329968 9124.948769 8458.666262 6321.831061 6758.325442 8779.956155 phenylalanine 1342889.015 1848518.541 1220391.738 1861229.819 1534855.12 2183238.567 1936596.473 1456293.01 1604833.597 1629558.005 773259.3727 1788548.26 790537.0773 593371.0913 842216.7859 766588.2115 715125.764 993549.3322 424021.4612 900757.7611 1193861.48 899975.0309 1339506.093 888873.4656 1206524.208 937723.7458 1107258.759 1065175.216 841585.7367 1041518.046 663762.976 915624.524 1450684.713 1423787.216 711685.3636 869731.6574 972803.7725 745066.4034 865712.23 717199.6102 792325.1485 902730.655 675815.2932 1057499.598 1848864.245 732018.5505 962883.9098 956478.7173 833457.1869 913493.4698 1061062.792 789026.3119 939232.808 1231162.86 932980.617 1513742.6 913974.0956 651048.9388 817185.3855 520103.6029 698906.5531 837612.1925 371714.356 625607.0921 952654.2102 510740.5133 1370311.703 802657.7983 823779.2254 607558.7649 731912.9416 1162611.279 753207.1035 877343.5123 884913.9733 732482.8456 742888.1858 1724561.981 815791.9772 987852.0263 946103.9899 843447.7084 610207.5107 815971.0096 1142163.849 1419084.935 830155.7936 953725.5833 1253797.873 1296145.521 1130105.832 1177577.63 1073205.973 1171416.598 1081008.607 951329.1119 873245.5006 831637.5094 1259423.128 871513.5051 1023873.401 proline 50661.6633 3333517.504 4749059.77 4916266.049 2143069.201 4869617.192 4045453.802 3185623.527 3240909.04 3967567.79 3549634.497 2704048.416 3809317.722 2778353.326 3598729.065 3562309.928 3416124.775 3101097.209 1916237.54 3148252.095 3218342.285 3293626.887 4417222.418 3787087.317 3375038.291 4534861.147 4705919.473 2946890.062 3222965.064 3843106.527 2532575.524 3749603.814 2420385.298 883597.7085 2289175.516 3967209.85 2871786.638 2907614.619 3991733.311 4031492.23 4172682.658 4380566.844 3507117.439 4332650.028 2644534.755 4719021.526 3985502.304 3619451.337 3836395.325 4151821.733 1681376.627 2146542.703 3687664.756 2039307.495 3345179.377 3409137.113 3064061.358 2108232.746 3658397.912 2669366.837 2267795.748 2856589.412 1920600.434 2595716.629 2653323.548 1786676.918 3607578.351 3083114.488 2806458.038 2396396.545 1539432.204 3250280.889 2440340.085 2326144.542 2560225.056 3100765.195 2628624 4368710.477 3423336.692 3183615.26 2901631.943 2486877.135 1754425.708 2443367.766 2476582.255 3984133.736 3709573.447 4017722.614 3075273.841 4038369.416 3380806.805 3728071.474 3690101.328 3567794.299 3932993.328 3779885.933 3922153.03 3733297.976 2646941.148 3898603.888 3969770.262 putrescine 8372.757908 12872.55468 5418.155966 13343.60839 23169.72622 9502.735224 40524.18909 10882.32711 9469.644042 16565.27002 21780.89141 18472.78731 9718.098969 12749.73073 13698.42075 9046.319025 82.24262999 41811.02632 49541.58095 17760.94179 38008.27553 58327.36433 5278.787125 42346.89741 32540.19975 24161.94667 39975.45056 35339.55489 38305.70959 69044.84953 9770.170373 109476.5239 104574.4027 5754.516942 11905.44386 62622.81953 9116.616878 12811.11651 7261.345026 62524.38756 60952.26728 67635.89244 26289.65307 20903.69489 30276.36815 33449.68158 25624.72127 33530.865 22344.8428 82639.96095 18243.0473 28202.55099 5527.572633 23003.81657 14008.45274 1042.916051 15317.52553 20598.8051 5613.592418 23495.96903 147322.6684 26415.58182 86015.75704 77123.20815 6504.122768 12073.52757 10474.20512 12144.84691 14949.2253 56.83324586 14206.85581 12080.77888 21399.19335 60277.96074 57250.28842 38508.32292 70563.76647 8359.18445 5687.558153 11640.46084 8341.211004 8635.740542 19246.25104 11310.98255 10938.7559 9625.096701 27906.08262 27066.44661 37787.04395 31474.77084 26869.5718 29966.53877 27413.73511 28087.67053 29975.49582 25759.32249 26888.5962 26680.4134 34677.89711 29538.09459 26627.19689 serine minor 230704.9742 62745.41635 331401.0344 69911.93569 132497.4438 254697.644 198410.5275 142330.5743 62253.1562 50074.13912 134615.0322 121167.7708 253128.4891 187561.3881 117648.1602 210621.238 189580.3333 62425.59009 182158.5422 98571.00341 54152.22112 627877.9008 81121.0976 182672.8908 62559.06575 270051.5815 195021.6122 35861.75876 68723.84974 84118.68694 107334.8265 72948.04356 101202.1617 118228.9322 36292.31462 56011.37674 45226.51993 199481.6786 242968.4744 205082.6138 181245.668 184402.5462 120860.3159 55035.46023 220937.7668 270042.1988 54397.17803 126775.3264 126831.0518 234527.0332 177910.0251 459816.0839 236474.0774 140095.0236 199215.7612 183212.1104 221244.9266 65652.48807 188238.8269 234965.513 60050.54363 79369.28583 350978.8403 166582.6712 145155.2414 76410.80577 160150.1509 127911.2061 226829.937 300253.8267 63348.46983 59030.12609 314170.8536 103181.149 46834.9932 293659.258 71891.04346 71143.4214 243588.0472 133154.8194 55476.32603 48287.73974 208764.1389 85977.38048 37106.27841 62099.58918 230843.6325 178644.2134 108626.3309 67721.24173 52305.68427 56724.36851 51580.51523 41959.57688 88970.36971 91694.09509 175849.0476 98301.58809 87610.47797 212085.8855 152863.0107 sophorose 123675.6481 88670.67852 76471.31223 44085.13428 18853.54925 2789.680847 144402.5977 52358.1441 98212.0901 55800.63605 42744.63498 87234.4693 57128.10374 50816.31953 49821.95188 56705.25145 49902.29734 5017.118535 3264.431261 23144.02345 16194.24293 3091.345415 96125.23902 163440.6675 13403.65144 44799.02202 26935.18824 3217.813491 2976.052033 11327.67663 28947.99801 11006.07867 18134.79023 103883.8355 26296.0482 16428.57296 35469.44352 40226.86378 62376.74264 81254.03276 12422.02861 9823.47857 14366.94622 13373.65584 11469.4212 109606.4336 24713.51368 16248.61043 175050.5653 13628.48457 17568.94542 12574.57076 35870.82931 3465.681724 37820.84272 103850.9521 31177.25606 6371.648712 30315.07851 19134.78179 22622.25702 19332.09808 18174.40945 25118.56427 18395.73545 2497.724435 67790.62475 47354.01696 37243.91746 867.6542201 944.3394276 43049.70792 35754.0735 32413.32559 37542.23315 35037.36948 31060.86101 119087.9868 47846.05038 39337.85846 46057.72951 34605.10276 29523.85691 258913.5798 37270.5458 49298.55937 39394.84093 38103.47011 38508.99809 34450.16482 29918.78908 34199.89711 36112.33123 31448.39429 24414.52228 36014.60983 38690.70594 40586.15775 39129.67344 39329.86261 40943.58583 sophorose minor 152648.3056 591174.4678 620388.3637 453121.0253 167167.1546 2789.680847 144402.5977 475268.9168 585254.0219 487947.1661 417307.8859 537113.8606 551186.0498 417264.9576 485624.5819 582360.4258 486351.282 38980.8241 29229.39867 228333.038 146838.2124 23941.77522 520171.0935 149729.6849 113468.9828 44799.02202 25199.29119 27217.76206 26083.00716 94303.75378 226700.3725 91519.97471 159743.7628 657956.9199 228229.2429 147945.3092 345921.7867 337812.5108 560761.2942 76122.10553 115700.007 85081.76756 125185.6059 118383.2198 85223.11647 109606.4336 224515.326 149023.7029 162310.1572 108819.3996 158826.3331 107257.2304 299377.8372 79.59331324 354629.0292 572753.2785 258315.2674 54658.94341 280782.9076 172664.2938 212666.7737 176150.1477 165227.5727 227414.0843 164405.1483 18302.33225 557360.9213 451786.8163 366507.11 2222.179913 2047.615589 398696.4382 310089.5642 269971.4651 341432.8027 331535.474 255254.5937 611775.8606 479238.6281 403206.9642 455029.8631 320488.7312 250977.5829 235085.4984 374719.3217 490286.9685 344845.8313 306592.2601 420908.2219 354036.6622 288319.3087 317031.7606 316634.5006 315396.3015 258689.4076 286719.1069 343232.0909 332163.9729 398678.3489 361040.0831 335044.9566 threonine 932463.9534 688106.0568 294434.7331 988831.5695 694589.5305 1206577.895 745674.555 820028.0066 834034.2123 421727.3348 814971.6404 983351.5768 925403.3087 605511.8254 925253.9489 795648.3389 773465.8389 1028098.773 415502.0555 845586.3742 802934.0167 775711.3637 850542.3637 929034.7493 919818.2456 1120354.887 1182355.127 910749.4934 1069169.903 855850.1054 649530.6524 887045.4401 795989.3037 773670.9866 602718.7028 866759.766 800640.3045 830196.3041 492955.1537 842236.1612 472879.5472 900782.7878 737416.8839 1057258.581 522947.2615 976116.9827 368901.8335 809137.5017 919951.5947 871056.0206 813210.0705 614979.8982 832040.4122 738976.6971 842573.6356 870044.7472 748046.2535 503735.1953 944228.0776 629859.6632 562453.5467 815026.8104 424072.6105 683607.9262 1062542.366 651221.4099 1040413.759 907439.5515 799668.8107 766871.8252 561521.1614 940601.0055 550179.1186 757730.0785 724817.3716 772167.2767 600965.6937 867766.9312 458878.8294 574788.9852 691507.96 694580.4739 396798.3942 635439.0042 779583.0703 1113231.562 839137.7939 755558.562 885008.2908 983736.7003 869536.4263 946242.332 841588.6212 851073.2855 889804.5808 947817.0921 977528.2419 910184.9727 872816.5359 950447.6247 750105.8764 tryptophan 668919.7919 654674.6507 478869.9321 662828.9485 1354046.376 551983.7394 457916.9069 408336.7477 732376.1395 589956.7975 299458.5324 685010.6533 384762.6529 276163.2211 377624.1226 352968.9652 418771.564 341120.5778 98145.99748 334659.8392 421144.9053 227233.4659 632548.5089 163491.1436 418775.2821 242219.5261 262496.8604 357652.1308 306653.2783 432753.8478 232672.997 270336.2724 442224.6633 666179.9573 315967.0708 372009.2132 437840.8103 333686.1664 393459.0286 222847.6612 195676.9516 225538.9525 339501.4709 535583.6053 514998.7234 371351.8806 369953.4724 239416.8833 279865.3992 149551.4909 398938.7786 221731.0446 299643.3355 402363.085 349848.125 804498.1724 220378.7096 198585.9106 264648.343 291511.0131 176020.5135 400278.6438 113734.9409 171468.6377 256527.945 195838.772 595473.4341 339307.6511 324739.7292 234325.3671 195933.0294 429397.1332 174108.0743 358262.809 367348.6366 270736.4176 382505.5161 796375.7767 374488.5921 343313.4401 467094.7753 391825.2255 201476.4408 323579.4597 493402.0552 574606.1568 244015.28 361286.0698 509601.9901 525713.876 457381.813 428421.1306 391055.741 496117.9241 360022.2693 318266.395 295384.6031 311506.7358 484960.6679 321539.0387 351484.8599 tyrosine 2084685.136 1694048.555 2204165.805 2672428.635 1861050.913 2059374.13 2859600.568 2596861.552 2146376.016 2196835.683 2080439.545 1512071.936 2106432.224 1491972.801 2568332.819 2192277.74 2261253.204 1764823.56 675670.2244 1972706.844 2478900.781 1891518.689 1866455.857 1542271.026 2314165.52 984457.6728 395813.3108 953589.3847 1510831.24 2515766.871 1355174.208 2239237.157 2310861.868 2414209.743 1739357.536 1443189.424 1861183.157 1976508.432 1943909.888 1294541.424 1639719.128 2067654.294 1097097.409 572080.2626 2828831.274 1010305.904 2466836.821 1617523.547 1490880.411 2138211.141 2557534.595 1334107.61 1729686.617 3123039.256 2271164.752 1813030.428 1637731.625 1398118.624 2251294.921 874901.3238 1204155.123 1586910.737 628873.08 1376075.044 1706804.375 1499009.2 2267058.282 2038205.467 2046244.467 1447036.956 1546969.517 2245327.919 1403830.445 1868133.039 1739320.466 1733877.502 1411527.418 1040413.89 1992688.21 1958910.197 1748101.146 2285317.384 1096281.554 1920232.943 2213153.634 2464362.542 1462545.004 2001766.887 2673740.145 2277118.157 2103871.111 2077196.482 2219827.772 2032773.18 2013115.378 1919063.436 1788716.769 1618895.061 2567440.242 1479566.439 1967919.531 uracil 396079.089 235824.0498 277549.9749 484761.2072 776141.6356 651715.373 454136.3446 298014.1117 173672.2077 180808.4206 186025.0355 291055.0431 276440.3121 225559.1422 203730.2815 214658.445 200779.5652 266417.5628 127348.5775 301527.8861 234057.5581 317146.7841 306228.6341 361475.9497 344254.142 386974.3057 418221.6604 279715.1767 325013.7657 247340.419 135171.7071 258094.762 354852.3925 337302.8772 135111.9845 305437.9251 136194.059 189042.2902 238480.9704 284554.1409 352289.3801 294747.6081 342170.9858 461487.6031 477900.3921 449942.1214 368556.3406 328283.9995 371403.126 275581.0258 213246.1812 164392.4955 308074.5851 222181.3613 169585.4243 300275.9422 187442.799 74227.25686 185807.8097 297470.526 100110.4751 230005.0114 166249.0809 192171.8524 194247.2493 253603.719 172682.8412 171482.1121 182380.7407 259428.6118 139249.4613 168286.1532 150725.2906 238703.1245 196304.3316 226946.8772 212002.0135 308593.2807 169838.903 180976.4747 154104.2495 138738.3187 114702.2651 119733.594 158762.1608 173568.416 267722.9274 264619.8422 214954.232 259461.3996 214627.8136 244836.9689 244164.3816 225470.9894 251558.5525 246641.7579 289506.6272 268125.2998 198444.4463 268752.9423 267645.7133 uridine minor 198122.2059 138133.0061 116823.0471 34360.05053 77333.43318 55431.4148 49365.48882 78518.6213 156495.4945 97635.32253 133778.163 134910.2391 153725.5124 166986.4815 191066.1607 169263.518 154802.7719 58546.69116 24974.16559 77171.37098 91068.96924 29873.86934 172164.5456 32081.74767 84620.32862 14956.57655 24351.27006 46911.50246 46060.46563 92635.20516 159722.3916 99586.06813 93674.52607 145899.5333 95126.91881 110182.2811 147951.9659 149682.7472 134090.6477 43092.40845 70336.08824 53171.97622 35176.77229 85020.47974 57174.35554 119255.0194 79284.63502 51576.46451 85161.74291 42709.02834 102915.5303 91716.37187 149457.0277 115095.9781 122398.456 136572.7928 79676.04234 67869.08664 89752.8195 79431.54341 113177.8835 133573.3353 32907.41837 26052.92063 113238.0546 83555.6813 125479.2243 182591.3952 151208.1157 29875.34291 43380.44744 170855.7985 95722.02273 148225.5592 179383.7063 127208.1899 168499.6895 162359.7936 134595.3274 124803.6344 183306.0116 127023.467 45567.79055 137561.1766 187543.4407 68166.90648 75383.62533 87846.96919 143444.0473 116059.6534 107669.9345 122578.4165 118366.8045 102090.905 94498.80009 102665.8588 93529.53114 108476.1677 158810.604 111149.028 96025.58853 valine 3959744.296 1881889.673 2027678.697 2633407.204 1726561.981 1937296.073 2437121.105 3814175.385 2150803.67 2092541.254 2829638.072 1436068.653 3109604.125 2155883.288 3028409.5 3003793.523 2840902.423 2299643.536 751167.8331 2673863.093 2772548.679 1774060.289 2693144.001 2646250.78 2861342.208 3170801.873 3299688.98 2383988.124 2253472.273 2609680.785 2821105.012 2613891.17 3463050.505 1957610.065 2549632.894 2653201.502 3231131.914 3338855.977 3391458.471 2649841.398 2710835.303 2489274.345 1502677.822 3114816.325 2014939.286 2665544.485 2834564.936 2893881.335 2605418.414 2493058.954 2894641.049 2602235.025 3082916.887 1637412.527 3046767.659 1723793.162 2851661.209 1713243.215 3643215.601 2363639.751 2004446.602 2330060.575 1376076.054 2027184.857 3495185.048 2497280.713 3226152.893 2867788.855 2658508.814 2837022.806 1970787.66 3323862.714 2007346.844 1750224.583 2273164.553 2636204.508 2057205.462 2056525.625 3170976.246 3142387.264 2231150.054 2228613.647 1152759.867 2446266.957 2234436.697 3657494.523 3042022.982 3153772.808 2364448.183 3270092.164 2664850.744 3017880.305 2953143.528 2815050.568 3245302.539 3103564.008 3210780.268 2990394.163 1949423.594 3152562.463 3208012.575 z dioctylphtalate 7208.75022 183907.8936 201186.8796 269287.7043 529554.159 383913.9802 152879.7845 128688.1513 333845.486 264825.186 135880.6252 161297.6761 205282.4646 226939.6619 313329.7546 217447.2146 201355.2636 332594.162 202.6301468 187245.8872 227888.2512 260493.3275 404687.156 240271.9735 406140.0915 444332.5332 1796.786293 366545.3868 331473.9133 213327.4014 269462.1831 214714.6145 171400.2454 181703.7001 276265.5108 186461.0836 174912.3086 215786.2581 175036.748 2589.30066 261152.8806 218459.1592 166579.9825 211739.6826 4121.14056 219438.9547 209930.4193 160099.0872 192703.8333 140228.3358 515185.6648 473388.406 7806.152506 9843.939097 200711.9352 283895.7293 167624.6909 255800.8654 138351.3307 284254.4983 475230.8662 186563.9099 137595.5013 5093.273769 325234.2593 469326.4768 136014.5014 186086.0742 157458.0037 313100.0348 413791.2072 234260.5618 206572.9633 204464.8228 323216.4852 171854.1994 926920.0646 232735.0453 203378.9769 4208.325808 732911.0631 630275.7725 169671.0676 198452.6553 203847.6595 342113.1668 154702.7802 150254.3924 237485.2922 181110.7557 138744.8396 209803.7214 232365.5147 309306.6117 109686.0375 225257.0685 164270.5652 190303.9679 173506.096 164307.6966 160356.4216 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention_index quantmass 1-monopalmitin 902507 371 2-hydroxybutanoic acid 259826 131 2-hydroxyglutaric acid 508940 247 3-phosphoglycerate 612470 227 alanine 244959 116 aminomalonic acid 457163 218 arabitol 569134 217 asparagine dehydrated 476109 100 benzoic acid 338781 179 beta alanine 437797 248 beta-hydroxybutyric acid 280289 147 capric acid 452601 229 citric acid 619803 273 creatine major dehydrated TMS3 501579 143 cysteine 500494 220 dehydroascorbic acid 633480 173 fructose-6-phosphate 2 807433 459 fumaric acid 392268 245 gluconic acid 694524 333 glucose-6-phosphate major 812999 387 glutaric acid 422187 158 glyceric acid 379286 189 glycolic acid 229350 177 heptadecanoic acid 751505 117 hexitol 704774 318 isoleucine 360577 158 linoleic acid 777348 337 methionine 483951 176 myo-inositol 730658 217 n-acetyl-d-hexosamine 2 749226 319 n-methylalanine 288139 130 octadecanol 755925 327 oxoproline 486729 156 pelargonic acid 399814 215 phenylalanine 536679 218 proline 365741 142 putrescine 588605 174 serine minor 339553 116 sophorose 972799 319 sophorose minor 965511 319 threonine 411756 218 tryptophan 780426 202 tyrosine 672235 218 uracil 386386 241 uridine minor 857855 258 valine 315026 144 z dioctylphtalate 891860 149 METABOLITES_END #END