#METABOLOMICS WORKBENCH michaelsa93_20160701_111053_mwtab.txt DATATRACK_ID:661 VERSION 1 CREATED_ON November 15, 2016, 8:44 am #PROJECT PR:PROJECT_TITLE Metabolic profiling during ex vivo machine perfusion of the human liver PR:PROJECT_SUMMARY As donor organ shortages persist, functional machine perfusion is under PR:PROJECT_SUMMARY investigation to improve preservation of the donor liver. The transplantation of PR:PROJECT_SUMMARY donation after circulatory death (DCD) livers is limited by poor outcomes, but PR:PROJECT_SUMMARY its application may be expanded by ex vivo repair and assessment of the organ PR:PROJECT_SUMMARY before transplantation. Here we employed subnormothermic (21 °C) machine PR:PROJECT_SUMMARY perfusion of discarded human livers combined with metabolomics to gain insight PR:PROJECT_SUMMARY into metabolic recovery during machine perfusion. Improvements in energetic PR:PROJECT_SUMMARY cofactors and redox shifts were observed, as well as reversal of PR:PROJECT_SUMMARY ischemia-induced alterations in selected pathways, including lactate metabolism PR:PROJECT_SUMMARY and increased TCA cycle intermediates. We next evaluated whether DCD livers with PR:PROJECT_SUMMARY steatotic and severe ischemic injury could be discriminated from PR:PROJECT_SUMMARY ‘transplantable’ DCD livers. Metabolomic profiling was able to cluster PR:PROJECT_SUMMARY livers with similar metabolic patterns based on the degree of injury. Moreover, PR:PROJECT_SUMMARY perfusion parameters combined with differences in metabolic factors suggest PR:PROJECT_SUMMARY variable mechanisms that result in poor energy recovery in injured livers. We PR:PROJECT_SUMMARY conclude that machine perfusion combined with metabolomics has significant PR:PROJECT_SUMMARY potential as a clinical instrument for the assessment of preserved livers. PR:INSTITUTE University of California, Davis PR:DEPARTMENT Genome and Biomedical Sciences Facility PR:LABORATORY WCMC Metabolomics Core PR:LAST_NAME Fiehn PR:FIRST_NAME Oliver PR:ADDRESS 1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis, PR:ADDRESS CA 95616 PR:EMAIL ofiehn@ucdavis.edu PR:PHONE (530) 754-8258 PR:FUNDING_SOURCE NIH U24DK097154 PR:PUBLICATIONS Metabolic profiling during ex vivo machine perfusion of the human liver PR:DOI 10.1038/srep22415 #STUDY ST:STUDY_TITLE Metabolic profiling during ex vivo machine perfusion of the human liver (part ST:STUDY_TITLE III) ST:STUDY_SUMMARY As donor organ shortages persist, functional machine perfusion is under ST:STUDY_SUMMARY investigation to improve preservation of the donor liver. The transplantation of ST:STUDY_SUMMARY donation after circulatory death (DCD) livers is limited by poor outcomes, but ST:STUDY_SUMMARY its application may be expanded by ex vivo repair and assessment of the organ ST:STUDY_SUMMARY before transplantation. Here we employed subnormothermic (21 °C) machine ST:STUDY_SUMMARY perfusion of discarded human livers combined with metabolomics to gain insight ST:STUDY_SUMMARY into metabolic recovery during machine perfusion. Improvements in energetic ST:STUDY_SUMMARY cofactors and redox shifts were observed, as well as reversal of ST:STUDY_SUMMARY ischemia-induced alterations in selected pathways, including lactate metabolism ST:STUDY_SUMMARY and increased TCA cycle intermediates. We next evaluated whether DCD livers with ST:STUDY_SUMMARY steatotic and severe ischemic injury could be discriminated from ST:STUDY_SUMMARY ‘transplantable’ DCD livers. Metabolomic profiling was able to cluster ST:STUDY_SUMMARY livers with similar metabolic patterns based on the degree of injury. Moreover, ST:STUDY_SUMMARY perfusion parameters combined with differences in metabolic factors suggest ST:STUDY_SUMMARY variable mechanisms that result in poor energy recovery in injured livers. We ST:STUDY_SUMMARY conclude that machine perfusion combined with metabolomics has significant ST:STUDY_SUMMARY potential as a clinical instrument for the assessment of preserved livers. ST:INSTITUTE University of California, Davis ST:DEPARTMENT Genome and Biomedical Sciences Facility ST:LABORATORY WCMC Metabolomics Core ST:LAST_NAME Fiehn ST:FIRST_NAME Oliver ST:ADDRESS 1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis, ST:ADDRESS CA 95616 ST:EMAIL ofiehn@ucdavis.edu ST:PHONE (530) 754-8258 ST:STUDY_COMMENTS The first 4 samples were a test run to see how efficient the analysis was and ST:STUDY_COMMENTS were run on a lipidomics platform. The next 12 samples were the used in the ST:STUDY_COMMENTS paper and were the same as the original 4 samples, but they were split into 3 ST:STUDY_COMMENTS biological replicates and run on the GC platform. ST:PUBLICATIONS doi:10.1038/srep22415 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS 23.0.A_01 Inj09_SA01_BruinCSH.d Collection Time:- Treatment=steatotic liver; Replicate=1 SUBJECT_SAMPLE_FACTORS 23.0.B_02 Inj22_SA02_BruinCSH.d Collection Time:- Treatment=steatotic liver; Replicate=2 SUBJECT_SAMPLE_FACTORS 23.0.C_03 Inj14_SA03_BruinCSH.d Collection Time:- Treatment=steatotic liver; Replicate=3 SUBJECT_SAMPLE_FACTORS 23.1.A_04 Inj06_SA04_BruinCSH.d Collection Time:1 Hr Treatment=steatotic liver; Replicate=1 SUBJECT_SAMPLE_FACTORS 23.1.B_05 Inj10_SA05_BruinCSH.d Collection Time:1 Hr Treatment=steatotic liver; Replicate=2 SUBJECT_SAMPLE_FACTORS 23.1.C_06 Inj20_SA06_BruinCSH.d Collection Time:1 Hr Treatment=steatotic liver; Replicate=3 SUBJECT_SAMPLE_FACTORS 23.2.A_07 Inj01_SA07_BruinCSH.d Collection Time:2 Hr Treatment=steatotic liver; Replicate=1 SUBJECT_SAMPLE_FACTORS 23.2.B_08 Inj05_SA08_BruinCSH.d Collection Time:2 Hr Treatment=steatotic liver; Replicate=2 SUBJECT_SAMPLE_FACTORS 23.2.C_09 Inj17_SA09_BruinCSH.d Collection Time:2 Hr Treatment=steatotic liver; Replicate=3 SUBJECT_SAMPLE_FACTORS 23.3.A_10 Inj12_SA10_BruinCSH.d Collection Time:3 Hr Treatment=steatotic liver; Replicate=1 SUBJECT_SAMPLE_FACTORS 23.3.B_11 Inj24_SA11_BruinCSH.d Collection Time:3 Hr Treatment=steatotic liver; Replicate=2 SUBJECT_SAMPLE_FACTORS 23.3.C_12 Inj21_SA12_BruinCSH.d Collection Time:3 Hr Treatment=steatotic liver; Replicate=3 SUBJECT_SAMPLE_FACTORS 31.0.A_13 Inj04_SA13_BruinCSH.d Collection Time:- Treatment=steatotic liver; Replicate=1 SUBJECT_SAMPLE_FACTORS 31.0.B_14 Inj02_SA14_BruinCSH.d Collection Time:- Treatment=steatotic liver; Replicate=2 SUBJECT_SAMPLE_FACTORS 31.0.C_15 Inj11_SA15_BruinCSH.d Collection Time:- Treatment=steatotic liver; Replicate=3 SUBJECT_SAMPLE_FACTORS 31.1.A_16 Inj15_SA16_BruinCSH.d Collection Time:1 Hr Treatment=steatotic liver; Replicate=1 SUBJECT_SAMPLE_FACTORS 31.1.B_17 Inj23_SA17_BruinCSH.d Collection Time:1 Hr Treatment=steatotic liver; Replicate=2 SUBJECT_SAMPLE_FACTORS 31.1.C_18 Inj03_SA18_BruinCSH.d Collection Time:1 Hr Treatment=steatotic liver; Replicate=3 SUBJECT_SAMPLE_FACTORS 31.2.A_19 Inj13_SA19_BruinCSH.d Collection Time:2 Hr Treatment=steatotic liver; Replicate=1 SUBJECT_SAMPLE_FACTORS 31.2.B_20 Inj08_SA20_BruinCSH.d Collection Time:2 Hr Treatment=steatotic liver; Replicate=2 SUBJECT_SAMPLE_FACTORS 31.2.C_21 Inj19_SA21_BruinCSH.d Collection Time:2 Hr Treatment=steatotic liver; Replicate=3 SUBJECT_SAMPLE_FACTORS 31.3.A_22 Inj16_SA22_BruinCSH.d Collection Time:3 Hr Treatment=steatotic liver; Replicate=1 SUBJECT_SAMPLE_FACTORS 31.3.B_23 Inj18_SA23_BruinCSH.d Collection Time:3 Hr Treatment=steatotic liver; Replicate=2 SUBJECT_SAMPLE_FACTORS 31.3.C_24 Inj07_SA24_BruinCSH.d Collection Time:3 Hr Treatment=steatotic liver; Replicate=3 #COLLECTION CO:COLLECTION_SUMMARY Liver biopsies were snap frozen in liquid nitrogen and stored at ­80. Tissue CO:COLLECTION_SUMMARY was pulverized, while frozen and tissue was aliquoted into .6 ml tubes between CO:COLLECTION_SUMMARY 30 and 70 mg of liver tissue. 3 replicates are provided per sample. CO:COLLECTION_PROTOCOL_FILENAME StudyDesign_BoteBruinsma_072414.pdf CO:SAMPLE_TYPE Tissue CO:STORAGE_CONDITIONS -80 C CO:TISSUE_CELL_QUANTITY_TAKEN between 30 and 70 mg #TREATMENT TR:TREATMENT_SUMMARY 2 livers (names 23 and 31) were perfused for 3 hours, providing 4 time­course TR:TREATMENT_SUMMARY (0, 1, 2, 3) biopsies. 3 replicates for each biopsy (A, B ,C). These were the TR:TREATMENT_SUMMARY only 2 run on the Lipidomics platform. TR:TREATMENT_PROTOCOL_FILENAME StudyDesign_BoteBruinsma_072414.pdf #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 1. Weigh 4mg tissue sample in to a 2mL Eppendorf tube. 2. Add 1mL extraction SP:SAMPLEPREP_SUMMARY solvent to the tissue sample and homogenize for 45 seconds ensuring that sample SP:SAMPLEPREP_SUMMARY resembles a powder. In between samples, clean the homogenizer in solutions of SP:SAMPLEPREP_SUMMARY methanol, acetone, water, and the extraction solvent in the order listed. 3. SP:SAMPLEPREP_SUMMARY Vortex samples for 10 seconds, then 5 minutes on 4°C shaker. 4. Centrifuge the SP:SAMPLEPREP_SUMMARY samples for 2 minutes at 14,000 rcf. Aliquot 500μL supernatant for analysis, SP:SAMPLEPREP_SUMMARY and 500μL for a backup. Store backup aliquots in the -20°C freezer. 5. SP:SAMPLEPREP_SUMMARY Evaporate one 500μl analysis aliquot in the Labconco Centrivap cold trap SP:SAMPLEPREP_SUMMARY concentrator to complete dryness (typically overnight). 6. The dried aliquot is SP:SAMPLEPREP_SUMMARY then re-suspended with 500l 50% acetonitrile (degassed as given) 7. SP:SAMPLEPREP_SUMMARY Centrifuge for 2 minutes at 14,000 rcf using the centrifuge Eppendorf 5415. 8. SP:SAMPLEPREP_SUMMARY Remove supernatant to a new Eppendorf tube. 9. Evaporate the supernatant to SP:SAMPLEPREP_SUMMARY dryness in the the Labconco Centrivap cold trap concentrator. 10. Submit to SP:SAMPLEPREP_SUMMARY derivatization. SP:SAMPLEPREP_PROTOCOL_FILENAME SOP_Extraction_of_Liver_Tissue_Samples.pdf SP:PROCESSING_METHOD Homogenization #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent 6550 CH:COLUMN_NAME Waters Acquity CSH C18 (100 x 2.1mm, 1.7um) CH:COLUMN_NAME 1.7um Pre-Column CH:FLOW_GRADIENT 15% B to 99%B CH:FLOW_RATE 0.6 mL/min CH:COLUMN_TEMPERATURE 65 C CH:METHODS_FILENAME Data_Dictionary_Fiehn_laboratory_CSH_QTOF_lipidomics_05-29-2014.pdf CH:SOLVENT_A 60:40 Acetonitrile:Water +10mM Ammonium Acetate +10mM Acetic Acid CH:SOLVENT_B 9:1 Isopropanol:Acetonitrile +10mM Ammonium Acetate +10mM Acetic Acid CH:COLUMN_PRESSURE 450-850 bar CH:INTERNAL_STANDARD See data dictionary CH:RETENTION_TIME See data dictionary CH:SAMPLE_INJECTION 5 uL CH:ANALYTICAL_TIME 13 min CH:CAPILLARY_VOLTAGE 3500 V CH:TIME_PROGRAM 15 min CH:WEAK_WASH_SOLVENT_NAME Isopropanol CH:STRONG_WASH_SOLVENT_NAME Isopropanol CH:TARGET_SAMPLE_TEMPERATURE Autosampler temp 4 C CH:RANDOMIZATION_ORDER Excel generated #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME WCMC Metabolomics Core AN:SOFTWARE_VERSION MassHunter AN:DATA_FORMAT .d #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Agilent 6550 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:CAPILLARY_VOLTAGE 3500 V MS:COLLISION_GAS Nitrogen MS:DRY_GAS_FLOW 13 L/min MS:DRY_GAS_TEMP 200 C MS:FRAGMENT_VOLTAGE 175 V MS:FRAGMENTATION_METHOD Auto MS/MS MS:ION_SOURCE_TEMPERATURE 325 C MS:ION_SPRAY_VOLTAGE 1000 V MS:IONIZATION Neg MS:PRECURSOR_TYPE Intact Molecule MS:REAGENT_GAS Nitrogen MS:SOURCE_TEMPERATURE 325 C MS:DATAFORMAT .d MS:DESOLVATION_GAS_FLOW 11 L/min MS:DESOLVATION_TEMPERATURE 350 C MS:NEBULIZER 35 psig MS:OCTPOLE_VOLTAGE 750 V MS:RESOLUTION_SETTING extended dynamic range MS:SCAN_RANGE_MOVERZ 60-1700 Da MS:SCANNING_CYCLE 2 Hz MS:SCANNING_RANGE 60-1700 Da MS:SKIMMER_VOLTAGE 65 V #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS counts MS_METABOLITE_DATA_START Samples Inj09_SA01_BruinCSH.d Inj22_SA02_BruinCSH.d Inj14_SA03_BruinCSH.d Inj06_SA04_BruinCSH.d Inj10_SA05_BruinCSH.d Inj20_SA06_BruinCSH.d Inj01_SA07_BruinCSH.d Inj05_SA08_BruinCSH.d Inj17_SA09_BruinCSH.d Inj12_SA10_BruinCSH.d Inj24_SA11_BruinCSH.d Inj21_SA12_BruinCSH.d Inj04_SA13_BruinCSH.d Inj02_SA14_BruinCSH.d Inj11_SA15_BruinCSH.d Inj15_SA16_BruinCSH.d Inj23_SA17_BruinCSH.d Inj03_SA18_BruinCSH.d Inj13_SA19_BruinCSH.d Inj08_SA20_BruinCSH.d Inj19_SA21_BruinCSH.d Inj16_SA22_BruinCSH.d Inj18_SA23_BruinCSH.d Inj07_SA24_BruinCSH.d Factors Collection Time:- Collection Time:- Collection Time:- Collection Time:1 Hr Collection Time:1 Hr Collection Time:1 Hr Collection Time:2 Hr Collection Time:2 Hr Collection Time:2 Hr Collection Time:3 Hr Collection Time:3 Hr Collection Time:3 Hr Collection Time:- Collection Time:- Collection Time:- Collection Time:1 Hr Collection Time:1 Hr Collection Time:1 Hr Collection Time:2 Hr Collection Time:2 Hr Collection Time:2 Hr Collection Time:3 Hr Collection Time:3 Hr Collection Time:3 Hr 5.06_554.48 5377 5673 5086 5260 5973 7454 6966 6301 5349 5980 8236 7785 7922 5.98_584.53 5525 5542 6622 6667 6881 7344 8374 8109 7252 6801 7181 8264 4740 5863 5271 5.73_572.48_5.74_582.51 60835 62517 71129 67422 66534 91486 96671 88626 79771 81412 81896 99776 77600 78944 70235 108546 131645 136945 126341 109419 116195 170385 155177 148250 5.15_580.49 4034 5621 5554 5216 4467 5030 5524 6922 7456 6822 6563 5213 5500 7741 7741 7229 6.44_610.54 19831 19091 22424 24351 24374 30098 33191 28507 27159 23156 26450 31855 16161 17718 15358 21057 30525 27154 33131 25073 25722 38380 31229 31407 7.17_628.54_7.14_638.57 26036 25968 30610 29086 30399 37489 41418 37167 32036 29818 31018 37814 29699 31116 25783 39259 47572 46811 51374 37856 42451 60800 55770 54058 7.5_652.59 4922 4531 6062 5453 5072 6169 7755 6477 6283 5211 5731 6830 8629 8648 6934 8469 11437 10481 13425 9527 10537 15857 13428 14003 7.82_656.58_7.79_666.6 87742 88212 99207 96167 93272 104908 119378 111181 99376 88637 98444 108996 109191 108808 94597 106994 131970 128057 149411 112638 124541 167388 147795 148770 7.24_664.59 9475 9147 10853 10905 10474 12752 14322 12786 10105 9792 10950 13095 12444 12720 10937 13917 19472 16894 21658 15113 17773 25049 20095 20267 8.14_670.59_8.13_680.62 58579 58104 66740 59417 63450 67476 77740 71691 66571 59027 63141 72827 81729 86846 71703 76258 94782 93492 112370 83137 89537 116759 106537 110919 8.45_694.64_8.45_684.61 149891 150307 169894 159697 161926 172540 194557 179925 174478 145829 161880 177207 177310 178446 157843 147893 189709 181088 222578 170821 182258 232160 208313 209551 7.77_692.62 50680 52433 60689 61990 61029 68339 78483 70552 61325 60082 63805 71271 92475 91446 76100 90521 114402 106139 134891 100613 108221 153785 130882 131644 9.15_1447.96 21992 23143 33881 24986 24595 21342 26928 23992 21552 17825 21014 20062 28664 28917 23938 23831 32493 30973 29992 20268 23044 29276 25046 29056 3.29_281.25 30563 28682 41709 22837 26912 33070 47063 44207 41281 26250 29038 37818 9200 9438 8629 11666 14477 14045 11852 7513 10529 15226 12571 10806 2.9_279.23 12731 12054 20108 8981 10681 17015 17905 18133 18865 8860 9795 15697 4768 4441 3282 7027 8311 8101 5394 3843 5253 8992 6682 5454 2.8_303.23 16601 16535 24675 18033 20473 26541 20797 22432 18106 12985 14781 23460 8468 8093 6562 13169 16462 17730 11379 6798 9049 17126 11064 8131 7.76_856.69 4185 4442 4372 4537 3921 4052 4658 4132 3809 4160 4203 3728 6973 6237 5977 5924 5475 5158 5303 4701 4480 4966 4908 4753 1.58_540.33 23648 22458 25232 15523 18713 13438 22255 22472 23892 11658 17494 15968 28089 27639 24588 4913 6884 6639 9462 5320 5572 8078 5395 7071 1.25_564.33 3000 3520 4091 2472 2476 4217 3807 4178 2256 3491 2026 2219 2090 1.62_452.28 13184 12861 16035 8338 10230 8564 12755 14927 12349 7336 9150 9706 19323 18355 17495 5990 7587 6812 7417 4768 9925 7263 4.92_750.53 9195 8607 10191 9251 9460 9774 10242 8702 8267 6718 7570 8407 11259 11309 9783 6307 8485 8859 11582 8927 8475 9826 7759 9477 5.53_778.56 69395 66980 75041 71015 72126 72989 72741 64467 64286 51904 54810 57917 58337 59511 55363 46769 57918 54264 58998 50008 49905 50758 46902 48508 4.99_776.54 45799 44826 50231 47474 49215 50008 54245 49392 49285 41231 45458 47286 34869 36186 30385 22813 28134 25477 34876 30223 29347 32637 30187 32229 4.53_774.53 9440 9522 11452 10012 11145 11077 14519 12032 12976 10212 11326 12130 12467 13393 12585 8441 9611 9302 14141 12331 11606 12981 11572 12038 4.81_788.54 7199 6691 7533 7648 7413 7354 8260 7966 7820 6327 6953 7525 8601 8769 7817 6442 7914 7188 10635 8914 7642 8424 7988 8733 6.21_806.59 9818 10552 11341 10415 10010 11463 10566 11017 9836 8402 8978 8988 7669 8118 7332 6569 8142 7599 9069 7654 7382 7357 7082 7008 5.61_804.58 387278 389158 433683 421771 418356 418425 450673 414573 418789 357306 386538 393827 362597 372461 321170 281350 349721 323350 421372 349977 361245 364715 327702 338756 5.13_802.56_5.13_870.55 573772 576928 652628 593435 619923 597875 665530 621527 604465 554253 564939 566989 659742 654491 585948 548229 619293 596171 707233 606520 615640 632838 575606 592277 5.42_816.58 10428 10103 11171 10451 10973 11183 12282 10857 10576 9341 9600 9674 11511 12064 10973 10099 11155 10938 13659 10959 10778 11756 11136 10811 6.28_832.61 60839 60146 70598 65413 65980 66068 73579 70399 68342 60279 67205 65452 62198 63489 54070 43772 57337 53616 70788 63008 62430 65585 57147 61827 5.77_830.59_5.77_898.58 231621 234006 255379 247172 251930 249620 278838 254084 256632 220564 233229 245528 291401 288358 261622 216496 262519 241805 299575 256788 259016 277152 252794 261110 5.3_828.58 81524 80345 89176 85111 84486 84770 93110 84835 87133 73983 77155 79667 80825 78534 71503 61428 70634 66896 85829 71544 73897 79135 72593 72755 5.04_826.56 272016 270853 302106 273799 279829 283944 314776 287627 287219 256920 272894 281903 224946 223232 194929 177436 220422 201904 251406 217302 207368 221773 201148 209510 4.64_824.54 50489 51766 57790 54763 53568 53072 61423 55866 54161 44888 49709 50301 66487 69103 57869 46776 59852 56248 75420 60671 60705 64814 57829 58786 5.95_856.61 21680 22207 23653 23590 23868 23878 25056 24117 22851 19945 22551 22502 23857 24705 21540 16193 19378 18810 25339 20981 21729 24337 20817 21634 5.69_854.59 101305 98688 110620 104797 107092 108073 115833 107422 104508 90866 100576 102441 86071 84907 73073 62904 76526 71893 91738 75486 75270 81481 74672 76764 5.08_852.58 28338 28107 29278 28331 29256 29635 30870 30897 28770 26257 27903 29588 21284 21954 19701 18825 21707 21446 26246 23464 23166 22509 20201 21050 4.86_850.56 120502 125800 138670 130132 126164 130480 143783 132789 130197 110543 119993 122954 114562 118221 102829 90749 110288 104291 155155 121064 127903 126471 113752 119562 6.14_882.62 4175 4060 4363 4293 4396 4510 4744 4491 4653 3816 4239 4142 2326 2042 2471 2342 2296 5.69_880.61 7648 6879 7634 8317 7237 7655 8209 8034 7458 6442 7559 7533 5812 5405 5370 4275 4966 4660 6588 5873 5215 5361 5394 5335 5.5_878.59 35301 34701 38064 36562 37817 35589 41519 36618 36955 30554 33653 34412 33593 33207 30330 24235 29777 27524 40640 32658 35020 36211 32727 34526 5.78_716.52 144980 144251 166454 154738 159513 154734 167973 158421 154815 122776 137341 137833 115188 107464 91519 71807 97549 87454 86599 74046 72380 84281 71027 80095 5.31_714.51 240133 242801 273711 263657 271142 269743 306130 273006 285989 239770 267891 265268 234008 235917 213615 182796 225594 209124 229202 196011 193975 223036 197623 209404 5.14_742.54 6496 6680 6938 6936 7049 7016 7442 6743 7020 6238 6999 6691 7894 7698 6531 6292 6925 6814 8097 6907 6746 7291 6908 6656 5.97_742.54 246910 244256 283066 256463 262002 259332 298183 278649 271772 232841 259712 255926 247562 256594 218665 195622 244825 233321 249161 215163 206472 242306 214358 222344 5.38_740.52 59273 56243 64899 60138 60347 60025 71375 70168 65080 60655 65187 66301 71633 72836 65045 71544 81845 77962 71104 60710 60157 65172 60822 64998 5.19_738.51 320243 309764 352223 326241 332918 334537 375549 352261 355076 317159 341246 352208 260171 265907 230106 218196 257483 246430 285925 253050 239016 257566 233288 251632 5.87_766.54 579343 572533 658825 601825 622486 630446 668468 616976 614646 537807 566408 569266 560875 562378 517875 463480 542829 532938 561381 505524 511500 542488 501323 534956 5.07_762.51 292036 283928 308447 296727 301370 308975 344500 305647 321022 271389 291880 306254 250401 257053 226245 185085 229563 208140 268407 227337 216201 230512 206242 219197 5.37_840.58 4683 4310 5018 4838 4453 4668 4750 4764 4264 4186 4222 4433 3605 3684 3734 3144 3559 3225 4067 3693 3548 3699 3251 3462 5.26_764.52 103683 105370 112102 109636 109734 114425 126259 114498 112171 103374 108478 108648 67105 68245 60173 58148 70725 64764 75104 65325 62773 61868 59503 59751 5.1_747.52 30169 28572 32702 30689 31262 31359 35243 31337 33806 26269 30116 30566 41024 43287 34519 31240 40813 37383 43231 34642 35694 41907 37174 37352 4.8_773.54 36848 36688 46617 38434 40387 36734 44689 39079 37523 31435 36284 38069 128177 129668 104536 75357 107374 91055 129785 94772 92139 118347 96294 102992 4.37_771.52 28314 27733 35695 28926 30151 27623 32401 32525 28863 24924 28347 29886 118174 120579 101220 74683 100714 88500 116285 90755 89916 110078 92935 105648 4.01_769.5 8612 7533 9716 8151 8821 8406 8509 8916 8285 6676 7882 8294 31698 33152 27082 20702 27223 24357 31355 24458 23890 30638 26331 30274 4.19_819.52 15271 14102 17070 14147 13261 13176 15114 13518 13086 11122 12191 12555 61245 62341 49818 40077 56739 49875 63620 46079 46178 53526 45469 51079 3.86_817.5 10633 9983 10477 8857 8932 8485 10096 8653 8370 7236 8366 8025 38076 39320 30491 27387 35391 31415 37821 29979 30069 33714 29419 34565 4.39_807.5 13619 13926 14257 15938 15699 13728 15900 15307 14513 11682 14961 12620 4.93_835.53 123520 128926 179183 162315 157540 136708 181091 155444 139850 92649 122640 120359 196534 192738 133683 100263 189719 161151 191755 108969 124001 181612 142860 170419 4.51_833.52 40833 43029 44228 47449 46952 41868 44994 43914 42265 34049 41446 36857 32634 33353 26836 30376 40355 35471 25938 23558 23449 30157 29519 32147 5.53_863.56 21623 23144 25666 23052 23913 21666 24833 24689 23250 21019 23444 19849 11013 11161 9718 11487 13356 13623 9280 8512 9692 12678 12013 12015 5.09_861.55 180975 193130 209010 199414 194658 167069 191123 193126 177623 146289 167140 152857 118284 116672 97840 108968 133834 121435 99869 88142 100465 132401 128322 138005 4.61_859.53 5593 5768 6111 7379 6551 6015 6561 7070 6437 5444 6823 5418 7957 8037 7084 10003 12426 10995 10197 8973 9912 8939 9127 9329 4.44_857.52 32506 32679 33863 39870 39221 34351 37934 37452 35404 29882 35145 31762 33474 32359 26729 29734 37609 32536 28201 24942 27228 31844 30626 32114 5.26_887.56 54983 62597 72399 66505 67159 56696 63680 63241 59126 42524 53165 44571 81793 78486 68559 62305 80211 73532 72444 54930 67850 98479 87153 90614 5.01_885.55 483697 513392 548486 535146 523776 468521 491553 516877 474459 385047 441212 395259 596839 569974 527809 496252 584523 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41384 43009 45317 57161 58549 50049 40316 50789 47141 58846 48850 49061 50597 43177 46431 6.28_829.64 4833 5220 5440 5110 5124 4819 5243 5104 5126 4497 4772 4757 7688 8241 6694 5011 6461 5878 7629 7177 6633 6483 5707 6445 7.21_845.67 22443 20881 25345 22108 22809 22698 23355 23353 22455 19009 21208 22131 30504 32088 27474 21449 27903 27150 31282 25826 24870 27156 25126 25083 6.58_843.66 2455 2518 2985 2458 2625 2570 2630 2468 2691 2412 2529 2392 4622 4677 4083 2910 3850 3376 4759 3878 3698 3747 3359 3618 7.54_859.69 42087 41050 49596 44722 44042 44841 48233 44798 43788 37592 41157 40265 50689 51707 45780 37734 46532 43765 51079 43698 43986 44650 38714 41579 6.84_857.67 38830 36430 41276 40777 39284 38542 40691 39752 38113 34661 37077 38265 59962 60777 52478 44767 54503 50558 64317 56682 54400 52787 47813 52141 6.28_855.66 6507 6547 6978 6493 6896 7156 7200 7005 6764 5712 5888 6385 12526 13080 11485 8533 10819 10132 13351 11839 10961 10489 9636 10328 5.77_1616.18 6299 6620 7404 7187 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8820 7589 7825 6412 6479 6710 9520 9403 7654 5758 7854 6421 10242 7946 8049 9552 8097 8760 7.77_709.61 12312 12093 12723 13557 13214 13966 15808 14709 13641 12485 13501 13849 17088 16168 15536 16643 18247 18613 19172 17518 18697 20160 19561 20259 5.98_810.53 6369 6286 6203 6633 6597 6624 6653 6926 6317 6516 6995 5895 6140 6638 6614 5998 5906 6289 6055 5964 5960 12.14_119.04 7691 10471 6265 7970 7601 56696 9145 16990 10738 6207 8030 37659 8458 7064 7429 11665 16874 60467 6844 11088 10291 23888 8477 149975 13.76_119.04 60570 8894 4588 6271 15405 5890 8284 9470 7196 5090 54170 24909 6026 119017 5450 11563 9363 57348 9413 6744 7833 8888 7468 14274 0.52_151.03 5946 6777 4243 5185 4922 6171 6650 6193 7186 3971 5008 6742 8097 7721 4.46_160.84 4303 4781 4451 4138 4534 4288 4923 4506 4731 4073 4627 4567 4146 4028 3824 3674 4673 4245 4005 3406 3613 4621 4320 3877 5.4_162.84 3447 3762 2930 2902 3018 3553 3030 2880 3194 3691 3861 3240 3342 3246 3950 4194 3774 3271 3184 3421 3707 3102 3980 3410 4.52_162.84 3570 4633 4115 4338 4106 4255 4154 4095 4647 4288 4135 4048 3575 3631 3345 3470 4676 3730 3498 2964 3413 3539 3866 3795 0.51_179.06 3887 4641 2001 7926 5776 7217 6344 5886 6260 4664 5238 5858 5977 7036 3950 3231 5280 3104 3351 3889 4334 3713 3951 4097 9.14_197.81 4457 4875 6340 5063 5108 4987 5661 5492 5129 4578 5607 5818 5312 5730 6142 6129 5761 5185 6456 5746 5855 11.36_230.05 8946 8950 8926 8930 9018 9074 9581 9045 8374 8631 8708 5974 5957 6330 4146 4745 4981 4716 10.65_230.05 9201 8751 9825 8884 8689 8704 9809 8682 8715 8462 8467 8687 8517 8897 8702 8413 8491 8717 8408 8607 8288 8432 8485 8487 4.97_231.93 4675 5414 4207 5671 5274 5146 5207 5259 5473 4445 5118 5021 4805 4.93_239.1 2112 2238 2351 2311 2264 2601 2577 2422 2312 2513 2554 3212 4048 3121 3116 3481 2870 3495 3319 3116 3445 3223 3294 0.73_307.1 45092 48810 39496 15307 16887 14756 31140 20399 21081 19285 22130 20647 4.93_311.17 2406 2529 2714 2776 2567 2452 2690 2602 2744 2561 2711 2803 5069 5390 5505 4303 4531 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28955 7.58_668.58 10230 10300 11386 11403 10399 12665 13490 12557 11189 10879 11801 13509 16480 16492 14402 17935 21117 20861 22797 18675 19149 24454 22020 22350 7.56_678.6 5768 5850 6912 6589 6205 7387 8191 7494 6676 5798 7293 8029 10431 10253 8875 9510 13513 11991 15466 10880 11691 15588 13916 13520 7.22_680.58 19790 20180 20995 24874 22802 24512 27596 25755 21440 20923 22997 25438 37718 35963 31776 37860 42805 42278 49466 43049 46677 54183 49320 49616 7.79_682.59 53405 51272 54876 57878 54799 61139 67277 66684 58409 52783 56888 61453 75089 79453 69777 76027 88753 84631 96357 86306 86764 104938 96266 96941 8.45_686.61 36190 36243 40114 37535 5778 40077 45163 42148 40416 35063 38413 40439 42227 42570 36380 36718 44744 44579 47585 2858 42985 51180 47060 46796 5.14_688.49 21698 21732 24831 23129 25143 24556 28232 25285 24975 21113 24412 24644 15340 15166 12443 8713 10694 10416 10434 9495 8792 11185 9840 10480 7.22_690.6 12673 12417 15324 15412 15018 17279 19489 17678 14894 14235 15637 17904 26586 26007 20911 23843 32201 29212 42319 29519 33441 42828 37610 38236 8.64_698.62 6074 6578 6949 7003 6889 6962 7902 7538 7470 6094 6690 7145 6336 6619 5727 5729 7973 6917 8748 6286 7337 9152 8120 8546 7.23_707.59 4135 4715 4342 4926 4998 5608 4732 4665 5279 6030 6272 5632 7384 6881 7089 7699 7262 7831 8442 8807 7937 4.86_712.49 15259 15114 18909 16775 18842 17181 21001 19541 17813 13643 16907 15765 10737 12126 8688 8358 7115 14446 8748 8159 9259 7979 8271 4.79_736.49 15411 14899 18237 16267 17418 17169 20709 18219 19803 16850 19390 18295 18515 18581 15394 14236 17855 16306 20844 16538 17362 19834 16906 19066 5.19_741.52 6558 6689 7092 6522 6701 6951 7772 7081 7457 6567 7245 7489 5630 5434 4648 5512 5117 5972 4917 5229 5223 5090 6.48_744.55 69511 66155 79754 73621 72786 72088 80143 74137 73303 62700 67973 65734 60065 65205 55195 47127 57634 52365 61160 50957 49809 53335 48859 50696 4.3_745.53 5409 5810 6456 5533 6055 5599 5813 5643 5124 5083 5358 5449 9229 9331 8145 5253 7116 6353 8556 6877 6499 8209 7224 7166 5.09_749.57 3667 3702 4113 3928 4246 3943 4886 4056 4101 3457 3669 3892 4777 5390 3846 3695 5012 4270 5300 4498 4320 4657 4469 4702 7.78_760.61 4337 4707 5056 4776 5173 5722 5083 4552 4351 4764 5307 5996 6009 5498 5555 7257 6532 8001 6456 7129 8761 8055 7471 5.05_765.52 6689 6474 6907 7271 6664 7016 7747 7221 6772 7038 6967 5627 6309 5370 5477 4833 6426 5599 5026 5236 5480 5371 5.86_767.54 286401 279701 323274 297279 308662 310178 332466 305212 6317 247116 281778 289334 277508 280086 243939 214197 270305 249297 274354 239333 237550 259819 232985 249488 6.14_768.55 37134 37746 30200 33252 47972 41144 33481 37730 38121 44307 38060 39782 6.14_769.56 16182 15639 19535 16741 20056 17766 17288 16348 22315 19588 18013 21754 5.38_775.56 29604 28731 14185 32559 32523 33117 32876 31698 30769 27974 10846 30612 22792 22323 19595 13385 17090 16062 19914 14662 14409 19869 16917 17769 4.52_782.5 4469 5348 5114 4886 4797 4172 5067 5106 4712 5981 4988 5034 5201 4942 5.22_786.54 7454 8584 10588 10659 6824 9371 9255 9295 7828 8618 7263 17205 13175 12324 15206 19774 17560 16149 12889 11994 5903 15746 15707 5.13_788.52 43284 40171 46962 40189 39668 41171 52447 44119 45780 41310 42291 46086 56218 56748 49277 43111 55050 49387 69169 54874 55131 53524 46717 49060 5.65_788.56 10459 11200 13785 13040 11594 12506 10653 13071 10499 10023 11261 11198 17886 19318 15717 15441 23304 20064 18947 14880 17284 19353 17173 17148 5.68_790.54 176863 170334 192091 174394 182024 179652 198509 173022 179318 145967 162609 163979 167906 171789 146192 112410 146173 131743 182630 140055 143935 162092 140214 145623 5.31_790.55 9913 9954 9030 9724 10498 10001 8293 9078 7859 7740 5775 8165 7612 5.89_792.55 29491 30351 34198 31124 31038 31027 35016 31494 31254 26810 29355 29000 20618 17115 14293 18417 17579 17638 19087 17662 18031 5.13_794.53 3560 3790 3746 3659 4044 4128 4186 4091 3902 3670 3930 3427 4046 4136 3642 3593 3720 3534 3984 3940 4009 4083 4041 3628 5.61_794.55 5261 4870 5118 5300 5333 4997 5150 5094 5296 4947 5126 5163 5072 4732 4801 4964 4761 4795 5055 5487 4770 5014 5038 4967 6.33_794.57 18267 17782 21880 19198 19297 18793 22041 19126 18994 16460 17955 17829 8671 9143 7377 6759 9055 8007 10880 8538 8617 8362 7995 7811 4.3_795.52 6680 5445 5949 5759 5004 4876 5147 5373 9622 9030 7992 6320 8113 7121 11520 7911 8526 9312 8725 8955 4.51_797.53 8312 7835 6731 4575 6184 5555 7663 6331 6054 7772 6453 6813 4.91_799.55 4535 4627 21649 22200 17342 9828 18370 14652 26649 16534 17551 21974 16269 19198 4.71_800.54 30371 30625 35317 31540 32274 33760 35721 32754 33913 27998 29203 29731 33060 34040 29079 20313 27963 24930 37052 29651 29603 32455 28689 30013 4.94_801.56 6392 8786 5969 6681 8853 6320 7273 12386 13117 10968 6791 9892 9109 14570 9223 10138 11941 8558 10580 4.38_806.5 21775 21761 19068 19068 22438 22347 20554 16531 17427 22500 21265 22024 5.13_810.53 59229 64143 77712 75825 72870 62350 66122 65952 60856 41746 51448 48574 41720 41651 34814 28003 39308 36605 40073 28494 33699 39777 34761 37968 5.38_812.56 7061 8163 9363 9000 8470 7907 8391 8557 7445 7431 8468 8201 12753 11549 12468 11927 13418 13400 12633 11316 11958 12797 12345 12822 3.84_818.55 4618 4409 5409 4722 4568 4405 5516 4502 4515 3273 4241 4057 19700 15211 12355 17565 15267 17861 14999 14851 16407 14165 17782 5.77_820.56 4378 4255 4184 4406 4165 3881 4659 4883 4379 3987 3854 4104 5054 4990 4521 4222 4347 4538 4543 5598 4613 4397 4462 4541 5.1_829.57 7177 7474 8068 7127 7906 7540 8467 7772 8308 33457 7375 7869 6855 5999 5525 5417 5788 32613 6738 6066 5870 36422 5505 5860 5.87_834.53 7357 6779 7211 7254 6560 6937 7069 6927 7385 6673 7273 6957 7781 7194 6648 7344 5.12_837.55 6713 7478 9997 8292 7983 7562 8664 8058 7196 5834 6383 7175 5434 7086 6497 6450 4987 6157 7581 6265 7177 5.96_837.59 13835 12825 15257 12593 12997 13091 15329 14442 14171 11385 13036 13202 5.48_838.58 3867 4354 5290 4963 4459 4560 4188 4573 3898 3945 3950 3754 4343 4508 4324 3565 4818 4407 5541 4882 4937 4947 4240 4638 5.63_855.59 5139 5091 5373 53486 53978 5467 58459 54821 5444 4800 4871 51677 42680 41678 37098 31771 38067 35996 45295 37846 38369 40300 36835 37951 7.77_857.69 2237 2291 2333 2575 2760 2243 2735 2402 2067 2343 2306 2410 4339 3435 3309 2927 3402 3299 3173 2723 2905 2805 3173 2788 3.72_865.5 15119 14339 10369 10756 12892 11811 14807 11670 12354 13167 10618 11660 5.43_888.57 5041 5924 5881 5790 5122 4601 4852 4650 5233 5280 4367 4220 5328 4757 5604 5452 5370 5.04_911.57 28155 29943 35193 30168 30638 25668 28701 30075 29106 22560 27304 23818 14342 13995 12719 11722 14755 12880 13267 10991 13343 16232 14935 14929 5.42_913.58 8719 9144 11036 10125 9311 8896 9859 10132 8672 8047 8772 8101 4185 4855 4609 1.44_955.97 6763 11149 2092 2473 7752 58683 2158 3124 2060 3250 3423 2261 2087 2294 3279 9048 2113 13.41_955.97 133298 13931 2350 2494 2008 3517 5111 3195 2700 47518 4589 2426 168436 2191 4373 3419 8404 9910 2280 15352 48822 50145 9126 2.16_955.97 21448 2980 2035 2099 2983 5400 13989 2275 2583 5240 2004 2598 2010 2421 2709 12.48_966 18961 89561 25735 24378 20090 216018 669337 39422 17943 25589 108127 25469 21210 22541 20763 217629 31994 101526 49531 21867 76455 40027 66354 391124 13.19_966 884828 95155 16679 17100 14420 26209 42350 22398 12802 17511 183542 30963 14753 1100397 13123 42232 26487 51852 78850 14846 110329 35012 138756 88989 12.45_966 18961 89561 25735 24378 20090 216018 669337 39422 17943 25589 108127 25469 21210 22541 20763 217629 31994 101526 49531 21867 57331 40027 66354 391124 13.37_967 185312 18878 3732 3804 3353 5164 7698 4608 3126 4022 49960 6147 3336 241014 3103 6332 5333 10642 15449 3376 26283 66635 28232 13417 9.06_1421.95 6940 7678 9782 7287 7101 6641 7998 7596 7376 6052 7032 6448 5177 5005 4520 5389 5066 4274 5287 5037 9.47_1449.98 8030 8185 9909 8432 8265 7679 8784 8009 7401 6870 7285 7613 8332 8779 7730 8006 10100 8939 8584 7140 7865 9537 8282 8924 9.15_1469.94 6026 6474 7778 6891 6329 6362 7123 6564 6297 5747 6140 5849 7038 8232 6427 6538 7808 7690 6956 5775 6331 7309 7129 7563 5.21_1478.02 6677 7589 7355 7344 7112 9222 8301 8387 6785 7849 7935 4608 5.83_1484.07 6888 6986 8240 7475 7609 7234 8100 7682 7357 6040 6760 6311 5289 5.97_1486.08 6090 7839 6740 7139 6830 9543 7543 7318 5630 6629 6752 6171 7062 5351 4354 6286 5244 5856 6309 5500 5.17_1496.07 9153 9077 10410 9144 10125 11070 10826 8125 10090 10016 7957 5970 8431 7322 7444 7562 7428 5.78_1502.11 5418 6158 5459 5685 7180 5716 5672 4442 5254 5050 4105 3892 5.63_1509.11 3487 3370 3292 3363 3492 3296 3552 3337 3099 3194 3848 3275 3462 3464 3573 3626 3756 3805 3449 3743 3568 3306 3595 3737 5.91_1510.08 6301 5876 6969 6502 6244 8401 7356 6564 5527 6648 6863 6280 6201 5153 4643 5329 6618 5013 4518 5779 5.87_1534.08 31321 35740 32516 32905 33716 35703 33386 31574 25130 28597 31188 28702 28408 23978 20298 28951 28829 22676 22387 26569 22029 24528 5.04_1544.07 12121 12040 14017 12856 13060 11179 10012 8616 7198 9529 8450 8985 8384 8217 8652 5.65_1550.12 5690 6107 6054 6290 6533 6700 6136 5920 6206 5503 4909 6749 6084 5074 5.81_1552.13 7959 9066 8421 9433 8769 7570 8393 8513 9557 7863 8544 7916 9949 9372 8133 8625 5.13_1560.12 29931 31477 34286 30659 32709 32799 35689 33347 31743 25299 27724 29421 36067 34929 30587 26604 33774 30434 40491 32903 32243 33050 30245 31343 5.13_1561.12 28787 28433 33742 30009 31416 30293 34515 30862 30722 26222 28334 28474 34297 34189 29533 26111 31014 29841 37820 31832 31646 32334 27421 31515 5.04_1608.12 6879 7300 7765 6938 7207 7939 8283 8419 7327 6397 6870 7545 5340 4975 4387 3917 4784 4247 6192 5108 4932 5231 4425 4670 5.04_1609.12 7127 6862 7806 7737 7388 7590 8130 7305 7928 6622 6895 8076 5208 5412 4345 3526 4591 4653 5791 5213 4676 5206 4347 4816 5.02_1668.11 6351 5746 5421 5922 5936 5197 4896 4840 5244 5094 5763 5100 6157 6243 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Quantified m/z Retention Time KEGG ID PubChem ID 5.06_554.48 554.4787997 5.055230769 5.98_584.53 584.5256022 5.9764 5.73_572.48_5.74_582.51 572.4813325_582.5101624 5.728_5.735708333 5.15_580.49 580.4944229 5.1514375 6.44_610.54 610.5413259 6.441458333 7.17_628.54_7.14_638.57 628.5439948_638.5724386 7.170892857_7.143041667 7.5_652.59 652.5880826 7.496041667 7.82_656.58_7.79_666.6 656.5751365_666.6032907 7.821888889_7.786703704 7.24_664.59 664.5879122 7.236583333 8.14_670.59_8.13_680.62 670.5910758_680.6194225 8.143037037_8.130807692 8.45_694.64_8.45_684.61 694.6352449_684.6065753 8.450111111_8.453481481 7.77_692.62 692.6193757 7.770925926 9.15_1447.96 1447.963142 9.152916667 3.29_281.25 281.248898 3.291407407 2.9_279.23 279.2332039 2.895925926 2.8_303.23 303.2331895 2.799518519 7.76_856.69 856.6875884 7.762461538 1.58_540.33 540.3306469 1.584962963 1.25_564.33 564.3306745 1.2513125 1.62_452.28 452.2782281 1.6185 4.92_750.53 750.5312542 4.917296296 5.53_778.56 778.5602112 5.532925926 4.99_776.54 776.5444301 4.994740741 4.53_774.53 774.5285535 4.526111111 4.81_788.54 788.5434958 4.813423077 6.21_806.59 806.5936243 6.210148148 5.61_804.58 804.5758 5.608888889 5.13_802.56_5.13_870.55 802.5604926_870.547649 5.132851852_5.132555556 5.42_816.58 816.5753106 5.420740741 6.28_832.61 832.6072478 6.281 5.77_830.59_5.77_898.58 830.5914883_898.5785173 5.774407407_5.770296296 5.3_828.58 828.5750755 5.297481481 5.04_826.56 826.5602507 5.04137037 4.64_824.54 824.5444945 4.642814815 5.95_856.61 856.6066635 5.953740741 5.69_854.59 854.5916692 5.685925926 5.08_852.58 852.5755751 5.075666667 4.86_850.56 850.5601761 4.860518519 6.14_882.62 882.6225979 6.14075 5.69_880.61 880.6064262 5.691518519 5.5_878.59 878.5913448 5.498814815 5.78_716.52 716.523454 5.784625 5.31_714.51 714.5079091 5.309375 5.14_742.54 742.5381243 5.136222222 5.97_742.54 742.5391744 5.966703704 5.38_740.52 740.5225782 5.38372 5.19_738.51 738.5080687 5.190407407 5.87_766.54 766.5391111 5.865 5.07_762.51 762.513546 5.065241379 5.37_840.58 840.5751081 5.367518519 5.26_764.52 764.5231133 5.255125 5.1_747.52 747.5184555 5.1 4.8_773.54 773.5354239 4.801555556 4.37_771.52 771.5180715 4.366708333 4.01_769.5 769.502224 4.014958333 4.19_819.52 819.5178108 4.186333333 3.86_817.5 817.5024096 3.855416667 4.39_807.5 807.5019455 4.386166667 4.93_835.53 835.5333633 4.933541667 4.51_833.52 833.5182594 4.508111111 5.53_863.56 863.5647662 5.534307692 5.09_861.55 861.5495459 5.085333333 4.61_859.53 859.5332197 4.606708333 4.44_857.52 857.5180357 4.437703704 5.26_887.56 887.5647765 5.256148148 5.01_885.55 885.5499087 5.013111111 4.48_883.53 883.5332921 4.484416667 4.86_909.55 909.5492121 4.859666667 4.31_881.52 881.5180622 4.310909091 6.01_790.59 790.591236 6.01262963 7.13_818.63 818.6275686 7.133884615 6.14_700.53 700.5282157 6.139857143 6.27_726.54 726.5445679 6.268481481 5.49_722.51 722.5127202 5.49362963 5.52_748.53 748.5285023 5.522555556 5.31_746.51 746.5127603 5.31437037 6.65_778.58 778.5750829 6.648315789 6.19_776.56 776.5598539 6.187583333 5.98_774.54 774.5437055 5.977 5.59_872.56 872.5636233 5.593481481 5.13_792.53 792.5322754 5.131407407 4.23_719.53 719.533801 4.229259259 4.52_733.55 733.5495494 4.521703704 4.82_747.57 747.5653381 4.820740741 4.82_815.55 815.5534828 4.816333333 5.49_775.6 775.596431 5.493481481 6.19_803.63 803.627481 6.194481481 6.88_831.66 831.658983 6.875259259 6.28_829.64 829.643247 6.282259259 7.21_845.67 845.6739457 7.208666667 6.58_843.66 843.6578311 6.581 7.54_859.69 859.6904919 7.543740741 6.84_857.67 857.6748601 6.840148148 6.28_855.66 855.6588259 6.276407407 5.77_1616.18 1616.182587 5.772925926 6.54_817.64 817.6426879 6.542 8.12_697.61 697.6098306 8.122769231 8.45_711.63 711.6253651 8.446481481 2.36_568.36 568.3619172 2.357703704 4.94_325.18 325.1843653 4.936111111 5.61_1564.15 1564.151393 5.60652381 5.77_1617.19 1617.186173 5.770962963 7.77_709.61 709.6095959 7.76662963 5.98_810.53 810.5266796 5.976857143 12.14_119.04 119.0363281 12.14283333 13.76_119.04 119.036331 13.763 0.52_151.03 151.0265045 0.522428571 4.46_160.84 160.8422305 4.457962963 5.4_162.84 162.8389491 5.40462963 4.52_162.84 162.8393291 4.516962963 0.51_179.06 179.0559908 0.5128 9.14_197.81 197.8082028 9.142714286 11.36_230.05 230.0492312 11.36327778 10.65_230.05 230.0492725 10.64722222 4.97_231.93 231.9318372 4.965461538 4.93_239.1 239.0963306 4.932192308 0.73_307.1 307.0979983 0.73025 4.93_311.17 311.1690315 4.934592593 1.56_313.14 313.1432437 1.560851852 1.57_323.17 323.1716075 1.567037037 2.66_327.23 327.2333247 2.660208333 4.93_367.24 367.2441431 4.929296296 4.38_446.38 446.3764307 4.377148148 3.18_465.3 465.3044812 3.183962963 4.91_479.35 479.3518282 4.914851852 2.41_480.31 480.3095449 2.414041667 3.19_505.34 505.335213 3.192185185 4.93_505.35 505.3510568 4.927555556 5.39_558.47 558.4655119 5.393789474 5.96_581.53 581.5259375 5.957962963 6.48_600.51 600.5134529 6.478137931 6.68_602.53 602.5279018 6.68 3.73_605.41 605.4055313 3.73155 5.85_608.53 608.5256096 5.848521739 6.44_627.53 627.530769 6.438571429 7.49_642.56 642.5595627 7.490541667 7.27_654.56 654.5604588 7.267392857 7.12_655.56 655.5624374 7.124052632 7.25_656.56 656.5600082 7.24585 7.86_658.58 658.5824246 7.863461538 7.58_668.58 668.5751991 7.578541667 7.56_678.6 678.6037025 7.562375 7.22_680.58 680.5751204 7.223269231 7.79_682.59 682.5909966 7.785074074 8.45_686.61 686.6119121 8.454461538 5.14_688.49 688.4920858 5.143208333 7.22_690.6 690.6035652 7.216208333 8.64_698.62 698.622935 8.638125 7.23_707.59 707.5931934 7.227809524 4.86_712.49 712.4919553 4.85773913 4.79_736.49 736.4920896 4.787708333 5.19_741.52 741.5170635 5.191454545 6.48_744.55 744.5545247 6.479458333 4.3_745.53 745.5338051 4.304148148 5.09_749.57 749.571829 5.092296296 7.78_760.61 760.6090473 7.777347826 5.05_765.52 765.517506 5.045136364 5.86_767.54 767.5427128 5.856888889 6.14_768.55 768.5542018 6.138 6.14_769.56 769.5578562 6.1425 5.38_775.56 775.5601036 5.377925926 4.52_782.5 782.4977395 4.515142857 5.22_786.54 786.5443567 5.223307692 5.13_788.52 788.5246544 5.128625 5.65_788.56 788.5556556 5.653074074 5.68_790.54 790.5398572 5.682458333 5.31_790.55 790.552286 5.309076923 5.89_792.55 792.5547587 5.891571429 5.13_794.53 794.5319557 5.134518519 5.61_794.55 794.5499076 5.612555556 6.33_794.57 794.5700048 6.328083333 4.3_795.52 795.5179245 4.2996 4.51_797.53 797.5332921 4.51175 4.91_799.55 799.5486908 4.911214286 4.71_800.54 800.5448193 4.705222222 4.94_801.56 801.5625626 4.935684211 4.38_806.5 806.4975662 4.379583333 5.13_810.53 810.5336496 5.125296296 5.38_812.56 812.5560404 5.375555556 3.84_818.55 818.5466006 3.836076923 5.77_820.56 820.5624162 5.767666667 5.1_829.57 829.5712355 5.096 5.87_834.53 834.5269413 5.874875 5.12_837.55 837.5476452 5.124095238 5.96_837.59 837.588061 5.963416667 5.48_838.58 838.5808226 5.479333333 5.63_855.59 855.5945161 5.629703704 7.77_857.69 857.6900526 7.768807692 3.72_865.5 865.5020752 3.721833333 5.43_888.57 888.5683989 5.426823529 5.04_911.57 911.5650508 5.040208333 5.42_913.58 913.58054 5.420466667 1.44_955.97 955.9716613 1.44226087 13.41_955.97 955.971681 13.40596429 2.16_955.97 955.971723 2.162947368 12.48_966 966.000733 12.47783333 13.19_966 966.000733 13.1944 12.45_966 966.0007331 12.45046667 13.37_967 967.0036862 13.36633333 9.06_1421.95 1421.947397 9.06235 9.47_1449.98 1449.978343 9.471083333 9.15_1469.94 1469.944743 9.153208333 5.21_1478.02 1478.020981 5.2095 5.83_1484.07 1484.068373 5.827923077 5.97_1486.08 1486.083774 5.96935 5.17_1496.07 1496.068201 5.173764706 5.78_1502.11 1502.114334 5.780833333 5.63_1509.11 1509.109474 5.634962963 5.91_1510.08 1510.082666 5.91265 5.87_1534.08 1534.083593 5.866272727 5.04_1544.07 1544.067952 5.0392 5.65_1550.12 1550.11554 5.648428571 5.81_1552.13 1552.130276 5.81325 5.13_1560.12 1560.120316 5.133518519 5.13_1561.12 1561.123694 5.132777778 5.04_1608.12 1608.120164 5.040703704 5.04_1609.12 1609.123132 5.042592593 5.02_1668.11 1668.112544 5.016142857 METABOLITES_END #END