#METABOLOMICS WORKBENCH chichen@umn.edu_20160629_144517 DATATRACK_ID:656 STUDY_ID:ST000437 ANALYSIS_ID:AN000687 PROJECT_ID:PR000337 VERSION 1 CREATED_ON August 2, 2016, 12:40 pm #PROJECT PR:PROJECT_TITLE Ring trial in CHEAR untargeted resource PR:PROJECT_SUMMARY To conduct metabolomic studies comparing 20 males and 20 females as well as 10 PR:PROJECT_SUMMARY pool controls and 5 spike-in samples using the extraction methods, MS or NMR PR:PROJECT_SUMMARY platforms these laboratories deem best suited to fulfill the comparative aims of PR:PROJECT_SUMMARY the trial with respect to qualitative metabolome analysis, quantitative PR:PROJECT_SUMMARY differences between study groups, and finding, identifying and estimating PR:PROJECT_SUMMARY quantitative differences in the spiked-in samples. PR:INSTITUTE University of Minesota PR:DEPARTMENT Department of Food Science and Nutrition PR:LABORATORY Nutritional Metabolomics PR:LAST_NAME Chen PR:FIRST_NAME Chi PR:ADDRESS 1334 Eckles Ave W, St Paul, MN 55108 PR:EMAIL chichen@umn.edu PR:PHONE 612-624-7704 PR:FUNDING_SOURCE NIEHS #STUDY ST:STUDY_TITLE Metabolomic analysis of human plasma samples spiked with unknown chemicals ST:STUDY_TYPE Untargeted metabolomics for sample classification ST:STUDY_SUMMARY To conduct metabolomic studies comparing 20 males and 20 females as well as 10 ST:STUDY_SUMMARY pool controls and 5 spike-in samples using MS platform to perform both ST:STUDY_SUMMARY qualitative and quantitative metabolome analysis to classify the sample groups ST:STUDY_SUMMARY (male, female, pooled) and to identify the spiked-in compounds. ST:INSTITUTE University of Minesota ST:DEPARTMENT Department of Food Science and Nutrition ST:LABORATORY Nutritional Metabolomics ST:LAST_NAME Chen ST:FIRST_NAME Chi ST:ADDRESS 1334 Eckles Ave W, St Paul, MN 55108 ST:EMAIL chichen@umn.edu ST:PHONE 612-624-7704 ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 55 ST:NUM_MALES 20 ST:NUM_FEMALES 20 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENDER male and female #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - S039 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - std3 Sample type:Spiked SUBJECT_SAMPLE_FACTORS - S048 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - S036 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - S034 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - S049 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - S050 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - S029 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - S010 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - S045 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - S024 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - S042 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - S046 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - S007 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - S040 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - S022 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - Std1 Sample type:Spiked SUBJECT_SAMPLE_FACTORS - S017 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - S019 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - S018 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - S006 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - S026 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - S025 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - S032 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - S033 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - std4 Sample type:Spiked SUBJECT_SAMPLE_FACTORS - S012 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - S037 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - S030 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - S011 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - S021 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - S001 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - S009 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - S016 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - S013 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - S002 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - S008 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - std5 Sample type:Spiked SUBJECT_SAMPLE_FACTORS - S031 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - S020 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - S027 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - S028 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - S005 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - S043 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - S047 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - S003 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - S004 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - S044 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - Std2 Sample type:Spiked SUBJECT_SAMPLE_FACTORS - S023 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - S038 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - S035 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - S014 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - S041 Sample type:Unknown SUBJECT_SAMPLE_FACTORS - S015 Sample type:Unknown #COLLECTION CO:COLLECTION_SUMMARY Human Plasma collected and processed by BioreclamationIVT (Catalog No. HMPLLIHP) CO:COLLECTION_SUMMARY supplemented with blinded spiked-in standards as determined by PENN STATE in CO:COLLECTION_SUMMARY consultation with National Institute of Standards and Technology and the CO:COLLECTION_SUMMARY advisory board for the NIH Regional Comprehensive Metabolomics Resource Cores. CO:SAMPLE_TYPE Plasma #TREATMENT TR:TREATMENT_SUMMARY 10 pooled plasma samples prepared by combining equal amounts of aliquots of each TR:TREATMENT_SUMMARY male and each female sample. 5 plasma samples supplemented with blinded TR:TREATMENT_SUMMARY spiked-in standards. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Human plasma samples were thawed on ice. Aliquots of 50 uL plasma samples were SP:SAMPLEPREP_SUMMARY mixed with 500uL of 66% acetonitrile in water. The mixture was vortexed at SP:SAMPLEPREP_SUMMARY 3000rpm for 30s, and centrifuged at 21,000 × g at 4 oC for 10 min. An aliquot SP:SAMPLEPREP_SUMMARY of 200 uL supernatant was transferred to HPLC vials and analyzed by LC/MS. SP:PROCESSING_METHOD Extraction, vortex, centrifugation SP:PROCESSING_STORAGE_CONDITIONS On ice SP:EXTRACTION_METHOD 66% acetontrile in water SP:EXTRACT_STORAGE - 20 C #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Untargeted method for spiked compounds CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Acquity BEH Amide column CH:FLOW_GRADIENT 0-0.5min-99.5%B, 0.5-2min-gradient to 80%B, 2-8min-gradient to 50%B, CH:FLOW_GRADIENT 8-9min-50%B, 9-9.1min-99.5%B, 9-10min-99.5%B CH:FLOW_RATE 0.5mL/min CH:COLUMN_TEMPERATURE 40 C CH:SOLVENT_A Water with 0.1% formic acid CH:SOLVENT_B Acetonitrile with 0.1% formic acid CH:COLUMN_PRESSURE 15000psi (Max) CH:SAMPLE_INJECTION 5 uL CH:ANALYTICAL_TIME 10min CH:WEAK_WASH_SOLVENT_NAME 50% methanol in water CH:WEAK_WASH_VOLUME 500 uL CH:STRONG_WASH_SOLVENT_NAME 50% isopropanol, 25% acetonitrile and 25% water CH:STRONG_WASH_VOLUME 500 uL CH:SAMPLE_LOOP_SIZE 20 uL #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Waters Xevo-G2-S MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MASS_ACCURACY <5 ppm #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples S039 std3 S048 S036 S034 S049 S050 S029 S010 S045 S024 S042 S046 S007 S040 S022 Std1 S017 S019 S018 S006 S026 S025 S032 S033 std4 S012 S037 S030 S011 S021 S001 S009 S016 S013 S002 S008 std5 S031 S020 S027 S028 S005 S043 S047 S003 S004 S044 Std2 S023 S038 S035 S014 S041 S015 Factors Sample type:Unknown Sample type:Spiked Sample type:Unknown Sample type:Unknown Sample type:Unknown Sample type:Unknown Sample type:Unknown Sample type:Unknown Sample type:Unknown Sample type:Unknown Sample type:Unknown Sample type:Unknown Sample type:Unknown Sample type:Unknown Sample type:Unknown Sample type:Unknown Sample type:Spiked Sample type:Unknown Sample type:Unknown Sample type:Unknown Sample type:Unknown Sample type:Unknown Sample type:Unknown Sample type:Unknown Sample type:Unknown Sample type:Spiked Sample type:Unknown Sample type:Unknown Sample type:Unknown Sample type:Unknown Sample type:Unknown Sample type:Unknown Sample type:Unknown Sample type:Unknown Sample type:Unknown Sample type:Unknown Sample type:Unknown Sample type:Spiked Sample type:Unknown Sample type:Unknown Sample type:Unknown Sample type:Unknown Sample type:Unknown Sample type:Unknown Sample type:Unknown Sample type:Unknown Sample type:Unknown Sample type:Unknown Sample type:Spiked Sample type:Unknown Sample type:Unknown Sample type:Unknown Sample type:Unknown Sample type:Unknown Sample type:Unknown Indole 2.16084 2.28224 3.31784 2.04247 1.59916 1.97971 1.72593 2.21164 1.79353 3.27358 1.80946 17.1357 2.45117 1.65402 6.50865 3.27321 18.0124 1.53964 2.29085 2.28355 3.53741 2.7316 1.5296 2.61534 2.12648 3.06097 1.80709 2.06009 2.9893 4.95765 2.26677 1.97259 3.45754 3.98725 2.64512 2.08842 3.12428 13.1828 2.22515 3.43606 2.61692 4.11916 6.70876 4.02145 3.23954 3.87438 1.92676 3.4713 2.66481 4.52968 3.42249 4.92436 3.76743 3.53734 3.65831 Tranylcypromine 0.586114 0.512537 0.51232 0.632415 39.4809 0.320496 0.795098 0.640857 12.4086 0.500046 0.481451 17.2127 0.777111 0.905462 0.827779 0.921466 0.655863 0.909237 0.609436 C5H4N4O 7.72811 0.051397 0.308602 38.9558 0.0480319 60.8806 1.05092 L-Valine 19.2397 18.7832 15.7428 8.61708 11.9431 11.0201 11.831 8.76868 10.9555 20.2998 9.20417 14.0512 13.2579 16.1279 15.8242 25.4805 11.2736 20.1209 19.141 17.1986 16.6599 11.0387 13.1492 10.0013 17.7262 31.7984 10.5655 12.2433 24.4267 21.5849 16.9805 13.5699 26.0756 25.5757 29.5483 16.4633 14.2529 38.0652 18.0053 19.2456 14.1595 18.9935 23.6606 9.45464 17.9705 18.0541 16.9735 17.1944 15.7676 14.3869 14.1334 20.7412 16.5926 14.4295 15.9433 C10H10N2 0.936511 0.766278 0.611276 0.931237 0.740986 0.773935 0.589505 0.969177 1.18223 0.501359 0.554052 1.13533 0.722126 1.09711 1.13283 30.0211 0.829645 0.694276 0.71488 0.915784 0.473934 0.739951 1.38682 0.924988 8.84849 0.98232 1.00816 1.06444 1.16565 1.27225 0.803515 1.2151 1.41091 1.31375 1.19416 13.0356 0.851383 1.28767 1.14068 0.92402 1.4193 1.63759 0.831319 0.9365 1.18602 1.13851 1.34087 0.880965 1.05882 Quinolin-2,8-diol 62.3009 0.379073 21.2854 82.095 0.397279 0.326404 140.453 0.408507 59.6113 Debrisoquine 0.77331 3.15777 0.856613 0.952679 0.993456 0.944413 1.64E-06 1.64E-06 1.26707 1.19683 1.64E-06 1.27228 1.64E-06 1.14203 1.64E-06 0.947275 1576.73 1.28542 1.64E-06 1.64E-06 1.05586 1.24207 0.907155 1.25171 0.95463 474.644 1.59148 1.4347 1.07508 1.45237 1.38816 1.44536 1.26549 2.38398 1.83067 1.11844 1.61097 689.941 1.20995 1.63228 1.74937 1.21042 1.90424 1.52599 2.13362 1.28033 1.14598 1.41814 1.92231 1.64E-06 1.03447 1.48228 1.34645 1.64E-06 1.57055 Hippuric acid 0.86162 0.881648 1.34301 0.379653 0.479846 0.620056 0.678091 0.676145 0.554173 1.34073 0.551059 8.3511 0.818143 0.570581 2.65946 1.5545 12.1331 0.295645 0.964676 0.923393 1.80022 0.963054 1.0491 1.17053 1.0031 2.39426 0.611686 0.842082 1.59904 2.63534 0.873845 1.51118 1.77163 1.45614 0.709276 1.12435 6.96734 0.767378 1.76983 1.20255 2.1191 3.34962 1.99172 1.68631 1.88926 1.12063 2.11554 0.776966 2.47177 2.16863 2.53223 1.87127 1.48586 1.92349 C11H8N2O 25.4886 97.727 163.674 Kynurenic acid 0.65913 229.749 0.68983 0.851222 0.334401 0.410354 0.700321 0.535303 2.73E-06 2.73E-06 2.73E-06 0.832896 0.645869 2.73E-06 0.425634 0.855286 0.511794 2.73E-06 2.73E-06 1.02 1.35043 2.73E-06 0.484746 0.529101 0.611962 875.785 0.591309 0.642723 0.6431 1.08884 1.12152 2.73E-06 0.912095 1.55755 0.698854 0.803057 1.11527 1437.73 2.73E-06 1.19234 0.761148 0.815912 1.20631 0.623878 0.838872 0.680927 0.680665 0.668194 0.902217 0.582567 0.754907 2.73E-06 0.592682 2.73E-06 0.629405 Caffeine 31.6701 25.9239 32.1045 5.64036 1.09212 54.6575 49.7492 2.41004 0.943717 34.9602 0.546252 20.4331 27.1374 21.3096 105.666 19.7946 17.2688 11.4962 1.37091 163.816 54.5632 32.3018 5.36824 1.81543 5.62033 54.0734 15.1691 64.3555 2.59064 85.7993 13.9148 1.28642 65.6267 25.9613 94.8164 1.33383 1.86714 103.052 11.5537 33.5143 39.7526 2.17587 26.7181 29.0085 34.1329 3.35962 36.8735 16.9674 5.51712 32.2071 1.31177 31.3164 33.6169 31.5978 C11H10N2O2 4.32266 0.515583 0.418166 16.5221 0.182595 0.521355 25.5332 Xanthurenic acid 560.328 0.539176 0.32502 0.474684 0.583685 0.303585 0.329814 179.966 0.0846415 0.272249 11.8459 0.0104865 0.159021 0.347017 7.16329 0.670652 0.50675 0.597465 0.356798 0.234683 195.235 0.168163 0.186971 0.567402 Cimetidine 0.05037 29.5442 11.5656 0.926455 0.0711456 0.418304 53.2331 0.0222761 Saphenic acid methyl ester 0.33902 151.845 0.794966 0.229526 0.34326 0.295376 0.205081 0.653239 0.274453 0.527821 0.476595 0.540591 0.557827 0.558254 0.378993 0.344592 12.0509 0.422541 0.335944 262.537 0.8835 0.503647 0.3661 0.557613 0.428769 0.545776 0.634301 0.78863 0.961096 0.445189 0.652943 335.892 1.01236 0.681978 1.15051 0.581521 0.979563 1.16046 0.596559 1.02725 0.876207 0.558269 0.616686 0.8793 1.06619 1.03505 Amlexanox 6.69169 0.564125 0.367831 0.527766 0.312892 0.253977 0.359854 0.364596 0.133468 0.112149 21.9917 0.629368 0.131564 0.263963 0.16542 0.309013 28.2729 0.816385 0.130391 0.557147 0.0253525 0.214577 0.415895 0.379347 C13H28N4O4 3.1303 3.41743 3.90043 3.27093 4.72068 3.01627 15.114 2.91375 4.34096 4.49628 3.59644 33.5357 4.65083 4.75831 4.83156 3.95722 6.94744 3.59148 6.17873 3.76257 3.76589 4.82185 6.37898 3.86296 3.97367 2.46249 8.58245 4.35085 4.40011 3.79116 6.79 6.81837 6.03686 6.41043 14.669 3.98654 4.52529 32.4638 4.48511 4.76957 6.32139 4.74994 3.54889 3.1153 5.36365 6.16399 5.71006 5.12202 8.66597 4.8384 4.37837 3.34316 6.0441 5.12161 4.81842 C17H16N2O5 0.0208388 27.5084 25.3688 C10H15N6O6P 7.16379 21.0839 0.392857 0.365417 0.471129 0.352459 0.325749 21.498 0.307468 0.598373 0.325485 0.188764 0.384355 12.5374 0.244364 0.293026 0.54125 0.43027 546.687 4.03385 0.576976 0.400512 0.441076 0.64966 0.453049 5.88806 0.511837 21.6858 25.4387 0.383308 0.368383 21.7853 24.595 0.291783 25.7779 11.5345 22.3713 22.3626 23.6219 C24H34O2 45.5351 0.0188199 0.00685195 0.0193116 0.530765 0.200165 0.366363 0.419274 0.553464 0.369642 1.6439 0.500078 0.590943 0.332932 0.424305 0.530915 124.579 0.41751 0.600311 1.04803 0.431716 0.630032 2.93186 0.577575 0.648717 0.702358 0.484566 0.555232 0.564412 0.41068 0.452597 0.611598 0.930714 0.3829 0.846397 51.3204 0.58012 0.707847 C24H36O2 73.2224 38.1466 2.43715 56.7462 0.742489 3.95721 1.27227 3.07043 2.8009 19.0132 1.57111 2.03653 1.97613 2.52894 3.1107 3.44687 2.07559 2.52111 2.97775 1.45279 2.68735 145.589 10.9788 2.37993 3.11905 2.53767 3.10565 Levofloxacin 32.7086 0.00896002 1.79418 17.9102 129.937 Trazodone 1.18E-06 68.2834 1.18E-06 1.18E-06 1.18E-06 1.18E-06 1.18E-06 1.18E-06 1.18E-06 1.18E-06 1.18E-06 1.18E-06 1.18E-06 1.18E-06 1.18E-06 1.18E-06 1.18E-06 1.18E-06 1.18E-06 1.18E-06 1.18E-06 1.18E-06 1.18E-06 1.18E-06 1.18E-06 396.759 1.18E-06 1.18E-06 1.18E-06 1.18E-06 1.18E-06 1.18E-06 1.18E-06 1.18E-06 1.18E-06 1.18E-06 1.18E-06 800.74 1.18E-06 1.18E-06 1.18E-06 1.18E-06 1.18E-06 1.18E-06 1.18E-06 1.18E-06 1.18E-06 1.18E-06 1.18E-06 1.18E-06 1.18E-06 1.18E-06 1.18E-06 1.18E-06 1.18E-06 C24H36O3 26.627 0.416349 0.485164 0.538089 0.34167 1.14462 0.397915 0.634542 0.626038 68.4842 0.167437 0.633287 2.33818 0.453096 0.391146 0.440033 0.509345 0.487945 0.570849 0.606007 0.584619 31.3869 0.506713 0.357603 0.715079 C20H37NO4S 3.30722 4.34723 4.26579 2.75941 6.49685 2.7012 16.3254 2.74806 4.59625 5.23574 4.98351 54.2772 4.07325 4.75566 4.17095 4.29625 8.65019 3.76137 7.24395 3.56636 3.29624 4.53122 8.5431 3.81868 3.62208 3.28843 11.7722 3.43656 4.71353 3.96635 7.15222 5.35088 5.19451 6.26802 19.7889 4.66934 3.47796 41.1416 4.00986 5.53986 5.85698 5.60807 3.31232 3.62395 5.40712 7.53559 4.34677 5.68303 11.941 4.51566 4.58668 3.10306 6.7794 5.34846 5.35821 Sulfinpyrazone 277.326 0.115261 0.0859868 171.684 32.8217 3.34607 271.929 0.336759 Netilmicin 2.03922 1.97632 2.16552 1.60153 2.65623 1.48884 7.35157 2.2279 2.01839 2.48927 2.94012 24.1037 2.55903 2.96672 2.8659 2.48509 4.74481 1.86583 3.97946 2.51595 2.03252 2.50721 4.78079 2.49817 1.72325 1.72513 6.50618 2.07926 3.64446 2.47069 6.35298 2.96446 3.94229 4.47554 11.9466 3.60543 2.49742 22.6305 2.4443 3.84352 2.93261 2.44002 2.08618 2.14442 3.40815 4.33415 2.58178 3.54964 6.86883 1.76775 2.71209 1.79311 3.80095 3.69757 2.48454 Convallasaponin A 0.922967 6.6163 0.293276 1.41682 2.52866 8.2167 25.0914 2.33326 1.55774 0.670867 0.70707 1.80091 4.16559 28.3311 6.13933 0.897497 22.4599 0.6434 10.6769 4.51369 3.40206 6.48357 5.35952 3.85067 5.06745 17.5119 0.724034 2.03641 4.16942 3.29105 7.77692 12.4691 5.48721 1.16953 4.26443 1.03271 1.33304 26.5529 3.10985 0.720514 34.7741 1.00522 6.912 1.20493 0.671158 0.964076 2.78733 1.00173 27.0806 0.583635 6.01356 1.35771 0.912064 0.907004 0.923047 C31H57O8P 0.736597 0.617979 0.777174 0.641901 0.19627 21.4884 1.08594 0.561699 29.1704 0.933066 0.475671 0.79292 PC(15:0/15:0) 4.60278 66.9404 7.42148 13.2603 5.44656 6.22248 8.12176 6.28298 7.70035 8.2169 2.87331 8.96355 7.31832 11.5369 5.41258 3.76526 21.7799 4.70334 12.0827 7.78108 1.94249 9.78723 5.04294 7.21789 5.1922 5.63341 10.1673 9.14749 5.07265 2.84563 13.0869 7.71307 6.90497 9.84562 9.18829 20.2468 8.64087 3.31117 6.91489 4.86179 2.82306 7.43524 3.75565 5.54625 8.12051 7.64575 8.08318 8.40252 16.7781 7.05219 6.21736 2.95142 6.99104 6.66892 6.38777 C43H65NO7 3.25472 6.97032 27.7816 5.12651 31.9454 3.90074 17.6611 3.90994 11.4891 52.7853 30.7446 PC(20:3/20:3) 31.2568 63.7072 17.5279 14.0662 60.8035 27.8895 45.9167 C48H84NO8P 23.2172 50.224 4.38791 0.462081 7.30619 10.256 2.2548 0.605327 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID Indole 0.72 118.0656 798 Tranylcypromine 2.63 134.0968 19493 C07155 C5H4N4O 2.64 137.0463 L-Valine 3.03 140.0686 6287 C16436 C10H10N2 2.63 159.0923 Quinolin-2,8-diol 2.32 162.0556 97250 C06342 Debrisoquine 2.62 176.1187 2966 C13650 Hippuric acid 0.72 180.0661 464 C01586 C11H8N2O 2.3 185.0715 Kynurenic acid 2.31 190.0505 3845 C01717 Caffeine 0.71 195.0882 2519 C07481 C11H10N2O2 2.3 203.082 Xanthurenic acid 2.39 206.0453 5699 C02470 Cimetidine 2.72 253.1233 2756 C06952 Saphenic acid methyl ester 0.71 283.1083 443634 C12118 Amlexanox 2.31 299.1028 2161 C13H28N4O4 0.74 327.2006 C17H16N2O5 0.53 329.1137 C10H15N6O6P 0.7 347.0881 C24H34O2 1.8 355.2628 C24H36O2 0.74 357.2788 Levofloxacin 2.64 362.1506 C07660 Trazodone 2.59 372.1587 5533 C07156 C24H36O3 1.8 373.2731 C20H37NO4S 0.74 388.2533 Sulfinpyrazone 0.65 405.1269 5342 C07317 Netilmicin 0.74 476.3057 6857423 C07657 Convallasaponin A 0.59 581.3655 11108 C08916 C31H57O8P 0.67 611.3684 PC(15:0/15:0) 2.24 706.5376 C00157 C43H65NO7 0.64 708.4891 PC(20:3/20:3) 1.93 834.6001 C48H84NO8P 0.77 834.6074 METABOLITES_END #END