#METABOLOMICS WORKBENCH sdhungana_20140606_9746391_mwtab.txt DATATRACK_ID:106 STUDY_ID:ST000070 ANALYSIS_ID:AN000109 PROJECT_ID:PR000066 VERSION 1 CREATED_ON 2016-09-17 #PROJECT PR:PROJECT_TITLE Metabolomic profiling of influenza: a 2009 pandemic H1N1 influenza in lean and PR:PROJECT_TITLE mice PR:PROJECT_TYPE Effects and role of obesity on the severity of influenza PR:PROJECT_SUMMARY During the 2009 H1N1 influenza pandemic outbreak, obese individuals were PR:PROJECT_SUMMARY to be at greater risk for morbidity and mortality from pandemic infection. PR:PROJECT_SUMMARY the mechanisms contributing to greater influenza severity in infected obese PR:PROJECT_SUMMARY remain unclear. Given that one in ten individuals is obese, and worldwide PR:PROJECT_SUMMARY outbreaks are a consistent public health burden, garnering a better PR:PROJECT_SUMMARY of the pathways and mechanisms contributing to greater influenza severity in PR:PROJECT_SUMMARY obese is essential for limiting influenza infection mortality in this at-risk PR:PROJECT_SUMMARY Closely paralleling pH1N1 infection outcome in humans, obese mice exhibit PR:PROJECT_SUMMARY morbidity and mortality following pH1N1 infection. In mice, obesity impairs the PR:PROJECT_SUMMARY of natural killer cells, dendritic cells, macrophage, B cells and memory T PR:PROJECT_SUMMARY Further, several analyses of lung antiviral responses revealed that obese mice PR:PROJECT_SUMMARY greater lung damage, lung immune cell infiltration and impaired lung healing PR:PROJECT_SUMMARY infection. Nevertheless, it remains unclear how altered immune cell function PR:PROJECT_SUMMARY to greater lung damage and increased infection severity in obese mice. PR:PROJECT_SUMMARY will be used to dissect the metabolic consequences of obesity on the immune PR:PROJECT_SUMMARY to pH1N1 infection. We will compare metabolic profiles of lung-specific and PR:PROJECT_SUMMARY samples from uninfected and infected lean and obese mice during early and late PR:PROJECT_SUMMARY of influenza immunity. PR:INSTITUTE University of North Carolina at Chapel Hill PR:DEPARTMENT Department of Nutrition PR:LAST_NAME Beck PR:FIRST_NAME Melinda PR:ADDRESS 2303 MHRB, CB #7461, UNC, Chapel Hill NC 27599 PR:EMAIL melinda_beck@unc.edu PR:PHONE 919-966-6809 #STUDY ST:STUDY_TITLE Metabolomic profiling of influenza: a 2009 pandemic H1N1 influenza in lean and ST:STUDY_TITLE mice (via tissue) ST:STUDY_TYPE Metabolomics analysis on the effec of genetically-derived obesity on the immune ST:STUDY_TYPE to pH1N1 infection ST:STUDY_SUMMARY - ST:INSTITUTE RTI International ST:DEPARTMENT Systems and Translational Sciences (STS) ST:LABORATORY RTI Regional Comprehensive Metabolomics Resource Core (RTI RCMRC) ST:LAST_NAME Sumner ST:FIRST_NAME Susan ST:ADDRESS 3040 East Cornwallis Road, Research Triangle Park, NC 27709, USA ST:EMAIL ssumner@rti.org ST:PHONE 919-541-7479 ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 22 #SUBJECT SU:SUBJECT_TYPE Animal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN C57BL/6J SU:AGE_OR_AGE_RANGE approx. 15-16 weeks SU:GENDER male and female SU:ANIMAL_ANIMAL_SUPPLIER The Jackson Laboratory SU:ANIMAL_FEED high fat, low fat or normal chow SU:SPECIES_GROUP Mammal #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - SD_02242014_RP_LPALL0001 Phenotype:-- | Infection Status:-- | Sex:-- SUBJECT_SAMPLE_FACTORS - SD_02242014_RP_LPALL0002 Phenotype:-- | Infection Status:-- | Sex:-- SUBJECT_SAMPLE_FACTORS - SD_02242014_RP_LPALL0003 Phenotype:-- | Infection Status:-- | Sex:-- SUBJECT_SAMPLE_FACTORS - SD_02242014_RP_LLI8_67 Phenotype:lean | Infection Status:D8 infected | Sex:f SUBJECT_SAMPLE_FACTORS - SD_02242014_RP_LLI8_68 Phenotype:lean | Infection Status:D8 infected | Sex:f SUBJECT_SAMPLE_FACTORS - SD_02242014_RP_LLI8_92 Phenotype:lean | Infection Status:D8 infected | Sex:f SUBJECT_SAMPLE_FACTORS - SD_02242014_RP_LLI8_65 Phenotype:lean | Infection Status:D8 infected | Sex:m SUBJECT_SAMPLE_FACTORS - SD_02242014_RP_LLI8_86 Phenotype:lean | Infection Status:D8 infected | Sex:m SUBJECT_SAMPLE_FACTORS - SD_02242014_RP_LLI8_94 Phenotype:lean | Infection Status:D8 infected | Sex:m SUBJECT_SAMPLE_FACTORS - SD_02242014_RP_LLPD8001 Phenotype:lean | Infection Status:infected | Sex:-- SUBJECT_SAMPLE_FACTORS - SD_02242014_RP_LLPD8002 Phenotype:lean | Infection Status:infected | Sex:-- SUBJECT_SAMPLE_FACTORS - SD_02242014_RP_LLPD8003 Phenotype:lean | Infection Status:infected | Sex:-- SUBJECT_SAMPLE_FACTORS - SD_02242014_RP_LLPCTRL001 Phenotype:lean | Infection Status:uninfected | Sex:-- SUBJECT_SAMPLE_FACTORS - SD_02242014_RP_LLPCTRL002 Phenotype:lean | Infection Status:uninfected | Sex:-- SUBJECT_SAMPLE_FACTORS - SD_02242014_RP_LLPCTRL003 Phenotype:lean | Infection Status:uninfected | Sex:-- SUBJECT_SAMPLE_FACTORS - SD_02242014_RP_LLC_40 Phenotype:lean | Infection Status:uninfected | Sex:f SUBJECT_SAMPLE_FACTORS - SD_02242014_RP_LLC_56 Phenotype:lean | Infection Status:uninfected | Sex:f SUBJECT_SAMPLE_FACTORS - SD_02242014_RP_LLC_57 Phenotype:lean | Infection Status:uninfected | Sex:f SUBJECT_SAMPLE_FACTORS - SD_02242014_RP_LLC_36 Phenotype:lean | Infection Status:uninfected | Sex:m SUBJECT_SAMPLE_FACTORS - SD_02242014_RP_LLC_47 Phenotype:lean | Infection Status:uninfected | Sex:m SUBJECT_SAMPLE_FACTORS - SD_02242014_RP_OLC_51 Phenotype:lean | Infection Status:uninfected | Sex:m SUBJECT_SAMPLE_FACTORS - SD_02242014_RP_OLI8_74 Phenotype:obese | Infection Status:D8 infected | Sex:f SUBJECT_SAMPLE_FACTORS - SD_02242014_RP_OLI8_75 Phenotype:obese | Infection Status:D8 infected | Sex:f SUBJECT_SAMPLE_FACTORS - SD_02242014_RP_OLI8_91 Phenotype:obese | Infection Status:D8 infected | Sex:f SUBJECT_SAMPLE_FACTORS - SD_02242014_RP_OLI8_109 Phenotype:obese | Infection Status:D8 infected | Sex:m SUBJECT_SAMPLE_FACTORS - SD_02242014_RP_OLI8_88 Phenotype:obese | Infection Status:D8 infected | Sex:m SUBJECT_SAMPLE_FACTORS - SD_02242014_RP_OLPD8001 Phenotype:obese | Infection Status:infected | Sex:-- SUBJECT_SAMPLE_FACTORS - SD_02242014_RP_OLPD8002 Phenotype:obese | Infection Status:infected | Sex:-- SUBJECT_SAMPLE_FACTORS - SD_02242014_RP_OLPD8003 Phenotype:obese | Infection Status:infected | Sex:-- SUBJECT_SAMPLE_FACTORS - SD_02242014_RP_OLPCTRL001 Phenotype:obese | Infection Status:uninfected | Sex:-- SUBJECT_SAMPLE_FACTORS - SD_02242014_RP_OLPCTRL002 Phenotype:obese | Infection Status:uninfected | Sex:-- SUBJECT_SAMPLE_FACTORS - SD_02242014_RP_OLPCTRL003 Phenotype:obese | Infection Status:uninfected | Sex:-- SUBJECT_SAMPLE_FACTORS - SD_02242014_RP_OLC_41 Phenotype:obese | Infection Status:uninfected | Sex:f SUBJECT_SAMPLE_FACTORS - SD_02242014_RP_OLC_44 Phenotype:obese | Infection Status:uninfected | Sex:f SUBJECT_SAMPLE_FACTORS - SD_02242014_RP_OLC_63 Phenotype:obese | Infection Status:uninfected | Sex:f SUBJECT_SAMPLE_FACTORS - SD_02242014_RP_OLC_35 Phenotype:obese | Infection Status:uninfected | Sex:m SUBJECT_SAMPLE_FACTORS - SD_02242014_RP_OLC_53 Phenotype:obese | Infection Status:uninfected | Sex:m #COLLECTION CO:COLLECTION_SUMMARY - CO:SAMPLE_TYPE Tissue CO:STORAGE_CONDITIONS -80 #TREATMENT TR:TREATMENT_SUMMARY - #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Samples were homogenized on a baed beater at1750rpm in 10uL of 50:50 SP:SAMPLEPREP_SUMMARY per 1 mg of tissue using washed ceramic beads. Extraction was performed using SP:SAMPLEPREP_SUMMARY Samples were dried down and reconstituted in 100uL of 95:5 water:methanol. SP:SAMPLEPREP_PROTOCOL_FILENAME RTI_BECK_Lung-Genetic_RP_Metabolomics_Procedure.docx SP:PROCESSING_METHOD Homogenization SP:EXTRACTION_METHOD Acetonitrile SP:EXTRACT_STORAGE -80 C SP:SAMPLE_RESUSPENSION 95:5 Water:Methanol SP:SAMPLE_SPIKING L-Tryptophan-d5 SP:ORGAN Lung #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Waters Acquity HSS T3 (100 x 2.1mm, 1.8um) CH:COLUMN_PRESSURE 6000-10000 CH:COLUMN_TEMPERATURE 50 C CH:FLOW_GRADIENT Time(min) Flow Rate %A %B Curve 1. Initial 0.400 100.0 0.0 2. CH:FLOW_GRADIENT 0.400 100.0 0.0 6 3. 16.00 0.400 0.0 100.0 6 4. 20.00 0.400 0.0 100.0 CH:FLOW_GRADIENT 5. 22.00 0.400 100.0 0.0 6 CH:FLOW_RATE 0.4 mL/min CH:INJECTION_TEMPERATURE 8 C CH:INTERNAL_STANDARD L-Tryptophan-d5 CH:SOLVENT_A Water w/ 0.1% formic acid CH:SOLVENT_B Methanol w/ 0.1% formic acid CH:ANALYTICAL_TIME 22 min CH:WEAK_WASH_SOLVENT_NAME 5%MeOH CH:WEAK_WASH_VOLUME 1000 uL CH:STRONG_WASH_SOLVENT_NAME 80%MeOH CH:STRONG_WASH_VOLUME 1000 uL CH:TARGET_SAMPLE_TEMPERATURE 8 C CH:SAMPLE_LOOP_SIZE 10 uL CH:SAMPLE_SYRINGE_SIZE 100 uL CH:RANDOMIZATION_ORDER Yes #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME RTI AN:ACQUISITION_DATE 41656 AN:SOFTWARE_VERSION MassLynx 4.1 AN:OPERATOR_NAME Suraj Dhungana, Darya Cheng AN:DETECTOR_TYPE TOF (+ive mode) #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Waters Synapt G2 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:CAPILLARY_TEMPERATURE 110 C MS:CAPILLARY_VOLTAGE 3.2 kV MS:COLLISION_ENERGY 4 MS:FRAGMENTATION_METHOD CID MS:HELIUM_FLOW 180 MS:IONIZATION ES+ MS:MASS_ACCURACY 10 ppm MS:SOURCE_TEMPERATURE 110 C MS:DATAFORMAT Continuum MS:DESOLVATION_GAS_FLOW 400 L/Hr MS:DESOLVATION_TEMPERATURE 400 C MS:RESOLUTION_SETTING 18000 MS:SCAN_RANGE_MOVERZ 50-1000 m/s MS:SCANNING_CYCLE 1 s MS:TUBE_LENS_VOLTAGE 75 #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Normalized abundance MS_METABOLITE_DATA_START Samples SD_02242014_RP_LLC_36 SD_02242014_RP_LLC_40 SD_02242014_RP_LLC_47 SD_02242014_RP_LLC_56 SD_02242014_RP_LLC_57 SD_02242014_RP_LLI8_65 SD_02242014_RP_LLI8_67 SD_02242014_RP_LLI8_68 SD_02242014_RP_LLI8_86 SD_02242014_RP_LLI8_92 SD_02242014_RP_LLI8_94 SD_02242014_RP_OLC_35 SD_02242014_RP_OLC_41 SD_02242014_RP_OLC_44 SD_02242014_RP_OLC_53 SD_02242014_RP_OLC_63 SD_02242014_RP_OLI8_74 SD_02242014_RP_OLI8_75 SD_02242014_RP_OLI8_88 SD_02242014_RP_OLI8_91 SD_02242014_RP_OLI8_109 SD_02242014_RP_LPALL0001 SD_02242014_RP_LPALL0002 SD_02242014_RP_LPALL0003 SD_02242014_RP_LLPCTRL001 SD_02242014_RP_LLPCTRL002 SD_02242014_RP_LLPCTRL003 SD_02242014_RP_LLPD8001 SD_02242014_RP_LLPD8002 SD_02242014_RP_LLPD8003 SD_02242014_RP_OLPCTRL001 SD_02242014_RP_OLPCTRL002 SD_02242014_RP_OLPCTRL003 SD_02242014_RP_OLPD8001 SD_02242014_RP_OLPD8002 SD_02242014_RP_OLPD8003 Factors Phenotype:lean | Infection Status:uninfected | Sex:m Phenotype:lean | Infection Status:uninfected | Sex:f Phenotype:lean | Infection Status:uninfected | Sex:m Phenotype:lean | Infection Status:uninfected | Sex:f Phenotype:lean | Infection Status:uninfected | Sex:f Phenotype:lean | Infection Status:D8 infected | Sex:m Phenotype:lean | Infection Status:D8 infected | Sex:f Phenotype:lean | Infection Status:D8 infected | Sex:f Phenotype:lean | Infection Status:D8 infected | Sex:m Phenotype:lean | Infection Status:D8 infected | Sex:f Phenotype:lean | Infection Status:D8 infected | Sex:m Phenotype:obese | Infection Status:uninfected | Sex:m Phenotype:obese | Infection Status:uninfected | Sex:f Phenotype:obese | Infection Status:uninfected | Sex:f Phenotype:obese | Infection Status:uninfected | Sex:m Phenotype:obese | Infection Status:uninfected | Sex:f Phenotype:obese | Infection Status:D8 infected | Sex:f Phenotype:obese | Infection Status:D8 infected | Sex:f Phenotype:obese | Infection Status:D8 infected | Sex:m Phenotype:obese | Infection Status:D8 infected | Sex:f Phenotype:obese | Infection Status:D8 infected | Sex:m Phenotype:-- | Infection Status:-- | Sex:-- Phenotype:-- | Infection Status:-- | Sex:-- Phenotype:-- | Infection Status:-- | Sex:-- Phenotype:lean | Infection Status:uninfected | Sex:-- Phenotype:lean | Infection Status:uninfected | Sex:-- Phenotype:lean | Infection Status:uninfected | Sex:-- Phenotype:lean | Infection Status:infected | Sex:-- Phenotype:lean | Infection Status:infected | Sex:-- Phenotype:lean | Infection Status:infected | Sex:-- Phenotype:obese | Infection Status:uninfected | Sex:-- Phenotype:obese | Infection Status:uninfected | Sex:-- Phenotype:obese | Infection Status:uninfected | Sex:-- Phenotype:obese | Infection Status:infected | Sex:-- Phenotype:obese | Infection Status:infected | Sex:-- Phenotype:obese | Infection Status:infected | Sex:-- 3.36_167.9743n 0 0 1.656808922 0 2.026355122 137.4160968 154.5119039 137.767682 167.9580121 136.0739437 165.4499766 0 0 0 0 0 177.9375204 160.0673755 192.1104274 224.9949594 254.8548285 80.54880016 98.88119372 112.847202 2.195557403 0 0 126.3872756 157.9334559 183.6462025 5.075908584 4.543888014 0 181.4315798 212.9554296 241.459274 12.66_225.1507m/z 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23.98334227 18.29254063 20.941824 25.56729699 21.67008389 22.83624065 45.3036572 34.30938447 36.74499924 40.63638675 23.07306014 36.50861967 17.70650997 12.81191938 12.31206453 3.34_293.9509m/z 0 0 0 0 0 6.653402717 6.783845223 12.68215347 9.020722565 7.798302605 7.268047561 0 0 0 0 0 10.7106173 10.12833824 12.13149909 11.15916417 18.45255714 2.971433863 0 0 0 0 0 5.955123642 12.57113019 5.861360775 0 0 0 12.06128768 15.27439138 19.46881691 3.36_69.0349m/z 0 0 0 0 0 6.597542963 6.972879055 6.231064316 5.052216654 5.028237524 9.883370542 0 0 0 0 0 7.574466447 7.921612785 9.490498337 12.33835211 13.34919415 2.965241397 1.129482269 1.985388269 0 0 0 5.49327564 7.251353459 7.943049861 0 0 0 10.56500639 10.83366771 9.84201289 9.68_221.1168m/z 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.43760663 18.78132631 22.20596168 13.16194086 10.47418436 26.17233917 26.46642267 22.58520877 28.04580133 15.88223311 12.70775411 28.16745634 17.3892501 20.9843119 26.05821228 3.36_228.9446n 0 0 0 0 0 14.09494825 10.69117085 8.246506336 5.995475659 14.65192492 13.24600484 0 0 0 0 0 17.1151509 14.12167016 13.46811084 20.79855032 25.65542385 5.138216267 7.032948932 4.379247378 0 0 0 15.77650635 8.113378874 5.042884523 0 0 0 13.23504422 19.97744411 30.8288293 3.36_85.0302m/z 0 0 0 0 0 10.64837818 11.13815664 9.97573581 10.37815738 7.655402817 14.31700545 0 0.710259475 0 0 0 14.25813739 8.986714017 11.8045654 20.02067696 20.19283286 5.369184131 4.237956805 2.835994532 0 0 0 12.3206572 9.601785266 9.611241359 0 0 0 15.46016864 15.46934681 14.84708965 3.36_116.0479n 0 0 0 0 0 27.62905753 27.4288118 26.69175841 29.08261739 21.7048396 42.42748375 0 0 0 0 0 26.61696252 28.41765903 38.58554197 48.21382324 46.74255533 13.86703197 14.57949515 19.23097694 0 0.785915673 0 26.84957706 25.85830266 32.81306215 0 0 0 37.46506641 41.25626482 39.31564989 3.36_214.9886m/z 0 0 0 0 0.200746705 41.59849046 42.88617797 46.13736523 54.5943654 43.49525607 45.74423513 0 0 0 0 0 57.2330722 51.83034232 61.23245432 76.87812222 75.76566758 26.24504634 24.36692889 24.79195596 0 0 0 40.20348228 45.40232652 62.42302625 0 0 0 55.03859683 62.2113313 76.90959847 12.66_313.1341m/z 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17.93226683 8.193209399 13.10576412 15.51214313 12.94855621 19.98304519 24.37830291 29.99314987 20.88274726 26.51421136 13.22270547 24.37584261 12.72552027 6.42024633 4.291322574 3.14_111.0916n 0 1.243767303 1.442345983 0 0 47.71927679 53.91940787 58.64855539 63.99877521 66.81640354 52.67599186 1.584442511 0 1.483422161 0 0 40.10489672 47.1709666 39.30230985 83.10913591 26.50116077 26.27497272 26.5658312 34.12163165 0 0 1.361797246 62.14914133 61.29496776 63.15541284 1.348863869 0 0 40.85157507 48.1875682 51.47524365 4.23_217.1063m/z 36.24492904 30.39321616 16.68069627 37.30890001 32.5258922 27.7513116 32.3714639 31.18523121 33.41024968 37.69085646 36.21063053 28.31485669 27.83496969 25.80847977 40.03204327 32.00284448 32.11747458 31.25993815 36.37132409 41.1440528 47.37960461 193.7261759 211.1065533 228.3178931 172.7418304 194.9741968 362.2097326 191.2795442 195.8711685 231.0960635 214.0860986 233.3887217 391.6911234 296.0777014 319.3402114 421.4588308 3.12_552.2733m/z 0 0 0 0 0 27.72919582 17.52500477 32.71668664 22.00741158 16.01188235 34.01258559 0 0 0 0 0 17.74607611 24.70764492 10.95711439 40.78800129 3.290848993 12.56024392 8.627469778 10.93135655 0 0 0 32.59820734 26.62030679 29.36671233 0 0 0 23.60815101 23.88213283 28.28799466 1.27_455.1924m/z 0 0 0 0 0 21.54816456 40.25459581 22.41960785 18.26864268 6.245875309 38.5620537 0 0 0 0 0 47.66054894 34.04956986 9.328530405 13.69084681 19.91841166 0 0 0 0 0 0 15.8262505 23.53343144 16.93044659 0 0 0 20.76637871 19.00105915 16.14410341 1.47_697.1050m/z 256.7039042 206.4013401 40.57927817 285.8060862 121.6129339 0 0 0 0 0 0 206.4756672 370.5390524 101.5512595 172.7406152 104.9970628 0 0 0 0 0 66.14321506 40.64046211 34.17069484 113.8337801 111.6612271 389.3865196 0 0 0 102.8560001 53.20303121 276.7884551 0 0 0 12.66_265.1432m/z 0 3.222460264 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.012742123 0 0 90.85937549 91.63448749 94.69163656 91.53211007 77.62331387 88.79402117 129.7162609 118.9277802 125.2645552 131.0849635 124.9255755 136.0759383 58.3103201 68.51587885 74.96160724 3.14_120.0464m/z 0 0.097431791 0 0 0.06598406 16.42752114 18.50119772 17.69332775 25.34976071 19.18083774 18.14424963 0.127988708 5.58E-06 0 0.054173096 0.10021519 12.38835953 15.19463215 14.60890232 29.94666065 4.543143681 6.591902473 6.533677988 5.883282762 1.456786502 1.205360475 0 22.96223605 23.28156192 22.80516612 0 3.58E-05 0 17.78792504 15.97689467 19.70331889 12.66_267.1589m/z 0 0 0 0 3.8805104 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52.97439202 45.24134061 55.66653101 40.76178266 34.831254 55.44850214 48.11906745 38.09178767 42.7951472 52.54873659 51.39521202 68.40840166 49.91848618 63.6664456 50.25896583 3.14_162.0806n 0 0.109413274 1.392399153 1.959308923 1.495450275 79.66760499 83.83445892 107.5367965 100.6098965 99.64183688 79.34053174 0 0 0 0 0 64.77258672 61.14210267 57.95559671 143.1296571 40.09868504 40.73039672 33.42966987 30.0441795 0 0.002560394 4.345480148 99.89329842 89.70734045 113.4948478 0 0 0 68.77136408 72.60299034 92.27412342 3.14_191.0586n 29.25049013 28.00313948 24.4634267 25.34990067 21.23950216 464.2861822 453.5660443 572.5405932 614.7017983 626.7608596 485.9143188 20.59932291 15.57782116 37.79585479 31.38827587 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3.726673005 0.877571861 4.993774905 0 0 2.280896129 0 3.780945761 0 7.365162824 0 13.86_387.0826m/z 10.3016956 7.472071639 13.18182279 18.74219711 12.74834823 8.537368258 13.7982125 15.87540566 16.21405758 15.92311426 9.759348346 11.7764321 8.958372908 11.44410849 10.39858261 6.970285294 8.542492398 18.58431731 12.51738952 10.26759074 14.16698314 8.340776067 9.693178606 16.43249321 22.11884013 14.69422487 5.278097117 5.485110673 12.67891833 30.04945471 16.61721867 25.78877592 3.430172053 12.81297288 14.76724688 10.39994873 10.86_133.0364m/z 2.316647741 3.733287851 0 0 2.653780493 0 1.045216404 1.723317838 1.550676468 3.340078992 1.658957799 0 1.158190039 11.40681145 2.296883821 1.532131327 7.761008932 0 0 3.67167837 0 1.513584391 4.223490863 0 5.819749121 3.568067944 0 0 6.791258065 0 3.986896902 4.284684704 0 1.366404781 0 2.199012858 16.05_90.9562m/z 39.52926455 17.60838137 14.1899887 22.83642595 22.81790834 22.51556825 20.27138057 34.8625535 23.03220454 21.15020137 22.94552359 22.39365941 23.04026001 20.47090763 28.31823779 21.01510393 32.64323075 34.87418801 21.28231491 19.14994918 24.76552421 14.46914815 31.54116131 23.37661111 30.83577029 21.63869587 15.03888584 14.21001243 26.87744365 33.82805722 24.51423326 37.83076132 15.24638152 25.590919 24.74916432 15.85054688 16.12_494.3008n 33.7174835 152.5932832 107.7731918 46.24896488 118.7794093 82.11267478 103.7786209 90.98439569 65.93186899 88.73485358 121.7467561 90.69461453 75.51651025 67.12296768 85.43745204 116.3837943 103.8527475 83.58989599 84.95743806 72.40315065 89.09917673 119.7185076 66.79761668 55.53819192 104.795274 95.32107679 74.89813521 133.1225785 110.1427754 55.52488856 110.53497 98.39303755 73.38135579 105.1200686 118.1619328 60.80192141 15.80_594.8327m/z 4.491053011 4.937719626 7.496698119 0 12.84060101 4.844825617 3.84929646 0 5.488247734 12.8399672 2.807823783 0 4.565799625 6.127567291 14.47696832 9.727454693 11.71632953 7.179909017 8.046341632 8.411513452 0 6.290863337 0 6.029197826 2.616442586 7.936731373 0 5.511249334 8.517220946 2.053259582 14.21968782 0 4.126474118 17.7670863 0 4.044537841 13.24_437.1950m/z 6.706571082 14.98710314 17.34692565 7.85177554 16.52781272 23.34932917 26.8071274 5.58834882 26.51380722 8.541219898 3.375408531 16.92371362 4.883826215 15.88190903 18.5358771 18.44136779 4.42702487 6.893439984 32.868508 26.76735093 18.00274725 12.48575261 8.869262695 13.26886733 7.757747141 8.791004809 10.59668956 20.2103355 9.867517684 9.041176759 22.27692 4.453602114 12.16741158 16.45846168 8.337258942 17.17770424 16.12_467.3639n 1.286326788 23.21691708 7.307882994 5.593263659 16.65958889 14.35380254 12.29967667 3.783261794 0.176675369 13.61877765 12.84110039 1.840424951 4.22628627 7.298556896 5.077230422 16.99487262 7.614467561 9.785752004 7.130287234 14.89841404 0.626608609 20.91639151 5.779535187 0.320275427 7.144001628 3.148392072 10.6747334 13.08166241 7.407350937 4.090135357 12.78870108 5.397517873 10.23590262 9.146709852 6.683661135 7.311643105 14.91_399.2733m/z 42.49154659 81.99598927 95.9885153 49.3227431 58.00796657 54.37582745 88.79096849 55.80383324 59.13193733 67.86433345 52.71992054 70.08824427 44.68403037 65.37455533 54.36738079 51.04796048 48.59475941 57.69128308 81.34434639 58.29854902 67.96086632 79.82730087 56.71508124 60.97497007 51.39064808 72.53970184 60.64228039 80.98215614 65.40484192 48.3356135 61.27287614 62.73233943 61.51492705 53.66869385 52.86100658 77.85290182 10.00_102.0082m/z 8.128097763 8.455227362 5.20037478 11.4992017 8.939128818 10.53392716 3.890625529 8.299032664 9.789330411 3.219696145 7.212441288 10.84493223 3.678286227 8.713434968 10.24568618 4.22152222 7.829786805 13.36527595 6.26381692 10.95625848 1.227793305 5.347645063 5.550610248 7.986026265 10.65142467 6.716312311 3.931024904 4.924311274 8.63635937 16.76562081 10.65113631 14.3671967 1.958092933 12.53549145 10.91120088 1.605138143 15.30_569.3488n 235.1285276 458.0748696 229.379285 313.8581194 251.5594404 275.1358347 222.711166 243.6595006 302.2177878 199.8839715 391.4090117 170.5769729 519.103984 283.7809275 178.2262968 274.5273041 253.9700904 243.5620184 251.6730396 398.843843 251.3280168 295.4650659 275.9867778 311.6756824 234.769443 252.7246264 430.3293285 264.8813265 257.6458939 277.3563409 217.2427573 221.6990347 372.9358807 270.6048582 270.6476022 362.7842554 11.43_227.0202m/z 0 6.72515595 6.615029319 15.3341561 5.731576232 7.186084026 3.129022179 2.165085893 11.53597192 0 7.544637752 5.091470142 2.836612336 0 10.14695702 9.1699608 13.58757117 8.356869403 0 0 6.952350968 0 16.56545258 14.30680441 2.119043909 8.342241363 6.590977169 0 6.302227005 18.002433 12.62442405 13.32557213 1.924638397 3.100582297 2.35601099 5.899970822 15.13_298.8716m/z 9.586836184 3.517498279 3.251004011 4.940274777 9.503009602 10.32089418 3.818029232 15.86466958 2.505040757 7.961993033 4.867360717 15.37294367 5.25997582 6.41303714 2.680774313 3.938781175 10.8737259 13.88289202 0 14.13923399 5.816160766 5.822052357 7.333656253 3.883692908 11.86532933 3.312168919 4.567491154 7.590053805 7.769758465 10.81565341 13.24872849 18.73350916 0 14.88118486 10.46489912 3.659870887 12.76_311.2462n 68.20381476 64.58854629 48.25444242 46.67479564 61.16186163 48.3729077 64.76305822 72.43913204 51.82887839 58.06180575 49.38335953 68.02087509 53.30062973 58.73246103 49.71373488 64.21008786 64.57361982 72.86358482 54.23972731 34.44752533 59.51575229 58.59768133 61.64573403 68.34864248 65.30467177 131.8103671 29.17789067 44.10332843 59.50604585 69.47792321 69.87706117 64.54068909 53.49772374 57.63270958 68.04332855 56.65762895 15.49_636.3006n 432.5278234 287.5916192 128.5849173 488.5368437 86.70880084 125.4615575 275.506102 133.6440683 711.177082 332.3439937 269.8307348 407.3486289 586.877057 311.2805826 91.3230583 432.9531728 425.7391306 95.91545164 102.7234458 826.3522068 487.846599 206.8292897 361.9015196 253.209794 225.7227962 136.9405135 446.3934405 414.4754022 228.8882001 252.8937275 304.1175326 312.3082966 359.5967618 317.9707766 190.5278503 264.4735865 16.89_600.4989m/z 82.68413914 124.3894114 65.03864768 56.74273389 152.8141512 149.3734629 115.3809834 114.2674709 57.24275291 82.56360253 87.48485409 102.6563554 92.57103996 95.61711125 142.5672589 113.7037365 122.9704772 201.0042305 124.3589941 45.5041779 50.68755364 108.6311701 172.6216888 38.10193496 97.47481098 102.3089295 76.4266731 109.1630995 62.01841968 110.1338541 103.4670258 114.0855719 86.83302047 110.832764 115.7018666 83.97780608 15.25_282.2806m/z 12.82026131 7.204895823 5.118996423 10.15410241 13.35198802 14.46119659 11.74319177 11.77663903 6.334673016 14.29001195 5.896825285 5.599946335 10.65884628 16.75262133 6.151325419 8.912440373 26.85220676 13.60329476 5.057236645 5.359487908 13.00536078 6.906267158 19.06682342 5.959334561 10.57669482 18.6330645 5.194444215 8.255057279 5.960453279 14.8962212 13.90285359 9.504352751 10.32059977 11.05873585 8.030339694 12.91851775 16.65_702.5064n 85.22204532 159.6508607 90.93855766 40.90379328 122.7197999 106.2912709 116.7605386 97.88445461 90.64066396 101.1858017 86.47956363 115.5777197 58.88416236 110.5555281 100.6502422 105.3997044 104.2402676 106.9501646 102.9449272 86.22522851 83.59390403 125.5585581 74.69835613 90.83636468 130.6394275 118.819736 71.91077782 97.88748148 92.81741671 85.23993921 107.2521182 106.1001932 87.25871492 86.72314792 100.1319598 119.6341048 15.37_410.2534m/z 204.0397677 203.115485 340.3576993 129.7731668 96.32221108 212.476979 195.6143064 119.5212797 225.5503687 155.849485 219.694238 227.608589 98.82089951 139.90484 205.1113261 198.6394752 205.285687 180.6709993 219.7128815 129.9417059 135.4002219 182.9662937 201.3508834 159.8829085 187.5651698 158.8776731 176.3163016 187.8110405 177.1080396 174.3013451 153.3341558 178.0163348 152.9250302 175.1385444 162.5938625 175.0809229 16.09_546.3481m/z 93.99387786 234.8773592 168.8989889 116.1643011 220.7543906 173.6530101 106.6542067 140.4001883 175.1392707 171.9826147 171.4127558 132.8519515 174.0654856 136.8883961 203.0745905 179.8987093 159.8306688 165.9837435 116.4148612 226.6169662 141.44925 179.2935109 155.9465382 166.825351 124.4903465 143.4266823 220.5908959 177.5086298 147.9209091 130.4661815 139.1031174 145.4204466 193.592778 156.1477116 144.589661 137.6791107 2.45_669.0850m/z 0 0 0 7.969413041 0 2.985903466 2.799212659 0 0 0 0 0 0 0 0 2.381926033 2.992795261 3.157370389 0 0 0 0 0 4.146924081 0 4.201405578 0 1.464307099 0 0 2.723020469 0 0 0 0 3.954266351 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START Compound Quant m/z Retention time (min) Other ID Ret. Index 3.36_167.9743n 168.982142 3.36 12.66_225.1507m/z 225.1506684 12.66 3.34_293.9509m/z 293.9509266 3.34 3.36_69.0349m/z 69.03493502 3.36 9.68_221.1168m/z 221.1167544 9.68 3.36_228.9446n 212.9489697 3.36 3.36_85.0302m/z 85.03021719 3.36 3.36_116.0479n 99.04522366 3.36 3.36_214.9886m/z 214.9885593 3.36 12.66_313.1341m/z 313.1340805 12.66 3.14_111.0916n 94.06663355 3.14 4.23_217.1063m/z 217.1063216 4.23 3.12_552.2733m/z 552.273294 3.12 1.27_455.1924m/z 455.1923621 1.27 1.47_697.1050m/z 697.1050494 1.47 12.66_265.1432m/z 265.143188 12.66 3.14_120.0464m/z 120.0463577 3.14 12.66_267.1589m/z 267.1589429 12.66 3.14_162.0806n 146.0618521 3.14 3.14_191.0586n 192.0670159 3.14 12.37_240.1733n 241.1811415 12.37 9.54_172.1114n 195.1007449 9.54 12.76_277.1809m/z 277.1808747 12.76 3.24_436.1266m/z 436.1265689 3.24 3.14_118.0673m/z 118.0672681 3.14 1.53_272.9719m/z 272.9718903 1.53 9.83_277.1424m/z 277.1423807 9.83 2.96_251.1032n 252.111046 2.96 8.45_273.1696m/z 273.1695703 8.45 1.30_193.5129m/z 193.5129225 1.30 0.86_252.0563m/z 252.0563271 0.86 7.52_211.0295m/z 211.0294836 7.52 9.80_331.2097m/z 331.2097008 9.80 15.71_447.8168n 430.8141103 15.71 3.74_265.0809m/z 265.0808637 3.74 1.45_233.0684m/z 233.0683643 1.45 12.37_244.1691n 267.1588334 12.37 1.47_348.0488n 349.0566295 1.47 15.71_507.4070m/z 507.4070453 15.71 12.76_209.1900m/z 209.1900115 12.76 1.25_226.0841m/z 226.0841189 1.25 3.36_94.0176n 127.0404582 3.36 12.04_263.0606m/z 263.0606037 12.04 0.82_334.1257m/z 334.125679 0.82 12.44_293.2105m/z 293.2105297 12.44 15.56_260.6582m/z 260.6581515 15.56 3.51_191.0587n 192.06711 3.51 16.52_475.3318m/z 475.3318009 16.52 11.73_251.1280m/z 251.1280496 11.73 15.56_465.3258n 504.3428676 15.56 5.29_447.9893m/z 447.9893326 5.29 1.49_343.1625m/z 343.1625471 1.49 1.03_347.0264m/z 347.0263746 1.03 4.37_383.1094n 384.1172182 4.37 3.22_436.6277m/z 436.6277007 3.22 0.94_481.9608m/z 481.9607927 0.94 3.36_428.0494n 411.0466562 3.36 7.52_195.0653m/z 195.0653121 7.52 2.62_460.1184m/z 460.1184048 2.62 0.94_427.0305n 428.0383707 0.94 3.51_219.0537n 237.0886457 3.51 1.37_252.9901m/z 252.990133 1.37 14.79_279.6474m/z 279.6474293 14.79 1.28_347.0639n 348.0717521 1.28 12.04_249.0836m/z 249.083599 12.04 4.37_252.0747m/z 252.074684 4.37 1.28_136.0635m/z 136.063495 1.28 6.05_663.6858m/z 663.6857982 6.05 3.19_275.0738m/z 275.0738235 3.19 14.80_477.2872n 478.2949983 14.80 10.66_163.0387m/z 163.0387375 10.66 14.71_417.3341m/z 417.3340888 14.71 16.28_388.2333n 371.2306028 16.28 2.89_363.0919m/z 363.0918843 2.89 13.81_447.3129m/z 447.3129403 13.81 15.71_438.8044m/z 438.8043666 15.71 5.31_525.6038m/z 525.6037991 5.31 2.89_371.6048m/z 371.6048222 2.89 2.38_322.1078m/z 322.1078153 2.38 3.74_127.0507m/z 127.0506876 3.74 10.37_252.1595m/z 252.1595166 10.37 5.40_149.0245m/z 149.0245031 5.40 2.89_339.0806n 372.1072502 2.89 16.29_395.1984m/z 395.1983945 16.29 16.28_355.2612m/z 355.2611898 16.28 1.37_168.0287n 169.0365505 1.37 2.89_316.0751n 334.0884877 2.89 1.39_284.9586n 268.9611913 1.39 1.37_376.0223n 399.0120466 1.37 2.89_307.5762n 308.5840461 2.89 3.36_315.0280n 299.0092682 3.36 14.79_280.1493m/z 280.1492582 14.79 1.40_152.0583m/z 152.0582657 1.40 2.62_459.6183m/z 459.6182834 2.62 15.20_729.0711n 712.0684064 15.20 1.49_387.0040m/z 387.0040027 1.49 16.28_397.1929m/z 397.1929235 16.28 6.00_592.3117m/z 592.3117106 6.00 4.81_246.1716m/z 246.1715932 4.81 3.14_290.0877m/z 290.0877028 3.14 11.98_356.2825m/z 356.282479 11.98 15.71_603.9387m/z 603.9386846 15.71 3.29_173.0801m/z 173.0801194 3.29 16.05_288.6706m/z 288.6705787 16.05 5.17_328.7022m/z 328.7022377 5.17 1.11_570.9750m/z 570.9750312 1.11 2.89_351.5920n 390.5789801 2.89 5.98_592.6427m/z 592.6427267 5.98 2.96_262.1674m/z 262.1673701 2.96 2.38_193.0667m/z 193.0667409 2.38 14.97_477.2937n 478.3015213 14.97 1.13_113.0365m/z 113.0365378 1.13 1.49_402.9789m/z 402.9788646 1.49 2.89_741.1973n 742.2050892 2.89 14.82_337.2700m/z 337.2700126 14.82 11.65_253.1429m/z 253.1428642 11.65 1.92_261.1839m/z 261.1838748 1.92 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