#METABOLOMICS WORKBENCH sdhungana_20140606_9746391_mwtab.txt DATATRACK_ID:106 STUDY_ID:ST000070 ANALYSIS_ID:AN000110 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 NEGATIVE MS:CAPILLARY_TEMPERATURE 110 C MS:CAPILLARY_VOLTAGE 2.8 kV MS:COLLISION_ENERGY 4 MS:FRAGMENTATION_METHOD CID MS:HELIUM_FLOW 180 MS:IONIZATION ES- 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/z MS:SCANNING_CYCLE 1 s MS:TUBE_LENS_VOLTAGE 74 #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Normalized abundance MS_METABOLITE_DATA_START Samples SD_02242014_RP_OLPCTRL001 SD_02242014_RP_OLPCTRL002 SD_02242014_RP_OLPCTRL003 SD_02242014_RP_OLPD8001 SD_02242014_RP_OLPD8002 SD_02242014_RP_OLPD8003 SD_02242014_RP_LLPD8001 SD_02242014_RP_LLPD8002 SD_02242014_RP_LLPD8003 SD_02242014_RP_LLPCTRL001 SD_02242014_RP_LLPCTRL002 SD_02242014_RP_LLPCTRL003 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_LPALL0001 SD_02242014_RP_LPALL0002 SD_02242014_RP_LPALL0003 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 Factors 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:-- Phenotype:lean | Infection Status:infected | Sex:-- Phenotype:lean | Infection Status:infected | Sex:-- Phenotype:lean | Infection Status:infected | Sex:-- Phenotype:lean | Infection Status:uninfected | Sex:-- Phenotype:lean | Infection Status:uninfected | Sex:-- Phenotype:lean | Infection Status:uninfected | Sex:-- 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:-- | Infection Status:-- | Sex:-- Phenotype:-- | Infection Status:-- | Sex:-- Phenotype:-- | Infection Status:-- | Sex:-- 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 3.36_129.0213m/z 0 0 0 78.08058903 76.28474015 77.37249303 58.34056172 52.46503815 57.76636782 0 0 0 0 0 0 0 0 54.25835808 47.11401777 59.30526169 55.46235469 44.73054267 78.27564274 0 0 0 0 0 35.19612362 29.21737011 28.37821261 84.79115645 58.25601706 79.8081527 72.55864501 91.74544617 3.36_85.0311m/z 0 0 0 42.50966736 39.0424708 44.52057331 26.23395684 29.84800826 32.59251873 0 0 0 0 0 0 0 0 26.22842021 30.68833248 32.21273499 31.76519749 27.4202668 43.17806602 0 0 0 0 0 20.12325241 16.53006907 15.33187429 43.36388524 35.42409593 40.2361273 38.4411824 52.53401987 12.68_241.1464m/z 314.3387412 258.2702235 398.2478864 207.7288154 207.261901 241.5433395 362.0753493 268.4315568 320.1848058 195.6075376 198.93757 341.5552216 0 0 0 0 0 0 0 2.668326952 0 0 0 0 0 0 0 0 255.1814691 239.5601599 250.2656234 0 0 0 0 0 1.47_348.0496n 4093.931871 3764.953354 4531.12304 292.5529845 351.3913614 369.9522899 469.5038622 435.9925154 489.596378 3417.023215 3694.77724 4607.571692 5920.467276 3833.963211 2034.940664 5943.071642 4145.292965 388.8505853 386.3497066 601.0656169 370.1564544 670.551596 418.0748859 4835.008013 6518.641771 3389.498644 5362.49003 3670.833126 2032.405688 2117.946381 2074.495486 427.0663361 320.1387536 386.3198043 449.4546669 221.7719259 3.14_190.0528m/z 0 0 0 33.8817206 36.6400734 45.3194554 36.98810609 42.33642269 44.47668803 0 0 3.268086473 0 1.358826869 0 0 0 38.86649247 39.52275844 61.13223988 46.18249181 45.60136301 41.68930102 0 0 0 0 0 18.98230564 16.08172614 16.71504993 30.48552963 37.24852512 34.35317134 46.01732689 16.59560074 3.19_251.0811m/z 0 0 0 22.54836869 21.15409662 24.10691866 21.74938533 21.56002276 22.50966397 0 0 0 0 0 0 0 0 13.54725957 44.80413915 18.81413576 15.19266146 16.34569684 46.60009603 0 0 0 0 0 9.960362175 7.999534607 9.073607475 33.81511533 20.13089453 25.29921416 17.22053487 18.3804629 1.45_695.0872m/z 110.2693544 99.18143435 206.9089749 0 0 0 2.7207983 0 0 80.55681417 112.3767543 276.5291989 247.4674193 158.3752543 29.9943254 315.8902496 145.7392126 0 0 0 0 0 0 212.7088623 315.750348 99.62843081 195.6418886 111.4840788 48.4681523 31.33993236 37.68486975 0 0 0 0 0 10.67_221.0842m/z 61.87461706 50.22024692 67.13486339 50.74167308 43.66398143 40.16172028 32.14266373 28.56828654 26.12521154 41.14934474 42.96780057 64.87862957 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45.99916978 40.8164525 44.05287853 0 0 0 0 0 3.70_241.0853m/z 7.947170028 5.625773499 4.567683185 75.95386356 78.01464311 73.28339722 64.2854849 41.97816288 58.35847323 11.88453763 11.6972351 18.55668226 17.90694841 14.60609123 13.44975147 18.67097604 17.30363726 52.82644017 67.40680884 48.32710464 43.99054216 35.13649223 85.94227151 7.89773171 12.8833638 6.384120827 12.78429036 6.757160822 37.99405905 24.36547358 28.4335922 77.14308756 70.55713078 51.85028834 54.19344907 61.08536356 2.89_741.1948n 540.0127035 441.2441056 625.2496666 79.03284523 105.0732252 132.266331 250.8716783 252.6411152 292.7842196 851.3751229 892.7717714 1193.857781 1540.986675 829.2034301 1283.827254 1131.383337 677.9703607 252.7468491 187.2313036 265.1213562 346.6834489 331.3338646 182.8548444 733.8654901 604.4483696 737.1306361 547.1781374 471.7709785 489.7958863 521.7129668 525.4462039 94.12814993 97.02078742 73.44455538 172.7625865 65.33438997 4.35_382.1018m/z 155.1852043 131.9308639 157.4256614 747.7034866 726.4571575 872.8226471 991.8107815 802.0974592 973.6832604 201.1655995 184.8928661 317.4714678 212.6224189 265.5394874 171.8396006 225.3125124 161.6869729 645.2346526 793.4632446 733.9351601 1047.265809 833.7224463 1075.124981 159.4152482 207.598081 182.4360032 195.8232239 152.3136114 530.8848127 443.8887194 442.1517808 759.1605648 693.3429661 625.5165697 948.4918926 601.1455997 0.94_426.0233m/z 2088.854451 1700.914746 2101.411669 335.6372733 322.5723899 438.5560755 313.9692136 274.4115036 283.2254961 1436.692886 1645.520933 1861.950653 2044.608245 1943.621474 1332.331688 1977.082503 1411.185799 625.3750068 140.1540346 233.8338817 263.966609 392.6816217 387.6321402 2528.884472 2610.684549 1245.660616 1717.261354 3146.133631 978.803903 1118.96773 936.9599155 413.2901652 267.5888329 321.9976584 311.4010985 255.2378748 11.73_227.1312m/z 32.38182322 23.6046293 46.18282234 21.0740451 13.08413869 15.08866883 43.12894468 35.64613024 40.68039965 24.20211781 21.14682514 33.58289119 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28.6128524 21.96707153 26.69698096 0 0 0 0 0 14.68_271.2307m/z 15.2171104 11.7640829 18.50163388 8.909882293 11.44291704 14.70828016 15.10943124 9.654405694 10.98279647 12.52861848 13.01454038 12.71583291 0 4.202425684 1.649718513 0 0 0 0 3.217365074 0 0 0 0 0 0 0 0 13.3893769 7.899631431 12.77945624 0 0 0 0 0 1.28_693.1186m/z 61.37753812 45.94399991 113.2844702 0 0 0 0 0 0 39.09698468 45.79830661 131.5611099 67.52684114 129.7357527 21.98699909 149.5521111 58.04951087 0 0 0 0 8.601000646 0 54.54646981 171.2769454 8.652849092 71.38084287 212.5678194 25.24601058 10.81854248 10.11415267 0 0 0 0 0 1.40_362.0520m/z 647.6744504 596.4916598 640.0728743 13.01863663 10.93385926 13.2048045 14.13901719 23.10299243 15.95802245 514.7182718 527.4205113 599.7563704 635.6411455 718.7475089 169.4053736 1064.121929 585.601118 10.67424362 8.040169792 23.20819181 5.407058491 40.62209065 14.76632461 554.434302 1087.040092 149.7879851 800.6971826 903.4325265 260.1003646 300.1147532 295.5674991 24.07812698 26.48085895 52.96103 3.350973659 4.844177818 13.00_257.1776m/z 54.89302112 46.46997756 50.23026159 88.36123171 90.22104344 100.4443421 52.22292521 38.69895256 48.57142622 33.59429101 32.33410334 45.10918489 15.67966694 18.16736926 11.89077097 18.35110806 18.06359919 22.83640714 36.49326326 33.08120694 23.59218634 17.63781953 26.58478527 9.529887443 18.7451081 13.55290811 13.32526642 16.10586922 49.99049374 41.15725944 49.66820443 55.30594289 43.08736916 35.00685451 70.00146017 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93.32494238 243.3678511 2.24668404 259.1715474 222.3854758 97.09339589 283.4230014 121.7795357 152.5588757 27.75970608 235.1938105 171.3350766 147.497461 207.5936491 224.3593021 278.3644113 78.95090133 171.731639 0 125.7651359 142.7338205 221.144992 421.4782592 45.9701699 96.67446888 315.4883748 151.5109724 68.54264266 48.45688331 91.86622602 238.5914933 412.1913954 15.25_502.2950m/z 10.91191697 16.89483167 18.60132071 15.47523424 18.5947831 12.71601304 20.43430331 22.94851831 20.94918015 16.52187219 25.81011121 28.81609349 18.0035102 29.01536784 21.77385773 22.22464939 24.16651894 27.19219607 13.73328175 16.29801298 23.37172092 18.54810596 27.86306856 15.24279669 24.91898932 17.23586066 13.59184759 17.65902799 24.58972899 17.62924273 16.55630887 14.17087804 13.9564566 19.39025017 32.33876177 14.03650407 15.95_748.5240n 66.12437888 80.24680678 140.0294166 77.7016397 119.2938509 190.6590552 0 211.9049527 224.9841755 79.69623478 147.3051551 99.16813733 148.6335141 16.81484551 154.030025 265.641898 92.65798022 203.9599207 180.8712333 190.9121441 128.5036895 130.2969818 0 152.3683728 192.4684872 200.1662499 303.3894701 42.02750635 54.04880626 300.7832906 153.9826045 39.69349876 24.22860669 87.66858965 284.6331694 349.907125 0.82_134.0237n 834.3712072 820.7988473 701.1548305 731.3294363 734.049879 770.5739802 595.7552882 826.6400662 919.7766909 759.7783267 731.7862354 638.8038128 817.3864844 861.1914239 703.6333635 907.2033203 546.4165366 575.0374887 825.9035615 977.263117 924.956485 1050.877651 651.5059955 1022.907821 949.6221417 818.4363672 769.941964 610.6156074 650.3511519 778.7709242 760.0369103 780.8801127 766.5639762 657.6169338 779.4231704 828.4798116 15.49_681.2954m/z 26.63253763 20.06297264 21.71760513 10.70377901 10.35340126 14.55802899 33.36540857 19.63336169 17.74225233 3.864140711 3.954893182 21.20850469 28.67665824 22.15794582 8.38142204 34.80622491 4.293241 4.06888256 24.96954345 4.351323548 56.45526357 23.75984769 14.2720964 25.78078125 42.55704136 12.23992173 0 35.88620972 12.54033732 25.33226789 21.13125391 23.51354672 0 4.502271025 70.05440025 37.46312766 3.00_335.0630m/z 71.78844092 78.11477983 41.22275964 51.15933422 58.25645876 46.99766005 36.414976 59.61524637 56.61012371 64.18778025 58.83272513 27.33114226 57.77302291 36.52632743 43.56690412 50.9630911 56.42313265 53.50959377 63.87157307 72.9243569 31.40507958 40.84292107 51.72931404 61.18580329 38.92284793 59.89487099 59.95138695 52.58055074 36.40684946 59.34746916 52.72012945 67.63826514 74.06098079 54.15893681 40.86438793 60.15044853 2.96_135.0330m/z 10.59240764 22.73287124 11.68226605 13.87930984 20.37739256 17.24727017 11.75079891 12.6420542 19.58976534 17.33196472 10.57258686 13.46916891 17.0533948 10.76875517 11.29917755 17.05602772 11.84128879 13.58996186 15.88603105 18.66580977 15.32608609 15.07801899 11.12056819 13.45552529 17.64319509 18.25434748 13.18103992 8.712471815 10.35125838 14.92409515 13.6138573 11.37759234 12.97881358 13.16322177 14.48141278 21.34892183 9.51_708.8612m/z 6.673780512 7.382783481 17.0429232 6.101847306 12.61201147 14.18334023 8.3778889 8.472800384 10.0723577 4.324440811 8.43092502 20.50452791 11.70987741 2.787407778 4.520802627 24.53974165 9.278734361 23.42209551 10.04826002 0 11.59144939 11.00191327 1.558068656 12.2042975 7.78749356 22.7355321 0 9.88587377 7.715444363 8.242262594 4.453986807 0 14.85894418 23.79191605 0 13.45917643 15.38_478.2952m/z 305.6328711 350.9909496 297.5881034 311.5287703 309.8644394 317.2562849 321.6783122 302.5998707 271.7241679 333.786778 333.2952725 319.839068 258.5473976 491.6075551 275.1498338 365.2949706 616.4262016 362.0585621 317.7911018 297.9392902 421.4742395 293.6733488 380.8153422 321.9995507 323.8793752 277.9109069 302.4060753 272.6913286 292.2437958 328.9845862 326.5276745 329.4004452 299.7437571 302.6486061 406.3152096 345.9594551 15.30_614.3456m/z 66.4865855 83.25792847 100.890694 61.92234753 70.12070962 83.00381088 80.36125889 73.48160841 70.68585027 51.85645807 83.13609719 86.39968882 67.33663317 133.6448821 82.71040257 85.20089625 83.15603438 92.89027853 77.17965084 76.29391089 90.26121079 53.85025756 127.4013848 52.43322586 136.8344579 72.04024596 59.74614712 80.49757327 77.73963503 69.19818898 80.14264913 81.56613236 66.81372197 65.05656456 99.26895073 59.20505518 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START Compound Quant m/z Retention time (min) Other ID Ret. Index 3.36_129.0213m/z 129.021266 3.36 3.36_85.0311m/z 85.03106016 3.36 12.68_241.1464m/z 241.1464211 12.68 1.47_348.0496n 347.041799 1.47 3.14_190.0528m/z 190.0528146 3.14 3.19_251.0811m/z 251.0810745 3.19 1.45_695.0872m/z 695.0872393 1.45 10.67_221.0842m/z 221.0842213 10.67 3.70_241.0853m/z 241.0853218 3.70 2.89_741.1948n 740.1869929 2.89 4.35_382.1018m/z 382.1018354 4.35 0.94_426.0233m/z 426.0232959 0.94 11.73_227.1312m/z 227.1312326 11.73 14.68_271.2307m/z 271.2307205 14.68 1.28_693.1186m/z 693.1185988 1.28 1.40_362.0520m/z 362.0519765 1.40 13.00_257.1776m/z 257.1775638 13.00 12.37_243.1622m/z 243.162163 12.37 12.68_176.2035n 197.1567593 12.68 1.35_167.0224m/z 167.0224211 1.35 2.88_369.5912m/z 369.591219 2.88 11.65_229.1463m/z 229.146348 11.65 1.30_538.0830m/z 538.0829799 1.30 1.35_336.0591n 335.0512349 1.35 3.24_434.1133m/z 434.113334 3.24 2.89_325.0941n 370.0917934 2.89 2.89_388.5654m/z 388.5654132 2.89 13.81_445.2984m/z 445.2984489 13.81 2.88_381.0829m/z 381.0828996 2.88 15.83_327.2337m/z 327.2337365 15.83 2.88_380.5823m/z 380.5822757 2.88 6.10_784.1506m/z 784.1505577 6.10 2.89_435.1203m/z 435.1202581 2.89 14.97_476.2799m/z 476.2798725 14.97 15.71_552.3673m/z 552.3672862 15.71 3.51_376.1202m/z 376.1202019 3.51 3.20_429.1283m/z 429.1283049 3.20 15.90_520.2687m/z 520.2687435 15.90 14.96_613.3303n 612.3301458 14.96 15.83_283.2457m/z 283.2457296 15.83 15.62_520.2692m/z 520.26925 15.62 15.54_369.2070m/z 369.2069783 15.54 6.92_204.0690m/z 204.0689541 6.92 14.99_249.1882m/z 249.1881962 14.99 3.39_283.0708m/z 283.0708038 3.39 1.44_505.9895m/z 505.989515 1.44 3.49_463.0751n 462.0673004 3.49 4.13_218.1052m/z 218.1052254 4.13 14.25_271.2302m/z 271.2301934 14.25 13.93_241.1829m/z 241.1828514 13.93 4.37_450.0889m/z 450.0888623 4.37 1.16_322.0461m/z 322.0461142 1.16 11.20_242.1781m/z 242.1780879 11.20 13.67_475.2705m/z 475.2704811 13.67 5.62_561.5413m/z 561.5412721 5.62 14.80_476.2798m/z 476.2798449 14.80 5.29_178.0525m/z 178.0525416 5.29 15.52_301.2191m/z 301.2190709 15.52 12.35_265.1825m/z 265.1825291 12.35 1.58_558.9007m/z 558.9006763 1.58 15.31_505.3207n 526.2947765 15.31 15.83_395.2223m/z 395.2222537 15.83 0.89_607.0822n 606.0744166 0.89 15.56_526.3523m/z 526.3522658 15.56 10.79_215.1312m/z 215.1312113 10.79 4.37_172.9932m/z 172.9932006 4.37 14.79_632.3195m/z 632.3194681 14.79 2.38_320.0942m/z 320.0941531 2.38 2.45_612.1521n 611.1442562 2.45 14.07_285.2092m/z 285.2091554 14.07 15.85_303.2341m/z 303.2340809 15.85 11.48_512.2691m/z 512.2690725 11.48 2.60_383.1163m/z 383.1163314 2.60 15.08_590.3461m/z 590.346079 15.08 15.49_528.3108m/z 528.3108426 15.49 6.15_338.0909m/z 338.0908897 6.15 11.89_498.2900m/z 498.2900363 11.89 1.85_554.1249m/z 554.1248733 1.85 2.11_103.0419m/z 103.0418525 2.11 2.45_585.0234m/z 585.0234113 2.45 14.94_564.3304m/z 564.3303822 14.94 15.28_460.2848m/z 460.2848143 15.28 15.42_592.3615m/z 592.3615071 15.42 2.76_227.0694m/z 227.0693544 2.76 14.79_564.3307m/z 564.330674 14.79 14.94_504.3104m/z 504.310434 14.94 1.35_514.0857m/z 514.0856998 1.35 12.66_498.2902m/z 498.2902005 12.66 15.66_321.2066m/z 321.20663 15.66 3.53_488.5632m/z 488.56325 3.53 13.67_407.2824m/z 407.2824452 13.67 15.11_502.2950m/z 502.2949501 15.11 11.72_512.2690m/z 512.2689663 11.72 2.30_304.0935n 285.0748194 2.30 3.51_230.5316m/z 230.5315829 3.51 7.33_173.0837m/z 173.0836628 7.33 11.89_353.2345m/z 353.2344619 11.89 0.89_177.0413m/z 177.0413442 0.89 15.21_545.3723n 566.3464636 15.21 1.06_566.0515m/z 566.0515135 1.06 11.72_582.2720m/z 582.2720082 11.72 15.49_616.3621m/z 616.3621403 15.49 3.20_468.5608m/z 468.5607701 3.20 15.95_644.3947m/z 644.3947077 15.95 1.01_242.0807m/z 242.0807418 1.01 0.84_402.9967m/z 402.996701 0.84 13.64_385.2253m/z 385.225346 13.64 11.29_481.2082m/z 481.2082356 11.29 15.85_608.4814n 629.4555201 15.85 14.99_479.2811n 500.278906 14.99 12.71_408.2902n 407.2823877 12.71 0.98_559.0726n 558.0648084 0.98 14.75_498.2906m/z 498.2906163 14.75 14.54_391.2875m/z 391.2874604 14.54 1.27_191.0212m/z 191.0212393 1.27 14.56_586.3155m/z 586.3154764 14.56 12.93_498.2906m/z 498.2905679 12.93 15.66_253.2188m/z 253.218823 15.66 3.05_649.0834m/z 649.0833946 3.05 4.61_495.1027m/z 495.1026583 4.61 0.81_338.9903m/z 338.9903403 0.81 14.82_526.3099m/z 526.3099462 14.82 5.07_259.1317m/z 259.1316706 5.07 7.28_845.8844m/z 845.8843974 7.28 15.57_592.3623m/z 592.3623312 15.57 1.04_442.0183m/z 442.0183154 1.04 0.84_124.0096m/z 124.0096292 0.84 15.01_615.3494m/z 615.3494377 15.01 15.35_616.3619m/z 616.3618871 15.35 15.83_632.4823n 653.4563985 15.83 15.14_498.2902m/z 498.2902063 15.14 13.77_255.2347m/z 255.2347111 13.77 3.44_480.5664m/z 480.5663914 3.44 14.01_269.2146m/z 269.2145658 14.01 15.21_506.3267m/z 506.32672 15.21 1.18_130.0530m/z 130.0530367 1.18 3.68_489.5714m/z 489.5714153 3.68 15.52_554.3467m/z 554.3467498 15.52 2.95_551.1728n 550.1649459 2.95 6.46_283.0844m/z 283.0844051 6.46 2.14_244.0716n 243.0638216 2.14 1.80_151.0277m/z 151.0277418 1.80 15.26_251.2039m/z 251.2039171 15.26 15.85_404.1669n 403.1601946 15.85 2.96_818.2440m/z 818.2440009 2.96 1.27_130.0290n 111.0105603 1.27 11.70_352.2269n 351.2190488 11.70 3.43_147.0470m/z 147.0470201 3.43 0.96_618.0856m/z 618.085615 0.96 2.95_282.0864m/z 282.0863905 2.95 3.87_595.1438m/z 595.1438301 3.87 0.84_275.0904m/z 275.0904164 0.84 6.46_348.0891m/z 348.0890626 6.46 14.99_568.2668m/z 568.2668072 14.99 14.01_377.2715m/z 377.2715105 14.01 2.95_565.1766m/z 565.1765646 2.95 11.68_315.1987m/z 315.1987036 11.68 15.23_478.2953m/z 478.2953238 15.23 6.18_187.0086m/z 187.0085793 6.18 7.28_846.3844m/z 846.3843948 7.28 15.49_436.2849m/z 436.2848643 15.49 15.14_614.3463m/z 614.3462515 15.14 0.81_207.0165m/z 207.0164887 0.81 0.81_264.9537m/z 264.9536681 0.81 3.27_365.1373m/z 365.137338 3.27 14.84_547.2919n 568.2660422 14.84 14.63_199.1723m/z 199.1722744 14.63 13.55_582.2718m/z 582.271754 13.55 2.14_200.0585m/z 200.0584867 2.14 14.96_588.3302m/z 588.330199 14.96 15.91_594.3784m/z 594.37835 15.91 14.68_429.3046m/z 429.3046366 14.68 12.59_407.2845m/z 407.2845335 12.59 4.64_212.0044m/z 212.0043823 4.64 4.28_670.3218m/z 670.3218282 4.28 1.49_135.0329m/z 135.0328575 1.49 3.43_333.0439m/z 333.0438786 3.43 13.35_239.1673m/z 239.1673276 13.35 3.43_164.0731m/z 164.0730573 3.43 11.72_514.2846m/z 514.284612 11.72 2.93_610.0609m/z 610.060934 2.93 7.28_359.1275m/z 359.1275384 7.28 15.80_241.2196m/z 241.2195729 15.80 15.02_225.1879m/z 225.1878718 15.02 14.84_479.3049n 500.2790284 14.84 3.34_628.0704m/z 628.0704132 3.34 1.16_175.0509n 174.0421703 1.16 1.54_305.0200m/z 305.0199933 1.54 15.37_634.3341m/z 634.3340874 15.37 14.08_250.1469m/z 250.1468619 14.08 3.31_634.0719m/z 634.0718883 3.31 3.74_497.5691m/z 497.569057 3.74 1.11_145.0163m/z 145.016298 1.11 14.29_295.2300m/z 295.2300248 14.29 6.36_455.0996m/z 455.0995571 6.36 15.85_371.2222m/z 371.2222462 15.85 14.96_674.2752m/z 674.2752469 14.96 15.66_372.1631n 353.1446708 15.66 15.47_295.1908m/z 295.1907581 15.47 12.95_371.2094m/z 371.2094113 12.95 14.80_656.3182m/z 656.3181829 14.80 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