#METABOLOMICS WORKBENCH sdhungana_20140601_9530331_mwtab.txt DATATRACK_ID:102 STUDY_ID:ST000069 ANALYSIS_ID:AN000108 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 blood and tissue) ST:STUDY_TYPE Metabolomics analysis on the effec of diet-related obesity on the immune ST:STUDY_TYPE to pH1N1 infection ST:STUDY_SUMMARY Lung samples were obtained at 15 weeks from 56 mice that had received either ST:STUDY_SUMMARY a low fat diet, or a high fat diet and that were uninfected, 4 days ST:STUDY_SUMMARY or 8 days post-infection. 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 9 ST:TOTAL_SUBJECTS 55 #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 SU:ANIMAL_ANIMAL_SUPPLIER The Jackson Laboratory SU:ANIMAL_FEED high fat, low fat, or 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 - LPDAY4001 Diet:4 SUBJECT_SAMPLE_FACTORS - LPDAY4002 Diet:4 SUBJECT_SAMPLE_FACTORS - LPDAY4003 Diet:4 SUBJECT_SAMPLE_FACTORS - LPDAY4004 Diet:4 SUBJECT_SAMPLE_FACTORS - LPDAY4005 Diet:4 SUBJECT_SAMPLE_FACTORS - LPDAY8001 Diet:8 SUBJECT_SAMPLE_FACTORS - LPDAY8002 Diet:8 SUBJECT_SAMPLE_FACTORS - LPDAY8003 Diet:8 SUBJECT_SAMPLE_FACTORS - LPDAY8004 Diet:8 SUBJECT_SAMPLE_FACTORS - LPDAY8005 Diet:8 SUBJECT_SAMPLE_FACTORS - LI_418 Diet:Chow | Days post-infection:4 SUBJECT_SAMPLE_FACTORS - LI_419 Diet:Chow | Days post-infection:4 SUBJECT_SAMPLE_FACTORS - LI_420 Diet:Chow | Days post-infection:4 SUBJECT_SAMPLE_FACTORS - LI_421 Diet:Chow | Days post-infection:4 SUBJECT_SAMPLE_FACTORS - LI_422 Diet:Chow | Days post-infection:4 SUBJECT_SAMPLE_FACTORS - LI_423 Diet:Chow | Days post-infection:4 SUBJECT_SAMPLE_FACTORS - LI_8 36 Diet:Chow | Days post-infection:8 SUBJECT_SAMPLE_FACTORS - LI_8 37 Diet:Chow | Days post-infection:8 SUBJECT_SAMPLE_FACTORS - LI_8 38 Diet:Chow | Days post-infection:8 SUBJECT_SAMPLE_FACTORS - LI_8 39 Diet:Chow | Days post-infection:8 SUBJECT_SAMPLE_FACTORS - LI_8 40 Diet:Chow | Days post-infection:8 SUBJECT_SAMPLE_FACTORS - LI_8 41 Diet:Chow | Days post-infection:8 SUBJECT_SAMPLE_FACTORS - LI_8 42 Diet:Chow | Days post-infection:8 SUBJECT_SAMPLE_FACTORS - LC_1 Diet:Chow | Days post-infection:uninfected SUBJECT_SAMPLE_FACTORS - LC_2 Diet:Chow | Days post-infection:uninfected SUBJECT_SAMPLE_FACTORS - LC_3 Diet:Chow | Days post-infection:uninfected SUBJECT_SAMPLE_FACTORS - LC_4 Diet:Chow | Days post-infection:uninfected SUBJECT_SAMPLE_FACTORS - LC_5 Diet:Chow | Days post-infection:uninfected SUBJECT_SAMPLE_FACTORS - LC_6 Diet:Chow | Days post-infection:uninfected SUBJECT_SAMPLE_FACTORS - LI_430 Diet:HF | Days post-infection:4 SUBJECT_SAMPLE_FACTORS - LI_431 Diet:HF | Days post-infection:4 SUBJECT_SAMPLE_FACTORS - LI_432 Diet:HF | Days post-infection:4 SUBJECT_SAMPLE_FACTORS - LI_433 Diet:HF | Days post-infection:4 SUBJECT_SAMPLE_FACTORS - LI_434 Diet:HF | Days post-infection:4 SUBJECT_SAMPLE_FACTORS - LI_435 Diet:HF | Days post-infection:4 SUBJECT_SAMPLE_FACTORS - LI_8 50 Diet:HF | Days post-infection:8 SUBJECT_SAMPLE_FACTORS - LI_8 51 Diet:HF | Days post-infection:8 SUBJECT_SAMPLE_FACTORS - LI_8 52 Diet:HF | Days post-infection:8 SUBJECT_SAMPLE_FACTORS - LI_8 53 Diet:HF | Days post-infection:8 SUBJECT_SAMPLE_FACTORS - LI_8 54 Diet:HF | Days post-infection:8 SUBJECT_SAMPLE_FACTORS - LI_8 55 Diet:HF | Days post-infection:8 SUBJECT_SAMPLE_FACTORS - LC_12 Diet:HF | Days post-infection:uninfected SUBJECT_SAMPLE_FACTORS - LC_13 Diet:HF | Days post-infection:uninfected SUBJECT_SAMPLE_FACTORS - LC_14 Diet:HF | Days post-infection:uninfected SUBJECT_SAMPLE_FACTORS - LC_15 Diet:HF | Days post-infection:uninfected SUBJECT_SAMPLE_FACTORS - LC_16 Diet:HF | Days post-infection:uninfected SUBJECT_SAMPLE_FACTORS - LC_17 Diet:HF | Days post-infection:uninfected SUBJECT_SAMPLE_FACTORS - LI_424 Diet:LF | Days post-infection:4 SUBJECT_SAMPLE_FACTORS - LI_425 Diet:LF | Days post-infection:4 SUBJECT_SAMPLE_FACTORS - LI_426 Diet:LF | Days post-infection:4 SUBJECT_SAMPLE_FACTORS - LI_427 Diet:LF | Days post-infection:4 SUBJECT_SAMPLE_FACTORS - LI_428 Diet:LF | Days post-infection:4 SUBJECT_SAMPLE_FACTORS - LI_429 Diet:LF | Days post-infection:4 SUBJECT_SAMPLE_FACTORS - LI_8 43 Diet:LF | Days post-infection:8 SUBJECT_SAMPLE_FACTORS - LI_8 44 Diet:LF | Days post-infection:8 SUBJECT_SAMPLE_FACTORS - LI_8 45 Diet:LF | Days post-infection:8 SUBJECT_SAMPLE_FACTORS - LI_8 46 Diet:LF | Days post-infection:8 SUBJECT_SAMPLE_FACTORS - LI_8 47 Diet:LF | Days post-infection:8 SUBJECT_SAMPLE_FACTORS - LI_8 48 Diet:LF | Days post-infection:8 SUBJECT_SAMPLE_FACTORS - LI_8 49 Diet:LF | Days post-infection:8 SUBJECT_SAMPLE_FACTORS - LC_10 Diet:LF | Days post-infection:uninfected SUBJECT_SAMPLE_FACTORS - LC_11 Diet:LF | Days post-infection:uninfected SUBJECT_SAMPLE_FACTORS - LC_7 Diet:LF | Days post-infection:uninfected SUBJECT_SAMPLE_FACTORS - LC_8 Diet:LF | Days post-infection:uninfected SUBJECT_SAMPLE_FACTORS - LC_9 Diet:LF | Days post-infection:uninfected SUBJECT_SAMPLE_FACTORS - LPCTRL001 Diet:uninfected SUBJECT_SAMPLE_FACTORS - LPCTRL002 Diet:uninfected SUBJECT_SAMPLE_FACTORS - LPCTRL003 Diet:uninfected SUBJECT_SAMPLE_FACTORS - LPCTRL004 Diet:uninfected SUBJECT_SAMPLE_FACTORS - LPCTRL005 Diet:uninfected #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_DIET_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: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 LC_1 LC_2 LC_3 LC_4 LC_5 LC_6 LC_7 LC_8 LC_9 LC_10 LC_11 LC_12 LC_13 LC_14 LC_15 LC_16 LC_17 LI_418 LI_419 LI_420 LI_421 LI_422 LI_423 LI_424 LI_425 LI_426 LI_427 LI_428 LI_429 LI_430 LI_431 LI_432 LI_433 LI_434 LI_435 LI_8 36 LI_8 37 LI_8 38 LI_8 39 LI_8 40 LI_8 41 LI_8 42 LI_8 43 LI_8 44 LI_8 45 LI_8 46 LI_8 47 LI_8 48 LI_8 49 LI_8 50 LI_8 51 LI_8 52 LI_8 53 LI_8 54 LI_8 55 LPCTRL001 LPCTRL002 LPCTRL003 LPCTRL004 LPCTRL005 LPDAY4001 LPDAY4002 LPDAY4003 LPDAY4004 LPDAY4005 LPDAY8001 LPDAY8002 LPDAY8003 LPDAY8004 LPDAY8005 Factors Diet:Chow | Days post-infection:uninfected Diet:Chow | Days post-infection:uninfected Diet:Chow | Days post-infection:uninfected Diet:Chow | Days post-infection:uninfected Diet:Chow | Days post-infection:uninfected Diet:Chow | Days post-infection:uninfected Diet:LF | Days post-infection:uninfected Diet:LF | Days post-infection:uninfected Diet:LF | Days post-infection:uninfected Diet:LF | Days post-infection:uninfected Diet:LF | Days post-infection:uninfected Diet:HF | Days post-infection:uninfected Diet:HF | Days post-infection:uninfected Diet:HF | Days post-infection:uninfected Diet:HF | Days post-infection:uninfected Diet:HF | Days post-infection:uninfected Diet:HF | Days post-infection:uninfected Diet:Chow | Days post-infection:4 Diet:Chow | Days post-infection:4 Diet:Chow | Days post-infection:4 Diet:Chow | Days post-infection:4 Diet:Chow | Days post-infection:4 Diet:Chow | Days post-infection:4 Diet:LF | Days post-infection:4 Diet:LF | Days post-infection:4 Diet:LF | Days post-infection:4 Diet:LF | Days post-infection:4 Diet:LF | Days post-infection:4 Diet:LF | Days post-infection:4 Diet:HF | Days post-infection:4 Diet:HF | Days post-infection:4 Diet:HF | Days post-infection:4 Diet:HF | Days post-infection:4 Diet:HF | Days post-infection:4 Diet:HF | Days post-infection:4 Diet:Chow | Days post-infection:8 Diet:Chow | Days post-infection:8 Diet:Chow | Days post-infection:8 Diet:Chow | Days post-infection:8 Diet:Chow | Days post-infection:8 Diet:Chow | Days post-infection:8 Diet:Chow | Days post-infection:8 Diet:LF | Days post-infection:8 Diet:LF | Days post-infection:8 Diet:LF | Days post-infection:8 Diet:LF | Days post-infection:8 Diet:LF | Days post-infection:8 Diet:LF | Days post-infection:8 Diet:LF | Days post-infection:8 Diet:HF | Days post-infection:8 Diet:HF | Days post-infection:8 Diet:HF | Days post-infection:8 Diet:HF | Days post-infection:8 Diet:HF | Days post-infection:8 Diet:HF | Days post-infection:8 Diet:uninfected Diet:uninfected Diet:uninfected Diet:uninfected Diet:uninfected Diet:4 Diet:4 Diet:4 Diet:4 Diet:4 Diet:8 Diet:8 Diet:8 Diet:8 Diet:8 3.66_745.3757m/z 61.36412529 117.8425734 135.8788822 214.0087522 230.49385 27.70745113 32.52802329 54.04848896 66.49513261 203.0357465 104.9271642 9.022068011 113.2728573 71.38311536 67.99026564 166.3616434 18.88115849 43.12864207 33.96611379 28.16668494 13.1768736 3.823213078 84.89920466 81.95821097 32.69045648 9.930708793 8.39848595 13.01808251 163.6431351 111.2509379 0 29.49976189 7.445002983 6.821231465 53.23980673 0 0 0 18.53229243 0 0 0 0 0 0 0 0 0 0 0 13.19201724 8.94802247 0 0 0 84.36531662 73.67563734 116.0989776 125.0868854 110.1949494 24.96186062 23.74578248 60.41350155 51.14887732 46.95420692 2.151398303 0 4.992947865 7.676905728 3.005452906 11.92_229.1450m/z 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29.80045913 33.17658092 41.52922474 50.53559728 34.02234857 39.45297551 45.17043052 41.16722913 43.59947662 36.59346982 13.04426769 12.012716 14.00150725 12.72559325 15.20235329 12.73_241.1445m/z 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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16.91043263 0 5.154771992 9.279372715 0 7.673659949 0 50.48875196 29.23036705 61.21348423 22.47344719 38.88280174 66.79915888 100.1164285 47.98773466 21.22873723 111.630194 39.22202018 70.4772897 21.90329108 57.08031942 47.4324144 34.26784975 63.64906372 63.43513939 193.9646707 428.0064449 177.2643255 179.8761473 192.5800782 216.7447097 142.0355591 391.5517006 102.439306 23.98739426 398.4946458 267.1974056 202.9511389 512.170746 458.5585867 197.1980314 100.3464577 264.5377074 449.2686065 234.4448961 9.539498658 6.511725409 15.02372216 4.633768269 13.49922097 66.13063958 41.86263015 35.98540054 46.43498277 66.40158015 195.4783129 220.3073213 147.2400128 137.3770352 162.7308208 3.15_190.0505m/z 4.361457485 0 0 0 0 0 0 5.116008796 0 3.092437073 0 0 2.421477579 0 0 0 0 3.896537935 3.661047165 0 5.135434491 6.054444692 3.027640483 11.77306998 6.858393039 2.056095453 4.45077949 0 3.223748172 4.009258417 0 2.50636968 0 6.240767703 8.784514054 44.22267337 41.57081733 28.70961161 21.98669292 18.77605983 31.3289642 19.50184464 19.89783716 13.44792527 5.493681746 23.77023125 20.59416994 36.1620776 39.14902104 27.0185751 24.59304531 47.55115491 37.93247164 22.1393265 34.60265646 4.866319933 0 0 5.121354326 0 0 0 10.1772486 8.167520774 7.378628074 18.35247838 20.11516692 25.40568735 22.3022853 20.14602346 2.40_320.0929m/z 45.35152956 62.31142498 82.99202203 49.96771399 60.43793543 31.78264624 51.3496546 92.90302468 73.70007274 66.36913988 65.22366388 65.39968963 61.30200752 39.28318216 57.28533971 60.8253726 53.45512055 27.5608562 39.72755875 20.1497436 20.0006826 14.30420697 26.39279799 39.8726959 23.73055159 14.65641719 17.27591611 11.41833983 34.96145468 54.17408456 45.28528547 25.37904202 23.66767452 33.06423608 34.6230931 4.101148343 7.195942564 13.39837808 15.92015055 13.73335971 6.746861401 17.93426691 0 0 0 0 0 7.417459919 0 0 6.748452184 8.02615549 0 0 0 47.23942463 30.43563797 67.96541164 61.28227628 56.44686216 28.66440283 24.05239515 32.18456784 30.42715492 31.25824131 3.264354441 0 3.301918548 7.768055445 2.713606037 3.22_251.0789m/z 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.68237421 7.868144658 9.632786088 24.44290289 5.114223425 3.931147713 17.29293872 6.835062006 4.45207043 4.844262034 16.83039718 2.466588768 0 8.194003502 0 3.716562785 0 14.22650503 40.80116169 43.81713703 21.41837962 22.89394882 46.14799065 41.80247076 28.27705418 26.69039331 28.50834651 4.062491298 54.5359918 31.11307525 35.80660449 37.63215853 79.93834695 17.86398727 29.03789395 31.36348814 46.59089218 29.60124893 0 0 0 0 0 10.19350358 3.013345374 6.112594019 10.08913437 8.40925009 29.10163039 21.33510508 27.4717191 27.6548669 23.4142285 0.72_274.1394m/z 2.085058534 0.085374457 1.894518849 1.092472601 9.957276651 0.071634938 0 4.641446892 5.279094705 2.027811739 0.448510328 0.576258676 1.701263137 12.79693626 19.39710559 0.71700693 5.018060921 9.998414916 13.43429152 16.87626391 13.17680243 8.313629019 17.66936931 17.85317657 15.80762746 9.140821612 22.75961407 26.40878845 16.86013769 0.849200193 15.17685186 5.522765071 14.64403064 10.10545368 15.81922374 76.62184201 91.12247342 64.32615981 50.67085566 48.59623571 51.75713266 37.28526572 68.01644418 19.70417739 7.679752016 98.64413476 33.57537828 61.695999 115.4693627 54.58486291 48.67721246 60.47027193 67.83955348 57.21543891 58.67132276 0 10.53317157 0.718030232 0.953760721 1.079371986 2.819620105 14.51631995 17.01890427 12.8884781 13.03137012 43.44971893 32.40322669 51.85635137 44.12818439 41.94737975 3.36_85.0292m/z 0 0 0 0 0 0 0 11.20787149 0 0 0 0 0 0 0 0 0 54.27811743 25.50944896 44.76696829 25.69954903 18.63349602 34.95004371 52.09049643 34.36048373 12.6538431 37.29144078 31.08140683 31.70925427 12.81238686 36.76372369 19.41690378 27.05354402 31.61039533 43.30503693 92.24111314 82.6595344 73.3989859 60.08735593 67.26444697 80.411627 59.35499979 88.59212636 26.12156029 9.457422734 104.3498746 101.4579931 88.46099672 98.75364063 142.7702486 53.45337301 75.31047834 72.92878363 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400.4973927 874.6991235 798.4998356 683.1584647 655.541361 636.7494097 554.5684494 703.1997674 690.8675192 440.2061724 387.7955271 612.8386955 533.194566 505.0639401 417.7620674 368.8216677 609.9721677 583.6730977 577.180828 378.8458679 314.6394358 527.5051 537.5944841 484.8795482 1.11_201.0379m/z 92.91300561 107.8195497 137.1066776 97.19918006 84.73298774 32.13697087 149.0487532 202.0889852 137.8085168 83.8702679 108.070974 87.68662549 122.4422568 98.97048624 106.9213711 99.05847677 82.19064383 97.51225398 92.48541056 122.7613438 79.42143942 44.0921218 123.4800067 133.8966624 149.3464503 29.52689954 132.0774951 128.0627639 146.4135499 111.9995817 80.76817557 109.3389458 92.68507627 108.794498 99.65495259 195.9022102 140.3269793 153.0972057 125.8179446 105.2720675 140.2441983 133.2731424 133.6619725 25.39821442 14.29016621 124.976056 63.06422569 131.5784372 140.2620794 131.4034531 112.2642469 124.4050477 142.8985642 107.7999009 99.0253583 97.31308546 81.41341294 116.4032835 98.16528214 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48.75118211 5.215321893 0 0 68.02639575 65.44017396 0 21.01377954 0 0 55.9636109 103.7103048 0 84.90057568 53.29616687 0 0 30.05182445 0 0 0 0 0 53.09930925 14.86151339 0 38.85036998 120.3058522 0 0 76.38222884 0 0 8.743066664 19.69122763 15.59938163 0 0 27.93744219 20.19891366 33.08411405 0 0 42.80214047 17.21787318 11.99533405 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START Compound Quant m/z Retention time (min) Other ID 3.66_745.3757m/z 745.3756837 3.66 11.92_229.1450m/z 229.1450191 11.92 12.73_241.1445m/z 241.1445227 12.73 10.74_221.0826m/z 221.0826081 10.74 11.80_227.1277m/z 227.1277304 11.80 15.74_552.3668m/z 552.3668189 15.74 3.15_190.0505m/z 190.05045 3.15 2.40_320.0929m/z 320.092936 2.40 3.22_251.0789m/z 251.0788676 3.22 0.72_274.1394m/z 274.1394376 0.72 3.36_85.0292m/z 85.02922654 3.36 11.60_309.1700m/z 309.1699852 11.60 3.74_242.0908n 241.0829345 3.74 3.36_129.0192m/z 129.0192085 3.36 3.53_190.0506m/z 190.0506178 3.53 3.36_281.0286m/z 281.0285823 3.36 13.86_445.2970m/z 445.2969988 13.86 3.20_434.6100m/z 434.6099922 3.20 0.75_207.0144m/z 207.0143998 0.75 2.12_103.0398m/z 103.0398236 2.12 2.21_347.1107m/z 347.1107247 2.21 2.77_278.0347m/z 278.0347479 2.77 2.47_103.0399m/z 103.0398798 2.47 1.08_306.0493m/z 306.0493294 1.08 0.96_506.9960n 505.9882222 0.96 15.11_590.3464m/z 590.3463904 15.11 15.64_425.2908m/z 425.2908443 15.64 2.95_465.1064n 464.0986077 2.95 2.33_435.1197m/z 435.1197092 2.33 1.04_521.9835m/z 521.9835118 1.04 1.42_503.0804m/z 503.080382 1.42 12.45_243.1598m/z 243.1598112 12.45 15.61_526.3514m/z 526.3513714 15.61 3.20_434.1120m/z 434.1120383 3.20 6.03_785.1583n 784.1505052 6.03 2.88_741.1955n 740.1876894 2.88 3.44_245.1136m/z 245.1135977 3.44 0.75_191.0196m/z 191.0196294 0.75 7.30_846.3837m/z 846.3836964 7.30 1.40_336.0571n 335.0492761 1.40 0.96_426.0224m/z 426.0224149 0.96 2.88_369.5897m/z 369.5896563 2.88 7.30_845.8868m/z 845.8868263 7.30 4.21_388.1186m/z 388.1186254 4.21 2.88_370.0904m/z 370.0903712 2.88 2.09_599.0973m/z 599.0972865 2.09 3.49_463.0748n 462.0669649 3.49 4.80_229.1555m/z 229.1554737 4.80 0.75_129.0185m/z 129.0184978 0.75 0.82_152.0019m/z 152.0019149 0.82 2.86_378.0977m/z 378.0976689 2.86 1.01_559.0722n 558.064379 1.01 3.53_377.1262n 376.1183813 3.53 0.94_482.9617m/z 482.961659 0.94 0.75_135.0294m/z 135.0293901 0.75 2.86_636.6870m/z 636.6869751 2.86 2.86_503.1394m/z 503.1393947 2.86 1.45_404.1315m/z 404.1314694 1.45 3.27_593.1407m/z 593.1407188 3.27 2.96_565.1765m/z 565.1764796 2.96 1.80_323.0290m/z 323.0289899 1.80 2.81_683.1670m/z 683.1670452 2.81 7.97_201.0225m/z 201.0224653 7.97 5.86_332.1252m/z 332.1252142 5.86 15.28_590.3465m/z 590.3464925 15.28 1.16_645.0969m/z 645.0968801 1.16 3.51_262.0403m/z 262.0403042 3.51 0.70_324.0938m/z 324.0938037 0.70 0.81_338.9889m/z 338.9889056 0.81 3.68_695.2037m/z 695.2037048 3.68 0.72_300.0462m/z 300.0462455 0.72 1.23_306.0763m/z 306.0763047 1.23 4.13_438.2224n 437.2145918 4.13 15.18_498.2893m/z 498.2892614 15.18 4.38_382.1006m/z 382.1005835 4.38 11.80_582.2717m/z 582.2716508 11.80 15.45_592.3627m/z 592.3626677 15.45 2.62_383.1147m/z 383.1147132 2.62 3.53_306.0769m/z 306.0768705 3.53 1.64_257.0433m/z 257.0433109 1.64 2.74_555.1072m/z 555.1072267 2.74 6.30_131.0713m/z 131.0713038 6.30 13.74_454.2933n 475.2674043 13.74 15.40_378.2781n 423.275835 15.40 15.52_681.2964m/z 681.2964466 15.52 2.02_189.0401m/z 189.040096 2.02 13.74_407.2804m/z 407.2804279 13.74 7.47_480.1725n 479.164703 7.47 13.82_582.2724m/z 582.2723676 13.82 11.89_512.2686m/z 512.2685654 11.89 6.97_204.0657m/z 204.0657493 6.97 0.72_242.0334m/z 242.0333756 0.72 0.91_665.0697m/z 665.0697296 0.91 5.09_259.1301m/z 259.1300716 5.09 3.10_587.1036n 586.0957432 3.10 13.81_514.2838m/z 514.2837843 13.81 3.27_507.1406m/z 507.1406441 3.27 12.87_498.2894m/z 498.2893617 12.87 14.73_272.2354n 293.2059138 14.73 11.98_498.2895m/z 498.28947 11.98 2.35_662.1019m/z 662.1018797 2.35 2.35_540.0538m/z 540.0538387 2.35 1.13_154.0517n 199.0374354 1.13 11.80_514.2825m/z 514.2825492 11.80 0.98_618.0874m/z 618.0874211 0.98 0.84_638.0325m/z 638.0325074 0.84 2.96_282.0848m/z 282.0848284 2.96 0.74_377.0857m/z 377.0857024 0.74 13.82_650.2593m/z 650.2593046 13.82 13.77_913.6212m/z 913.6211558 13.77 14.82_504.3111m/z 504.3111008 14.82 15.08_347.2598m/z 347.2597984 15.08 3.97_588.1105m/z 588.1105465 3.97 2.88_380.5797m/z 380.5797323 2.88 6.51_348.0872m/z 348.0871711 6.51 3.36_277.0859m/z 277.0859133 3.36 12.37_496.2745m/z 496.2744744 12.37 12.68_408.2894n 453.2870803 12.68 4.13_218.1032m/z 218.1032189 4.13 7.30_856.8795m/z 856.8794842 7.30 3.58_587.1279m/z 587.1278594 3.58 11.29_242.1763m/z 242.1763436 11.29 0.99_709.1061m/z 709.106144 0.99 14.82_564.3301m/z 564.3300543 14.82 0.79_539.1384m/z 539.1383677 0.79 15.28_658.3337m/z 658.3336763 15.28 13.21_460.3276m/z 460.3275991 13.21 2.86_381.0809m/z 381.0809377 2.86 13.16_498.2894m/z 498.2893785 13.16 4.35_117.0553m/z 117.0552647 4.35 2.88_388.5644m/z 388.5644303 2.88 2.55_555.1087m/z 555.1086775 2.55 13.98_241.1812m/z 241.1812496 13.98 0.74_160.0608m/z 160.0608199 0.74 12.78_408.2877n 453.2862837 12.78 9.65_213.1122m/z 213.1122239 9.65 14.82_632.3185m/z 632.318518 14.82 11.26_515.2870m/z 515.2869817 11.26 3.19_467.0909m/z 467.0909374 3.19 13.19_271.2277m/z 271.2277211 13.19 2.65_683.1666m/z 683.166604 2.65 3.00_550.1649m/z 550.1648883 3.00 15.26_634.3344m/z 634.3344275 15.26 10.42_228.1609m/z 228.1608693 10.42 15.14_502.2943m/z 502.294308 15.14 12.78_451.2694m/z 451.2694451 12.78 3.22_278.0345m/z 278.0345394 3.22 13.02_227.2016m/z 227.2016364 13.02 11.55_512.2687m/z 512.2686967 11.55 0.74_379.0838m/z 379.0837713 0.74 1.04_189.0332m/z 189.0332403 1.04 2.96_833.2595m/z 833.2595433 2.96 6.78_172.0968m/z 172.0967933 6.78 0.74_439.0861m/z 439.0861439 0.74 3.17_328.0456m/z 328.0455668 3.17 2.11_323.0293m/z 323.0292707 2.11 7.16_172.0974m/z 172.0973972 7.16 11.51_510.2541m/z 510.254063 11.51 1.80_117.0191m/z 117.0190867 1.80 1.04_242.0784m/z 242.0784224 1.04 15.95_594.3777m/z 594.3776519 15.95 11.68_671.3812m/z 671.3812494 11.68 2.95_325.0819n 306.0762754 2.95 15.54_483.3115n 528.3091806 15.54 3.44_668.1008n 667.0929759 3.44 1.18_434.0587m/z 434.0586528 1.18 13.07_496.2738m/z 496.2738222 13.07 1.40_167.0201m/z 167.0200819 1.40 0.79_579.0260m/z 579.0259759 0.79 7.30_857.3773m/z 857.3772748 7.30 15.06_480.3110m/z 480.3110282 15.06 14.85_476.2790m/z 476.2789618 14.85 14.73_582.3409m/z 582.3408989 14.73 1.16_322.0447m/z 322.0447255 1.16 14.27_267.1969m/z 267.1968526 14.27 11.86_241.1818m/z 241.1818303 11.86 13.24_514.4048m/z 514.4048117 13.24 0.89_403.1464m/z 403.1464274 0.89 15.06_530.3016m/z 530.3015964 15.06 1.54_135.0309m/z 135.0309478 1.54 14.00_309.1687m/z 309.1687061 14.00 5.86_192.0662m/z 192.0661674 5.86 1.35_346.0556m/z 346.0556477 1.35 15.52_616.3635m/z 616.36352 15.52 12.95_464.3025m/z 464.3025381 12.95 1.35_693.1196m/z 693.1196399 1.35 3.00_818.2453m/z 818.2452908 3.00 3.41_283.0688m/z 283.0688335 3.41 10.38_500.2688m/z 500.2687721 10.38 15.06_540.3297m/z 540.3297096 15.06 11.99_688.8234m/z 688.8234201 11.99 1.10_648.9315m/z 648.9314866 1.10 14.25_501.3007m/z 501.3006585 14.25 2.84_448.1045m/z 448.1044884 2.84 4.15_287.0853n 286.0914431 4.15 4.40_450.0889m/z 450.0888728 4.40 15.06_676.3052m/z 676.3051795 15.06 13.40_307.1535m/z 307.1535252 13.40 15.04_608.3164m/z 608.3164494 15.04 12.87_566.2770m/z 566.2769637 12.87 15.78_401.2894m/z 401.2894172 15.78 1.15_602.0905m/z 602.0904858 1.15 13.70_385.2239m/z 385.2239468 13.70 1.45_362.0503m/z 362.0502712 1.45 15.74_498.2885m/z 498.2885072 15.74 1.06_442.0172m/z 442.0172194 1.06 13.00_371.2078m/z 371.2078039 13.00 13.79_444.3333m/z 444.3333301 13.79 13.96_470.3489m/z 470.3489153 13.96 12.88_512.2693m/z 512.2692614 12.88 1.78_555.1309n 554.123068 1.78 13.33_253.2171m/z 253.2171122 13.33 15.86_709.5400m/z 709.5399758 15.86 4.63_212.0021m/z 212.0020675 4.63 1.58_305.0186m/z 305.0186423 1.58 15.20_614.3464m/z 614.3463683 15.20 14.75_538.3139m/z 538.3138728 14.75 13.79_512.3198m/z 512.3197592 13.79 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