#METABOLOMICS WORKBENCH sdhungana_20140601_9530331_mwtab.txt DATATRACK_ID:102 STUDY_ID:ST000069 ANALYSIS_ID:AN000107 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 POSITIVE MS:CAPILLARY_TEMPERATURE 110 C MS:CAPILLARY_VOLTAGE 3.2 kV MS:COLLISION_ENERGY 4 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 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 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484.7438333 456.1677342 528.6062295 549.6232562 467.2591243 430.2004868 483.1855422 488.6402017 560.6604516 518.9440486 418.8458761 596.9271379 444.1047533 511.1062776 534.1255556 531.0835472 482.3653926 327.4523408 525.5991875 576.5306116 501.6913589 534.8685316 458.0051033 485.4547567 484.7270349 458.44645 536.258272 522.6901229 458.9163346 466.7184501 448.4195164 538.1172702 473.3810135 419.4428737 507.5946132 432.4837973 16.26_736.5953m/z 722.432686 798.6094877 370.7159325 570.0446178 580.3531836 717.008193 821.6914263 809.5729606 828.0939674 639.0372713 769.3277513 806.1163816 772.87745 690.6149394 727.0498702 629.0896199 762.0783283 734.3852387 761.9838167 765.4735472 801.4000257 775.481168 620.158591 829.8365719 911.2334365 700.6097023 778.8963845 781.6796371 744.4467858 628.3342493 797.116768 729.4448489 696.4224162 670.6413261 761.5522212 653.1985938 745.9954053 847.8019545 685.3448444 618.671746 742.6350676 758.2658748 752.0756276 817.6571093 626.6504615 887.4457663 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355.1692555 345.5765498 591.6571538 498.3640468 302.6388592 359.1055677 353.3609054 527.4472017 448.2316911 264.8558802 385.9957066 360.1838718 16.26_526.4628n 1221.371222 1387.511548 1364.622289 899.3246164 940.3548987 1210.664697 1500.955796 1644.193095 1385.22745 1308.041176 1286.445598 1425.202083 1249.282877 1296.702814 1284.117013 829.4244322 1321.028468 1272.810881 1258.779895 1256.507771 1439.972889 1343.172591 1127.581088 1477.37997 1632.096438 994.4800892 1198.904992 1371.366831 1168.565921 1255.144738 1455.513774 1044.086251 1225.006306 1116.900625 1202.646629 1377.840136 1449.221455 1607.411494 975.2139799 1169.267862 1331.038332 1058.043408 1253.334283 1343.070234 1210.551892 1425.317699 1267.863545 1416.201696 1232.767851 1334.966533 1012.572988 1325.686867 1330.570848 1378.928498 1026.40564 1411.375744 1143.339334 1466.276399 999.3235377 975.1553278 1267.073795 1234.526473 1344.77723 1102.0609 910.3025468 1374.005969 1309.117364 1252.872694 1096.465548 924.661467 16.19_363.2863m/z 111.2898669 107.3267896 173.4379198 95.3027069 94.07252172 118.3454828 167.6690588 162.639504 140.7279386 178.5719244 134.083777 179.9580085 143.7030043 142.2189994 147.1835726 104.6425292 144.6989295 111.7029089 128.9031254 143.8602964 145.984264 132.2230843 117.880604 163.8905961 208.9776373 110.578893 154.6881438 153.6338722 161.0227795 203.9774985 157.6858466 141.2528201 124.6797052 112.9258654 148.7511188 180.1723406 175.986791 178.7205073 121.5285145 128.4269079 146.8059761 107.7628239 151.6100593 177.364038 185.7521315 198.7700493 146.3000832 194.2163731 203.9628058 167.8162002 139.7158972 220.9727722 137.3332875 162.5920149 130.0673562 127.170624 138.8617517 142.172736 145.4194286 115.0344272 135.719858 133.3844463 167.6042721 137.0711333 105.659378 170.203923 157.3514062 239.079254 187.80458 168.1637038 16.17_420.2839n 704.9129122 737.9922426 884.9216685 507.5839137 537.4259487 577.2537736 811.4694256 780.5231097 971.7495002 640.4351512 661.2516591 813.3607091 691.8524402 664.1823528 707.2132516 541.5771897 625.5842228 623.5052694 700.7036432 684.6608396 771.4105149 692.8208642 554.5697048 728.1912323 869.7585355 587.4644675 705.7720169 674.6896671 665.9748662 817.2615807 722.5253005 649.6995589 609.1965296 603.5182219 694.9871477 909.9063912 750.8233561 854.8655065 669.260709 599.2763028 795.7151512 646.5967771 598.4699566 662.5782112 569.0588321 684.6350456 640.1407007 823.8774481 658.3178628 657.7058273 611.772333 704.4065399 643.8599741 665.8004218 577.5522787 677.9426746 605.8784332 625.9816679 628.5850471 597.0916398 665.9765853 642.1459211 805.0594552 660.3547587 590.642992 702.729772 649.0648483 697.8311379 678.5606801 635.2357196 16.21_415.2850n 379.7191324 356.3279633 286.6547872 390.8129929 336.7946727 521.9029208 343.604923 225.0904293 222.38495 185.7505446 202.3836662 267.0302056 171.3410876 201.8277544 240.7157446 115.2515583 185.6826134 227.3660801 333.3511267 258.644451 265.1997954 285.2723113 344.8495476 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763.5553221 84.42480845 154.385541 53.15928719 19.39439688 112.3218768 151.2868033 338.9341306 106.2089234 44.71272523 26.54199636 119.5487784 96.647102 94.98893874 106.8279414 78.87510561 96.13302595 73.3939961 110.9580164 102.7856103 66.59159684 120.6221819 138.1075224 129.6017154 132.2491271 134.2705154 11.48_723.3657n 919.620328 694.482732 1086.192649 864.4751699 857.4055722 643.5683427 76.44132312 592.3911259 75.1465001 1158.736886 984.2810407 125.7530621 964.9623074 990.9004962 892.60871 611.5735807 602.1246871 757.5645857 909.7681964 754.100403 922.518344 579.7519669 930.0543124 771.3657451 163.613389 284.9165788 948.4921481 935.2059709 898.8825333 527.1037493 5.908672445 474.8204373 833.7571208 1088.914458 1088.502297 766.8321885 994.7759949 27.00700137 903.4183098 1049.454688 1191.440303 962.2268256 743.5940587 220.6885716 116.9116814 519.8460712 1296.022395 1123.485264 1468.359807 574.1300783 665.8596524 898.6443443 1025.245749 547.2262803 992.2993563 740.1921687 779.246308 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564.4236805 11.43_282.2069m/z 59.85110262 115.1634887 59.39131943 39.97931345 65.86344309 181.133771 172.2754223 112.6066679 245.2586667 89.42334883 128.232766 196.7735356 78.63835689 105.630338 93.62906161 72.74008676 96.06662864 103.0058942 173.4279161 91.36722232 112.1518405 60.74558269 49.56522427 139.2782946 210.6033031 170.0723672 89.64410085 142.8727908 85.83543494 144.9037842 301.7290564 105.2958874 69.78046983 109.869756 87.95087653 159.0303158 87.5805533 127.2657272 31.7379053 100.8973225 68.50800923 45.15875468 181.3370272 127.958584 87.19345217 172.3020013 108.1542567 60.04228594 57.40396438 77.05344577 56.57929733 92.405497 103.0658532 95.25775601 41.33903374 181.4502543 156.8601983 135.4180337 96.47534817 90.30526632 117.3956029 171.0109151 192.1800356 120.356364 90.56143536 119.2392178 114.1880797 114.0638329 89.80422664 56.87185644 11.36_744.4074m/z 46.32459932 58.42851745 33.56868627 32.22753289 48.0861868 33.8489753 0 30.9312221 0 44.28291185 78.14611969 0 51.92308976 47.84469801 48.24063478 55.05907918 26.88772088 53.26277828 64.53142845 32.73147158 51.58847826 31.63204808 65.42158411 37.1837154 0 5.458549456 43.36919028 44.12246891 47.39591011 37.64633745 0 47.26577361 48.55971675 59.33973966 63.39179567 45.0617389 61.13784776 0 33.10186676 60.04512217 62.22116938 42.6290732 52.38838582 7.919312515 1.391463434 54.22058856 90.3940437 90.00980256 74.67594998 49.43931675 54.93104743 60.32356027 78.578971 58.5981742 38.66406103 76.81041911 61.53329028 73.79235311 53.61024627 35.18437513 50.1679754 36.87483916 51.34506295 50.07962276 25.73463658 58.53797677 39.95514239 65.82443724 77.38276845 55.08648191 11.44_993.9071m/z 730.2874262 747.4325003 713.4082525 655.0776331 716.223813 343.8389969 262.0971795 902.5136373 307.956967 940.1376016 846.5597653 313.0009438 903.5203797 782.6800213 692.7613835 678.7746851 449.8465852 607.0179239 657.7322868 618.2666482 687.1363298 177.4987295 763.6306086 858.0619496 485.8013198 323.4396866 850.7813726 727.9177924 1081.816788 580.3930237 324.4154346 557.1968884 732.6527177 856.6774891 722.3577888 893.4758872 733.0279907 285.369647 740.8781755 710.1790192 757.6106347 829.0243329 748.0744389 674.2305319 738.7796991 399.3984899 744.8010498 884.8543956 870.0832844 537.1240473 562.9488491 606.6997484 664.9755028 707.8017628 902.6370295 710.1363539 407.7295022 750.2993297 746.0450058 614.8572455 715.9219855 480.3802525 849.7917466 611.4641914 550.3945578 530.6787228 367.3153881 703.9915935 816.9804344 686.8989707 11.43_235.1696m/z 28.78412845 19.48021201 28.53450902 14.94947898 11.94432517 28.53343938 34.92703646 33.36143622 38.7089451 25.31072732 26.24200438 28.96088371 28.47949571 17.95873756 28.72931732 11.99765998 24.07908151 25.83194317 19.35119656 31.62520946 30.41895147 19.68066504 9.500869051 22.95267517 39.66260178 15.95049477 22.36969761 29.55457088 21.98223602 36.00227423 28.02789839 20.06200021 25.75082304 19.58765888 29.16661698 41.74970675 23.20513574 22.90521411 26.21177194 21.90737993 23.39885567 17.98577846 18.74376525 25.17437219 17.12642351 25.22375759 15.51644034 19.36876332 28.08196771 34.57876132 16.48705858 31.21920205 21.28067745 26.22721929 13.60991492 22.93294284 27.73164687 20.55269908 19.38062577 11.95290729 19.06969649 20.38510131 22.04065365 16.20175924 24.47971782 21.422014 24.38412911 35.43358401 17.30864348 19.25555964 11.50_352.2495n 7.214586643 31.95016973 168.640077 53.29434629 12.26922658 473.3673711 295.0605375 43.15481011 40.51673491 2694.629818 68.15045975 178.0471662 128.9629467 35.72515048 171.8726147 9.213652212 110.0446345 64.86473359 84.79666875 58.65762936 41.2031687 40.977559 22.36275072 173.3840982 432.2634627 93.07044794 51.87964677 56.68018664 24.80399611 3185.97658 1123.804999 162.0989858 42.48532276 34.37323051 56.15158132 277.5011898 223.0569673 64.8757256 2.059284953 43.43872153 25.41970973 17.63330289 191.5212546 1102.583117 3333.200704 184.5465482 304.8159528 110.9663785 50.37671146 327.3269757 297.2082462 806.6230624 244.5515487 125.918546 54.41880518 245.1931247 218.1463748 220.8981345 209.343776 174.5949262 253.2675757 209.0792382 252.5555354 203.7282743 148.7781638 307.0264104 267.8158629 283.4720138 253.9851753 225.1419441 11.50_513.3020n 353.2248195 0 0 0 0 1408.986325 0 0.366063932 0 3.282023249 8.790380559 0 0 4.954488063 0 2.598188398 5.236799622 0 0 0 139.1088605 510.6252404 0 0 0 144.2611266 4.359844689 0 0 0 0 0 0 4.020613905 0 0 0 0 0 4.871780955 0 0 0 632.102932 908.6431719 6.785351282 56.72882451 0 0 0 0 0 0 0 0 106.6933848 77.52565507 66.6388035 73.59058863 67.04303399 20.86494561 14.68179678 24.68670849 11.69484489 5.747911118 44.90943344 32.00579763 26.57282943 13.56074467 30.39624827 11.50_756.9040m/z 423.9369634 330.7019544 490.670781 365.3988292 389.0654733 284.1190373 35.74582074 271.3045351 26.43235423 520.7246788 483.898831 47.97244006 449.1275686 462.5262326 413.6247559 259.0202369 321.0515701 357.6771409 443.8382564 343.2588979 423.5685111 250.7661568 398.7819533 447.1215501 65.22360242 133.0903613 475.2266134 467.6236137 421.6195287 255.6411855 0 235.4068219 368.3878973 518.5767736 480.6381113 354.6232403 471.006263 0 428.4460883 445.6233783 584.1994849 435.403539 388.3927289 92.11713469 46.1352816 236.0646128 566.8908519 456.5486002 646.4379545 278.1503353 306.9293477 360.8167607 464.9848947 245.2566202 494.7862701 325.3804446 346.8922614 353.4868472 316.4409246 254.6750039 346.6217616 416.4165897 437.4242934 347.849104 246.0286633 392.133857 421.0303401 477.9304356 400.8514596 350.0874362 11.50_605.5229m/z 414.0603055 336.408356 477.8898402 366.7840006 342.6572603 289.3295086 16.57280676 262.5168574 23.79932999 485.2257562 433.911661 41.62963069 431.0536628 418.5199014 391.8904197 287.3620323 263.4262275 340.7882264 425.5968473 333.6997243 401.9703083 266.5184346 410.5098957 333.9610932 75.85241495 137.0152095 419.5079068 409.1664126 424.9146029 235.6613606 0 248.4972345 338.8627967 513.8244437 451.1645368 346.4605323 438.474138 11.65980794 431.8114948 417.5015754 507.6651495 400.0992645 299.8237657 145.0245689 94.14706724 218.7284291 579.4609112 499.6706003 602.0959402 222.6783095 288.5833709 389.5846403 428.8716968 232.4807961 436.7190069 333.3415846 330.5327925 345.4513315 345.2341167 234.4112733 321.1764446 334.5774812 393.6391002 299.8348805 255.36551 391.4619258 393.2782496 423.0921762 379.1479568 351.0104736 11.48_342.2659m/z 3.075836498 11.46634818 28.40509406 18.47096427 22.49517438 28.5492285 35.86005341 38.08063648 33.77495343 26.59296362 41.49995938 21.25939864 0 20.25292936 12.89266702 3.454329287 17.31086323 19.20197458 24.60186593 24.73645052 34.61161734 21.63080268 18.16313093 49.20709972 88.18266177 59.89897192 46.68293202 80.02742805 35.35337976 11.16797835 70.02204988 7.136402162 27.16437126 33.54269327 9.781075023 6.966154814 9.587239608 20.18437236 15.59459679 30.5234947 3.771528763 11.66971498 14.1109866 16.99829444 49.23984729 2.623906013 16.96803439 33.79805841 9.19519965 0 15.06789098 6.745372082 0 2.430770397 16.93380669 19.49176118 19.56280589 28.35609732 21.94146204 16.04875888 37.1547336 48.36066918 24.44734799 29.40561269 26.0389273 15.48636975 13.4473405 13.22281783 10.07304452 13.51129157 11.48_756.1532m/z 660.0695387 526.2756439 725.5514872 627.7472746 628.653095 457.7784971 31.50864253 395.8288149 29.31010022 841.0506227 751.2220171 69.21055468 714.8409585 684.183509 703.4478455 502.2934194 491.0085584 571.4847023 705.0280915 557.1071489 722.7743885 435.2309855 675.680666 552.8237018 119.0780699 199.9833133 720.9830322 795.292787 716.7730844 381.8745954 13.75418663 380.9248228 597.88816 804.4118169 739.6906692 535.6907919 778.8136412 26.57449371 695.337963 799.8222666 822.5237473 723.787024 546.8160907 173.8313736 72.41525721 356.8772033 881.3117985 851.7100703 1076.07639 430.9640728 471.7963519 639.2480281 706.305535 416.9765911 761.9555845 568.4854874 546.7105602 551.9420271 516.4556649 420.0058912 584.3699031 545.6558287 624.909387 534.6108812 421.7387877 640.1126579 590.7654338 697.618101 593.4454623 545.9110312 11.50_605.1217m/z 300.6981655 230.3640102 365.7567302 299.5953502 280.8389867 222.7525986 22.95905641 204.5951393 8.133421315 364.8701271 359.4536619 29.06522643 330.1991555 345.5502801 287.5187813 214.6509708 213.1728094 252.9854854 320.3593104 239.6026619 289.603087 188.0370867 320.776376 255.7398125 57.01000755 87.39315478 334.9132403 321.2763004 323.4220907 185.9044145 0 160.0811984 279.7610594 368.6466855 374.6901998 283.4213293 351.5922218 0 330.7125926 333.1953148 388.4423913 327.3682318 247.4248301 96.52028297 61.33235844 158.0981759 441.0850349 396.7524673 480.8542322 163.6140604 226.2223262 304.2422521 317.6309972 189.8488844 339.8746051 253.5127541 247.3719016 271.2681891 218.4778617 191.3485964 263.7933325 255.3976096 279.3212319 205.4052338 187.5770853 271.2661252 265.4619914 314.3572356 257.2962134 250.1265886 11.50_605.3227m/z 497.6928777 387.2562971 580.3716274 411.9401372 468.0414331 344.8393312 40.37284154 278.8068085 33.03116607 583.8462352 540.2323054 67.48533252 542.1034412 487.1069873 482.2630546 345.8483086 64.87188093 414.414639 480.0843029 402.3358235 137.9764529 330.7589523 499.5766942 441.7124012 89.7814244 159.9016258 545.0141182 123.3016853 522.6870789 301.1985474 0 275.0526813 430.5939273 556.5416799 539.0539581 441.1266475 548.0957969 25.58344433 539.0597095 299.2346326 634.7281652 477.9107078 401.8281729 100.4745633 80.1785635 270.350318 707.9650603 615.0886142 746.9238481 258.9040537 343.112363 448.2715716 530.2757213 266.5373387 512.2161669 381.4658262 398.1942744 442.823094 386.7893813 265.8551299 383.4271774 376.6232743 483.6151691 383.0273946 295.7513584 409.3822896 439.4267885 550.4035657 438.9615033 436.2213855 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START Compound Quant m/z Retention time (min) Other ID Ret. Index 3.24_137.0484m/z 137.0483716 3.24 16.22_339.1870m/z 339.1869782 16.22 15.20_586.3126m/z 586.312601 15.20 0.74_261.0405m/z 261.0405246 0.74 1.40_168.0291n 169.0369467 1.40 0.91_607.0839n 608.0917321 0.91 16.52_693.4612m/z 693.4612396 16.52 17.32_410.2584m/z 410.2584125 17.32 17.10_447.3490m/z 447.3490437 17.10 2.14_132.1039m/z 132.1038539 2.14 15.86_522.5992m/z 522.5992016 15.86 10.81_913.4947m/z 913.4946953 10.81 9.15_765.3831m/z 765.3831061 9.15 4.15_276.1818m/z 276.1817558 4.15 6.18_879.6302m/z 879.6301977 6.18 10.52_857.6525m/z 857.6525404 10.52 1.88_123.0469m/z 123.0469246 1.88 1.40_390.9875m/z 390.987519 1.40 13.07_371.3043n 372.3120932 13.07 11.70_515.2924n 538.2818262 11.70 4.76_163.9794m/z 163.9793836 4.76 13.53_515.2922n 538.2819828 13.53 11.80_496.2754m/z 496.2753816 11.80 15.76_385.2699m/z 385.269904 15.76 17.85_295.1936m/z 295.1936167 17.85 17.37_702.5691n 703.5769635 17.37 16.22_288.1783n 321.2122919 16.22 17.94_321.2116m/z 321.2116076 17.94 2.59_218.1412m/z 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