#METABOLOMICS WORKBENCH sdhungana_20150626_9181731_mwtab.txt DATATRACK_ID:332 STUDY_ID:ST000220 ANALYSIS_ID:AN000326 PROJECT_ID:PR000050 VERSION 1 CREATED_ON 2016-09-17 #PROJECT PR:PROJECT_TITLE Small cell lung cancer metabolome PR:PROJECT_TYPE Metabolomic profiling comparison between small cell lung cancer (SCLC) and PR:PROJECT_TYPE cell lung cancer (NSCLC), to define novel biomarkers for therapy, diagnostics PR:PROJECT_TYPE early detection. PR:PROJECT_SUMMARY The goal of this pilot project is to comprehensively evaluate metabolic PR:PROJECT_SUMMARY of small cell lung cancer (SCLC) and couple with proteome level measurements of PR:PROJECT_SUMMARY kinase and other enzyme level expression data to provide insight into the PR:PROJECT_SUMMARY signaling networks that may be driving the pathogenesis of SCLC. Alterations in PR:PROJECT_SUMMARY metabolism are increasingly realized as an emerging area of research and PR:PROJECT_SUMMARY offers new therapeutic strategies. As part of ongoing studies, we are employing PR:PROJECT_SUMMARY chemical biology platform, activity-based protein profiling (ABPP), to study PR:PROJECT_SUMMARY SCLC proteome. ABPP uses chemical probes that are directed against the active PR:PROJECT_SUMMARY of enzymes to interrogate the functional state of enzymes in biological PR:PROJECT_SUMMARY We used ATP based probes to study differences in kinase and other ATP binding PR:PROJECT_SUMMARY between SCLC and non-small cell lung cancer (NSCLC). We used well curated lung PR:PROJECT_SUMMARY cell lines that facilitate functional analysis of key proteins and pathways. PR:PROJECT_SUMMARY our preliminary data strongly implicates hyperactivated metabolic pathways in PR:PROJECT_SUMMARY when compared to NSCLC cell lines. A strong signal of upregulated metabolic PR:PROJECT_SUMMARY and other proteins involved in glycolysis, pyruvate metabolism, and purine PR:PROJECT_SUMMARY have been identified through this approach. However, whether the alterations in PR:PROJECT_SUMMARY protein levels identified through this proteomic based approach corresponds to PR:PROJECT_SUMMARY levels of metabolites through metabolic pathways remains unclear. This new PR:PROJECT_SUMMARY will allow us to profile SCLC for alterations in metabolism that can be PR:PROJECT_SUMMARY to NSCLC. We will conduct metabolomics studies on our SCLC cell lines. PR:PROJECT_SUMMARY between the underlying alterations in metabolic kinases and other signaling PR:PROJECT_SUMMARY and mechanisms promoting the aggressive phenotype of these SCLC tumors remain PR:PROJECT_SUMMARY We will collaborate with the NIH Eastern Regional Comprehensive Metabolomics PR:PROJECT_SUMMARY Core at RTI International (RTI RCMRC) to enable metabolomic profiling and PR:PROJECT_SUMMARY of our existing cell lines and tumor tissues. PR:INSTITUTE H. Lee Moffitt Cancer Center & Research Institute PR:DEPARTMENT NCI-designated comprehensive cancer center PR:LAST_NAME Haura PR:FIRST_NAME Eric B. PR:ADDRESS 12902 Magnolia Drive, MRC 3 East PR:EMAIL eric.haura@moffitt.org PR:PHONE 813-745-6827 #STUDY ST:STUDY_TITLE Small cell lung cancer metabolome (part II) ST:STUDY_TYPE Comparison of normal, lung adenocarcinoma and SCLC tissue metabolomes ST:STUDY_SUMMARY In addition to the generation and analysis of metabolomics data on cell lines, ST:STUDY_SUMMARY of normal lung tissue, adenocarcinoma lung tissue and small cell lung carcinoma ST:STUDY_SUMMARY (seven samples/group) were processed and evaluated metabolite profile ST:STUDY_SUMMARY under the scope of the pilot and feasibility study. These data can be ST:STUDY_SUMMARY to the metabolite profiles defined in the SCLC and NSCLC cell lines and ST:STUDY_SUMMARY with the ABPP-determined metabolic kinases to identify distinct metabolic ST:STUDY_SUMMARY or biomarkers (?oncometabolites?) that distinguish small cell lung cancer from ST:STUDY_SUMMARY cell lung cancer. ST:INSTITUTE RTI International ST:DEPARTMENT Systems and Translational Sciences (STS) ST:LABORATORY RTI Eastern 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 3 ST:TOTAL_SUBJECTS 21 #SUBJECT SU:SUBJECT_TYPE Human tissue SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9096 SU:CELL_BIOSOURCE_OR_SUPPLIER Moffitt Cancer Center Tissue Core #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - SF-100109-227718 Histology Type Conformed - CAP:Adenocarcinoma, NOS SUBJECT_SAMPLE_FACTORS - SF-100109-231142 Histology Type Conformed - CAP:Adenocarcinoma, NOS SUBJECT_SAMPLE_FACTORS - SF-100109-239012 Histology Type Conformed - CAP:Adenocarcinoma, NOS SUBJECT_SAMPLE_FACTORS - SF-100109-244079 Histology Type Conformed - CAP:Adenocarcinoma, NOS SUBJECT_SAMPLE_FACTORS - SF-100109-255622 Histology Type Conformed - CAP:Adenocarcinoma, NOS SUBJECT_SAMPLE_FACTORS - SF-100109-259700 Histology Type Conformed - CAP:Adenocarcinoma, NOS SUBJECT_SAMPLE_FACTORS - SF-120831-00062 Histology Type Conformed - CAP:Adenocarcinoma, NOS SUBJECT_SAMPLE_FACTORS - SF-110121-00073 Histology Type Conformed - CAP:Combined small cell carcinoma SUBJECT_SAMPLE_FACTORS - SF-100109-114720 Histology Type Conformed - CAP:Normal SUBJECT_SAMPLE_FACTORS - SF-100109-121711 Histology Type Conformed - CAP:Normal SUBJECT_SAMPLE_FACTORS - SF-100109-124896 Histology Type Conformed - CAP:Normal SUBJECT_SAMPLE_FACTORS - SF-100109-124904 Histology Type Conformed - CAP:Normal SUBJECT_SAMPLE_FACTORS - SF-100109-130034 Histology Type Conformed - CAP:Normal SUBJECT_SAMPLE_FACTORS - SF-100109-169058 Histology Type Conformed - CAP:Normal SUBJECT_SAMPLE_FACTORS - SF-100109-199550 Histology Type Conformed - CAP:Normal SUBJECT_SAMPLE_FACTORS - SF-100109-146730 Histology Type Conformed - CAP:Small cell carcinoma SUBJECT_SAMPLE_FACTORS - SF-100109-142930 Histology Type Conformed - CAP:Small cell carcinoma, NOS SUBJECT_SAMPLE_FACTORS - SF-100109-199546 Histology Type Conformed - CAP:Small cell carcinoma, NOS SUBJECT_SAMPLE_FACTORS - SF-100109-225118 Histology Type Conformed - CAP:Small cell carcinoma, NOS SUBJECT_SAMPLE_FACTORS - SF-100109-252159 Histology Type Conformed - CAP:Small cell carcinoma, NOS SUBJECT_SAMPLE_FACTORS - SF-110908-00016 Histology Type Conformed - CAP:Small cell carcinoma, NOS #COLLECTION CO:COLLECTION_SUMMARY - CO:SAMPLE_TYPE tissue CO:COLLECTION_METHOD Snap frozen #TREATMENT TR:TREATMENT_SUMMARY - #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Pulverized tissue samples were incubated in 50:50 Acetonitrile:Water for 1 hr, SP:SAMPLEPREP_SUMMARY and centrifuged. Supernatants were transferred to new tubes along with SP:SAMPLEPREP_SUMMARY labled internal standard and samples were lyophilized to dryness. Dried samples SP:SAMPLEPREP_SUMMARY resuspended in 95:5 Water:Methanol and an aliquot was transferred to SP:SAMPLEPREP_SUMMARY vials forbroad spectrum metabolomics data analysis acquisition. SP:PROCESSING_METHOD Pulverization of frozen tissue (performed at Moffitt and supplied to RTI) SP:EXTRACTION_METHOD 50:50 Acetonitrile:Water 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 100.0 0.0 6 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 41935 AN:SOFTWARE_VERSION MassLynx 4.1 AN:OPERATOR_NAME Suraj Dhungana, Delisha Stewart AN:DETECTOR_TYPE TOF #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Waters Synapt G2 Si QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:CAPILLARY_TEMPERATURE 110 C MS:CAPILLARY_VOLTAGE 1.0 kV MS:COLLISION_ENERGY 4 MS:FRAGMENTATION_METHOD CID MS:HELIUM_FLOW 180 MS:IONIZATION ES- MS:MASS_ACCURACY 5 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/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 SF-100109-114720 SF-100109-121711 SF-100109-124896 SF-100109-124904 SF-100109-130034 SF-100109-169058 SF-100109-199550 SF-100109-231142 SF-100109-244079 SF-100109-227718 SF-120831-00062 SF-100109-255622 SF-100109-239012 SF-100109-259700 SF-100109-142930 SF-100109-146730 SF-100109-199546 SF-100109-225118 SF-100109-252159 SF-110121-00073 SF-110908-00016 Factors Histology Type Conformed - CAP:Normal Histology Type Conformed - CAP:Normal Histology Type Conformed - CAP:Normal Histology Type Conformed - CAP:Normal Histology Type Conformed - CAP:Normal Histology Type Conformed - CAP:Normal Histology Type Conformed - CAP:Normal Histology Type Conformed - CAP:Adenocarcinoma, NOS Histology Type Conformed - CAP:Adenocarcinoma, NOS Histology Type Conformed - CAP:Adenocarcinoma, NOS Histology Type Conformed - CAP:Adenocarcinoma, NOS Histology Type Conformed - CAP:Adenocarcinoma, NOS Histology Type Conformed - CAP:Adenocarcinoma, NOS Histology Type Conformed - CAP:Adenocarcinoma, NOS Histology Type Conformed - CAP:Small cell carcinoma, NOS Histology Type Conformed - CAP:Small cell carcinoma Histology Type Conformed - CAP:Small cell carcinoma, NOS Histology Type Conformed - CAP:Small cell carcinoma, 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257.1362383 761.4644343 595.7141831 574.6578712 222.4467263 1102.434925 618.4395665 503.3247761 249.5884052 62.69719712 74.57996637 550.6654651 0.72_466.1217m/z 232.4560682 573.5054062 270.3826533 917.7034036 472.868593 316.6096716 197.2272017 684.2109551 1074.428542 845.0091658 2677.668473 694.9296008 757.8980105 805.4367883 272.3857535 503.2383012 756.4050848 820.7943055 2831.157507 194.3636828 861.1699879 1.23_225.0484m/z 180.4902557 174.3465087 81.06933958 19.69491074 97.81984187 152.6557847 158.9897943 893.2363768 141.4585331 204.517571 144.1381601 90.00671601 234.8020496 466.009587 131.2384275 414.573591 2409.888974 404.9973202 1061.261002 142.0198535 91.75977616 0.99_617.9596m/z 2237.318881 1739.632778 2890.119566 1478.759736 1952.756724 1747.399506 3528.167404 82.68595652 1614.699683 3253.942013 281.3473644 2501.128281 2353.499907 1303.240353 2183.545526 1644.377101 7271.05999 8999.357338 2636.453968 3287.159426 3041.316829 6.06_677.2648m/z 799.7752192 954.2666153 863.2427126 847.0463938 965.199903 416.1793313 650.451045 672.1378146 488.4374091 161.2815873 757.0809258 328.2390379 445.9303232 224.9920863 692.2251409 464.2306528 330.240028 54.05305567 700.6103749 156.2297188 443.5698145 3.68_438.0743m/z 187.0585676 79.5857607 63.1803608 406.6655857 25.31199327 172.4946644 139.0109015 525.6414394 795.6822532 889.7824055 191.4992024 420.0397567 536.4554861 550.7139581 9.605206631 687.7962631 517.7240596 2263.919326 439.1992208 977.5584608 944.8944616 4.59_722.7073m/z 5778.00917 19.56154985 15.19137651 35.28907448 26.5301484 17.20352454 8.189141624 68.04070893 32.96444778 41.59463225 27.5411565 15.42334553 4153.375338 10.5835739 72.84809205 57.25813915 35.13833616 18.96840795 44.7125053 67.3661819 14.56464102 5.94_754.3266m/z 1395.487869 1710.291923 1893.607436 2099.648808 1876.722575 1140.445036 1621.429486 2918.278819 2275.877056 1332.525004 3866.426496 2353.209724 2701.51849 2625.666844 2876.934166 3145.66017 1929.548342 2688.942797 1042.119673 3643.40915 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446.7138092 1149.106073 547.1732879 572.4201687 1130.641611 1522.364004 589.5270024 560.9786791 543.9168002 402.010734 419.518897 490.5105265 14.44_319.2278m/z 4037.742053 4144.987507 3672.268089 4044.362716 2654.814654 5118.798763 2978.307416 5378.726439 6332.100232 9542.972886 6165.027128 9117.433691 6529.436786 4270.195492 2451.30852 3610.399746 5523.958223 12051.82138 40577.7375 32737.41162 7751.699329 6.75_848.8328m/z 84.88538993 307.9848027 355.9923855 417.7079468 414.9374248 339.3067938 144.0196032 1711.824546 477.9804628 342.9716573 560.0211895 223.1194097 240.4017835 304.92075 689.5352086 135.6330564 145.6532366 82.91669853 39.87830258 0 182.8440129 2.69_267.0729m/z 260341.6166 322253.9316 272321.7153 192365.5108 260642.3714 316818.8168 339589.1298 311265.7109 306925.825 457330.8803 325395.1224 254086.4577 334650.5728 401556.1374 340882.3128 214068.5774 509504.2525 414311.5146 425305.463 440193.7563 317430.3451 8.40_733.8218m/z 545.5007735 722.0450984 775.0427831 902.8448851 866.5610649 487.2210036 420.2593977 2157.437493 967.4204265 1074.421336 989.5242772 384.0090884 379.6189057 1482.894706 650.805252 504.8150339 863.266978 522.9218788 373.0255671 229.3183102 268.9086668 2.30_525.2654m/z 447.4599106 251.2680711 507.2993265 589.6637046 667.2478287 527.2071029 436.367549 588.0236358 262.3044687 168.5482684 259.5116354 252.4472846 196.6847429 151.3274071 259.2662781 372.802247 235.0720462 57.97201439 0 73.00319628 204.1397848 5.99_455.0967m/z 1729.431509 2404.719554 959.3920525 695.12729 1783.627484 1852.257859 2218.880481 411.5021855 855.5148347 1749.006517 396.2279231 876.3093597 1289.153371 662.6200817 599.7310248 649.1754067 1163.968138 1663.113807 1237.742125 1346.459423 1343.929856 7.49_679.3297m/z 506.4709438 400.6337779 576.8336715 768.3012795 684.0044933 383.0165361 443.2179195 807.0865346 446.7223898 359.3966383 681.5846503 480.9138645 9868.602472 388.5849895 1332.603244 419.399995 181.7151454 88.00006799 505.1216513 54.62180236 239.2635417 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278.3793035 495.7816293 363.6145249 426.7223595 589.2858861 304.5832295 3.42_500.5614m/z 489.1307409 307.0412572 346.5376683 964.8890175 133.2080899 365.9848698 407.2049376 1915.731245 1574.806446 1873.4691 679.4197707 1014.948107 1583.298583 2107.256178 34.72647943 1207.024831 1875.530643 4527.528786 1035.187449 2587.871931 2612.702946 14.95_793.5021m/z 18025.76291 9959.832619 20054.4416 11979.87638 13666.28893 10686.66566 10767.71188 15391.81174 9411.028376 25149.27755 10224.04635 32168.63156 17851.7397 23722.79339 22404.49875 13292.19273 35996.56955 22057.86564 42831.53645 46910.02297 14128.17587 9.46_833.9019m/z 819.0702073 1382.113664 1572.166434 864.6638941 1096.379031 742.0727715 452.0637125 1301.289598 674.3909632 824.7995976 377.2025502 405.8364327 521.592156 421.521182 1101.75663 772.1684231 500.3552322 410.2630804 255.0226868 218.130562 504.3368346 3.25_466.1821m/z 89.24258459 205.8807491 110.4369728 538.8984375 153.432424 190.7704881 282.5337216 462.8411679 451.7905165 963.8005332 373.2632764 193.822611 294.3418765 446.2037068 137.4713322 733.1698061 353.0509877 209.8213992 789.3420826 319.2124948 423.4061674 0.78_544.2831m/z 306.9250828 188.7735315 163.7618209 409.7331584 408.2647265 298.8557779 424.6805084 98.5345411 133.2510906 7.002139855 151.6058661 202.4031121 295.3701233 50.48372079 187.6414099 260.644575 364.1327249 128.3651469 31.93520778 147.5333347 113.5552784 9.80_779.8415m/z 414.2575076 539.2282379 401.514303 199.4125856 577.5296841 601.9644892 553.0535633 54.87427846 219.4790242 1479.635225 92.12975159 283.8369075 268.1595135 158.2576059 1229.745275 469.2820929 665.9671961 501.5515231 944.0755057 171.4450043 808.414905 8.79_715.7474m/z 1358.354789 1155.895148 731.3050861 803.3851311 1564.682237 800.9031061 730.1461301 571.7168528 552.9868009 969.2398604 297.1919762 1032.512073 1140.537046 250.6064979 950.0888669 1082.572236 1169.282172 786.9358364 815.2394358 1698.687092 875.0563172 6.65_794.8294m/z 1929.852376 2030.189605 1491.231784 1576.15171 2584.384639 1815.912288 2301.286535 1376.853323 1514.021062 1365.010067 1297.7928 1575.729974 1035.642005 1139.152678 1717.717544 1163.305773 1456.188475 859.4198645 3372.137969 1213.095561 1371.969895 6.63_989.0080m/z 782.3543938 866.4344068 184.5181699 1395.445258 873.9952684 578.6832031 1361.367539 836.5560726 1459.787379 896.8166184 2137.623995 1227.356753 878.0580344 2195.718726 1181.542835 720.4279866 1531.285317 467.5851371 98.00237377 71.44494827 434.8843898 1.84_129.0421n 32914.10479 54286.40764 31784.70909 32700.65134 40773.44254 46336.31223 55822.13439 67577.49255 49108.84885 29663.54366 41035.02309 30918.71028 26943.49412 101449.9502 32046.71651 41627.43006 104879.678 85639.91963 142477.4044 60736.8691 106672.3012 1.38_92.0250m/z 2593.893091 2665.896598 2220.524782 1562.53677 1919.556292 2672.562499 2294.567568 2702.986328 2498.842068 3750.102249 2281.952244 2193.48161 3364.076401 2518.8748 2353.792348 1728.182896 3585.159942 4363.575627 3093.302527 5168.77136 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3419.794293 3160.778866 2020.457502 1621.354187 2121.474816 1954.488904 2172.064987 6065.141675 2046.694821 2118.858784 3183.013194 1094.509521 2624.791026 3634.932834 1672.386506 10690.64461 859.9191302 2550.40244 10.94_908.9086m/z 1333.577291 865.8464254 779.5355984 1381.464306 936.4984002 969.5060712 1348.289636 2471.825405 1944.744986 2553.813255 3269.300646 208.6338994 159.9655984 1758.19292 724.3247382 476.6597435 3472.637355 1418.894228 1492.325005 126.5572264 2906.886584 0.77_451.1036m/z 609.6181971 1094.432087 392.5997208 830.6280139 627.9498472 444.2787358 329.6753674 355.179753 414.514222 341.5332853 1251.653048 670.1360143 698.94997 528.0764196 406.9497938 608.4281411 778.6540215 449.1352425 1297.601028 219.5856967 644.3855616 0.73_257.0982n 680.1568258 782.0384968 1069.085162 938.6991166 954.9910787 1018.246486 769.1866362 580.5755014 904.7273807 1505.282936 833.2658401 663.187734 1387.679983 825.6018676 491.0008003 586.3254339 904.520936 1306.96413 718.473669 2626.464788 720.3041904 6.06_798.4104m/z 520.1253865 608.9397288 828.5939418 490.1634079 721.635278 463.1637208 422.5177992 1392.032598 558.399786 473.1766374 648.7745813 397.6512658 545.9740338 326.6268801 1182.718528 620.3281422 510.907118 349.5226628 641.6100412 170.4030303 927.8957036 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START Compound Quant m/z Ret. Index Other ID Spectra Kegg PubChem Pool_All_01 Pool_All_02 Pool_All_03 Pool_All_04 7.30_624.8094m/z 624.8093704 7.2965 2785.143271 2798.180673 2643.786458 2707.693155 7.30_572.7867m/z 572.7867066 7.2965 363.7040065 355.1029462 301.1398221 376.6775978 1.07_734.0501m/z 734.050149 1.07385 198.1588278 179.1040429 207.2914622 180.5014588 0.70_585.0737m/z 585.0736861 0.699033333 5832.515241 5904.491483 6047.039791 6029.561646 1.33_645.0622n 644.0214634 1.32745 15709.84914 14974.94564 14571.50521 14709.60127 0.87_331.0282m/z 331.028192 0.8681 465.4970386 477.1568313 472.1785187 574.4506156 0.89_990.0478m/z 990.0478253 0.885016667 2955.201402 3114.773746 3023.305862 3340.740665 0.75_606.0743m/z 606.0743103 0.74975 1279407.127 1290202.479 1286869.745 1233211.991 8.06_608.2525m/z 608.2524597 8.063033333 765.5907782 788.9977652 759.5286452 754.6974277 5.04_568.2611m/z 568.2610513 5.036233333 904.9976382 921.6436344 919.4442541 894.2533935 1.23_935.1387m/z 935.1387199 1.226016667 3238.109999 3130.175827 3149.74938 3112.142968 0.67_385.1122m/z 385.1122039 0.665216667 143.8515438 146.1352486 144.0860006 152.8079423 1.28_796.0721m/z 796.0721254 1.276733333 1636.537419 1582.841532 1492.730384 1511.895225 1.09_991.1005m/z 991.10045 1.090766667 1838.11321 1778.508089 1786.876147 1700.350679 1.14_953.1346m/z 953.1346499 1.141483333 1502.742896 1482.325545 1456.922844 1384.309611 2.77_376.0646m/z 376.0646178 2.773316667 247.2423743 277.6340027 256.4779142 253.8244091 1.34_628.0557m/z 628.0557247 1.344366667 42728.99095 40974.16211 39732.07611 39711.08763 1.31_658.9853m/z 658.9853131 1.31055 12878.99859 12359.41414 11361.89641 11677.38443 1.28_812.0411m/z 812.0411019 1.276733333 1101.822253 1055.100065 1025.623963 1108.620539 0.72_428.0258m/z 428.0258139 0.71595 7114.756484 7026.665176 7326.925433 7017.843548 0.75_628.0558m/z 628.0558099 0.74975 67802.09718 69094.88739 71244.19762 71489.00608 0.73_644.0277m/z 644.0277438 0.73285 29536.28579 29866.80447 30480.30824 30814.36381 0.63_751.0930m/z 751.093007 0.631416667 380.4752594 369.7623001 374.5423365 396.7711637 0.63_271.0594m/z 271.0594126 0.631416667 155.45806 130.004293 151.453667 124.9683256 2.11_658.9863m/z 658.9863115 2.1109 6292.934957 6146.263969 6086.156981 5982.504123 0.63_735.1015m/z 735.1014562 0.631416667 419.6234365 402.0143129 410.9633498 428.9220873 0.90_826.0610m/z 826.0609579 0.901916667 969.1520226 957.2204909 999.5415581 1434.848425 0.90_115.0025m/z 115.0025373 0.901916667 5068.889854 5142.666129 5162.448194 6997.740762 0.65_259.9404m/z 259.9403879 0.648316667 718.4344455 725.5368507 714.2825376 748.0765614 0.75_282.0372m/z 282.0371694 0.74975 4611.531253 4667.194438 4852.881207 5059.728084 0.72_487.0964m/z 487.0964196 0.71595 1419.296341 1347.529796 1471.183484 1341.167054 6.55_725.8203m/z 725.8202951 6.549533333 828.1560142 835.2927637 744.9345481 795.0657566 0.68_201.9662m/z 201.966234 0.682133333 148.2765148 165.744444 161.2372815 163.8843008 10.44_288.7931m/z 288.7930742 10.4443 563.1409019 628.7292454 530.7637221 552.5426899 0.63_838.1322m/z 838.1321724 0.631416667 370.8902152 363.719386 378.6786385 376.9719792 0.70_473.0836m/z 473.0835827 0.699033333 16710.30736 16632.91088 16971.60203 16726.17583 0.87_501.0135m/z 501.013462 0.8681 921.813837 899.6559431 949.6677808 936.5914787 1.12_150.9793m/z 150.9792599 1.124566667 1259.387102 1272.782302 1309.891254 1359.018456 0.89_968.0592m/z 968.0592015 0.885016667 3355.477315 3356.412241 3328.025062 3654.569591 0.89_974.0763m/z 974.0762569 0.885016667 3375.638123 3381.89091 3445.939212 3665.762409 1.14_731.0770m/z 731.0770195 1.141483333 5769.154797 5646.558389 5702.951304 5860.309525 0.72_523.0742m/z 523.0742312 0.71595 2475.567319 2392.482267 2447.547346 2410.798224 11.52_131.1054m/z 131.1054469 11.51516667 123.103276 206.5956196 210.199833 111.8041831 0.92_842.0394m/z 842.0394099 0.918816667 1662.597934 1561.96784 1550.990192 2115.204902 1.00_658.9861m/z 658.9861017 1.003366667 11820.769 11683.85268 11389.38888 11282.80139 0.89_345.0096m/z 345.0096119 0.885016667 2194.453521 2117.083337 2179.001064 2246.54227 0.72_495.0634m/z 495.063376 0.71595 2321.549709 2328.136249 2344.326966 2429.099479 0.63_221.9830m/z 221.9830268 0.631416667 1280.063978 1312.574096 1268.757957 1277.864456 0.70_561.0353m/z 561.0353027 0.699033333 1717.084984 1689.18581 1717.159962 1710.919632 0.90_280.0211m/z 280.0211085 0.901916667 3463.695607 3487.330029 3487.302779 3497.121996 0.70_634.0933m/z 634.0933374 0.699033333 804.3060403 752.2810862 785.8715893 839.7532512 1.18_983.1866m/z 983.1866311 1.1753 1530.246228 1408.015142 1471.860243 1486.135392 0.89_323.0285m/z 323.0284972 0.885016667 89446.67472 91853.90334 92412.00183 94456.05873 0.63_713.1255m/z 713.1254621 0.631416667 320.8504111 319.9354714 339.1524423 339.8114423 0.82_778.0417m/z 778.0416547 0.817383333 1518.726617 1475.232183 1466.976829 1514.022049 9.83_797.9050m/z 797.9049595 9.829933333 617.0410591 608.0355188 708.4946496 603.6892027 0.95_192.9889m/z 192.9889372 0.952633333 973.1873762 954.1791881 963.577212 940.6114266 0.70_511.0383m/z 511.0383447 0.699033333 1047.864561 1058.960519 1061.758092 1055.639936 1.26_568.0254m/z 568.025395 1.259833333 1197.231839 1119.316171 1139.497273 1225.727246 0.75_666.0155m/z 666.0155383 0.74975 2241.117248 2317.991574 2217.32423 2302.638536 0.89_669.0448m/z 669.0448332 0.885016667 2526.230315 2437.618992 2542.65136 2625.550832 0.70_933.1502m/z 933.1502138 0.699033333 711.9072203 744.6955832 802.1049875 826.7127816 6.43_697.8347m/z 697.8346604 6.428316667 427.1354169 457.4445937 420.3725778 417.2128654 0.65_267.0698m/z 267.0697876 0.648316667 486.3329869 464.6269707 496.0531926 515.918705 7.30_587.7935m/z 587.7934946 7.2965 464.4253806 430.5880329 448.1602522 460.9441263 0.63_595.0597m/z 595.0597384 0.631416667 278.3729128 304.0782407 274.5305627 284.9236536 9.53_998.4348m/z 998.434797 9.5256 3897.610885 3938.033099 3798.849363 4062.533197 0.82_800.0311m/z 800.0310657 0.817383333 2481.612995 2488.083399 2353.581242 2614.025383 3.10_473.2001m/z 473.2001341 3.0974 1122.926153 1122.143622 1131.185099 989.276714 0.70_612.1132m/z 612.1131874 0.699033333 2268.943979 2281.946485 2261.961437 2341.061289 0.75_888.0946m/z 888.0945549 0.74975 2240.294309 2180.85753 2265.235815 2242.816213 3.27_768.4101m/z 768.4101088 3.266466667 380.6469308 362.7359802 373.29616 389.573665 0.89_78.9588m/z 78.95879609 0.885016667 2651.700029 2698.198949 2727.938478 2746.73652 3.30_900.8901m/z 900.8901253 3.300283333 578.1159019 558.0459722 535.0327358 577.2360927 0.92_389.0063m/z 389.0062721 0.918816667 387.9614355 387.7362101 384.2677514 716.0265708 0.65_333.0579m/z 333.0578617 0.648316667 2247.445958 2232.434234 2238.391748 2244.648034 0.95_302.0032m/z 302.0032107 0.952633333 577.3941378 560.3482866 572.3577172 574.3653855 1.12_773.0777m/z 773.0777374 1.124566667 2361.686929 2394.91404 2304.023058 2395.153349 3.10_365.1340m/z 365.1339611 3.0974 3307.78765 3345.06781 3341.59475 3286.15428 1.18_363.0462n 362.0504239 1.1753 82089.67039 83228.7455 84416.28563 82030.48296 0.90_175.0237m/z 175.0237298 0.901916667 11907.46448 12045.94212 12127.49448 17972.91092 0.65_352.8596m/z 352.8596179 0.648316667 283.1179335 263.8846221 272.8652214 286.0835432 0.73_726.0264m/z 726.0264275 0.73285 5335.986595 5313.561025 5306.902964 5454.445748 1.12_346.0552m/z 346.0552486 1.124566667 317242.7401 324812.4512 327646.1271 318716.7491 0.63_762.1346m/z 762.1345631 0.631416667 366.1213514 345.5790339 357.2005304 402.7716802 9.83_798.4049m/z 798.4049481 9.829933333 455.935179 498.6742834 482.4968211 450.9549809 0.63_686.0873m/z 686.0873165 0.631416667 436.5715186 451.3821057 434.4886327 433.843281 0.92_87.0082m/z 87.00817886 0.918816667 1823.04453 1849.420946 1829.772171 2837.427316 1.21_708.0744n 707.0703584 1.2091 3922.972596 3909.503134 3914.63727 4059.701575 0.73_763.9860m/z 763.9860473 0.73285 5059.452491 4942.653762 5243.116215 5517.662254 1.12_821.0948m/z 821.094833 1.124566667 897.6039692 843.1865178 850.7208798 909.7760305 1.19_977.1992n 976.2161645 1.1922 5953.741194 5727.510473 5757.130617 5980.496581 1.11_976.1815m/z 976.181492 1.107666667 510.6911621 514.3175091 543.2580267 577.4844092 1.12_746.0291m/z 746.0291372 1.124566667 3884.190484 3876.395492 4014.051408 3881.524432 0.92_537.0112m/z 537.0111647 0.918816667 1534.558818 1533.76299 1525.579319 2029.056303 0.63_140.0109m/z 140.0109106 0.631416667 1721.017108 1707.728726 1732.105803 1739.050416 1.12_670.0948m/z 670.0948115 1.124566667 602.8318874 588.5210589 615.1547873 660.9243898 1.19_913.1520m/z 913.1519766 1.1922 1097.315564 1070.441257 1040.693105 952.2039576 0.73_779.9760m/z 779.9760447 0.73285 1852.382124 1882.435262 1901.223298 1922.808365 0.73_742.0011m/z 742.0010742 0.73285 3198.266635 3161.441615 3281.505404 3373.300043 0.77_429.0564m/z 429.0563612 0.766666667 4272.228493 4232.318297 4247.048424 4355.209686 3.10_418.0754m/z 418.075359 3.0974 830.9686978 808.078351 846.3753874 868.0451447 1.12_445.9839m/z 445.9839448 1.124566667 1591.054418 1652.844491 1648.15492 1662.395305 1.12_444.0196m/z 444.0195927 1.124566667 2777.759271 2710.410522 2653.898817 2667.689702 3.30_889.8996m/z 889.8995828 3.300283333 1724.601795 1698.419082 1655.873028 1721.43337 7.31_594.7914m/z 594.7913727 7.3134 406.937048 440.9555452 398.5276721 409.9653374 1.14_653.1377m/z 653.1377276 1.141483333 26253.33083 25627.06078 26230.72018 26493.02913 1.12_715.1007m/z 715.1007128 1.124566667 11132.79659 11086.47066 11503.86845 11125.36384 0.99_666.0107m/z 666.0107198 0.98645 1057.628892 1096.875258 1079.432641 957.4183717 3.61_470.2246m/z 470.224649 3.607466667 383.1198959 392.7708742 357.872573 384.0480651 3.10_383.1066n 364.0887533 3.0974 6155.296874 6240.919234 6406.724884 6353.275834 0.90_543.0226m/z 543.0226454 0.901916667 743.3611856 738.9092586 725.547074 964.572194 1.60_330.0588m/z 330.058778 1.600833333 681.0332731 716.7865957 698.7291075 736.2617209 0.82_816.0126m/z 816.0126481 0.817383333 1661.001559 1629.852357 1585.713625 1780.786542 0.89_347.0003m/z 347.0003485 0.885016667 191.7818967 203.6646539 203.6468461 366.8510608 7.30_609.8074m/z 609.8074307 7.2965 1079.201224 1033.768598 1085.236871 967.7007512 1.72_572.0782m/z 572.0782302 1.719166667 978.481876 907.3256829 942.4179476 595.1623721 0.68_524.9987m/z 524.9987328 0.682133333 985.7959288 951.0913745 958.2772939 928.6939218 0.92_373.0377m/z 373.0377234 0.918816667 1068.332201 1083.530871 1071.977052 2112.677873 0.72_416.0259m/z 416.0259401 0.71595 657.8582251 632.2559169 622.1597746 589.0844492 0.63_626.0665m/z 626.0665322 0.631416667 349.2676662 333.8402222 362.3644717 361.8977765 4.92_940.9020m/z 940.9020127 4.915016667 450.3710057 443.3436657 422.3384318 463.3565137 1.55_160.0604m/z 160.0604353 1.5501 349.67059 312.9924514 339.6041939 357.3394931 0.92_820.0482m/z 820.0481669 0.918816667 2593.452704 2606.413647 2542.206164 3292.882274 0.75_384.9840m/z 384.98402 0.74975 2008.208954 2099.826911 2202.961434 2363.329134 0.63_682.1138m/z 682.1137945 0.631416667 284.3279597 282.055315 277.0015644 252.2822901 9.85_750.8860m/z 750.8859645 9.846833333 307.4591761 341.4653152 366.4522909 326.7166453 0.89_685.0114m/z 685.0114376 0.885016667 3715.793067 3724.34585 3511.364279 3660.326431 1.14_811.0417m/z 811.0416671 1.141483333 630.9040861 655.3409044 678.5318992 675.7497821 13.20_215.1643m/z 215.1643287 13.19751667 307.8468175 298.1741764 297.9935467 293.7774236 0.63_655.0800m/z 655.0799563 0.631416667 337.8162808 324.2311584 319.2415166 305.6280149 0.63_249.0197m/z 249.0196728 0.631416667 1173.755511 1165.803174 1117.818528 1159.27704 0.97_482.0976m/z 482.0976252 0.96955 300.2866657 264.5203481 307.8905081 431.4691465 6.01_552.7744m/z 552.7743865 6.00565 281.5598932 264.753289 246.7989593 255.3156503 0.89_952.1008m/z 952.1007816 0.885016667 4879.13834 4952.491872 5003.433989 5334.551879 1.11_115.0192m/z 115.0191942 1.107666667 1016.090903 981.4191311 992.4000549 1014.082907 0.65_195.9524n 176.9345277 0.648316667 2154.286126 2144.586912 2100.621076 2161.638429 0.92_624.0315m/z 624.0314874 0.918816667 1930.777616 1985.305075 1896.759897 2412.998339 1.65_502.0253m/z 502.0253208 1.65155 421.2525645 414.1008342 411.7649991 405.8704244 0.89_422.0115n 402.9936455 0.885016667 6302.684427 6504.946155 6736.034654 7333.3282 3.10_484.0480m/z 484.0480457 3.0974 15323.085 15487.39394 15700.60835 15575.00986 0.90_521.0403m/z 521.0402736 0.901916667 2519.854923 2564.869062 2534.504967 3587.751843 0.92_654.9720m/z 654.9720369 0.918816667 3729.568962 3877.450287 3835.749742 4305.670083 0.63_530.0615m/z 530.0615257 0.631416667 159.9722998 173.0850215 164.7062035 158.6400019 0.63_579.0828m/z 579.0828138 0.631416667 320.3825116 332.1853065 348.4365505 320.1755819 0.65_216.9271m/z 216.927093 0.648316667 1028.187432 1045.232614 1047.853321 1060.453422 0.67_399.0946m/z 399.0945546 0.665216667 3692.18754 3860.431992 3763.645521 3929.525359 0.63_557.1014m/z 557.1013849 0.631416667 175.6994986 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