#METABOLOMICS WORKBENCH sdhungana_20150626_9181731_mwtab.txt DATATRACK_ID:332 STUDY_ID:ST000220 ANALYSIS_ID:AN000325 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 POSITIVE 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/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 SF-100109-114720 SF-100109-121711 SF-100109-124896 SF-100109-124904 SF-100109-130034 SF-100109-169058 SF-100109-199550 SF-100109-227718 SF-100109-231142 SF-100109-239012 SF-100109-244079 SF-100109-255622 SF-100109-259700 SF-120831-00062 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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1700.920765 1827.769222 1322.216997 2008.918306 1642.507045 2511.723723 2928.846412 2626.981125 3534.222661 1895.996067 0.92_148.0597m/z 4744.720625 6114.321316 8494.925627 6853.628044 6669.586467 5558.7098 4769.894649 10022.70936 3154.631914 9580.292936 5891.659842 6001.05693 7476.491166 4438.129146 3101.94621 4144.908807 9906.867391 11323.691 6406.284255 13175.6493 5796.45744 3.74_454.8951m/z 1495.276467 1006.340969 1665.305634 1425.104029 1748.411442 1137.808045 1714.698648 705.751591 1201.321956 2028.412057 786.1556408 2192.207441 637.3402948 1109.647482 1875.26667 2559.45584 1286.296438 1388.852224 214.2147235 1222.559684 1977.593308 0.73_298.0531m/z 13636.88451 16064.57312 13425.57109 16461.24927 9738.850596 11186.69652 9034.230184 14454.5925 11927.90063 28177.16318 6344.882981 14132.73594 11820.64472 11288.72978 6050.455529 13303.44131 10852.71616 15293.96086 5896.495554 21020.15253 11317.98805 4.03_265.0243m/z 1491.77449 981.4612574 2256.711869 415.1996806 1201.449937 84.34350261 1387.298655 2156.369411 2046.826719 613.0243853 619.8552816 113.4145453 35.10459212 3071.405704 606.1331576 664.0829706 1515.634236 325.9862011 211.155485 267.8469971 1038.145027 12.23_412.3048m/z 1230.242003 6041.840249 1180.382179 5811.353246 1959.868223 2424.433748 2967.40097 5168.863894 1069.554478 3689.564215 2715.144733 3993.784784 2056.126501 6058.846678 1635.051407 2322.719991 2741.850385 2901.2065 1849.229308 2395.374844 4509.949977 0.90_146.0263m/z 1942.300208 3526.319008 6875.52763 2770.808486 6887.351078 4775.158248 5352.79397 11691.66487 4406.383208 5964.827804 4841.208287 5881.201084 4390.143329 1845.782406 8860.85931 7500.410596 1964.694523 8377.9854 11302.01355 2362.04918 4348.570959 14.66_282.1012n 7476.827319 4351.352438 3642.070362 17333.88504 3224.62958 25165.7229 5192.77323 14658.285 4340.390141 4500.155748 3774.457996 8063.574236 7823.553023 4346.009801 3353.853079 4682.81388 4410.156181 8317.454989 7321.0061 7939.150536 6644.33028 2.43_302.6662m/z 786.4097225 698.3368983 479.7229117 1066.281763 1129.27078 562.2849341 993.0717751 495.5821942 1380.84126 888.7102144 1486.932286 823.1056464 894.669102 1159.096679 1511.792494 1478.095601 1300.852851 1188.202586 198.5982078 408.8672905 1829.104728 14.59_398.2950m/z 9180.462889 11705.85247 11567.50021 8268.186446 9326.671585 9824.27749 9587.346223 19870.24085 7654.282135 15220.19244 8883.380291 8442.061164 4098.568303 4347.68742 3031.572797 9877.773792 12794.51865 17987.57761 10165.22813 10274.08563 11694.33989 1.04_168.1009m/z 1045.04513 1282.883485 453.3896511 452.9415665 797.3015788 711.5380813 1034.260151 1200.143169 497.5695157 346.515456 368.543876 1385.1545 5704.375448 785.5735609 934.8461242 626.7392044 1107.705268 1767.5821 1420.546766 680.3027463 910.7236224 4.49_455.8930m/z 422.9602902 580.5971004 407.6239008 781.091818 1161.044316 672.228818 633.608265 202.3127447 1347.950073 580.4283623 526.6771469 1133.7683 760.4933341 1047.661526 4794.146967 938.7810074 425.6229369 690.9948477 589.5538221 458.6080061 402.8027006 3.69_449.2126m/z 3685.487824 3464.51073 3446.066482 6149.643003 4733.370684 3674.154176 5732.412504 3140.458237 5774.341319 4766.12984 5879.799393 4543.51235 3311.424644 4361.713224 4563.739978 7018.043124 4589.884883 3520.958393 3589.770756 2658.829844 6104.253617 14.95_415.2974m/z 6019.276155 7850.371422 2386.707992 4119.676318 1879.801674 1872.008983 1949.999516 4673.606583 2161.300926 4700.838156 2351.799592 2134.766175 4719.625391 1878.142588 2795.347385 2605.890411 3261.484866 3768.933003 3640.903645 4880.704706 2793.048792 4.49_473.2557m/z 5036.58738 4761.835246 4878.116288 5902.902832 6530.605394 4204.445668 4997.491489 2288.826917 2754.930029 3919.188827 6335.746264 6973.782668 5690.104092 12712.8763 2567.720339 8499.644838 5161.893199 5126.722081 2497.429344 24657.6932 8404.546985 4.88_472.8960m/z 973.0742725 1017.055483 729.2221901 1021.240776 1313.143634 913.0002266 685.2795747 676.1029438 1179.432747 1305.336143 980.8997514 1070.40499 818.798387 1523.977454 2241.049676 1587.964546 1114.222096 810.5280243 319.4985328 324.9863243 1292.658634 0.87_353.5927m/z 2395.321988 4459.787695 1213.894765 2161.855738 2129.742369 1223.101097 1028.330901 706.5702137 1269.819838 1670.245361 1462.288109 1762.570296 1481.157047 5038.020405 1502.251265 1823.7879 2777.110476 1159.832473 4778.505772 658.9265441 1563.870384 13.52_490.3504m/z 901.6928216 3190.924603 3245.255009 7197.363504 2484.1264 983.0176184 2563.571373 2412.506626 894.3249548 1822.14106 1498.606004 10036.56616 1421.609994 6034.497955 832.7349353 1720.48741 1089.900379 4241.868666 2061.082181 2527.293651 6003.530516 4.59_124.0495m/z 703.053934 1645.481276 950.5133661 741.8050385 816.2960292 327.364885 1942.612472 2187.292912 949.5384968 688.1663715 1149.68533 302.3033049 504.24992 1094.499125 820.9291138 633.509105 2270.153328 968.9702748 734.1613173 970.3437777 1034.057963 1.09_144.1014m/z 5420.187966 8278.208643 5425.282444 5706.760872 5781.260699 6272.218771 6028.448999 8050.585274 3687.977898 5740.423175 4425.077619 5738.719682 6536.607426 8860.042367 2246.861414 4133.789853 4418.661132 8348.779146 6857.103913 11325.18754 6839.766113 13.11_313.2264m/z 892.6346941 1955.068893 1066.17822 2041.501217 1117.950115 1502.861392 1486.80059 3518.249779 1370.451772 726.868513 1599.536751 884.7717229 1329.170112 2041.7933 762.7824327 1227.265732 1544.947761 1543.01952 1047.823295 1562.354845 1664.690877 3.56_468.5830m/z 1013.474309 796.8006083 450.4247233 659.5100919 1340.218606 712.1496789 1328.80737 455.055032 909.8956829 1217.093719 723.4375002 758.6154323 356.3549368 897.4049019 1618.388231 1834.823003 1280.812193 914.0518683 19.90624014 473.1944099 1682.829937 13.27_464.3341m/z 1243.270785 3649.933126 991.5401901 3723.74473 1793.453908 2826.087319 2843.131509 2919.934743 952.3870453 1843.176795 2625.582 1610.955584 1216.331097 8640.073213 615.0658344 1097.191805 2002.970984 5226.536359 1417.378106 1494.742137 4925.210361 0.73_427.0962m/z 29718.92359 37590.35147 28740.86041 41119.62467 21033.61602 22803.7383 18547.21574 29225.92503 26460.79786 69284.32532 11014.01688 33352.89671 24868.91141 25435.7695 11783.50604 31529.94198 22185.55861 34262.8241 17434.26004 47212.0838 24843.63891 1.09_145.0494m/z 29086.24493 53230.00163 30918.0057 31927.84197 35324.55838 37571.76855 37393.52303 52780.70786 22642.17873 35626.82616 24888.60407 34304.40884 50193.55454 57915.00951 19920.78552 25154.63672 27482.5821 53354.78766 43811.93561 71454.78413 45806.57242 0.92_188.1271m/z 11720.2739 9606.712393 8385.920742 7476.346821 10726.62617 8465.292149 6353.165498 13512.04261 4480.056909 12300.84393 7516.324882 12223.00197 8786.379727 6657.926987 5286.204095 6020.992947 5121.313026 16263.38908 14575.19124 11011.9133 11295.07581 4.02_477.2159m/z 2079.009001 1817.826564 1453.851302 2619.693207 2570.626435 1998.82688 2741.907358 1276.299544 1921.1363 2367.85855 2479.935138 2361.911464 1552.452851 2935.834981 3487.44733 3180.066144 2246.143613 1953.145939 1081.578856 1411.41383 2823.195804 1.85_200.1276m/z 3523.992013 5213.775379 2968.180597 1987.519506 5040.182414 3686.829481 5990.206613 4203.249725 2304.064527 2380.843431 1363.656418 5032.774802 16727.35546 1929.803435 2494.560768 3120.056808 3784.366567 5416.465297 5946.942866 2050.280098 6158.071967 14.47_372.2856n 117673.0559 155140.6043 172146.7491 111886.5698 121928.5513 139205.3899 126723.6157 300273.5309 113154.8353 191688.6456 132012.0222 130894.6304 86876.45602 78747.72704 50304.71569 140109.5774 180544.7228 261214.1478 166117.2135 133910.2183 188902.3256 1.09_60.0807m/z 1845.68504 3037.295606 1873.9012 1943.151406 2159.637434 2146.196255 2214.118653 2964.884215 1267.311965 2177.066065 1434.536135 2011.560361 2380.774778 3133.266514 892.0295657 1489.0123 1705.901307 3181.973104 2515.365436 4259.288524 2527.207506 1.09_85.0282m/z 34464.57893 64996.50416 36031.64529 38459.22938 41834.36501 46200.80603 44725.31389 64513.98512 27484.03961 42615.2323 29852.21599 42113.72866 55017.53842 71948.20395 16322.47324 30799.06028 32573.59305 65129.5603 53125.24316 87681.53446 56659.10215 13.61_301.3043n 2888.355239 4429.326541 3698.761533 12602.81893 3287.754514 5246.023893 5100.138764 10217.98956 2496.271837 4154.086227 5743.470735 4059.866735 4871.016355 3584.269767 1385.550594 8390.27539 5336.981293 7898.418726 3460.869483 2493.749284 6883.432829 1.09_204.1228m/z 370563.1455 686144.5429 391174.1641 400074.4555 440759.7726 493251.5006 474824.4185 676298.0918 278526.3195 454751.9497 313014.1119 442840.7823 566347.0017 736722.5544 189347.8713 321087.0219 347002.6543 685201.522 552970.5889 925392.4667 594917.7523 3.22_419.5499m/z 538.1874278 286.8537061 236.7770215 595.2361318 380.9216036 342.3363632 309.7555719 302.2468122 271.3383609 988.0542532 310.0330627 764.0973315 184.450702 467.3849585 1438.600131 780.6532911 681.0676311 488.8843433 81.99391602 57.09747187 630.0664503 0.87_353.0901m/z 9906.616696 17891.98378 5539.668823 9035.445573 8918.756072 5936.817932 5288.744935 4953.66977 7158.584068 8114.727354 7207.932598 8010.685638 7375.06665 20261.13937 7186.125484 8121.459202 12061.82131 6376.475381 19498.00903 4798.328269 7818.651783 4.07_344.6745m/z 1420.813821 1120.357857 823.9706553 1672.818523 1531.326978 1737.47662 1978.337049 387.6291093 1248.918165 2035.637819 2024.590322 2999.111235 1034.592657 2557.722527 3680.189738 2314.222911 2457.767741 860.8043658 618.8373784 628.1980899 2031.559902 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 12.01_470.2476m/z 470.2476284 12.00835 10591.15379 11169.6858 11791.15081 11576.44948 12.74_412.3207m/z 412.3206558 12.73821667 15637.00276 17074.26462 15906.07152 14885.9241 12.04_487.2536m/z 487.2536417 12.04216667 13720.96352 14726.16352 15799.46905 15130.98918 12.08_496.2607m/z 496.2607304 12.07598333 5578.792192 6421.962841 6638.879044 5673.324034 12.01_473.2451m/z 473.2450825 12.00835 12408.11522 13118.48584 13727.25045 13793.33097 0.73_70.0648m/z 70.06476176 0.73285 1299.720246 1339.972196 1250.451199 1178.244635 12.18_255.1383m/z 255.1382733 12.17741667 40118.14334 40602.99549 42137.0891 43280.86647 4.88_428.2575m/z 428.2574544 4.881033333 3562.547505 3618.348969 3581.896663 3474.179525 0.73_116.0698m/z 116.0697793 0.73285 3028.957113 2875.098467 2825.689001 2811.838163 0.70_377.0640n 360.060759 0.699033333 3266.266215 3081.124037 3004.323242 2820.593789 1.31_204.0859m/z 204.0858566 1.31055 4647.877943 4214.320859 3825.14602 3811.914673 1.77_259.1750m/z 259.1750067 1.7699 1863.708117 2058.926663 2113.506282 2005.473824 0.90_112.0153n 95.01200986 0.901916667 1769.076878 1810.145505 1679.986853 1948.368713 3.06_445.2389m/z 445.2388683 3.0634 3657.746349 3853.82674 3975.107015 4069.457987 1.12_351.0878m/z 351.087789 1.124566667 1993.344768 1906.84074 1806.967185 1800.79749 2.82_375.1165m/z 375.1164574 2.82385 1033.275829 1110.327287 1032.725899 960.2795139 0.70_488.1088n 489.1161034 0.699033333 47103.04515 46495.10411 47041.25136 46125.36785 0.77_120.0646m/z 120.0645817 0.766666667 384.4296824 394.092685 370.8418451 332.5609015 0.77_112.0498m/z 112.0498181 0.766666667 4109.969739 3910.971195 3806.752406 3774.320068 2.82_243.0727m/z 243.0727425 2.82385 824.6384658 800.7015692 824.7692544 760.0310446 0.89_347.0256m/z 347.0256284 0.885016667 6992.223659 7062.765651 7010.97777 6898.854712 1.12_135.0526n 136.061973 1.124566667 117943.0377 119457.7409 125310.2131 133309.2683 1.11_347.0632n 348.0715365 1.107666667 504049.1354 520762.5245 551110.9548 583890.7484 3.91_333.2119m/z 333.2118719 3.9116 4949.62043 4772.818622 4749.669669 5023.302479 3.10_331.1327m/z 331.1327399 3.097216667 1165.221514 1195.650404 1156.389561 1226.303483 2.69_260.1955m/z 260.1954717 2.688583333 790.4956944 834.939278 779.7487499 785.9165205 1.53_346.1245m/z 346.1244655 1.5332 1160.961352 1105.507128 1102.863616 1103.340482 2.47_305.1708m/z 305.1708327 2.465933333 1293.877766 1343.971842 1400.009767 1256.585947 0.63_184.0736m/z 184.0736433 0.631416667 84757.71738 102032.3156 105083.8617 91864.56759 0.90_199.0209m/z 199.0208976 0.901916667 1868.955383 1434.161914 1295.920612 2174.251996 0.90_128.0101n 129.01729 0.901916667 1600.569183 1550.42249 1431.440552 1727.879204 3.10_367.1510m/z 367.1510119 3.097216667 29151.06682 30154.49084 30399.13987 31670.27381 2.45_220.0829n 203.0796143 2.449033333 8580.292474 8405.730822 8187.78346 7684.30955 0.90_157.0352n 196.0118074 0.901916667 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831.5385205 13.27_464.3341m/z 464.3341213 13.26518333 2096.691567 2014.347481 1953.438076 1962.116551 0.73_427.0962m/z 427.0962174 0.73285 25103.41217 24428.46496 26093.37914 28625.19178 1.09_145.0494m/z 145.0493977 1.09075 32661.08271 33446.6557 34570.24094 35243.21278 0.92_188.1271m/z 188.1271342 0.918816667 7983.49858 8136.555007 8070.147107 7838.656619 4.02_477.2159m/z 477.2158801 4.015916667 2018.071207 1967.660973 1925.922567 1967.562867 1.85_200.1276m/z 200.1275525 1.854433333 3552.370969 3685.771313 3659.320119 3459.231846 14.47_372.2856n 395.2770858 14.47451667 140428.4965 152079.2859 142050.8248 121211.9922 1.09_60.0807m/z 60.08071369 1.09075 1984.469026 1948.404895 1952.131093 1900.822001 1.09_85.0282m/z 85.02817662 1.09075 38647.31071 40348.76614 41980.43964 43458.15516 13.61_301.3043n 302.3050975 13.60618333 4082.291026 4400.775024 4240.411804 4486.366254 1.09_204.1228m/z 204.1228145 1.09075 409065.9781 423097.8015 440439.3848 454707.9168 3.22_419.5499m/z 419.5499239 3.215566667 423.9352304 402.8497198 446.1401255 433.496191 0.87_353.0901m/z 353.0900778 0.8681 8659.413347 8879.833776 8915.271348 8858.929195 4.07_344.6745m/z 344.6745171 4.066633333 1573.378216 1496.890168 1568.800259 1586.815549 METABOLITES_END #END