#METABOLOMICS WORKBENCH ioerger_20151113_9217131_mwtab.txt DATATRACK_ID:416 STUDY_ID:ST000266 ANALYSIS_ID:AN000425 PROJECT_ID:PR000187 VERSION 1 CREATED_ON 2016-09-17 #PROJECT PR:PROJECT_TITLE FLUTE: Functionalizing Lists of Unknown TB Entities PR:PROJECT_TYPE NIH U19 PR:PROJECT_SUMMARY functional genomics of proteins of unknown function in M. tuberculosis PR:INSTITUTE Weill Cornell Medical College PR:DEPARTMENT Microbiology and Immunology PR:LAST_NAME Rhee PR:FIRST_NAME Kyu PR:ADDRESS #N/A PR:EMAIL kyr9001@med.cornell.edu PR:PHONE - #STUDY ST:STUDY_TITLE Activity-Based Metabolic Profiling of M. tuberculosis H37Rv Rv3801 ST:STUDY_TYPE timecourse ST:STUDY_SUMMARY These experiments involve incubating various proteins of unknown function in ST:STUDY_SUMMARY M. tuberculosis genome with whole-cell lysate and assaying changes in ST:STUDY_SUMMARY levels over time (e.g. 0, 15, 30min) to try to infer what reaction they might ST:INSTITUTE Weill Cornell Medical College ST:DEPARTMENT Microbiology and Immunology ST:LAST_NAME Rhee ST:FIRST_NAME Kyu ST:ADDRESS Department of Microbiology and Immunology, Weill Cornell Medical College, 1300 ST:ADDRESS Avenue, New York, NY ST:EMAIL kyr9001@med.cornell.edu ST:PHONE - ST:NUM_GROUPS 3 replicates X 3 timepoints ST:STUDY_COMMENTS The timepoints in the datafiles refer the amount of time (in minutes) that each ST:STUDY_COMMENTS was incubated with lysate.The units for 'mzmed' are mass/charge.The units for ST:STUDY_COMMENTS are seconds (retention time).The units for all the other data columns in the ST:STUDY_COMMENTS are arbitrary; they are integrated peak counts.In this study, Rv1713 was ST:STUDY_COMMENTS with lysate with and without 1mM GTP added as a co-factor. #SUBJECT SU:SUBJECT_TYPE Bacterial cells SU:SUBJECT_SPECIES Mycobacterium tuberculosis H37Rv SU:TAXONOMY_ID 83332 SU:GENOTYPE_STRAIN Mycobacterium tuberculosis H37Rv, Rv3801 SU:SPECIES_GROUP Microorganism #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - 3801_A_0 timepoint (min):0 SUBJECT_SAMPLE_FACTORS - 3801_A_15 timepoint (min):15 SUBJECT_SAMPLE_FACTORS - 3801_A_30 timepoint (min):30 SUBJECT_SAMPLE_FACTORS - 3801_B_0 timepoint (min):0 SUBJECT_SAMPLE_FACTORS - 3801_B_15 timepoint (min):15 SUBJECT_SAMPLE_FACTORS - 3801_B_30 timepoint (min):30 SUBJECT_SAMPLE_FACTORS - 3801_C_0 timepoint (min):0 SUBJECT_SAMPLE_FACTORS - 3801_C_15 timepoint (min):15 SUBJECT_SAMPLE_FACTORS - 3801_C_30 timepoint (min):30 #COLLECTION CO:COLLECTION_SUMMARY protein expression CO:COLLECTION_PROTOCOL_ID Rv3801 from M. tuberculosis H37Rv was expressed in E. coli cells and purified... CO:COLLECTION_VIALS polypropylene microfuge tubes CO:STORAGE_VIALS Agilent polypropylene conical bottom vials #TREATMENT TR:TREATMENT_SUMMARY - #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 10 uM enzyme incubated at 37C in M. bovis whole-cell extract SP:PROCESSING_METHOD extract was lyophilized and resuspended in 20 mM Tris-HCL pH 8.0 SP:PROCESSING_STORAGE_CONDITIONS cell pellet frozen at -80C SP:EXTRACTION_METHOD 70% acetonitrile SP:EXTRACT_CLEANUP centrifugation followed by aspiration of supernatant and lyophilization SP:EXTRACT_STORAGE frozen at -80C #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Aqueous normal phase diamond hydride CH:CHROMATOGRAPHY_TYPE Normal phase CH:INSTRUMENT_NAME Agilent 1290 CH:COLUMN_NAME Microsolv Diamond hydride (150mm, 4um) CH:METHODS_FILENAME ANPpos/ANP_neg CH:FLOW_RATE 0.4 ml/min CH:SOLVENT_A H20 +0.2% formic acid CH:SOLVENT_B acetonitrile + 0.2% formic acid CH:ANALYTICAL_TIME 24 minutes CH:WASHING_BUFFER 50% methanol #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Rhee Lab AN:SOFTWARE_VERSION XCMS online AN:DETECTOR_TYPE Agilent 6220 ToF MS #MS MS:INSTRUMENT_NAME Agilent 6220 TOF MS:INSTRUMENT_TYPE TOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:CAPILLARY_VOLTAGE 3500 MS:DRY_GAS_FLOW 10 l/min MS:DRY_GAS_TEMP 250 MS:FRAGMENT_VOLTAGE 135V MS:MASS_ACCURACY 5 ppm MS:NEBULIZER 35 MS:OCTPOLE_VOLTAGE 400 MS:SCAN_RANGE_MOVERZ 50-1200 MS:SCANNING_CYCLE 1.4 MS:SKIMMER_VOLTAGE 65 MS:MS_COMMENTS POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS integrated peak counts MS_METABOLITE_DATA_START Samples 3801_A_0 3801_B_0 3801_C_0 3801_A_15 3801_B_15 3801_C_15 3801_A_30 3801_B_30 3801_C_30 Factors timepoint (min):0 timepoint (min):0 timepoint (min):0 timepoint (min):15 timepoint (min):15 timepoint (min):15 timepoint (min):30 timepoint (min):30 timepoint (min):30 259.021879606005_1.40764166666667 395.0684757 705.472601 153.744356 23506.59881 23619.54902 23544.93117 51456.27575 44026.00946 47175.86304 401.114912928935_1.523 14868.05354 13777.97604 13882.06621 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71898.46794 67079.12305 70627.64899 70246.47949 75982.49849 57.1026898596103_1.84108333333333 353572.6208 312964.6526 354447.7376 274487.7919 263797.4287 299942.7817 264890.6518 292015.6056 337770.5521 314.324156322781_0.120033333333333 244345.6425 241926.4502 239839.9695 270221.5476 260327.5844 261703.1652 265627.4169 251335.7381 233740.2786 1010.70767621503_1.01975833333333 23379.46127 22967.77448 23757.06848 24327.89467 23228.26653 22293.78337 21170.75808 20160.57365 22793.70799 102.012323400262_14.9890916666667 49012.41228 26450.07244 45449.64239 73553.29141 62119.10693 71319.88634 37603.66939 71899.11536 57247.1712 835.025831883942_1.74616666666667 115788.2073 141894.1385 136797.0241 132205.0787 141074.2757 102208.6419 137421.5943 196334.5132 186514.8609 576.611005353847_1.25755 749134.9395 644658.4462 678227.5045 752833.7164 737666.2189 741622.0519 743689.8977 762800.4233 798584.187 1127.74024938158_9.41735 249588.2592 238104.9972 255259.6784 205878.5157 146673.1941 223268.9638 216515.7909 228915.8758 245115.7404 1110.7435853843_6.49336666666667 5646942.136 5296729.755 5469425.84 5298658.277 5060834.622 5195538.668 5329577.501 4834365.617 4679758.099 1001.97402497106_9.59203333333333 1095802.454 1173880.357 1216185.709 977460.9813 1021579.591 1105892.012 1069919.127 1124711.686 1148491.345 724.484066360442_1.4876 146933.8878 146835.5983 143398.4918 155884.9568 146442.9188 155062.9072 172911.1862 160788.7976 151244.1325 793.852973336678_8.00293333333333 83615.40595 95045.91901 131565.3754 237012.2401 204315.5613 122147.1449 144634.4763 108041.0454 86804.13447 779.190414937351_7.7368 451909.5229 486833.2857 453888.9442 481108.6159 474371.0419 453303.2259 448148.4858 420607.1843 362603.0735 839.611384123987_1.14045 459376.6532 439310.998 431331.325 459872.8215 485182.8604 482683.5421 459633.6602 460235.9195 489950.5893 864.046001096318_2.30108333333333 55914.07905 57335.59876 50733.09692 51552.1366 49014.14554 53430.66558 47669.96603 48569.96757 50610.30941 900.04690387105_2.31086666666667 572567.7863 544927.97 444762.8736 345891.4555 257492.7171 406558.4216 400663.9894 479852.956 269099.5738 184.10485031285_1.05641666666667 7996.535902 7595.069866 8027.44667 4985.435259 7562.891993 4342.505398 6035.457445 4025.505868 6133.703962 847.291594563303_3.42248333333333 55442.34559 54285.30506 54996.9197 57499.53953 60371.41955 57665.04096 60651.98999 56494.04767 56504.30069 407.070365031671_1.2184 15296.98058 15258.25884 13943.08689 17882.13738 19402.68446 17203.21975 19028.06917 17792.08854 14690.24214 304.45290891028_6.56366666666667 96578.78532 83396.34997 78705.43471 62287.67852 68229.12625 86359.11835 63600.47275 67511.78113 67382.66521 456.481630799623_2.15759166666667 17824.90258 13375.92391 13367.99382 11088.31869 13498.55893 10992.23884 7074.885534 12057.9422 10342.2013 677.918947359809_10.6783166666667 117284.7685 117050.1029 115537.1579 83054.00414 63417.73509 104715.758 97338.82908 69581.57561 101265.8922 622.442908328379_1.31471666666667 1014797.885 978340.9305 983435.852 898349.7763 944273.2664 938227.5953 901443.4488 932796.1054 985260.6212 664.683868288185_10.3052 61778.71557 51792.90753 50244.78301 38942.48775 35897.52039 31912.15401 34808.63272 38813.52544 58569.53736 975.336000013215_12.4011 244718.839 247111.9594 254659.0417 264187.0776 279741.5265 250018.0129 238087.115 228182.1775 251598.9593 495.32803313539_3.0327 105777.2658 103548.6265 106167.7832 105880.733 111164.5872 107175.5738 102711.2014 97975.62662 105017.508 1029.30924263425_10.6189 597406.9045 350708.6423 359982.1145 240748.9475 176470.6888 155263.9688 277262.8619 209879.3945 439436.3775 787.243636534503_10.6324166666667 803152.0119 722798.1828 728605.6925 470797.0244 336078.285 625881.1768 575705.0161 403703.4066 708311.3418 982.648329602132_3.78793333333333 4010668.266 4327986.377 4362937.744 3913401.654 4222866.205 4388735.943 3958377.065 3818941.169 3728071.542 618.394484962621_1.13308333333333 514307.0653 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218433.8862 828.498363702059_11.7969583333333 197408.3844 89667.81334 81518.25341 72518.11157 41432.54074 79910.95095 84183.38602 50661.88176 150609.5214 805.772704522256_10.1120416666667 81205.46553 52905.95827 50642.9839 38500.29948 43022.06501 50608.80752 41409.88797 38950.80626 71869.23739 731.829323551339_6.17696666666667 785791.7844 620863.1042 666925.2012 420531.2876 625251.3615 704240.2054 476517.7809 635281.7662 610001.8478 689.956030940384_7.95486666666667 333941.2072 379331.918 374663.605 469481.3794 434357.357 328600.6025 389864.3907 373867.368 135309.9991 486.636319577279_3.76415 166153.9369 156215.5796 164509.4005 156510.1296 163773.624 165627.4492 156632.7699 153649.6586 161497.2931 306.17882464883_1.0169 9894.301926 10777.0628 11485.20032 10173.4355 10615.29563 3659.701522 8595.862311 7602.589043 9274.257344 621.725855501048_6.66748333333333 22326.1689 22449.6953 23837.52134 22495.7275 11358.43015 23962.50278 21436.2958 26111.72158 24868.33939 897.582826934164_2.54055 149523.5287 136712.2972 140896.847 160431.9376 149500.7142 161544.4093 184467.9748 123609.8506 229089.1033 148.347426173978_8.23866666666667 902450.6784 938192.624 905745.7556 907811.4607 992997.8788 1014851.196 997708.8711 881189.6741 916071.1117 659.424339645838_2.15035833333333 141701.5268 110681.2292 142378.3518 137110.96 160544.2302 142377.0789 137528.3473 141641.9211 185428.5328 811.292841188487_10.7139666666667 146253.1778 132914.6258 127471.6797 92127.15793 83047.75352 151131.6714 102146.0275 100498.274 133636.3274 1087.02046944033_11.57865 49234.05812 107465.9195 111700.1557 111694.9692 125359.6271 115289.9196 101973.1347 113885.1482 63247.24833 394.079242565039_7.69613333333333 23999.36076 26193.16247 24924.00885 21126.87406 48233.21613 30375.29934 30369.54394 21207.13996 19794.28702 905.943511241029_7.51495 327018.8633 321030.55 306690.8373 265362.4269 278845.7381 333414.5572 311881.81 294591.2191 285594.8994 121.068715077262_9.01486666666667 241845.4967 252407.341 257629.2012 260034.2662 255230.9801 287477.2678 271562.0717 256896.2046 238263.0566 644.183251075237_8.740075 18393.41865 12462.55362 13268.00746 10540.38095 9388.148187 13849.22097 13753.39645 14131.091 7650.670165 1082.05594115569_8.58478333333333 67096.99411 40926.077 52365.7626 27833.40885 34315.96658 55581.8888 46470.48796 42694.89109 59049.27404 1009.61198190028_2.38173333333333 269341.6687 214806.5868 187513.3938 85014.96598 163784.2702 147473.392 104458.0348 153610.6572 343049.3437 167.985943003137_0.401516666666667 80218.22518 37734.96832 32691.32339 35248.1594 36533.1393 33882.45066 35492.49332 35078.62388 31802.53386 593.875688359428_1.52475833333333 49476.54297 48089.48398 46544.17511 39286.42111 50910.16504 40413.167 49461.52515 44482.24578 48049.67744 811.002445218282_8.35675 13284.68827 61479.29934 60436.55103 79683.32589 84943.2714 52820.72638 66140.41827 61552.9855 6314.038199 1167.23194834117_2.367875 14043.48478 11294.61625 14062.80103 9612.570031 8194.890878 12042.08753 9297.746754 12726.55487 21946.21193 746.498972250959_1.42640833333333 26230.83796 29459.09767 13878.03929 27603.18635 29931.57284 29066.59255 29064.36532 25640.3925 26694.04978 628.897560907533_1.7348 183273.364 224666.4061 249723.5484 237639.9436 231057.9115 249948.0261 234048.9063 259863.6226 235834.512 847.149506731844_1.20385 8576.970648 6996.580187 5169.745253 8002.628969 10290.07807 7153.812312 6766.174895 9690.452443 9915.381948 1076.68024000197_5.48548333333333 4185214.629 5070935.419 5143813.097 4513174.249 4893106.419 5012353.467 4761911.384 4652031.902 2363859.322 529.11607059443_2.07883333333333 223531.0254 271852.3032 260235.5841 250548.6103 685963.2075 321342.257 301985.6242 388041.6867 202400.2253 585.289202483584_5.93101666666667 75070.49106 92192.95934 89360.02336 86797.61653 92988.25069 97855.86908 90214.33502 84513.52965 84032.70955 885.581810551644_9.34529166666667 33577.27617 62057.91509 60886.70197 75719.77817 80962.27297 61646.8291 72352.91586 72090.88652 29780.49026 566.356309297825_4.93465 58635.91846 61397.52307 67729.45377 61824.25271 70845.64862 66760.96853 60491.69243 58879.59548 65741.13574 244.120498153533_0.268008333333333 33870.95487 72976.115 66267.71783 71126.82693 68743.96494 68532.06894 72721.70102 69054.45368 70593.68074 1012.08636082016_2.07278333333333 96630.35509 80909.13511 69558.06216 45393.9656 72136.16305 61288.55626 52715.91503 62698.74497 104503.6194 656.093451395793_8.5863 27064.71029 20071.76656 22821.08664 17342.83814 17202.61736 23525.97016 18759.09736 21123.71836 24415.64724 886.256147462093_6.80873333333333 629013.8162 682875.847 474661.6349 685743.2705 649895.1911 667085.58 694577.3597 519029.689 451349.018 120.014567164706_14.9970166666667 160383.3556 270389.4075 266173.8745 147644.2704 207477.6973 208374.2292 159414.1658 197179.6683 205354.447 224.135287303812_15.3625333333333 34018.27914 32443.34888 34956.01352 21851.96972 31515.65621 33557.93168 29650.83716 34929.25939 29754.23709 671.963087597435_2.06923333333333 183629.3109 144908.3395 126424.448 145333.3973 147542.1424 134007.2235 149836.1608 158377.5783 200478.3814 1084.02439945836_10.1533583333333 14231.22176 40192.88053 43693.38909 50763.48229 54345.47341 44845.95589 48428.19797 52999.32523 17976.59932 958.281796130628_8.54361666666667 1027973.83 765722.4555 818767.4566 487191.1865 442714.5863 858672.6298 597357.555 680405.0556 1237713.622 268.528382793938_7.19778333333333 1097981.642 1035248.92 1045415.104 1048613.629 1102724.51 1103217.123 1087844.297 1064457.754 1277177.364 917.940736940988_7.50315 167305.272 216310.4939 181655.9437 221161.4509 288254.8262 170544.1868 265844.879 184446.2128 279372.7583 833.890317259193_9.11193333333333 566815.7051 535507.5235 581329.8387 588895.1209 544342.2215 615470.6631 578339.5557 544377.9309 520933.7638 1054.67792475116_10.1829666666667 60845.30089 146620.2015 157723.6808 194998.5581 211521.1107 178532.6981 285326.4324 191096.5353 80340.53205 790.022422014845_1.81478333333333 141149.5966 132147.9734 122943.761 103189.6806 125776.9781 115844.7727 106081.7802 114474.3376 145247.7527 766.495119999011_9.51723333333333 42151.78248 102398.5744 99662.54218 119113.8826 121871.9811 105086.9257 112847.5084 110397.5646 45773.1464 1011.68195219937_1.170075 68967.76869 71680.73404 44484.38703 74584.89914 88242.87374 47210.11661 76288.71027 75816.32416 87340.08153 219.109424675918_6.54924166666667 14124.74743 4529.460465 16428.36186 18507.51093 14692.7869 15610.65066 10366.6683 14990.22618 12909.27213 90.5071510617467_0.625366666666667 516934.311 58527.32173 38308.03824 61641.59436 35106.6936 31787.34429 35466.32449 32447.08163 66215.63128 1032.98086006115_10.2901 464220.7237 401062.7218 482855.0039 481088.5387 254266.3637 480662.6842 507992.6102 469666.6852 526358.5856 766.560246548481_0.887416666666667 64510.62275 73093.21947 75890.49147 66794.71485 72550.73631 73727.25811 75596.29263 75055.93677 75051.95052 1089.6814091339_3.0795 200448.1737 211008.3343 200366.3728 176225.7736 202335.45 200153.3113 195211.0071 200729.9127 136007.7949 966.111857516418_3.1507 1199974.76 1378950.328 1593225.59 1273843.013 1432320.505 1153062.912 1130303.799 1287406.166 1236634.568 864.23223119394_6.26191666666667 339925.9208 317054.6931 324371.5247 307901.5944 306590.8769 273048.7536 269055.5053 367474.2991 378321.4633 90.0554355957662_10.2118166666667 685665.8938 751764.4827 716009.4092 689541.8886 715798.1283 1190021.267 722376.4364 673132.253 644938.0825 785.065758131825_12.3968 120031.9638 125734.9652 137374.6112 196386.67 136705.4331 118432.0674 125927.8866 125229.4489 121659.7503 819.54859805811_8.65425 1097832.52 937373.3657 1056999.501 877262.9069 731554.4343 1051292.84 798180.0765 921490.2143 1048833.95 761.858465523793_11.6982333333333 17615.37897 60177.59167 62423.07101 59540.82765 74491.51472 63662.49785 52318.36995 61973.44028 23184.48224 727.298718568385_0.790883333333333 9088.81794 11357.76307 9650.818734 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719588.9287 733325.4236 742894.6141 461867.2009 144.981794876532_4.55909166666667 1906662.785 1943123.841 1645561.168 1875725.173 1943883.023 2063064.857 1807911.659 1966167.253 1242943.636 696.971302803913_7.487275 17629.13803 49655.85663 41259.38161 62464.4769 50599.0063 34625.09473 43354.96226 37662.90189 14754.86681 790.605236901926_1.01893333333333 721569.6693 721726.6932 770897.857 727837.3051 785872.4192 679761.2191 692680.7351 669463.1722 725345.0456 1012.66923590596_8.09143333333333 235858.534 170965.4347 193274.159 107112.038 120318.5379 224789.496 151187.6821 172712.0212 177004.2697 409.192303645859_7.57605 144157.4437 152280.3994 128284.4116 146452.5482 132259.9356 122795.0558 139677.841 123687.3537 120988.3916 1064.64550223629_10.92635 399267.987 406666.0198 447701.6894 395237.0847 417188.1761 422364.8557 396827.9488 414379.752 367802.194 492.835047609725_1.325675 8045.548533 10011.44998 6188.860356 10426.32795 8709.942968 8382.142104 7190.130591 8470.858094 7248.784991 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24450.95181 39080.08568 30590.42725 30637.97714 43366.55636 31485.11492 38073.42921 35229.04413 122.014429080546_14.8554333333333 16226.07831 29538.70584 37500.07781 15681.26458 26548.91657 38819.71376 17559.49055 32693.57936 33581.27055 91.1437945840818_9.33343333333333 43513.44036 51349.89772 38072.9773 50544.01532 24577.4602 58400.6922 47703.43687 36298.49126 46526.08659 768.583604198474_1.04974166666667 57578.45941 59699.9935 46979.03054 22863.31344 59989.50519 80011.57143 51632.39637 79248.84494 27366.47567 388.254278894892_3.38725 446644.1339 423356.5451 406215.343 436416.431 418894.2654 419748.7755 423510.6589 390896.3154 455895.5965 462.186383720164_8.59921666666667 34863.57684 33940.82231 34982.25866 35894.25182 31147.15842 37093.64204 37567.86469 36944.09925 30080.48128 776.430468071632_1.56125 68952.69775 73616.52875 77541.92551 62678.26927 74608.96331 81194.88819 70150.72008 72992.00015 76089.32522 825.745708992427_11.6729583333333 112421.9364 174525.4431 157900.7881 103376.8677 177369.7437 164013.3028 165023.1122 153511.4888 133156.8006 1080.63557568061_7.19776666666667 44619.59756 59829.73832 59638.27068 42764.60505 60489.38515 63238.84499 61862.96319 57105.5158 46179.72757 435.167682987691_8.07076666666667 4646.744214 7717.558927 6664.308066 6679.238078 7657.477054 4308.909343 7536.971774 6352.249256 4864.418629 862.61318729302_1.01035 24415.49 25770.42807 25324.90085 26966.47841 22646.37946 26913.61499 17842.62197 30290.76897 28058.31352 701.810731241752_4.98584166666667 385056.4703 356696.1466 743541.2077 725580.3468 380596.3904 370457.9612 323042.0492 369522.8462 742411.8937 311.23538793308_1.19398333333333 9629.405308 4882.041486 9385.703605 13303.62795 11729.61054 0 10394.00995 5079.290588 9262.439644 637.767250840968_3.11753333333333 111005.6745 99350.91026 95045.69831 105724.7406 95948.92603 102379.8374 99597.00368 102343.0732 102573.5312 1147.26190901621_7.30181666666667 84636.62525 66282.65343 84000.29696 66502.20681 79532.26101 86778.06189 70756.56488 79981.60316 82530.47642 757.471196377407_1.5655 503687.717 713221.5005 733711.4715 598007.6668 689262.8536 664848.8287 616977.8465 647168.9326 670782.9081 923.012009034346_0.1185 1808265.859 1867941.82 1839370.068 2000496.463 1701197.605 1791158.931 1892768.472 1850487.802 1757291.231 265.138362519939_10.9241166666667 5201712.489 5478927.574 4653464.859 5089845.012 4975710.146 5285222.268 5246268.271 5075814.563 4967388.535 735.965686834884_2.51355 130315.1393 127020.0148 109409.3543 110545.4321 126230.1315 125725.5704 72218.03845 129443.5739 159175.375 811.516257120018_8.06603333333333 52161.31022 298961.0658 140205.6088 220009.3328 184687.9573 106993.5796 216559.0459 254144.3726 40733.11253 554.364243119075_4.89875 146657.646 153701.8937 140556.2088 135304.2783 160089.7783 144630.8272 147176.6981 153156.5537 141624.1046 945.097463525002_2.83286666666667 613766.011 709024.7094 785607.3212 761837.7875 763797.2113 593449.0181 793511.9196 633961.5489 700238.3572 712.46363962779_7.93505 28066.36224 40982.52471 41597.14661 41923.25146 28670.3814 40412.42985 41976.98682 47515.11704 23090.01594 893.501792824261_1.70746666666667 16713.74353 23765.05717 15959.77031 16859.99814 23453.39516 15934.40757 20343.27566 18868.26731 17754.87551 831.621000667321_1.0059 34309.09001 21958.39159 21058.57461 20011.26867 24078.93497 32228.05102 23759.39384 21776.66217 32063.18079 1135.74127592652_9.31570833333334 109985.7121 123372.6401 121998.2242 103923.1556 123619.5543 127465.2347 109792.6991 112541.3442 130915.8263 924.262416250661_8.12211666666667 43899.86428 62807.76343 62598.00255 54468.08792 62051.78865 51569.05698 49905.40719 63215.52611 54599.62675 1023.98079212063_8.05138333333333 218749.2914 135121.7042 89024.95649 89863.35827 102851.317 241051.5271 121201.6652 74752.09437 254560.6239 64.2729026681046_21.3096666666667 801984.2551 659734.3188 491032.5938 622657.6045 681972.222 656433.6203 585199.578 696294.77 691288.3041 84.2362085478228_8.26003333333333 76802.42239 227921.0719 54818.49674 55522.71439 240825.6686 81535.52795 84687.76156 69177.44361 213335.9354 153.069635129171_4.09309166666667 21526.34874 26305.75274 19886.956 15930.66036 34883.90571 18315.39374 15525.2851 27129.17557 25495.5156 748.487250593216_6.50131666666667 240931.924 268347.3562 343621.5436 278971.4946 268604.0318 300558.3584 285969.3563 277604.0317 290315.4867 1025.66528132106_4.41978333333333 1023401.763 1254050.611 1261186.912 1061887.568 1264999.978 1220071.961 1071006.038 1159129.555 1331813.311 1019.31943442149_8.06231666666667 120031.5415 107691.1141 120176.8404 66571.24658 84294.4729 204664.4525 100216.3942 165712.095 90116.10293 636.425231060298_1.13335 282721.8133 258184.272 266185.274 258383.2775 277482.4378 273161.6865 264291.6323 263572.0023 279952.8945 949.138175661283_3.13778333333333 453855.9371 432482.9011 261745.7612 393139.1479 382044.915 382646.144 371202.0087 369391.6532 417618.0515 989.649393026098_8.07699166666667 97535.311 192332.514 198889.6291 246640.4082 77523.76362 168837.8186 197315.523 199049.9148 84557.66188 890.59313790642_7.37521666666667 816307.9642 445680.8837 417119.5127 244461.466 370815.609 1082451.635 351544.3727 362072.3566 925474.1134 223.068132580485_1.0169 22867.23317 12854.16206 9926.975749 7337.331467 28325.03187 10362.13045 27468.50006 10278.77203 6704.351206 390.891554756264_2.43088333333333 16264.63613 15418.25642 17372.35186 15310.92344 17814.54985 16037.93155 15532.50909 16712.93887 16977.97875 147.02678495037_1.24133333333333 18354.39493 12528.40206 16720.06742 12010.86902 20352.75811 15155.30357 17479.62683 17168.7499 12506.35515 598.056949148002_2.51346666666667 119678.3429 114366.1266 116205.7774 115042.708 119582.1318 116651.8822 108284.9869 110971.6086 131284.6849 203.076884230742_0.124541666666667 92755.85232 73797.96538 0 0 82495.46132 85278.56694 80826.06017 0 80697.26805 889.925888796107_7.38055 1534268.344 825311.8347 742743.6828 458158.9009 692694.4528 1953613.233 662216.4496 689044.3474 1681095.891 667.696556955121_7.39618333333333 230824.7047 153583.5501 104878.83 93006.63733 103384.954 288122.0985 124683.6556 96725.48844 274992.3511 732.472575879973_6.61979166666667 104551.4281 109135.449 111743.0191 103462.7847 109966.301 112627.6043 97618.32332 98642.34685 128524.3845 866.066791601538_1.91918333333333 77638.57826 127232.8826 80372.437 85181.82471 120986.7649 80108.49747 84458.33746 121075.5481 77989.77049 691.956651762608_1.8764 98271.08215 96405.6173 118296.8573 132989.8042 101212.3971 76802.63567 102956.8746 104748.305 104481.5453 604.157592457266_3.54006666666667 79535.74369 82268.3792 44159.40899 39577.9566 77122.80367 89158.12541 88174.10461 46362.30326 73376.75605 516.362162251428_1.21251666666667 4636658.08 4430178.318 4470288.752 4283057.538 4725860.847 4517223.301 4513833.729 4378591.242 4647974.727 465.129244817683_0.974641666666667 6814.270073 2304.364235 2347.208451 3702.576782 6744.26865 1226.853656 6235.270672 3019.390745 2395.175976 100.509006655894_14.8908 24067.57941 28813.20617 16234.21113 26641.56795 21451.46066 21355.20212 22894.58753 23066.72504 23186.90358 733.94277031011_2.2539 127204.7954 77035.97871 72652.38226 95143.38172 97716.87485 82542.47819 82617.75151 82700.99046 109911.3375 99.5636981601022_14.8494916666667 12984.65189 14976.64205 6560.435645 8380.27851 11640.15803 14298.53603 11167.21201 9963.199414 13168.134 773.174913285795_3.52685 238421.2361 201551.2029 179378.5139 210693.0367 195129.2141 213591.3661 166936.356 200353.0657 250275.1636 658.354861859634_1.12178333333333 26392.35316 33513.69095 36558.15905 28655.44618 32479.34759 35272.74149 33055.09397 33525.40061 29937.3292 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name quantified m/z retention index PubChem ID KEGG ID 259.021879606005_1.40764166666667 259.0218796 1.407641667 401.114912928935_1.523 401.1149129 1.523 136.062012170982_9.93518333333333 136.0620122 9.935183333 840.568873102436_1.80331666666667 840.5688731 1.803316667 383.448985789386_1.09861666666667 383.4489858 1.098616667 390.260735367209_1.67506666666667 390.2607354 1.675066667 488.620732010022_1.1569 488.620732 1.1569 841.571785303661_1.80331666666667 841.5717853 1.803316667 884.593998007226_1.96183333333333 884.593998 1.961833333 503.092152297401_1.57420833333333 503.0921523 1.574208333 137.008043145207_1.17971666666667 137.0080431 1.179716667 885.596830991102_1.96103333333333 885.596831 1.961033333 886.596387569796_1.95941666666667 886.5963876 1.959416667 1060.69695202676_2.94986666666667 1060.696952 2.949866667 164.091077198399_1.94676666666667 164.0910772 1.946766667 928.612274572662_2.14623333333333 928.6122746 2.146233333 487.316062198867_2.37043333333333 487.3160622 2.370433333 522.33801704279_2.9423 522.338017 2.9423 445.51548922009_1.11681666666667 445.5154892 1.116816667 427.552082725527_1.13335 427.5520827 1.13335 346.236160226163_1.46823333333333 346.2361602 1.468233333 1018.66406354943_2.63711666666667 1018.664064 2.637116667 1061.69978733602_2.94986666666667 1061.699787 2.949866667 932.659181355321_1.05641666666667 932.6591814 1.056416667 929.615602243305_2.14623333333333 929.6156022 2.146233333 531.349505870529_2.93893333333333 531.3495059 2.938933333 383.279587259025_1.09901666666667 383.2795873 1.099016667 1016.65964648968_2.63745 1016.659646 2.63745 136.166199636048_9.93518333333333 136.1661996 9.935183333 488.35855319745_1.16715 488.3585532 1.16715 368.749346250199_1.56303333333333 368.7493463 1.563033333 1150.75623909561_3.75213333333333 1150.756239 3.752133333 489.360181001011_1.15983333333333 489.360181 1.159833333 842.573199956237_1.80331666666667 842.5732 1.803316667 428.30959901074_1.1333 428.309599 1.1333 957.151291758252_3.1526 957.1512918 3.1526 491.362423095054_1.15836666666667 491.3624231 1.158366667 248.076335594669_1.26063333333333 248.0763356 1.260633333 427.305746201923_1.1333 427.3057462 1.1333 1017.66220542459_2.63711666666667 1017.662205 2.637116667 956.650534549081_3.1526 956.6505345 3.1526 488.546963137446_1.1569 488.5469631 1.1569 574.878856882097_3.75241666666667 574.8788569 3.752416667 75.0448776151101_1.84108333333333 75.04487762 1.841083333 280.048827026318_1.25505 280.048827 1.25505 692.467613625742_1.46343333333333 692.4676136 1.463433333 167.205176071467_2.18141666666667 167.2051761 2.181416667 691.463030649906_1.46401666666667 691.4630306 1.464016667 890.089145728174_2.32265833333333 890.0891457 2.322658333 456.00246359749_1.21885833333333 456.0024636 1.218858333 766.495717897138_1.23495 766.4957179 1.23495 738.671721316768_11.1622833333333 738.6717213 11.16228333 509.830813792277_2.63775 509.8308138 2.63775 973.637056240599_2.37503333333333 973.6370562 2.375033333 558.272125545764_1.80498333333333 558.2721255 1.804983333 444.332238414358_1.12178333333333 444.3322384 1.121783333 522.839666577079_2.94986666666667 522.8396666 2.949866667 53.0145940828452_1.84108333333333 53.01459408 1.841083333 737.495962338456_1.5584 737.4959623 1.5584 167.089902884607_2.18141666666667 167.0899029 2.181416667 399.273636345367_1.21251666666667 399.2736363 1.212516667 194.070305412203_1.6882 194.0703054 1.6882 490.361510743037_1.16715 490.3615107 1.16715 691.679390711894_1.463 691.6793907 1.463 194.069090479698_3.03541666666667 194.0690905 3.035416667 433.05023595996_10.6658916666667 433.050236 10.66589167 427.48253748386_1.1333 427.4825375 1.1333 384.283440900883_1.10016666666667 384.2834409 1.100166667 57.0343631847417_1.84694166666667 57.03436318 1.846941667 970.681533257904_1.26808333333333 970.6815333 1.268083333 333.171388518866_2.18141666666667 333.1713885 2.181416667 735.48977056278_1.56263333333333 735.4897706 1.562633333 265.065857634635_2.18141666666667 265.0658576 2.181416667 693.470180652351_1.46343333333333 693.4701807 1.463433333 955.647989167798_3.1526 955.6479892 3.1526 974.635308489201_2.37043333333333 974.6353085 2.370433333 691.776340411562_1.46401666666667 691.7763404 1.464016667 956.149272089979_3.1526 956.1492721 3.1526 911.634795804229_1.2184 911.6347958 1.2184 1062.73848953291_1.39188333333333 1062.73849 1.391883333 586.30688341395_1.6745 586.3068834 1.6745 334.198218426448_1.67506666666667 334.1982184 1.675066667 890.590319862269_2.32265833333333 890.5903199 2.322658333 368.247912470494_1.56303333333333 368.2479125 1.563033333 948.136592960148_3.12648333333333 948.136593 3.126483333 531.84989582577_2.94185 531.8498958 2.94185 912.101778437973_2.55835833333333 912.1017784 2.558358333 647.964322288354_1.39263333333333 647.9643223 1.392633333 412.484478869733_1.1953 412.4844789 1.1953 566.890417355697_10.6548666666667 566.8904174 10.65486667 971.684415921471_1.26868333333333 971.6844159 1.268683333 501.322216973103_2.63156666666667 501.322217 2.631566667 972.633880282118_2.37136666666667 972.6338803 2.371366667 530.851333729336_2.93806666666667 530.8513337 2.938066667 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