#METABOLOMICS WORKBENCH ioerger_20150804_9997991_mwtab.txt DATATRACK_ID:348 STUDY_ID:ST000234 ANALYSIS_ID:AN000351 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, NY 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 ABMP of M. tuberculosis H37Rv Rv1130 ST:STUDY_TYPE timecourse ST:STUDY_SUMMARY ABMP of M. tuberculosis H37Rv Rv1130 ST:INSTITUTE Weill Cornell Medical College, NY ST:DEPARTMENT Microbiology and Immunology ST:LAST_NAME Rhee ST:FIRST_NAME Kyu ST:ADDRESS #N/A ST:EMAIL kyr9001@med.cornell.edu ST:PHONE - ST:NUM_GROUPS 2 replicates X 3 timepoints #SUBJECT SU:SUBJECT_TYPE - SU:SUBJECT_SPECIES Mycobacterium tuberculosis H37Rv #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS Rv1130 1130_A_0 timepoint (min):0 SUBJECT_SAMPLE_FACTORS Rv1130 1130_B_0 timepoint (min):0 SUBJECT_SAMPLE_FACTORS Rv1130 1130_A_20 timepoint (min):20 SUBJECT_SAMPLE_FACTORS Rv1130 1130_B_20 timepoint (min):20 SUBJECT_SAMPLE_FACTORS Rv1130 1130_A_40 timepoint (min):40 SUBJECT_SAMPLE_FACTORS Rv1130 1130_B_40 timepoint (min):40 #COLLECTION CO:COLLECTION_SUMMARY protein expression CO:COLLECTION_PROTOCOL_ID Rv1130 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:MS_COMMENTS - MS:INSTRUMENT_NAME Agilent 6220 TOF MS:INSTRUMENT_TYPE TOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:CAPILLARY_TEMPERATURE 3500 MS:COLLISION_GAS 10 l/min MS:DRY_GAS_FLOW 250 MS:DRY_GAS_TEMP 135V MS:IONIZATION_POTENTIAL 5 ppm MS:MATRIX 35 MS:NEBULIZER 400 MS:SAMPLE_DRIPPING 50-1200 MS:SCANNING 1.4 MS:SCANNING_RANGE 65 #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak intensity MS_METABOLITE_DATA_START Samples 1130_A_0 1130_B_0 1130_A_20 1130_B_20 1130_A_40 1130_B_40 Factors timepoint (min):0 timepoint (min):0 timepoint (min):20 timepoint (min):20 timepoint (min):40 timepoint (min):40 423.0844486m/z_11.37763333ri 5082.720385 5044.630936 0 0 0 0 299.0993527m/z_4.9963ri 63560.03954 62387.10253 2744.340327 2580.774447 795.4511957 480.3592133 386.1316154m/z_11.3775ri 5483.243048 5373.276295 0 0 0 0 256.0818762m/z_6.969366667ri 23165.76935 23160.20242 2837.92909 3162.508432 0 306.5500026 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877.6481516m/z_0.920683333ri 5278.732562 5005.265789 5977.084705 4498.525114 5194.859392 5239.560345 1093.433339m/z_10.18876667ri 35641.87736 25532.04036 30257.52398 29607.30275 32147.85455 28842.46499 827.1967638m/z_6.96195ri 54917.56585 30178.15818 45349.18107 42524.5139 42265.77624 42680.45589 274.8733012m/z_8.62455ri 67041.39244 61340.73661 58938.29012 66483.08075 73532.46714 53069.03665 1095.961494m/z_10.63316667ri 29951.29781 28713.13851 31258.69387 26918.82675 28293.61646 29791.26535 105.0418671m/z_7.518033333ri 3013762.566 4019659.115 4045633.237 2678569.122 4262672.625 2570541.446 716.4958574m/z_0.956166667ri 20474.2139 11175.80635 9831.612861 19824.6482 10016.90258 21701.32711 1146.245112m/z_5.705475ri 16936.5934 21022.5645 19997.4488 17695.47398 18254.7425 19090.24642 867.1172771m/z_9.577033333ri 19618.91023 19470.01133 20579.88039 18767.45667 20597.60424 18393.40308 824.5420802m/z_4.538416667ri 14617.67939 18118.87547 17130.7881 16011.73907 17354.46461 15828.37605 147.0406826m/z_5.727341667ri 8775.057268 6709.411524 7271.655403 8016.37387 7810.369072 7409.24963 1097.41169m/z_9.983891667ri 41777.244 41068.78298 55955.72336 26945.28373 39278.33198 46718.38388 793.448969m/z_2.303033333ri 12783.53402 7868.245131 11083.79164 10153.75454 10916.6612 10152.47326 945.6123202m/z_0.873416667ri 4354.62605 4839.025444 5489.262896 3775.132211 4700.799045 4355.397614 87.06266288m/z_0.71875ri 86035.97217 77788.52633 84641.14896 80067.55263 85028.36221 78404.16117 1104.715655m/z_6.98365ri 15031.91337 35925.76633 22499.43614 28726.41346 32219.45413 21252.05622 305.1356037m/z_5.882566667ri 17337.12211 13627.09006 15492.56797 15571.4256 14869.28091 15781.25771 914.1116258m/z_5.275166667ri 13053.14984 12757.7789 13637.34072 11979.58518 12602.40865 13085.34255 1021.624596m/z_2.605075ri 67544.52704 91887.2395 79749.80844 79901.16573 79771.07516 82099.30899 600.4553409m/z_0.944166667ri 6073.533415 12228.24681 10750.19463 6775.091342 10496.97686 7700.178722 1062.663747m/z_1.8444ri 9330.336028 9892.194396 10131.40451 9208.630214 9916.952306 9311.167068 774.2210356m/z_8.9637ri 19986.15704 17482.81782 19681.31773 17286.90201 20573.38224 16824.08302 974.6201723m/z_7.213716667ri 71450.42915 60852.41873 68468.48997 64028.35914 67539.08298 63763.35518 1012.147427m/z_4.008091667ri 57549.33038 31120.41861 37196.74829 48657.49303 33985.35457 51392.60912 203.0773952m/z_0.423816667ri 50258.24615 26671.39424 50804.11728 21551.75957 48756.41674 25974.91064 483.372858m/z_1.050633333ri 4704.569601 5672.558707 5218.661606 5159.456442 5245.070031 5217.468939 362.3220008m/z_0.908083333ri 7550.386151 5948.688363 7756.281888 5899.293002 5988.161779 7389.326003 902.5414795m/z_10.48533333ri 43037.26587 36888.93343 36819.17462 42135.18369 42592.38911 36872.11788 193.1563323m/z_0.302175ri 77077.53751 134196.0097 137038.7679 73494.41732 70916.8274 131170.0162 437.2696676m/z_1.002925ri 5117.67053 8267.38135 7395.077529 6051.6514 6542.141787 6591.242655 786.4750929m/z_0.9676ri 7934.078098 8568.210767 7559.417481 8637.537678 9842.451968 6345.831495 690.7957592m/z_4.434525ri 92194.94449 84022.4543 91970.60522 85337.40243 90670.10971 85960.25746 116.0208417m/z_0.38565ri 36248.90021 17549.14372 19917.53166 36218.36648 28095.12896 26571.76661 555.9910891m/z_0.299483333ri 330931.0442 658920.706 381392.0198 654998.7132 646997.5002 352947.6636 926.5541326m/z_5.267416667ri 31211.88947 42458.68447 36297.81216 38213.49123 37796.03807 36868.65792 694.6771793m/z_8.837766667ri 40579.68095 29069.37144 36662.16347 32423.04237 34561.5444 35650.73493 918.5974249m/z_2.58735ri 3773.725133 4476.367359 4325.640175 3969.043447 4379.447533 3951.820602 806.5453034m/z_1.808833333ri 323662.6045 251123.8092 275758.7894 306011.1284 291247.4886 287801.9479 129.0301774m/z_0.2989ri 665984.352 1256754.112 1282019.674 653160.1953 626025.9321 1223178.249 720.4809874m/z_4.892433333ri 88023.58611 80763.25829 86726.80519 81555.00253 85988.4919 83082.8032 701.2134049m/z_6.736683333ri 49189.57838 48428.08466 51494.77834 44858.001 55349.46698 41806.46174 636.9108m/z_1.895516667ri 161349.4575 8342.672098 76369.9396 81136.55791 80274.52369 80674.28907 794.4601043m/z_7.577925ri 17214.88225 16153.4267 15090.17655 17954.55705 18011.06745 15088.52196 690.4685496m/z_1.144266667ri 10237.64796 8237.679638 9969.724443 8644.143092 9774.402424 8902.153533 784.4989805m/z_0.95595ri 8162.45005 7147.072492 7136.110174 8072.90477 7731.707438 7570.210919 1032.440811m/z_11.23546667ri 25373.4862 19793.9494 23948.15166 21425.31648 23375.7159 22285.87096 931.310262m/z_8.998208333ri 66665.57071 53628.00333 62920.74771 58120.97483 56950.11018 62921.13468 1046.868712m/z_8.991958333ri 59693.71625 60342.64257 63820.60566 55578.3852 62168.16669 57198.87446 106.0769336m/z_23.29ri 46169.62848 44185.48485 48277.44313 41838.35064 46284.65719 44375.59365 834.0138701m/z_9.580475ri 13316.92223 15767.70106 14566.33813 14527.25269 14227.54863 15034.68444 1103.232172m/z_5.141008333ri 41335.69045 38057.1542 41446.29984 37606.15677 40518.4476 38900.26902 106.0770047m/z_21.80525ri 23439.62101 19573.51258 22856.60054 20483.95145 21312.79194 21965.20483 595.3657824m/z_4.979566667ri 13454.02315 11315.93431 13618.38304 10914.26883 12900.24809 11866.78082 248.1481383m/z_0.923416667ri 5130.938004 4266.830293 5210.904306 4161.686483 5013.700318 4463.572817 996.6911478m/z_0.944166667ri 8910.923466 11785.47322 10117.04978 10783.99242 10272.64845 10495.10598 987.6076521m/z_10.46676667ri 24884.60531 25503.45382 27646.85072 22574.67761 24576.12706 25451.88496 877.801305m/z_7.855083333ri 18077.64828 21663.24857 21060.17694 18610.761 21557.058 18429.89473 183.0924663m/z_0.473316667ri 35947.05122 28328.43252 32199.85552 32451.76335 33076.18485 31646.09869 98.99673903m/z_12.508ri 16808.75922 13260.04756 16028.45105 14278.51864 15439.35074 14729.22325 1018.804945m/z_9.809733333ri 39894.14736 29263.13745 32464.80964 36128.10375 35001.20813 33641.78129 509.3243759m/z_1.436208333ri 8942.1218 5934.027486 6824.100163 8113.51478 7166.026321 7592.845511 1025.12424m/z_8.453233333ri 19141.02154 18882.16248 17981.40453 20340.89012 23124.72068 14725.87501 343.1734649m/z_0.4592ri 17322.57818 22846.41418 21203.65379 18831.60059 21002.6646 19367.94061 589.0198917m/z_0.3055ri 71326.31192 35132.51447 36920.50531 66626.37808 67732.73606 36755.50751 1104.723113m/z_3.318825ri 55277.46893 51582.56087 57914.30113 48497.61551 56694.74046 50321.60086 98.50064604m/z_12.53100833ri 9128.01723 7015.029853 10916.17065 5502.980887 9499.342642 6912.895837 942.5684712m/z_9.211825ri 76519.70329 71026.54139 76963.83256 70308.40052 68502.52766 78462.99201 422.2409731m/z_0.967733333ri 5198.667539 5547.359843 5448.512502 5266.975443 6125.177987 4643.410172 418.3516593m/z_0.9088ri 12571.6403 10712.18487 11664.4481 11622.69336 12206.75445 11017.13179 998.6077559m/z_3.1854ri 17064.42742 21701.98019 19536.70958 19280.64273 20134.66873 18754.24983 1045.13423m/z_4.271616667ri 12808.35617 58201.08849 13833.09913 55796.58855 58611.33316 10890.28201 56.04906002m/z_0.648416667ri 679002.6219 2807638.329 2965619.834 587157.2367 648870.2472 2830046.655 1044.203499m/z_4.505041667ri 121195.1577 105075.2017 116671.5732 109290.544 114283.011 111677.0864 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START Compound Quant m/z Ret. Index Other ID Spectra Kegg PubChem 423.0844486m/z_11.37763333ri 423.0844486 11.37763333 299.0993527m/z_4.9963ri 299.0993527 4.9963 386.1316154m/z_11.3775ri 386.1316154 11.3775 256.0818762m/z_6.969366667ri 256.0818762 6.969366667 243.0976527m/z_1.429258333ri 243.0976527 1.429258333 193.0682059m/z_11.3775ri 193.0682059 11.3775 68.01169159m/z_19.64633333ri 68.01169159 19.64633333 912.0853359m/z_2.104433333ri 912.0853359 2.104433333 1183.775435m/z_7.114558333ri 1183.775435 7.114558333 459.183727m/z_7.600391667ri 459.183727 7.600391667 1131.138135m/z_3.583775ri 1131.138135 3.583775 259.0213468m/z_1.855266667ri 259.0213468 1.855266667 193.5697583m/z_11.3775ri 193.5697583 11.3775 818.4615722m/z_8.526766667ri 818.4615722 8.526766667 252.1092944m/z_5.977775ri 252.1092944 5.977775 632.1628094m/z_5.008133333ri 632.1628094 5.008133333 253.1137325m/z_5.979866667ri 253.1137325 5.979866667 298.0967843m/z_4.981366667ri 298.0967843 4.981366667 441.09524m/z_2.312866667ri 441.09524 2.312866667 517.0349863m/z_1.855266667ri 517.0349863 1.855266667 170.0653426m/z_11.37158333ri 170.0653426 11.37158333 385.1288532m/z_11.3775ri 385.1288532 11.3775 609.1374644m/z_3.0685ri 609.1374644 3.0685 268.1499787m/z_7.748841667ri 268.1499787 7.748841667 1022.613139m/z_4.9963ri 1022.613139 4.9963 970.6117093m/z_7.326966667ri 970.6117093 7.326966667 270.1089539m/z_5.595716667ri 270.1089539 5.595716667 837.1988958m/z_7.302516667ri 837.1988958 7.302516667 269.1067759m/z_5.595716667ri 269.1067759 5.595716667 136.075365m/z_5.717ri 136.075365 5.717 702.8633572m/z_7.904791667ri 702.8633572 7.904791667 262.0388833m/z_2.316366667ri 262.0388833 2.316366667 1142.009218m/z_5.557866667ri 1142.009218 5.557866667 224.0788269m/z_4.281883333ri 224.0788269 4.281883333 809.9224596m/z_1.852633333ri 809.9224596 1.852633333 271.1116239m/z_5.587183333ri 271.1116239 5.587183333 679.5216701m/z_0.927908333ri 679.5216701 0.927908333 808.5323319m/z_6.955158333ri 808.5323319 6.955158333 268.1042905m/z_5.592375ri 268.1042905 5.592375 442.0946453m/z_2.329208333ri 442.0946453 2.329208333 254.0421947m/z_3.225558333ri 254.0421947 3.225558333 296.2592854m/z_0.991216667ri 296.2592854 0.991216667 1109.005072m/z_5.5637ri 1109.005072 5.5637 137.0652086m/z_5.575441667ri 137.0652086 5.575441667 420.1285576m/z_7.720158333ri 420.1285576 7.720158333 339.1237209m/z_5.002466667ri 339.1237209 5.002466667 1044.631153m/z_3.206816667ri 1044.631153 3.206816667 691.1887641m/z_5.5637ri 691.1887641 5.5637 406.1338537m/z_2.092191667ri 406.1338537 2.092191667 325.110873m/z_2.325116667ri 325.110873 2.325116667 926.3627174m/z_10.93995ri 926.3627174 10.93995 627.3376018m/z_1.050158333ri 627.3376018 1.050158333 682.9373841m/z_1.477666667ri 682.9373841 1.477666667 956.2643109m/z_5.300583333ri 956.2643109 5.300583333 163.059212m/z_2.325116667ri 163.059212 2.325116667 631.1615346m/z_5.5637ri 631.1615346 5.5637 636.3851242m/z_1.573983333ri 636.3851242 1.573983333 860.5485642m/z_1.613766667ri 860.5485642 1.613766667 260.0252098m/z_1.86485ri 260.0252098 1.86485 136.0618902m/z_7.044916667ri 136.0618902 7.044916667 957.0115893m/z_8.59805ri 957.0115893 8.59805 478.9204181m/z_1.830775ri 478.9204181 1.830775 216.0646099m/z_8.591541667ri 216.0646099 8.591541667 222.0970618m/z_2.5982ri 222.0970618 2.5982 1081.026387m/z_7.903891667ri 1081.026387 7.903891667 1007.05938m/z_1.895166667ri 1007.05938 1.895166667 356.9981153m/z_1.830775ri 356.9981153 1.830775 351.1694155m/z_7.70545ri 351.1694155 7.70545 191.1023596m/z_11.3658ri 191.1023596 11.3658 527.1003358m/z_1.97165ri 527.1003358 1.97165 947.5705722m/z_5.611133333ri 947.5705722 5.611133333 291.9743684m/z_8.645183333ri 291.9743684 8.645183333 809.4231458m/z_1.8526ri 809.4231458 1.8526 360.2118855m/z_6.1721ri 360.2118855 6.1721 1045.601247m/z_8.586333333ri 1045.601247 8.586333333 1140.420815m/z_7.136625ri 1140.420815 7.136625 125.0425204m/z_2.128975ri 125.0425204 2.128975 1087.601118m/z_8.59875ri 1087.601118 8.59875 359.0908349m/z_7.816791667ri 359.0908349 7.816791667 811.5101458m/z_5.463941667ri 811.5101458 5.463941667 690.1862946m/z_5.572758333ri 690.1862946 5.572758333 300.0952644m/z_4.9963ri 300.0952644 4.9963 439.2503813m/z_1.577516667ri 439.2503813 1.577516667 1080.973457m/z_5.628175ri 1080.973457 5.628175 326.1140279m/z_2.325116667ri 326.1140279 2.325116667 501.052196m/z_2.310966667ri 501.052196 2.310966667 327.1156265m/z_2.325116667ri 327.1156265 2.325116667 814.2116096m/z_6.956483333ri 814.2116096 6.956483333 608.1341853m/z_3.06345ri 608.1341853 3.06345 126.0467697m/z_2.129008333ri 126.0467697 2.129008333 847.5374676m/z_5.841266667ri 847.5374676 5.841266667 254.0190021m/z_8.64505ri 254.0190021 8.64505 277.249834m/z_0.299183333ri 277.249834 0.299183333 268.1043277m/z_3.562333333ri 268.1043277 3.562333333 913.5220334m/z_8.574083333ri 913.5220334 8.574083333 796.2297178m/z_8.50335ri 796.2297178 8.50335 795.4377703m/z_2.491425ri 795.4377703 2.491425 938.0962777m/z_5.597641667ri 938.0962777 5.597641667 502.2875734m/z_5.928966667ri 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