#METABOLOMICS WORKBENCH ioerger_20150804_9997991_mwtab.txt DATATRACK_ID:348 STUDY_ID:ST000234 ANALYSIS_ID:AN000352 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_TYPE - CH:INSTRUMENT_NAME - CH:COLUMN_NAME - #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 - MS:MS_TYPE ESI MS:ION_MODE NEGATIVE 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_20 1130_B_20 Factors timepoint (min):0 timepoint (min):0 timepoint (min):20 timepoint (min):20 timepoint (min):20 timepoint (min):20 452.9219026m/z_9.089316667ri 147404.335 144885.4023 53442.49035 50060.16301 115367.3661 114223.0596 463.0259171m/z_2.114775ri 8275.980477 8137.200903 4178.624695 4034.57711 4404.540839 4473.580321 259.0226262m/z_4.342741667ri 204060.4319 209181.282 110112.9969 109377.5482 124670.0579 123430.5257 233.0082875m/z_2.332208333ri 33999.87758 34338.49222 18429.99474 18721.53687 20707.88493 21489.76312 163.0404493m/z_0.942575ri 1183.532727 1211.606134 3777.960789 3472.164214 6861.022881 6626.521527 187.0255871m/z_0.921308333ri 204265.7544 187820.5331 680103.0174 641203.9939 861402.1811 833350.8001 292.9232788m/z_1.886516667ri 87208.41519 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151364.3158 157671.0033 157844.9018 128580.5147 140347.1328 151021.6263 996.8176695m/z_8.214466667ri 4965.630011 8812.578658 7566.135714 9593.436569 8305.602062 6909.848465 124.0495972m/z_0.10575ri 19796.52995 16208.95626 17837.14772 18067.56765 17536.37413 15875.32481 147.0540049m/z_0.140008333ri 138004.8696 144446.1008 267999.9933 137636.0548 271652.0274 132528.0868 116.9285149m/z_5.761383333ri 22123.8493 26077.09517 23379.05328 20231.0509 24675.01013 16790.74643 62.03296027m/z_0.423341667ri 25276757.71 24680751.71 48277472.66 24433952.03 47336096.97 22988292.19 197.8081316m/z_1.604683333ri 41674.3928 40317.55012 49861.88125 40354.66748 40735.46275 47328.57823 419.299759m/z_0.943883333ri 3211.306184 4953.826261 3571.24919 3423.229873 3470.978218 3657.121435 203.0201634m/z_1.144891667ri 62098.86478 56800.289 59887.90034 55868.78804 59204.99622 61507.10228 240.9108299m/z_12.5177ri 8190.359567 8344.383276 9238.947255 8133.131283 8861.615556 8308.397049 915.5960887m/z_0.802066667ri 3146.748734 3997.082669 3230.145813 3293.491187 2750.505605 3592.465977 162.8394417m/z_23.5005ri 37124.27461 35275.47186 35594.74844 34085.29485 36841.68636 33562.39272 276.0441252m/z_2.21505ri 41133.7482 34208.51813 41237.59702 37990.46944 40744.80284 39708.39789 571.328239m/z_1.050283333ri 3107.139109 5573.351579 4661.865061 3975.195051 4196.011934 2804.433728 453.0335171m/z_1.097591667ri 13867.89446 14477.80926 13984.00603 14207.25508 14051.33074 13856.06572 690.876288m/z_8.480458333ri 7705.349099 9327.605783 6259.631936 9638.398071 7515.986471 7077.507259 996.0072709m/z_0.465125ri 15375.33357 15020.92837 16850.53635 14375.5259 15090.36184 14498.9881 112.9854088m/z_0.561433333ri 161139.9823 149910.967 15964.74727 208770.9412 166938.4161 176313.7863 205.0359187m/z_2.015716667ri 983584.9239 959089.77 791088.5164 983980.1571 775650.4694 1007253.43 967.0017311m/z_0.471016667ri 377899.619 360912.6765 373753.7411 363617.7459 357481.533 368483.5859 228.994284m/z_0.646533333ri 10281.29097 8439.494071 8681.440673 8838.125123 8677.373227 9363.056262 982.0228364m/z_0.163683333ri 20171.53931 19544.18874 19014.48432 20058.18872 20199.56497 17974.92415 160.8423112m/z_17.944ri 86179.84773 84399.02622 89596.94304 84776.47971 87809.34849 84168.2856 205.0358469m/z_2.470958333ri 566728.0113 595645.2423 525985.3974 525280.2746 455493.4627 637986.4184 162.83926m/z_18.48783333ri 55361.57111 54136.65861 58268.8053 54192.80396 56858.06454 54252.50078 249.1264539m/z_8.977025ri 62957.23918 47213.58383 52234.77515 51312.15823 52574.32281 61444.54051 377.0848501m/z_3.237133333ri 3463.73968 978.9450605 6542.45225 1429.779048 7823.557867 1430.040662 125.0719266m/z_0.145841667ri 97034.4263 81602.48626 96493.92827 78687.96629 87702.10284 76714.12657 673.0399497m/z_1.114216667ri 5783.094908 5385.901403 5770.019476 5589.71243 5801.501301 5622.763488 160.8422764m/z_12.819075ri 66686.30162 51859.67387 43458.7156 61619.16845 58835.33629 52803.43349 162.8392621m/z_18.91316667ri 66471.12452 64325.70113 64945.08301 63304.50316 66607.20451 60717.23092 162.8393547m/z_19.72933333ri 97975.02064 100819.2426 101477.8581 96787.3877 100032.9398 95008.79814 124.0496493m/z_0.447083333ri 20818.22486 20671.87252 20576.08545 19038.88522 21675.53224 18197.70482 130.019249m/z_0.14ri 0 27994.11614 13830.49024 0 0 11848.81172 160.8422462m/z_0.670016667ri 139708.7047 124965.3384 132990.9087 123492.6454 131081.301 125159.9505 410.0652369m/z_1.121216667ri 9275.139315 7862.94686 8573.505768 7711.651156 8738.738091 8211.516747 68.99585467m/z_0.537333333ri 143455.0227 194192.7677 140066.227 165832.4692 147891.0812 182838.3102 309.0090808m/z_1.13315ri 23067.19075 34600.78767 24910.7004 27017.84579 28083.42572 25676.96526 1066.924587m/z_6.5593ri 24060.39906 22517.89616 25070.70072 22828.1617 23751.75115 23216.34187 162.8393109m/z_13.66445ri 14619.63228 14077.68637 14525.04721 14062.05595 14261.37791 14087.7893 160.8421646m/z_15.54406667ri 80524.34598 50652.47852 73920.38958 73508.23216 79517.68128 51153.58492 219.9918321m/z_8.362241667ri 87480.95905 81935.23084 103537.7371 34536.70952 81219.71577 77279.38923 195.0511758m/z_1.713908333ri 28161.96556 30656.55753 30039.13569 26993.40913 30408.02215 28353.9755 205.0357614m/z_3.698416667ri 384453.6487 597395.7948 457389.5537 440698.238 480092.4236 500592.8878 116.9284422m/z_2.2193ri 23833.14621 70721.63341 86999.88418 42981.29986 33502.60886 82617.61547 73.02968739m/z_1.003175ri 5862.045275 4831.979359 5433.746967 4770.077082 5259.733344 4982.344987 453.9248826m/z_7.812475ri 21794.58948 22395.96347 23711.5245 18027.81351 21201.42744 21517.42278 80.97502571m/z_5.56625ri 92675.74075 89565.88276 74366.54753 81805.60859 19363.95044 119869.5049 1034.987914m/z_0.471ri 36835.87903 34891.71097 39998.09718 30014.49518 38642.14058 35756.90587 203.0546384m/z_1.014841667ri 5781.011557 5606.426016 6135.552883 5443.456644 5660.490571 5639.477348 160.8422996m/z_19.1255ri 178170.6007 174076.5629 178014.0944 172479.4856 178953.8487 168393.2894 162.8392472m/z_17.55383333ri 39545.21549 43270.20065 45044.91967 38483.14306 39674.66531 41002.34828 174.9609264m/z_19.76466667ri 5832.444135 6401.424115 5494.543766 6060.236994 3368.568282 11027.58155 162.8393121m/z_13.91271667ri 17200.46966 16790.859 16452.44237 17748.20395 16789.89015 16902.43293 208.0435214m/z_1.07395ri 11113.24898 10150.55963 10811.68672 10745.42547 10688.92353 10545.82727 672.0411814m/z_1.109491667ri 6155.423997 6574.379456 6801.413551 6315.979193 6889.175692 6013.969643 218.9652468m/z_0.754733333ri 30124.7776 22362.00743 25442.79978 26456.39538 24052.62928 25809.16145 1066.9245m/z_2.62805ri 11136.63043 10080.12639 10840.00464 10079.92077 10672.72403 10660.32838 1066.924488m/z_6.275566667ri 15916.63732 14345.98105 15405.21652 14665.93795 15231.32637 14431.04062 162.839329m/z_22.8265ri 37580.08607 34532.87468 37366.31838 33023.8102 36716.89313 34228.03239 460.2042838m/z_0.9275ri 3159.690638 5665.439167 6774.056804 3522.154569 2927.211352 7353.799432 450.1756423m/z_0.932091667ri 3456.276459 6535.223598 6859.090756 4141.81297 2949.658264 6558.565356 174.9611337m/z_21.24933333ri 4637.616517 5601.532436 4340.739783 5658.662886 5047.818546 4729.398149 190.9287896m/z_12.523575ri 20943.53816 19187.0251 20025.87594 19740.83456 18761.4056 20663.55364 230.0377594m/z_1.026658333ri 11119.52195 10424.59921 11071.67988 10174.73508 10781.11355 10682.42706 160.8422626m/z_20.8985ri 64735.74887 66068.39585 69474.46269 63151.32283 67064.5927 64824.70686 162.8392795m/z_16.08796667ri 44572.75192 41806.69276 43777.93546 42297.27889 44134.16089 41219.01307 1065.922946m/z_1.713966667ri 76894.65463 54093.86812 70725.89641 61463.97101 62742.16992 63978.39271 160.8423357m/z_19.71733333ri 54151.58088 56797.67375 57956.23828 54524.48217 58777.93528 52043.3171 162.8392824m/z_23.77816667ri 31047.66286 50522.35252 39789.40743 37324.34256 40159.38113 38864.89785 459.2013901m/z_0.929808333ri 12226.1816 23108.23099 24997.18617 14640.96213 11260.16904 28643.87583 174.96122m/z_21.998ri 5642.999681 5888.21896 5757.096458 6019.676242 9703.17849 3082.639264 451.1702428m/z_0.932091667ri 5279.502507 8773.647898 8262.112859 5521.506711 3982.119183 8840.041913 100.9337186m/z_0.811941667ri 81408.25008 78108.76261 81906.20409 77075.54413 82039.2929 75880.9456 449.1725136m/z_0.932091667ri 13988.42995 25361.25409 25705.31773 16082.69757 11580.80107 26367.57881 162.8394149m/z_17.99133333ri 66977.77811 68449.66069 69205.03448 64914.32001 70265.21569 64347.43388 1175.770104m/z_0.798908333ri 8611.543769 11901.55055 10787.06348 9126.513234 8317.406342 11455.39953 116.9284727m/z_3.597375ri 26746.23938 37552.53189 25869.65531 35672.75614 25540.88844 38274.67624 80.97506153m/z_3.073616667ri 57186.90533 48563.73817 52397.67199 50080.31296 35110.20136 67851.21294 1176.77398m/z_0.793175ri 6374.089061 8665.296805 8458.320986 6919.699824 6500.988799 8609.282397 984.0375729m/z_0.313916667ri 7431900.093 3797500.657 7348803.238 3595837.529 7123766.33 3575748.15 325.1836741m/z_0.709683333ri 2787.650864 3829.279411 2455.934877 4141.646151 2004.794799 4662.411718 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START Compound Quant m/z Ret. Index Other ID Spectra Kegg PubChem 452.9219026m/z_9.089316667ri 452.9219026 9.089316667 463.0259171m/z_2.114775ri 463.0259171 2.114775 259.0226262m/z_4.342741667ri 259.0226262 4.342741667 233.0082875m/z_2.332208333ri 233.0082875 2.332208333 163.0404493m/z_0.942575ri 163.0404493 0.942575 187.0255871m/z_0.921308333ri 187.0255871 0.921308333 292.9232788m/z_1.886516667ri 292.9232788 1.886516667 194.9467908m/z_1.886516667ri 194.9467908 1.886516667 150.0422576m/z_5.684533333ri 150.0422576 5.684533333 304.0340233m/z_6.772166667ri 304.0340233 6.772166667 143.0352236m/z_0.918766667ri 143.0352236 0.918766667 132.0304513m/z_6.092325ri 132.0304513 6.092325 305.0178425m/z_1.893741667ri 305.0178425 1.893741667 173.0093474m/z_0.884975ri 173.0093474 0.884975 152.0289096m/z_1.593458333ri 152.0289096 1.593458333 188.0284929m/z_0.921308333ri 188.0284929 0.921308333 344.0397694m/z_3.739375ri 344.0397694 3.739375 475.1299108m/z_1.733833333ri 475.1299108 1.733833333 390.899517m/z_1.886516667ri 390.899517 1.886516667 328.0451004m/z_5.335783333ri 328.0451004 5.335783333 144.0385217m/z_0.908616667ri 144.0385217 0.908616667 131.0461558m/z_7.5642ri 131.0461558 7.5642 1033.984626m/z_0.4115ri 1033.984626 0.4115 1068.052289m/z_0.169575ri 1068.052289 0.169575 346.054911m/z_6.8904ri 346.054911 6.8904 318.060765m/z_2.977208333ri 318.060765 2.977208333 238.0651913m/z_1.733833333ri 238.0651913 1.733833333 500.9702842m/z_1.878833333ri 500.9702842 1.878833333 99.04524226m/z_0.918766667ri 99.04524226 0.918766667 476.1330858m/z_1.733833333ri 476.1330858 1.733833333 303.049367m/z_2.132941667ri 303.049367 2.132941667 189.0299758m/z_0.920441667ri 189.0299758 0.920441667 322.0442712m/z_7.516883333ri 322.0442712 7.516883333 477.1341612m/z_1.73385ri 477.1341612 1.73385 365.0497845m/z_2.132891667ri 365.0497845 2.132891667 639.5531465m/z_0.884783333ri 639.5531465 0.884783333 105.0192762m/z_1.286591667ri 105.0192762 1.286591667 303.0117872m/z_1.880016667ri 303.0117872 1.880016667 96.96985851m/z_1.874825ri 96.96985851 1.874825 173.1046832m/z_12.02113333ri 173.1046832 12.02113333 303.0595911m/z_1.5928ri 303.0595911 1.5928 166.9754181m/z_4.0649ri 166.9754181 4.0649 146.046152m/z_6.541575ri 146.046152 6.541575 402.9941783m/z_1.902125ri 402.9941783 1.902125 996.8180966m/z_7.522875ri 996.8180966 7.522875 389.0944672m/z_1.654975ri 389.0944672 1.654975 171.0065015m/z_3.355416667ri 171.0065015 3.355416667 220.0545368m/z_0.953616667ri 220.0545368 0.953616667 481.0818934m/z_2.124033333ri 481.0818934 2.124033333 792.8575475m/z_7.528783333ri 792.8575475 7.528783333 271.0695456m/z_2.315433333ri 271.0695456 2.315433333 151.026551m/z_1.5928ri 151.026551 1.5928 554.902902m/z_7.522875ri 554.902902 7.522875 481.0825521m/z_1.605233333ri 481.0825521 1.605233333 656.883603m/z_7.776975ri 656.883603 7.776975 292.9235302m/z_2.468933333ri 292.9235302 2.468933333 186.0207047m/z_5.643158333ri 186.0207047 5.643158333 928.8320293m/z_7.522875ri 928.8320293 7.522875 267.0734957m/z_2.132891667ri 267.0734957 2.132891667 894.8391029m/z_7.528783333ri 894.8391029 7.528783333 234.0701514m/z_0.97955ri 234.0701514 0.97955 724.8707321m/z_7.522875ri 724.8707321 7.522875 237.0620452m/z_1.733833333ri 237.0620452 1.733833333 452.9220222m/z_7.546516667ri 452.9220222 7.546516667 357.0682026m/z_1.593458333ri 357.0682026 1.593458333 622.8903832m/z_7.528783333ri 622.8903832 7.528783333 690.8770962m/z_7.528783333ri 690.8770962 7.528783333 928.8319788m/z_7.80065ri 928.8319788 7.80065 549.085812m/z_2.179541667ri 549.085812 2.179541667 521.91216m/z_7.511058333ri 521.91216 7.511058333 758.8646806m/z_7.528783333ri 758.8646806 7.528783333 219.0513141m/z_0.953616667ri 219.0513141 0.953616667 860.8446301m/z_7.522875ri 860.8446301 7.522875 826.8519986m/z_7.528783333ri 826.8519986 7.528783333 316.947896m/z_7.522875ri 316.947896 7.522875 135.0314714m/z_2.332208333ri 135.0314714 2.332208333 317.9507339m/z_7.522875ri 317.9507339 7.522875 366.2490713m/z_0.92025ri 366.2490713 0.92025 205.1686841m/z_1.060658333ri 205.1686841 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