#METABOLOMICS WORKBENCH ankita_pal_20200606_065436 DATATRACK_ID:2047 STUDY_ID:ST001394 ANALYSIS_ID:AN002332 PROJECT_ID:PR000957 VERSION 1 CREATED_ON June 8, 2020, 12:10 pm #PROJECT PR:PROJECT_TITLE Metabolomic analysis of Escherichia coli K-12 MG1655 PR:PROJECT_TYPE Metabolomics PR:PROJECT_SUMMARY Metabolomic analysis of Wildtype, crp mutant and its five adaptively evolved PR:PROJECT_SUMMARY populations evolved in glucose minimal media with 40 mM MOPS during its PR:PROJECT_SUMMARY exponential phase of growth. Three biological and two technical replicate PR:PROJECT_SUMMARY samples (n=6) were harvested for each of the strains while growing in a PR:PROJECT_SUMMARY bioreactor aerobically at 37 degree Celsius and 700 rpm. This study aims to PR:PROJECT_SUMMARY characterize and compare the metabolic profile of all these strains. PR:INSTITUTE IIT Bombay PR:DEPARTMENT Department of Chemical Engineering PR:LABORATORY Systems Biology and Metabolic Engineering Laboratory PR:LAST_NAME Pal PR:FIRST_NAME Ankita PR:ADDRESS IIT Bombay, Powai, Mumbai- 400076, Maharashtra, India PR:EMAIL pal.ankita90@gmail.com PR:PHONE 08879536816 #STUDY ST:STUDY_TITLE Metabolomic study of Escherichia coli K-12 MG1655 and mutants ST:STUDY_TYPE Metabolomics ST:STUDY_SUMMARY Metabolomic analysis of Wildtype, crp mutant and its five adaptively evolved ST:STUDY_SUMMARY populations evolved in glucose minimal media with 40 mM MOPS during its ST:STUDY_SUMMARY exponential phase of growth. Three biological and two technical replicate ST:STUDY_SUMMARY samples (n=6) were harvested for each of the strains while growing in a ST:STUDY_SUMMARY bioreactor aerobically at 37 degree Celsius and 700 rpm. This study aims to ST:STUDY_SUMMARY characterize and compare the metabolic profile of all these strains. ST:INSTITUTE IIT Bombay ST:DEPARTMENT Department of Chemical Engineering ST:LABORATORY Systems Biology and Metabolic Engineering Laboratory ST:LAST_NAME Pal ST:FIRST_NAME Ankita ST:ADDRESS IIT Bombay, Powai, Mumbai - 400076, Maharashtra, India ST:EMAIL pal.ankita90@gmail.com ST:PHONE 08879536816 #SUBJECT SU:SUBJECT_TYPE Bacteria SU:SUBJECT_SPECIES Escherichia coli SU:TAXONOMY_ID 562 SU:GENOTYPE_STRAIN K-12 MG1655 #FACTORS #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS Wild-type_1 WT_1 Genotype:Wildtype RAW_FILE_NAME=WT_1.RAW SUBJECT_SAMPLE_FACTORS Wild-type_2 WT_2 Genotype:Wildtype RAW_FILE_NAME=WT_2.RAW SUBJECT_SAMPLE_FACTORS Wild-type_3 WT_3 Genotype:Wildtype RAW_FILE_NAME=WT_3.RAW SUBJECT_SAMPLE_FACTORS Wild-type_4 WT_4 Genotype:Wildtype RAW_FILE_NAME=WT_4.RAW SUBJECT_SAMPLE_FACTORS Wild-type_5 WT_5 Genotype:Wildtype RAW_FILE_NAME=WT_5.RAW SUBJECT_SAMPLE_FACTORS Wild-type_6 WT_6 Genotype:Wildtype RAW_FILE_NAME=WT_6.RAW SUBJECT_SAMPLE_FACTORS CRP-knockout_1 Crp_1 Genotype:Parent RAW_FILE_NAME=Crp_1.RAW SUBJECT_SAMPLE_FACTORS CRP-knockout_2 Crp_2 Genotype:Parent RAW_FILE_NAME=Crp_2.RAW SUBJECT_SAMPLE_FACTORS CRP-knockout_3 Crp_3 Genotype:Parent RAW_FILE_NAME=Crp_3.RAW SUBJECT_SAMPLE_FACTORS CRP-knockout_4 Crp_4 Genotype:Parent RAW_FILE_NAME=Crp_4.RAW SUBJECT_SAMPLE_FACTORS CRP-knockout_5 Crp_5 Genotype:Parent RAW_FILE_NAME=Crp_5.RAW SUBJECT_SAMPLE_FACTORS CRP-knockout_6 Crp_6 Genotype:Parent RAW_FILE_NAME=Crp_6.RAW SUBJECT_SAMPLE_FACTORS CRP-knockout Evolved Population 1_1 Evocrp1_1 Genotype:Evolved RAW_FILE_NAME=Evocrp1_1.RAW SUBJECT_SAMPLE_FACTORS CRP-knockout Evolved Population 1_2 Evocrp1_2 Genotype:Evolved RAW_FILE_NAME=Evocrp1_2.RAW SUBJECT_SAMPLE_FACTORS CRP-knockout Evolved Population 1_3 Evocrp1_3 Genotype:Evolved RAW_FILE_NAME=Evocrp1_3.RAW SUBJECT_SAMPLE_FACTORS CRP-knockout Evolved Population 1_4 Evocrp1_4 Genotype:Evolved RAW_FILE_NAME=Evocrp1_4.RAW SUBJECT_SAMPLE_FACTORS CRP-knockout Evolved Population 1_5 Evocrp1_5 Genotype:Evolved RAW_FILE_NAME=Evocrp1_5.RAW SUBJECT_SAMPLE_FACTORS CRP-knockout Evolved Population 1_6 Evocrp1_6 Genotype:Evolved RAW_FILE_NAME=Evocrp1_6.RAW SUBJECT_SAMPLE_FACTORS CRP-knockout Evolved Population 2_1 Evocrp2_1 Genotype:Evolved RAW_FILE_NAME=Evocrp2_1.RAW SUBJECT_SAMPLE_FACTORS CRP-knockout Evolved Population 2_2 Evocrp2_2 Genotype:Evolved RAW_FILE_NAME=Evocrp2_2.RAW SUBJECT_SAMPLE_FACTORS CRP-knockout Evolved Population 2_3 Evocrp2_3 Genotype:Evolved RAW_FILE_NAME=Evocrp2_3.RAW SUBJECT_SAMPLE_FACTORS CRP-knockout Evolved Population 2_4 Evocrp2_4 Genotype:Evolved RAW_FILE_NAME=Evocrp2_4.RAW SUBJECT_SAMPLE_FACTORS CRP-knockout Evolved Population 2_5 Evocrp2_5 Genotype:Evolved RAW_FILE_NAME=Evocrp2_5.RAW SUBJECT_SAMPLE_FACTORS CRP-knockout Evolved Population 2_6 Evocrp2_6 Genotype:Evolved RAW_FILE_NAME=Evocrp2_6.RAW SUBJECT_SAMPLE_FACTORS CRP-knockout Evolved Population 3_1 Evocrp3_1 Genotype:Evolved RAW_FILE_NAME=Evocrp3_1.RAW SUBJECT_SAMPLE_FACTORS CRP-knockout Evolved Population 3_2 Evocrp3_2 Genotype:Evolved RAW_FILE_NAME=Evocrp3_2.RAW SUBJECT_SAMPLE_FACTORS CRP-knockout Evolved Population 3_3 Evocrp3_3 Genotype:Evolved RAW_FILE_NAME=Evocrp3_3.RAW SUBJECT_SAMPLE_FACTORS CRP-knockout Evolved Population 3_4 Evocrp3_4 Genotype:Evolved RAW_FILE_NAME=Evocrp3_4.RAW SUBJECT_SAMPLE_FACTORS CRP-knockout Evolved Population 3_5 Evocrp3_5 Genotype:Evolved RAW_FILE_NAME=Evocrp3_5.RAW SUBJECT_SAMPLE_FACTORS CRP-knockout Evolved Population 3_6 Evocrp3_6 Genotype:Evolved RAW_FILE_NAME=Evocrp3_6.RAW SUBJECT_SAMPLE_FACTORS CRP-knockout Evolved Population 4_1 Evocrp4_1 Genotype:Evolved RAW_FILE_NAME=Evocrp4_1.RAW SUBJECT_SAMPLE_FACTORS CRP-knockout Evolved Population 4_2 Evocrp4_2 Genotype:Evolved RAW_FILE_NAME=Evocrp4_2.RAW SUBJECT_SAMPLE_FACTORS CRP-knockout Evolved Population 4_3 Evocrp4_3 Genotype:Evolved RAW_FILE_NAME=Evocrp4_3.RAW SUBJECT_SAMPLE_FACTORS CRP-knockout Evolved Population 4_4 Evocrp4_4 Genotype:Evolved RAW_FILE_NAME=Evocrp4_4.RAW SUBJECT_SAMPLE_FACTORS CRP-knockout Evolved Population 4_5 Evocrp4_5 Genotype:Evolved RAW_FILE_NAME=Evocrp4_5.RAW SUBJECT_SAMPLE_FACTORS CRP-knockout Evolved Population 4_6 Evocrp4_6 Genotype:Evolved RAW_FILE_NAME=Evocrp4_6.RAW SUBJECT_SAMPLE_FACTORS CRP-knockout Evolved Population 5_1 Evocrp5_1 Genotype:Evolved RAW_FILE_NAME=Evocrp5_1.RAW SUBJECT_SAMPLE_FACTORS CRP-knockout Evolved Population 5_2 Evocrp5_2 Genotype:Evolved RAW_FILE_NAME=Evocrp5_2.RAW SUBJECT_SAMPLE_FACTORS CRP-knockout Evolved Population 5_3 Evocrp5_3 Genotype:Evolved RAW_FILE_NAME=Evocrp5_3.RAW SUBJECT_SAMPLE_FACTORS CRP-knockout Evolved Population 5_4 Evocrp5_4 Genotype:Evolved RAW_FILE_NAME=Evocrp5_4.RAW SUBJECT_SAMPLE_FACTORS CRP-knockout Evolved Population 5_5 Evocrp5_5 Genotype:Evolved RAW_FILE_NAME=Evocrp5_5.RAW SUBJECT_SAMPLE_FACTORS CRP-knockout Evolved Population 5_6 Evocrp5_6 Genotype:Evolved RAW_FILE_NAME=Evocrp5_6.RAW #COLLECTION CO:COLLECTION_SUMMARY The Wildtype, crp mutant and the five evolved replicate populations were grown CO:COLLECTION_SUMMARY in a bioreactor aerobically in glucose minimal media with 40 mM MOPS at 37 CO:COLLECTION_SUMMARY degrees Celsius and 700 rpm. The samples were harvested during its exponential CO:COLLECTION_SUMMARY phase of growth for three biological and two technical replicates (n=6). The CO:COLLECTION_SUMMARY metabolites were extracted using the Methanol-Chloroform-Water method. Detailed CO:COLLECTION_SUMMARY sample collection protocol is described in “extraction_method.pdf”. CO:SAMPLE_TYPE Bacterial cells CO:COLLECTION_METHOD Methanol-Chloroform-Water method CO:COLLECTION_LOCATION IIT Bombay, Powai, Mumbai- 400076, Mumbai, Maharashtra CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY The Wildtype, crp mutant and the five evolved replicate populations were grown TR:TREATMENT_SUMMARY in a bioreactor aerobically in glucose minimal media with 40 mM MOPS at 37 TR:TREATMENT_SUMMARY degrees Celsius and 700 rpm. The metabolites were extracted at expoential phase TR:TREATMENT_SUMMARY to characterize and compare the metabolic profiles of all the strains. TR:CELL_GROWTH_CONTAINER Bioreactor TR:CELL_MEDIA M9 + Glucose + 40 mM MOPS TR:CELL_ENVIR_COND 37 degrees Celsius, 700 rpm #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Samples were extracted from the Wildtype, crp mutant and the five evolved SP:SAMPLEPREP_SUMMARY replicate population, grown in a bioreactor aerobically in glucose minimal media SP:SAMPLEPREP_SUMMARY with 40 mM MOPS at 37 degrees Celsius and 700 rpm. The metabolites were SP:SAMPLEPREP_SUMMARY extracted using the Methanol-Chloroform-Water method. The samples were spiked SP:SAMPLEPREP_SUMMARY with an equal volume of 13C-labelled internal standard taken from the same batch SP:SAMPLEPREP_SUMMARY at an earlier stage to prevent to account for losses due to metabolite SP:SAMPLEPREP_SUMMARY degradation and to enable robust quantification circumventing the SP:SAMPLEPREP_SUMMARY ion-suppression effects. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY The detailed chromatography and MS protocol has been described in CH:CHROMATOGRAPHY_SUMMARY "ms_method.pdf" file. CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 CH:COLUMN_NAME SeQuant ZIC-HILIC (150 x 2.1mm, 5um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Plus Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Data acquisition done using parent ion MS intensities. Peak height used for MS:MS_COMMENTS processing. Xcalibur 4.3.73.11 used for data analysis and peak integration #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Height ratio/gDCW MS_METABOLITE_DATA_START Samples WT_1 WT_2 WT_3 WT_4 WT_5 WT_6 Crp_1 Crp_2 Crp_3 Crp_4 Crp_5 Crp_6 Evocrp1_1 Evocrp1_2 Evocrp1_3 Evocrp1_4 Evocrp1_5 Evocrp1_6 Evocrp2_1 Evocrp2_2 Evocrp2_3 Evocrp2_4 Evocrp2_5 Evocrp2_6 Evocrp3_1 Evocrp3_2 Evocrp3_3 Evocrp3_4 Evocrp3_5 Evocrp3_6 Evocrp4_1 Evocrp4_2 Evocrp4_3 Evocrp4_4 Evocrp4_5 Evocrp4_6 Evocrp5_1 Evocrp5_2 Evocrp5_3 Evocrp5_4 Evocrp5_5 Evocrp5_6 Factors Genotype:Wildtype Genotype:Wildtype Genotype:Wildtype Genotype:Wildtype Genotype:Wildtype Genotype:Wildtype Genotype:Parent Genotype:Parent Genotype:Parent Genotype:Parent Genotype:Parent Genotype:Parent Genotype:Evolved Genotype:Evolved Genotype:Evolved Genotype:Evolved Genotype:Evolved Genotype:Evolved Genotype:Evolved Genotype:Evolved Genotype:Evolved Genotype:Evolved Genotype:Evolved Genotype:Evolved Genotype:Evolved Genotype:Evolved Genotype:Evolved Genotype:Evolved Genotype:Evolved Genotype:Evolved Genotype:Evolved Genotype:Evolved Genotype:Evolved Genotype:Evolved Genotype:Evolved Genotype:Evolved Genotype:Evolved Genotype:Evolved Genotype:Evolved Genotype:Evolved Genotype:Evolved Genotype:Evolved Leucine 0.753040153 0.965358933 1.2744693 1.382546346 0.904619928 0.922430037 2.030149845 1.745384285 1.453685764 2.027128292 2.48866209 2.086263148 2.211152814 2.047506994 2.116961658 2.059997118 1.721185159 1.878934776 2.594171087 2.522841393 1.580803861 1.553090632 2.592595527 1.748608852 1.359006361 1.428705782 1.450897575 1.476530119 1.537025194 1.51095517 1.873329902 1.811224986 2.100620975 1.687056592 1.853860253 1.683952867 2.637372139 2.453493525 2.233588135 2.375600779 2.439875412 2.516546065 Phenylalanine 0.407826029 0.496322994 0.625638283 0.562497396 0.340150371 0.347085312 0.662585798 0.598568766 0.587966631 0.671315831 0.77629815 0.654645683 0.629096881 0.648638269 0.636624277 0.632923363 0.577442762 0.622536149 0.710605573 0.754014961 0.502735658 0.496409289 0.758676633 0.553653034 0.507553866 0.548962563 0.553733228 0.547537792 0.605756254 0.562540748 0.627502701 0.595112582 0.810960149 0.671849658 0.582498143 0.658484995 0.799471115 0.965866904 0.780808764 0.799652258 0.922302662 0.958830638 Isoleucine 0.306458323 0.383794776 0.278182991 0.431539332 0.310786559 0.325690628 0.361572835 0.311966841 0.382283423 0.341883675 0.409302167 0.428951142 0.37344487 0.561136072 0.367442156 0.363839748 0.533441475 0.508335721 0.435014011 0.533652464 0.422385495 0.439828763 0.351171292 0.476747566 0.353770694 0.404078303 0.446512109 0.388654832 0.440833839 0.449780109 0.346076662 0.366296835 0.335972701 0.428482479 0.369768867 0.441310561 0.229461852 0.24372788 0.35398728 0.319172544 0.278991006 0.430232031 Methionine 0.634267572 0.837133702 0.990772047 1.386227819 0.863318528 0.909002342 1.015537167 0.974046501 0.806381228 0.637872467 0.731999802 1.093534835 1.079854896 1.333098753 1.031427133 1.016344972 1.025454042 1.188978356 1.417857502 1.446725052 0.987637611 0.963480657 1.474614082 1.100752244 0.93809627 1.040002511 1.074892659 1.042880619 1.095908192 1.051017693 1.683295006 1.687767182 2.055192907 1.728129883 1.649412971 1.710141892 2.46621218 2.412090307 1.933426574 2.492206703 2.688068745 2.513947859 Tryptophan 0.444134954 0.543101257 0.526005761 0.664933136 0.432482634 0.440435932 0.620552169 0.541125917 0.58963203 0.463603017 0.416323916 0.65854435 0.67081988 0.737097048 0.652044649 0.64116513 0.737245059 0.703328577 0.560678591 0.564577636 0.597951881 0.584750101 0.597941686 0.68551502 0.63105617 0.64899846 0.699704574 0.685028176 0.72310094 0.673191601 0.562133177 0.545093272 0.424529768 0.598336765 0.560551692 0.588392792 0.385799287 0.380583924 0.472617156 0.413762696 0.391695918 0.338949465 Proline 0.744190616 0.963356551 1.28974574 1.159193513 0.770338041 0.820289368 1.353833822 0.988149515 0.830589186 1.203329943 1.724226461 1.417276245 1.681516128 1.555762626 1.706168217 1.765076819 1.240837826 1.391451112 2.396212835 2.402000092 1.160655059 1.168353241 2.453969379 1.259254343 0.956093467 1.01794125 1.018255261 1.022311432 1.106546199 1.050103845 1.555442042 1.497168484 2.132633137 1.37063797 1.537359138 1.391245233 3.683148892 3.737990617 2.597080659 3.596156623 3.770715822 3.799191096 Valine 1.082072156 1.388245741 1.843039685 1.683405832 1.11387601 1.054986705 0.928279311 0.790923761 0.842326866 0.854816225 0.981573983 0.915703995 0.439847315 0.419126793 0.364138034 0.427597586 0.3858529 0.431404039 0.529601297 0.497644892 0.360976313 0.318475761 0.51257175 0.386487902 0.298697672 0.295016236 0.31973248 0.326457396 0.326348855 0.306281697 0.291777267 0.327374323 0.336453084 0.313707934 0.334012638 0.283011366 0.544598395 0.388704695 0.388608408 0.519760584 0.36044676 0.475126788 Tyrosine 0.277811686 0.339190618 0.364703722 0.435648717 0.28638655 0.29203444 0.257172573 0.247210208 0.224395361 0.253840366 0.229185016 0.238094007 0.311517485 0.320698998 0.299629901 0.290329082 0.289403877 0.292954104 0.352764579 0.364658069 0.264039221 0.276848274 0.359601648 0.296423249 0.264510264 0.29215648 0.298723423 0.285383632 0.322562672 0.293923916 0.286632457 0.329661589 0.386078476 0.35327869 0.334287095 0.344960599 0.435490465 0.455199203 0.409179105 0.427635627 0.468598776 0.447233342 Alanine 0.484027465 0.881073801 1.232067287 1.601952929 0.996265216 0.909162158 1.655625284 1.406886141 0.999272479 1.135253284 1.42348994 1.67495034 1.176400417 1.386120072 1.058643975 1.011964584 0.949573352 1.364770006 1.655942445 1.732690639 1.073452171 1.120988471 1.670258655 1.217792505 1.015243355 1.087166832 1.114942021 1.128534319 1.219788696 1.151151596 1.531873247 1.595316741 1.935149589 1.724011492 1.602417109 1.716861415 1.970584041 2.14627215 2.37090854 2.049548601 1.862903739 2.160418639 Threonine 0.309813241 0.396012918 0.538997986 0.506747802 0.292232441 0.307158468 0.592745972 0.49740089 0.427322216 0.405930277 0.474804697 0.646616223 0.570482251 0.508571514 0.564254916 0.449524926 0.454270225 0.418529522 0.693257313 0.693199429 0.400607618 0.425521191 0.675780848 0.474398009 0.419868462 0.434355294 0.457939674 0.443783284 0.49825367 0.448716822 0.453008372 0.479185814 0.306887599 0.339350544 0.485256529 0.348763517 0.413095383 0.317176263 0.517254998 0.377225958 0.323463843 0.333268881 Glutamine 0.214621236 0.192672302 0.363362303 0.07761426 0.052326756 0.050530653 0.473425884 0.245857305 0.202235179 0.144561824 0.353468573 0.50064034 0.383291421 0.114758115 0.372313373 0.29403713 0.122765121 0.094066224 0.533396285 0.533799488 0.088324566 0.08938931 0.524157619 0.09732566 0.084848138 0.098981793 0.089518234 0.091142238 0.106120334 0.091226694 0.070005288 0.070827251 0.111115359 0.046198907 0.068402157 0.048099655 0.438811938 0.344556836 0.137790816 0.493003229 0.284930304 0.337461855 Glycine 0.320828571 0.526437575 0.525078729 0.743777149 0.66141718 0.654225131 0.953977606 0.889002407 0.89876979 0.962759202 0.865830645 1.035653723 12.27965563 0.984106975 11.07862006 0.697177521 0.938720202 0.916522187 1.013529781 1.0028177 9.242066532 8.83198594 0.980457687 10.4520131 1.633760707 1.884162028 1.724686138 1.750755415 2.046035411 1.734202191 0.785233682 0.670486382 0.896490377 0.906623499 0.77243945 0.821149844 1.020519307 0.917042555 1.569866434 0.695048287 1.413306373 0.962587153 Aspartate 0.222158878 0.303864448 0.244547717 0.337640474 0.277791815 0.273862046 0.857791184 0.984722255 0.759788654 0.390240443 0.394847414 0.911251208 0.318743487 0.447994285 0.302009989 0.273788532 0.431380165 0.402216754 0.462102398 0.476521057 0.289507242 0.300205043 0.462217844 0.315448765 0.214596384 0.312723978 0.330725625 0.242510944 0.357141824 0.325784818 0.496946786 0.560263109 0.839806536 0.73642695 0.570573804 0.725624147 0.892460158 0.988797645 0.604036999 0.860953673 1.060884951 0.999525697 Asparagine 0.242933166 0.247679557 0.255020689 0.159152774 0.11707649 0.118756126 0.182267129 0.150313109 0.080184273 0.095179322 0.145174779 0.18962875 0.356024297 0.190970546 0.31246419 0.291656986 0.214397433 0.153181988 0.334137715 0.340997597 0.154264236 0.16020265 0.334261415 0.170543328 0.175650428 0.170280556 0.16453763 0.183542498 0.195551163 0.165534875 0.102029431 0.091635267 0.24024898 0.073790398 0.095087681 0.073726289 0.35209162 0.43162601 0.191396958 0.336434307 0.402171843 0.494735628 Serine 1.735123919 1.595280779 1.300756567 2.029647358 1.355152514 1.384734318 2.199381812 2.110155183 2.102742141 2.646482917 1.954715344 2.50987817 1.978289885 3.124690839 2.191209993 1.886741079 2.138994465 2.300740156 3.044942857 2.937836033 2.732660958 2.826848064 3.064354588 2.98721782 1.708834595 2.107862916 2.127976748 2.022088918 2.173605138 2.191161594 4.05589151 3.524868915 1.747188476 3.257952059 3.406709813 3.308675299 1.735137526 2.057276935 15.22017213 2.234448892 3.648454622 1.352531967 Glutamate 0.246087006 0.328901792 0.425818988 0.391704408 0.261603499 0.2634754 1.165142082 0.848489322 0.592146413 0.709683556 1.271788522 1.223410851 0.746921514 0.600599496 0.72471902 0.567727757 0.477469722 0.448956051 1.046314831 1.084524095 0.51865863 0.516484902 1.066864343 0.572419732 0.451451976 0.486627492 0.49523248 0.480041703 0.530766775 0.485094702 0.572672636 0.591461685 0.721486961 0.553804061 0.5975525 0.555601144 1.153806924 0.900847477 0.881455173 0.800205142 0.80916021 1.2231338 Lysine 0.117533724 0.148809534 0.179514531 0.196858983 0.117725673 0.109224491 0.226032725 0.217837115 0.173365249 0.206732393 0.220232351 0.225233522 0.194289855 0.185590511 0.180830281 0.194525736 0.175223052 0.173399211 0.208062362 0.220428582 0.148947249 0.146033644 0.209760569 0.162552282 0.16376349 0.174622577 0.191256006 0.17935665 0.183061264 0.190206755 0.163766393 0.170069328 0.184290608 0.159708233 0.17002321 0.166093915 0.253994065 0.257118523 0.188517869 0.250810515 0.261544805 0.271064839 Arginine 0.323948224 0.411528153 0.461001625 0.524759426 0.336855751 0.335480738 0.458298476 0.416993769 0.328652762 0.348029654 0.387039177 0.49331181 0.438348514 0.415146454 0.412114125 0.426280822 0.349608577 0.387333355 0.512507375 0.508749436 0.328175047 0.326669583 0.503092797 0.361433433 0.31795469 0.339482236 0.411220509 0.36478278 0.383249799 0.40208306 0.393441166 0.406800597 0.385763821 0.369563282 0.407582749 0.374419393 0.580503845 0.539631873 0.441240953 0.574249764 0.546584461 0.546298141 Histidine 0.234754366 0.278211113 0.309774983 0.34301948 0.212001178 0.211748095 0.309710991 0.289393271 0.288480978 0.277049935 0.301307874 0.340204104 0.335982731 0.322481895 0.293377837 0.299069522 0.313118949 0.303195106 0.343863352 0.351466433 0.282993418 0.280587442 0.3458421 0.313749756 0.280420123 0.317493606 0.324681922 0.31074043 0.362651548 0.336346791 0.326269651 0.325872915 0.279021412 0.319274271 0.30957184 0.325354044 1.393393605 0.305630624 0.617510902 1.372903579 0.342877704 0.28156271 NAD 0.279674933 0.348463301 0.359469004 0.412113573 0.274456662 0.280397558 0.409241922 0.394375869 0.357657023 0.357686452 0.350393461 0.431870892 0.396617563 0.397255072 0.387117681 0.387515341 0.365356755 0.360721079 0.395602575 0.384957626 0.315869959 0.3159488 0.391293885 0.349390413 0.324505309 0.357354561 0.37363465 0.355636749 0.381332425 0.377224087 0.339504803 0.331981296 0.319753485 0.32353737 0.335046995 0.321506019 0.412334935 0.404897234 0.33532928 0.408342188 0.42257718 0.421861086 NADPH 0.270013058 0.349395273 0.378461871 0.419348476 0.294903012 0.296131166 0.352925033 0.350196598 0.318925413 0.346587738 0.341559348 0.386152781 0.306997343 0.358889987 0.292273968 0.342043366 0.35274592 0.297614542 0.322133173 0.348855076 0.265321302 0.277277204 0.350463302 0.267334121 0.26142888 0.281693761 0.319971091 0.280823702 0.250818041 0.313004447 0.26861083 0.304232595 0.362211053 0.281199043 0.281802983 0.121140818 0.39120173 0.346848117 0.029194331 0.318481095 0.315053875 0.308742141 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name m/z KEGG_id Leucine 132.1019 C00123 Phenylalanine 166.0862 C00079 Isoleucine 132.1019 C00407 Methionine 150.0583 C00073 Tryptophan 205.0971 C00078 Proline 116.0706 C00148 Valine 118.0862 C00183 Tyrosine 182.0811 C00082 Alanine 90.0549 C00041 Threonine 120.0655 C00188 Glutamine 147.0764 C00064 Glycine 76.0393 C00037 Aspartate 134.0447 C00049 Asparagine 133.0607 C00152 Serine 106.0498 C00065 Glutamate 148.0604 C00025 Lysine 147.1128 C00047 Arginine 175.1189 C00062 Histidine 156.0767 C00135 NAD 664.1163 C00003 NADPH 746.0983 C00005 METABOLITES_END #END