#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