#METABOLOMICS WORKBENCH Deepshikha_20211013_204226 DATATRACK_ID:2888 STUDY_ID:ST001956 ANALYSIS_ID:AN003188 PROJECT_ID:PR001243
VERSION             	1
CREATED_ON             	October 29, 2021, 11:50 am
#PROJECT
PR:PROJECT_TITLE                 	Footprint dynamics study
PR:PROJECT_TYPE                  	GC-MS quantitative analysis
PR:PROJECT_SUMMARY               	Data analysis at three time points- exponential, early and late stationary phase
PR:PROJECT_SUMMARY               	uncovered dynamic metabolite abundance implying metabolic rewiring of Rubrivivax
PR:PROJECT_SUMMARY               	benzoatilyticus JA2 cells, in response to glucose. To study dynamic changes in
PR:PROJECT_SUMMARY               	the metabolome, footprint analysis (exometabolome extracted from the spent media
PR:PROJECT_SUMMARY               	of glucose grown Rubrivivax benzoatilyticus cells), using GC-MS, was carried out
PR:PROJECT_SUMMARY               	at three time points- exponential phase (G3), early (G9) and late (G18)
PR:PROJECT_SUMMARY               	stationary phase. Metabolites were extracted in methanol, derivatized by adding
PR:PROJECT_SUMMARY               	BSTFA-TCMS to protect the functional groups and analysed by GC-MS. The analysis
PR:PROJECT_SUMMARY               	listed metabolic features at each time point, of which 149 metabolites were
PR:PROJECT_SUMMARY               	identified, based on the mass spectra comparison in the database (NIST
PR:PROJECT_SUMMARY               	similarity >700, Golm database), at one and/or other time point, while other
PR:PROJECT_SUMMARY               	metabolites remained unidentified. Identified metabolic features along with
PR:PROJECT_SUMMARY               	their respective peak area at G3, G9 and G18 were recorded and submitted to
PR:PROJECT_SUMMARY               	MetaboAnalyst 4.0 online software to identify significant metabolic pattern and
PR:PROJECT_SUMMARY               	variation. The result of the Hierarchical Clustering Analysis (HCA) shows that
PR:PROJECT_SUMMARY               	metabolites clustered into five groups based on the response pattern specifying
PR:PROJECT_SUMMARY               	the metabolic dissimilarity between the three samples. Group I, II and V
PR:PROJECT_SUMMARY               	comprises metabolites with high concentration in G18, G9 and G3 samples
PR:PROJECT_SUMMARY               	respectively, group III and IV includes metabolites whose concentration was high
PR:PROJECT_SUMMARY               	in two of the three samples. Pairwise score plot of principal component analysis
PR:PROJECT_SUMMARY               	(PCA) provided an overview of the separation pattern amongst the most
PR:PROJECT_SUMMARY               	significant principal components (PCs). To assess the significance of class
PR:PROJECT_SUMMARY               	discrimination, partial least squares - discriminant analysis (PLS-DA) was
PR:PROJECT_SUMMARY               	performed. The exometabolome samples were seen clearly separated by PLS-DA
PR:PROJECT_SUMMARY               	analysis with the R2 and Q2 value of 0.95 and 0.4 respectively indicating the
PR:PROJECT_SUMMARY               	goodness of fit and predictability, suggesting representative model for the
PR:PROJECT_SUMMARY               	difference in metabolomes. The Variable Importance in Projection (VIP scores)
PR:PROJECT_SUMMARY               	derived from PLS-DA model was used to ascertain key metabolic features
PR:PROJECT_SUMMARY               	significant for group separation. Metabolites with VIP score >1 were considered
PR:PROJECT_SUMMARY               	to have statistically contributed to the model. Forty metabolites were
PR:PROJECT_SUMMARY               	identified as statistically significant contributors to the model and were
PR:PROJECT_SUMMARY               	mainly accountable for group separation in the model. Metabolites were
PR:PROJECT_SUMMARY               	classified based on their chemical structure as alkanes (20%), sugars (28%),
PR:PROJECT_SUMMARY               	organic acid (17%), amino acid (10%), fatty acid (8%), nucleotide (3%) and
PR:PROJECT_SUMMARY               	others (5%). Amongst these forty metabolites, a total of 19, 25 and 33 were
PR:PROJECT_SUMMARY               	detected in G3, G9 and G18 samples respectively.
PR:INSTITUTE                     	University of Hyderabad
PR:DEPARTMENT                    	Department of Plant sciences
PR:LABORATORY                    	Bacterial discovery and metabolomics laboratory
PR:LAST_NAME                     	Gupta
PR:FIRST_NAME                    	Deepshikha
PR:ADDRESS                       	Dept. of Plant Sciences, University of Hyderabad, Hyderabad, India.
PR:EMAIL                         	deepshikha@uohyd.ac.in
PR:PHONE                         	+918985420802
PR:FUNDING_SOURCE                	Department of Science and Technology, Government of India
#STUDY
ST:STUDY_TITLE                   	Timecourse exometabolome analysis of glucose grown Rubrivivax benzoatilyticus
ST:STUDY_TITLE                   	cells
ST:STUDY_TYPE                    	Timecourse experiment
ST:STUDY_SUMMARY                 	Bacterial cells were grown on glucose under photoheterotrophic conditions for 18
ST:STUDY_SUMMARY                 	days. Spent media of cells, harvested at 3rd, 9th and 18th day of growth, was
ST:STUDY_SUMMARY                 	vacuum dried and the metabolome was extracted in methanol. The extracted
ST:STUDY_SUMMARY                 	metabolites were derivatized and analyzed using GC-MS.
ST:INSTITUTE                     	University of Hyderabad
ST:LAST_NAME                     	Gupta
ST:FIRST_NAME                    	Deepshikha
ST:ADDRESS                       	Dept. of Plant Sciences,
ST:EMAIL                         	deepshikha@uohyd.ac.in
ST:PHONE                         	+918985420802
#SUBJECT
SU:SUBJECT_TYPE                  	Bacteria
SU:SUBJECT_SPECIES               	Rubrivivax benzoatilyticus 
SU:TAXONOMY_ID                   	987059
SU:GENOTYPE_STRAIN               	JA2
SU:AGE_OR_AGE_RANGE              	3, 9 and 18 days
#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           	-	G3-01	Label:1-Exponential phase | Days:3	
SUBJECT_SAMPLE_FACTORS           	-	G3-02	Label:1-Exponential phase | Days:3	
SUBJECT_SAMPLE_FACTORS           	-	G3-03	Label:1-Exponential phase | Days:3	
SUBJECT_SAMPLE_FACTORS           	-	G3-04	Label:1-Exponential phase | Days:3	
SUBJECT_SAMPLE_FACTORS           	-	G3-05	Label:1-Exponential phase | Days:3	
SUBJECT_SAMPLE_FACTORS           	-	G3-06	Label:1-Exponential phase | Days:3	
SUBJECT_SAMPLE_FACTORS           	-	G9-01	Label:2-Early stationary phase | Days:9	
SUBJECT_SAMPLE_FACTORS           	-	G9-02	Label:2-Early stationary phase | Days:9	
SUBJECT_SAMPLE_FACTORS           	-	G9-03	Label:2-Early stationary phase | Days:9	
SUBJECT_SAMPLE_FACTORS           	-	G9-04	Label:2-Early stationary phase | Days:9	
SUBJECT_SAMPLE_FACTORS           	-	G9-05	Label:2-Early stationary phase | Days:9	
SUBJECT_SAMPLE_FACTORS           	-	G9-06	Label:2-Early stationary phase | Days:9	
SUBJECT_SAMPLE_FACTORS           	-	G18-01	Label:3-Late stationary phase | Days:18	
SUBJECT_SAMPLE_FACTORS           	-	G18-02	Label:3-Late stationary phase | Days:18	
SUBJECT_SAMPLE_FACTORS           	-	G18-03	Label:3-Late stationary phase | Days:18	
SUBJECT_SAMPLE_FACTORS           	-	G18-04	Label:3-Late stationary phase | Days:18	
SUBJECT_SAMPLE_FACTORS           	-	G18-05	Label:3-Late stationary phase | Days:18	
SUBJECT_SAMPLE_FACTORS           	-	G18-06	Label:3-Late stationary phase | Days:18	
#COLLECTION
CO:COLLECTION_SUMMARY            	Cells were harvested by centrifugation and the spent media was used for the
CO:COLLECTION_SUMMARY            	metabolome analysis.
CO:SAMPLE_TYPE                   	Bacterial cells
#TREATMENT
TR:TREATMENT_SUMMARY             	Bacterial cells were grown on D-glucose (22 mM) for 18 days under
TR:TREATMENT_SUMMARY             	photoheterotrophic conditions. Cells were harvested at 3rd, 9th and 18th day of
TR:TREATMENT_SUMMARY             	growth by centrifugation. The spent media of the bacterial cell culture was
TR:TREATMENT_SUMMARY             	evaporated to dryness and used for the footprint analysis using GC-MS.
TR:TREATMENT_COMPOUND            	D-glucose (dextrose)
TR:TREATMENT_DOSE                	22 mM
TR:TREATMENT_DOSEDURATION        	18 days
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	metabolites were extracted from dried culture supernatant in 1 ml methanol.
SP:SAMPLEPREP_SUMMARY            	Methanol extract (100 µl) was vacuum dried. The dried exometabolome samples
SP:SAMPLEPREP_SUMMARY            	were derivatized, to protect their functional groups, with 40 µl BSTFA
SP:SAMPLEPREP_SUMMARY            	(N,O-bis(trimethylsilyl)trifluoroacetamide) and TMCS (trimethylchlorosilane);
SP:SAMPLEPREP_SUMMARY            	incubated at 70 ○C for 4 h in dry bath and immediately analysed by GC-MS.
SP:PROCESSING_STORAGE_CONDITIONS 	-20℃
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Derivatized sample (1 µl) was analysed using HP-5 column (30 m, thickness 0.25
CH:CHROMATOGRAPHY_SUMMARY        	µm) in spitless mode with helium as carrier gas at a constant flow of 1.5
CH:CHROMATOGRAPHY_SUMMARY        	ml.min-1. Oven temperature was initially held at 70○C for 2 min: ramped to 250
CH:CHROMATOGRAPHY_SUMMARY        	○C by 10○C min-1; held for 1 min finally ramped to 280 ○C by 5○C min-1
CH:CHROMATOGRAPHY_SUMMARY        	and isocratic hold for 15 min (280 ○C).
CH:CHROMATOGRAPHY_TYPE           	GC
CH:INSTRUMENT_NAME               	Agilent 7890A
CH:COLUMN_NAME                   	Agilent HP5-MS (30m x 0.25mm, 0.25 um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Agilent 7890A
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	UNSPECIFIED
MS:MS_COMMENTS                   	Metabolic features were identified based on mass spectra comparison in the
MS:MS_COMMENTS                   	database (NIST similarity >700, Golm database).
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	peak area
MS_METABOLITE_DATA_START
Samples	G3-01	G3-02	G3-03	G3-04	G3-05	G3-06	G9-01	G9-02	G9-03	G9-04	G9-05	G9-06	G18-01	G18-02	G18-03	G18-04	G18-05	G18-06
Factors	Label:1-Exponential phase | Days:3	Label:1-Exponential phase | Days:3	Label:1-Exponential phase | Days:3	Label:1-Exponential phase | Days:3	Label:1-Exponential phase | Days:3	Label:1-Exponential phase | Days:3	Label:2-Early stationary phase | Days:9	Label:2-Early stationary phase | Days:9	Label:2-Early stationary phase | Days:9	Label:2-Early stationary phase | Days:9	Label:2-Early stationary phase | Days:9	Label:2-Early stationary phase | Days:9	Label:3-Late stationary phase | Days:18	Label:3-Late stationary phase | Days:18	Label:3-Late stationary phase | Days:18	Label:3-Late stationary phase | Days:18	Label:3-Late stationary phase | Days:18	Label:3-Late stationary phase | Days:18
Label	1-Exponential phase	1-Exponential phase	1-Exponential phase	1-Exponential phase	1-Exponential phase	1-Exponential phase	2-Early stationary phase	2-Early stationary phase	2-Early stationary phase	2-Early stationary phase	2-Early stationary phase	2-Early stationary phase	3-Late stationary phase	3-Late stationary phase	3-Late stationary phase	3-Late stationary phase	3-Late stationary phase	3-Late stationary phase
Days	3	3	3	3	3	3	9	9	9	9	9	9	18	18	18	18	18	18
1,2-Bishydroxyethane	23810737	26616571	23229295	21311105	47678484	23893807	36128680	35203886	48417692	24278008	34688673	22235388	36810506	35620346	23131458	31040848	37705504	27188723
11-Methyldodecanol	0	0	0	0	0	0	455572	0	252463	1884654	0	0	764721	0	0	0	0	0
1-Hexene, 3,5,5-trimethyl-	0	0	0	0	0	1149674	0	0	0	0	0	0	0	0	0	0	0	0
1-Hexene, 3,5-dimethyl-	0	0	0	0	0	59441	0	0	0	0	0	0	0	0	0	0	0	0
1-Hexene, 5-methyl-	0	0	0	470593	0	0	0	0	0	0	0	0	0	0	0	0	0	0
1-hydroxy-2-aminoethane	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1140156	2815563	0
1-Iodo-2-methylundecane	3622506	1018634	0	0	0	0	0	0	426599	0	0	281255	631033	0	0	0	0	0
1-Nonene, 4,6,8-trimethyl-	25415197	33517149	11335548	17298670	36264533	7618196	34150455	40922886	10796307	33179119	52717448	30928006	24011623	35979825	6306352	27941085	20884622	46933655
1-Octene, 3,7-dimethyl-	3169562	2220564	4415526	0	5290301	0	4497036	0	2622697	0	8282173	0	10303496	0	2221688	3852048	3222087	0
2,3,4-Trihydroxybutyric acid deriv.,	0	0	0	0	0	0	0	0	0	0	0	0	946305	1785126	0	0	0	922528
2,4,6,8-Tetramethyl-1-undecene	0	0	0	0	0	0	889269	0	0	0	0	0	0	0	0	0	0	0
2,4,6-Trimethyl-1-nonene	2617776	4598243	4946910	985515	5029394	0	0	4657552	0	0	380931	2616924	0	0	0	0	0	0
2,4a-Methanonaphthalen-74aH-one, 1,2,3,4,5,6-hexahydro-1,1,5,5-tetramethyl-, 2s-cis-	0	0	0	2498867	0	0	0	0	0	0	4384357	0	0	0	0	0	0	0
2-Butenedioic acid , ester	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	194431
2-Deoxy ribose O,O',O''--	0	0	0	0	0	0	0	0	30142589	0	0	0	0	0	0	0	0	0
3,6-1,4-cyclohexadiene	0	0	0	0	264579	0	0	0	0	0	0	0	0	0	0	0	0	0
3,6--1,4-cyclohexadiene	3519.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
3,6-Dioxa-2,7-disilaoctane, 2,2,4,7,7-pentamethyl-	0	1399794	0	2126216	3757987	0	9090055	5423556	3094273	557916	0	562039	4096533	5629001	2723137	5326441	17973450	10004154
3,7-Dioxa-2,8-disilanonan-5-one, 2,2,8,8-tetramethyl-	0	0	0	0	0	0	639278	0	0	0	0	0	0	117178	0	409695	148395	342454
3-Mannobiose,	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	12950962	37291170	0
3-Octene, 2,6-dimethyl-	0	0	0	0	0	0	0	0	3699368	0	0	0	0	4476446	0	0	4284423	8231248
3-Pyridinecarboxylic acid,	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Acetic acid, hydroxy-,	0	0	0	263537	0	0	1838176	1653122	0	0	0	818253	7626981	6975614	4843634	4213797	7489641	12272129
Ala-Gly	0	0	0	0	0	0	0	0	0	24278008	0	0	0	0	0	0	0	0
Azulene	65486461	0	0	64997646	68295367	0	0	0	0	0	70196207	0	0	0	0	0	0	77529684
Benzaldehyde, 4-propyl-	15355457	13599533	0	15467364	9633495	0	0	0	0	0	0	0	0	0	0	0	0	685284
Benzene, dichloro-	1112084	2449592	0	1321825	1061446	312293	350353	0	192020	121600	432029	0	503637	0	31677	280357	262296	59581
Benzoic acid	0	543262	18440	1375995	909080	2723.3	4865110	1347301	0	84044	390142	0	2621514	4695581	0	2508543	0	5327818
Benzoic acid, 2-hydroxy-, methyl ester	26352824	29265288	14051369	23536225	30999251	3604417	28873387	31189124	4482776	24714291	33801377	25883254	24606477	32028446	11230329	30736737	34553360	44634474
Benzoic acid, 3,5-bis1,1-dimethylethyl-4-hydroxy-, ethyl ester	0	0	0	10510272	0	0	0	0	0	0	0	0	16478721	0	0	14614961	0	0
Benzoic acid, 4-hydroxy-,	125423	1160550	425658	2116343	3550273	0	6560110	1717298	1069437	0	597327	232339	0	6602587	223463	410186	0	4729752
Bis-1,2-hydroxyethylene	0	0	0	0	0	0	750640	1558173	0	0	0	1543305	0	0	0	0	0	0
borate	954642	727776	0	159273	0	0	0	0	2532494	41334	0	210587	0	0	0	0	0	0
Butanedioic acid, ester	4042458	10104873	1618552	25119634	43713586	5824425	113308696	80302958	24957278	22372037	29143289	27685488	82501008	87527644	47261572	189941730	37201371	0
Butanedioic acid, hydroxy-, ester	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1693361	2355026	749600
Butanoic acid, 2-hydroxy-,	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2152273
Butanoic acid, 3-hydroxy-,	0	0	0	0	0	0	226164	87313	0	0	0	0	0	0	0	403413	2115549	2183763
carbamate	0	24560335	27216680	25522209	0	22004479	37317258	0	26125907	33596432	37935685	0	0	0	23694202	32912828	39154790	24634547
D- Erythrofuranose, ether isomer 2	0	0	0	0	0	0	0	345058390	0	0	0	24619133	0	29714990	0	69736127	13026410	22952606
D-Allofuranose, ether	0	0	0	0	0	0	0	0	0	0	0	0	70964832	0	0	0	0	0
D-Altrose,	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	17838672	0
D-Cellobiose,	0	0	0	0	0	0	535500	0	0	0	0	0	0	0	0	0	0	0
D-Citramalic acid,	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Decane	4495202	0	4237720.6	249166	9245770	1086981	3299109.29	2510081	3076678	3173414	5102935	8367653.8	5791897	3946934	1555652	4536173	1370631	772685
Decane, 2,3,5,8-tetramethyl-	0	0	0	0	0	0	763663	0	0	996664	2995116	0	0	1273130	0	0	1285877	0
Decane, 6-ethyl-2-methyl-	0	0	116964	0	123328	22624	0	0	0	0	801950	0	924689	0	130934	0	0	0
Deoxyribopyranose, ether	0	0	0	0	0	0	0	67324512	0	0	0	23453591	0	0	0	0	0	0
D-Erythronic acid delta-lactone, ether	0	0	0	0	134458	0	292392	0	0	0	0	0	0	135277	0	1175994	0	3666196
D-Erythro-Pentofuranose, 2-deoxy-	0	458956	0	0	0	0	26978737	0	0	0	0	0	0	0	0	0	0	0
D-Erythro-Pentopyranose, 2-deoxy	0	0	0	0	0	0	32075092	0	0	0	0	0	0	0	0	163851722	0	0
d-Erythrotetrofuranose,	87832996	201341493	0	199018123	151961384	0	0	0	0	157239941	123508139	0	0	0	37382698	0	0	0
D-Fructofuranose, ether isomer 1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	12461483	5376010
D-Glucose,	0	0	0	0	0	0	1055758	0	0	0	0	0	0	0	0	0	0	0
Dibutyl phthalate	66606679	274344	29456	0	39486774	0	0	0	0	0	888808	0	0	0	0	0	0	0
Diethyl Phthalate	97908219	87001775	49022452	110989869	47391451	0	135275281	269964249	32466037	68044918	0	110473153	153885856	37583658	16639576	112781530	0	95775062
DL-Phenylalanine	23810737	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
D-Lyxofuranose,	0	1370668	28845138	940761	0	0	142827	0	0	0	4080691	0	2437065	0	0	0	0	0
D-Mannopyranose,	0	0	0	0	0	27706486	0	0	0	60842949	0	0	0	0	0	0	0	0
Dodecane, 4,6-dimethyl-	5292986	1186598	0	315239	1012432	0	3083341	1044554	0	4622064	7685554	0	3422371	3416934	244989	2285873	3686413	395228
Dodecanoic acid,	0	0	0	0	4555.6	0	0	92646	0	0	0	0	0	0	0	0	0	0
Dodecanoic acid, 1-methylethyl ester	1907477	0	238659	0	278628	0	0	0	0	394100	0	0	0	1002161	0	0	0	0
Dodecanoic acid, propyl ester	0	0	0	1242104	0	0	0	0	0	0	0	0	0	0	0	76606	0	0
D-Ornithine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	802087
d-Proline, N-methoxycarbonyl-, heptyl ester	0	0	0	15234443	0	0	0	0	0	0	0	0	0	21065481	0	0	0	0
d-Proline, N-methoxycarbonyl-, nonyl ester	0	0	0	0	0	0	0	0	17404930	0	0	0	0	0	0	0	0	0
d-Proline, N-methoxycarbonyl-, undecyl ester	0	0	0	0	18871454	0	0	0	0	0	21218461	0	0	0	0	0	0	0
D-Talofuranose,	35232392	67190183	16122826	93260473	191397991	13154894	0	0	125150080	22649803	26495533	143593033	1276188	181443907	18492658	0	0	0
D-Talopyranose,	0	191271391	0	104193224	0	57422792	38643230	12749500	0	0	0	16314544	0	0	23218657	45852166	595920	0
D-Turanose,	0	0	0	0	1210664	0	15896907	869070	0	0	0	0	0	0	1499148	0	0	0
D-Xylopyranose,	188058946	0	4268802	116263684	0	0	6228477	0	0	31509054	0	0	0	0	0	4211525	0	0
D-Xylopyranose, ether	0	0	0	0	0	0	12119719	0	0	0	19896087	0	0	174059737	0	0	0	0
D-Xylose,	0	0	59677464	0	0	0	0	0	0	0	0	0	0	0	0	0	1522653	0
D-Xylulose	0	0	0	0	539399	0	0	0	0	0	0	0	0	0	0	0	0	0
Eicosanoic acid,	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	858341
Ethanedioic acid, ester	4083606	5277976	3775380	0	5500735	0	28465175	0	0	0	0	0	0	0	0	0	0	0
Ethanol,	0	0	0	15234443	0	0	0	0	17404930	0	21218461	0	0	0	94.281	0	0	0
Ethylamine	0	0	0	0	0	0	2275786	0	0	0	2332288	0	0	0	0	0	0	0
D-Galactopyranose,	0	50178267	0	0	0	0	0	0	0	0	0	0	4041721	0	0	0	0	2630070
Glucofuranoside, methyl -, D-	70557376	0	5009382	0	0	40707083	0	0	16616197	0	0	0	0	0	3115546	0	0	0
Glucopyranose,	0	0	50424909	0	0	13605863	783166	0	20358051	142595033	0	0	0	0	0	163851722	0	0
Glucopyranose, phosphate	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	884011
Glycerol, ether	3202042	363670	331704	299269	4926768	0	4975482	4186741	531846	597466	0	1914698	36474993	6142454	2814934	11554757	9526669	26030342
Heptacosane	236142	0	0	0	2274111	749307	0	0	0	0	6891250	0	284802	0	0	4920545	8582716	14722876
Hexadecane	12102865	12473154	1696376	6732692	26573903	6696377	1700622	12665319	3417415	14527868	23695308	6618754	6487061	17678081	2139609	19364178.4	26377486	27094143
Hexadecanoic acid,	0	0	43109447	71622344	0	0	0	0	0	50960980	0	0	0	0	0	0	0	0
Hexane, 3,3-dimethyl-	0	78247	0	0	30928301	11885	0	500249	215843	219820	0	0	0	0	0	0	0	0
Hydroxyisobutyric acid	0	0	0	0	0	0	0	0	134784	0	0	0	0	0	0	0	0	0
Hydroxypyruvic acid, ,	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5871463
l-2-Aminobutyric acid,	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	754792
L-2-Aminobutyric acid, N-dimethylaminomethylene-, butyl ester	0	0	0	0	0	0	0	0	0	0	0	0	0	0	116810	0	0	0
l-Alanine,	0	0	0	0	193419	0	35034637	22098425	785011	0	10775586	1176673	11452106	12446345	4592830	38073642	62900427	28795200
l-Aspartic acid, ester	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Levoglucosan,	0	15188913	0	28896371	13344079	14764901	0	0	0	45298913	24469675	0	73226937	0	0	0	93896358	0
l-Galactopyranoside, methyl 6-deoxy-2,3,4-	0	0	0	21042153	0	0	0	0	0	0	0	0	0	0	0	0	0	0
L-Isoleucine,	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	23312492
L-Lactic acid,	0	0	0	0	0	0	0	0	0	0	0	66743184	0	0	0	0	0	0
l-Leucine,	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1610410	0	3511001
L-Norleucine,	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
L-Norvaline,	0	0	0	0	0	0	0	0	0	0	0	0	0	0	476471	2993860	0	0
L-Valine,	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3383677	5122738
Lys-Met-Arg	0	0	0	0	0	0	1679422	0	0	0	0	0	0	0	0	0	0	0
Lyxose,	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	77798	0	584140
Malonic acid, bis2-ethyl ester	0	0	0	0	0	0	1354980	0	0	0	0	0	0	0	0	691044	0	0
Maltose,	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3846369
Mannose, 6-deoxy,L-	0	0	0	0	0	0	0	1653743	0	0	0	0	0	0	0	10133610	20998765	0
Melibiose,	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	829034	0
meso-Erythritol, ether	0	0	0	0	0	0	0	280253	0	0	0	0	0	0	0	0	16380651	52054047
N,O-valine	0	0	0	0	0	0	0	0	109.94	0	0	0	0	0	0	0	0	0
N-Acetyl-D-glucosamine, ether	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1013158	620058
Naphthalene	0	73584796	45672447	0	0	38168316	34740044	43931806	0	48748943	0	39638687	50307084	54915281	27856467	52633466	63308833	0
Nonadecane	8397951	9179007	539913	2903963	10605716	751094	0	3035580	122084	909861	9894997	554399	6406357	1863375	0	5804974	6907544	0
Nonane, 2,6-dimethyl-	0	0	2034696	0	0	3071738	2491190	3536824	2896512	0	0	0	2807544	4550048	1881479	4525203	6655142	4885289
Octadecanoic acid,	71566892	0	0	103483485	141070288	15882824	15331022	122655785	42985549	16472491	0	47853409	103142214	0	25665771	0	0	0
Octane, 2,3,6,7-tetramethyl-	0	0	0	59868	1188184	0	0	0	0	0	26436	0	0	0	1412197	0	1506657	0
Octane, 3,3-dimethyl-	1983274	1925530	2150024	0	3660527	0	2801935	3327060	0	1740629	2500073	0	2316184	372219	2546619	1288048	0	2652851
Octane, 4-ethyl-	289185	0	433660	994021	0	726130	1272118	661972	0	1298905	1139187	943220	911738	1047473	428073	818592	929053	0
Oxalic acid, allyl dodecyl ester	0	0	0	0	0	0	0	0	0	0	0	972766	0	0	0	0	0	0
Oxalic acid, allyl hexadecyl ester	0	0	0	0	0	811487	0	0	0	20583	0	0	198275	0	0	17205946	0	0
Oxalic acid, allyl octadecyl ester	0	0	0	0	0	0	0	0	0	0	0	0	0	222820	0	1170566	0	0
Oxalic acid, allyl pentadecyl ester	0	0	0	52019	0	0	0	0	0	0	0	0	398825	0	0	0	0	0
Oxalic acid, allyl tetradecyl ester	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	40430	0
Oxalic acid, allyl tridecyl ester	0	710122	0	0	0	184350	0	0	0	364174	0	1234842	0	0	1158523	0	0	221648
Oxalic acid, isobutyl nonyl ester	0	0	0	0	0	0	0	0	0	0	273180	0	0	0	0	0	0	0
Oxalic acid, isobutyl octyl ester	0	0	0	0	350612	0	0	0	0	0	0	0	0	0	0	0	0	0
Pentanoic acid, 3-methylbutyl ester	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1854703	0	0
Pentanoic acid, 4-methyl-2-hydroxy-,	0	0	0	0	0	0	0	0	0	0	0	0	0	62820	0	0	0	176350
Phytol	328704	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Propanetriol, 2-methyl-,	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	460157	0
Propanoic acid, 2,3-bishydroxy-,	0	0	0	0	0	0	0	0	0	0	0	0	0	1001864	0	3015703	4009519	10528002
Propanoic acid, 2-hydroxy-,	62618197	72155888	39900657	114299212	160878916	49824101	131931010	155400195	102021813	63007693	75426435	66743184	130001048	133264244	74193024	119778354	42450316	40930269
Propanoic acid, 2-methyl-2,3-bishydroxy-,	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Propanoic acid, 2-oxo-,	77481	0	0	0	0	0	0	0	0	0	0	0	653126	0	0	0	0	0
Pyrimidine, 5-methyl-2,4-bishydroxy-	0	0	0	0	0	0	1893944	2381398	0	0	0	0	486185	0	0	0	2554357	2820286
Ribitol,	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	347065	7094327	0
S-4-Chlorophenyl 3-4-ethoxyphenyl-2-propenethioate	0	0	131376	0	0	19180	0	0	0	0	0	0	0	0	0	6994.3	0	0
Ser-Pro	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1644304	0
Silane, 1-cyclohexen-1-yloxytrimethyl-	4744482	5071821	13799186	5432268	4828088	12692719	22845151	8355515	5282907	22970846	0	16248092	22059982	23190040	12735313	14713460	18255280	5988621
Silane, 2-cyclohexen-1-yloxytrimethyl-	0	0	0	0	0	0	0	0	0	0	21035295	0	0	0	0	0	0	0
Silane, 2-furanylmethoxytrimethyl-	0	0	762428	410122	2584470	1386092	1921823	1225110	186388	1211633	1957686	0	1764649	1374603	0	1107650	1161099	0
Silane, cyclohexyloxytrimethyl-	3571272	5975517	5310551	4074084	3641084	5057880	8021817	6928786	5550095	5064146	6426377	5030769	6058554	6524869	4529887	5148606	6601126	3642490
Silanol, trimethyl-, carbonate 21	16703766	13394107	0	15234443	18871454	0	0	0	4885510	0	5539412	0	1964184	7300815	0	0	0	0
Silanol, trimethyl-, phosphate 31	152226993	26346399	17718201	0	17772631	0	3028356	0	0	0	0	0	0	0	3522723	22290528	0	0
Tetradecane, 1-iodo-	114731	0	0	0	0	0	0	0	0	0	796216	72108	274876	44823	0	0	0	277038
Tetradecanoic acid,	492268	5463094	405220	1714118	1306980	152183	35520908	0	0	163295	0	0	0	0	0	0	0	0
Tetrasiloxane, decamethyl-	0	0	201632	0	0	0	2769178	1469314	0	0	0	0	0	1971.2	0	65786	0	0
Tetratetracontane	0	0	0	0	0	0	1415901	0	0	1195981	1017880	250642	0	268339	0	787524	1993408	0
trehalose	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	26681284
Tridecane	0	1036333	602552	2503271	0	528250	0	0	696397	0	0	0	0	911343	5149402	0	1136706	0
Tridecane, 3-methyl-	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Trifluoromethyl-methyl ketone	88828963	0	0	0	107332851	0	70885821	83049454	0	17679071	65646527	50371695	0	0	0	74389241	1645352	0
Trishydroxymethylaminomethane, O,O',O''- ether	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	149819
Trisiloxane, octamethyl-	0	0	0	0	0	15461079	17143071	15466047	0	0	17954343	0	36575024	39852472	1468131	0	0	0
Undecane	0	0	0	0	0	0	0	112290	0	1519499	0	1003920	0	0	0	1854703	0	0
Undecane, 4,7-dimethyl-	136224	4429968	0	0	0	14891	0	0	54151	1780255	0	0	21440103	574675	0	0	0	0
Urea	0	0	2034696	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name
Label
Days
1,2-Bishydroxyethane
11-Methyldodecanol
1-Hexene, 3,5,5-trimethyl-
1-Hexene, 3,5-dimethyl-
1-Hexene, 5-methyl-
1-hydroxy-2-aminoethane
1-Iodo-2-methylundecane
1-Nonene, 4,6,8-trimethyl-
1-Octene, 3,7-dimethyl-
2,3,4-Trihydroxybutyric acid deriv.,
2,4,6,8-Tetramethyl-1-undecene
2,4,6-Trimethyl-1-nonene
2,4a-Methanonaphthalen-74aH-one, 1,2,3,4,5,6-hexahydro-1,1,5,5-tetramethyl-, 2s-cis-
2-Butenedioic acid , ester
2-Deoxy ribose O,O',O''--
3,6-1,4-cyclohexadiene
3,6--1,4-cyclohexadiene
3,6-Dioxa-2,7-disilaoctane, 2,2,4,7,7-pentamethyl-
3,7-Dioxa-2,8-disilanonan-5-one, 2,2,8,8-tetramethyl-
3-Mannobiose,
3-Octene, 2,6-dimethyl-
3-Pyridinecarboxylic acid,
Acetic acid, hydroxy-,
Ala-Gly
Azulene
Benzaldehyde, 4-propyl-
Benzene, dichloro-
Benzoic acid
Benzoic acid, 2-hydroxy-, methyl ester
Benzoic acid, 3,5-bis1,1-dimethylethyl-4-hydroxy-, ethyl ester
Benzoic acid, 4-hydroxy-,
Bis-1,2-hydroxyethylene
borate
Butanedioic acid, ester
Butanedioic acid, hydroxy-, ester
Butanoic acid, 2-hydroxy-,
Butanoic acid, 3-hydroxy-,
carbamate
D- Erythrofuranose, ether isomer 2
D-Allofuranose, ether
D-Altrose,
D-Cellobiose,
D-Citramalic acid,
Decane
Decane, 2,3,5,8-tetramethyl-
Decane, 6-ethyl-2-methyl-
Deoxyribopyranose, ether
D-Erythronic acid delta-lactone, ether
D-Erythro-Pentofuranose, 2-deoxy-
D-Erythro-Pentopyranose, 2-deoxy
d-Erythrotetrofuranose,
D-Fructofuranose, ether isomer 1
D-Glucose,
Dibutyl phthalate
Diethyl Phthalate
DL-Phenylalanine
D-Lyxofuranose,
D-Mannopyranose,
Dodecane, 4,6-dimethyl-
Dodecanoic acid,
Dodecanoic acid, 1-methylethyl ester
Dodecanoic acid, propyl ester
D-Ornithine
d-Proline, N-methoxycarbonyl-, heptyl ester
d-Proline, N-methoxycarbonyl-, nonyl ester
d-Proline, N-methoxycarbonyl-, undecyl ester
D-Talofuranose,
D-Talopyranose,
D-Turanose,
D-Xylopyranose,
D-Xylopyranose, ether
D-Xylose,
D-Xylulose
Eicosanoic acid,
Ethanedioic acid, ester
Ethanol,
Ethylamine
D-Galactopyranose,
Glucofuranoside, methyl -, D-
Glucopyranose,
Glucopyranose, phosphate
Glycerol, ether
Heptacosane
Hexadecane
Hexadecanoic acid,
Hexane, 3,3-dimethyl-
Hydroxyisobutyric acid
Hydroxypyruvic acid, ,
l-2-Aminobutyric acid,
L-2-Aminobutyric acid, N-dimethylaminomethylene-, butyl ester
l-Alanine,
l-Aspartic acid, ester
Levoglucosan,
l-Galactopyranoside, methyl 6-deoxy-2,3,4-
L-Isoleucine,
L-Lactic acid,
l-Leucine,
L-Norleucine,
L-Norvaline,
L-Valine,
Lys-Met-Arg
Lyxose,
Malonic acid, bis2-ethyl ester
Maltose,
Mannose, 6-deoxy,L-
Melibiose,
meso-Erythritol, ether
N,O-valine
N-Acetyl-D-glucosamine, ether
Naphthalene
Nonadecane
Nonane, 2,6-dimethyl-
Octadecanoic acid,
Octane, 2,3,6,7-tetramethyl-
Octane, 3,3-dimethyl-
Octane, 4-ethyl-
Oxalic acid, allyl dodecyl ester
Oxalic acid, allyl hexadecyl ester
Oxalic acid, allyl octadecyl ester
Oxalic acid, allyl pentadecyl ester
Oxalic acid, allyl tetradecyl ester
Oxalic acid, allyl tridecyl ester
Oxalic acid, isobutyl nonyl ester
Oxalic acid, isobutyl octyl ester
Pentanoic acid, 3-methylbutyl ester
Pentanoic acid, 4-methyl-2-hydroxy-,
Phytol
Propanetriol, 2-methyl-,
Propanoic acid, 2,3-bishydroxy-,
Propanoic acid, 2-hydroxy-,
Propanoic acid, 2-methyl-2,3-bishydroxy-,
Propanoic acid, 2-oxo-,
Pyrimidine, 5-methyl-2,4-bishydroxy-
Ribitol,
S-4-Chlorophenyl 3-4-ethoxyphenyl-2-propenethioate
Ser-Pro
Silane, 1-cyclohexen-1-yloxytrimethyl-
Silane, 2-cyclohexen-1-yloxytrimethyl-
Silane, 2-furanylmethoxytrimethyl-
Silane, cyclohexyloxytrimethyl-
Silanol, trimethyl-, carbonate 21
Silanol, trimethyl-, phosphate 31
Tetradecane, 1-iodo-
Tetradecanoic acid,
Tetrasiloxane, decamethyl-
Tetratetracontane
trehalose
Tridecane
Tridecane, 3-methyl-
Trifluoromethyl-methyl ketone
Trishydroxymethylaminomethane, O,O',O''- ether
Trisiloxane, octamethyl-
Undecane
Undecane, 4,7-dimethyl-
Urea
METABOLITES_END
#END