#METABOLOMICS WORKBENCH Shiyang_Song200411_20210910_115334 DATATRACK_ID:2833 STUDY_ID:ST001917 ANALYSIS_ID:AN003115 PROJECT_ID:000000
VERSION             	1
CREATED_ON             	September 13, 2021, 5:34 pm
#PROJECT
PR:PROJECT_TITLE                 	Myocardial Rev-erb-mediated diurnal metabolic rhythm
PR:PROJECT_SUMMARY               	Agonists and antagonists of nuclear receptor Rev-erbα/β, key components of the
PR:PROJECT_SUMMARY               	circadian clock, can benefit the heart. Here, we show that mice with
PR:PROJECT_SUMMARY               	cardiomyocyte-specific knockout (KO) of Rev-erbα/β display progressive cardiac
PR:PROJECT_SUMMARY               	dilation and lethal heart failure. Inducible ablation of Rev-erbα/β in adult
PR:PROJECT_SUMMARY               	hearts causes similar phenotypes. Impaired fatty acid oxidation in the KO
PR:PROJECT_SUMMARY               	myocardium, particularly in the light cycle, precedes contractile dysfunctions
PR:PROJECT_SUMMARY               	with a reciprocal overreliance on carbohydrate utilization, particularly in the
PR:PROJECT_SUMMARY               	dark cycle. These findings delineate temporal coordination between
PR:PROJECT_SUMMARY               	clock-mediated anticipation and nutrient-induced response in myocardial
PR:PROJECT_SUMMARY               	metabolism.
PR:INSTITUTE                     	Baylor College of Medicine
PR:LAST_NAME                     	Song
PR:FIRST_NAME                    	Shiyang
PR:ADDRESS                       	One Baylor Plaza, Houston, TX ,77030.
PR:EMAIL                         	shiyangs@bcm.edu
PR:PHONE                         	7137983159
#STUDY
ST:STUDY_TITLE                   	Myocardial Rev-erb-mediated diurnal metabolic rhythm (Part 3/3)
ST:STUDY_SUMMARY                 	The snap-frozen mouse heart ventricles that was harvested at ZT6 or ZT18 from
ST:STUDY_SUMMARY                 	both WT and Rev-erb cardiomyocytes specific KO mice were used for metabolomics
ST:STUDY_SUMMARY                 	study.
ST:INSTITUTE                     	Baylor College of Medicine
ST:LAST_NAME                     	Song
ST:FIRST_NAME                    	Shiyang
ST:ADDRESS                       	One Baylor Plaza
ST:EMAIL                         	shiyangs@bcm.edu
ST:PHONE                         	7137983159
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:AGE_OR_AGE_RANGE              	10 weeks
SU:GENDER                        	Male
#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           	-	WT_ZT6_1	Group:WT_ZT6 | Genotype:wild type control | Experimental variables:WT mouse heart ventrcle harvest at ZT6	age(weeks)=10; species=mouse; strain=C57bl/6; RAW_FILE_NAME=RevCKOzt.zip; Tissue=heart
SUBJECT_SAMPLE_FACTORS           	-	WT_ZT6_2	Group:WT_ZT6 | Genotype:wild type control | Experimental variables:WT mouse heart ventrcle harvest at ZT6	age(weeks)=10; species=mouse; strain=C57bl/6; RAW_FILE_NAME=RevCKOzt.zip; Tissue=heart
SUBJECT_SAMPLE_FACTORS           	-	WT_ZT6_3	Group:WT_ZT6 | Genotype:wild type control | Experimental variables:WT mouse heart ventrcle harvest at ZT6	age(weeks)=10; species=mouse; strain=C57bl/6; RAW_FILE_NAME=RevCKOzt.zip; Tissue=heart
SUBJECT_SAMPLE_FACTORS           	-	KO_ZT6_1	Group:KO_ZT6 | Genotype:Rev-erb cardiomyocyte specific knock out | Experimental variables:KO mouse heart ventrcle harvest at ZT6	age(weeks)=10; species=mouse; strain=C57bl/6; RAW_FILE_NAME=RevCKOzt.zip; Tissue=heart
SUBJECT_SAMPLE_FACTORS           	-	KO_ZT6_2	Group:KO_ZT6 | Genotype:Rev-erb cardiomyocyte specific knock out | Experimental variables:KO mouse heart ventrcle harvest at ZT6	age(weeks)=10; species=mouse; strain=C57bl/6; RAW_FILE_NAME=RevCKOzt.zip; Tissue=heart
SUBJECT_SAMPLE_FACTORS           	-	KO_ZT6_3	Group:KO_ZT6 | Genotype:Rev-erb cardiomyocyte specific knock out | Experimental variables:KO mouse heart ventrcle harvest at ZT6	age(weeks)=10; species=mouse; strain=C57bl/6; RAW_FILE_NAME=RevCKOzt.zip; Tissue=heart
SUBJECT_SAMPLE_FACTORS           	-	WT_ZT18_1	Group:WT_ZT18 | Genotype:wild type control | Experimental variables:WT mouse heart ventrcle harvest at ZT18	age(weeks)=10; species=mouse; strain=C57bl/6; RAW_FILE_NAME=RevCKOzt.zip; Tissue=heart
SUBJECT_SAMPLE_FACTORS           	-	WT_ZT18_2	Group:WT_ZT18 | Genotype:wild type control | Experimental variables:WT mouse heart ventrcle harvest at ZT18	age(weeks)=10; species=mouse; strain=C57bl/6; RAW_FILE_NAME=RevCKOzt.zip; Tissue=heart
SUBJECT_SAMPLE_FACTORS           	-	WT_ZT18_3	Group:WT_ZT18 | Genotype:wild type control | Experimental variables:WT mouse heart ventrcle harvest at ZT18	age(weeks)=10; species=mouse; strain=C57bl/6; RAW_FILE_NAME=RevCKOzt.zip; Tissue=heart
SUBJECT_SAMPLE_FACTORS           	-	KO_ZT18_1	Group:KO_ZT18 | Genotype:Rev-erb cardiomyocyte specific knock out | Experimental variables:KO mouse heart ventrcle harvest at ZT18	age(weeks)=10; species=mouse; strain=C57bl/6; RAW_FILE_NAME=RevCKOzt.zip; Tissue=heart
SUBJECT_SAMPLE_FACTORS           	-	KO_ZT18_2	Group:KO_ZT18 | Genotype:Rev-erb cardiomyocyte specific knock out | Experimental variables:KO mouse heart ventrcle harvest at ZT18	age(weeks)=10; species=mouse; strain=C57bl/6; RAW_FILE_NAME=RevCKOzt.zip; Tissue=heart
SUBJECT_SAMPLE_FACTORS           	-	KO_ZT18_3	Group:KO_ZT18 | Genotype:Rev-erb cardiomyocyte specific knock out | Experimental variables:KO mouse heart ventrcle harvest at ZT18	age(weeks)=10; species=mouse; strain=C57bl/6; RAW_FILE_NAME=RevCKOzt.zip; Tissue=heart
#COLLECTION
CO:COLLECTION_SUMMARY            	Snap-frozen heart ventricles were collected from both WT and Rev-erb
CO:COLLECTION_SUMMARY            	cardiomyocyte-specific KO mice at ZT6 or ZT18
CO:SAMPLE_TYPE                   	Heart
#TREATMENT
TR:TREATMENT_SUMMARY             	No special treatment
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Heart ventricle tissues were harvested from male mice at 2.5 months of age (n =
SP:SAMPLEPREP_SUMMARY            	3 at each condition) and snap-frozen in liquid nitrogen. Data were acquired in
SP:SAMPLEPREP_SUMMARY            	multiple reaction monitoring (MRM) using Agilent QQQ LC-MS systems. Separation
SP:SAMPLEPREP_SUMMARY            	of TCA and glycolysis metabolites were performed using 5 mM ammonium acetate in
SP:SAMPLEPREP_SUMMARY            	water as buffer pH 9.9 (A), and 100% acetonitrile as buffer (B) using Luna 3 µM
SP:SAMPLEPREP_SUMMARY            	NH2 column (Phenomenex, Torrance, CA) and measured 6495 triple quadrupole mass
SP:SAMPLEPREP_SUMMARY            	spectrometer via ESI negative mode (Agilent Technologies, Santa Clara, CA). The
SP:SAMPLEPREP_SUMMARY            	Gradient used is as follows: 0-20 min-80% B (Flow rate 0.2ml/min); 20-20.10 min-
SP:SAMPLEPREP_SUMMARY            	80% to 2 % B; 20.10-25 min-2% B (Flow rate 0.3ml/min); 25-30 min 80% B (Flowrate
SP:SAMPLEPREP_SUMMARY            	0.35ml/min); 30-35 min-80%B (Flow rate 0.4ml/min); 35-38 min 80% B (Flow rate
SP:SAMPLEPREP_SUMMARY            	0.4ml/min); followed by re-equilibration at the end of the gradient to the
SP:SAMPLEPREP_SUMMARY            	initial starting condition 80% B at Flow rate of 0.2 ml/min. Separation and
SP:SAMPLEPREP_SUMMARY            	measurement of amino acids were performed using Zorbax eclipse XDB C-18, 1.8
SP:SAMPLEPREP_SUMMARY            	micron, 4.6 x 100 mm column on 6495 triple quadrupole mass spectrometer via ESI
SP:SAMPLEPREP_SUMMARY            	Positive mode (Agilent Technologies, Santa Clara, CA). Mobile phases A and B
SP:SAMPLEPREP_SUMMARY            	were 0.1% formic acid in water and acetonitrile, respectively. The gradient used
SP:SAMPLEPREP_SUMMARY            	is as follows: 0 min-2% B; 6 min- 2% of B, 6.5 min-30 % B, 7 min- 90% of B, 12
SP:SAMPLEPREP_SUMMARY            	min 95% of B, 13 min 2% of B followed by re-equilibration at the end of the
SP:SAMPLEPREP_SUMMARY            	gradient 20 min to the initial starting condition 2% of B. Flow rate: 0.2
SP:SAMPLEPREP_SUMMARY            	ml/min. Separation and measurement of CoA's and carnitines were performed using
SP:SAMPLEPREP_SUMMARY            	Zorbax eclipse XDB C-18, 1.8 micron, 4.6 x 100 mm column on 6495 triple
SP:SAMPLEPREP_SUMMARY            	quadrupole mass spectrometer via ESI Positive mode (Agilent Technologies, Santa
SP:SAMPLEPREP_SUMMARY            	Clara, CA). Mobile phases A and B were 0.1% formic acid in water and
SP:SAMPLEPREP_SUMMARY            	acetonitrile, respectively. Gradient used is as follows: 0 min-2% B; 6 min- 2%
SP:SAMPLEPREP_SUMMARY            	of B, 6.5 min-30 % B, 7 min- 90% of B, 12 min 95% of B,13 min 2% of B followed
SP:SAMPLEPREP_SUMMARY            	by re-equilibration at end of the gradient 20 min to the initial starting
SP:SAMPLEPREP_SUMMARY            	condition 2% of B. Flow rate: 0.2 ml/min. Separation and measurement of
SP:SAMPLEPREP_SUMMARY            	nucleotides were performed using Zorbax eclipse XDB C-18, 1.8 micron, 4.6 x 100
SP:SAMPLEPREP_SUMMARY            	mm column on 6495 triple quadrupole mass spectrometer via ESI Positive mode
SP:SAMPLEPREP_SUMMARY            	(Agilent Technologies, Santa Clara, CA). Mobile phases A and B were 0.1% formic
SP:SAMPLEPREP_SUMMARY            	acid in water and acetonitrile, respectively. The gradient used is as follows:
SP:SAMPLEPREP_SUMMARY            	0-6 min 2% B, 6-6.50 min 30% B, 7-12 min 95% B, 12-13 min 2% B, and
SP:SAMPLEPREP_SUMMARY            	re-equilibration till the end of the gradient 20 min. Flow rate: 0.2 ml/min).
SP:SAMPLEPREP_SUMMARY            	The data were normalized with internal standards, and log2 transformed on a
SP:SAMPLEPREP_SUMMARY            	per-sample, per-method basis. Statistical analyses were performed with either
SP:SAMPLEPREP_SUMMARY            	ANOVA or t-test in R Studio (R Studio Inc., Boston, MA). Differential
SP:SAMPLEPREP_SUMMARY            	metabolites were identified by adjusting the p-values for multiple testing at an
SP:SAMPLEPREP_SUMMARY            	FDR (Benjamini Hochberg method) threshold of <0.25.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Separation of TCA and glycolysis metabolites were performed using 5 mM ammonium
CH:CHROMATOGRAPHY_SUMMARY        	acetate in water as buffer pH 9.9 (A), and 100% acetonitrile as buffer (B) using
CH:CHROMATOGRAPHY_SUMMARY        	Luna 3 µM NH2 column (Phenomenex, Torrance, CA) and measured 6495 triple
CH:CHROMATOGRAPHY_SUMMARY        	quadrupole mass spectrometer via ESI negative mode (Agilent Technologies, Santa
CH:CHROMATOGRAPHY_SUMMARY        	Clara, CA). The Gradient used is as follows: 0-20 min-80% B (Flow rate
CH:CHROMATOGRAPHY_SUMMARY        	0.2ml/min); 20-20.10 min- 80% to 2 % B; 20.10-25 min-2% B (Flow rate 0.3ml/min);
CH:CHROMATOGRAPHY_SUMMARY        	25-30 min 80% B (Flowrate 0.35ml/min); 30-35 min-80%B (Flow rate 0.4ml/min);
CH:CHROMATOGRAPHY_SUMMARY        	35-38 min 80% B (Flow rate 0.4ml/min); followed by re-equilibration at the end
CH:CHROMATOGRAPHY_SUMMARY        	of the gradient to the initial starting condition 80% B at Flow rate of 0.2
CH:CHROMATOGRAPHY_SUMMARY        	ml/min. Separation and measurement of amino acids were performed using Zorbax
CH:CHROMATOGRAPHY_SUMMARY        	eclipse XDB C-18, 1.8 micron, 4.6 x 100 mm column on 6495 triple quadrupole mass
CH:CHROMATOGRAPHY_SUMMARY        	spectrometer via ESI Positive mode (Agilent Technologies, Santa Clara, CA).
CH:CHROMATOGRAPHY_SUMMARY        	Mobile phases A and B were 0.1% formic acid in water and acetonitrile,
CH:CHROMATOGRAPHY_SUMMARY        	respectively. The gradient used is as follows: 0 min-2% B; 6 min- 2% of B, 6.5
CH:CHROMATOGRAPHY_SUMMARY        	min-30 % B, 7 min- 90% of B, 12 min 95% of B, 13 min 2% of B followed by
CH:CHROMATOGRAPHY_SUMMARY        	re-equilibration at the end of the gradient 20 min to the initial starting
CH:CHROMATOGRAPHY_SUMMARY        	condition 2% of B. Flow rate: 0.2 ml/min. Separation and measurement of CoA's
CH:CHROMATOGRAPHY_SUMMARY        	and carnitines were performed using Zorbax eclipse XDB C-18, 1.8 micron, 4.6 x
CH:CHROMATOGRAPHY_SUMMARY        	100 mm column on 6495 triple quadrupole mass spectrometer via ESI Positive mode
CH:CHROMATOGRAPHY_SUMMARY        	(Agilent Technologies, Santa Clara, CA). Mobile phases A and B were 0.1% formic
CH:CHROMATOGRAPHY_SUMMARY        	acid in water and acetonitrile, respectively. Gradient used is as follows: 0
CH:CHROMATOGRAPHY_SUMMARY        	min-2% B; 6 min- 2% of B, 6.5 min-30 % B, 7 min- 90% of B, 12 min 95% of B,13
CH:CHROMATOGRAPHY_SUMMARY        	min 2% of B followed by re-equilibration at end of the gradient 20 min to the
CH:CHROMATOGRAPHY_SUMMARY        	initial starting condition 2% of B. Flow rate: 0.2 ml/min. Separation and
CH:CHROMATOGRAPHY_SUMMARY        	measurement of nucleotides were performed using Zorbax eclipse XDB C-18, 1.8
CH:CHROMATOGRAPHY_SUMMARY        	micron, 4.6 x 100 mm column on 6495 triple quadrupole mass spectrometer via ESI
CH:CHROMATOGRAPHY_SUMMARY        	Positive mode (Agilent Technologies, Santa Clara, CA). Mobile phases A and B
CH:CHROMATOGRAPHY_SUMMARY        	were 0.1% formic acid in water and acetonitrile, respectively. The gradient used
CH:CHROMATOGRAPHY_SUMMARY        	is as follows: 0-6 min 2% B, 6-6.50 min 30% B, 7-12 min 95% B, 12-13 min 2% B,
CH:CHROMATOGRAPHY_SUMMARY        	and re-equilibration till the end of the gradient 20 min. Flow rate: 0.2
CH:CHROMATOGRAPHY_SUMMARY        	ml/min).
CH:CHROMATOGRAPHY_TYPE           	GC
CH:INSTRUMENT_NAME               	Agilent 1290
CH:COLUMN_NAME                   	Agilent Zorbax Eclipse Plus C18 (100 x 2.1mm, 1.8 um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Agilent 6490 QQQ
MS:INSTRUMENT_TYPE               	Other
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	The data were normalized with internal standards, and log2 transformed on a
MS:MS_COMMENTS                   	per-sample, per-method basis. Statistical analyses were performed with either
MS:MS_COMMENTS                   	ANOVA or t-test in R Studio (R Studio Inc., Boston, MA). Differential
MS:MS_COMMENTS                   	metabolites were identified by adjusting the p-values for multiple testing at an
MS:MS_COMMENTS                   	FDR (Benjamini Hochberg method) threshold of <0.25.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	pmoles/l
MS_METABOLITE_DATA_START
Samples	WT_ZT6_1	WT_ZT6_2	WT_ZT6_3	KO_ZT6_1	KO_ZT6_2	KO_ZT6_3	WT_ZT18_1	WT_ZT18_2	WT_ZT18_3	KO_ZT18_1	KO_ZT18_2	KO_ZT18_3
Factors	Group:WT_ZT6 | Genotype:wild type control | Experimental variables:WT mouse heart ventrcle harvest at ZT6	Group:WT_ZT6 | Genotype:wild type control | Experimental variables:WT mouse heart ventrcle harvest at ZT6	Group:WT_ZT6 | Genotype:wild type control | Experimental variables:WT mouse heart ventrcle harvest at ZT6	Group:KO_ZT6 | Genotype:Rev-erb cardiomyocyte specific knock out | Experimental variables:KO mouse heart ventrcle harvest at ZT6	Group:KO_ZT6 | Genotype:Rev-erb cardiomyocyte specific knock out | Experimental variables:KO mouse heart ventrcle harvest at ZT6	Group:KO_ZT6 | Genotype:Rev-erb cardiomyocyte specific knock out | Experimental variables:KO mouse heart ventrcle harvest at ZT6	Group:WT_ZT18 | Genotype:wild type control | Experimental variables:WT mouse heart ventrcle harvest at ZT18	Group:WT_ZT18 | Genotype:wild type control | Experimental variables:WT mouse heart ventrcle harvest at ZT18	Group:WT_ZT18 | Genotype:wild type control | Experimental variables:WT mouse heart ventrcle harvest at ZT18	Group:KO_ZT18 | Genotype:Rev-erb cardiomyocyte specific knock out | Experimental variables:KO mouse heart ventrcle harvest at ZT18	Group:KO_ZT18 | Genotype:Rev-erb cardiomyocyte specific knock out | Experimental variables:KO mouse heart ventrcle harvest at ZT18	Group:KO_ZT18 | Genotype:Rev-erb cardiomyocyte specific knock out | Experimental variables:KO mouse heart ventrcle harvest at ZT18
2-Methylbutyrylcarnitine	-4.381892394	-5.759223604	-4.022115572	-6.611316915	-5.856014571	-6.829029148	-4.94537646	-5.271659572	-4.216510295	-6.947553006	-6.248109821	-5.825351853
Acetyl Carnitine	1.437288648	1.161571474	2.118072965	-0.047179543	0.443964199	-0.123191204	1.545488913	1.563032667	1.617972284	0.568578265	0.684880763	0.648663001
Butyrylcarnitine	0.79957427	-1.206277582	1.641288281	-1.856052976	-0.835876994	-1.651374374	0.823219112	0.017610783	1.419307705	-2.456407746	-0.996608052	-0.290794307
Carnitine	-0.454574609	-0.120101098	-0.550798232	-0.978334992	-1.076443217	-1.021562248	-0.766491629	-0.745424274	-0.823556575	-1.005505851	-1.428359307	-1.474194894
Deoxy carnitine	-4.270215246	-4.630389035	-4.165802406	-4.534608539	-4.400605024	-4.557567078	-4.842771791	-4.692621761	-4.735120937	-4.504739664	-4.795163334	-4.860662234
Heptanoyl Carnitine	-1.953976894	-3.360012462	-0.293653407	-4.452936515	-3.433761156	-4.362551227	-1.979745895	-2.764643023	-1.390416743	-5.505356817	-3.425929397	-2.941035228
Isobutyryl Carnitine	0.745098295	-1.168470043	1.558966339	-1.810833461	-0.745065301	-1.601386126	0.833923961	0.163807374	1.328746026	-2.572366927	-1.126784446	-0.310307159
Isovaleryl Carnitine	-1.826136317	-3.176470708	-1.473851848	-3.980833289	-3.28228625	-4.245672173	-2.254717815	-2.521520933	-1.634725019	-4.267122196	-3.648181991	-3.264285456
Octanoylcarnitine	-1.765036165	-1.793690624	-0.637901969	-4.246861757	-2.974874926	-3.53222784	-3.246067217	-3.802741916	-2.699957943	-4.707918892	-3.165178037	-3.318248846
Palmitoylcarnitine	-6.936214608	-8.034754028	-6.132519176	-10.16476942	-8.46623654	-8.647707048	-12.28908897	-12.20072949	-12.20821005	-11.87945058	-13.41919137	-12.55290294
Propionyl Carnitine	0.545062608	1.246267131	0.93312256	-0.180975175	-0.629394582	-0.327563928	0.609497797	0.675396675	0.704517671	-0.528781079	-0.598385616	-0.948162923
Succinyl CoA	-15.10938434	-15.17286055	-14.24578867	-14.1064885	-14.77466759	-14.12946316	-15.94037218	-15.40694372	-15.84864183	-16.53341676	-14.94927344	-15.55873341
MethylGlutaryl carnitine	-10.27616912	-9.517355163	-10.96621391	-10.77382607	-11.19344845	-10.45854713	-11.40195946	-10.31416649	-12.27506208	-10.84724552	-10.91679516	-11.2057148
Alanine	-0.175185568	-0.179721478	-0.242201418	-0.207422733	-0.329595884	-0.323538583	-0.622218909	-0.540279821	-0.338261771	-0.432336633	-0.3790969	-0.394792055
Arginine	0.171445953	0.026371655	0.232179472	-0.30382896	0.022385371	-0.539616535	-0.856702796	-1.125729866	-0.73160748	-0.805978685	-1.069245619	-0.140219214
Asparagine	0.05938152	-0.125046891	-0.10618582	-0.098478981	-0.145099744	-0.503954412	0.36195215	0.205411924	0.148763473	0.245464713	0.101952527	0.404624005
Aspartic acid	-3.399979231	-3.499704579	-2.996927792	-3.033545043	-2.087222882	-2.840819153	-5.584118305	-5.267097867	-4.815237285	-3.598329658	-3.242070533	-2.766125385
Citrulline	-3.995275825	-3.650497527	-3.285301138	-3.779182343	-3.736401204	-4.014899699	-4.533744386	-4.531701349	-4.267558244	-4.276753568	-4.213881022	-3.97212052
Histidine	-2.132546794	-1.873731617	-1.980528352	-1.951182005	-2.152494409	-2.364117429	-1.878484538	-2.315489537	-1.934559732	-1.909754264	-2.157570324	-2.164907192
Homoserine	-5.84210779	-6.083186665	-5.79239983	-5.827942472	-5.280782412	-5.592144678	-6.529899767	-6.625636532	-6.232527764	-6.17857088	-6.090610011	-6.018001892
Isoleucine	3.8425419	3.745565562	3.839035171	3.596291172	3.732993338	3.580704485	3.681627062	3.702168876	3.654785258	3.719748771	3.516275348	3.77919969
Lysine	-0.864640631	-0.485558418	-0.469413826	-0.747174668	-0.345755104	-0.708595654	-1.37253174	-1.419441363	-1.243644332	-0.747714344	-1.215310033	-1.082369023
Methionine	-0.88442809	-0.878687674	-0.890216623	-1.016464827	-0.726507526	-0.936139007	0.068304894	-0.116347632	0.258943161	0.101532241	0.345908537	0.424829114
Ornithine	-3.99173923	-4.369410373	-4.228225108	-4.474367048	-4.34287703	-4.748868505	-4.687052617	-5.064697929	-4.749646699	-4.590982756	-4.839818323	-4.574832091
Phenyl alanine	3.752613824	3.6257029	3.710588325	3.72902349	3.749031389	3.608573345	3.813990428	3.842691208	3.877409763	3.90270351	3.774828628	3.891407137
Proline	-1.083906085	-1.057557829	-0.984875111	-0.742737755	-0.592826483	-0.724482631	-0.085560172	-0.204264158	0.104209025	0.036786369	0.498085903	0.484846694
Serine	-4.850676208	-4.810791139	-4.662481609	-5.044342561	-4.462369349	-4.980537281	-4.714265091	-5.389958494	-4.766431101	-4.647019316	-6.109680145	-4.886333143
Threonine	-5.84210779	-6.083186665	-5.79239983	-5.827942472	-5.280782412	-5.592144678	-6.529899767	-6.625636532	-6.232527764	-6.274680104	-6.090610011	-6.018001892
Tryptophan	1.341815811	0.665275124	0.891723473	1.24610464	1.026588617	0.69304162	1.414168662	0.942608638	1.326499873	1.280814264	1.473175782	1.280292645
Tyrosine	-0.13490682	-0.547434726	0.019871569	-0.126692778	0.030239111	-0.063882644	0.562283101	-0.185778165	0.633587231	0.615918398	0.640846332	0.957499356
Valine	-1.553704476	-1.647664638	-1.295065553	-1.567694305	-1.219975531	-1.725364323	-2.139739249	-2.37418585	-1.98100409	-2.250855687	-1.934558969	-1.623410915
Putrescine	-7.083022125	-7.611699737	-7.941918678	-6.766807577	-6.65440642	-6.728045376	-7.706044028	-7.947932426	-7.893947876	-7.383926829	-7.402011283	-6.884935932
Spermidine	-6.750440911	-7.617537949	-8.060745755	-7.480495841	-8.147658133	-8.798760269	-6.11070085	-7.902282459	-6.367669519	-4.623419537	-4.897675468	-4.122256367
Spermine	-14.11601499	-13.22684789	-13.77512964	-12.80051929	-13.48872689	-14.34525503	-13.63545444	-14.09180315	-14.49537245	-15.64689314	-15.24309853	-15.3564804
Homocysteine	-7.770751521	-8.283723716	-9.039139714	-8.632440936	-8.433052433	-8.718625728	-8.925536333	-8.972825815	-8.974603966	-8.876072547	-9.13449409	-9.066062055
Adenine	12.21633822	12.86485885	12.24127759	13.2380187	13.07945451	13.24968445	10.59699758	9.815419883	11.07694004	10.0065064	10.97757083	12.598292
Adenosine	14.5296946	14.96496454	14.4440124	14.70077654	14.94886596	15.03985059	13.81265065	13.35802284	14.16117305	13.34687558	13.95090282	14.90337164
ADP	4.896935121	7.026449887	7.418887362	7.91040663	8.689731654	10.10237007	10.32095473	10.49972352	10.68819122	10.06492157	10.02766698	10.87413356
AMP	13.00887665	13.11709368	12.75439819	12.64466503	12.78705396	12.9293145	12.84371201	12.90954561	13.29095326	12.53292169	12.68500356	13.24783171
Cytidine	8.460664598	9.122740193	8.336916071	8.366743957	8.759113232	8.906621778	7.390380143	7.692871404	7.693517157	8.371007603	7.720588558	8.590086257
Cytidine 5 -Monophosphate	5.394598841	5.432618961	5.038972949	5.208416966	5.433287173	5.434654096	4.715389552	4.837446806	4.983791289	5.223451269	4.872660523	5.193017442
Cytidine 5'-diphosphate	3.6703006	3.67452033	3.01847854	3.279178947	3.56723404	2.90995095	2.394112913	2.125878063	3.184785721	1.974818315	2.768056578	3.377301675
Cytosine	6.356589003	6.738238379	5.517757529	5.616359431	6.523467003	6.047143514	5.662825526	5.850718997	5.15668624	6.158894335	6.169249924	7.00924314
dGMP	7.285552229	7.888865107	7.165793146	6.909828682	7.054438961	7.362545491	7.009659567	7.049580683	7.630199914	6.609376611	6.904848148	7.370370353
GMP	9.002710018	9.251692028	9.131118579	9.072648265	9.463201331	9.50784142	9.076791002	9.024855461	9.225472393	9.031768415	9.057244919	9.602651805
Guanine	8.134989685	8.462737347	8.26013815	8.889791297	9.470139993	9.334020965	8.161463115	7.881867117	8.437880771	8.904185693	8.663551122	9.648249531
Guanosine	5.891021597	6.455746978	6.16506242	6.713359778	7.178141473	7.063094926	5.941585994	5.715192582	6.250662628	6.719967619	6.491689095	7.388405478
Hypoxanthine	13.57721795	13.59020106	13.15136719	13.60106193	14.16642049	14.01787557	13.57067811	13.37886138	13.81526672	14.0536971	13.72074462	14.58919816
IMP	12.22914964	12.37154041	12.26396933	12.04208003	12.44897424	12.46633465	12.48712053	12.67356121	12.64678352	12.32299454	12.47729612	13.00465958
Inosine	12.19102523	11.90456894	11.01474564	13.18684961	11.83227451	13.5308063	12.21338802	11.62922814	11.46907613	12.50296044	11.54986224	12.77579008
Uridine	8.240194026	8.505999666	7.874700923	8.136628592	8.470434411	8.561419055	7.75726693	7.953673208	8.033627368	8.08929647	7.558265093	8.41269535
Xanthine	9.209563124	9.58844408	9.078789633	9.351035953	9.509289437	9.517729474	9.778552648	9.669729705	9.672894681	9.994362888	9.531359195	10.39897885
cis-aconitate	0.963842294	1.673608322	2.379767568	0.329099483	0.71250589	0.119241032	2.095159563	2.193561435	1.842643324	0.482990197	0.95109441	1.555173958
Citrate	3.432770207	3.975604963	4.56984698	2.364940984	3.357765108	2.771523983	4.154837321	4.502817377	4.090396285	3.217931941	3.862033422	3.700672024
Erythrose-4-P	0.082140862	0.854817421	-0.356111025	0.488366457	0.60342174	0.294802197	0.591881565	0.723464709	-0.312034437	0.350347445	0.330877873	0.067226959
Fumarate	0.76324819	0.867733951	0.288739991	0.961525852	0.643733382	0.712589389	-0.108567235	-0.285750901	-0.541011192	0.326551407	0.846393797	0.864442128
G6P/F6P	4.017214957	5.092064108	3.346839792	4.449992003	3.7509286	5.638125303	6.189971566	6.958396613	4.368348327	6.672060027	3.961485386	2.784554862
GlucoseFructose	5.639328926	5.907390223	5.584845404	5.340966501	5.109342225	5.516326187	5.43376581	6.294359638	4.673838689	6.347213876	4.818545861	3.673928324
Glutamic acid	5.775252156	6.405883825	6.189612815	5.833022867	6.133337561	5.946186083	5.950832885	6.199564042	5.640948015	6.210920171	6.093905953	5.961588711
Glutamine	4.654300457	5.241997682	5.086928939	4.716620742	4.985048467	4.693800755	4.945909793	5.096287973	4.746506907	5.068166417	4.956868507	4.715330951
Glycerol 3 Phosphate	-0.267223323	0.159531267	0.452998506	-0.931188629	-0.519405647	-1.005432026	0.655070202	0.637358288	0.485119064	0.204671142	-0.203617971	0.008174541
Hydroxy glutarate	1.314216489	1.814877537	1.624993958	1.274382719	1.629416255	1.463860841	1.524466327	1.69203588	1.151323919	1.671150372	1.598043797	1.383646806
Ketoglutarate	0.823905627	1.295697271	1.178783757	0.838180472	1.145179701	0.859343453	0.962502239	1.077243593	0.759528201	1.042672864	1.174903953	0.819186836
Lactate	4.466062119	4.916086375	4.578851014	4.589826216	4.403452531	4.373579019	5.218046517	5.506233074	5.024728922	5.099531756	5.047372299	4.760497548
Malate	6.23007364	6.52636905	5.973084525	6.448005282	6.497262789	6.140318103	5.49637003	5.322467015	5.460123239	6.022532347	6.329523614	6.157069406
Ribose/Ribulose/xylulose-5P	2.940981816	3.323699904	3.006804558	3.152963275	3.312022724	2.981621787	2.909997354	2.825788987	2.579002979	3.080483996	3.164397105	3.366440534
Succinate	1.133871606	-0.557267793	1.760967811	-0.265662082	0.305731477	0.686978027	1.07962121	0.549900484	1.681789982	1.81851072	-0.263499641	0.381536968
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name
2-Methylbutyrylcarnitine
Acetyl Carnitine
Butyrylcarnitine
Carnitine
Deoxy carnitine
Heptanoyl Carnitine
Isobutyryl Carnitine
Isovaleryl Carnitine
Octanoylcarnitine
Palmitoylcarnitine
Propionyl Carnitine
Succinyl CoA
MethylGlutaryl carnitine
Alanine
Arginine
Asparagine
Aspartic acid
Citrulline
Histidine
Homoserine
Isoleucine
Lysine
Methionine
Ornithine
Phenyl alanine
Proline
Serine
Threonine
Tryptophan
Tyrosine
Valine
Putrescine
Spermidine
Spermine
Homocysteine
Adenine
Adenosine
ADP
AMP
Cytidine
Cytidine 5 -Monophosphate
Cytidine 5'-diphosphate
Cytosine
dGMP
GMP
Guanine
Guanosine
Hypoxanthine
IMP
Inosine
Uridine
Xanthine
cis-aconitate
Citrate
Erythrose-4-P
Fumarate
G6P/F6P
GlucoseFructose
Glutamic acid
Glutamine
Glycerol 3 Phosphate
Hydroxy glutarate
Ketoglutarate
Lactate
Malate
Ribose/Ribulose/xylulose-5P
Succinate
METABOLITES_END
#END