#METABOLOMICS WORKBENCH amroilaiwy_20160324_081017 DATATRACK_ID:652 STUDY_ID:ST000425 ANALYSIS_ID:AN000675 PROJECT_ID:PR000332
VERSION             	1
CREATED_ON             	July 21, 2016, 4:06 pm
#PROJECT
PR:PROJECT_TITLE                 	Lung injury-induced skeletal muscle wasting in aged mice is linked to
PR:PROJECT_TITLE                 	alterations in long chain fatty acid metabolism
PR:PROJECT_TYPE                  	Metabolomics
PR:PROJECT_SUMMARY               	Non targeted and targeted metabolomic analysis on gastrocnemius tissue samples
PR:PROJECT_SUMMARY               	obtained from skeletal muscle of adult and old mice after inducing lung injury
PR:INSTITUTE                     	University of North Carolina
PR:DEPARTMENT                    	McAllister Heart Institute, Department of Internal Medicine
PR:LABORATORY                    	Multiple Centers
PR:LAST_NAME                     	Willis, Ilaiwy
PR:FIRST_NAME                    	Monte, Amro
PR:ADDRESS                       	111 Mason Farm road, Chapel Hill, North Carolina, 27599-7126, USA
PR:EMAIL                         	monte_willis@med.unc.edu, amroilaiwy@gmail.com
PR:PHONE                         	210-596-0171
PR:FUNDING_SOURCE                	NIH, Fondation Leducq, Claude D. Pepper Older Americans Independence Center, the
PR:FUNDING_SOURCE                	American Thoracic Society Foundation
#STUDY
ST:STUDY_TITLE                   	Non targeted metabolomics of gastrocnemius tissue samples obtained from 20 month
ST:STUDY_TITLE                   	old (old) mice- Both Sham and after inducing lung injury
ST:STUDY_TYPE                    	Non targeted metabolomic analysis
ST:STUDY_SUMMARY                 	Introduction: Older patients are more likely to acquire and die from acute
ST:STUDY_SUMMARY                 	respiratory distress syndrome (ARDS) and muscle weakness may be more significant
ST:STUDY_SUMMARY                 	in older survivors. Recent data implicate muscle ring finger protein 1 (MuRF1)
ST:STUDY_SUMMARY                 	in lung injury-induced skeletal muscle atrophy in young mice and identify an
ST:STUDY_SUMMARY                 	alternative role for MuRF1 in cardiac metabolism regulation through inhibition
ST:STUDY_SUMMARY                 	of fatty acid oxidation. Objectives: To develop a model of lung injury-induced
ST:STUDY_SUMMARY                 	muscle wasting in old mice and to evaluate the skeletal muscle metabolomic
ST:STUDY_SUMMARY                 	profile of adult and old acute lung injury (ALI) mice. Methods: Young (2 month),
ST:STUDY_SUMMARY                 	adult (6 month) and old (20 month) male C57Bl6J mice underwent Sham
ST:STUDY_SUMMARY                 	(intratracheal H2O) or ALI [intratracheal E. coli lipopolysaccharide (i.t. LPS)]
ST:STUDY_SUMMARY                 	conditions and muscle functional testing. Metabolomic analysis on gastrocnemius
ST:STUDY_SUMMARY                 	muscle was performed using gas chromatography-mass spectrometry (GC-MS).
ST:STUDY_SUMMARY                 	Results: Old ALI mice had increased mortality and failed to recover skeletal
ST:STUDY_SUMMARY                 	muscle function compared to adult ALI mice. Muscle MuRF1 expression was
ST:STUDY_SUMMARY                 	increased in old ALI mice at day 3. Non-targeted muscle metabolomics revealed
ST:STUDY_SUMMARY                 	alterations in amino acid biosynthesis and fatty acid metabolism in old ALI
ST:STUDY_SUMMARY                 	mice. Targeted metabolomics of fatty acid intermediates (acyl-carnitines) and
ST:STUDY_SUMMARY                 	amino acids revealed a reduction in long chain acyl-carnitines in old ALI mice.
ST:STUDY_SUMMARY                 	Conclusion: This study demonstrates age-associated susceptibility to ALI-induced
ST:STUDY_SUMMARY                 	muscle wasting which parallels a metabolomic profile suggestive of altered
ST:STUDY_SUMMARY                 	muscle fatty acid metabolism. MuRF1 activation may contribute to both atrophy
ST:STUDY_SUMMARY                 	and impaired fatty acid oxidation, which may synergistically impair muscle
ST:STUDY_SUMMARY                 	function in old ALI mice.
ST:INSTITUTE                     	University of North Carolina, Duke University
ST:DEPARTMENT                    	UNC McAllister Heart Institute, Duke Molecular Physiology Institute
ST:LABORATORY                    	Multiple Centers
ST:LAST_NAME                     	Willis, Ilaiwy
ST:FIRST_NAME                    	Monte, Amro
ST:ADDRESS                       	111 Mason Farm road, Chapel Hill, North Carolina, 27599-7126, USA
ST:EMAIL                         	monte_willis@med.unc.edu, amroilaiwy@gmail.com
ST:PHONE                         	210-596-0171
#SUBJECT
SU:SUBJECT_TYPE                  	Animal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	A08	Group:Sham 20mth	
SUBJECT_SAMPLE_FACTORS           	-	A09	Group:Sham 20mth	
SUBJECT_SAMPLE_FACTORS           	-	A10	Group:Sham 20mth	
SUBJECT_SAMPLE_FACTORS           	-	A11	Group:Sham 20mth	
SUBJECT_SAMPLE_FACTORS           	-	A12	Group:Sham 20mth	
SUBJECT_SAMPLE_FACTORS           	-	A32	Group:Sham 20mth	
SUBJECT_SAMPLE_FACTORS           	-	A33	Group:Sham 20mth	
SUBJECT_SAMPLE_FACTORS           	-	A34	Group:Sham 20mth	
SUBJECT_SAMPLE_FACTORS           	-	A50	Group:Sham 20mth	
SUBJECT_SAMPLE_FACTORS           	-	A52	Group:Sham 20mth	
SUBJECT_SAMPLE_FACTORS           	-	A05	Group:ALI 20mth	
SUBJECT_SAMPLE_FACTORS           	-	A106	Group:ALI 20mth	
SUBJECT_SAMPLE_FACTORS           	-	A108	Group:ALI 20mth	
SUBJECT_SAMPLE_FACTORS           	-	A109	Group:ALI 20mth	
SUBJECT_SAMPLE_FACTORS           	-	A110	Group:ALI 20mth	
SUBJECT_SAMPLE_FACTORS           	-	A111	Group:ALI 20mth	
SUBJECT_SAMPLE_FACTORS           	-	A45	Group:ALI 20mth	
SUBJECT_SAMPLE_FACTORS           	-	A46	Group:ALI 20mth	
SUBJECT_SAMPLE_FACTORS           	-	A47	Group:ALI 20mth	
SUBJECT_SAMPLE_FACTORS           	-	A48	Group:ALI 20mth	
#COLLECTION
CO:COLLECTION_SUMMARY            	Gastrocnemius tissue was harvested and then flash frozen in a liquid nitrogen
CO:COLLECTION_SUMMARY            	cooled biopress
#TREATMENT
TR:TREATMENT_SUMMARY             	Treatment Summary Fraction of gastrocnemius tissue weighed (25–50 mg wet
TR:TREATMENT_SUMMARY             	weight), then the finely cut up tissue quickly added to fresh pre-made buffer
TR:TREATMENT_SUMMARY             	(50 % acetyl-nitrile, 50 % water, 0.3% formic acid) at a standard concentration
TR:TREATMENT_SUMMARY             	of 25 mg/475 mcl buffer then fully homogenized on ice for 10–25 s and placed
TR:TREATMENT_SUMMARY             	on dry ice/stored at - 80C
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	The samples were crash deprotonized by methanol precipitation and spiked with
SP:SAMPLEPREP_SUMMARY            	D27-deuterated myristic acid (D27-C14:0) as an internal standard for
SP:SAMPLEPREP_SUMMARY            	retention-time locking and dried. The trimethylsilyl-D27-C14:0 standard
SP:SAMPLEPREP_SUMMARY            	retention time (RT) was set at 16.727 min. Reactive carbonyls were stabilized at
SP:SAMPLEPREP_SUMMARY            	50C with methoxyamine hydrochloride in dry pyridine. Metabolites were made
SP:SAMPLEPREP_SUMMARY            	volatile with TMS groups using N-methyl-N-(trimethylsilyl) trifluoroacetamide or
SP:SAMPLEPREP_SUMMARY            	MSTFA with catalytic trimethylchlorosilane at 50C.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	GC/MS methods follow previous studies using a 6890 N GC connected to a 5975
CH:CHROMATOGRAPHY_SUMMARY        	Inert single quadrupole MS (Agilent Technologies, Santa Clara, CA) (Bonikos et
CH:CHROMATOGRAPHY_SUMMARY        	al. 1975; Fiehn 2008; Kind et al. 2009). The two wall-coated, open-tubular GC
CH:CHROMATOGRAPHY_SUMMARY        	columns connected in series are both from J&W/Agilent (part 122–5512), DB5-MS,
CH:CHROMATOGRAPHY_SUMMARY        	15 meters in length, 0.25 mm in diameter, with an 0.25-l m luminal film.
CH:CHROMATOGRAPHY_SUMMARY        	Positive ions generated with conventional electron-ionization at 70 eV are
CH:CHROMATOGRAPHY_SUMMARY        	scanned broadly from 600 to 50 m/z in the detector throughout the 45 min cycle
CH:CHROMATOGRAPHY_SUMMARY        	time.
CH:CHROMATOGRAPHY_TYPE           	GC
CH:INSTRUMENT_NAME               	Agilent 6890N
CH:COLUMN_NAME                   	Agilent DB5-MS (15m × 0.25mm, 0.25um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Agilent 5975
MS:INSTRUMENT_TYPE               	Single quadrupole
MS:MS_TYPE                       	EI
MS:ION_MODE                      	POSITIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	Log transformed peak values
MS_METABOLITE_DATA_START
Samples	A08	A09	A10	A11	A12	A32	A33	A34	A50	A52	A05	A106	A108	A109	A110	A111	A45	A46	A47	A48
Factors	Group:Sham 20mth	Group:Sham 20mth	Group:Sham 20mth	Group:Sham 20mth	Group:Sham 20mth	Group:Sham 20mth	Group:Sham 20mth	Group:Sham 20mth	Group:Sham 20mth	Group:Sham 20mth	Group:ALI 20mth	Group:ALI 20mth	Group:ALI 20mth	Group:ALI 20mth	Group:ALI 20mth	Group:ALI 20mth	Group:ALI 20mth	Group:ALI 20mth	Group:ALI 20mth	Group:ALI 20mth
2-Hydroxypyridine	16.22	16.61	16.56	15.98	16.24	16.45	16.35	16.46	17	16.76	16.37	16.34	16.26	16.29	16.18	16.44	16.17	16.36	16.19	16.28
Pyruvic acid	14.03	17.31	16.23	16.12	15.1	16.05	17.01	17.46	18.15	17.99	16.72	17.44	17.39	15.57	16.51	16.14	16.5	16.61	16.06	15.11
Lactic acid	24.74	24.96	24.28	24.9	24.93	23.97	24.68	24.94	25.27	25.03	24.02	24.93	24.51	25.18	23.85	23.75	24.64	23.92	24.03	24.15
Alanine	18.54	19.89	18.98	19.26	19.51	17.75	18.33	19.01	19.87	19.33	18.5	19.01	18.38	19.93	18.5	18.47	19.09	18.75	18.95	19.27
beta-Hydroxybutyric acid	14.95	15.31	16.29		16.31	15.52	14.85	15.34	14.59	15.8		15.61		15.71		14.82	15.34	15.17	17.13	17.25
O-Methylphosphate				16.35					15.34		15.17				14.62	17.27				
Dehydroalanine (possibly from cysteine)	16.63	17.35	17.15	17.18	16.75	15.78	16.28	17.1	17.17	17.16	16.48	16.38	16.64	17.33	17.12	16.7	16.52	15.6	16.62	16.93
Valine	15.91	16.66	16.18	16.17	16.44	15.94	15.55	16.48	16.6	16.59	16.29	16.96	16.1	17.63	16.08	16.3	16.91	16.51	16.91	17.06
gamma-Hydroxybutyric acid	14.39	15.7	16.37	12.28	15.12		15.55	12.34						17.25					14.06	
Urea	23.04	22.41	22.39	21.78	22.46	22.62	22.65	23.21	23.38	23.5	22.32	22.5	22.67	23.64	22.12	22.99	22.54	22.62	22.93	22.91
Benzoic acid	15.82	16.02	16.05	15.69	15.78	15.82	16.05	16.19	16.94	16.67	15.79	16.03	15.43	16.56	15.53	15.91	15.35	15.99	16.14	16.09
Ethanolamine	14.86	16	14	14.91	15.06	14.5			14.97	15.07	15.15	15.27	15.35	13.84	14.48	14.25		13.67	14.28	13.7
Phosphoric acid	25.31	25.12	25.24	25.27	25.17	25.12	25.3	25.39	26.03	25.91	24.91	25.36	25.25	25.68	25.22	25.02	25.04	25.35	25.3	25.34
Glycerol	19.91	19.83	19.51	19.43	19.56	19.39	19.12	20.12	19.99	23.61	19.16	19.15	16.51	19.83	18.96	19.24	19.48	19.71	19.31	19.43
Isoleucine	14.61	15.37	14.96	14.98	14.95	14.19	14.27	15.94	18.01	16.3	14.55	16.16	14.03	15.87	14.45	15.58	14.84	15.45	16.23	16.2
Proline								11.86	13.49	13.19				12.29					8.83	12.51
Glycine	20.17	21.15	20.99	21.1	20.84	19.83	20.3	20.57	21.92	21.04	20.54	20.82	20.2	21.46	21.13	21.06	20.72	20.95	20.49	21.39
Succinic acid	18.99	17.11	18.75	16.06	18.82	15.45	16.17	17.56	17.68	16.97	17.29	14.34		19.5	16.72	17.67	16.39	18.24	18.81	19.27
Fumaric acid	16.26	16.65	15.96	16.37	15.72	15.51	15.11	17.34	17.2	16.74	14.51	16.2	15.91	16.67	16.2	14.83	16.39	16.54	16.76	16.55
Serine	17.53	17.5	17.32	17.43	16.96	16.39	16.66	17.78	18.5	18.42	17	18.72	17.05	18.39	18.53	17.75	17.45	18.47	17.64	18.99
Threonine	18.02	18.07	17.36	18.06	17.23	16.69	17.24	18.18	18.65	18.28	17.08	18.61	17.49	19.05	18.02	17.98	18.01	18.44	18.2	19.21
beta-Alanine	14.37	15.51	15.39	15.23	14.42	15.36	15.4	15.05	15.95	14.28	16.26	14.72	15.7	14.75	15.4	17.07	16.43	15.03	15.33	14
Aminomalonic acid	15.95	15.89	15.56	16.04	15.01		14.99	15.35	16.79	15.32	15.26	17.04	14.7	16.39	15.76	16.03	15.43	15.6	14.96	16.56
Malic acid	19.18	19.58	18.96	19.29	18.95	18.89	18.28	20.44	19.99	19.83	17.84	19.05	18.56	19.54	18.85	18.1	19.72	19.83	19.69	19.47
Mandelic acid	15.27	15.11		15.19	14.53	14.92	12.24	15.05	15.78			15.74		15.27	14.8		14.93	15.05		
Nicotinamide	15.27	15.11		15.19	14.53	14.92	12.24	15.05	15.78	14.94	14.75	15.74		15.27	14.8		14.93	15.05	14.65	
Aspartic acid	16.24	15.51		15.51	15.37		15.15	16.37	17.67	16.56	16.18	17.24	16.66	16.75	16.93	16.63	16.17	17.14	16.6	16.76
Methionine	16.24	15.51	15.17		15.37	15.48		16.37		16.56				16.75			15.5			16.76
Hydroxyprolines	15.2	14.83	15.1	15.34	14.26	14.56	14.51	14.64	15.85	15.53	14.87	17.04	15.37	16.2	16.3	16.87	16.26	14.97	15.54	15.82
Creatinine	22.69	22.14	22.06	22.73	22.35	22.16	22.41	23.11	23.38	23.76	22.54	22.56	22.57	23.45	22.46	22.1	22.62	22.83	22.83	22.98
2-Hydroxyglutaric acid	15.94	15.24	15.38	15.65	15.02	15.05	13.36	16.55	15.22	16.08	15.38	14.66	15.18	16.03	14.42	15.46	15.57	15.3	15.53	14.73
Phosphoenolpyruvic acid	12.55	13.6					12.89	13.63	14.22	12.6	12.24	15.59	14.06		12.56	14.01	14.01			
Hypotaurine	17.47	17.79	16.69	17.41	16.47	16.11	16.17	17.34	17.81		16.93	16.82		17.47	18.19	17.84	16.87	16.87	16.26	16.22
Glutamic acid	19.17	17.14	17.42	18.65	17.39	16.82	16.7	18.94	19.93	20.52	19.35	20.11	19.59	19.94	19.53	20.03	19.51	19.2	19.03	18.42
Phenylalanine	16.41	15.93	15.53	16.18	15.36	15.44	15.5	15.87	16.59	16.75	16.14	16.95	15.98	17.19	16.65	16.97	15.91	16.58	16.34	16.55
N-Acetylaspartic acid			14.72					13.5	13.99							12.85		13.92		
Pyrophosphate	18.42	16.7	18.93	15.64	18.87	16.66	16.84	17.99	20.25	19.04	20.53	17.61	16.29	19.11	17.95	20.71	16.76	18.47	19	19.65
Taurine	24.83	25.02	24.94	25.13	25.11	24.76	24.86	25.11	25.47	25.45	25.47	24.87	25.31	25.65	25.09	25.53	25.21	25.11	25.3	25.52
2-Aminoadipic acid	15.56	15.47	16.57	16.9	17.88	12.15		17.6		14.44	17.95	18.61	17.27	19.25	16.57		16.67		17.99	
Pentitols	14.17				13.03			12.86	14.99	15.14	13.19	14		15.35		14.02		12.89		
Dihydroxyacetone phosphate	13.42				13.4				12.64	13.77				14.31	13.58	13.44		12.79		
Glycerol 1-phosphate	20.49	21.28	20.33	20.07	20.78	17.89	19.69	21.34	21.25	21.61	19.4	21.06	21.1	21.42	20.94	20.53	20.82	20.39	20.39	20.42
Glutamine	17.53	16.47	17.26	16.91	16.78	15.06	15.97	17.56	18.41	18.67	16.06	19.02	16.47	17.41	18.11	18.14	17.18	18.35	16.85	18.2
2-Phosphoglyceric acid	12.79									14.73		14.99	12.55	13.76		13.22	13.51	11.7		
O-Phosphocolamine	16.19	16.09	16.4	16.13	16.11	15.25	15.1	15.46	15.36	14.2	15.85	16.87	15.97	14.69	16.63	16.43	15.8	15.19	15.84	15.98
3-Phosphoglyceric acid	17.33	16.75	16.26	15.95	16.74	13.62	16.63	17.72	17.72	18.78	16.47	18.63	17.87	17.74	17.58	17.5	17.86	16.7	16.9	16.59
Hypoxanthine						14.27	13.02	11.92				15.15	11.62	15.39						14.46
Citric acid/isocitric acid	18.1	17.14	18.08	16.77	17.11	18.14	15.79	17.99	17.84	18.36	17.95	17.74	17.07	18.12	17.4	18.08	17.5	18.56	18.33	19.17
Ornithine					12.27	12.76						15.23			15.41	15.59	14.46		15.1	
Dehydroascorbic acid	17.23	17.36	17.35	16.55	17.33	16.85	16.91	17.04	18.03	18.26	17.46	18.41	16.76	18.32	16.68	17.6	17.15	16.81	17.07	17.33
Myristic acid or Pentadecanol	18.09	17.63	17.79	17.5	17.95	17.64	17.65	17.89	18.25	18.9	17.99	17.83	17.7	18.68	17.44	17.88	17.46	17.83	18.11	17.74
Fructose or similar ketohexose	16.6	15.91	15.01	14.23	14.99	15.64	15.01	18.11	16.03	15.5	15.51	14.77		16.96	12.72	13.98	16.25	17.02	16.03	17.75
Adenine		12.99		12.48	12.98	11.69				13.99	13.26	14.27		14.83	13.67		13.4	12.02	13.9	
Glucose and other aldohexoses	22.81	22.13	20.37	22.17	22.95	21.59	21.88	23.65	22.67	23.72	23.66	23.27	22.94	23.27	22	23.35	23.22	23.54	22.9	24.17
Lysine	17.14	17.35	17.57	18.6	17.98	17.29	16.37	18.28	18.25	16.94	17.21	18.63	17.77	17.86	18.6	18.39	19.01	18.84	19.4	19.65
Hexitols	15.37	15.13	17.21	14.64	15.14	17.37	14.49	16.63	15.91	15.9	15.26	14.8	14.34	15.66	14.76	15.75	13.49	17.04	17.51	17.94
Hexuronic acid										15.06	13.47					13.13				
Tyrosine	16.28	15.96	16	15.85	16.33	15.29	15.89	16.05	17.57	16.68	15.95	17.14	15.63	16.97	17.01	16.96	15.82	16.53	16.23	16.62
Pentadecanoic acid/Hexadecanol	14.57	13.77			14.22	14.17		13.82	14.35	14.37	14.04	14.22	13.25	14.98	13.92	13.94		14.25	14.64	13.04
Ononitol or similar methoxyinositol	15.13	14.28	13.28	14.74	14.56			15.78	15.14	15.79	15.98	15.83	15	15.52	13.94	15.68	15.11	15.79	15.06	16.57
Pantothenic acid	13.03			12.97					13.71	14.1				14.36		12.76				13.78
Palmitoleic acid									16.14	16.27		15.88	13.04	14.07		15.42				
Palmitic acid	22.15	21.81	21.93	21.82	22.13	21.6	21.68	21.77	22.29	22.79	21.81	22.02	21.74	22.7	21.71	21.96	21.41	21.8	21.99	21.6
Myoinositol	19.81	19.27	20.73	19.74	20	19.63	20.16	20.63	20.27	20.75	19.97	21.04	19.66	20.8	20.38	20.44	20.46	19.72	20.21	21.14
Uric acid	12.77	13.81	15.07		13	13.61	13.11	14.45	12.32	13.02		13.9		15.09	11.32	13.17	11.99	14.79	14.22	15.3
Ketopentose-5-phosphate									12.15									12.62		
Heptadecanoic acid/Octadecanol	16.43	15.92	16.13	15.7	16.43	15.7	14.51	15.61	16.27	16.79	16	16.34	15.85	16.53	15.99	16.27	15.47	16.06	16.25	15.6
Glutathione (reduced)	15.58	15.29	13.59	11.11		13.24		13.67	14.31		14.38	14.96		15.41		15.55				10.62
Linoleic acid	17.47	16.77	16.78	17.18	17.39	15.77	16.31	16.85	17.03	17.58	16.93	18.34	17.34	18.5	17.66	17.88	17.85	17.27	17.73	17.83
Tryptophan	13.7		14.08		11.84	12.98	13.36	13.64	13.81		13.55	14.41		13.68	13.17		11.94		13.62	14.21
Oleic acid	18.18	18.06	18.99	18.4	18.07	17.8	18.26	18.13	18.49	19.05	18.58	19	18.48	19.54	18.93	18.91	18.71	17.96	18.11	18.74
Stearic acid	22.31	21.84	22.29	21.91	22.41	21.8	21.51	21.94	22.49	23	21.8	22.34	22.02	22.79	22.07	22.15	21.49	22.14	22.28	21.82
Fructose-6-phosphate	20.08	17.52	18.25	16.83	19.99	14.73	16.45	20.59	19.62	18.84	21.99	19.22	15.77	20.68	18.15	19.98	21.35	17.76	15.35	17.71
Glucose-6-phosphate	21.86	19.35	18.25	18.66	21.78	16.4	18.27	20.59	21.37	20.32	22.04	21.09	18.09	22.27	19.9	22.14	21.35	17.76	17.18	18.76
Arachidonic acid (also Eicosapentaenoic acid)	15.19	15.12	15.67	15.37	15.48				16.89	17.41	15.96	16.62	15.41	16.96	15.32	15.53	15.57	15.81	15.31	14.6
Myoinositol-2-phosphate	15.1		14.43	13.37	14.14	13.75	12.61	13.93	14.61	14.51	15.59	16.01	13.51		14.91	16.01		13.07		13.52
Arachidic acid/ 1-Heneicosanol			12.88		12.04				12.44	12.75		12.39				13.33			11.61	
beta-Monopalmitin	14.94	14.65	14.88	14.49	14.51	13.99		13.92	15.66	15.91	14.69	14.92	14.65		14.84	14.8	13.36	14.68	14.32	
Docosahexaenoic acid	19.47	19.41	19.01	19.27	19.22	18.03	18.38	19.12	19.37	19.81	18.81	18.65	18.93	19.66	18.56	18.62	18.35	18.28	18.55	18.93
Adenosine/Inosine	17.9	15.15	14.95	17.52	17.6	17.87	16.91	15.72	14.42	15.66	15.58	19.21	15.73	16.49	14.4	15.3	15.21	15.25	15.16	17.33
alpha-Monopalmitin	20.54	20.23	20.64	20.21	20.5	20.07	19.97	20.32	20.81	21.06	20.39	20.52	20.14	20.64	20.27	20.56	20	20.43	20.42	20.15
Sucrose and similar disaccharides	15.13	13.71	16.83	14.13	15.96	13.34		17.46	15.11	15	14.26	14.97	16.14			15.25				
Fructose 1,6-bisphosphate	15.36				14.55				14.3	14.81					14.04	14.98				
Maltose or similar disaccharide	15.76	17.32	14.99	17.35	15.4	15.81	16.63	17.25	17.9	17.52	15.14	19.07	18.15	15.71	15.97	14.47	17.62	16.3	16.11	15.46
beta-Monostearin	17.45	17.1	17.73	16.83	17.62	17.12	16.78	17	17.8	17.62	17.3	17.64	16.66	16.58	16.93	17.76	16.73	17.51	17.22	16.93
alpha-Monostearin	22.98	22.81	23.18	22.63	23.15	22.81	22.74	22.97	23.35	23.32	22.91	23.16	22.6	22.78	22.78	23.07	22.51	23.09	22.98	22.78
Squalene	14.97		14.66		13.75			14.43	15.07	14.53	13.83	14.5	13.18	13.6		14.42	13.67			
Inosine 5'-monophosphate	21.52	21.78	20.8	21.42	20.56	20.88	20.88	21.2	20.41	21.77	17.59	21.87	21.22	20.49	20.93	17.98	20.44	20.6	19.83	19.3
Adenosine-5-monophosphate	18.84	16.79	19.74	15.63	19.37	17.17	14.36	17.32	18.47	17.74	19.08	17.17	15.55	16.94	18.53	19.51	14.84	18.44	19.02	18.99
alpha-Tocopherol	13.51			12.63					13.47	12.77		13.42	12.59	13.26	13.59	12.09			12.58	13.69
Cholesterol	22.23	22.1	23.79	22.7	22.25	22	22.27	23.09	22.9	23.21	21.7	22.62	22.04	22.67	22.98	22.4	22.74	22.56	22.29	22.81
Campesterol			15.28		13.95					14.79				14.51			13.92			15.15
Trisaccharide	16.68	18.04	14.99	17.82	15.2	13.29	17.35	17.85	18.94	17.63		19.32	18.92	16.31	16.29	13.23	18.33	15.41	15.48	
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	CAS	Retention Time	Reverse	SimPeak
2-Hydroxypyridine	0142-08-05	6.4598	97.6	9
Pyruvic acid	127-17-3	6.6255	95.1	11
Lactic acid	79-33-4	6.791	98.2	15
Alanine	56-41-7	7.4341	98	19
beta-Hydroxybutyric acid	150-83-4	8.2805	81.3	28
O-Methylphosphate	812-00-0	8.566	78.9	30
Dehydroalanine (possibly from cysteine)	52-90-4	8.8168	91.3	33
Valine	72-18-4	9.1038	95.8	38
gamma-Hydroxybutyric acid	502-85-2	9.3937	78.2	42
Urea	57-13-6	9.5251	98.8	44
Benzoic acid	65-85-0	9.6276	95	46
Ethanolamine	141-43-5	9.8592	75	49
Phosphoric acid	7664-38-2	9.8939	97.7	50
Glycerol	56-81-5	9.9159	79.7	51
Isoleucine	443-79-8	10.2133	88.1	55
Proline	147-85-3	10.2897	85.1	57
Glycine	56-40-6	10.4032	99	59
Succinic acid	110-15-6	10.4924	90	60
Fumaric acid	110-17-8	10.9967	95.5	63
Serine	56-45-1	11.1137	96.9	64
Threonine	72-19-5	11.4594	96.5	66
beta-Alanine	107-95-9	12.044	92	69
Aminomalonic acid	1068-84-4	12.5555	59.1	74
Malic acid	617-48-1	12.7785	96.4	76
Mandelic acid	90-64-2	12.8206	81.7	77
Nicotinamide	98-92-0	12.821	86.9	78
Aspartic acid	56-84-8	13.1915	85.4	81
Methionine	63-68-3	13.1978	79.3	82
Hydroxyprolines	51-35-4	13.2775	95.6	84
Creatinine	60-27-5	13.642	96.4	89
2-Hydroxyglutaric acid	13095-48-2	13.8534	92.2	90
Phosphoenolpyruvic acid	0138-08-09	14.1244	73	92
Hypotaurine	300-84-5	14.2006	90.4	94
Glutamic acid	56-86-0	14.3985	97.4	95
Phenylalanine	63-91-2	14.5151	94.9	96
N-Acetylaspartic acid	997-55-7	14.8164	72.8	99
Pyrophosphate	2466-09-03	14.8482	97.8	100
Taurine	107-35-7	14.999	99	103
2-Aminoadipic acid	542-32-5	15.4525	84.4	109
Pentitols	488-82-4	15.5315	76.4	110
Dihydroxyacetone phosphate	62147-49-3	15.7737	71.8	111
Glycerol 1-phosphate	34363-28-5	15.983	98.8	114
Glutamine	56-85-9	16.1448	90.4	116
2-Phosphoglyceric acid	70195-25-4	16.1656	69.8	117
O-Phosphocolamine	1071-23-4	16.2394	85.3	118
3-Phosphoglyceric acid	0820-11-1	16.4685	94.3	120
Hypoxanthine	68-94-0	16.5299	82.8	121
Citric acid/isocitric acid	5949-29-1	16.6159	95.3	122
Ornithine	70-26-8	16.6374	80.4	123
Dehydroascorbic acid	490-83-5	16.94	90.6	127
Myristic acid or Pentadecanol	544-63-8	16.9875	95.4	128
Fructose or similar ketohexose	57-48-7	17.2195	84	131
Adenine	73-24-5	17.192	87.6	132
Glucose and other aldohexoses	50-99-7	17.4407	98.8	137
Lysine	56-87-1	17.7248	97.1	141
Hexitols	50-70-4	17.8162	84.4	142
Hexuronic acid	14982-50-4	17.8353	78.7	145
Tyrosine	60-18-4	17.8956	95.5	146
Pentadecanoic acid/Hexadecanol	1002-84-2	17.9985	87	148
Ononitol or similar methoxyinositol	6090-97-7	18.0521	63.4	149
Pantothenic acid	0137-08-06	18.3986	72.9	153
Palmitoleic acid	373-49-9	18.7562	77	154
Palmitic acid	57-10-3	18.9683	98	157
Myoinositol	87-89-8	19.3843	95.2	159
Uric acid	69-93-2	19.4218	82.8	160
Ketopentose-5-phosphate	60802-29-1	19.4779	75.3	161
Heptadecanoic acid/Octadecanol	0506-12-7	19.8973	89.4	164
Glutathione (reduced)	70-18-8	20.0757	87.7	166
Linoleic acid	60-33-3	20.5077	80	169
Tryptophan	73-22-3	20.5357	83.2	170
Oleic acid	112-80-1	20.5592	95	171
Stearic acid	57-11-4	20.7888	96.4	173
Fructose-6-phosphate	643-13-0	21.3031	81.4	174
Glucose-6-phosphate	56-73-5	21.3924	98.2	175
Arachidonic acid (also Eicosapentaenoic acid)	506-32-1	21.8775	76.9	178
Myoinositol-2-phosphate	103529-92-6	22.2273	73	179
Arachidic acid/ 1-Heneicosanol	506-30-9	22.4642	76.6	180
beta-Monopalmitin	23470-00-0	23.3322	89	182
Docosahexaenoic acid	6217-54-5	23.4072	98	183
Adenosine/Inosine	58-61-7	23.4721	74.6	184
alpha-Monopalmitin	542-44-9	23.5968	98.3	185
Sucrose and similar disaccharides	57-50-1	23.9669	72.4	187
Fructose 1,6-bisphosphate	488-69-7	24.4949	75	188
Maltose or similar disaccharide	69-79-4	24.7387	82.2	189
beta-Monostearin	31566-31-1	24.7783	93.9	190
alpha-Monostearin	123-94-4	25.0394	99	192
Squalene	0111-02-04	25.3599	65.7	193
Inosine 5'-monophosphate	131-99-7	26.4791	97.4	196
Adenosine-5-monophosphate	61-19-8	26.9745	90.5	197
alpha-Tocopherol	10191-41-0	27.5482	79.9	198
Cholesterol	57-88-5	27.7068	95.4	200
Campesterol	474-62-4	28.4394	80.8	201
Trisaccharide	1109-28-0	30.7688	83.3	202
METABOLITES_END
#END