#METABOLOMICS WORKBENCH kenanazam_20171110_095600_mwtab.txt DATATRACK_ID:1264 STUDY_ID:ST000897 ANALYSIS_ID:AN001459 PROJECT_ID:PR000623
VERSION             	1
CREATED_ON             	November 10, 2017, 10:12 am
#PROJECT
PR:PROJECT_TITLE                 	Non targeted metabolomic profiling of sedentary vs. exercise trained rat hearts
PR:PROJECT_TITLE                 	+/- ischemia reperfusion injury rats
PR:PROJECT_TYPE                  	GC-MS non targeted analysis
PR:PROJECT_SUMMARY               	Non targeted meatbolomic profiling of sedentary vs. exercise trained rat hearts
PR:PROJECT_SUMMARY               	+/- ischemia reperfusion injury
PR:INSTITUTE                     	University of North Carolina
PR:DEPARTMENT                    	McAllister heart Institute, Department of Pathology & Laboratory Medicine
PR:LABORATORY                    	Multiple Centers
PR:LAST_NAME                     	Willis
PR:FIRST_NAME                    	Monte
PR:ADDRESS                       	111 Mason Farm road, Chapel Hill, North Carolina, 27599-7126, USA
PR:EMAIL                         	monte_willis@med.unc.edu
PR:PHONE                         	919-360-7599
PR:FUNDING_SOURCE                	NIH, Fondation Leducq
#STUDY
ST:STUDY_TITLE                   	Untargeted metabolomics analysis of ischemia-reperfusion injured hearts ex vivo
ST:STUDY_TITLE                   	from sedentary and exercise trained rats.
ST:STUDY_SUMMARY                 	The effects of exercise on the heart and its resistance to disease are
ST:STUDY_SUMMARY                 	well-documented. Recent studies have identified exercise-induced resistance to
ST:STUDY_SUMMARY                 	arrhythmia is due to the preservation of mitochondrial membrane potential. To
ST:STUDY_SUMMARY                 	identify novel metabolic changes that occurred parallel to these mitochondrial
ST:STUDY_SUMMARY                 	alterations, we performed non-targeted metabolomics analysis on hearts from
ST:STUDY_SUMMARY                 	sedentary (Sed) and exercise- trained (Ex) rats challenged with isolated heart
ST:STUDY_SUMMARY                 	ischemia-reperfusion injury (I/R). Eight weeks old Sprague- Dawley rats were
ST:STUDY_SUMMARY                 	treadmill trained five days/week for six weeks (exercise duration and intensity
ST:STUDY_SUMMARY                 	progressively increased to 1 hour at 30 m/min up to 10.5% incline, 75-80%
ST:STUDY_SUMMARY                 	VO2mx). The recovery of pre-ischemic function for sedentary rat hearts was
ST:STUDY_SUMMARY                 	28.8+/-5.4% (N=12) compared to exercise trained hearts which recovered
ST:STUDY_SUMMARY                 	51.9%+/-5.7 (N=14)(p<0.001). Non-targeted GC-MS metabolomics analysis of 1)
ST:STUDY_SUMMARY                 	Sedentary rat hearts; 2) Exercise-trained rat hearts; 3) Sedentary rat hearts
ST:STUDY_SUMMARY                 	challenged with global ischemia-reperfusion (I/R) injury; and 4)
ST:STUDY_SUMMARY                 	Exercise-trained rat hearts challeged with global I/R (10/group) revealed 20
ST:STUDY_SUMMARY                 	statistically significant metabolites between groups by ANOVA using
ST:STUDY_SUMMARY                 	Metaboanalyst (p<0.001). Enrichment analysis of these metabolites for
ST:STUDY_SUMMARY                 	pathway-associated metabolic sets indicated a >10 fold enrichment for ammonia
ST:STUDY_SUMMARY                 	recycling and protein biosynthesis (L-Glutamic acid; L-Proline; L-Histidine;
ST:STUDY_SUMMARY                 	L-Serine; L-Aspartic acid; L-Glutamine)(p<=4.05E-05, FDR=0.0024). Subsequent
ST:STUDY_SUMMARY                 	comparison of the sedentary hearts post-I/R and exercise-trained hearts post-I/R
ST:STUDY_SUMMARY                 	further identified significant differences in metabolites related to
ST:STUDY_SUMMARY                 	Aminoacyl-tRNA biosynthesis and nitrogen metabolism (4) (p<=1.24E-05,
ST:STUDY_SUMMARY                 	FDR<=5.07E-4). These studies shed light on novel mechanisms in which
ST:STUDY_SUMMARY                 	exercise-induced cardioprotection occurs in I/R which complement both the
ST:STUDY_SUMMARY                 	mitochondrial stabilization and antioxidant mechanisms recently described. These
ST:STUDY_SUMMARY                 	findings also link protein synthesis and protein degradation (protein quality
ST:STUDY_SUMMARY                 	control mechanisms) with exercise-linked cardioprotection and mitochondrial
ST:STUDY_SUMMARY                 	susceptibility for the first time in cardiac I/R.
ST:INSTITUTE                     	University of North Carolina
ST:DEPARTMENT                    	McAllister heart Institute, Department of Internal medicine
ST:LABORATORY                    	Multiple Centers
ST:LAST_NAME                     	Willis
ST:FIRST_NAME                    	Monte
ST:ADDRESS                       	111 Mason Farm road, Chapel Hill, North Carolina, 27599-7126, USA
ST:EMAIL                         	monte_willis@med.unc.edu
ST:PHONE                         	919-360-7599
ST:STUDY_COMMENTS                	Cardiac tissue
#SUBJECT
SU:SUBJECT_TYPE                  	Animal
SU:SUBJECT_SPECIES               	Rattus norvegicus
SU:TAXONOMY_ID                   	10116
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	H1	Animal Group:Sedentary Control	
SUBJECT_SAMPLE_FACTORS           	-	H4	Animal Group:Sedentary Control	
SUBJECT_SAMPLE_FACTORS           	-	H8	Animal Group:Sedentary Control	
SUBJECT_SAMPLE_FACTORS           	-	H15	Animal Group:Sedentary Control	
SUBJECT_SAMPLE_FACTORS           	-	H19	Animal Group:Sedentary Control	
SUBJECT_SAMPLE_FACTORS           	-	H21	Animal Group:Sedentary Control	
SUBJECT_SAMPLE_FACTORS           	-	H25	Animal Group:Sedentary Control	
SUBJECT_SAMPLE_FACTORS           	-	H30	Animal Group:Sedentary Control	
SUBJECT_SAMPLE_FACTORS           	-	H32	Animal Group:Sedentary Control	
SUBJECT_SAMPLE_FACTORS           	-	H34	Animal Group:Sedentary Control	
SUBJECT_SAMPLE_FACTORS           	-	H2	Animal Group:Exercise Control	
SUBJECT_SAMPLE_FACTORS           	-	H5	Animal Group:Exercise Control	
SUBJECT_SAMPLE_FACTORS           	-	H13	Animal Group:Exercise Control	
SUBJECT_SAMPLE_FACTORS           	-	H14	Animal Group:Exercise Control	
SUBJECT_SAMPLE_FACTORS           	-	H18	Animal Group:Exercise Control	
SUBJECT_SAMPLE_FACTORS           	-	H23	Animal Group:Exercise Control	
SUBJECT_SAMPLE_FACTORS           	-	H27	Animal Group:Exercise Control	
SUBJECT_SAMPLE_FACTORS           	-	H28	Animal Group:Exercise Control	
SUBJECT_SAMPLE_FACTORS           	-	H36	Animal Group:Exercise Control	
SUBJECT_SAMPLE_FACTORS           	-	H39	Animal Group:Exercise Control	
SUBJECT_SAMPLE_FACTORS           	-	H3	Animal Group:Sedentary Ischemia/Reperfusion Injury	
SUBJECT_SAMPLE_FACTORS           	-	H7	Animal Group:Sedentary Ischemia/Reperfusion Injury	
SUBJECT_SAMPLE_FACTORS           	-	H10	Animal Group:Sedentary Ischemia/Reperfusion Injury	
SUBJECT_SAMPLE_FACTORS           	-	H12	Animal Group:Sedentary Ischemia/Reperfusion Injury	
SUBJECT_SAMPLE_FACTORS           	-	H16	Animal Group:Sedentary Ischemia/Reperfusion Injury	
SUBJECT_SAMPLE_FACTORS           	-	H24	Animal Group:Sedentary Ischemia/Reperfusion Injury	
SUBJECT_SAMPLE_FACTORS           	-	H26	Animal Group:Sedentary Ischemia/Reperfusion Injury	
SUBJECT_SAMPLE_FACTORS           	-	H33	Animal Group:Sedentary Ischemia/Reperfusion Injury	
SUBJECT_SAMPLE_FACTORS           	-	H35	Animal Group:Sedentary Ischemia/Reperfusion Injury	
SUBJECT_SAMPLE_FACTORS           	-	H37	Animal Group:Sedentary Ischemia/Reperfusion Injury	
SUBJECT_SAMPLE_FACTORS           	-	H6	Animal Group:Exercise Ischemia/Reperfusion Injury	
SUBJECT_SAMPLE_FACTORS           	-	H9	Animal Group:Exercise Ischemia/Reperfusion Injury	
SUBJECT_SAMPLE_FACTORS           	-	H11	Animal Group:Exercise Ischemia/Reperfusion Injury	
SUBJECT_SAMPLE_FACTORS           	-	H17	Animal Group:Exercise Ischemia/Reperfusion Injury	
SUBJECT_SAMPLE_FACTORS           	-	H20	Animal Group:Exercise Ischemia/Reperfusion Injury	
SUBJECT_SAMPLE_FACTORS           	-	H22	Animal Group:Exercise Ischemia/Reperfusion Injury	
SUBJECT_SAMPLE_FACTORS           	-	H29	Animal Group:Exercise Ischemia/Reperfusion Injury	
SUBJECT_SAMPLE_FACTORS           	-	H31	Animal Group:Exercise Ischemia/Reperfusion Injury	
SUBJECT_SAMPLE_FACTORS           	-	H38	Animal Group:Exercise Ischemia/Reperfusion Injury	
SUBJECT_SAMPLE_FACTORS           	-	H40	Animal Group:Exercise Ischemia/Reperfusion Injury	
#COLLECTION
CO:COLLECTION_SUMMARY            	Cardiac tissue was harvested amd then flash frozen in a liquid nitrogen.
#TREATMENT
TR:TREATMENT_SUMMARY             	Fraction of cardiac tissue weighed (25-50 mg wet weight), then the finely cut up
TR:TREATMENT_SUMMARY             	tissue quickly added to fresh pre-made buffer (50 % acetyl-nitrile, 50 % water,
TR:TREATMENT_SUMMARY             	0.3% formic acid) at a standard concentration of 25 mg/475 mcl buffer then fully
TR:TREATMENT_SUMMARY             	homogenized on ice for and placed on dry ice/stored at - 80C Fraction of cardiac
TR:TREATMENT_SUMMARY             	tissue weighed (25-50 mg wet weight), then the finely cut up tissue quickly
TR:TREATMENT_SUMMARY             	added to fresh pre-made buffer (50 % acetyl-nitrile, 50 % water, 0.3% formic
TR:TREATMENT_SUMMARY             	acid) at a standard concentration of 25 mg/475 mcl buffer then fully homogenized
TR:TREATMENT_SUMMARY             	on ice for and placed 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. The samples were crash
SP:SAMPLEPREP_SUMMARY            	deprotonized by methanol precipitation and spiked with D27-deuterated myristic
SP:SAMPLEPREP_SUMMARY            	acid (D27-C14:0) as an internal standard for retention-time locking and dried.
SP:SAMPLEPREP_SUMMARY            	The trimethylsilyl-D27-C14:0 standard retention time (RT) was set at 16.727 min.
SP:SAMPLEPREP_SUMMARY            	Reactive carbonyls were stabilized at 50C with methoxyamine hydrochloride in dry
SP:SAMPLEPREP_SUMMARY            	pyridine. Metabolites were made volatile with TMS groups using
SP:SAMPLEPREP_SUMMARY            	N-methyl-N-(trimethylsilyl) trifluoroacetamide or MSTFA with catalytic
SP:SAMPLEPREP_SUMMARY            	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         	Peak values (Log transformed)
MS_METABOLITE_DATA_START
Samples	H1	H4	H8	H15	H19	H21	H25	H30	H32	H34	H2	H5	H13	H14	H18	H23	H27	H28	H36	H39	H3	H7	H10	H12	H16	H24	H26	H33	H35	H37	H6	H9	H11	H17	H20	H22	H29	H31	H38	H40
Factors	Animal Group:Sedentary Control	Animal Group:Sedentary Control	Animal Group:Sedentary Control	Animal Group:Sedentary Control	Animal Group:Sedentary Control	Animal Group:Sedentary Control	Animal Group:Sedentary Control	Animal Group:Sedentary Control	Animal Group:Sedentary Control	Animal Group:Sedentary Control	Animal Group:Exercise Control	Animal Group:Exercise Control	Animal Group:Exercise Control	Animal Group:Exercise Control	Animal Group:Exercise Control	Animal Group:Exercise Control	Animal Group:Exercise Control	Animal Group:Exercise Control	Animal Group:Exercise Control	Animal Group:Exercise Control	Animal Group:Sedentary Ischemia/Reperfusion Injury	Animal Group:Sedentary Ischemia/Reperfusion Injury	Animal Group:Sedentary Ischemia/Reperfusion Injury	Animal Group:Sedentary Ischemia/Reperfusion Injury	Animal Group:Sedentary Ischemia/Reperfusion Injury	Animal Group:Sedentary Ischemia/Reperfusion Injury	Animal Group:Sedentary Ischemia/Reperfusion Injury	Animal Group:Sedentary Ischemia/Reperfusion Injury	Animal Group:Sedentary Ischemia/Reperfusion Injury	Animal Group:Sedentary Ischemia/Reperfusion Injury	Animal Group:Exercise Ischemia/Reperfusion Injury	Animal Group:Exercise Ischemia/Reperfusion Injury	Animal Group:Exercise Ischemia/Reperfusion Injury	Animal Group:Exercise Ischemia/Reperfusion Injury	Animal Group:Exercise Ischemia/Reperfusion Injury	Animal Group:Exercise Ischemia/Reperfusion Injury	Animal Group:Exercise Ischemia/Reperfusion Injury	Animal Group:Exercise Ischemia/Reperfusion Injury	Animal Group:Exercise Ischemia/Reperfusion Injury	Animal Group:Exercise Ischemia/Reperfusion Injury
1,2-Propanediol						14.21					11.61	13.61	14.45	13.66	13.81	13.47		13.24	15.29	16.85		13.23	13.07	14.72	13.70	15.32			13.61	15.26			12.32					14.50	11.75	
2-Aminoadipic acid	19.37	17.97	18.80	19.56	19.41	19.68	19.66	18.98	19.53	19.70	19.50	19.27	19.23	19.42	19.67	19.62	19.80	19.82	19.38	19.74	18.79	19.74	19.30	19.42	19.30	19.77	19.19		19.56	19.50		19.04	19.30	19.38	19.52	19.70		19.81	19.56	18.45
2-Hydroxypyridine	14.68		13.79	14.64	14.57	14.67	14.90	14.55	14.65	14.81	14.62	14.61	14.52	14.68	14.47	14.90	14.95	15.02	14.87	14.90	13.84	14.58	14.39	14.48	14.46	14.86	14.53		14.79	14.59		14.41	14.41	14.58	14.46	14.66		14.95	14.88	14.35
3-Phosphoglyceric acid				12.58								13.87					13.44		13.62			13.34	13.89	13.97		14.95	14.99			12.88			13.57	14.47				14.21	13.43	
Adenine	13.49	11.77		12.99	13.29	12.60	13.05	12.86	12.99		13.40	12.71	13.78	12.81	13.30	12.99		12.85	12.82	13.08						13.02	12.75					12.83			12.74			12.83	13.18	
Adenosine									13.07														13.40	16.90					17.64									14.64		
Adenosine-5-monophosphate	16.86	16.57	17.88	19.31	20.09	19.26	20.21	19.44	19.72	19.27		18.97	19.66	18.83	19.72	18.85	20.60	20.66	20.51	20.66		18.82	18.13	18.92	18.20	19.09	19.42		19.48	19.42		17.78	18.53	18.68	19.16	18.84		19.05	20.48	17.74
Alanine	17.00	15.31	16.04	16.61	16.33	16.45	16.65	16.58	16.56	16.71	16.74	16.38	15.85	16.58	17.06	16.56	17.26	17.38	16.97	17.01		16.64	15.95	16.53	15.63	17.48	15.85		17.11	17.00		16.10	16.05	15.87	16.41	15.81		16.79	17.09	15.64
alpha-Monopalmitin	19.34	18.00	18.77	19.53	19.19	19.28	19.57	19.20	19.17	20.07	19.43	19.37	19.42	19.40	19.55	19.66	19.49	19.88	19.65	19.65	18.85	19.95	19.59	19.14	19.24	19.81	19.60	17.23	19.74	20.06	15.99	19.29	19.54	19.01	19.43	19.22		19.89	19.61	18.96
alpha-Monostearin	22.23	20.70	21.70	22.36	22.07	22.13	22.44	22.00	22.07	22.81	22.38	22.02	22.34	22.16	22.45	22.01	22.27	22.77	22.41	22.63	21.66	22.77	22.34	21.99	22.15	22.65	22.37	20.22	22.48	22.84	19.11	22.14	22.40	22.03	22.25	22.20	15.66	22.69	22.38	21.90
alpha-Tocopherol	15.06	13.67	14.22	15.22	14.97	14.11	14.04	14.95	14.84	13.27	15.82	15.07	15.19		15.04	13.24		14.41	14.52		13.86	14.33	12.72	14.75	13.02	13.52		12.09		13.64		14.42	13.84	15.14		13.92		13.84	13.14	13.21
Arachidonic acid (also Eicosapentaenoic acid)	17.78	18.19	17.21	17.43	17.76	17.84	16.63	17.61	17.86	16.09	17.61	17.09	17.76	17.82	16.87	17.38	17.10	17.63	16.17	17.20	17.82	17.04	16.41	17.73	16.84	17.02	16.75	16.86	16.94	15.88		17.17	16.39	17.11	16.65	17.57			16.68	
Asparagine	16.24					16.52	16.08				15.82	16.19	15.72	15.75		16.75		16.77		16.20		15.87			14.25	15.55							15.06	14.68		15.56		15.25	16.54	
Aspartic acid	18.24	14.49	17.34	18.68	18.34	18.98	19.06	18.86	18.43	18.39	18.55	18.91	18.79	17.78	18.77	19.33	18.90	19.11	18.80	18.84			16.88	16.62	17.01	17.21			15.78	14.93		17.57	17.07		16.06	16.99			18.82	16.64
Benzoic acid	16.60		16.08	16.81	16.38	16.74	16.69	16.38	16.54	16.87	16.73	16.48	16.72	16.76	16.68	17.12	17.03	16.85	16.93	16.89	15.86	16.70	16.58	16.44	16.54	16.88	16.39	14.13	16.85	16.81		16.45	16.58	16.55	16.67	16.79		16.90	16.76	16.36
beta-Monopalmitin	14.28		13.62		14.05		14.14		13.65				14.03								14.57			13.10	14.56	14.24				14.73		14.08							13.51	
beta-Monostearin	17.37	16.12	17.10	17.48	17.34	17.35	17.42	17.31	17.28	18.05	17.57	17.07	17.52	17.45	17.63	17.56	17.73	18.13	17.79	17.60	17.18	17.91	17.25	17.35	17.38	17.90	17.48	15.35	17.78	17.99	13.89	17.45	17.75	17.31	17.42	17.20		18.10	17.47	17.11
beta-Sitosterol	12.18				14.94	15.17		15.26	15.52		15.45	11.11					15.09				13.98				13.39				13.08					14.22						
C10 hydrocarbon						12.24					12.32		12.29		12.99	12.91	13.01	13.04	12.51					12.71											12.61			12.68		
C11 hydrocarbon									12.65			12.55	12.94	12.19										12.97	12.35								12.63	13.17						
C13 hydrocarbon	12.70		13.56	13.22	13.27		13.14	13.41	13.72	13.75	13.62	12.66	13.61		13.90		13.73	14.27	13.73	13.48	12.36	14.17		14.09	13.63	14.50	13.57		14.63			12.44	13.30		13.92	13.73		13.61	12.97	12.97
C15 hydrocarbon								14.06		14.45								14.09						13.06	14.18										13.48	14.11		14.03		13.37
Campesterol	13.41		13.40	14.38	15.86	12.45	12.82	15.21			14.53	14.98	14.85	12.06	15.14	15.36	15.45	14.28	13.26	14.59	14.58	13.86			13.65	14.26	14.80		14.73	12.53				15.09						
Cholesterol	21.34	20.49	20.49	21.52	21.67	21.39	21.58	21.78	21.51	20.78	21.53	21.48	21.62	21.70	21.34	21.58	21.70	21.81	21.34	21.39	20.88	21.24	21.09	21.24	21.20	21.61	20.95	19.16	21.46	21.16	18.13	21.10	21.00	21.51	21.18	21.65		21.35	21.58	20.14
Citric acid/isocitric acid	15.92		16.36	15.48	17.38	17.42	16.36	16.25	16.33	14.64	16.84	16.50	17.45	16.43	16.76	15.24	17.41	17.33	16.93	17.97	15.58	17.57	17.08	16.34	17.00	17.91	17.24	14.60	17.05	17.36		18.11	17.25	18.21	17.31	17.50		16.93	16.98	16.62
Creatinine	19.95	18.90	18.84	19.66	19.31	19.22	19.85	19.20	19.37	19.06	20.42	19.76	19.94	19.55	19.75	19.83	19.93	19.59	19.69	19.45	17.62	18.60	18.26	18.89	18.25	18.65	17.88	15.58	18.64	18.55	15.38	18.24	17.65	18.35	18.92	18.39		18.53	19.60	18.22
Dehydroascorbic acid	15.43	14.48	14.72	16.29	15.79	14.86	16.68	16.20	15.79	14.80	16.13	15.77	15.69	15.03	15.98	15.12	16.32	15.77	15.35	14.31		15.17	13.05	14.05	14.56	14.65	12.90		15.19	14.85		14.47	12.48	13.62	13.85	14.18		14.27	15.59	13.74
deuterated Myristic Acid (RTL std)	21.01	19.62	20.57	21.10	20.94	21.14	21.26	20.78	20.90	21.23	21.13	20.93	21.04	21.16	21.05	21.53	21.41	21.39	21.42	21.41	20.38	21.22	21.11	20.98	21.05	21.40	20.96	18.70	21.30	21.11	17.75	20.86	21.09	21.01	21.02	21.29		21.45	21.21	20.56
Docosahexaenoic acid		17.01			16.58	16.60	16.39	16.78	15.69	15.09	16.08	16.71	16.81	16.92	15.67	16.29	16.10			16.06	16.47	15.94		16.70	16.23	16.55	15.01		16.14	15.02	15.13	15.84	14.72	16.55	15.79	15.34		15.70	15.41	
Ethanolamine		11.60		14.42	13.63	14.85	13.19	13.86	15.22	12.57			14.08	14.37	12.48	14.11	13.32	13.83	13.14	13.93		12.42			12.62		12.95	13.20	13.12	12.22			12.39	12.10	12.41	14.16		13.49	14.10	12.18
Fructose or similar ketohexose	14.36		13.64	15.82	14.57	15.04	15.38	15.66	14.44			14.48	14.45	15.38			14.57	14.96		14.86	15.44	15.47	15.95	16.27	15.58	15.09	15.13		16.04	15.10		15.77		15.82	14.98	16.30		16.02	15.53	15.21
Fumaric acid	12.26		11.75	13.40	14.21	13.51	14.34	14.11	13.73	12.87	13.34	12.98	14.41	13.77	13.43	13.47	14.82	14.63	14.24	14.27		14.32	12.57	13.08	12.92	15.26	13.87		14.35	14.71		13.01	13.06	14.51	13.47	14.07		14.66	14.45	12.51
Glucose and other aldohexoses	22.99	21.40	22.83	23.29	23.38	23.54	23.54	23.12	23.06	23.57	23.31	22.91	23.40	23.35	23.15	22.69	23.36	23.56	23.35	23.70	22.93	23.69	23.63	23.57	23.56	23.74	23.46	21.34	23.82	23.39	20.34	23.34	23.58	23.39	23.30	23.69	17.47	22.10	23.37	23.19
Glucose-6-phosphate	14.30	14.19	14.80	15.02	16.62	15.17	16.22	15.66	15.15	15.19	15.65	15.43	16.22	16.17	14.79	15.17	15.79	16.20	15.69	15.85	16.26	17.46	15.73	17.42	16.74	17.15	16.71		16.90	15.77		16.88	16.02	16.99	16.47	16.86		17.32	16.41	15.59
Glutamic acid	20.75	20.06	20.16	20.83	21.15	20.81	21.09	20.91	20.93	20.61	21.10	20.80	21.24	21.15	20.73	21.09	21.28	21.61	20.95	20.81	18.35	20.69	19.30	19.87	19.84	20.34	20.44	17.61	19.47	20.04	16.73	19.75	19.44	20.14	20.50	20.27		19.97	21.12	18.96
Glutamine	20.37		17.91	19.82	19.66	19.92	20.33	19.50	19.61	19.83	20.06	19.67	19.96	19.96	19.80	19.20	20.41	20.13	19.73	20.30		19.09	17.67	18.71	18.61	18.99	19.06		18.71	18.34		18.29	17.61	18.53	19.00	18.59		18.56	20.04	17.61
Glycerol	18.06		15.99	15.70	16.59	15.96	16.63	15.34	15.01	16.68	17.23	16.28	16.63	15.59	17.07	17.16			15.03		16.07	16.50	15.90	17.04	16.28	17.27	16.64		17.25	15.76		15.87	16.38	15.61	16.10	15.19		17.02		15.56
Glycerol 1-phosphate	15.75	15.71	15.54	15.44	16.34	16.15	15.92	16.32	16.21	15.22	16.28	16.16	15.96	16.28	15.96	15.42	16.70	16.45	15.92	16.15	17.90	18.86	17.56	18.94	17.75	19.76	19.19	16.13	19.82	18.97	14.89	17.08	17.75	18.10	17.72	17.81		19.04	16.25	15.44
Glycine	14.64	14.89	15.04	16.68	16.57	16.66	16.41	16.52	16.63	16.62	15.46	16.27	16.73	16.75	16.80	17.41	16.73	16.94	16.70	17.00	13.49	16.23	15.62	15.81	15.91	16.47	15.62		16.04	16.33		15.63	15.61	15.72	16.03	16.35		16.70	16.54	14.94
Heptadecanoic acid/Octadecanol	15.41	13.81	14.76	14.78	14.60	14.80	14.89	15.08	14.80	14.99	15.28	14.65	12.72	13.98	15.62		15.44	16.05	15.30	15.17	14.84	15.81	14.16	15.19	15.32	15.96	15.38		15.46	15.39		15.15	15.49	13.76	15.20	14.70		14.70	14.92	13.99
Histidine	14.00	12.88	13.60	15.36	15.11	14.79	16.22	14.35	15.40		15.88	15.25	15.70	15.20	15.05	15.28	15.17	16.08	14.18	14.46		12.54	12.33	14.38	13.84	13.27	13.94		13.28			13.94	12.36	13.78	15.08	13.56				
Hypotaurine	15.09	15.19	16.58	17.27	17.42	17.67	17.40	17.50	16.87	17.19	15.05	15.91	16.76	16.56	16.91	17.07	18.14	17.97	17.28	17.98	14.77		15.44	16.85	15.74	16.40	16.98	15.48	16.70	16.99		14.72	15.90	17.33	16.80	16.70		16.81	17.47	16.24
Lactic acid	17.43		16.72	16.54	16.71	16.83	16.70	16.30	16.89	16.52	17.65	17.12	16.78	16.95	17.11	16.37	17.16	17.14	17.48	17.05	16.91	17.39	17.03	18.83	16.58	18.52	16.94		18.41	17.52		16.53	16.69	17.29	16.75	16.73		17.60	16.92	15.64
Linoleic acid	17.03	16.88	16.78	15.54	17.12	17.09	16.76	17.15	17.19		17.30	17.01	17.72	16.17	15.40	16.50	17.18	17.05		16.75	17.08	16.43	15.41	16.62	16.08	15.78		17.23	16.77			16.15	15.56	16.45	15.90	16.90		16.27	16.69	
Lysine	17.39	17.45	16.97	18.21	18.82	18.46	18.12	17.25	18.49	16.99	17.74	17.03	18.29	17.26	18.13	17.20	17.79	18.88	17.77	18.50	15.68	18.33	17.29	18.12	18.10	17.26	18.24		18.24	17.24	15.57	17.75	17.42	17.97	18.52	18.21		17.19	18.36	17.44
Malic acid			15.40		16.67	16.98	16.09	16.20	15.83	15.18	17.16	15.95	16.64	16.53	16.41	15.46	17.55	17.09	15.78	16.70	14.67	16.19		15.27	15.15	16.99	14.79		14.69	14.76			15.81	15.82	15.67	15.55		15.86		
MSTFA artifact	13.99		14.19	15.48	15.33	15.68	15.38	15.29	15.63	15.80	14.28	14.49	15.28	15.23	15.21	16.16	15.93	15.94	15.78	16.14	13.07	14.76	15.16	15.21	15.50	16.20	15.46		15.88	15.78		14.78	14.99	15.24	15.46	15.67		15.99	15.92	15.39
Myoinositol	18.34	17.32	17.84	18.75	18.87	18.93	18.99	19.40	18.65	18.37	19.00	18.73	19.02	19.33	19.00	19.42	19.32	19.08	18.83	19.15	17.69	18.55	17.91	18.00	17.88	18.84	18.12	15.49	18.63	18.34		17.96	18.02	18.36	18.37	18.62		18.61	19.33	17.44
Myoinositol-2-phosphate							14.70								13.30		15.41	15.01		15.26		12.97				13.69	13.00		13.85			13.23	13.81		13.98				14.82	
Myristic acid or Pentadecanol	15.93	14.16	15.61	15.73	15.78	15.70	15.50	15.76	15.82	15.96		15.62	16.35	15.55	16.53	16.41	16.49	16.82	16.36	16.39	15.52	16.70	16.04	16.28	15.86	16.84	16.57	13.37	16.71	16.60		16.11	16.45	15.43	16.41	16.18		16.72	14.77	15.37
Nicotinamide	13.23			13.82		12.24		12.77				12.64	12.30		12.35								12.63	13.11								10.99				9.81				
Oleic acid	14.10			13.66	13.61	13.54	13.81	13.31	13.05				14.55					13.55			13.60					14.21			12.48											
O-Methylphosphate	13.37		14.58	15.89	16.04	16.12	16.13	15.96	15.40	15.65	15.46	14.31	15.87	16.10	14.86	16.34	16.03	16.42	15.02	15.79		15.95	14.43	14.55	15.50	15.96	15.68	13.20	14.21	14.89		15.25	14.92	15.55	15.65	16.00		15.77	16.10	14.88
O-Phosphocolamine			15.15	17.06	17.33	17.04	17.45	17.58	17.63	17.09		15.43	17.23	16.75	17.12	17.54	17.75	17.86	17.65	17.99		14.70	15.62	16.40	16.35	16.97	16.99	15.71	17.57	17.23		15.74	15.65	16.77	16.77	17.14		16.98	17.81	16.56
Palmitamide				16.23	13.73			14.56					15.61	13.27																										
Palmitic acid	19.99	18.60	19.32	19.92	19.70	19.69	19.80	19.74	19.66	20.18	20.09	19.98	20.09	19.83	20.23	20.11	20.22	20.48	20.23	20.04	19.42	20.51	19.95	19.96	19.98	20.64	20.10	17.78	20.48	20.32	16.87	19.92	20.09	19.74	19.98	19.72		20.39	19.97	19.07
Pantothenic acid	14.76	12.44	14.34	14.12	15.00	13.86	14.61	15.43	15.43	14.51	15.07	15.65	15.75	15.31	14.91	15.44	16.40	15.03		14.44			13.10	14.33		14.42	13.77							14.30		14.30			14.79	
Phosphoric acid	22.22	21.11	21.24	21.95	22.25	21.98	22.35	22.02	22.31	21.92	22.50	22.26	22.33	21.97	22.32	22.10	22.88	22.73	22.63	22.84	21.53	22.23	22.06	22.21	21.53	22.42	22.06	19.99	21.38	22.49	18.85	21.70	21.73	22.12	22.24	22.22	16.33	22.39	22.88	21.68
Proline	15.08			13.22	14.19	15.10	13.82	12.32	13.15	12.20	14.50	13.64	12.79	13.63	13.47	13.97	13.29	14.95	14.46			13.55	12.07	12.08	12.04	12.11	12.07		12.06	12.19		12.07	12.10	11.98	11.76	12.88		12.80	15.03	
Pyrophosphate	17.79	17.32	18.21	18.85	19.46	18.96	19.42	18.95	18.80	18.49	18.94	19.17	19.47	18.88	18.95	19.20	19.77	19.78	18.68	19.08	15.67	19.47	17.78	18.49	18.59	18.78	19.04	15.67	17.42	18.51	14.92	18.73	18.31	18.83	19.04	18.64		18.33	19.37	17.67
Pyruvic acid	13.22		12.63	12.81	13.03	13.46	13.47	13.15	12.86	14.54	12.80	12.96	13.13	12.87	13.08	14.63	14.71	15.18	14.43	13.91	11.98	12.97	13.21	13.35	13.29	14.25	12.62		14.70	14.46		12.91	12.88	13.16	13.00	13.03		14.65	14.47	12.92
Serine	14.97	14.75	15.04	15.72	16.15	16.01	16.51	16.70	16.12	16.21	17.02	17.29	16.07	17.42	16.23	17.36	17.08	16.44	17.21	16.79	12.37	14.93	13.85	13.51	14.39	15.60	11.94		14.39	14.60		14.74	12.00	12.92		14.73		15.31	18.03	13.71
Siloxanes_R1				11.95	13.18	16.17	15.49		15.44	15.53				13.65	13.38	15.75	16.24	14.97	15.76	15.90			13.89	11.98	12.87	15.16	15.40		15.77	15.23		12.74	12.68	13.66		15.28		15.63	15.70	
Siloxanes_R2			11.25		12.60	13.31	12.20	14.28	13.60	13.51				12.02	13.18	13.51	13.57	12.63	13.68	13.98							13.32		13.49	13.60				12.68		13.04		13.64	14.26	14.10
Siloxanes_R3			12.52		13.29	12.25		15.16	12.50	12.98					13.72	14.09		11.54		13.23	12.60						12.68			13.87						13.44		12.70	12.49	14.77
Spermidine		15.35	15.38	16.12	14.76	15.06	15.17	15.71	16.09	15.29	14.57	15.53	15.80	15.94	15.91	15.81	16.03	15.56	15.54	14.95	14.75	14.85	15.35	15.96	15.86	15.94	15.91	14.74	15.64	15.00		15.89	15.88	15.65	15.99	16.28		16.11	15.22	14.74
Spermine		14.69	13.29		13.10	14.87	13.19		14.21				14.35	14.33		14.46				12.12	13.76	13.44	13.76	14.16	15.06	13.30	14.24	14.04				14.85	14.71		13.42	14.81		14.77	12.40	
Squalene		14.05	14.22	15.23	15.35	15.24	15.23	14.87	14.91	13.99	15.32		15.15	15.28			16.00	15.32	14.06		14.08		14.19	14.75	14.08	14.35	14.85		15.14			14.02		14.95	14.63	15.03			13.50	
Stearamide	15.57	15.71	15.71	16.71	16.38	16.29	16.07	16.15	16.40	15.29	15.82	15.97	16.61	16.26	15.58	16.03	15.78	16.10		15.95	16.19	15.29	15.07	16.28	15.56	15.45			14.61			15.56	15.12	16.58	15.66	15.76		14.78	15.95	14.72
Stearic acid	20.80	19.91	20.48	21.16	20.90	20.74	20.94	20.83	20.78	21.28	21.15	21.15	21.25	20.94	21.53	21.31	21.45	21.73	21.25	21.19	20.53	21.82	20.98	21.18	21.21	21.67	21.16	19.08	21.52	21.52	18.15	21.01	21.10	20.95	21.22	20.89	15.55	21.44	21.16	20.22
Succinic acid				15.82		15.15		15.15	15.72	15.21	15.71	15.04		14.94	15.85		16.20		16.03	15.73				16.32		16.83			17.30	15.77								15.80	15.67	
Sucrose and similar disaccharides	13.76							14.01					14.33									14.99	14.89							16.19										
Taurine	17.42	21.27	21.07	20.28	20.98		20.31	21.24	20.96	21.15	19.35	19.92	19.68	19.59	20.83		20.73	21.13	20.92			18.53		20.72		19.50	20.37	19.76		19.62	18.90	19.57	17.83	19.22	20.36				19.69	20.26
Threonine	15.84	15.11	14.57	15.47	16.54	16.15	16.04	15.29	15.73	15.21	16.11	15.37	15.61	15.70	15.54		16.07	16.58	16.33	15.66		15.55	14.41	15.24	14.70	15.11	14.98		14.78	15.47		14.89	14.29	15.01	15.35	14.85		14.89	16.45	14.38
Tyrosine				12.93		12.33								12.56	12.21				11.21					12.70	11.90		11.87					12.30	12.25							
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	CAS	Fiehn_reten_Index
1,2-Propanediol	57-55-6	719.60
2-Aminoadipic acid	542-32-5	1370.13
2-Hydroxypyridine	142-08-5	745.31
3-Phosphoglyceric acid	820-11-1	1465.73
Adenine	73-24-5	1535.00
Adenosine	58-61-7	2242.20
Adenosine-5-monophosphate	61-19-8	2716.39
Alanine	56-41-7	793.90
alpha-Monopalmitin	542-44-9	2259.72
alpha-Monostearin	123-94-4	2449.46
alpha-Tocopherol	10191-41-0	2797.53
Arachidonic acid (also Eicosapentaenoic acid)	506-32-1	2047.42
Asparagine	70-47-3	1329.05
Aspartic acid	56-84-8	1082.94
Benzoic acid	65-85-0	919.41
beta-Monopalmitin	23470-00-0	2226.93
beta-Monostearin	31566-31-1	2413.87
beta-Sitosterol	19044-06-5	3018.80
C10 hydrocarbon		738.40
C11 hydrocarbon		794.69
C13 hydrocarbon		946.39
C15 hydrocarbon		1153.67
Campesterol	474-62-4	2922.73
Cholesterol	57-88-5	2817.84
Citric acid/isocitric acid	5949-29-1	1480.01
Creatinine	60-27-5	1214.49
Dehydroascorbic acid	490-83-5	1510.67
deuterated Myristic Acid (RTL std)		1496.01
Docosahexaenoic acid	6217-54-5	2235.46
Ethanolamine	141-43-5	933.88
Fructose or similar ketohexose	57-48-7	1532.90
Fumaric acid	110-17-8	1011.99
Glucose and other aldohexoses	50-99-7	1560.42
Glucose-6-phosphate	56-73-5	1986.54
Glutamic acid	56-86-0	1278.90
Glutamine	56-85-9	1435.28
Glycerol	56-81-5	937.85
Glycerol 1-phosphate	34363-28-5	1420.04
Glycine	56-40-6	970.49
Heptadecanoic acid/Octadecanol	506-12-7	1819.48
Histidine	5934-29-2	1585.09
Hypotaurine	300-84-5	1260.84
Lactic acid	79-33-4	761.47
Linoleic acid	60-33-3	1888.57
Lysine	56-87-1	1588.89
Malic acid	617-48-1	1145.15
MSTFA artifact		995.08
Myoinositol	87-89-8	1760.35
Myoinositol-2-phosphate	103529-92-6	2086.39
Myristic acid or Pentadecanol	544-63-8	1516.52
Nicotinamide	98-92-0	1143.73
Oleic acid	112-80-1	1895.04
O-Methylphosphate	812-00-0	852.61
O-Phosphocolamine	1071-23-4	1444.00
Palmitamide	629-54-9	1918.23
Palmitic acid	57-10-3	1718.84
Pantothenic acid	137-08-6	1658.74
Phosphoric acid	7664-38-2	936.27
Proline	147-85-3	962.98
Pyrophosphate	206-97-5	1317.48
Pyruvic acid	127-17-3	759.66
Serine	56-45-1	1019.66
Siloxanes_R1		706.64
Siloxanes_R2		816.93
Siloxanes_R3		966.05
Spermidine	124-20-9	1930.38
Spermine	71-44-3	2419.97
Squalene	111-02-4	2491.11
Stearamide	124-26-5	2119.94
Stearic acid	57-11-4	1920.57
Succinic acid	110-15-6	977.00
Sucrose and similar disaccharides	57-50-1	2305.44
Taurine	107-35-7	1330.99
Threonine	72-19-5	1044.44
Tyrosine	60-18-4	1606.26
METABOLITES_END
#END