#METABOLOMICS WORKBENCH montewillis_20170324_120951 DATATRACK_ID:867 STUDY_ID:ST000576 ANALYSIS_ID:AN000886 PROJECT_ID:PR000424
VERSION             	1
CREATED_ON             	April 3, 2017, 9:53 am
#PROJECT
PR:PROJECT_TITLE                 	Effects of the Kinase Inhibitor Sorafenib on Heart, Muscle, Liver, and Serum
PR:PROJECT_TITLE                 	Metabolism In Vivo using Non-targeted Metabolomics Analysis Mice
PR:PROJECT_TYPE                  	GC-MS non targeted analysis
PR:PROJECT_SUMMARY               	Non targeted metabolomic analysis on samples from rats expressing human amylin.
PR:INSTITUTE                     	University of North Carolina
PR:DEPARTMENT                    	McAllister heart Institute, Department of Internal 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                   	Effects of the Kinase Inhibitor Sorafenib on Heart Metabolism In Vivo using
ST:STUDY_TITLE                   	Non-targeted Metabolomics Analysis tissue).
ST:STUDY_SUMMARY                 	The human kinome consists of ~500 kinases, including 150 proposed as therapeutic
ST:STUDY_SUMMARY                 	targets. progression, cell death, differentiation, and survival. It is not
ST:STUDY_SUMMARY                 	surprising, then, that new tyrosine kinase inhibitors (TKIs) developed to treat
ST:STUDY_SUMMARY                 	cancer also exhibit cardiotoxicity, including sorafenib. We hypothesized that
ST:STUDY_SUMMARY                 	sorafenib cardiotoxicity is related to its deleterious effects on specific
ST:STUDY_SUMMARY                 	cardiac metabolic pathways given the critical role of TKs in cardiac metabolism.
ST:STUDY_SUMMARY                 	FVB/N mice (10/group) were challenged with sorafenib or vehicle control daily
ST:STUDY_SUMMARY                 	for two weeks. Echocardiographic assessment of the heart identified systolic
ST:STUDY_SUMMARY                 	dysfunction consistent with cardiotoxicity compared to vehicle treated controls.
ST:STUDY_SUMMARY                 	Cardiac, skeletal muscle, liver, and serum were flash frozen and prepped for
ST:STUDY_SUMMARY                 	non-targeted GC-MS metabolomics analysis. Compared to vehicle treated controls,
ST:STUDY_SUMMARY                 	sorafenib-treated hearts exhibited significant alterations in 11 metabolites,
ST:STUDY_SUMMARY                 	including markedly altered taurine/hypotaurine metabolism by pathway enrichment
ST:STUDY_SUMMARY                 	analysis (25-fold enrichment). These studies identify sorafenib-induced
ST:STUDY_SUMMARY                 	alterations in cardiac alanine and taurine/hypotaurine metabolic. Interventions
ST:STUDY_SUMMARY                 	to rescue or prevent sorafenib-related cardiotoxicity warrant consideration of
ST:STUDY_SUMMARY                 	therapies targeting the taurine/hypotaurine deficiency identified in the current
ST:STUDY_SUMMARY                 	study.
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                	Heart, Liver, Skeletal Muscle (Gastrocnemius), Serum
#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           	-	PBS Ctl 1	Vehicle (PBS) Control Treatment:Vehicle (PBS) Control Treatment	FVB Strain Mus musculus=FVB Strain Mus musculus
SUBJECT_SAMPLE_FACTORS           	-	PBS Ctl 2	Vehicle (PBS) Control Treatment:Vehicle (PBS) Control Treatment	FVB Strain Mus musculus=FVB Strain Mus musculus
SUBJECT_SAMPLE_FACTORS           	-	PBS Ctl 3	Vehicle (PBS) Control Treatment:Vehicle (PBS) Control Treatment	FVB Strain Mus musculus=FVB Strain Mus musculus
SUBJECT_SAMPLE_FACTORS           	-	PBS Ctl 4	Vehicle (PBS) Control Treatment:Vehicle (PBS) Control Treatment	FVB Strain Mus musculus=FVB Strain Mus musculus
SUBJECT_SAMPLE_FACTORS           	-	PBS Ctl 5	Vehicle (PBS) Control Treatment:Vehicle (PBS) Control Treatment	FVB Strain Mus musculus=FVB Strain Mus musculus
SUBJECT_SAMPLE_FACTORS           	-	PBS Ctl 6	Vehicle (PBS) Control Treatment:Vehicle (PBS) Control Treatment	FVB Strain Mus musculus=FVB Strain Mus musculus
SUBJECT_SAMPLE_FACTORS           	-	PBS Ctl 7	Vehicle (PBS) Control Treatment:Vehicle (PBS) Control Treatment	FVB Strain Mus musculus=FVB Strain Mus musculus
SUBJECT_SAMPLE_FACTORS           	-	PBS Ctl 8	Vehicle (PBS) Control Treatment:Vehicle (PBS) Control Treatment	FVB Strain Mus musculus=FVB Strain Mus musculus
SUBJECT_SAMPLE_FACTORS           	-	PBS Ctl 9	Vehicle (PBS) Control Treatment:Vehicle (PBS) Control Treatment	FVB Strain Mus musculus=FVB Strain Mus musculus
SUBJECT_SAMPLE_FACTORS           	-	PBS Ctl 10	Vehicle (PBS) Control Treatment:Vehicle (PBS) Control Treatment	FVB Strain Mus musculus=FVB Strain Mus musculus
SUBJECT_SAMPLE_FACTORS           	-	30mg/kg Sor 1	Vehicle (PBS) Control Treatment:30 mg/kg Sorafenib Treatment	FVB Strain Mus musculus=FVB Strain Mus musculus
SUBJECT_SAMPLE_FACTORS           	-	30mg/kg Sor 2	Vehicle (PBS) Control Treatment:30 mg/kg Sorafenib Treatment	FVB Strain Mus musculus=FVB Strain Mus musculus
SUBJECT_SAMPLE_FACTORS           	-	30mg/kg Sor 3	Vehicle (PBS) Control Treatment:30 mg/kg Sorafenib Treatment	FVB Strain Mus musculus=FVB Strain Mus musculus
SUBJECT_SAMPLE_FACTORS           	-	30mg/kg Sor 4	Vehicle (PBS) Control Treatment:30 mg/kg Sorafenib Treatment	FVB Strain Mus musculus=FVB Strain Mus musculus
SUBJECT_SAMPLE_FACTORS           	-	30mg/kg Sor 5	Vehicle (PBS) Control Treatment:30 mg/kg Sorafenib Treatment	FVB Strain Mus musculus=FVB Strain Mus musculus
SUBJECT_SAMPLE_FACTORS           	-	30mg/kg Sor 6	Vehicle (PBS) Control Treatment:30 mg/kg Sorafenib Treatment	FVB Strain Mus musculus=FVB Strain Mus musculus
SUBJECT_SAMPLE_FACTORS           	-	30mg/kg Sor 7	Vehicle (PBS) Control Treatment:30 mg/kg Sorafenib Treatment	FVB Strain Mus musculus=FVB Strain Mus musculus
SUBJECT_SAMPLE_FACTORS           	-	30mg/kg Sor 8	Vehicle (PBS) Control Treatment:30 mg/kg Sorafenib Treatment	FVB Strain Mus musculus=FVB Strain Mus musculus
SUBJECT_SAMPLE_FACTORS           	-	30mg/kg Sor 9	Vehicle (PBS) Control Treatment:30 mg/kg Sorafenib Treatment	FVB Strain Mus musculus=FVB Strain Mus musculus
SUBJECT_SAMPLE_FACTORS           	-	30mg/kg Sor 10	Vehicle (PBS) Control Treatment:30 mg/kg Sorafenib Treatment	FVB Strain Mus musculus=FVB Strain Mus musculus
#COLLECTION
CO:COLLECTION_SUMMARY            	Cardiac tissue was harvested and flash frozen in a liquid nitrogen cooled
CO:COLLECTION_SUMMARY            	biopress
#TREATMENT
TR:TREATMENT_SUMMARY             	Fraction of cardiac tissue weighed (25äóñ50 mg wet weight), then the finely
TR:TREATMENT_SUMMARY             	cut up tissue quickly added to fresh pre-made buffer (50 % acetyl-nitrile, 50 %
TR:TREATMENT_SUMMARY             	water, 0.3% formic acid) at a standard concentration of 25 mg/475 microlieters
TR:TREATMENT_SUMMARY             	(mcl) buffer then fully homogenized on ice for 20 seconds and placed on dry
TR:TREATMENT_SUMMARY             	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 122äóñ5512),
CH:CHROMATOGRAPHY_SUMMARY        	DB5-MS, 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	PBS Ctl 1	PBS Ctl 2	PBS Ctl 3	PBS Ctl 4	PBS Ctl 5	PBS Ctl 6	PBS Ctl 7	PBS Ctl 8	PBS Ctl 9	PBS Ctl 10	30mg/kg Sor 1	30mg/kg Sor 2	30mg/kg Sor 3	30mg/kg Sor 4	30mg/kg Sor 5	30mg/kg Sor 6	30mg/kg Sor 7	30mg/kg Sor 8	30mg/kg Sor 9	30mg/kg Sor 10
Factors	Vehicle (PBS) Control Treatment:Vehicle (PBS) Control Treatment	Vehicle (PBS) Control Treatment:Vehicle (PBS) Control Treatment	Vehicle (PBS) Control Treatment:Vehicle (PBS) Control Treatment	Vehicle (PBS) Control Treatment:Vehicle (PBS) Control Treatment	Vehicle (PBS) Control Treatment:Vehicle (PBS) Control Treatment	Vehicle (PBS) Control Treatment:Vehicle (PBS) Control Treatment	Vehicle (PBS) Control Treatment:Vehicle (PBS) Control Treatment	Vehicle (PBS) Control Treatment:Vehicle (PBS) Control Treatment	Vehicle (PBS) Control Treatment:Vehicle (PBS) Control Treatment	Vehicle (PBS) Control Treatment:Vehicle (PBS) Control Treatment	Vehicle (PBS) Control Treatment:30 mg/kg Sorafenib Treatment	Vehicle (PBS) Control Treatment:30 mg/kg Sorafenib Treatment	Vehicle (PBS) Control Treatment:30 mg/kg Sorafenib Treatment	Vehicle (PBS) Control Treatment:30 mg/kg Sorafenib Treatment	Vehicle (PBS) Control Treatment:30 mg/kg Sorafenib Treatment	Vehicle (PBS) Control Treatment:30 mg/kg Sorafenib Treatment	Vehicle (PBS) Control Treatment:30 mg/kg Sorafenib Treatment	Vehicle (PBS) Control Treatment:30 mg/kg Sorafenib Treatment	Vehicle (PBS) Control Treatment:30 mg/kg Sorafenib Treatment	Vehicle (PBS) Control Treatment:30 mg/kg Sorafenib Treatment
1,5-Anhydroglucitol	18.26	18.57	18.67	18.89	18.33	18.14	19.49	18.62	18.39	18.02	18.5	15.44	18.55	18.04	16.77	18.55	19.18	19.29	16.83	19
2-Aminoadipic acid	21.69	22.01	22.3	21.43	21.42	21.64	21.9	22.03	20.8	20.48	22.11	19.02	22.26	21.07	21.31	21.84	22.29	22.29	19.16	22.34
2-Hydroxypyridine	18.08	18.72	18.67	18.24	17.73	18.13	18.23	19.1	18.03	18.67	17.98	15.75	18.53	17.34	17.46	18.04	18.16	18.19	17.53	18.81
5'-Deoxy-5'-(methylthio) adenosine	14.55	13.16	14.45	13.42	13.55	13.98	15.11		15.65		15.54		14.55	14.29	12.9	15.19	14.67	14.98		15.3
6-Hydroxynicotinic acid	17.93	15.71	17.3	17.63	17.77	17.98	18.68	17.72	18.95	18.13	16.72	15.57	17.06	14.41	17.98	16.63	17.68	18.7	17.55	16.86
Adenine	18.59	18.98	19.38	18.56	18.48	18.71	19.21	18.94	17.38	17.95	18.98	16.19	19.11	17.8	18.09	18.68	19.37	19.66	16.53	19.44
Adenosine-5-monophosphate	24.3	23.8	24.58	23.17	24.27	23.97	23.72	23.34	22.71	22.38	22.27	19.62	23.43	20.98	22.62	23.06	24.49	23.56	20.74	23.45
Adenosine/Inosine	20.85	19.99	21.33	17.62	20.07	19.08	17.86	18.8	20.21	16.97	19.9	17.29	19.44	16.99	19.61	17.34	20.21	19.58	17.85	17.68
Alanine	21.37	21.62	22.14	21.48	21.32	21.67	22	21.64	21.07	20.1	22.27	18.68	21.62	21.03	20.74	21.75	21.83	21.95	19.57	21.63
alpha-Monopalmitin	23.55	23.7	24.14	23.27	23.44	23.45	23.91	24.5	23.83	23.44	24.01	21.74	24.11	22.96	22.95	23.63	24.11	24.28	22.4	24.43
alpha-Monostearin	26.22	26.62	26.72	26.02	26.2	26.21	26.54	26.02	26.56	26.26	26.82	24.81	26.73	25.87	25.82	26.39	26.87	26.7	25.44	27.09
alpha-Tocopherol	16.15	15.63	16.26	15.69	15.9	16.32	16.47	14.58	12.74	12	16.47		15.75	16.2	15.72	16.21	16.49	16.9	11.89	14.64
Arachidic acid/ 1-Heneicosanol	18.01	17.71	18.19	18.01	16.63	17.38	18.06	17.58	16.38	15.45	17.47	13.48	17.58	17.45	17.19	17.44	18.4	18.56	13.87	18.16
Arachidonic acid (also Eicosapentaenoic acid)	19.84	18.28	19.18	19.18	19.19	19.16	19.03	18.66	20.1	19.06	18.42	16.86	19.44	15.35	18.75	17.77	19.12	19.83	18.74	18.7
Aspartic acid	20.88	22.1	22.54	20.53	21.35	21.69	22.37	22.22	22.27	20.62	21.95	18.69	22.53	21.23	22.36	22.61	23.41	22.36	21.66	22.66
Benzoic acid	19.61	20.52	20.12	19.73	19.46	19.59	19.66	19.89	19.02	18.33	19.72	17.44	19.97	19.6	18.93	19.8	19.7	19.85	16.98	20.06
beta-Hydroxybutyric acid	19.58	20.23	20.49	19.26	19.6	19.92	18.93	19.63	19.27	18.03	19.46	16.27	19.14	17.76	20.19	20.54	19.08	19.23	18.56	20.54
beta-Monopalmitin	17.95	16.51	17.64	17.3	17.48	17.73	17.88	18.03	18.06	17.64	17.21	14.42	17.53	16.76	16.64	17.13	18.11	18.46	15.55	18.12
beta-Monostearin	20.81	20.66	21.25	20.47	20.64	20.53	21.13	21.52	21.06	20.64	20.96	18.23	21.17	20.05	20.04	20.64	21.51	21.44	19.17	21.52
beta-Sitosterol	17.11	18	17.95	15.35		16.3	17.75	18.21	16.21	15.24	17.41		12.2	14.74	16.04	17.51	18.15	17.93		17.41
C10 hydrocarbon	17.51	17.83	17.88	17.62	17.47	17.64	17.76	17.56		17.72	17.79	16.86	18.53	17.58	17.41	17.68	18.73	18.71	16.35	18.43
C11 hydrocarbon	15.83	16.76	15.68	15.84	17.52	17.6	15.58	17.44	15.03	15.83	15.64	15.5	15.34	15.56	17.35	17.86	16.11	16.16	15.55	15.54
C12 hydrocarbon	16.25	16.38	16.8	16.33	16.21	16.31	16.28	16.6	15.94	15.22	16.58	14.15	16.32	16.12	16.38	16.15	16.61	16.42	13.6	16.97
C13 hydrocarbon	18.36	18.87	18.86	18.11	18.31	18.27	18.33	18.26	17.33	17.12	18.37	16.36	18.35	18.28	17.88	18.48	18.71	18.85	15.85	18.78
C15 hydrocarbon	18.32	18.08	18.82	17.87	18.09	18.04	17.96	18.13	17.19	16.79	18.21	16.23	18.11	18.24	17.53	18.22	18.37	18.57	15.73	18.33
C17 hydrocarbon	16.77	17.96	16.97	17.13	17.32	17.48	17.27	17.04	16.63	16.07	17.89	15.76	17.21	17.07	16.83	16.6	16.76	17	15.06	16.89
C21 Hydrocarbon	17.11	17.24	17.54	16.39	17.07	17.02	16.78	16.55	15.62	15.11	16.78	14.26	16.67	16.95	16.21	16.64	17.2	17.26	13.88	17.3
Campesterol	20.34	20.14	21.07	19.68	19.76	20.11	20.55	20.32	19.69	18.93	20.55	16.73	20.88	18.59	19.19	20.48	20.82	20.53	18.09	20.66
Cholesterol	25.3	25.37	26.08	25.13	25	25.29	25.69	25.62	25.02	24.54	25.53	22.89	25.8	23.78	24.78	25.31	25.92	26.08	23.87	25.97
Citric acid/isocitric acid	21.76	21.58	21.95	22.36	21.73	22.38	22.22	21.97	20.66	21.07	21.83	18.06	21.21	21.74	20.88	22.46	22.01	22.74	20.1	22.89
Creatinine	22.26	23.08	23.42	22.21	21.86	22.11	23.1	22.94	19.75	21.54	23.26	20.81	23.84	22.53	22.88	22.8	23.86	23.94	21.66	23.81
Dehydroalanine (possibly from cysteine)	17.91	17.66	18.08	17.48	17.78	17.78	17.78	17.27	17.64	15.25	17.65	13.79	16.6	14.63	16.42	16.9	17.91	17.8	11	16.37
Dehydroascorbic acid (possibly alpha-ketoglutarate)	20.23	20.27	20.93	19.9	19.95	20.28	20.39	20.48	19.11	19.46	20.48	17.96	20.64	19.27	20	20.17	20.74	21.04	18.4	20.79
deuterated Myristic Acid (RTL std)	22.92	23.23	23.63	22.64	22.59	22.75	23.26	23.36	22.4	21.99	23.21	20.81	23.54	22.2	22.33	22.96	23.51	23.58	20.97	23.58
Disaccharide	16.34	15.93	16.93	16.56	15.83	16.61	15.92	16.43	16.4		17.23		16.11	14.5	15.49	16.39	16.8	16.89	13.1	16.26
Docosahexaenoic acid	22.11	20.56	21.16	21.61	21.69	21.56	21.69	21.35	22.27	21.18	20.64	19.47	21.77	18.8	21.19	19.95	21.74	22.34	21.03	21.22
Ethanolamine	16.59	15.97	15.93	16.49	16.25	16.39	16.18	17	18.39	17.79	15.98	14.53	15.22	14.35	13.91	15.15	15.68	15.69	14.41	15.38
Fructose or similar ketohexose	16.27	14.24	15.96	15.62	14.78	15.06	16.64	16.07	14.49	13.23	17.42		13.91	14.43	14.5	14.74	17.06	17.39		15.91
Fumaric acid	20.9	21.28	20.97	20.17	20.31	21.06	20.7	19.4	17.96	16.63	20.67	15.66	19.31	17.87	18.93	20.77	20.86	20.31	14.68	17.96
Glucose and other aldohexoses	24.55	25.03	23.92	24.49	22.2	24.51	25.64	24.87	23.69	23.9	24.8	21.93	24.86	23.62	22.61	24.49	25.98	25.45	21.46	25.43
Glucose-6-phosphate or similar	18.79	18.75	17.24	19.51	17.41	18.31	20.26	19.68	19.74	18.48	19.85	16.54	19.01	16.83	19.24	16.72	19.57	19.48	17.39	19.36
Glutamic acid	23.39	24.83	24.38	23.51	23.42	24.38	24.86	24.94	23.6	22.93	24.55	21.51	23.98	23.42	23.58	24.75	25.11	25.17	22.52	24.83
Glutamine	19	23.75	23.03	18.78	19.74	20.99	20.59	22.16	17.55	16.12	23.99	21.9	23.64	21.8	18.54	22.91	22.62	23.23	22.23	23.79
Glycerol 1-phosphate	22.49	22.14	22.52	21.72	22.31	22.25	22.39	22.07	22.23	21.2	21.97	19.78	21.77	20.61	21.81	21.15	22.63	22.66	20.07	21.71
Glycine	19.26	21.53	20.8	18.95	19.49	19.88	20.45	20.33	20.81	18.21	19.98	17.69	19.69	19.15	18.65	20.5	20.81	20.34	17.66	20.36
Heptadecanoic acid/Octadecanol	18.67	17.95	18.49	18	18.12	17.88	18.77	18.3	18.03	17.45	18.14	15.42	18.07	17.52	17.54	17.83	18.87	19.03	15.69	18.4
Hexitols	15.22	14.99	17.1	15.11	15.36	14.06	16.66	15.6	15.95	14.38	18.22		16	14.48	14.53	14.85	18.23	16.5		15.69
Homoserine	16.62	16.49	16.95	16.17	16.22	16.27	16.8	16.78	15.65	15.46	16.48	14.24	16.37	16.39	15.8	16.23	16.88	16.96	14.4	16.72
Hypotaurine	20.18	20.82	20.24	19.93	20.06	20.3	20.55	19.8	18.27	18.58	18.8	15.89	18.19	17.55	18.29	18.98	19.28	19.39	16.54	18.75
Hypoxanthine	15.47	14.8	16	13.38	14.89	14.46	13.18	12.68	14.62		14.95	12.51	14.05		14.16	14.64	14.85	13.68	11.19	
Inosine/Adenosine	18.49	17.22	19.16	15.14	18.61	17.69	15.77	13.75	18.43		16.73	15.18	16.64	14.81	16.36		17.43	16.19	15.33	
Isoleucine/Leucine		16.76	17.19	14.72	14.66	16.03	15.63	16.55	14.55		16.28		16.72	15.53	14.82	16.77	16.66	17.02	12.28	17.2
Lactic acid	25.3	25.26	26.13	24.35	24.93	24.74	24.94	24.92	24.68	23.53	25.83	21.97	25.36	23.77	25.18	24.57	25.96	25.44	23.25	24.96
Linoleic acid	20.46	19.73	21.53	20.13	20.47	20.61	20.67	20.39	20.98	20.07	20	17.32	20.68	17.95	19.81	19.31	20.57	21.37	19.6	20.6
Lysine	21.5	21.91	22.09	20.9	20.92	21.59	21.62	22.53	20.32	19.45	22.3	20.17	21.52	21.02	19.93	22.09	22.13	22.09	19.1	22.37
Malic acid	22.78	23.56	23.23	22.56	22.67	22.54	22.66	22.94	21.9	21.48	23.59	19.82	23.18	22.15	22.9	23.1	23.63	23.11	20.85	23.3
Methionine	15.2	17.4	16.94	14.71	14.91	15.58	17.54	17.11	15.56	14.77	16.91	13.35	16.72	15.11	15.49	16.26	17.89	17.77	15.5	17.42
MSTFA artifact	18.74	19.7	19.43	19.05	18.76	19.16	18.64	19.46	18.7	18.95	18.42	15.87	18.07	17.97	17.36	18.3	18.49	18.1	15.39	18.54
Myoinositol	23.21	23.74	23.76	23.02	22.88	23.46	23.5	22.93	22.65	22.24	22.99	20.99	23.52	22.14	22.73	23.5	23.48	23.88	21.31	23.72
Myoinositol-2-phosphate	18.75	16.4	17.72	18.51	18.58	18.38	18.72	17.26	18.82	17.55	16.14	14.25	16.56	14.05	17.07	15.42	17.79	18.02	12.34	16.91
Myristic acid or Pentadecanol	19.42	19.08	19.86	18.74	18.88	18.76	19.47	19.06	18.37	17.87	18.92	16.62	19.07	18.65	18.85	18.88	19.7	19.95	16.53	19.01
Nicotinamide	17.52	17.65	18.02	16.93	17.19	17.53	17.11	17.26	16.57	16.25	18.32	15.91	18.77	15.77	16.96	16.88	18.24	17.75		17.13
O-Methylphosphate	17.16	15.78	16.66	18.01	16.83	17.32	18.39	18.78	17.76	17.78	16.52		16.29	17.81	17.16	16.93	17.11	18.1	16.61	18.57
O-Phosphocolamine	21.2	21.28	20.8	21.11	21.09	21.54	20.87	20.8	21.08	20.04	18.7	16.08	17.03	17.34	16.76	19.43	18.58	17.92	14.73	17.75
Oleic acid	19	18.48	20.24	18.64	18.8	19.15	18.74	19.23	18.09	19.2	18.2	16.6	19.48	15.65	18.65	17.63	17.95	19.7	18.59	19.34
Palmitic acid	23.67	23.78	24.27	23.21	23.89	23.64	23.72	23.97	23.84	23.28	23.98	21.6	23.96	23.47	23	23.61	23.93	24	22.27	24.09
Pantothenic acid	19.75	19.62	20.02	19.33	19.23	19.58	20.12	20.03	18.73	19.24	19.63	15.85	19.36	18.19	18.83	19.68	20.2	20.43	17.3	20.46
Pentadecanoic acid/Hexadecanol	17.74	18.3	17.66	17.77	16.42	17.8		17.99	16.71	16.91			17.56	16.37	16.15	17.93	19.11	18.63	15.21	18.42
Pentitols	16.12	14.84	17.17	16.7	16.94	17.61	18.2	17.48	17.81	16.58	17.43		17.59	15.8	15.62	16.06	16.93	18.5	15.51	17.99
Phenol	20.36	20.54	19.99	18.38	17.28	17.08	17.55	17.89	16.49	16.73	21.05	20.45	20.76	19.21	17.82	17.73	17.99	18.02		18.04
Phenylalanine	15.21	18.42	18.45	16.39	16.11	17.09	18.25	18.67	17.75	16.76	18.11	15.72	18.34	16.98	17.02	17.88	19.1	19.09	16.6	18.59
Phosphoric acid	26.66	26.93	27.01	26.14	26.66	26.6	26.45	26.36	25.91	25.45	26.92	24.55	26.7	25.85	26.17	26.57	26.9	26.69	24.66	26.43
Prunetin or similar isoflavone	12.98	13.23	14.1	12.52	13.16	12.99	13.7	14.3	13.97	13.12	13.4		13.77	12.18	11.58	13	13.81	13.83		14.66
Pyrophosphate	19.73	18.38	20.87	21.15	19.27	20.4	22.44	22.13	18.36	19.47	18.75	13.52	19.81	20.22	18.75	21.67	21.13	22.31	15.46	22.24
Pyruvic acid	15.98	16.69	16.18	16.07	16.24	16.33	15.54	15.8	15.92	14.42	15.83		15.86	15.82	15.56	14.78	16.13	15.76	13.62	16.31
Serine	19.41	21.67	21.27	18.74	19.71	20.41	21.05	21.33	17.11	18.17	21.66	14.48	21.33	19.94	19.73	21.49	21.82	22.32	17.97	22.2
Siloxanes	15.72	15.54	16.01	14.54	15.16	15.11	15.58	15.71	14.79	13.72	14.69	15.21	14.74	15.22	13.6		14.37	13.45		16.18
Spermidine	17.13	18.86	18.72	17	17.64	16.52	17.19	18.37	16.45	17.27	19.11		17.56	17.79	16.89	18.86	18.89	18.61		18.52
Squalene	19.95	19.51	19.71	19.62	19.27	19.63	19.87	19.64	18.8	17.98	19.72	15.19	19.39	17.94	19.07	19.41	20.23	20.55	17.56	20.22
Stearamide	17.97	13.3	16.68	17.24	18.34	16.49	16.75	17.2	18.93	19.11	15.2	13.17	15.97	16.37	15.46	15.4	17.7	16.78		15.93
Stearic acid	24.91	24.5	24.91	24.39	24.71	24.6	24.98	24.73	24.58	24.02	24.65	22.49	24.66	24.23	24.07	24.37	25.13	25.16	23	24.77
Succinic acid	22.71	22.38	23.32	22.14	22.51	22.58	22.44	22.1	22.49	20.9	22.51	18.96	21.9	21.11	22.45	22.2	22.64	22.58	20.74	22.48
Taurine	26.44	25.02	25.23	26.59	26.33	26.04	26.5	25.95	24.54	24.97	25.2	23.97	24.17	25.31	26.07	25.22	25.53	26.08	24.53	22.74
Threonine	19.62	20.98	21.1	18.79	18.97	19.56	20.75	20.92	18.59	17.5	20.46		20.61	19.74	19.05	20.46	21.64	21.3	17.47	21.39
Tyrosine	18.12	17.86	19.23	17.59	16.64	17.85	18.95	19.68	16.45	15.48	18.03	15.15	18.29	17.04	16.05	17.92	19.51	19.06	16.09	19.03
Urea	23.83	23.82	21.73	23.37	23.05	23.51	24.56	24.13	23.16	22.25	24.02	20.58	23.86	22.85	23.08	23.42	24.75	24.06	21.24	23.51
Valine	17.51	18.93	19.08	17.55	16.56	18.11	18.45	19	17.06	14.92	18.24		18.39	17.87	15.79	18.68	18.95	18.97	13.74	19.19
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name
1,5-Anhydroglucitol
2-Aminoadipic acid
2-Hydroxypyridine
5'-Deoxy-5'-(methylthio) adenosine
6-Hydroxynicotinic acid
Adenine
Adenosine-5-monophosphate
Adenosine/Inosine
Alanine
alpha-Monopalmitin
alpha-Monostearin
alpha-Tocopherol
Arachidic acid/ 1-Heneicosanol
Arachidonic acid (also Eicosapentaenoic acid)
Aspartic acid
Benzoic acid
beta-Hydroxybutyric acid
beta-Monopalmitin
beta-Monostearin
beta-Sitosterol
C10 hydrocarbon
C11 hydrocarbon
C12 hydrocarbon
C13 hydrocarbon
C15 hydrocarbon
C17 hydrocarbon
C21 Hydrocarbon
Campesterol
Cholesterol
Citric acid/isocitric acid
Creatinine
Dehydroalanine (possibly from cysteine)
Dehydroascorbic acid (possibly alpha-ketoglutarate)
deuterated Myristic Acid (RTL std)
Disaccharide
Docosahexaenoic acid
Ethanolamine
Fructose or similar ketohexose
Fumaric acid
Glucose and other aldohexoses
Glucose-6-phosphate or similar
Glutamic acid
Glutamine
Glycerol 1-phosphate
Glycine
Heptadecanoic acid/Octadecanol
Hexitols
Homoserine
Hypotaurine
Hypoxanthine
Inosine/Adenosine
Isoleucine/Leucine
Lactic acid
Linoleic acid
Lysine
Malic acid
Methionine
MSTFA artifact
Myoinositol
Myoinositol-2-phosphate
Myristic acid or Pentadecanol
Nicotinamide
O-Methylphosphate
O-Phosphocolamine
Oleic acid
Palmitic acid
Pantothenic acid
Pentadecanoic acid/Hexadecanol
Pentitols
Phenol
Phenylalanine
Phosphoric acid
Prunetin or similar isoflavone
Pyrophosphate
Pyruvic acid
Serine
Siloxanes
Spermidine
Squalene
Stearamide
Stearic acid
Succinic acid
Taurine
Threonine
Tyrosine
Urea
Valine
METABOLITES_END
#END