#METABOLOMICS WORKBENCH montewillis_20170403_101905 DATATRACK_ID:874 STUDY_ID:ST000577 ANALYSIS_ID:AN000887 PROJECT_ID:PR000424
VERSION             	1
CREATED_ON             	April 3, 2017, 10:25 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 Liver 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            	Liver was harvested and flash frozen in a liquid nitrogen cooled biopress
#TREATMENT
TR:TREATMENT_SUMMARY             	None
#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
2-Aminoadipic acid	17.68	16.2	15.59	16.03	16.89	16.18	15.13	14.58	16.7	15.78	16.22		17.05	16.74	17.28	16.94			17.36	16.36
2-Hydroxypyridine	18.88	18.8	19.57	18.76	19.31	18.61	19.19	19.1	19.41	19.37	18.89	19.33	19.12	19.34	18.86	18.92	19.68	18.85	19.19	19.29
3-Phosphoglyceric acid	22.96	22.68	22.52	22.62	22.83	22.38	22.42	22.34	22.5	22.68	22.73	23.14	22.57	22.99	23.02	22.78	22.52	22.47	22.69	22.61
Acetoacetate/2-Aminoisobutanoic acid	21.61	21.37	21.4	21.77	21.74	21.34	20.64	21.4	21.31	21.06	20.82	20.47	20.18	21.14	21.29	21.11	20.79	20.86	21.61	20.85
Adenosine/Inosine	25.53	25.09	24.7	25.06	24.95	24.93	25.07	24.6	24.77	24.88	24.39	24.56	24.62	24.65	25.02	24.43	24.52	25.19	24.65	24.31
Aldopentoses	22.86	22.47	23.04	21.99	22.25	21.78	23.35	22.93	22.51	22.95	23.22	24.15	22.07	22.37	22.21	22.27	22.91	23.09	22.53	22.35
alpha Ketoglutaric acid	21.48	20.63	21.39	20.86	20.97	20.6	21.69	20.69	20.75	21.15	21.21	21.82	20.7	21.18	20.74	21.3	21.37	21.77	21.03	21.51
alpha-Monopalmitin	19.57	16.52	17.68	19.48	18.64	20.37	19.5	20	19.38	19.3	21.28	17.29	18.15	17.87	18.02	18.96	18.87	19.62	19.48	19
alpha-Monostearin	20.05	19.02	19.32	19.33	19.71	20.09	20.03	19.09	18.53	19.18	17.65	18.13	16.66	18.96	18.7	18.48	19.53	20.23	18.99	17.39
alpha-Tocopherol	18.93	18.81	18.74	18.17	18.76	17.75	18.23	18.01	18.29	18.43	17.78	18.63	18.11	18.05	17.91	18.09	18.29	18.47	18.42	17.63
Aminomalonic acid	18.39	18.83	19.69	18.12	18.53	17.17	17.35	18.28	18.44	18.3	17.99	17.95	16.59	17.4	17.14	17.92	17.41	16.7	16.38	
Arachidic acid/ 1-Heneicosanol	16.42		16.97	13.81		16.72	15.7	16.23	16.52	16.04				16.29	16.84	17.39	16.01	16.56	14.49	16.47
Arachidonic acid (also Eicosapentaenoic acid)	23.69	24.01	24.39	23.36	23.62	23.21	23.54	23.26	23.75	23.99	22.08	24.69	24.45	23.43	23.51	23.48	23.77	23.72	23.3	23.81
Ascorbic acid/Isoascorbic acid	23.39	23.18	23.79	22.82	23.53	22.76	23.14	23.08	23.25	23.79	22.5	23.66	23.13	23.32	22.89	23.28	23.3	23.15	23.03	23.33
Asparagine	18.29	22.37	22.75	19.99	19.38	17.72	19.17	20.26	22.8	22.46		20.01	19.49	17.83	17.75	16.23	17.47	19.2	19.15	20.11
Aspartic acid	22.69	22.5	21.99	22.39	21.99	22.11	23.35	22.88	22.86	22.73	22.86	22.82	22.2	22.02	22.35	22.26	22.14	23.02	22.57	22.87
Benzoic acid	14.78	15.4	17.05	15.01	15.54	15.73	15.05	15.25	16.87	15.61	15.84	16.07		14.92	14.83	16.02	15.67			14.69
beta-Hydroxybutyric acid	14.95	15.93	17.33	15.45	14.97	14.62	14.64	15.36	15.84	15.25	15.44	16.11	16.09	15.99	15.2	14.91	16.15	15.33	16.57	15.74
beta-Sitosterol	25.24	25.12	25.31	24.55	24.79	24.33	25.06	24.73	24.8	25.05	24.99	25.22	24.7	24.8	24.44	24.56	24.87	24.8	25	24.84
C10 hydrocarbon	21.29	20.51	20.13	18.57	21.57	20.07	18.43	15.52	20.35	17.58		15.38		20.37	22.76	19.99	18.82	20.64	18.41	
C11 hydrocarbon	22.79	23.06	23.12	22.06	22.75	22.15	22.6	22.42	22.2	22.55	22.29	22.84	22.82	22.39	22.27	22.73	22.81	22.27	21.83	22.39
C12 hydrocarbon	18.03	17.74	18	17.49	18.05	17.11	17.29	17.58	17.48	17.31	17.56	18.06	18.39	17.62	18.26	17.55	17.72	17.29	17.7	17.74
C16 Hydrocarbon	12.81	14.01	14.22		13.11	13.14			14.51	13.68	12.78	14.35		13.02	13.78	12.92	13.31			12.29
C17 hydrocarbon	20.86	19.62	20.27	20.14	21.6	19.3	20.84	20.2	19.62	20.38	20.58	20.75	19.01	20.25	20.32	20.2		19.94	19.15	19.1
C25 hydrocarbon	20.82	20.47	20.39	20.18	20.4	20.18	20.2	19.73	19.82	19.92	20.09	20.2	20.47	20.36	20.43	19.95	20.16	20.36	20.11	19.64
Campesterol	20.44		18.17	16.16	18.01	19.89		18.17	19.92		19.42			17.55	19.36	19.43	17.15	15.84	18.63	
Creatinine	17.04	16.18	15.88	16.13	16.25	16.45	16.31	16.12	16.31	16	16.08	16.08	16.21	16.28			15.6	16.52	15.84	15.75
Decanoic acid	15.2	15.14	15.47	14.43	16.27	15.54	16.1	15.45		15.88	16.46		14.55		16.13	16.34	16.51	15.92	14.19	
Dehydroalanine (possibly from cysteine)	20.52	20.89	21.36	21.17	20.84	20.14	20.07	20.87	20.81	20.63	20	20.41	20.61	21.33	20.89	21	21.27	20.66	20.72	20.81
Dehydroascorbic acid (possibly alpha-ketoglutarate)	18.03	18.03	20.31	17.79	17.37	16.34	16.22	16.45	16.5	16.07	17.76	19.2	16.85	17.82	17.04	17.24	17.17	14.51	13.14	15.54
deuterated Myristic Acid (RTL std)	16.18	16.09	15.87	15.92	15.79	15.38	15.61	14.98	15.56	15.4	15.1	15.77	15.7	15.25	15.57	15.23	15	15.76	15.29	15.69
Dihydroxyacetone phosphate	17.88		18.9	19.81	17.88		17.98	19.33	17.92	18.17	19.25	16.71	17.67		17.27	18.89	19	18.77	18.08	17.95
Docosahexaenoic acid	21.16	20.19	20.08	20.24	21.16	20.08	20.77	18.77	20.37	21.33		18.99	19.14	20.77	20.44	20.36	20.85	21.07	20.96	20.12
Docosanoic acid	19.83		17.47	19.42	17.35	17.08	19.24	19.39	18.38	19.81	18.17	18.85		19.4	18.87		18.82	20.01	19.9	17.18
Erythritol/Theitol	20.1	20.18	20.29	20.48	20.49	20.01	20.26	20.5	20.71	20.66	19.2	19.3	18.91	20.13	19.95	20.11	19.8	19.66	18.79	19.69
Ethanolamine	27.18	27.1	27.03	27.08	27.12	26.99	26.96	27.07	26.82	26.86	27.22	27.22	27.01	27.03	27.15	27.42	27.08	26.92	26.94	26.96
Fructose or similar ketohexose	24.1	22.41	22.96	23.7	23.48	23.23	23.08	22.94	23.35	22.4	22.24	22.72	22.2	23.56	23.58	23.27	22.89	23.56	23.65	22.63
Fumaric acid	18.52	18.09	18.05	18.05	18.19	18.01	18.03	17.54	18.17	18.09	17.7	18.41	18.35	17.91	18.31	17.83	17.68	18.12		18.15
gamma-Hydroxybutyric acid	24.7	24.12	24.98	24.13	24.51	23.87	24.86	24.57	24	24.07	24.42	24.24	24.21	24.7	24.32	24.33	25.18	24.14	24.23	23.84
gamma-Tocopherol	18.22	18.14	18.09	18.25	17.61	17.31	17.42	17.04	16.96	17.43	17.72	17.85	18	17.51	18.13	17.02	17.43	17.89	17.18	16.94
Glutathione (reduced)	21.35	20.84	21.02	21.79	21.98	21.15	20.73	21.18	21.11	21.52	20.4	19.41	20.04	21.83	21.31	21.44	21.26	20.77	20.68	
Gly-Pro	20.39	20.24	19.62	19.88	19.79	19.46	19.72	19.27	19.38	19.46	19.44	19.44	19.57	19.65	20.2	19.28	19.24	19.79	19.43	19.06
Glycerol 1-phosphate	17.81	18.61	18.9	17.84	18.84	19.37	17.98	18.93	18.71	18.17	19.25	17.09	18.31	18.89	18.2	19.44	18.41	17.37	19.02	18.32
Glyoxylic acid	18.05	18.11	19.77	17.69		17.97	18.43	18.08	18.04	17.97			18.85	17.98		17.12	18.88	18.7	18.48	17.8
Heptadecanoic acid/Octadecanol	22.78	22.57	22.65	23.4	23.12	23.05	22.3	22.44	22.39	22.19	22.38	22.03	19.99	23.19	22.99	23.02	23.01	22.28	20.72	21.39
Hexanoic acid (and/or Glycolic acid)	15.37	14.8	17.83	15.39	15.51	15.1	14.52	15.82	14.15	15.48	15.46	15.41	15.52	15.06	15.38	16.02	15.29	15.23	15.71	14.4
Hydroxyprolines		16.11	15.87	16.51	15.92			15.79	15.35	15.86		14.95	14.69	16.07	14.2	15.87	16.42	14.8	14.3	14.77
Inosine/Adenosine	23.15	23.26	23.69	22.71	23.37	22.66	22.9	22.93	23.14	22.99	23.01	23.41	21.52	23.29	22.98	23.26	23.16	21.46	20	22.43
Isoleucine/Leucine	19.45	19.54	19.92	20.19	19.91	18.96	18.59	19.71	19.24	19.13	18.82	19.07	19.67	19.89	19.93	19.92	19.8	19.48	19.31	19.51
Lactic acid	22.79	22.4	23.39	22.02	22.27	21.65	22.37	22.3	22.75	22.64	23.18	23.05	22.97	23.14	21.72	22.48	23.11	22.57	22.96	22.85
Lauric acid	19.58	17.45	17.79	17.9	17.62	18.01	18.3	17.4	16.64	17.76	17.48	17.55	13.99	18.68	19.26	18.6	17.29	18.83	18.16	17.12
Malonic acid	20.22	19.18	20.55	20.16	20.07	19.33	19.66	20.26	20.04	19.36	19.64	19.72	19.78	20.21	20.31	19.91	20.88	20.39	19.4	19.97
Methionine	18.21	18.84	18.84	18.6	19.25	19.22	18.67	19.2	18.87	19.06	19.75		17.52	19.98	20.51	20.59	16.87	17.65	18.45	17.18
Methionine sulfoxide	13.97	13.49	14.69	12.99	14.03	13.96	14.84	14.93	15.39	15.3			15.78	14.12	14.15	14.21	15.07	15.18	14.4	15.28
Myoinositol	27.75	27.2	27.17	27.39	27.27	27.2	27.35	27.26	27.36	27.49	27.4	27.9	27.09	27.27	27.3	27.54	27.71	27.19	27.41	27.16
Myoinositol-2-phosphate	20.54	18.32	19.13	18.31	19.3	19.4	17.75	16.09	18.11	17.92	16.53	15.56	15.87	18.84	19.33	19.11	18.95	18.56	18.38	16.73
Myristic acid or Pentadecanol	24.94	23.37	24.3	23.9	23.85	23.97	23.83	23.29	24.37	24.31	21.15	23.95	22.48	24.38	24.16	24.17	23.12	24.17	23.83	23.59
N-Methylalanine/2-Aminobutanoic acid/N-Ethylglycine	20.06	19.2	19.54	19.34	19.58	19.38	19.4	19.04	18.53	19.08	19.23	19.64	18.79	20.21	20.1	19.81	19.35	19.89	18.91	18.79
Nonadecanoic acid	17.41	18.54	17.57	15.68	15.93	16.9	17.53	16.72	17.32	17.1	14.7	17.21	18.34	15.62	16.05	16.8	16.97	17.46	15.16	17.49
Nonanoic acid	20.27	19.13	19.35	19.94	19.42	20.02	20.47	18.86	19.25	18.78	20.18	18.82	18.56	18.6	19.24	20.41	19.76	18.98	18.26	17.35
O-Methylphosphate	19.29	18.41	18.95	18.63	18.99	18.34	18.73	18.32	18.53	18.71	17.45	18.62	18.72	18.75	18.81	18.6	19.07	18.65	18.89	18.3
O-Phosphocolamine	16.4	16.98	17.52	17.38	17.01	16.91	15.78	16.94	16.78	17.52	17.15	16.65	16.75	16.68	17.47	16.69	15.99	15.75		16.58
Pantothenic acid	16.89	16.86	15.45	16.23		11.52	16.77	18.39	16.4	16.35	18.14	15.11		15.76	15.96	16.21	16.84	16.72	16.76	15.6
Pentadecanoic acid/Hexadecanol	19.67	19.49	19.72	19.82	20.19	19.07	19.77	19.48	19.95	19.94	18.98	19.76	19.57	20.27	18.77	19.77	19.77	19.48	19.89	19.68
Pentitols	18.29	17.81	18.02	17.75	18.2	17.53	17.85	17.49	17.66	17.7	17.76	18.29	18.02	18.07	18.35	17.42	17.33	17.73	17.72	17.53
Phenol	26.25	25.81	26.53	25.92	26.37	25.6	25.66	26.1	25.9	26.17	26.05	25.98	26.31	26.35	25.92	26	26.12	25.71	26.08	25.43
Phenylalanine	18.03	17.55	18.81	17.81	18.06	17.62	17.69	17.71	17.8	18.33	17.82		17.93	17.73	18.37	18.33	17.98	17.83	17.57	17.95
Phosphoenolpyruvic acid	16.3	16.89	17.26	16.56		16.06	16.37	17.04	15.93	15.75	16.83	16.78	16.38	12.68	16.5	17.17	17.32	16.81	16.2	16.17
Proline	19.49	20.3	20.27	20	19.38	19.3		19.28	19.26	18.85	19.99	20.28	19.92	20.2	19.85	19.73	20.63	20.27	19.49	19.64
Pseudouridine	25.14	24.32	24.44	24.3	24.65	24.56	24.78	24.48	24.5	24.59	24.36	24.27	24.26	24.52	24.74	24.27	24.22	24.47	24.52	24.11
Pyruvic acid		14.41	18.15	15.74	16.79		16.1	17.75	16.86	16.8	17.14	17.37	18.01	17.37	17.46		18.35	14.47	17.65	17.77
Serine	14.53	13.68	14.73	15.55	14.32	14.48	13.21	14.62	14.03		13.83	13.97	14.08	14.36	13.59	14.7	14.28	13.8	15.54	13.65
Siloxanes	19.37		19.97	18	19.9	16.62	18.49		17.83	19.18		20.21		19.82	20.3	19.43	15.94	17.4	18.52	
Spermidine	22.41	22	22.21	22.75	22.59	22.02	21.61	21.52	22.33	22.53	20.85	21.21	21.31	22.8	22.04	22.74	21.72	21.55	21.52	21.8
Squalene	18.46	18.9	18	18.69	17.51	17.92	17.54	17.88	16.46	17.76		13.71		15.24	18.44	17.63	17.38	18.72	18.03	
Stearamide	19.41	18.83	18.2	19.22	19.03	18.67	19	18.35	18.6	18.66	17.9	18.22	17.91	18.82	18.82	18.1	18.19	19.14	18.43	18.19
Stearic acid	18.17			17.09	18.36	17.86	17.56	17.4	16.62	18.16	16.42			17.73	17.05	17.44	17.3	17.74	17.48	
Succinic acid	22.96	23.28	23.66	23.41	23.64	22.48	22.64	23.01	23.42	23.14	22.65	22.93	21.36	23.29	23.43	23.6	22.43	21.74	20.63	22.13
Sucrose and similar disaccharides	18.39	18.39	17.39	19.26	18.56	20.03	18.58	17.8	18.28	18.6	19.6	16.56	18.04	17.5	18.45	18.06	18.45	19.43	18.79	17.28
Taurine	19.83	19.79	20.01	19.97	19.78	18.99	19.25	19.73	19.29	19.58	19.34	19.14	19.15	20.35	20.18	19.93	20.29	19.91	19.52	19.18
Tetradecanedioic acid	20.07	19.35	19.74	20.38	19	19.81	19.71	20.87	19.79	19.46	19.15	18.35	18.5	19.64	19.28	19.4	19.96	19.98	19.09	18.87
Threonic acid/erythronic acid	20.45	20.52	20.47	20.52	20.11	19.98	20.39	20.04	20.94	20.43	19.77	20	20.17	20.17	20.15	20.32	20.79	20.92	20.5	20.51
Threonine	15.05	14.73	15.46	15.2	14.88	14.74	14.93	14.12	14.58	15.47	14.8	14.89	15.54	14.42	15.12	14.89	15.31	14.91	14.87	14.51
Tiglic acid	17.78	17.83	18.19	17.12	18.39	17.2	17.68	17.88	17.44	17.77	17.79	17.73	17.74	18.35	17.87	17.96	18.19	16.87	18.16	17.65
Trisaccharide	14.39	14.93	15.09	14.2	13.37	13.73	14.63	14.92	15.41	14.62	15.71	14.36	15.21	16.7	14.62	14.69	14.63	14.54	14.23	14.54
Tryptamine/Norepinephrine	17.54	16.95	17.33	18.2	19.69	17.09	17.65	17.98	17.28	18.1	16.47	15.56	15.88	19.29	17.01	18.65	17.23	17.65	18.53	16.55
Tyrosine	22.2	21.61	22.41	22.15	21.84	21.45	21.87	22.28	21.56	21.81	20.67	21.26	20.07	22.16	21.77	21.83	22.17	21.63	20.26	20.65
Uracil	24.03	23.77	24.26	23.58	23.61	22.93	23.43	23.3	23.73	23.74	23.27	24.07	23.79	23.67	23.07	23.1	23.6	23.32	23.64	22.93
Urea	20.84	20.61	20.92	20.45	20.94	20.23	20.35	20.47	20.19	20.47	20.87	20.85	20.45	20.79	20.85	20.79	20.53	20.39	20.59	20.47
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name
2-Aminoadipic acid
2-Hydroxypyridine
3-Phosphoglyceric acid
Acetoacetate/2-Aminoisobutanoic acid
Adenosine/Inosine
Aldopentoses
alpha Ketoglutaric acid
alpha-Monopalmitin
alpha-Monostearin
alpha-Tocopherol
Aminomalonic acid
Arachidic acid/ 1-Heneicosanol
Arachidonic acid (also Eicosapentaenoic acid)
Ascorbic acid/Isoascorbic acid
Asparagine
Aspartic acid
Benzoic acid
beta-Hydroxybutyric acid
beta-Sitosterol
C10 hydrocarbon
C11 hydrocarbon
C12 hydrocarbon
C16 Hydrocarbon
C17 hydrocarbon
C25 hydrocarbon
Campesterol
Creatinine
Decanoic acid
Dehydroalanine (possibly from cysteine)
Dehydroascorbic acid (possibly alpha-ketoglutarate)
deuterated Myristic Acid (RTL std)
Dihydroxyacetone phosphate
Docosahexaenoic acid
Docosanoic acid
Erythritol/Theitol
Ethanolamine
Fructose or similar ketohexose
Fumaric acid
gamma-Hydroxybutyric acid
gamma-Tocopherol
Glutathione (reduced)
Gly-Pro
Glycerol 1-phosphate
Glyoxylic acid
Heptadecanoic acid/Octadecanol
Hexanoic acid (and/or Glycolic acid)
Hydroxyprolines
Inosine/Adenosine
Isoleucine/Leucine
Lactic acid
Lauric acid
Malonic acid
Methionine
Methionine sulfoxide
Myoinositol
Myoinositol-2-phosphate
Myristic acid or Pentadecanol
N-Methylalanine/2-Aminobutanoic acid/N-Ethylglycine
Nonadecanoic acid
Nonanoic acid
O-Methylphosphate
O-Phosphocolamine
Pantothenic acid
Pentadecanoic acid/Hexadecanol
Pentitols
Phenol
Phenylalanine
Phosphoenolpyruvic acid
Proline
Pseudouridine
Pyruvic acid
Serine
Siloxanes
Spermidine
Squalene
Stearamide
Stearic acid
Succinic acid
Sucrose and similar disaccharides
Taurine
Tetradecanedioic acid
Threonic acid/erythronic acid
Threonine
Tiglic acid
Trisaccharide
Tryptamine/Norepinephrine
Tyrosine
Uracil
Urea
METABOLITES_END
#END