#METABOLOMICS WORKBENCH montewillis_20170324_122600 DATATRACK_ID:869 STUDY_ID:ST000574 ANALYSIS_ID:AN000884 PROJECT_ID:PR000424
VERSION             	1
CREATED_ON             	March 24, 2017, 2:38 pm
#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 Serum 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                   	10900
#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            	Blood was collected, serum separated, and frozen immediately at -80C. 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
2-Hydroxypyridine	19.33	17.93	19.22	17.99		18.31	18.49	19.23		19.32		19.07	18.1	18.32	17.8	17.38	18.29	18.67	18.58	19.25
3-Aminoisobutyric acid/beta-Alanine	21.35		19.03	18.75		21.3	20.17	21.47		19.1	19.35	21.36	22.18	21.13	19.56	18.41	22.4	22.43	19.4	19.82
3-Phosphoglyceric acid	18.84	16.87	18.4	18.2	18.32	18.34	19.1	18.39		18.64	17.74	18.41	18.67	18.86	18.27	16.4	18.69	18.19	18.06	17.47
5'-Deoxy-5'-(methylthio) adenosine	17.01	15.19	17.32	17.42	16.7	16.82	18.36	17.98		17.9	16.25	16.1		17.39	16.74	15.76	18.08	16.85	16.52	13.14
6-Hydroxynicotinic acid	19.5	17.87	18.9	19.57	20.31	20.14	19.89	19.75		19.97	18.32	18.53	18.9	19.32	20.09	19.65	19.84	20.22	19.46	17.55
Acetoacetate/2-Aminoisobutanoic acid	22.75		20.93	20.1	20.5	22.63	22.53	22.95		22.03	21.75	22.37	22.4	21.67	19.57	19.06	23.42	22.95	21.89	21.54
Adenine	18.89	16.36	20.19	19.95	18.61	18.08	18.68	18		19.39	18.11	17.81	17.46	16.87	17.19		17.3	16.94	16.44	
Alanine	16.2	16.54	16.7	19.65	15.94	16.07	19.42	19.13		15.98	15.89		18.05	17.26	19.74		17.62	19.17	15.55	
Aldopentoses	18.96	18.06	19.3	19.14	19.61	19.02	19.73	18.14		19	18.27	18.16	18.73	19	19.4	19.69	19.41	19.5	18.71	17.23
alpha Ketoglutaric acid		15.27	17.06	17.41	17.03	16.98		15.75		17.17		18.43		17.8	16.98	17.4	17.42	18.02	15.77	
alpha-Monopalmitin	18.48	18.79	19.42		18.88	18.31	19.28	21.03		21.76	17.89	18.98	17.21	16.59		18.91	19.49	21.49	19.8	
alpha-Monostearin	23.27	21.59	23.6	21.51	21.27	23	23.98	24.24		24.03	22.57	22.61	21.6	18.99	17.79	20.02	24.06	23.43	23.14	16.17
alpha-Tocopherol	22.66	21.72	20.86	22.84	23.47	22.94	22.95	21.09		22.81	22.62	20.88	20.34	23.32	21.99	22.09	21.11	22.38	24.47	20.08
Aminomalonic acid	24.32	21.52	23.39	23.56	23.31	24.36	23.84	23.88		23.78	23.5	23.38	22.91	23.54	23.26	21.96	23.33	22.34	22.07	22.42
Arachidonic acid (also Eicosapentaenoic acid)	24.06	21.91	23.51	23.26	23.72	24.04	23.97	23.54		23.68	23.5	23.99	23.84	23.15	22.83	21.25	23.97	23.28	23.22	20.81
Ascorbic acid/Isoascorbic acid	22.23	21.77	22.76	22.79	23.06	22.66	22.93	21.54		22.52	21.64	22.15	22.53	22.67	22.81	22.79	22.49	22.58	22.41	20.54
Aspartic acid	18.37	17.08	18.62	18.71	17.48	17.53	18.3	17.28		18.91	18.94	19.28	19.61	18.92	18.54	17.88	18.71	18.22	18.06	17.27
Benzoic acid	17.39		15.37		13.97	17.84	16.86	16.76		16.48	15.75	17.44	17.41	16.57	16.65		17.75	16.68	16.27	14.93
beta-Monopalmitin	21.57	21.38	21.53	21.94	22.26	21.71	22.21	20.94		21.65	21.04	21.13	20.76	21.86	21.24	22.12	21.28	21.77	22.97	19.79
beta-Monostearin	22.69	21.93	22.36	22.9	22.89	22.89	21.98	21.98	21.72	22.55	22.84	21.18	22.48	22.59	23.21	22.75	21.85	22.32	22.4	21
beta-Sitosterol	23.24	21.91	23.56	23.31	22.55	23.35	23.72	23.18		23.49	23.52	24.18	24.31	23.93	23.19	22.46	23.89	23.72	22.87	21.58
C13 hydrocarbon	22.52	22.1	22.21	23.25	23.56	23.32	22.36	22.99		22.59	22.22	23.97	22.26	23.16	23.21	23.19	23.16	23.28	22.68	24.66
C14 Hydrocarbon	19.89	19.02	19.42	18.93	20.07	19.74	19.23	19.22		19.79	20.57	20.46	19.62	19.76	19.69	19.97	19.24	19.39	18.5	
C15 hydrocarbon	22.41	20.01	21.26	21.18	21.04	21.98	21.67			22.62	21.06	22.22	21.26	21.21	21.08	20.86	21.47	21.37	21.59	21.42
C16 Hydrocarbon	20.84	20.24			21.18	21.65	20.98	19.98		20.79	18.93	20.7	19.6	19	17.27	20.09	20.61	20.66	18.6	
C18 Hydrocarbon	21.02	23.24	21.87	21.69	22.62	20.9	21.44	20.66		21.82	20.86		20.83	22.05	21.14	21.71		20.88	20.93	20.18
C19 hydrocarbon	17.98	15.56	17.01	17.27	16.3	16.94	17.87	17.8		17.84	16.35	15.88	17.71	18	16.95	17.62	17.91	17.33	17.06	
C20 Hydrocarbon	21.31	18.85	20.1	19.84	20.21	21.36	21.66	20.81		21.11	21.69	21.1	21.1	20.67	20.3	21.13	20.87	19.96	20.63	17.89
Campesterol	26.08	25.37	25.28	25.98	26.29	26.1	26.02	25.47		25.96	26.21	25.47	24.97	25.88	25.56	25.76	25.71	25.95	26.46	24.43
Carnitine	19.48	18.69	19.13	18.68	19.01	19.04	19.44	18.84		19.04	18.15	19.61	18.75	18.95	18.78	17.95	19.32	18.71	18.57	16.31
Carnosine	21.73	20.44	21.48	21.61	21.41	21.44	21.33	21.56		21.55	20.78	21.41	21.16	21.36	21.71	19.92	21.93	21.46	21.01	18.22
Creatinine	23.02	18.71	21.71	22.12	21.62	22.78	22.11	23.29		21.91	21.33	22.66	22.48	22.86	22.35	19.86	23.62	23.76	22.73	21.47
deuterated Myristic Acid (RTL std)	17.8	16.66	17.39	18.1	17.16	17.84	16.94	17.89	16.87	16.77	16.07	18.42	16.25	16.64	16.85	15.69	16.86	17.22	16.32	16.67
Dihydroxyacetone phosphate	21.62	20.78	22.15	21.99	22.13	21.94	21.73	20.57		21.82	20.96	21.14	21.91	21.9	21.99	21.81	21.72	21.77	21	19.48
Disaccharide	24.48	22.63	24.94	22.82	23.23	24.67	24.93	25.31		25.06	24.34	24.72	22.88	20.52	19.81	21.39	25.25	24.43	24.12	20.73
Erythritol/Theitol	20.61	18.44	20.71	20.57	20.38	20.8	20.42	20.27		20.65	19.84	20.51	20.96	20.91	20.51	19.15	20.21	20.38	20.41	17.96
Ethanolamine	17.42	17.69	17.73	18.33	18.19	17.39	18.33	17.66		17.95	19.05	18.04	17.64	17.7	19.59	17.03	17.27	17.33	18.63	15.5
Fructose or similar ketohexose	22.48	18.88	20.34	20.59	22.06	21.03	21.29	20.48		21.45	21.5	20.28	20.19	21.84	20.55	17.41	21.4	20.16	20.31	16.12
Fumaric acid		17.55	19.86	19.02	18.77		18.27	19.88		19.33	19.28	20.22	18.42		18.97	19.58	17.81	19.35	18.02	18.23
gamma-Hydroxybutyric acid	25.3	24.69	24.14	25.65	26.04	25.84	24.44	23.49		24.52	24.44	23.78	22.98	25.05	26.05	24.36	24.11	23.4	25.19	22.99
Glucose and other aldohexoses	19.16	16.35	16.86	17.97	19.2	18.92	17.64	17.46		17.76	17.4	18.23	17.63	17.59	18.63	18.64	17.67	18.58	18.22	
Glutamine	16.25		16.4	15.58	14.79	15.89		16.77		16.24	15.93	16.07	17.89	16.84	15.83	14.76	16.96	16.41	16.09	16.72
Glycerol	16.18	15.29	16.84	17.22	17.4	16.35	16.31	15.94		16.75	17.15			17.67	17.15	15.62	16.31	15.37	16.7	16.25
Glycine	24.89	24	25.78	26.27	24.11	24.82	25.38	25.23		25.93	23.32	25.56	24.87	24.86	25.7	26.29	24.45	23.95	24.66	26.09
Heptadecanoic acid/Octadecanol	18.35	18.23	17.93	17.66	17.9	17.98		18.28		18.64	17.74	19.68	19.15	17.14	17.94	16.74	17.6	17.64	18.15	16.13
Hexanoic acid (and/or Glycolic acid)	23.91	22.71	23.23	24.43	24.57	24.06	24.09	23.88		24.25	23.4	23	23.32	23.81	24.53	23.93	23.9	24.37	24.17	22.86
Hexitols	21.98	18.72	20.47	21.39	21.02	22.3	20.94	21.85		21.31	20.77	21.83	21.58	22.05	21.37	19.69	22.35	22.25	21.27	19.37
Hydroxyprolines	23.04	20.76	22.89	22.28	22.24	22.46	20.78	21.59		21.3	22.08	21.02	22.14	22.85	22.09	20.3	22.41	21.87	21.95	19.66
Hypoxanthine	22.64	20.84	22.97	22.98	22.48	22.68	22.72	22.45		22.76	21.86	22.7	22.51	23	22.57	21.06	21.95	22.8	22.39	18.45
Inosine/Adenosine	21.63	20.67	20.79	20.83	20.96	20.59	22.18	21.14		22.06	19.99	19.94	20.59	20.43	20.63	20.44	21.81	21.68	20.88	17.11
Isoleucine/Leucine	23.6	20.27	21.73	20.9	21.28	24.11	23.31	23.68		23.21	20.3	22.7	23.19	23.52	22.08	21.27	24.29	23.71	21.62	21.13
Lauric acid		14.06	15.75	15.04	15.28	15.34	16.35	16.16		15.48	15.07		15.15	15.76	14.72	14.11	16.84	15.79	14.92	
Linoleic acid	17.24	16.25	15.97	17.09	16.32	16.97	17.6	17.21		17.35	15.51	15.5	15.54	16.17	16.71	15.95	17.76	17.19	17.29	16.78
Lysine	20.76	17.14	19.65	20.14	19.91	20.48	20.05	20.39		20.05	19.78	20.56	20.86	20.42	19.99	18.35	20.93	20.87	20.09	17.44
Malic acid	21.15	19.18	21.13	20.52	21.18	20.63	22.34	21.66		22.17	20.5	19.57	19.12	19.51	18.2	18.89	21.52	21.05	19.1	
Malonic acid	21.62	19.48	20.78	21.61	19.92	21.96	20.94	21.73		21.26	19	21.36	21.52	22.15	21.85	20.43	22.49	22.28	20.79	20.73
Methionine sulfoxide	18.17		17.09		18.38	18.29	18.71	17.69		18.18		16.55	17.27	17.35		17.11	18.05	18.24	17.52	
Myoinositol	22.51	21.99	19.9	22.16	22.27	22.56	22.2	22.09	22.28	22.43	21.89	21.84	22.44	22.46	22.28	22.48	22.06	21.81	22.13	20.68
Myoinositol-2-phosphate	24.06		21.43	21.33	21.55	24.04	22.32	22.82		22.41	21.89	21.62		19.73		21.25	22.55	22.14	22.55	20.81
Myristic acid or Pentadecanol	17.72	17.13		18	19.33	19.36	18.8	19.03		18.87	16.45		17.17	17.4	19.23	19.9	18.78	18.95	18.92	16.99
N-Methylalanine/2-Aminobutanoic acid/N-Ethylglycine	19.26	18.91	20.08	18.98	18.56	19.54	18.92	18.13		19.16	19.12	19.62	17.86	18.86	19.12	17.48	18.95	16.8	18.03	16.26
Nonanoic acid	26.19	25.38	25.49	25.91	26.12	26.21	25.35	25.8		25.97	25.94	25.88	25.64	26.18	25.7	25.21	25.2	26.1	26.14	24.96
O-Methylphosphate	18.24	19.01	16.77	20.09	21.15	18.99	18.3			17.71	18.43	18.76	17.5	19.04	20.87	18.64	17.91		18.97	17.86
O-Phosphocolamine	19.91	15.85	18.65	18.38	17.89	19.86	19.07	19.97		18.94	18.48	19.21	19.81	19.79	18.77	16.24	20.73	20.48	18.93	
Palmitic acid	23.06	20.74	21.51	22.54	22.58	21.78	22.13	19.6		22.34	21.49	21.68	22.12	22.14	20.85	19.7	20.17	19.23	22.22	20.23
Pantothenic acid	17.63	17.11	17.29	17.53	17.72	17.66	17.03	17.16		17.2	17.15	18.19	17.48	17.51	17.62	17.67	17.16	17.33	16.91	16.46
Pentitols	22.77	20.12	21.82	22.11	22.2	22.16	22.29	21.62		22.08	22.13	21.34	21.99	22.83	21.79	20.09	22.65	21.94	21.86	18.54
Phenylalanine	18.21	15.86	17.5	18.08	19.17	18.73	18.14	18.39		17.79	16.6	18	18.22	19.54	18.33	15.88	18.49			15.45
Phosphoenolpyruvic acid	23.37	19.89	22.74	22.36	22.1	22.77	22.81	23.5		22.26	21.83	22.83	22.88	23.3	22.4	19.99	24.12	23.71	22.89	21.97
Proline	17.71	16.87	17.72	18.31	18.21	17.04	17.45	17.32		18.35	17.75	18.16	16.24	17.8	18.2	16.93	17.22	17.5	17.98	15.65
Pseudouridine	24.85	23.12	24.16	25.05	25.67	25.22	25.2	24.8		25.14	23.69	24.5	24.57	24.42	25.17	23.92	24.72	25.33	25.02	22.74
Pyruvic acid	26.08	27.38	26.39	27.03	26.92	26.47	26.13	25.57		26.48	26.77	27.21	26.72	26.99	26.86	27.44	25.57	25.93	25.97	26.41
Siloxanes	20.98	20.4	20.5	20.26	20.97	20.93	20.99	20.53		20.96	19.73	20.64	20.54			17.14	20.27	19.99	20.44	
Spermidine	23.44	21.04	23.44	23.31	23.43	23.46	23.81	23.51		23.92	23.13	22.68	22.92	22.04	22.28	20.08	23.09	23.22	23.92	19.23
Squalene	19.11	17.18	19.43	18.95	19.13	19.79	24.78	24.17		19.54	17.95	19.35	17.91	18.84	18.54	17.84	18.65	17.75	18.36	22.38
Stearic acid	24.99	21.15	24.5	21.13	22.59	25.02	25.03	25.24		25.4	22.94	24.98	22.91	21.51	19.58	21.61	25.35	25.52	25.18	16.79
Sucrose and similar disaccharides	27.19	26.93	26.84	27.12	27.24	26.58	27.05	26.76		27.21	26.89	26.91	26.84	27.14	26.92	26.78	26.94	26.82	26.93	26.8
Taurine	22.13	18.89	20.99	20.55	21.41	22.18	22.8	22.71		22.44	20.07	21.67	20.99	21.42		19.11	22.61	21.81	20.68	
Tetradecanedioic acid	18.35	17.29	16.92	18.09	17.68	17.44	18.18	17.12		17.29	17.13	17.17	16.17	17.27	17.74	16.82	17.82	17.57	17.93	13.91
Threonic acid/erythronic acid	24.86	24.24	23.78	25.05	25.16	25.57	25.37	24.92		25.17	24.66	25.92	25.49	25.54	25.52	24.5	25.56	24.84	24.66	22.55
Tiglic acid	23.04	20.37	20.71	19.02	21.05	22.3	22.81	22.15		22.81	21.2	22.01	22.16	21.66	21.76	20.16	23.09	21.83	21.45	20.57
Trisaccharide	19.13	21.04	22.44	20.48	22.87	21.74	20.23	20.55		22.15	20.96	23.36	22.23			17.56	19.25	20.81	22.03	
Tryptamine/Norepinephrine	14.5	13.43	15.2	13.22	14.52		14.29	14.67		14.18	14.74	15.52	14.21	14.4	13.81	12.33	13.98	12.05		13.6
Uracil	20.62	19.73	20.24	20.28	20.42	20.82	20.3	20.19		20.66	20.03	20.82	20.65	20.59	20.47	20.22	20.39	20.68	20.08	21.51
Uric acid	18.11	15.45	19.6	17.98	18.18	17.56	21.42	19.97		19.24	18.23	19.36	18.38	18.76	17.57	17.44	20.89	19.9	19.35	
Uridine	24.96	24.3	24.58	25.27	25.19	25.26	25.3	24.8		25.2	24.37	25.14	24.95	25.56	24.18	24.26	25.15	24.87	24.89	22.83
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name
2-Hydroxypyridine
3-Aminoisobutyric acid/beta-Alanine
3-Phosphoglyceric acid
5'-Deoxy-5'-(methylthio) adenosine
6-Hydroxynicotinic acid
Acetoacetate/2-Aminoisobutanoic acid
Adenine
Alanine
Aldopentoses
alpha Ketoglutaric acid
alpha-Monopalmitin
alpha-Monostearin
alpha-Tocopherol
Aminomalonic acid
Arachidonic acid (also Eicosapentaenoic acid)
Ascorbic acid/Isoascorbic acid
Aspartic acid
Benzoic acid
beta-Monopalmitin
beta-Monostearin
beta-Sitosterol
C13 hydrocarbon
C14 Hydrocarbon
C15 hydrocarbon
C16 Hydrocarbon
C18 Hydrocarbon
C19 hydrocarbon
C20 Hydrocarbon
Campesterol
Carnitine
Carnosine
Creatinine
deuterated Myristic Acid (RTL std)
Dihydroxyacetone phosphate
Disaccharide
Erythritol/Theitol
Ethanolamine
Fructose or similar ketohexose
Fumaric acid
gamma-Hydroxybutyric acid
Glucose and other aldohexoses
Glutamine
Glycerol
Glycine
Heptadecanoic acid/Octadecanol
Hexanoic acid (and/or Glycolic acid)
Hexitols
Hydroxyprolines
Hypoxanthine
Inosine/Adenosine
Isoleucine/Leucine
Lauric acid
Linoleic acid
Lysine
Malic acid
Malonic acid
Methionine sulfoxide
Myoinositol
Myoinositol-2-phosphate
Myristic acid or Pentadecanol
N-Methylalanine/2-Aminobutanoic acid/N-Ethylglycine
Nonanoic acid
O-Methylphosphate
O-Phosphocolamine
Palmitic acid
Pantothenic acid
Pentitols
Phenylalanine
Phosphoenolpyruvic acid
Proline
Pseudouridine
Pyruvic acid
Siloxanes
Spermidine
Squalene
Stearic acid
Sucrose and similar disaccharides
Taurine
Tetradecanedioic acid
Threonic acid/erythronic acid
Tiglic acid
Trisaccharide
Tryptamine/Norepinephrine
Uracil
Uric acid
Uridine
METABOLITES_END
#END