#METABOLOMICS WORKBENCH amroilaiwy_20160218_9402821_mwtab.txt DATATRACK_ID:515 amroilaiwy_20160210_085509 STUDY_ID:ST000347 ANALYSIS_ID:AN000563 PROJECT_ID:PR000279
VERSION             	1
CREATED_ON             	February 22, 2016, 7:29 am
#PROJECT
PR:PROJECT_TITLE                 	Non targeted meatbolomic profiling of transgenic- humanized amylin producing
PR:PROJECT_TITLE                 	rats
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                     	Ilaiwy
PR:FIRST_NAME                    	Amro
PR:ADDRESS                       	111 Mason Farm road, Chapel Hill, North Carolina, 27599-7126, USA
PR:EMAIL                         	amroilaiwy@gmail.com
PR:PHONE                         	210-596-0171
PR:FUNDING_SOURCE                	NIH, Fondation Leducq
#STUDY
ST:STUDY_TITLE                   	Metabolomic analysis on samples from rats expressing human amylin (cardiac
ST:STUDY_TITLE                   	tissue).
ST:STUDY_SUMMARY                 	Human amylin proteotoxicity impairs protein biosynthesis, and alters major
ST:STUDY_SUMMARY                 	cellular signaling pathways in the heart, brain and liver of humanized diabetic
ST:STUDY_SUMMARY                 	rat model in vivo. The 37 amino acid hormone Amylin is co­secreted with insulin
ST:STUDY_SUMMARY                 	from ß cells in the pancreas. In pre­diabetic and obese humans, chronic amylin
ST:STUDY_SUMMARY                 	hypersecretion parallels the course of disease and is involved in the
ST:STUDY_SUMMARY                 	pathophysiology of beta cell destruction in the pancreas. Recent studies in rats
ST:STUDY_SUMMARY                 	with transgenic expression of beta cell amylin (HIP), we have discovered that
ST:STUDY_SUMMARY                 	human amylin is prone to misfolding and has proteotoxic effects in vivo,
ST:STUDY_SUMMARY                 	resulting in the induction of cell death paralleling the pathophysiology of
ST:STUDY_SUMMARY                 	neurodegenerative disease. These misfolded proteotoxic amylin proteins are found
ST:STUDY_SUMMARY                 	to migrate to both the brain and heart to induce both neurologic deficits and
ST:STUDY_SUMMARY                 	cardiac dysfunction. In the present study, we use non­targeted GC­MS
ST:STUDY_SUMMARY                 	metabolomics analysis to investigate the metabolic consequences of amyloidogenic
ST:STUDY_SUMMARY                 	and cytotoxic amylin oligomers and diabetes in HIP heart, brain, liver, and
ST:STUDY_SUMMARY                 	plasma compared to wild type controls at 1 year of age. We identified that HIP
ST:STUDY_SUMMARY                 	hearts had 45 significantly altered metabolites by t­test (p<0.05) compared to
ST:STUDY_SUMMARY                 	wildtype control hearts (0.1­34.3 fold different,N=8/group). Similarly, we
ST:STUDY_SUMMARY                 	identified 30 metabolites significantly different in the HIP brain by t­test
ST:STUDY_SUMMARY                 	(p<0.05) compared to wildtype control brains (0.2­25.2 fold different
ST:STUDY_SUMMARY                 	(N=~10/group). HIP livers had 58 metabolites significantly altered by t­test
ST:STUDY_SUMMARY                 	(p<0.05) compared to wildtype livers (0.01­99.4 fold different,N=~10/group.
ST:STUDY_SUMMARY                 	Pathway enrichment analysis identified a systemic alteration in protein
ST:STUDY_SUMMARY                 	biosynthesis in the heart and brain of HIP rats compared to wild type controls.
ST:STUDY_SUMMARY                 	Alterations in phenylalanine metabolism and aminoacyl­tRNA biosynthesis were
ST:STUDY_SUMMARY                 	specifically affected in heart and plasma. Tyrosine metabolism is affected
ST:STUDY_SUMMARY                 	across organs, including decreased tyrosine (heart), phenylalanine (heart,
ST:STUDY_SUMMARY                 	liver, brain), and increased fumarate (heart, liver, brain). Increased urea and
ST:STUDY_SUMMARY                 	urea cycle were identified in heart and liver. As protein degradation is a major
ST:STUDY_SUMMARY                 	up­regulator of the urea cycle in human rat diabetic models, these findings
ST:STUDY_SUMMARY                 	suggest a broader connection between amylin, diabetes, protein catabolism, and
ST:STUDY_SUMMARY                 	effects on the urea cycle, which may contribute to the increased morbidity and
ST:STUDY_SUMMARY                 	mortality in diabetics at a multi­system level beyond the effects on glucose
ST:STUDY_SUMMARY                 	metabolism.
ST:INSTITUTE                     	University of North Carolina
ST:DEPARTMENT                    	McAllister heart Institute, Department of Internal medicine
ST:LABORATORY                    	Multiple Centers
ST:LAST_NAME                     	Ilaiwy
ST:FIRST_NAME                    	Amro
ST:ADDRESS                       	111 Mason Farm road, Chapel Hill, North Carolina, 27599-7126, USA
ST:EMAIL                         	amroilaiwy@gmail.com, monte_willis@med.unc.edu
ST:PHONE                         	210-596-0171
ST:STUDY_COMMENTS                	Cardiac tissue
#SUBJECT
SU:SUBJECT_TYPE                  	Animal
SU:SUBJECT_SPECIES               	Rattus norvegicus
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	3RT33	Genotype:WT	
SUBJECT_SAMPLE_FACTORS           	-	3RT32	Genotype:WT	
SUBJECT_SAMPLE_FACTORS           	-	SD2	Genotype:WT	
SUBJECT_SAMPLE_FACTORS           	-	SD1	Genotype:WT	
SUBJECT_SAMPLE_FACTORS           	-	2RT32	Genotype:WT	
SUBJECT_SAMPLE_FACTORS           	-	2RT33	Genotype:WT	
SUBJECT_SAMPLE_FACTORS           	-	3RT30	Genotype:WT	
SUBJECT_SAMPLE_FACTORS           	-	SD4	Genotype:WT	
SUBJECT_SAMPLE_FACTORS           	-	15	Genotype:HIP	
SUBJECT_SAMPLE_FACTORS           	-	10	Genotype:HIP	
SUBJECT_SAMPLE_FACTORS           	-	33	Genotype:HIP	
SUBJECT_SAMPLE_FACTORS           	-	32	Genotype:HIP	
SUBJECT_SAMPLE_FACTORS           	-	44	Genotype:HIP	
SUBJECT_SAMPLE_FACTORS           	-	23	Genotype:HIP	
SUBJECT_SAMPLE_FACTORS           	-	22	Genotype:HIP	
SUBJECT_SAMPLE_FACTORS           	-	18	Genotype:HIP	
#COLLECTION
CO:COLLECTION_SUMMARY            	Cardiac tissue was harvested amd then flash frozen in a liquid nitrogen cooled
CO:COLLECTION_SUMMARY            	biopress
#TREATMENT
TR:TREATMENT_SUMMARY             	Fraction of cardiac tissue weighed (25–50 mg wet weight), then the finely cut
TR:TREATMENT_SUMMARY             	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 mcl buffer
TR:TREATMENT_SUMMARY             	then fully homogenized on ice for 10–25 s and placed on dry ice/stored at -
TR:TREATMENT_SUMMARY             	80C
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	The samples were crash deprotonized by methanol precipitation and spiked with
SP:SAMPLEPREP_SUMMARY            	D27-deuterated myristic acid (D27-C14:0) as an internal standard for
SP:SAMPLEPREP_SUMMARY            	retention-time locking and dried. The trimethylsilyl-D27-C14:0 standard
SP:SAMPLEPREP_SUMMARY            	retention time (RT) was set at 16.727 min. Reactive carbonyls were stabilized at
SP:SAMPLEPREP_SUMMARY            	50C with methoxyamine hydrochloride in dry pyridine. Metabolites were made
SP:SAMPLEPREP_SUMMARY            	volatile with TMS groups using N-methyl-N-(trimethylsilyl) trifluoroacetamide or
SP:SAMPLEPREP_SUMMARY            	MSTFA with catalytic trimethylchlorosilane at 50C.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	GC/MS methods follow previous studies using a 6890 N GC connected to a 5975
CH:CHROMATOGRAPHY_SUMMARY        	Inert single quadrupole MS (Agilent Technologies, Santa Clara, CA) (Bonikos et
CH:CHROMATOGRAPHY_SUMMARY        	al. 1975; Fiehn 2008; Kind et al. 2009). The two wall-coated, open-tubular GC
CH:CHROMATOGRAPHY_SUMMARY        	columns connected in series are both from J&W/Agilent (part 122–5512), DB5-MS,
CH:CHROMATOGRAPHY_SUMMARY        	15 meters in length, 0.25 mm in diameter, with an 0.25-l m luminal film.
CH:CHROMATOGRAPHY_SUMMARY        	Positive ions generated with conventional electron-ionization at 70 eV are
CH:CHROMATOGRAPHY_SUMMARY        	scanned broadly from 600 to 50 m/z in the detector throughout the 45 min cycle
CH:CHROMATOGRAPHY_SUMMARY        	time.
CH:CHROMATOGRAPHY_TYPE           	GC
CH:INSTRUMENT_NAME               	Agilent 6890N
CH:COLUMN_NAME                   	Agilent DB5-MS (15m × 0.25mm, 0.25um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Agilent 5975
MS:INSTRUMENT_TYPE               	Single quadrupole
MS:MS_TYPE                       	EI
MS:ION_MODE                      	POSITIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	Peak values (Log transformed)
MS_METABOLITE_DATA_START
Samples	3RT33	3RT32	SD2	SD1	2RT32	2RT33	3RT30	SD4	15	10	33	32	44	23	22	18
Factors	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:HIP	Genotype:HIP	Genotype:HIP	Genotype:HIP	Genotype:HIP	Genotype:HIP	Genotype:HIP	Genotype:HIP
Glyoxylic acid	12.22			12											12.33	
C10 hydrocarbon	14.69	14.84	13.71	13.26	14.37	13.59	13.93	13.86	13.51	14.59	13.22	14.25	14.66	13.91	14.45	13.47
Decamethyltetrasiloxane	11.69		11.12		12.03		13.23	13.21		13.12	12.87	12.07	13.21	12.97		13.08
2-Hydroxypyridine	15.14	15.04	15.35	15.3	15.64	15.06	16.16	15.71	15.38	15.12	15.59	15.84	15.53	15.81	15.49	15.83
Pyruvic acid	13.22		13.35	12.84	13.46		14.24	13.93	13.4		13.91	14.36	15.09	14.97	13.94	14.25
Phenol	20.21	20.95	22.28	19.81	20.21	20.68	19.38	19.47	18.95	18.91	17.75	16.8	17.93	16.72	17.18	16.13
Lactic acid	24.34	24.12	25.25	24.29	24.41	24.13	24.85	24.76	25.24	24.45	24.68	24.48	24.81	24.86	24.59	24.66
Hexanoic acid							13.63	12.56	11.63			11.71	14.18	13.82		
Alanine	20	19.86	20.28	19.77	19.48	19.51	20.43	19.92	20.15	19.18	19.64	19.34	19.52	19.16	19.87	19.18
C11 hydrocarbon	15.11	14.84	13.91	14.44	14.75	14.08	14.51	14.73	13.69	14.59		14.79	14.71	14.14	14.96	14.19
beta-Hydroxybutyric acid	18.43	18.42	17.76	17.02	17.65	16.74	18.85	17.42	19.78	21.27	22.19	20.98	21.15	21.88	22.36	22.01
Dodecamethylpentasiloxane	15.49	15.98	16.2	15.27	15.8	15.54	16.16	14.96	16.34	17.88	16.13	16.38	17.08	16.19	17.85	16.15
O-Methylphosphate	15.66	15.83	17.24	16.82	17.51	17.96	18.07	18.31	16.76	17.61	17.69	17.92	18.25	18.01	18.72	18.39
Malonic acid	14.85	15.27	16.61	15.78	16.3	15.81	16.87	16.76	16.4	16.29	16.51	16.82	16.89	16.63	16.69	16.24
C12 hydrocarbon	13.38		13.28				13.92			13.55	12.8	13.19	12.77		13.98	
Valine	17.72	17.06	17.38	16.73	17.03	16.96	17.65	16.26	17.62	17.73	18.2	18.13	18.06	18.37	18.18	18.5
gamma-Hydroxybutyric acid	14.83		15.35		15.9	15.55	14.56		16.66	16.52	15.82	16.88	15.1	15.88	16.25	
Urea	21.92	21.67	22.52	22	21.81	22.07	22.19	21.98	23.89	23.22	23.28	24.03	24.38	23.83	24.16	22.89
Benzoic acid	16.93	16.75	16.28	16.23	16.25	16.44	16.46	16.18	16.45	16.39	16.11	16.32	16.07	16.24	16.46	16.56
Ethanolamine	20.07	16.13	15.84		16.01	15.52	16.29		17.86		15.09	15.59	14.42	15.13	15.9	
Phosphoric acid	24.71	25.46	25.75	25.3	25.46	25.24	26.1	25.56	24.91	25.02	24.94	25.35	25.27	25.45	25.22	24.78
Glycerol	22.73	22.17	22.81	21.58	20.65	21.47	21.13	20.08	20.59	20.07	20.37	20.8	21.11	20.42	21.3	20.04
C13 hydrocarbon	16.02	15.98	15.92	15.41	15.77	15.55	15.74	16.02	15.46	15.98	15.28	15.94	15.87	15.6	15.91	15.59
Isoleucine/Leucine	17.38	17.13	17.3	16.43	16.36	16.37	16.67	16.21	17.25	16.14	16.88	17.55	17.32	17.35	17.45	17.61
Proline	15.83	15.07	14.72	13.95	13.88	13.31	14.16	12.73	14.24	13.31	14.22	14.69	13.98	13.65	13.91	12.76
Glycine	20.29	20.06	19.9	19.61	19.69	19.52	19.74	18.91	18.58	17.91	18.94	19.72	18.32	18.13	19.57	18.7
Succinic acid							15.5	16.41		17.08		15.92	16.22	14.13	16.43	16.99
Glyceric acid	13.99			15.21					13.72							
MSTFA artifact	16.49	15.33	16.46	16.36	16.5	15.82	17.41	17.2	15.84	16.4	16.23	17.31	17.26	17.35	17.1	17.8
Uracil	17.53	17.46	17.37	17.29	17.49	17.6	17.67	16.51	16.7	16.05	16.97	17.95	16.64	16.55	17.23	16.73
Fumaric acid	16.73	18.36	18.29	17.87	17.98	17.96	18.32	18.52	18.57	18.62	18.37	18.66	19.19	18.43	18.85	18.61
Serine	19.27	19.49	19.45	18.65	18.85	18.75	19.27	17.42	17.32	15.98	16.84	18.11	16.03	16.12	17.59	15.85
6-Methyluracil														13.99	13.52	
Threonine	19	18.85	19.27	18.54	18.73	18.95	19.34	17.99	18.12	17.82	17.69	18.7	17.91	17.98	18.69	17.94
Hydroquinone		12.76	12.97													
Tris	15.42	15.23	17.82	15.43			15.51		15.52			15.8			16.17	
Thymine							12.12		11.74				12.47		13.06	12.44
Aspartic acid	14.97	18.33	17.58	18.7	18.67	18.55	19.42	18.45	18.44	18.31	18	19.01	18.02	19.62	18.25	18.91
beta-Alanine or 3-Aminoisobutyric acid		13.39	13.91	13.46	12.93	12.8	13.31	12.94			13.25		11.22			11.58
Aminomalonic acid		13.06	12.54		13.23						11.88	13.41			14.02	12.97
Nicotinamide	19.46	19.11	19.83	19.45	19.47	19.24	19.91	19.52	18.72	18.8	18.44	19.88	19.8	20.02	19.9	19.59
Malic acid	19.67	21.11	21.25	20.69	20.49	20.47	21.12	21.09	21.73	21.68	21.03	21.39	21.27	20.53	21.46	20.8
C15 hydrocarbon	15.87	15.75	15.82	15.47	15.2	15.51	15.6	15.93	15.45	15.86	15.41	15.69	15.75	15.53	15.94	15.84
Threitol/erythritol									14.21				14.03	13.48	14.19	
Methionine		16.25								16.2				16.2		
Glutamic acid	21.72	22.27	23.04	23.02	23.11	23.13	23.72	23.35	22.98	23.71	22.75	23.36	23.8	24.51	23.75	24
Hydroxyprolines	14.4	15.42							14.49	14.9	14.74					
Glutamine		16.65	17.25	16.68	15.98	15.57	17.12	15.59						16.27	16.59	
7H-Purine/Phenylalanine	13.53			14.49		15.46			14.91					14.14		
Creatinine	21.8	21.22	21.52	21.63	21.35	20.96	21.97	21.53	20.93	21.24	20.67	21.98	21.02	21.69	21.11	21.57
Erythronic acid/Threonic acid					13.28								13.41			
6-Hydroxynicotinic acid	14.35	12.86	13.79	13.74		13.51	14.07	12.96		13.39	13.5	14.64	13.9	14.57	13.35	13.18
1-Dodecanol	12.78	12.39		13.64				13		11.98						
Phosphoenolpyruvic acid	16.61	17.52	16.17	18.06	18.12	18.44	18	16.38	17.12	16.06	18.17	18.34	17.54	16.41	18.65	17.48
2-Hydroxybiphenyl	19.24	18.94	19.34	19.49	19.31	17.86	19.71	19.24	19.88	16.36		19.76	19.51	19.65	19.53	18.79
Hypotaurine	19.76	19.51	20.31	20.01	19.71	20.28	19.98	19.65	18.5	18.88	19.17	19.48	18.72	19.65	19.42	18.7
Phenylalanine	18.35	18.61	18.58	18.11	18.12	18.13	18.55	17.37	16.99	16.55	17.06	17.93	17.28	17.09	17.77	17.11
5-Aminovaleric acid										13.4	13.57	14	14.07		13.17	14.29
N-Acetylaspartic acid		14.69	15.31													
trans,trans-Muconic acid	15.32	13.54		15.97	15.38	16.05		14.66	14.56		14.34	14.56	14.25	15.01	13.77	14.39
Pyrophosphate		15.38	15.88	14.86	14.14	14.81	16.24	13.59	15.98	14.63	14.09	14.12	14.03	15.82		
Taurine		20.54	22.17	22.91	23.26	22.75	22.91	23.48	22.06	23.64	22.87	23.76	23.54	22.28	23.1	23.97
Aldopentoses	20.24	19.15	18.83	20.06	19.76	19.83	19.81	18.17	18.38	17.06	19.11	19.8	18.15	18.26	19.4	18.41
C17 hydrocarbon		13.62	13.23	13.22	13.19	13.74	14.26	14.17	13.59	13.43		13.49		13.87	13.76	14.4
Pentitols	17.04	15.65	15.5	17.34	17.28	17.05	17.36	15.12	16.15	15.58	16.82	17.23	16.43	16.3	17.05	16.69
2-Aminoadipic acid	18.43	19.36	19.47	19.12	19.34	19.4	19.35	19.55	19.35	19.7	19.16	19.19	19.3	19.6	19.84	19.71
Dihydroxyacetone phosphate	13.8	13.24				13.52				12.92		13.13		13.36		
Glycerol 1-phosphate	19.09	20.02	17.69	20.71	20.83	21.57	21.95	21.49	21.85	22.56	21.53	23.52	22.84	22.53	22.51	22.22
2-Phosphoglyceric acid		14.98		15.1	14.86	15.28	14.79	12.33	15.43	14.15	16.19	15.81	13.03	13.29	15.34	14.59
O-Phosphocolamine	19.07	19.55	19.79	19.76	19.68	19.54	19.77	19.5	19.69	19.69	19.68	20.36	19.89	19.93	19.91	19.18
Gentisic acid			12.61	13.1		13.26	14.08	13.59			13.46	12.66		13.76	12.06	
Hypoxanthine	20.3	20.55	20.41	20.36	20.28	20.59	20.72	19.63	19.5	18.82	19.67	19.96	18.99	19.14	19.63	19.05
Citric acid/isocitric acid	17.11	17.69	18.24	15.93	15.11	16.39	15.27	15.16	15.64	15.06	15.12	14.94	15.8	15.33	16.09	16.47
deuterated Myristic Acid (RTL std)	21.84	22.22	22.26	22.11	21.95	22	22.18	22.26	22	22.02	21.69	22.11	22.08	22.24	22.19	22.25
Dehydroascorbic acid	17.48	18.31	18.47	17.91	18.59	18.26	18.48	18.26	17.5	16.73	16.98	18.35	17.44	17.32	17.66	17.98
Myristic acid or Pentadecanol	18.16	17.84	18.25	18.2	17.8	18.51	18.28	18.47	17.97	18.07	17.71	18.05	18.13	18.37	18.24	17.68
Lysine	17.38	19.13	18.7	17.81	18.27	16.63	18.93	17.86	15.02	14.1	15.87	17.36	15.66	13.62	17.17	16.32
Fructose or similar ketohexose	18.4	17.3	18.4	18.28	17.75	17.16	17.76	17.88	20.66	22.92	22.33	19.22	23.55	23.25	23.81	23.12
Tyrosine		16.34	16.73	16.27	16.67	16.97	17.12	15.48	16.76		15.7	15.57	15	15.05	15.65	14.96
Glucose and other aldohexoses	24.38	24.66	24.84	24.26	24.63	24.85	24.43	24.34	26.18	25.05	25.81	25.88	26.21	25.77	25.74	25.66
Tyramine	14.62			12.33												
C19 hydrocarbon	14.81	14.61	14.63	14.46	14.39	14.58	14.33	15.39	14.49							15.03
Hexitols	17.25	17.81	18.21	16.74	15.57	15.57	17.93	16.69	19.92	22.03	21.33	18.44	22.17	22.29	22.73	21.85
Hexadecanol/Pentadecanoic acid	15.49	15.48	15.96	15.42	15.21	15.39	15.61	15.09	14.94	15.06	14.46	14.72	14.37	15.13	15.23	14.56
Pantothenic acid	16.33	16.03	17.64	16.9	16.56	16.53	17.53	16.67	16.34	15.11	15.47	16.93	14.72	15.93	14.92	14.85
Xanthine	17.88	18.06	18.33	17.71	16.17	16.5	16.5		15.47		15.41	15.78				12.54
Aldohexoses (unoximated)	16.99	17.33	18.06	17.18	17.79	17.99	17.39	17.29	19.37	18.2	19.05	18.78	19.68	19.17	19.06	18.62
Palmitoleic acid	15.23		16.22	15.59		17.08	16.59				14.37					
Palmitic acid	23.03	23.01	23.41	23.1	23.07	22.94	23.17	22.79	23.18	22.79	22.84	23.29	22.96	23.05	23.03	22.49
Myoinositol	20.71	21.23	21.32	20.75	20.81	21.24	21.45	20.61	21.51	21.08	21.73	21.93	21.48	21.75	21.41	21.23
Aldopentose-5-phosphate	17.19	17.99	18.01	18.68	18.44	18.84	18.81	17.32	18.18	17.52	18.85	18.5	18.08	18.04	18.53	17.62
Ketopentose-5-phosphate	18.89	19.8	19.65	20.46	20.26	20.46	20.47	18.98	19.54	18.97	20.18	20.34	19.58	19.85	20.14	19.19
Hexosamine	15.29	15.53	15.73	15.47	15.54	15.84	15.69	14.09	16.9	16.47	15.87	16.29	16.81	15.77	16.23	15.78
Heptadecanoic acid/Octadecanol	18.51	18.27	18.6	18.14	18.15	18.05	18.53	17.92	18.97	18.47	18.24	18.53	18.39	18.39	18.44	17.67
Tetradecanedioic acid		14.89	14.43	12.01	16.29	15.82	15.28					15.36				
Glutathione (reduced)		14.18	15.57	15.4	15.78	15.91	16.6	14.14	16.22	11.44	15.32	13.51	16.2	16.76	15.83	14.49
C22 hydrocarbon								13.8			14.39				14.67	
Linoleic acid	21.96	21.3	22.35	22.54	21.65	22.25	21.9	21.34	22.34	22.75	22.86	22.58	22.38	22.56	22.81	21.9
Tryptophan	15.57	15.53														
Oleic acid	21.22	21.08	21.57	21.35	21.1	21.74	21.46	20.79	21.15	21.61	21.91	21.57	21.11	21.71	21.78	20.81
Stearic acid	24.06	24	24.39	24.11	24.15	24.04	24.32	24.16	24.49	24.21	24.19	24.18	24.15	24.26	24.23	23.76
Fructose-6-phosphate	21.41	16.74	19.99	21.87	21.6	21.22	20.16	20.98	22.9	21.56	21.46	21.65	21.29	21.43	23.19	22.54
Glucose-6-phosphate or similar	20.22	16.31	18.81	20.41	21.01	19.99	19.44	20.31	21.65	21.13	21.22	21.19	20.9	20.89	22.11	21.44
Nonadecanoic acid				17.14		15.04				16.56		16.25	16.37	16.34		16.14
Arachidonic acid (also Eicosapentaenoic acid)	22.6	22.59	22.37	22	21.89	21.96	22.04	21.46	22.51	21.82	20.6	21.32	20.74	21.1	20.63	20.33
Myoinositol-2-phosphate	15.43	15.77	17.2	16.61	16.72	16.8	17.23	16.83	17.04	17.24	17.1	17	16.78	17.16		15.97
Gluconic acid-6-phosphate		13.13	13.29	16.61	15.46	16.62	14.27	16.83		15.78	14.31	15.7	16.11	17.16	14.8	13.3
Arachidic acid	17.88	16.7	16.55	16.41	15.91	15.85	16.21	16	17	16.2	16.43	16.51	16.51	16.66	16.57	15.67
Uridine/pseudouridine	15.28	14.55	16.01	16.66	17.01	16.07	17.35	16.64	16.5	16.3	16.76	17.8	16.35	16.94	17.13	16.9
O-Benzyltyrosine	14.4	15.07	14.97	15.04		14.54	14.56		14.95	14.94	14.69	15	15.09	15.19	15.08	
beta-Monopalmitin	17.52	17.52	17.69	17.05	16.78	17.09	17.36	17.25	17.86	17.24	16.5	16.91	16.71	17.11	16.84	16.07
Docosahexaenoic acid	21.36	21.13	21.77	20.71	20.79	20.61	20.89	19.96	21.28	20.72	19.87	20.74	20.1	20.07	20.03	19.07
Inosine/Adenosine	24.36	23.77	24.57	24.51	24.7	24.47	24.93	24.51	24.44	24.1	24.3	24.8	24.38	24.2	24.87	24.2
alpha-Monopalmitin	21.59	21.63	21.6	21.36	21.47	21.51	21.6	21.79	21.48	21.56	21.47	21.52	21.48	21.43	21.78	21.11
N-Acetylneuraminic acid	16.73	16.57	16.44	17	16.56	16.75	17.44	16.23	17.6	15.95	15.58	18.45	16.29	15.89	16.26	13.65
Sucrose and similar disaccharides	14.87		16.54		15.58	15.24	15.05	15.69		15.75		15.7	15.56	15.86		14.95
Docosanoic acid			12.67	12.67					11.95		12.66	12.2		11.78		
Fructose 1,6-bisphosphate										16.35			15.23	16.01		
beta-Monostearin	19.34	19.41	19.36	19.05	19.1	18.86	19.49	19.53	19.37	19.33	19.13	19.22	19.22	19.25	19.62	18.65
Guanosine					14.64		15.16					15.52				
Maltose or similar disaccharide	20.2	19.03	18.72	20.05	20.57	20.56	18.34	18.12	18.73	17.98	19.02	17.78	18.74	18.89	18.69	17.85
alpha-Monostearin	24.28	24.47	24.31	24.1	24.26	24.33	24.25	24.54	24.12	24.38	24.13	24.24	24.23	24.31	24.66	23.9
Squalene	15.99	15.52	16.98	16.7	16.15	16.13	17.08	16.46	16.19	15.6	16.17	16.99	17.31	16.48	17.16	16.47
Prunetin or similar isoflavone	11.68								12.45	12.21		13.09	12.44	13.35	12.29	
Inosine 5'-monophosphate									13.8	19.21		15.79	17.76	19.68		
Adenosine-5'-monophosphate				14.94	15.36	15.38	15.94	16.62	18.18	18.26	15.92	16.29	17.96	18.77	15.6	16.04
5-Cholesten-3-beta-7-alpha-diol								12.98	13.67		13.58		14.02	13.6	12.72	12.2
alpha-Tocopherol	15.02	16.13	17.09	16.43	16.06	16.73	16.62	16.4	16.9	17.07	16.75	16.48	16.48	16.85	16.77	16.32
Cholesterol	23.53	23.84	23.98	23.73	23.81	23.82	24.13	23.63	24.06	23.89	23.99	23.95	23.91	23.89	24.08	23.7
Campesterol	17.25	17.7	18.04	18.15	17.48	17.69	17.9	17.59	18.01	18.44	18.66	18.68	18.83	18.84	18.99	18.11
Chenodeoxycholic acid	18.09	18.05	19.15	16.2	15.88	18.6	16.68	16.18								
beta-Sitosterol	16.68	16.67	17.06	17.33	16.73	17.06	16.5	16.98	17.36	17.44	17.61	17.48	17.81	17.64	18.21	15.44
Trisaccharide	20.92	17.11	17.22	20.53	20.42	20.54	11.09	19.17	19.93	18.83	19.58	19.11	19.41	20.69	19.86	19.35
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name
Glyoxylic acid
C10 hydrocarbon
Decamethyltetrasiloxane
2-Hydroxypyridine
Pyruvic acid
Phenol
Lactic acid
Hexanoic acid
Alanine
C11 hydrocarbon
beta-Hydroxybutyric acid
Dodecamethylpentasiloxane
O-Methylphosphate
Malonic acid
C12 hydrocarbon
Valine
gamma-Hydroxybutyric acid
Urea
Benzoic acid
Ethanolamine
Phosphoric acid
Glycerol
C13 hydrocarbon
Isoleucine/Leucine
Proline
Glycine
Succinic acid
Glyceric acid
MSTFA artifact
Uracil
Fumaric acid
Serine
6-Methyluracil
Threonine
Hydroquinone
Tris
Thymine
Aspartic acid
beta-Alanine or 3-Aminoisobutyric acid
Aminomalonic acid
Nicotinamide
Malic acid
C15 hydrocarbon
Threitol/erythritol
Methionine
Glutamic acid
Hydroxyprolines
Glutamine
7H-Purine/Phenylalanine
Creatinine
Erythronic acid/Threonic acid
6-Hydroxynicotinic acid
1-Dodecanol
Phosphoenolpyruvic acid
2-Hydroxybiphenyl
Hypotaurine
Phenylalanine
5-Aminovaleric acid
N-Acetylaspartic acid
trans,trans-Muconic acid
Pyrophosphate
Taurine
Aldopentoses
C17 hydrocarbon
Pentitols
2-Aminoadipic acid
Dihydroxyacetone phosphate
Glycerol 1-phosphate
2-Phosphoglyceric acid
O-Phosphocolamine
Gentisic acid
Hypoxanthine
Citric acid/isocitric acid
deuterated Myristic Acid (RTL std)
Dehydroascorbic acid
Myristic acid or Pentadecanol
Lysine
Fructose or similar ketohexose
Tyrosine
Glucose and other aldohexoses
Tyramine
C19 hydrocarbon
Hexitols
Hexadecanol/Pentadecanoic acid
Pantothenic acid
Xanthine
Aldohexoses (unoximated)
Palmitoleic acid
Palmitic acid
Myoinositol
Aldopentose-5-phosphate
Ketopentose-5-phosphate
Hexosamine
Heptadecanoic acid/Octadecanol
Tetradecanedioic acid
Glutathione (reduced)
C22 hydrocarbon
Linoleic acid
Tryptophan
Oleic acid
Stearic acid
Fructose-6-phosphate
Glucose-6-phosphate or similar
Nonadecanoic acid
Arachidonic acid (also Eicosapentaenoic acid)
Myoinositol-2-phosphate
Gluconic acid-6-phosphate
Arachidic acid
Uridine/pseudouridine
O-Benzyltyrosine
beta-Monopalmitin
Docosahexaenoic acid
Inosine/Adenosine
alpha-Monopalmitin
N-Acetylneuraminic acid
Sucrose and similar disaccharides
Docosanoic acid
Fructose 1,6-bisphosphate
beta-Monostearin
Guanosine
Maltose or similar disaccharide
alpha-Monostearin
Squalene
Prunetin or similar isoflavone
Inosine 5'-monophosphate
Adenosine-5'-monophosphate
5-Cholesten-3-beta-7-alpha-diol
alpha-Tocopherol
Cholesterol
Campesterol
Chenodeoxycholic acid
beta-Sitosterol
Trisaccharide
METABOLITES_END
#END