#METABOLOMICS WORKBENCH amroilaiwy_20160210_110337 STUDY_ID:ST000348 ANALYSIS_ID:AN000579 PROJECT_ID:PR000279
VERSION             	1
CREATED_ON             	February 23, 2016, 12:26 pm
#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: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 (brain
ST:STUDY_TITLE                   	tissue).
ST:STUDY_TYPE                    	Non targeted metabolomics-Brain 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                     	Duke University
ST:DEPARTMENT                    	Sarah W. Stedman Nutrition and Metabolism Center
ST:LABORATORY                    	Metabolomics lab
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                	Brain tissue-Metabolomic analysis was performed at Duke Metabolomics lab
#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           	-	20	Genotype:WT Brain	
SUBJECT_SAMPLE_FACTORS           	-	32	Genotype:WT Brain	
SUBJECT_SAMPLE_FACTORS           	-	30	Genotype:WT Brain	
SUBJECT_SAMPLE_FACTORS           	-	33	Genotype:WT Brain	
SUBJECT_SAMPLE_FACTORS           	-	11	Genotype:WT Brain	
SUBJECT_SAMPLE_FACTORS           	-	25	Genotype:WT Brain	
SUBJECT_SAMPLE_FACTORS           	-	9	Genotype:WT Brain	
SUBJECT_SAMPLE_FACTORS           	-	SD1	Genotype:WT Brain	
SUBJECT_SAMPLE_FACTORS           	-	SD4	Genotype:WT Brain	
SUBJECT_SAMPLE_FACTORS           	-	SD2	Genotype:WT Brain	
SUBJECT_SAMPLE_FACTORS           	-	15	Genotype:HIP Brain	
SUBJECT_SAMPLE_FACTORS           	-	48	Genotype:HIP Brain	
SUBJECT_SAMPLE_FACTORS           	-	34	Genotype:HIP Brain	
SUBJECT_SAMPLE_FACTORS           	-	23	Genotype:HIP Brain	
SUBJECT_SAMPLE_FACTORS           	-	22	Genotype:HIP Brain	
SUBJECT_SAMPLE_FACTORS           	-	18	Genotype:HIP Brain	
SUBJECT_SAMPLE_FACTORS           	-	32HIP	Genotype:HIP Brain	
SUBJECT_SAMPLE_FACTORS           	-	33HIP	Genotype:HIP Brain	
SUBJECT_SAMPLE_FACTORS           	-	46	Genotype:HIP Brain	
SUBJECT_SAMPLE_FACTORS           	-	10	Genotype:HIP Brain	
#COLLECTION
CO:COLLECTION_SUMMARY            	Brain tissue was harvested amd then flash frozen in a liquid nitrogen cooled
CO:COLLECTION_SUMMARY            	biopress
#TREATMENT
TR:TREATMENT_SUMMARY             	Fraction of brain tissue weighed (25–50 mg wet weight), then the finely cut up
TR:TREATMENT_SUMMARY             	tissue quickly added to fresh pre-made buffer (50 % acetyl-nitrile, 50 % water,
TR:TREATMENT_SUMMARY             	0.3% formic acid) at a standard concentration of 25 mg/475 mcl buffer then fully
TR:TREATMENT_SUMMARY             	homogenized on ice for 10–25 s and placed on dry ice/stored at - 80C
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	The samples were crash deprotonized by methanol precipitation and spiked with
SP:SAMPLEPREP_SUMMARY            	D27-deuterated myristic acid (D27-C14:0) as an internal standard for
SP:SAMPLEPREP_SUMMARY            	retention-time locking and dried. The trimethylsilyl-D27-C14:0 standard
SP:SAMPLEPREP_SUMMARY            	retention time (RT) was set at 16.727 min. Reactive carbonyls were stabilized at
SP:SAMPLEPREP_SUMMARY            	50C with methoxyamine hydrochloride in dry pyridine. Metabolites were made
SP:SAMPLEPREP_SUMMARY            	volatile with TMS groups using N-methyl-N-(trimethylsilyl) trifluoroacetamide or
SP:SAMPLEPREP_SUMMARY            	MSTFA with catalytic trimethylchlorosilane at 50C.
#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	20	32	30	33	11	25	9	SD1	SD4	SD2	15	48	34	23	22	18	32HIP	33HIP	46	10
Factors	Genotype:WT Brain	Genotype:WT Brain	Genotype:WT Brain	Genotype:WT Brain	Genotype:WT Brain	Genotype:WT Brain	Genotype:WT Brain	Genotype:WT Brain	Genotype:WT Brain	Genotype:WT Brain	Genotype:HIP Brain	Genotype:HIP Brain	Genotype:HIP Brain	Genotype:HIP Brain	Genotype:HIP Brain	Genotype:HIP Brain	Genotype:HIP Brain	Genotype:HIP Brain	Genotype:HIP Brain	Genotype:HIP Brain
C10 hydrocarbon	12.76		15.56	12.29	11.55	16.45	12.81	12.34	16.41	12.49	11.94	14.75		11.82		13.97	14.79		13.62	12.76
Decamethyltetrasiloxane	14.75	13.12	13.81	13.60	13.22	13.69	13.72	13.71		13.87	14.04	13.98	13.65	13.82		14.25	13.27	13.85	14.27	13.91
2-Hydroxypyridine	16.91	15.52	15.60	16.29	15.98	15.65	14.79	16.03	16.34	15.70	15.92	15.70	15.66	16.17	16.59	16.54	15.98	15.89	16.72	15.43
Phenol	14.62	13.49	13.83	12.76					13.67											
Lactic acid	25.10	23.86	23.81	24.06	23.61	23.69	23.62	24.23	24.11	24.26	25.01	24.44	24.76	25.66	24.98	24.51	24.13	24.57	24.80	23.86
Alanine	19.62	18.72	18.90	18.95	18.31	18.21	17.73	19.03	18.85	18.71	19.23	18.19	18.83	19.40	19.01	17.36	18.02	18.71	19.02	17.55
C11 hydrocarbon	14.68	13.11	13.91	14.71	14.34	14.16	14.17	14.41	14.47	14.53	13.82	14.53	14.56	13.88	14.01	14.51	14.19	14.45	14.64	14.65
2-Hydroxybutyric acid	20.81	21.57	21.71	21.53	21.22	21.40	21.59	21.45	21.41	21.47	22.24	21.23	21.40	21.58	21.37	22.58	21.04	21.67	21.62	21.18
Butyro-1,4-lactam		13.51		14.76		15.50			15.64			13.53		14.70			15.03			
beta-Hydroxybutyric acid	16.99	15.85	17.65	17.52	17.35	17.24	16.54	17.13	16.92	16.94	18.08	19.59	19.46	19.93	19.39	18.52	17.62	19.24	18.52	17.78
Lactamide	20.54	19.95	20.28	20.33	20.18	19.90	20.46	20.13	19.99	20.20	19.37	20.21	20.14	20.26	20.09	20.11	19.96	19.58	19.99	19.97
2-Aminobutanoic acid													12.92	13.15	12.48	13.00		12.04	13.23	12.19
O-Methylphosphate	19.84	20.14	20.52	20.82	19.77	20.77	21.20	20.94	20.40	21.02	17.54	20.30	20.59	21.43	21.24	20.77	20.84	20.47	20.49	21.22
Malonic acid	17.73	19.21	18.98	18.90	18.90	19.36	19.21	18.85	18.54	18.92	19.01	17.58	18.90	19.38	18.94	19.06	18.68	18.75	18.78	18.62
Valine	16.14	17.08	16.66	16.81	16.13	16.37	16.17	17.11	16.62	16.32	17.05	15.61	17.22	18.24	17.08	17.41	16.68	16.99	17.24	15.75
C12 hydrocarbon			13.00	13.18	13.20	13.63	12.72	13.25	13.42	13.20	12.98		12.88	12.85	12.94	13.46	13.18	13.07	13.31	13.36
Urea	22.66	21.83	21.84	22.05	21.88	21.46	21.96	21.91	21.48	21.70	23.54	22.76	23.21	24.06	23.95	22.32	22.41	22.43	23.69	22.07
Benzoic acid	16.78	16.11	16.24	16.10	16.28	15.99	16.09	16.10	15.96	15.98	16.48	15.97	16.02	16.13	16.06	16.09	15.73	16.09	16.40	16.02
Ethanolamine	16.93	16.65	17.42	17.67	17.38	17.17	17.70	17.99	17.93	17.37	16.18	16.63	16.35	17.49	17.02	16.83	16.60	16.54	17.15	16.70
Phosphoric acid	25.91	25.52	25.73	26.12	25.44	25.81	25.80	25.91	25.69	25.67	25.64	24.43	25.69	26.50	26.08	25.45	25.27	25.25	25.61	25.63
Glycerol	20.93	20.39	19.97	19.83	19.43	20.25	20.41	20.17	20.14	19.55	20.13		19.91	22.44	21.40	19.54	18.92	19.31	20.10	19.75
C13 hydrocarbon	15.75	14.74	15.32	15.44	15.61	15.32	15.60	15.14	15.51	15.15	15.53	15.17	15.16	15.32	15.52	15.10	15.39	15.34	15.36	15.38
Isoleucine/Leucine		16.81	16.61	16.47	17.64	17.79	17.64	17.16	17.50	16.12	16.63	15.11	16.70	18.19	17.83	16.97	17.04	16.74	17.23	16.48
Proline	15.59	15.69	15.48	15.42	14.92	15.31	15.16	16.62	15.90	15.02	15.75	13.42	14.78	15.91	15.57	14.58	13.82	15.30	16.07	13.66
Maleic acid	20.66	20.30	18.17	18.20	17.00	17.61					19.74	18.71	17.79	17.51	17.22	16.36				
Glycine	18.69	19.10	20.23	20.34	20.10	20.60	21.64	20.94	20.59	20.65	18.46	19.76	19.66	20.59	20.17	19.90	19.80	20.08	20.31	21.79
5-(Hydroxymethyl)furfural	15.33	15.11	15.27					15.43				13.52			14.80	14.05	13.83	13.44	14.29	
Succinic acid											16.49		17.32		17.78				16.67	
2,3-Dihydroxypyridine			15.21					11.70	13.70		15.21		15.19	15.01	15.68	14.24		12.37	15.13	
MSTFA artifact	16.15	15.97	17.06	17.17	16.87	16.96	17.30	17.16	17.31	17.13	16.17	16.01	17.00	17.75	17.62	17.01	16.69	16.82	17.48	17.15
Uracil	18.01	17.68	17.24	17.51	17.12	17.16	17.27	17.70	16.76	17.14	16.46	15.97	15.43	16.81	16.00	15.77	15.49	15.19	15.78	15.82
Fumaric acid	17.86	16.73	17.31	17.32	16.69	16.81	16.86	16.70	16.98	16.88	17.55	17.40	17.65	18.19	17.72	17.40	16.47	17.02	17.23	16.56
Serine	21.48	20.77	20.99	20.90	20.27	19.76	19.50	20.96	20.64	19.69	21.25	18.96	20.27	21.13	20.82	20.78	19.38	20.41	20.79	19.19
6-Methyluracil					14.69		13.01				14.57								12.23	
Threonic acid/erythronic acid	16.62	15.97	16.29	17.07	16.10	16.43		16.81	16.56		17.18	15.75	17.03	17.42	17.06	16.90	16.23	15.73	16.49	15.90
Threonine	20.68	19.72	20.00	19.94	19.46	19.54	19.50	20.21	19.50	19.37	19.96	18.11	19.07	20.33	19.54	19.36	18.30	19.04	19.65	18.88
Hydroquinone		13.59	14.45	14.69	13.61	13.70	14.62	13.97	14.34				14.21	14.89	14.49	10.62	13.43	13.32	13.75	14.51
Aspartic acid	18.88	20.56	20.76	20.79	20.46	20.13	20.24	20.56	20.06	19.36	21.10	19.16	20.36	21.45	20.95	20.41	19.80	19.34	19.64	19.94
beta-Alanine	11.86	12.43	13.75	14.05	14.26	15.92	14.28	15.29	14.53	14.44	12.46	12.65	13.84	14.80	15.55	14.60	15.21	15.03	15.35	14.30
Aminomalonic acid	14.05	15.02	16.61	17.02	16.17	17.07	18.01	17.46	17.02	16.95	13.86	15.66	16.18	17.34	16.46	16.69	16.30	16.50	16.41	18.30
Nicotinamide	17.84	17.16	17.51	17.75	17.15	17.42	17.08	17.47	17.11	16.99	17.66	16.89	17.48	18.25	17.73	17.48	17.04	16.86	17.32	16.55
Malic acid	21.36	20.65	21.25	21.17	20.38	20.65	20.41	20.66	20.69	20.39	21.61	20.76	21.30	21.95	21.47	21.08	20.32	21.05	21.05	20.66
C15 hydrocarbon	16.21	15.07	15.75	15.52	15.44	15.94	15.52	15.81	15.28	15.17	15.78	15.20	15.31	15.72	15.43	15.51	15.24	15.10	15.66	15.67
Threitol/erythritol	16.79	15.35	15.67	16.01	15.82	14.85	15.10	15.04	16.19	15.19	18.15	16.64	17.81	18.73	18.01	17.16	17.56	17.02	18.00	16.39
Tris	12.26									12.06	13.90				13.39					
Hydroxyprolines	15.28	13.26	14.08	14.54	14.42	13.47			14.37		14.53		14.14	15.57	14.78	15.01		14.26	14.73	12.66
gamma-Aminobutyric acid	21.94	22.55	23.46	23.52	23.21	23.92	22.71	23.67	23.35	23.21	22.93	22.09	23.36	23.87	24.03	23.33	23.39	23.41	23.49	22.17
Erythronic acid/Threonic acid	16.32	14.51	15.49	16.33	15.36	15.48	14.72	15.89		15.71	15.87	13.97	14.96	16.07	15.88	14.59	14.41	14.46	15.53	15.08
7H-Purine/Phenylalanine		15.21	14.93				14.73			13.98										
Creatinine/Cysteine	23.01	22.30	22.40	22.47	22.13	21.93	21.96	22.21	22.09	22.22	22.48	21.48	22.48	22.92	22.49	22.15	21.86	21.74	22.27	21.93
2-Hydroxyglutaric acid	14.93	14.48					15.32													
Phosphoenolpyruvic acid	12.06		12.76				13.23			14.09				13.50						
2-Hydroxybiphenyl	17.73	13.82			18.33		17.21	16.69		17.04	19.20	17.79							18.13	18.02
Benzene-1,2,4-triol/hypotaurine	17.05	17.06	17.52	18.73	18.45	17.94	18.30	17.77	17.88	17.38	18.85	17.22	18.07	18.77	18.68	17.47	17.52	17.53	17.64	17.82
5-Aminovaleric acid		16.76	16.27	17.13	16.08			16.41	16.71	16.57	17.14		16.88	17.73	17.11	16.43				14.55
Glutamic acid	25.04	23.85	24.50	24.60	23.75	23.41	23.21	24.20	24.40	23.64	24.97	23.94	24.65	25.03	24.86	24.40	23.76	24.02	24.49	23.06
Phenylalanine	18.64	18.63	18.10	17.84	17.43	18.10	18.12	18.76	17.91	17.94	17.37	17.02	16.45	18.00	17.24	16.93	16.92	16.73	17.49	16.45
N-Acetylaspartic acid	23.98	23.51	24.10	24.28	23.48	23.36	22.94	24.09	23.72	23.17	24.03	23.10	23.91	24.43	24.29	23.99	23.35	23.34	23.76	23.20
Pyrophosphate	15.03	13.51	15.75	15.44	14.31	16.72	15.62	16.72	15.91	16.16	14.17	15.70	15.40	15.95	16.67	16.37	16.48	16.50	16.30	15.93
Asparagine		16.65		16.38	15.95	15.47	15.41	16.39			16.91			16.07						
Taurine	17.79		16.81	16.27		16.27		17.50	17.19	16.56		18.50	16.32			19.45	17.01	16.19	18.90	
Aldopentoses	18.73	18.25	18.33	18.21	18.46	18.33	18.22	18.69	18.04	18.08	18.39	18.08	17.94	19.39	18.15	17.82	17.55	17.80	18.01	16.32
Cysteinesulfinic acid	16.56	16.79	17.39	17.66	17.04	18.00	16.57	17.95	17.40	17.19	15.70	16.46		17.85						15.67
2-Aminoadipic acid			17.97	17.50	17.46	17.33		16.28	17.62	17.04	17.88	17.16	17.63	17.34	17.87	17.47	17.45	16.74	17.18	16.87
Pentitols	16.92	16.31	16.32	17.08	16.52	14.69	15.61	13.91	16.17	15.59	17.76	16.91	17.15	17.20	17.69	16.85	16.26	16.37	17.01	15.45
Ornithine					13.10		14.24								16.11	15.18	14.48	14.59		
Putrescine			14.59	13.30	13.10	14.95	14.24	13.76	13.88	13.58			14.71	16.09	16.11	15.18	14.48	14.59	13.97	13.92
Dihydroxyacetone phosphate	16.29	15.25	15.15	14.97	14.97	15.42	15.94	15.11	14.17	15.06		14.62	15.47	15.46	15.40	15.06				15.35
Orotic acid						19.23					20.09		19.93	20.42	20.41	19.11	20.13	19.38	19.80	19.44
Glycerol 1-phosphate	17.88	16.60	17.13	17.44	17.96	19.23	17.73	16.38	17.69	17.58	20.09	18.29	19.93	20.42	20.41	19.11	20.13	19.38	19.80	19.44
Glutamine	21.72	21.84	20.87	21.12	21.27	20.23	20.95	19.70	19.43	20.01	21.59	18.87	20.33	20.84	21.17	18.37	19.74	19.62	19.16	20.55
Pentonic acids	12.95			12.08							14.40	13.70	13.56	14.21	15.00	13.54	13.13	13.01	14.37	
O-Phosphocolamine	17.87	17.98	20.07	20.33	20.25	20.38	19.35	20.44	20.73	19.62	19.16	19.74	20.15	20.07	21.54	20.62	20.39	20.59	20.87	19.72
Gentisic acid									14.16			13.32	14.35			14.39		13.98		14.74
Hypoxanthine	20.56	20.90	20.35	20.52	19.85	20.02	20.09	20.54	20.17	20.20	19.53	19.75	18.95	20.45	19.17	19.23	18.53	18.89	19.26	18.77
Citric acid/isocitric acid	18.80	18.23	19.13	19.13	18.78	18.07	18.00	19.08	18.83	19.00	18.65	19.25	18.83	19.89	18.90	19.00	18.60	18.16	18.68	18.47
deuterated Myristic Acid (RTL std)	21.97	21.80	22.14	21.77	21.63	21.59	21.73	21.70	21.75	21.45	22.26	21.71	21.92	21.91	22.05	22.01	21.45	21.50	21.59	21.37
Dehydroascorbic acid	21.32	20.86	20.92	21.39	20.52	20.65	19.58	20.83	21.26	20.60	21.38	20.70	21.05	21.89	21.38	21.37	20.51	20.92	21.16	19.49
Myristic acid or Pentadecanol	17.65	17.39	18.01	17.22	17.77	17.85	17.65	17.41	17.42	17.44	18.13	17.35	17.62	17.68	17.38	17.66	17.44	17.31	17.29	17.43
cis-3,5-Dimethoxycinnamic acid		14.16	13.58	13.43		13.63	13.77		13.75											
Fructose or similar ketohexose	15.44	15.88	14.98	15.35	14.88	14.02	14.94	16.78	15.60	15.81	19.09	20.81	20.05	21.16	19.83	20.23	20.82	19.38	19.86	19.14
Tyramine				12.68	12.69		12.68	13.62	13.82	13.67										
Glucose and other aldohexoses	18.98	20.61	18.90	17.45	17.30	18.67	18.28	18.55	18.51	18.05	21.00	23.35	21.91	23.77	20.74	23.28	22.91	21.97	21.56	22.43
Sedoheptulose or similar sugar	15.31	15.50	15.41	15.68	15.67	15.47	15.94	15.68	15.32	14.99	15.84	14.72	15.25	15.36	15.47	14.25	14.67	14.64	15.17	14.78
p-Hydroxyphenyllactic acid								13.48	13.31					12.70						
C19 hydrocarbon	15.55		15.16	15.14	15.61	15.00		14.71	14.49	15.56	15.40		15.61		15.42		14.87		15.65	14.60
Lysine	17.27	18.10	17.76	18.11	18.42	18.30	18.96	17.81	17.40	17.80	17.78	17.84	17.15	18.28	18.01	16.88	17.80	17.35	16.79	18.36
Hexitols	16.84	16.33	16.99	16.50	15.85	16.11		17.35	16.84	16.55	19.99	19.48	20.13	20.13	20.16	19.42	19.61	19.22	19.15	18.23
Tyrosine	16.73	17.56	16.16	15.96	16.03	15.99	17.01	15.85	14.92	15.73	16.88	15.66	14.21	15.54	14.63	11.63	14.92	14.53	14.57	14.75
Ascorbic acid	16.72	16.89	17.21	18.52	18.21	17.56	12.21	17.34	15.13	18.27	17.47	17.01	17.91	19.22	19.33	18.22	18.26	17.19	18.48	16.15
Pentadecanoic acid	15.76	14.88	15.24	15.29	15.53	14.57	15.20	14.57	15.27		15.29	14.93	14.27	14.94	14.96			14.45		14.19
Erythrose-4-phosphate				12.72										13.41	12.54	12.24		12.49		
Ononitol or similar methoxyinositol	15.25	15.59	14.36	15.30			15.53			13.65		17.19				15.54			17.07	17.29
Gly-Pro		11.62	14.86	15.22	11.76			14.36		15.56	14.01									
Hexadecanol	14.31	14.72	14.93	14.56	13.82	13.83	14.85	14.59	13.60	13.96	15.52	13.47	15.21	15.34	14.45	13.40	14.09	14.53	13.99	16.06
Pantothenic acid	12.32	11.81	11.98			15.24				14.75	14.46	14.44	13.68	17.32	15.17	14.61	15.18	14.63	14.82	13.75
Xanthine	18.04	18.42	17.70	17.77	18.29	17.44	17.97	17.45	16.98	17.97	16.40	17.39	15.03	17.84	13.62	15.81	15.70	15.08	16.32	16.20
Palmitic acid	23.62	23.36	23.17	23.11	22.99	22.73	22.83	22.88	22.86	22.75	23.73	23.09	23.07	23.19	22.93	22.77	22.51	22.62	22.61	22.47
Dopamine/5-Hydroxylysine					13.81										15.45		10.67		14.76	
Myoinositol	25.36	25.16	25.39	25.70	25.12	25.75	25.71	25.22	25.70	25.61	25.58	25.66	25.95	26.59	26.03	26.06	25.88	25.93	25.74	25.68
Ketopentose-5-phosphate	16.78	16.10	15.74	16.82	15.67	15.98	15.16	16.09	16.89	14.92	17.47	17.11	16.77	18.26	17.01	17.37	16.72	16.94	16.16	16.31
C21 Hydrocarbon						15.21	14.90					14.34				15.77	15.53		15.07	14.67
Heptadecanoic acid/Octadecanol	19.03	18.50	18.15	18.61	19.11	17.85	18.18	17.62	17.89	17.82	19.88	17.84	18.07	18.36	18.20	17.59	17.46	17.55	17.76	17.66
C22 hydrocarbon				13.85						13.59	14.80		14.12	13.17	13.65					13.29
Spermidine	13.33	15.74	17.10	17.89	18.69	18.77	19.41	17.61	17.21	19.34	16.71	16.87	16.97	19.00	18.27	16.58	18.20	17.69	17.70	19.20
Linoleic acid			15.38	15.37			13.68	15.08	14.43	14.15			17.35			15.92				16.34
Tryptophan		14.36			11.67	13.96	14.88			13.10										12.71
Oleic acid	22.59	22.53	22.06	22.03	22.25	21.59	22.13	21.69	21.30	21.46	22.63	21.65	21.45	21.87	21.52	21.12	20.97	20.92	21.04	21.73
Stearic acid	24.07	23.89	23.90	23.86	23.56	23.43	23.60	23.48	23.43	23.62	24.17	23.61	23.75	23.89	23.62	23.33	23.42	23.47	23.33	23.16
Fructose-6-phosphate	16.15	18.03	15.84	14.09	16.00	17.18	17.22	17.82	17.91		18.11	21.16	19.35	18.64	17.86	19.96	18.17	19.84	18.03	18.30
Glucose-6-phosphate or similar	17.67	19.51	17.79	15.81	16.87	18.72	18.87	19.85	19.80	13.93	19.58	22.46	20.51	20.17	19.71	21.61	20.05	21.51	19.79	20.19
1-Eicosanol		14.23				11.79	14.27													
Arachidonic acid (also Eicosapentaenoic acid)	21.56	21.40	20.94	21.23	20.99	20.40	20.88	20.97	20.97	20.00	21.58	20.95	20.55	20.88	20.77	20.76	19.83	20.44	20.45	19.79
Purine riboside	15.92	16.38	16.46	17.66	17.40	16.84	17.55	17.52	17.54	17.30	15.95	15.63	16.87	18.83	17.34	16.76	17.22	17.24	17.48	18.06
Myoinositol-2-phosphate	16.25	16.23	16.64	17.06	16.18	17.64	18.76	17.36	17.39	17.50	17.05	17.85	17.69	18.29	17.66	17.79	17.52	17.55	17.59	18.26
Arachidic acid	16.03	16.16	16.17	16.17	17.30	16.15	17.24	15.39	15.50	16.29	17.23	15.83	16.22	16.77	16.28	15.50	16.10	16.03	15.28	17.62
Uridine/pseudouridine	15.96	15.33		15.77	15.47		14.32	15.40	15.82		16.34	17.67	15.60	17.26	15.91	16.39	14.21	15.46	16.13	15.01
O-Benzyltyrosine	14.12			14.16		14.26	13.35		14.34	14.30		14.33	14.42			14.30			14.23	14.75
beta-Monopalmitin	18.19	17.58	17.38	17.70	17.75	17.35	17.44	17.09	17.41	17.21	18.86	16.94	17.25	18.17	17.07	17.22	17.23	17.26	17.17	17.34
Docosahexaenoic acid	21.85	21.23	20.81	20.94	20.87	19.92	19.98	20.69	20.40	20.39	21.93	20.85	20.73	21.18	20.80	20.54	20.43	20.06	20.38	19.43
Inosine	23.24	22.78	22.83	23.11	22.63	22.62	22.45	22.71	22.96	22.68	23.13	23.09	22.71	23.67	22.70	22.66	22.59	22.70	23.03	22.44
alpha-Monopalmitin	21.51	21.30	21.42	21.52	21.69	21.53	21.29	21.57	21.51	21.52	21.87	21.53	21.52	21.57	21.50	21.46	21.40	21.45	21.56	21.51
cis-13-Docosenoic acid		14.77	15.16		15.66	14.86	16.37	14.25		15.39	16.79			16.30	15.23		14.28			16.19
N-Acetylneuraminic acid	17.04	17.19	16.67	16.95	17.41	16.85	17.09	16.87	16.75	16.10	17.84	16.93	16.58	17.56	17.50	16.51	17.11	16.54	16.66	17.10
Sucrose and similar disaccharides		14.21					14.24													
Adenosine	18.93		16.22	20.88	21.20	14.77		17.12	17.94	15.68	18.99	16.72	20.06	19.88	19.66	20.63	19.31	18.01	20.04	15.85
Docosanoic acid	14.48	15.40	14.89	14.12	14.35	15.27	15.80	14.34	13.59	14.89	14.67	14.34	14.47	15.78	15.09	13.95	14.51	14.36		16.12
Disaccharide	13.99	16.71	13.48	14.12			13.63	12.67	13.67	13.76		15.67	14.69	16.80	13.44	14.36		14.21		12.76
Tricosanoic acid	13.96	14.75	14.77	14.50				14.61					11.79		12.90			13.09		
beta-Monostearin	19.67	19.32	19.42	19.52	19.86	19.57	19.22	19.55	19.60	19.47	20.08	19.52	19.44	19.43	19.50	19.43	19.55	19.29	19.56	19.55
Guanosine	16.10		15.44	17.07	13.65	17.25	13.64		13.47	15.25		16.42	15.45	18.40		16.31	16.50	13.16	16.41	16.92
alpha-Monostearin	24.04	23.77	24.17	24.19	24.38	24.23	24.01	24.29	24.21	24.24	24.09	24.23	24.19	24.13	24.20	24.20	24.22	24.11	24.29	24.30
cis-15-Tetracosenoic acid	16.35	15.53	16.48	16.49	16.36	16.86	18.13	16.06	14.46	17.17	14.78	14.91	14.33	17.50	16.27	13.32	15.29	14.72	14.41	17.26
Uridine 5'-monophosphate				14.88									15.99	15.68	16.67					
Melbiose or similar disaccharide	17.21	17.62	17.35	17.32	18.59	16.80		17.37	17.15		18.25	16.18	16.47		17.25	16.40	16.28	16.37	16.92	
Tetracosanoic acid	16.69	16.11	16.24	16.48	15.64	16.45	16.92	16.15	15.66	16.24	16.48	16.02	16.57	17.40	17.23	15.75	16.27	15.85	15.80	17.30
Adenosine-5'-monophosphate				15.11								14.02	17.55	15.24	18.41		16.81	16.49		
5-Cholesten-3-beta-7-alpha-diol							14.41		13.73	14.22	13.84		13.79	15.10	14.22					14.37
alpha-Tocopherol		15.25			15.54						15.03	14.82	14.97	15.10	15.46		14.88		14.88	
Cholesterol	27.53	27.53	27.54	27.59	27.73	27.67	28.09	27.42	27.20	27.69	27.39	27.16	27.23	27.68	27.73	27.18	27.38	27.11	27.14	28.01
5-alpha-Coprostanol or similar oxysterol	17.98	17.80	18.17	18.01	17.51	18.08	18.01			17.60										
Campesterol	18.58	17.92	18.30	17.95	17.64	19.14	17.74	18.78	17.89	18.75	15.17	16.73	17.00		16.68		16.37	14.36	15.61	
beta-Sitosterol	16.75	16.33	16.91	16.73		18.29	16.91	17.69	15.54	17.23		14.16		14.95			14.09		12.84	
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name
C10 hydrocarbon
Decamethyltetrasiloxane
2-Hydroxypyridine
Phenol
Lactic acid
Alanine
C11 hydrocarbon
2-Hydroxybutyric acid
Butyro-1,4-lactam
beta-Hydroxybutyric acid
Lactamide
2-Aminobutanoic acid
O-Methylphosphate
Malonic acid
Valine
C12 hydrocarbon
Urea
Benzoic acid
Ethanolamine
Phosphoric acid
Glycerol
C13 hydrocarbon
Isoleucine/Leucine
Proline
Maleic acid
Glycine
5-(Hydroxymethyl)furfural
Succinic acid
2,3-Dihydroxypyridine
MSTFA artifact
Uracil
Fumaric acid
Serine
6-Methyluracil
Threonic acid/erythronic acid
Threonine
Hydroquinone
Aspartic acid
beta-Alanine
Aminomalonic acid
Nicotinamide
Malic acid
C15 hydrocarbon
Threitol/erythritol
Tris
Hydroxyprolines
gamma-Aminobutyric acid
Erythronic acid/Threonic acid
7H-Purine/Phenylalanine
Creatinine/Cysteine
2-Hydroxyglutaric acid
Phosphoenolpyruvic acid
2-Hydroxybiphenyl
Benzene-1,2,4-triol/hypotaurine
5-Aminovaleric acid
Glutamic acid
Phenylalanine
N-Acetylaspartic acid
Pyrophosphate
Asparagine
Taurine
Aldopentoses
Cysteinesulfinic acid
2-Aminoadipic acid
Pentitols
Ornithine
Putrescine
Dihydroxyacetone phosphate
Orotic acid
Glycerol 1-phosphate
Glutamine
Pentonic acids
O-Phosphocolamine
Gentisic acid
Hypoxanthine
Citric acid/isocitric acid
deuterated Myristic Acid (RTL std)
Dehydroascorbic acid
Myristic acid or Pentadecanol
cis-3,5-Dimethoxycinnamic acid
Fructose or similar ketohexose
Tyramine
Glucose and other aldohexoses
Sedoheptulose or similar sugar
p-Hydroxyphenyllactic acid
C19 hydrocarbon
Lysine
Hexitols
Tyrosine
Ascorbic acid
Pentadecanoic acid
Erythrose-4-phosphate
Ononitol or similar methoxyinositol
Gly-Pro
Hexadecanol
Pantothenic acid
Xanthine
Palmitic acid
Dopamine/5-Hydroxylysine
Myoinositol
Ketopentose-5-phosphate
C21 Hydrocarbon
Heptadecanoic acid/Octadecanol
C22 hydrocarbon
Spermidine
Linoleic acid
Tryptophan
Oleic acid
Stearic acid
Fructose-6-phosphate
Glucose-6-phosphate or similar
1-Eicosanol
Arachidonic acid (also Eicosapentaenoic acid)
Purine riboside
Myoinositol-2-phosphate
Arachidic acid
Uridine/pseudouridine
O-Benzyltyrosine
beta-Monopalmitin
Docosahexaenoic acid
Inosine
alpha-Monopalmitin
cis-13-Docosenoic acid
N-Acetylneuraminic acid
Sucrose and similar disaccharides
Adenosine
Docosanoic acid
Disaccharide
Tricosanoic acid
beta-Monostearin
Guanosine
alpha-Monostearin
cis-15-Tetracosenoic acid
Uridine 5'-monophosphate
Melbiose or similar disaccharide
Tetracosanoic acid
Adenosine-5'-monophosphate
5-Cholesten-3-beta-7-alpha-diol
alpha-Tocopherol
Cholesterol
5-alpha-Coprostanol or similar oxysterol
Campesterol
beta-Sitosterol
METABOLITES_END
#END