#METABOLOMICS WORKBENCH amroilaiwy_20160210_111644 STUDY_ID:ST000349 ANALYSIS_ID:AN000565 PROJECT_ID:PR000279
VERSION             	1
CREATED_ON             	February 22, 2016, 7:39 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 qualitative 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, monte_willis@med.unc.edu
PR:PHONE                         	210-596-0171
PR:FUNDING_SOURCE                	NIH, Fondation Leducq
#STUDY
ST:STUDY_TITLE                   	Metabolomic analysis on samples from rats expressing human amylin (hepatic
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: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                	Hepatic 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           	-	CTRL2	Genotype:WT	
SUBJECT_SAMPLE_FACTORS           	-	SD4	Genotype:WT	
SUBJECT_SAMPLE_FACTORS           	-	2RT33	Genotype:WT	
SUBJECT_SAMPLE_FACTORS           	-	3RT25	Genotype:WT	
SUBJECT_SAMPLE_FACTORS           	-	3RT30	Genotype:WT	
SUBJECT_SAMPLE_FACTORS           	-	SD1	Genotype:WT	
SUBJECT_SAMPLE_FACTORS           	-	SD2	Genotype:WT	
SUBJECT_SAMPLE_FACTORS           	-	2RT32	Genotype:WT	
SUBJECT_SAMPLE_FACTORS           	-	14	Genotype:WT	
SUBJECT_SAMPLE_FACTORS           	-	3RT39	Genotype:WT	
SUBJECT_SAMPLE_FACTORS           	-	33	Genotype:HIP	
SUBJECT_SAMPLE_FACTORS           	-	34	Genotype:HIP	
SUBJECT_SAMPLE_FACTORS           	-	48	Genotype:HIP	
SUBJECT_SAMPLE_FACTORS           	-	15	Genotype:HIP	
SUBJECT_SAMPLE_FACTORS           	-	46	Genotype:HIP	
SUBJECT_SAMPLE_FACTORS           	-	23	Genotype:HIP	
SUBJECT_SAMPLE_FACTORS           	-	18	Genotype:HIP	
SUBJECT_SAMPLE_FACTORS           	-	22	Genotype:HIP	
SUBJECT_SAMPLE_FACTORS           	-	10	Genotype:HIP	
SUBJECT_SAMPLE_FACTORS           	-	32	Genotype:HIP	
#COLLECTION
CO:COLLECTION_SUMMARY            	Hepatic tissue was harvested amd then flash frozen in a liquid nitrogen cooled
CO:COLLECTION_SUMMARY            	biopress
#TREATMENT
TR:TREATMENT_SUMMARY             	Fraction of hepatic 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	CTRL2	SD4	2RT33	3RT25	3RT30	SD1	SD2	2RT32	14	3RT39	33	34	48	15	46	23	18	22	10	32
Factors	Genotype:WT	Genotype:WT	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	Genotype:HIP	Genotype:HIP
Decamethyltetrasiloxane	14.05	13.39	11.9	16.14	13.45	14.09	14.69	14.12	14.48	14.17	13.62	13.78	14.03	13.59	13.69	13.95		14.33	13.67	13.76
2-Hydroxypyridine	15.35	15.19	15.43	14.79	14.89	15.14	15.18	15.02	15.23	15.45	15.58	14.93	15.26	15.22	14.39	15.11	16.28	14.96	15.32	15.19
Pyruvic acid	14.68	13.62	13.85	13.28	14.22	14.28	13.96	14.33	14.71	14.53	13.99			14.03	13.38	12.08				
Phenol	14.6	14.28	14.38	14.64	14.21	13.92	13.27	14.02	14.06		13.56			13.83		14.04				
Lactic acid	24.11	23.85	23.15	23.62	23.11	23.78	23.49	22.87	23.88	24.08	23.02	22.67	22.24	23.73	22.46	22.22	22.26	22.68	22.26	23.04
C10 hydrocarbon					14.53	14.6	16.07	15.28			14.83	15.08	15.25			16.72	15.18	15.85	16.26	
Alanine	20.45	20.48	20.04	19.28	20.75	20.54	18.12	19.9	21.38	20.97	18.21	19.51	19.36	20.73	19.25	19.29	19.28	18.48	18.14	19.83
C11 hydrocarbon	14.43	14.14	14.31	14.23	14.11	14.64	14.85	14.48		14.11	14.6	13.71	14.63	14.03	14.59	14.31	14.23	14.45	14.32	13.64
2-Hydroxybutyric acid	15.49	14.65	15.97	15.95	15.17	15.28	15.02	15.49	14.53	15.14	16.43	16.9	17.02	17.64	17.15	17.99	17.77	16.32	17.49	16.36
beta-Hydroxybutyric acid	18.89	20.23	19.42	19.1	18.59	18.89	20.02	19.67	19.7	19.37	22.34	21.21	22.5	20.03	21.42	22.65	22.22	21.75	21.78	20.87
2-Aminobutanoic acid		12.02	13.55	12.66	12.3	11.67		12.43			14.01	12.81	13.73	14.84	12.8	14.51	14.04	13.8	12.16	12.94
O-Methylphosphate	19.58	20.18	20	19.58	19.95	19.55	20.04	20.15	20.76	20.22	19.75	19.76	20.25	20.56	20.08	20.42	19.93	20.09	19.99	20.38
Malonic acid	17.01	17.01	17.47	17.81	16.8	17.31	17.61	16.7	17.63	17.31	16.91	16.73	17.82	17.57	17.11	17.65	16.88	17.77	17.02	17.5
Valine	17.93	18.46	18.48	18.44	18.98	19.15	17.62	18.2	19.08	18.98	19.25	19.33	19.21	19.33	19.35	19.77	19.09	18.68	18.26	18.94
C12 hydrocarbon	13.46	13.04	13.32	13.57	13.29	12.82	13.66	13.25	13.27	13.43	12.65			13.39		13.68	12.88	12.96	13.62	
Urea	22.78	22.45	22.39	22.36	22.31	22.78	22.49	22.26	22.84	22.88	23.21	23.7	23.7	24.26	24.16	23.66	22.97	23.82	23.3	23.95
Benzoic acid	16.44	16.26	16.51	16.65	16.65	16.22	16.36	16.75	16.08	16.33	16.31	16.41	16.36	16.21	16.28	16.48	16.53	16.36	16.24	15.83
Ethanolamine	17.9	18.16	18.68	17.46	18.03	17.71	17.87	19.27	18.72	18.68	17.48	16.14	18.73	17.27	18.37	19.06	17.45	16.69	16.28	18.27
Pipecolic acid														15.58	15.22					14.56
Phosphoric acid	25.31	25.81	25.69	25.51	25.57	25.56	25.79	25.52	26.12	26.1	25.03	25.42	25.81	26.05	25.8	25.85	25.51	25.46	25.44	25.93
Glycerol	20.31	21.23	20.74	22.08	22.01	20.86	20.89	20.53	22.15	22.03	19.63	20.86	20.68	22.42	21.75	22.32	21.17	20.59	20.8	21.39
C13 hydrocarbon	15.12	15.24	15.47	14.93	15.55	15.62	15.49	15.42	15.31	15.11	14.96	14.77	15.09	15.11	15.1	15.63	15.13	15.43	15.21	15.11
Isoleucine/Leucine	18.42	17.81	18.19		18.24	18.27		19.12	19.91	18.4	18.21	18.75	19.03	18.74	18.67	19.03	18.69	17.54	18.03	18.08
Proline	16.75	15.93	16.71	15.47	16.97	16.45	14.4	16.73	16.74	17.15	15.77	16.64	17.09	17.03	16.36	17.63	16.14	15.54	15.66	16.25
Glycine	21.95	22.18	22.34	21.96	22.08	21.95	21.89	22.24	22.5	22.43	22.62	22.75	23.35	23.08	22.92	23.49	22.66	22.47	22.74	23.27
Succinic acid	18.83	19.9	17.28	17.87	17.36	18.48	20.24	16.55	18.56	18.92		18.41	19.04	19.24	19.18	21.14	18.52	18.57	19.77	18.32
Glyceric acid	15.03	14.38	14.15	14.98	15.26	14.71	15.89	14.77	15.84	16.44										
MSTFA artifact	17.64	17.84	17.44	17.35	17.75	17.52	18.23	17.57	17.83	18.7	16.49	17.79	17.77	17.64	17.51	18.08	18.15	17.85	18.27	18.08
Uracil	15.89	17.12	16.71	14.73	16.92	15.89	17.01	16.93	17.47	16.47	16.7	16.91	17.36	17.61	17.22	18.74	17.97	17.45	17.35	19.12
Fumaric acid	18.74	18.33	18.53	18.38	18.56	18.29	18.93	18.36	19.7	18.85	18.93	19.63	18.77	20.05	19.49	19.42	19.13	19.18	19.75	19.72
Serine	19.36	19.46	20.02	19.03	20.16	19.89	18.85	20.22	20.48	20.45	17.75	17.87	18.63	17.93	17.97	19.24	18.42	16.66	17.62	19.51
Nonanoic acid	12.58		12.05						12.96			12.85	12.91					13.1		
Threonine	19.42	19.35	19.79	19.43	19.9	20.04	19.38	20.04	20.39	20.38	18.04	18.02	19.04	18.62	18.18	19.09	18.32	17.49	17.77	19.58
Hydroquinone or Resorcinol	10.57	13.01			11.05		13.16					12.96		14.82	11.03	12.96	14.21	14.08		13.12
6-Methyluracil		13.88	13.9	13.76	14.56	13.97		15.28	14.33	15.19				14.59		12.08	14.04	12.73		13.32
Methionine	14.72	15.47	15.27	16.19	16.23	16.04	16.11	15.48	16.66			15.72	14.62	15.72	15.18	15.66	14.48	13.93	16.15	15.3
Aspartic acid	19.26	18.93	19.29	19.68	20.03	18.84	18.98	19.49	19.81	19.72	19.26	19.61	19.49	20.7	19.99	19.64	19.18	18.96	19.41	20.42
beta-Alanine	18.1	18.26	18.65	18.32	18.2	18.22	18.27	18.67	19.02	18.89	17.53	17.92	17.83	19.11	17.54	18.55	17.52	17.71	17.63	18.19
Threose/erythrose		13.76					14.05				14.83	14.22	15.54		15.67	16.38	15.62	14.26	14.35	15.51
Aminomalonic acid	18.69	19.01	19.15	18.74	19.45	18.69	19.06	19.16	19.45	19.73	19.56	19.89	20.43	20.07	19.33	20.35	19.52	19.22	20	20.18
Aspartic acid ???	14.62			14.88	14.91		14.87		15.95	15.98	14.38	14.31			15.01			13.95		
Nicotinamide	19.07	19.14	19.08	19.44	19.21	18.72	18.77	19.7	19.53	19.57	18.94	19.25	19.28	19.39	19.44	19.7	19.11	19.04	19.2	19.47
Malic acid	21.97	21.97	22.08	21.74	21.91	21.61	21.97	21.51	22.83	22.27	22.16	22.61	21.8	23.38	22.65	22.4	22.22	22.12	22.53	22.56
C15 hydrocarbon	15.74	15.61	15.66	15.5	15.89	15.74	15.55	15.73	15.64	15.9	15.68	15.8	15.5	15.81	15.9	15.96	15.92	15.93	15.84	15.8
Threitol/erythritol	14.64	15.07	13.66			13.26	14.5		16.02	14.45	13.37	13.63	14.8	14.97	14.74			14.19		14.16
Salicylic acid													12.66	12.49	12.91	12.05	13.16		11.4	
Glutamic acid	21.97	22.2	22.26	22.54	21.91	22.03	22.17	21.98	21.89	22.12	21.02	21.5	21.81	21.53	21.25	22.06	21.69	21.65	21.7	22.49
Hydroxyprolines					14.17		13.95		13.65	14.12	15.18	15.67	15.07	16.34	15.28	16.01	15.06	15.34	15.26	14.92
Erythronic acid		13.65		14.9	14.63	13.16	13.51		14.67	14.01	13.93	13.95	14.42	14.73	13.35	13.61	13.23		14.31	14.09
Hexadecamethylheptasiloxane			13.5	13.16	12.01			12.84												
7H-Purine/Phenylalanine	16.16	16.88	16.21	17.1	17.34	17.03	16.79	16.58	17.56	17.2	13.51	14.52	15.49	15.94	15.52	15.63	15.4	14.2	15.02	16.13
Cysteine/Creatinine	17.85	17.1	18.1	17.55	17.48	17.56	17.48	17.42	18.04	17.63	17.59	20.51	19.71	20.4	18.81	20.41	17.98	19.68	19.38	19.87
Threonic acid		14.34	13.32			12.76		13.65	12.83	13	13.82				12.35		13.14		11.7	
2-Hydroxyglutaric acid		14.89	15.26	14.77	15.21	15.62	15.11	15.46	15.87	15.39										
6-Hydroxynicotinic acid		14.83	12.9			14.47	14.85		13.83	13.28							12.98			13.14
Phosphoenolpyruvic acid	18.21	17.37	17.72	17.14	17.51	17.65	16.48	17.99	17.14	18.49	16.33	13.16	14.62	17.2	16.68	14.21	15.63	14.03		15.82
2-Hydroxybiphenyl	18.93	18.81				19.02	19.27	18.76					19.59	19.87	17.51	18.17	18.7		17.34	19.92
Hypotaurine	19.36	18.26	18.85	20.3	19.16	19.72	18.93	18.78	20.26	19.58	16.35	16.11	17.1	18.62	18.28	17.14	16.91	16.28	16.18	19.18
Phenylalanine	18.44	18.98	18.81	18.81	19.26	19.16	18.83	18.95	19.53	18.99	16.98	17.53	18.55	17.97	17.87	18.36	18.02	17.15	17.4	18.33
5-Aminovaleric acid											14.17	14.09	13.84		14.03	14.6	14.09	13.14		
N-Acetylaspartic acid	17.43	16.38	15.13	15.68	15.83	14.53	15.23	15.16		13.47	15.01	15.39	13.83	15.7	14.31	14.78		14.17		16.32
trans,trans-Muconic acid	15.1	17.03	16.09	15.46	16.03	16.49	15.6	16.24	17.22	16.27	15.48				15.92	15.96	13.29			
Pyrophosphate	15.05	16.15	16	15.86	15.87	14.6	14.73	15.13	15.75	16.05	14.97	15.22	15.78	16.18	15.79	16.04	16.15	14.7	14.03	15.54
Taurine				15.99	13.67	18.66	18.05		16.83								12.28			15.05
Aldopentoses	20.52	21.95	21.35	20.94	21.37	20.86	21.55	21.28	21.98	21.85	22.22	21.94	22.68	21.64	22.72	23.2	22.39	21.78	22.17	21.95
Cysteinesulfinic acid	12.62				13.85			14.32			19.22	18.89	19.36	19.35	19.08	19.21	18.56	18.36	18.7	18.29
Octadecamethyloctasiloxane	14.46	14.02	14.9	14.41	14.22	14.04	14.36	14.4	13.76	14.66			14.27	15.08		14.84	14.17	14.34	14.06	
2-Aminoadipic acid	19.52	19.75	19.52	19.34	19.25	18.91	19.23	19.46	18.73	19.47	18.95	14.3	19.13	17.48	19.39	19.13	19.15	19.09	18.71	18.82
N-Methylglutamic acid	13.26			13.81				13.85				14.3	14.43	17.48		13.33		13.55		14.03
Pentitols	17.72	18.59	18.02	18.12	18.3	18.17	18.37	17.58	18.83	18.95	18.53	18.14	18.14	18.13	18.95	19.7	18.23	17.67	17.71	17.37
Glycerol 1-phosphate	24.19	23.75	24.49	25.24	24.78	23.14	23.69	24.57	23.78	24.21	22.6	22.69	23.76	24.3	23.32	23.34	22.1	22.6	22.5	23.97
Glutamine	20.74	15.76			19.03			21.82	15.79	18.24	21.58	22.14	21.64	18.45	21.34	19.7	18.64	21.63	21.09	20.76
2-Phosphoglyceric acid	16.51	15.17				15.54	13.84		15.15	16.54	14.27				12.93					
Pentonic acids	13.05		12.65	12.63	12.52			12.32	12.7	13.46		14.29	13.59	13.58	13.22	13.83	12.77	13.56	12.96	12.96
N-Acetylglutamic acid											14.99		15.82	17.36			15.85			
O-Phosphocolamine	18.69	19.18	19.24	19.34	18.98	18.79	19.29	19.47	19.44	19.86	18.61	18.7	19.36	20.65	19.11	19.6	19.12	19.34	18.89	21.29
Gentisic acid	17.17	16.98	17.69	17.14		16.69	16.78		16.85	17.13	15.97		17	17.24	17.25	17.33	17.14	16.69	17.02	
Hypoxanthine	19.84	20.88	20.62	19.85	20.25	20.94	20.57	20.29	21.84	20.79	20.58	20.98	21.49	20.48	21.71	21.64	21.06	20.66	20.83	20.87
Epinephrine												20.08	17.82	17.69						
Cysteinylglycine				13.33	15.23													15.65		
Ornithine	19.83	18.61	19.17	18.65	20.2	19.28	18.94	20.35	20	19.65	20.29	21.05	20.64	21.65	20.94	21.06	19.08	20.19	20.41	19.79
5,6 - Dimethylbenzimidazole	18.01		16.74	16.9	14.99			15.76		16.09				17.38				16.96	16.07	16.44
deuterated Myristic Acid (RTL std)	22.16	22.24	22.22	22.18	22.31	22.01	22.18	22.21	22.14	22.3	22.03	22.14	22.15	22.36	22.14	22.27	22.13	22.07	22.14	22.18
Dehydroascorbic acid	20.94	21.4	21.47	20.49	20.77	20.61	20.93	20.8	21.5	21.56	18.35	19.15	18.2	19.66	18.43	18.37	18.78	19.42	18.84	19.35
Eicosamethylnonasiloxane				14.07									13.97		13.87		12.85	14.53	14.21	
Myristic acid or Pentadecanol	17.31	17.55	17.67	17.53	17.78	17.28	17.61	17.26	17.31	18.3	17.63	17.52	17.6	17.75	17.97	17.92	17.38	17.73	17.6	17.57
Methionine sulfoxide											15.11	17.31							16.51	
3,5-Dimethoxycinnamic acid			13.69		13.85	14.12		13.5	14.55						14.56	14.92	14.06			14
Fructose or similar ketohexose	18.33	18.47	18.34	18.35	18.53	18.46	18.86	17.67	19.48	19.39	17.45	15.05	16.53	18.22	18.12	17.92	16.47	13.51		16.93
Allantoin	14.79		14.14	14.3				14.45		14.19		14.14	12.96	14.88	12.69	12.02				13.48
Glucose and other aldohexoses	27.69	27.77	27.62	27.6	27.5	27.69	27.54	27.36	27.68	27.72	27.42	27.42	26.99	27.89	27.51	27.48	26.99	26.9	26.93	27.4
Histidine								15.75				14.79	15.99					14.91	13.12	
Lysine	19.61	18.01	19.52	18.71	20.73	19.72	18.14	20.8	20.12	20.16	20.01	20.23	20.39	20.71	20.2	20.26	19.57	19.91	19.94	20.98
Hexuronic acid	14.94	15.88	17.14	17.46	17.09	16.97	15.99	17.88	16.51	15.75	18.41	18.8	18.52	17.9	17.74	17.66	17.75	18.68	18.39	16.39
Tyrosine	17.09	16.11	17.71	17.4	19.15	17.88	16.68	18.62	18.09	18.45	18.34	18.69	19.19	18.62	18.13	18.4	17.87	18.2	18.29	18.33
Pentadecanoic acid	15.89	16.55	16.55	16.43	16.7	16.54	16.81	16.23	16.64	16.85		16.11	15.8		16.54			15.84	16.25	15.84
Sedoheptulose or similar sugar	21.1	21.33	20.9	20.87	20.62	21.13	21.53	20.61	21.69	21.38	20.75	20.65	20.25	21.6	20.89	20.75	20.09	19.98	20.01	20.64
Gluconic acid or similar sugar acid	21.11	21.98	20.46	19.83	20.04	21.27	21.17	20.62	22.23	22.6	19.37	20.27	20.24	20.4	20.17	20.58	20.22	20.2	20.63	19.7
Pantothenic acid	15.07	16.73	15.22	16.18	16.63	15.97		15.81	16.88	16.88	15.38	15.71	17.46	16.88	16.5	16.61	16.2	14.69	14.59	16.82
Xanthine	20.54	20.87	20.83	20.48	21.05	21.09	20.24	20.6	21.74	21.62	20.21	19.88	20.6	18.54	20.27	20.57	20.15	19.53	19.53	20.81
Cytindine-5'-monophosphate												12.75	13.08	13.53	13.25		12.64	13.36	12.68	
Palmitoleic acid	18.54	16.5	17.71	18.23	17.9	19.11	17.92	17.11	17.8	17.94						15.33			15.23	
5-Hydroxylysine	13.44	14.28		14.25	14.45	14.63	14.48	13.89	14.76	14.8	11.78		13.63		13.3	13.9	13.1			12.98
Palmitic acid	23.86	24.13	23.61	23.88	23.86	24.36	24.26	23.78	24.11	24.28	23.31	23.14	23.5	23.59	23.49	23.56	23.49	23.3	23.36	23.45
Hexosamine	16.78	19.01	17.17	17.23	16.48	18.61	18.35	17.95	18.02	18.92	17.1	16.73	17.26	18.61	17.51	18.42	16.88	17.99	17.54	19.02
Myoinositol	22.03	21.98	22.03	21.92	21.83	21.88	22.11	21.89	22.07	22.19	22.15	22.15	22.14	22.92	22.24	22.44	22	22.24	21.84	22.94
Uric acid	16.35	14.14	14.3	15.68	15.86	15.41	14.72	15.47	14.09	16.72			14.45	15.08	13.04	13.01		13.72		16.19
Ketopentose-5-phosphate	16.54	15.62	16.58	16.81	15.16	15.06	14.27	16.25	14.3	15.94	15.17	15.69	17.15	17.29	16.26	16.07	16.25	17.33	16.44	16.85
Normetanephrine		13.43					12.56		13.23					12.62		12.46				
Heptadecanoic acid/Octadecanol	18.01	18.4	18.2	18.12	17.95	18.22	18.6	18.27	18.33	18.41	18.41	18.42	18.71	18.83	18.62	18.66	18.59	18.66	18.71	18.57
N1-Methyltryptamine												12.54	12.82		12.91	11.93	12.98	13.87		
Glutathione (reduced)	16.44	15.28	15.93		14.27		16.35	15.61	14.7	14.31				14.2						
C22 hydrocarbon										13.85			12.97	13.55						
Phytol													13.49	12.14	14.03	13.19	13.38	12.6	12.02	12.94
Spermidine	19.51	18.5	19.28	18.91	18.94	19.23	19.36	19.34	19.15	19.4	19.56	20.85	19.42	20.29	19.95	20.24	19.79	20	20.77	21.27
3-Indolelactic acid/tryptophan			15.46	15.34	15.56	16.12	15.66	15.52	16.13	15.88			13.14				14.1		13.5	14.78
Linoleic acid	20.63	21.79	20.53	21.28	21.16	21.52	21.64	20.65	22.44	22.47	20.07	20.95	20.83	20.5	21.23	21.64	21.13	21.13	21.15	20.65
Oleic acid	19.92	21.36	20.33	20.94	21.47	20.85	20.95	20.47	21.56	21.45	20.02	20.81	20.38	20.08	20.97	21.34	21.1	20.88	21.25	19.68
Stearic acid	23.53	23.65	23.74	23.55	23.6	23.68	23.71	23.63	23.65	23.63	23.82	23.76	23.85	24.15	23.7	23.8	24.09	23.81	23.78	23.77
Cystine												17.12	19.07		16.67	17.06		16.38	16.33	17.35
Glucose-6-phosphate or similar	20.54	16.85	18.37	19.06	17.35	17.85	17.53	17.37	17.7	18.49	16.62	15.87	14.63	19.61	15.9	15.25	15.11	14.4		18.06
2-Aminoethanethiol/Glycylphenylalanine		13.43						12.97						12.38				12		
1-Eicosanol							14.65			14.78	16.12								15.26	
Arachidonic acid (also Eicosapentaenoic acid)	20.75	21.49	20.94	21.15	21.11	21.09	21.2	20.96	21.99	21.57	19.68	20.76	20.7	21.11	20.47	20.81	20.78	20.65	20.89	20.59
Purine riboside	19.68	20.09	19.97	18.17	20.6	18.89	19.16	20.47	20.5	20.78	19.34	20.1	20.9	19.56	20.56	20.75	19.94	19.94	20.02	20.36
Myoinositol-2-phosphate	17.2	17.89	17.9	17.73	17.3	17.98	17.82	17.32	18.57	18.2	16.67	17.53	16.89	17.3	17.33	17.66	17.82	17.34	17.57	17.04
6-Phosphogluconic acid	16.05	15.92	14.81	14.92	17.3	18.96	17.17	13.14	15.97	16.48	16.67		16.89	16.21	17.33	17.66	17.82	17.34		15.97
Arachidic acid	15.23	14.22	13.18	17.07	17.05	15.25	14.92	15.16	15.16	16.6	15.59	16.33	16.98	15.73	16.14	15.79	15.76	16.34	16.01	15.81
Uridine/pseudouridine	20.4	20.78	21.01	21.08	20.26	21.26	21.56	20.62	21.46	20.68	19.02	18.18	18.59	18.92	19.3	19.68	19.75	18.94	18.9	19.24
Neohesperidin or similar flavonone						14.83		13.93	15.8											
beta-Monopalmitin	16.34	15.67	16.57	16.2	15.9	16.45	15.74	15.62	16.46	15.14	16.65	15.5	17.17	16.62	16.83	16.84	17.14	16.62	17.2	
Docosahexaenoic acid	17.88	19.18	19.17	18.7	19.94	18.56	19.5	19.26	20.06	19.35	18.99	20.3	21.08	20.51	20.64	20.64	20.34	20.5	20.43	20.53
Inosine/Adenosine	23.63	23.43	23.69	23.86	23.42	23.09	23.23	23.43	23.09	23.43	23.07	23.56	23.82	23.37	23.7	23.61	23.69	23.75	23.58	23.71
alpha-Monopalmitin	21.51	21.37	21.51	21.33	21.34	21.53	21.4	21.36	21.39	21.46	21.45	21.27	21.23	21.51	21.35	21.52	21.58	21.66	21.47	21.58
N-Acetylneuraminic acid	13.61	13.72	14.8	16	15.99	14.82		15.24	16.39	16.26	15.18	13.89	15.54	16.91	15.17	16.08	14.4	15.86		18.1
Docosanoic acid			10.93			11.1					12.22	12.27		12.84	11.34				11.26	12.46
Phytosphingosine					13.24	13.52		13.23	15.32	14.36										
Xanthosine	18.67	17.16	16.1	19.46	19.29	16.95	17.1	17.5	16.57	18.81	12.86	14.73	14.02			13.82	14.24	14.88	12.56	14.21
beta-Monostearin				17.88							18.93	19.02	19	18.99	18.75	18.89	19.68	19.57	19.07	19.35
Disaccharide	20.88	21.79	21.37	21.64	21.1	22.05	21.52	21.93	22.13	21.47	19.08	16.16	20.7	17.59	18.72	18.43	20.95	18.92	19.63	21.19
Maltose or similar disaccharide	22.63	23.58	23.17	22.74	22.91	23.49	23.53	22.82	24.47	23.9	21.16	19.71	19.33	19.78	21.36	21.82	19.51	18.56	18.84	20.1
alpha-Monostearin	24.08	24.08	24.06	24.01	24.03	23.96	23.97	24.14	23.77	24.05	24.03	24.09	23.94	24.26	24.16	24.31	24.35	24.26	24.29	24.23
Uridine 5'-monophosphate	17.69											19.26		20.42				18.93	18.99	19.09
Squalene		16.38	16.3	16.93	15.72	16.17	16.62	16.02	16.23	17.02	17.7		19.57	20.42	19.71	18.15	17.9		18.99	
Tetracosanoic acid	11.64											12.82		14.45	11.7	12.43				13.8
Isomaltose or similar disaccharide	15.09	15.9	15.55	15.15	15.18	16.13	15.83	15.44	17.19	16.13	15.67	16.14	16.32	17.11	16.52	16.54	15.72	16.14	15.21	16.63
Prunetin or similar isoflavone			12.69											12.78						12.41
Flavanoid or short-chain cholesterol ester		13.68	12.55		12.34				13.39	13.28	15.82	13.9			14.83	13.35	15.8	15.57	13.72	
Adenosine-5'-monophosphate				12.37	14.48				15.62	13.6	14.93	17.69	16.96	18.23	16.42	16.03	15.94	18.03	17.5	16.69
5-Cholesten-3-beta-7-alpha-diol											16.3			13.97			15.84		13.23	
alpha-Tocopherol	17.45	17.46	16.61	17.05	16.06	17.11	17.33	16.64	17.01	17.31	15.99	16.68	17.73	16.32	16.87	17.04	16.07	17.12	16.51	16.58
Cholesterol	24.47	24.74	24.61	24.41	24.5	24.53	24.61	24.57	24.88	24.66	24.3	24.38	24.57	24.83	24.41	24.46	24.52	24.75	24.5	24.93
5-alpha-Coprostanol or similar oxysterol				14.4	15.24	14.61	13.96	15.38												
Campesterol	19.1	18.56	18.58	19.7	17.68	19.17	18.67	18.12	19.58	18.87	19.05	19.19	20.03	18.91	19.31	19.46	19.12	20	19.27	19.27
Cholic acid or similar bile acid					16.58						14.97	13.51	18.16	13.49	15.27		15.26	18.54	16.93	12.7
beta-Sitosterol	19.04	18.05	17.73	19.32	17.32	18.6	17.8	17.24	18.88	18.72	18.27	18.27	19.2	18.17	18.49	18.84	18.21	19.02	18.66	18.37
Melezitose	15.37	16.58	17.09		15.63	17.25	17.1	16.25	19.18	19.03										
Trisaccharide	24.16	24.73	24.64	24.23	24.26	24.81	24.9	24.14	25.61	25.41	21.14	19.84	18.05	20.62	21.39	22.45	18.72	17.32	18.04	20.87
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name
Decamethyltetrasiloxane
2-Hydroxypyridine
Pyruvic acid
Phenol
Lactic acid
C10 hydrocarbon
Alanine
C11 hydrocarbon
2-Hydroxybutyric acid
beta-Hydroxybutyric acid
2-Aminobutanoic acid
O-Methylphosphate
Malonic acid
Valine
C12 hydrocarbon
Urea
Benzoic acid
Ethanolamine
Pipecolic acid
Phosphoric acid
Glycerol
C13 hydrocarbon
Isoleucine/Leucine
Proline
Glycine
Succinic acid
Glyceric acid
MSTFA artifact
Uracil
Fumaric acid
Serine
Nonanoic acid
Threonine
Hydroquinone or Resorcinol
6-Methyluracil
Methionine
Aspartic acid
beta-Alanine
Threose/erythrose
Aminomalonic acid
Aspartic acid ???
Nicotinamide
Malic acid
C15 hydrocarbon
Threitol/erythritol
Salicylic acid
Glutamic acid
Hydroxyprolines
Erythronic acid
Hexadecamethylheptasiloxane
7H-Purine/Phenylalanine
Cysteine/Creatinine
Threonic acid
2-Hydroxyglutaric acid
6-Hydroxynicotinic acid
Phosphoenolpyruvic acid
2-Hydroxybiphenyl
Hypotaurine
Phenylalanine
5-Aminovaleric acid
N-Acetylaspartic acid
trans,trans-Muconic acid
Pyrophosphate
Taurine
Aldopentoses
Cysteinesulfinic acid
Octadecamethyloctasiloxane
2-Aminoadipic acid
N-Methylglutamic acid
Pentitols
Glycerol 1-phosphate
Glutamine
2-Phosphoglyceric acid
Pentonic acids
N-Acetylglutamic acid
O-Phosphocolamine
Gentisic acid
Hypoxanthine
Epinephrine
Cysteinylglycine
Ornithine
5,6 - Dimethylbenzimidazole
deuterated Myristic Acid (RTL std)
Dehydroascorbic acid
Eicosamethylnonasiloxane
Myristic acid or Pentadecanol
Methionine sulfoxide
3,5-Dimethoxycinnamic acid
Fructose or similar ketohexose
Allantoin
Glucose and other aldohexoses
Histidine
Lysine
Hexuronic acid
Tyrosine
Pentadecanoic acid
Sedoheptulose or similar sugar
Gluconic acid or similar sugar acid
Pantothenic acid
Xanthine
Cytindine-5'-monophosphate
Palmitoleic acid
5-Hydroxylysine
Palmitic acid
Hexosamine
Myoinositol
Uric acid
Ketopentose-5-phosphate
Normetanephrine
Heptadecanoic acid/Octadecanol
N1-Methyltryptamine
Glutathione (reduced)
C22 hydrocarbon
Phytol
Spermidine
3-Indolelactic acid/tryptophan
Linoleic acid
Oleic acid
Stearic acid
Cystine
Glucose-6-phosphate or similar
2-Aminoethanethiol/Glycylphenylalanine
1-Eicosanol
Arachidonic acid (also Eicosapentaenoic acid)
Purine riboside
Myoinositol-2-phosphate
6-Phosphogluconic acid
Arachidic acid
Uridine/pseudouridine
Neohesperidin or similar flavonone
beta-Monopalmitin
Docosahexaenoic acid
Inosine/Adenosine
alpha-Monopalmitin
N-Acetylneuraminic acid
Docosanoic acid
Phytosphingosine
Xanthosine
beta-Monostearin
Disaccharide
Maltose or similar disaccharide
alpha-Monostearin
Uridine 5'-monophosphate
Squalene
Tetracosanoic acid
Isomaltose or similar disaccharide
Prunetin or similar isoflavone
Flavanoid or short-chain cholesterol ester
Adenosine-5'-monophosphate
5-Cholesten-3-beta-7-alpha-diol
alpha-Tocopherol
Cholesterol
5-alpha-Coprostanol or similar oxysterol
Campesterol
Cholic acid or similar bile acid
beta-Sitosterol
Melezitose
Trisaccharide
METABOLITES_END
#END