#METABOLOMICS WORKBENCH amroilaiwy_20160210_112353 STUDY_ID:ST000350 ANALYSIS_ID:AN000566 PROJECT_ID:PR000279
VERSION             	1
CREATED_ON             	February 22, 2016, 7:46 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 (plasma).
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                	Blood plasma
#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           	-	3RT39	Genotype:WT	
SUBJECT_SAMPLE_FACTORS           	-	41	Genotype:WT	
SUBJECT_SAMPLE_FACTORS           	-	SD2	Genotype:WT	
SUBJECT_SAMPLE_FACTORS           	-	2RT13	Genotype:WT	
SUBJECT_SAMPLE_FACTORS           	-	2RT14	Genotype:WT	
SUBJECT_SAMPLE_FACTORS           	-	2RT15	Genotype:WT	
SUBJECT_SAMPLE_FACTORS           	-	3RT25	Genotype:WT	
SUBJECT_SAMPLE_FACTORS           	-	SD4	Genotype:WT	
SUBJECT_SAMPLE_FACTORS           	-	STRL2	Genotype:WT	
SUBJECT_SAMPLE_FACTORS           	-	SD1	Genotype:WT	
SUBJECT_SAMPLE_FACTORS           	-	31	Genotype:HIP	
SUBJECT_SAMPLE_FACTORS           	-	11	Genotype:HIP	
SUBJECT_SAMPLE_FACTORS           	-	7	Genotype:HIP	
SUBJECT_SAMPLE_FACTORS           	-	25	Genotype:HIP	
SUBJECT_SAMPLE_FACTORS           	-	17	Genotype:HIP	
SUBJECT_SAMPLE_FACTORS           	-	26	Genotype:HIP	
SUBJECT_SAMPLE_FACTORS           	-	36	Genotype:HIP	
SUBJECT_SAMPLE_FACTORS           	-	SRT14	Genotype:HIP	
SUBJECT_SAMPLE_FACTORS           	-	43	Genotype:HIP	
SUBJECT_SAMPLE_FACTORS           	-	24	Genotype:HIP	
#COLLECTION
CO:COLLECTION_SUMMARY            	Plasma was collected then flash frozen in a liquid nitrogen cooled biopress
#TREATMENT
TR:TREATMENT_SUMMARY             	-
#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	3RT39	41	SD2	2RT13	2RT14	2RT15	3RT25	SD4	STRL2	SD1	31	11	7	25	17	26	36	SRT14	43	24
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
Glyoxylic acid	15.89	15.45	15.8		13.89		14.68	13.72	13.79	14.24	14.37	15.33	13.84		14.95	14.26		14.08	14.29	14.01
C10 hydrocarbon	15.16	14.13	14.34	14.03		14.11	14.65		12.83		13.5	13.86	14.91	13.59	14.65		14.47	14.51	14.89	12.52
2-Hydroxypyridine	15.2	14.94	15.15	15.03	15.01	15.2	15.54	16.21	15.97	15.5	14.93	15.64	14.9	15.33	15.35	14.78	15.49	16.24	16.18	15.72
Pyruvic acid	17.8	18.67	17.68	21.73	20.8	20.19	20.53	17.55	17.69	18.04	18.47	17.02	19.48	17.66	16.47	17.76	20.42	17.59	17	17.78
Phenol											13.5	13.93	13.85							
Lactic acid	25.7	25.79	25.72	27.23	26.7	26.95	26.26	25.55	24.99	25.57	26.22	26.82	25.03	25.38	25.36	26.27	27.08	24.68	25.78	26.02
Glycolic acid	17.33	17.43	17	16.57	15.13	15.69	16.51	17.16	16.36	16.42	16.98	17.5	16.03	15.55	16.87		16.72	16.36	16.93	15.78
Alanine	22.63	23.88	22.51	21.35	21.38	21.91	21.95	21.36	21.86	22.49	23.11	22.92	21.86	20.77	22.03	22.45	22.87	21.36	22.73	21.37
C11 hydrocarbon				14.18	13.62	13.73	14.04	13.89	14.67	14.33			14.23	14.02	14.91		15.23	15.29	14.77	14.89
2-Ketovaline	13.94	15.11		15.17	14.83	15.51	15.97	14.55	13.72		15.45	14.75	15.57	15.01	14.47			13.13	15.31	
Acetoacetate	16.11	16.62	15.27					16.89	14.74		18.44	18.91	20.24	18.05	17.7		15.99	16.01	18.91	15.56
2-Hydroxybutyric acid	15.92	16.09	15.05	19.42	17.5	18.19	18.82	16.94	15.65	14.86	20.19	19.42	18.36	17.22	16.95	18.53	18.83	17.13	18.4	19.1
beta-Hydroxybutyric acid	22.18	23.12	21.77	23.64	21.97	23.11	22.28	24.22	21.33	21.18	25.57	26.27	24.96	24.44	23.44	22.74	24.43	22.67	23.9	23.08
2-Aminobutanoic acid	14.26	15.5	14.64	14.62		14.2	14.4	14.61	13.47	14.03	16.71	15.54	16.38		15.06	13.95	15.1	14.83	16.11	14.34
Malonic acid	16.06		15.64	15.36		16.39	15.63	17.02	17.38		17.58	16.84		15.2	16.16	15.8	16.32	16.8	16.06	16.75
C12 hydrocarbon			14.06	13.17					13.93									13.17		
2-Ketoleucine/ketoisoleucine	14.6	16.88	14.27	16.99	16.92	17.56	17.55	16.11	16.54	13.27	17.4	16.4	16.17	15.56	15.26		14.73	15.6	16.12	15.15
Valine	20.57	22.42	21.46	21.01	19.9	20.44	20.68	20.16	21	20.22	22.96	22.56	22.7	20.02	21.42	19.36	20.76	20.31	22.25	20.83
Benzoic acid	16.84	18.14	18.04	16.41	16.17		19.49		14.82	16.43	20.48	21.62		14.26		19.2	19.65		15.87	20.04
gamma-Hydroxybutyric acid/Ethylmalonic acid	25.58	26.3	25.65	24.09	24.16	25.42	24.69	25.99	26.05	25.08	24.5	25.51	25.84	25.96	25.45	25.65	25.79	25.24	25.73	26.04
Urea	25.58	26.3	25.65	24.09	24.16	25.42	24.69	25.99	26.05	25.08	24.5	25.51	25.84	25.96	25.45	25.65	25.79	25.24	25.73	26.04
Ethanolamine	16.88	17.35	17.18	17.6	16.85	18.07	16.69	16.92	16.73	17.34	17.04	17.29	15.84	16.41	16.08	16.46	17.36	15.86	16.79	16.25
Leucine	17.85	21.66	20.71	20.15	18.97	19.7	19.9	19.29	20.7	19.99	22.3	21.78	21.8	19.58	20.42	18.55	20.48	19.7	21.54	20.72
Glycerol	26.07	24.59	25.62	22.5	21.73	21.82	23.54	22.41	22.16	25.64	22.68	21.37	26.01	23.62		24.36	24.99	24.95	22.08	22.62
Phosphoric acid	26.07	25.44	25.4	25.19	25.32	25.2	25.28	25.56	25.13	25.64	26.68	25.73	25.74	24.87	25.76	25.44	24.99	24.95	25.03	24.88
C13 hydrocarbon		16.52	16.67	16.07				16.41	16.61		16.26	16.45	15.82		16.24		16.5	15.91	16.24	16.22
Isoleucine	17.28	21.27	20.19	20.34	19.35	20.18	20.19	19.74	20.6	20.09	21.72	21.53	22	19.87	20.4	17.59	20.24	19.97	21.56	20.41
Proline	17.89	21.86	20.85	19.35	17.84	19.05	19.79	17.79	20.52	19.66	21.43	21.31	20.41	17.9	19.79	18.76	20.83	18.8	21.18	20.13
Glycine	21.56	22.43	21.82	21.5	21.36	21.93	21.58	21.53	21.64	22	22.12	22.51	21.11	21.51	21.85	22.45	21.83	21.25	22.01	21.03
Succinic acid	18.25	17.52	17.94	19.07	17.43	18.71	18.4	17.52	17.96	17.28	18.69	18.53	18.77	16.87	17.34	21.64	20.48	18.26	17.48	19.03
Glyceric acid	17.64	18.39	17.36	15.85	14.83	17.18	15.41	16.77	17.35	19.29	18.19	17.42	16.72	16.84	16.95	17.1	16.65	16.62	17.35	15.62
MSTFA artifact	13.37	15.81	15.99	15.78	15.67	15.86	17.18	16.81	16.95	16.42	14.28	15.37	14.91	15.76	16.5	15.13	15.83	16.63	16.88	16.24
Uracil	15.03	15.39	14.96	16.57	16.6	15.92	15.46	14.51	15.81	14.98	16.67	16.57		15.13		16.89	17.21	15.37	15.41	15.2
Fumaric acid	12.89	15.8	15.81	17.1	16.74	16.09	16.11	16.22	14.5	13.65		15.34	16.59	14.98	13.72	16.95	16.98	14.87	15.46	14.88
Serine	21.21	23.45	22.14	21.11	20.81	21.77	21.47	21.78	21.78	22	22.43	22.18	21.39	21.04	21.77	21.07	21.93	21.69	22.4	20.6
Nonanoic acid	14.32		12.59			12.09	14.71			12.68	14.54									
Pipecolic acid		14.96	15.18	14.58		13.53		12.96	13.56	11.87	14.66	14.75	13.98		13.48		13.18	12.46	14.14	
Threonine	21.69	23.51	22.16	21.52	21.45	22.2	22.15	21.42	22.31	22.26	22.61	22.24	21.75	20.88	21.8	20.97	21.78	21.42	22.5	21.15
Erythrose/Threose			18.34		16.79		14.78	17.31	16.89	15.68		15.38		16.95	15.56	15.5	16.66	17.43	15.65	16.91
Glutaric acid				16							15.47		14.83			13.89				13.3
Diethanolamine				16.41	14.01	15.27		14.31		12.28		13.3								
Hydrocinnamic acid	15.44	17.36	16.66	13.86			15.76	15.89	16.7	15.73	18.06	16.6	16.11	15.72	17.11	16.59	17.51	16.67	16.99	16.1
beta-Alanine	11.64	12.69	12.72	13.43	14.72	14.15	13.78	12.66	14.39	14.44	12.91	13.04	12.26	10.99	14.26	13.33	13.66	13.17	13.89	
N-Acetylleucine			12.98			13.74	13.55		13.41		14.22	14.67						13.05		
Decanoic acid	12.21		13.67				13.57			13.57	13.76		14.61							
Aminomalonic acid	18.76	20.04	18.86	19.84	19.07	19.61	18.52	20.24	19.11	19.04	20.02	20.68	18.09	19.19	18.77	18.46	19.03	17.74	19.37	17.28
Nicotinamide			15.61		15.22			16.29												
Malic acid	18.42	18.8	18.6	19.87	19.76	19.58	18.84	18.8	18.23	17.55	19.93	19.38	19.13	17.35	17.83	21.04	20.6	18.32	17.81	19.89
C15 hydrocarbon	15.34										15.07				14.84					
Threitol/erythritol	16.02	16.67	16.01	16.82	16.58	16.87	17.06	15.05	16.36	16.57	17.89	17.16	16.53	15.85	16.12	17.22	17.3	15.71	16.65	17.36
Salicylic acid			15.21				12.21		13.98		11.64	12.54	14.91		13.51			14.24	16.25	
Methionine	18.2	19.55	18.58	18.6	18.48	19.21	19.06	18.14	19.08	18.7	18.8	19.02	18.67	17.56	18.31	18.3	18.69	18.13	19.89	18.65
Hydroxyprolines	16.95	18.14	17.27	17.54	17.34	18.51	17.1	16.78	17.06	16.92	18.25	18.47	18.26	16.7	17.69	18.39	18.67	17.24	19.4	17.2
Aspartic acid	21.22	21.55	21.08	17.81	19.28	17.74	21.2	21.12	18.95	20	21.88	21.43	20.9	20.59	21.22	20.19	20.39	21.63	21.33	20.69
Erythronic acid	15.5				16.51		16.15	16.5		16.24	16.63	16.61	14.62	15.35	15.12	17.31		15.61	15.77	15.94
Cinnamic acid											19.3	17.7				17.15	17.37			16.5
Creatinine/Cysteine	18.97	18.9	18.05	19.83	20.57	20.18	18.73	17.77	18.02	17.25	18.15	18.64	17.72	17.04	16.86	19.18	19.23	17.46	17.98	18.18
Threonic acid	18.97	17.43	18.18	17.51	15.88	17.87	16.27	18.1	18.53	17.07	18.89	17.82		18.41	18.09	17.04	16.9	17.45	17.59	
N-Methylglutamic acid	16.77	18.15	16.72	17.67	16.51	16.73	16.25	17.36	16.57	16.09	17.67	18.12	17.02	16.77	17	14.04	16.34	16.08	17.96	14.45
alpha Ketoglutaric acid	16.96	17.37	16.11	19.42	20.11	19.29	19.27	17.34	17.81	16.96	18.48	16.75	17.7	17.02	15.72	18.84	19.07	16.15	15.52	18.65
2-Hydroxybiphenyl	18	17.73	17.62	17.87		18.22	18.33	16.59	17.96	18.55		16.05	17.23	16.69	15.76		17.2	17.22	17.39	
2-Isopropylmalic acid	18.93	20.3	19.45	20.53	19.02	19.58	19.13	20.17	19.69	19.58	19.71	19.98	19.16	19.7	19.85		19.68	19.11	20.2	18.38
5-Aminovaleric acid					14.07											14.74				13.85
Glutamic acid	20.01	20.83	20.41	21.29	21.48	21.9	20.97	19.83	20.46	19.98	22.02	21.32	19.4	20.06	19.2	22.51	21	19.92	20.23	21.28
Phenylalanine	19.71	20.85	19.87	20.27	20.05	20.76	20.56	19.67	20.47	20.01	20.88	20.67	19.1	19.35	19.25	19.6	20.26	19.44	20.53	20.21
Lauric acid	15.02	15.45	15.85			13.72		15.45	15.52	14.54	14.84		16.5		14.94		13.83	15.47	15.46	
Pyrophosphate	15.26	13.11	15.51	13.13	15.61	12.8	13.56	13.84	12.71	12.99	11.59	14	13.68		13.16	11.19		13.47	14.02	13.23
Aldopentoses	15.43	15.64	13.99	15.5			15.33	15.13	17.07	15.27	16.77	16.37	15.35	15.45	14.9	16.32	16.5	14.9	15.62	16.19
3-Ureidopropionate							16.2				16.49					16.24				
Asparagine	17.68	19.49	17.91	17.92	18.21	19.03	18.53	18.04	18.74	19.07	18.77	19.19	17.7	17.52	18.41	19.4	18.94	17.98	19.55	18.65
Pentitols	16.49	17.79	17.78	17.15	16.36	15.59	16.33	17.6	16.43	17.78	20.2	20.3	17.97	17.4	17	19.73	19.53	16.66	18.23	17.16
C17 hydrocarbon	16.41	16.47						16.72	16.44	15.8	17.12	17.09	16.49		15.55			16.24	13.34	16.34
Biuret		14.72	13.65			13.37	15.38		13.03	15.54		13.51		14.14	13.84	12.31	14.64	12.47	15.75	
6-Deoxyhexose	16.43	15.37		16.33	15.62	16.25	15.47		15.77	15.4	16.69	16.09	15.68	15.72	15.59	16.32	16.89	14.99	15.71	15.82
3-(3-Hydroxyphenyl)propionic acid													16.2			15.33	13.47			
Aconitic acid						10.96					15.06				13.81					14.03
Dihydroxyacetone phosphate			15.11		14.96					13.96				14.24					14.41	
N-Acetylputrescine			15.37		17.4	16.79	15.41		15.89	16.18			15.55	15.61	15.43	16.07	15.42		16.71	15.14
Glycerol 1-phosphate	15.57	19.03	17.86	18.1	19.93	18.85	19.85	18.08	19.12	19.94	19.14	18.66	18.1	20.03	18.76	18.15	18.94	18.48	19.13	18.48
Glutamine	22.57	23.13	21.83	22.34	22.39	22.83	22.62	22.35	22.83	23.16	23.36	22.91	22.11	21.97	21.74	22.78	22.76	21.61	22.75	22.27
2-Aminopimelic acid		16.61		16.88		16.37	15.78	16.46	15.61			17.09	16.19		16.02	16.26	16.72	16.27	17.2	14.85
Pentonic acids	12.79			13.47	13.56				13.7	14	14.76	14.37	13.96	13.84	13.38	14.42	13.46			14.06
O-Phosphocolamine		14.62	17.75	15.02	17.4	17.65	16.02	16.63	16.34	16.43		15.18	13.99	16.64	16.26		15.99	16.31	16.1	16.85
Gentisic acid				22.38	23.11	22.85	21.82				21.88	22.14				19.56	20.92			21.65
Citric acid/isocitric acid	21.72	21.6	21.61	22.49	22.19	22.18	22.28	21.94	22.13	22.03	22.78	22.89	22.79	22.12	22.29	22.2	22.75	21.96	22.22	23.17
Ornithine	18.99	19.58	19.38	19.99	21.17	20.65	19.37	18.11	19.89	20.14	19.74	19.97	19.48	19.13	19.14	20.14	19.43	19.03	20.92	19.9
Arginine	14.3	15.34	13.88			13.71	14.06	14.88	14.47	14.66	14.5	14.86	14.9	14.61	13.54	14.83	15.53	14.27	13.93	15.18
Pinitol or similar methoxyinositol	14.32												19.34			19.04				
deuterated Myristic Acid (RTL std)	21.67	22	21.98	21.92	21.7	22.13	21.94	22.13	22.13	21.74	21.98	22.05	21.82	21.73	21.28	21.25	21.7	21.95	22.05	21.21
1,5-Anhydroglucitol	21.88	20.96	20.57	21.86	19.92	20.42	20.82	21.31	20.16	21.22	22.78	23.42	21.6	22.59	22.32	22.76	23.03	19.61	22.41	21.71
Hippuric acid							20.81		17.07		21.23	19.8				20.32	19.21			20.23
Myristic acid or Pentadecanol	21.87	20.96	20.57		19.92	20.42	20.82	20.82	20.16	21.09	17.46	17.51	20.47	18.5	18.45	17.63	18.07	18.43	18.48	17.88
Methionine sulfoxide	14	14.39		13.5	12.71	13.59	14.27	14.04	15.95	14.74	16.02	14.57	16.07		14.88	15.46		14.8	16.13	15.28
Fructose or similar ketohexose	18.88	18.2	18.27	17.92	17.39	18.74	18.87	17.8	18.19	19.42	19.57	18.78	19.49	20.04	19.88	19.67	20.59	19.73	19.18	19.59
Allantoin	16.88	17.42	15.93	18.93				17.31	17.37	17.94	20.52	17.77	17.01	17.35	16.93	18.26	18.15	16.19	18.14	17.84
2,7-Anhydrosedoheptulose	25.37	26.79	26.5	25.44	24.73	24.19	24.89	26.81	25.36	24.13	27.51	27.88	26.54	26.58	26.13	27.89	27.87	27.24	27.74	26.04
Glucose and other aldohexoses 1	27.77	26.88	26.5	27.23	26.82	27.36	27.78	27.76	26.78	26.8	27.51	27.88	27.19	27.03	26.83	27.89	27.87	26.84	27.74	27.69
Histidine				16.16		16.09		14.45	16.77	17.66										
Lysine	21.95	22.2	21.25	21.8	21.76	22.17	21.77	21.83	22.46	22.29	21.8	21.57	21.11	21.18	21.4	21.33	21.31	21.14	21.12	20.38
Hexitols 1	26.31	26.88	26.3	25.2	24.73	25.19	25.98	26.26	25.87	26.8	27.33	27.28	27.19	27.03	26.83	27.21	27.37	26.84	27.25	27.28
Methyl palmitate	17.79	17.93	17.87	16.87	15.8	18.89	18.96	17.91	19.19	18.57	18.1	18.06	19.17	18.52	17.73	17.76	17.83	18.12	18.82	18.24
Hexitols 2	16.66	15.53	18.02	16.39	15.43	17.39	17.51	16.69	16.22	16.96	18.12	18.79	17.83	18.95	18.16	19.02	20.27	18.57	18.28	18.94
Hexuronic acid	15.05	14.65	13.2	14.84	14.41	14.72	15.65	14.4	15.66	16.12	16.81	16.13	15.85	15.77	15.46	17.53	16.75	14.29	15.49	16.1
Tyrosine	20.07	19.78	19.27	20.77	20.07	20.62	20.22	20.13	20.86	20.31	20.82	20.37	18.48	20.16	18.99	19.64	20.7	19.69	19.97	20.19
Hexadecanol/Pentadecanoic acid	17.17		17.31		15.76	16.39	15.52	15.36	16.44	16.46		14.63	18.48	17.28		14.14	15.02	16.68	15.82	14.79
Gluconic acid or similar sugar acid	18.66	17.82	17.2	16.69	16.73	16.16	14.14	18.93	16.82	18.25	19.48	19.53	17.53	19.19	17.58	20.18	19.61	17.19	17.5	15.63
Glucose and other aldohexoses 2	26	27.48	26.85	26.1	25.53	25.02	25.78	27.41	26.12	26.97	27.61	27.82	27.22	27.48	27.31	27.76	27.77	27.36	27.61	27.04
5-Hydroxylysine	17.48	18.21	16.21		14.28		17.38	16.92	16.54	17.07	18.28	16.97	17.83	17.19	17.94	16.99	17.48	16.64	17.29	17.57
Palmitoleic acid	20.16	20.88	20.28				19.2	20.11	20.08	21.11			20.56	20.03				19.17	18.96	14.43
Palmitic acid	24.08	24.24	24.29	23.08	23.05	23.63	23.63	23.92	24.11	24.47	22.98	23.61	25.37	24.21	23.42	23.1	23.65	23.99	24.1	23.63
Indole-3-acetamide				16.6	14.77	17.23	16.67		17.56	17.14	19.17	16.82	16.12	17.38	17.23	19.83	19.3	17.28	18.2	19.08
Dopamine/5-Hydroxylysine		12.49		13.64	14.96	14.77			12.01		12.22	13.58								
Myoinositol	21.19	19.87	20.81	21.32	22.08	21.65	20.46	20.61	20.88	21.11	21.12	21.09	20.77	21.39	20.76	20.69	21.19	20.54	21.25	21.31
Uric acid		11.55	13.55	20.29	19.39	18.06	12.81	18.02	16.15	14.5	16.56	14.28	13.11		12.85	20.08	18.41		17.57	17.7
Methyl linolenate	17.64	17.71	17.01	15.61		17.91	18.55	16.74	19.46	19.03	18	17.61	19.87	18.43	17.88	17.94	18.31	17.72	18.94	18.73
Methyl oleate		13.71				15.13	14.88		15.8	16.23	14.94	14.54	17.79	15.39	14.38			15.08	16.31	15.11
Ketopentose-5-phosphate			12.08			13.22				13.75				13.12						
N-Acetyltyrosine				12.7	12.54	12.54														
Methyl stearate	19.42	19.48	19.21	17.91	16.6	20.13	20.11	19.89	20.54	20.42	20	19.55	20.56	20.08	19.4	18.93	19.45	19.87	20.23	19.87
Heptadecanoic acid/Octadecanol	17.5	17.78	18.05	17.59			17.61	17.4	17.93	17.93	17.24	17.64	19.59	18.13		17.84	18.13	17.61	18	18.19
3-Indolelactic acid					11.99					12.04						14.27	15.4			14.54
1-Methyltryptophan		14.68	14.19	12.62			13.72	17.3	15.45	15.31		15.96	15.56	13.22	15.6			17.48	17	14.93
Tryptamine/Norepinephrine		16.71	15.57	16.27	16.35	17.11	15.12	16.5	16.35	16.66	15.55	16.58	17.33	14.72	14.22	14.44	15.11	14.64	14.85	13.43
Linoleic acid	24.51	24.79	24.64	21.83	21.47	22.13	23.09	23.22	24.01	24.94	22.58	22.97	25.57	24.57	23.36	23.05	24.12	23.48	23.82	24.17
Tryptophan	18.52	18.87		20.72	18.8	20.72	19.32	20.46	20.57	19.44	19.72	19.51			18.28	18.4	19.04	19.57	19.62	18.41
Oleic acid	23.13	23.81	23.9	20.44	21.05	21.15	21.73	22.56	22.41	23.69	20.96	22.31	25.04	23.59	22.47	21.23	22.81	22.93	23.31	22.56
Stearic acid	23.5	23.46	23.31	23.28	23.17	23.62	23.6	23.69	23.72	23.51	23.31	23.74	24.7	23.68	23.33	23.39	23.59	23.73	23.77	23.67
Cystine	15.86	17.59		16.93		15.55	13.72	17.43	16.9	16.3	17.85	16.81	16		15.05	18.55	16.97	16.92	16.19	15.74
Glucose-6-phosphate or similar			13.54	14.07	18	14.24		13.33	13.84	15.5	14.09	12.21	15.24				15.15	14.26	14.98	13.72
Nonadecanoic acid	15.35		15.85		16		16.31	15.71	17.2	16.13		16.64	18.18	15.79	15.52	15.15	16.32	15.6	16.56	16.43
Arachidonic acid (also Eicosapentaenoic acid)	22.27	22.77	22.4	22.09	21.97	22.67	22.31	22.68	22.73	22.43	21.93	22.28	22.97	22.6	21.22	21.49	22.19	22.61	22.42	22.05
EDTA	26.45	26.7	27.04	26.4	27.55	25.95	26.48	26.98	26.56	25.9	26.8	27.47	27.02	26.32	26.58	25.65	25.64	27.19	26.77	26.19
N-Acetyltryptophan		12.2		13.72	13.67	16.21	13.52	13.25	15.35	12.79	11.74									
Arachidic acid	16.19	15.99	15.96	14.76	14.61	15.06	16.08		16.08	16.27	15.54	15.5	17.37	16.37	14.64	15.85	16.59	15.28	15.71	16.27
Stearamide		15.33		16.31									15.3						13.82	
Serotonin				16.9	16.13			16.83									15.8			
Uridine/pseudouridine							16.22							16.61	16.15		15.76			
Dioctyl phthalate		13.74		13.55	14.98		14.58			13.6		14.43			12.61	14.11	13.41	13.74	13.61	
beta-Monopalmitin	17.85	18.02	17.79	17.3	17.15	17.82	17.85	17.35	18.32	17.84	17.54	17.79	19	17.66	17.6	17.41	17.93	17.78	17.85	17.91
Docosahexaenoic acid	19.91	20.36	20.27	19.3	18.84	19.65	19.08	19.5	18.74	19.55	18.86	19.51	22.03	20.5	18.42	17.59	19.05	20.15	19.83	18.67
alpha-Monopalmitin	21.46	21.69	21.67	21.33	21.3	21.83	21.78	21.16	21.77	21.57	21.63	21.67	22.71	21.49	21.59	21.49	21.61	21.64	21.44	21.6
Sucrose and similar disaccharides		13.31		13.97	16.57	13.52	12.13		13.09	14.62	13.21	14.67	16.75		13.4	16.08	12.57	14.53	15	14.29
Docosanoic acid	14.22	14.85	15.79			10.81	14.58	11.96	14.74	14.98			16.34	15.13		12.68	15.26		13.41	14.65
Maltose or similar disaccharide	16.76	14.93	20.03				14.68	17.46	14.09	16.25	16.48	17.54	17.98	19.5	18.49	17.4	18.91	18.46	18.69	18.85
beta-Monostearin	19.94	20.07	19.82	19.91	20.05	20.38	20.2	20.05	20.29	19.9	20.11	20.23	20.41	19.92	20.04	20.12	20.26	19.95	20.07	20.18
alpha-Monostearin	24.22	24.21	24.21	24.12	24.15	24.53	24.42	23.96	24.25	24.06	24.12	24.38	24.46	24.11	24.27	24.22	24.27	24.28	24.17	24.16
Disaccharide	15.91	14.28	17				13.65	14.54	12.37	15.79	14.56	15.96	16.54	16.01	15.6	16.27	16.95	15.01	14.59	15.52
Squalene													18.36						13.87	14.13
Tetracosanoic acid	14.7	14	15.16			14.34	15.41	13.47	15.73	14.66	13.83	14.7	16.57	15.73	12.52	13.61	14.91	14.86		14.32
Flavanoid or short-chain cholesterol ester	16.54	16.9	17.4	17.49	17.11	17.45	16.51		17.06	17.42	16.52	17.26	17.91	17.17	16.44	16.4	16.78	17.24	17.37	16.4
gamma-Tocopherol						12.03		12.25	14.39				12.59							
alpha-Tocopherol	17.86	17.5	17.9	18.22	17.17	19.22	17.47	18.82	19.68	18	18.67	18.27	19.55	17.7	17	18.36	18.38	17.65	18.37	18.27
Cholesterol	24.79	24.84	25.24	24.88	24.62	25.26	24.78	25.29	25.64	25.37	24.76	25.25	26.24	24.69	24	24.57	24.52	25.01	24.97	24.43
5-alpha-Coprostanol or similar oxysterol		16.44	16.87	15.93	16.38	16.81		16.33	16.96	17.08		14.94	17.64					17.02		
Campesterol	19.61	20.01	19.52	19.05	18.89	19.72	20.51	19.58	21.05	20.45	20.53	20.21	21.3	19.83	19.25	20.16	19.66	19.27	20.2	20.22
Cholic acid or similar bile acid				20.46	17.63	20.42	17.65		18.78		20.32	17.43	19.97	20.6	19.02	13.89	22.76	20.34	20.52	
Chenodeoxycholic acid				18.96	14.77	18.77			14.76											
beta-Sitosterol	19.55	20.05	19.33	19.47	19.04	19.82	20.78	19.39	21.16	20.66	20.32	19.68	20.61	19.47	18.97	20.06	19.37	18.99	19.62	20.04
Fucosterol		15.4					17.32		17.33	16.8	16.37	15.25	17.11			16.5	15.21		15.52	16.48
Trisaccharide											15.32	11.84	16.68			18.41	13.77			16.08
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name
Glyoxylic acid
C10 hydrocarbon
2-Hydroxypyridine
Pyruvic acid
Phenol
Lactic acid
Glycolic acid
Alanine
C11 hydrocarbon
2-Ketovaline
Acetoacetate
2-Hydroxybutyric acid
beta-Hydroxybutyric acid
2-Aminobutanoic acid
Malonic acid
C12 hydrocarbon
2-Ketoleucine/ketoisoleucine
Valine
Benzoic acid
gamma-Hydroxybutyric acid/Ethylmalonic acid
Urea
Ethanolamine
Leucine
Glycerol
Phosphoric acid
C13 hydrocarbon
Isoleucine
Proline
Glycine
Succinic acid
Glyceric acid
MSTFA artifact
Uracil
Fumaric acid
Serine
Nonanoic acid
Pipecolic acid
Threonine
Erythrose/Threose
Glutaric acid
Diethanolamine
Hydrocinnamic acid
beta-Alanine
N-Acetylleucine
Decanoic acid
Aminomalonic acid
Nicotinamide
Malic acid
C15 hydrocarbon
Threitol/erythritol
Salicylic acid
Methionine
Hydroxyprolines
Aspartic acid
Erythronic acid
Cinnamic acid
Creatinine/Cysteine
Threonic acid
N-Methylglutamic acid
alpha Ketoglutaric acid
2-Hydroxybiphenyl
2-Isopropylmalic acid
5-Aminovaleric acid
Glutamic acid
Phenylalanine
Lauric acid
Pyrophosphate
Aldopentoses
3-Ureidopropionate
Asparagine
Pentitols
C17 hydrocarbon
Biuret
6-Deoxyhexose
3-(3-Hydroxyphenyl)propionic acid
Aconitic acid
Dihydroxyacetone phosphate
N-Acetylputrescine
Glycerol 1-phosphate
Glutamine
2-Aminopimelic acid
Pentonic acids
O-Phosphocolamine
Gentisic acid
Citric acid/isocitric acid
Ornithine
Arginine
Pinitol or similar methoxyinositol
deuterated Myristic Acid (RTL std)
1,5-Anhydroglucitol
Hippuric acid
Myristic acid or Pentadecanol
Methionine sulfoxide
Fructose or similar ketohexose
Allantoin
2,7-Anhydrosedoheptulose
Glucose and other aldohexoses 1
Histidine
Lysine
Hexitols 1
Methyl palmitate
Hexitols 2
Hexuronic acid
Tyrosine
Hexadecanol/Pentadecanoic acid
Gluconic acid or similar sugar acid
Glucose and other aldohexoses 2
5-Hydroxylysine
Palmitoleic acid
Palmitic acid
Indole-3-acetamide
Dopamine/5-Hydroxylysine
Myoinositol
Uric acid
Methyl linolenate
Methyl oleate
Ketopentose-5-phosphate
N-Acetyltyrosine
Methyl stearate
Heptadecanoic acid/Octadecanol
3-Indolelactic acid
1-Methyltryptophan
Tryptamine/Norepinephrine
Linoleic acid
Tryptophan
Oleic acid
Stearic acid
Cystine
Glucose-6-phosphate or similar
Nonadecanoic acid
Arachidonic acid (also Eicosapentaenoic acid)
EDTA
N-Acetyltryptophan
Arachidic acid
Stearamide
Serotonin
Uridine/pseudouridine
Dioctyl phthalate
beta-Monopalmitin
Docosahexaenoic acid
alpha-Monopalmitin
Sucrose and similar disaccharides
Docosanoic acid
Maltose or similar disaccharide
beta-Monostearin
alpha-Monostearin
Disaccharide
Squalene
Tetracosanoic acid
Flavanoid or short-chain cholesterol ester
gamma-Tocopherol
alpha-Tocopherol
Cholesterol
5-alpha-Coprostanol or similar oxysterol
Campesterol
Cholic acid or similar bile acid
Chenodeoxycholic acid
beta-Sitosterol
Fucosterol
Trisaccharide
METABOLITES_END
#END