#METABOLOMICS WORKBENCH hormel101_20160720_141620_mwtab.txt DATATRACK_ID:682 STUDY_ID:ST000435 ANALYSIS_ID:AN000685 PROJECT_ID:PR000330
VERSION             	1
CREATED_ON             	July 29, 2016, 3:44 pm
#PROJECT
PR:PROJECT_TITLE                 	Impact of Long-Term Poor and Good Glycemic Control on Metabolomics Alterations
PR:PROJECT_TITLE                 	in Type 1 Diabetic People.
PR:PROJECT_TYPE                  	Targeted LC-MS Metabolomics of Amino Acids
PR:PROJECT_SUMMARY               	The objective of the study was to determine whether T1D with good glycemic
PR:PROJECT_SUMMARY               	control have persistent abnormalities of metabolites and pathways that exist in
PR:PROJECT_SUMMARY               	T1D with poor glycemic control.
PR:INSTITUTE                     	Mayo Clinic
PR:DEPARTMENT                    	Endocrinology
PR:LABORATORY                    	Mayo Clinic Metabolomics Resource Core
PR:LAST_NAME                     	Nair
PR:FIRST_NAME                    	Sreekumaran
PR:ADDRESS                       	200 First Street SW, Rochester, MN 55905
PR:EMAIL                         	Nair.K@mayo.edu
PR:PHONE                         	507-285-2415
#STUDY
ST:STUDY_TITLE                   	Quantitative measurements of amino acids in T1D poor control, good control, and
ST:STUDY_TITLE                   	controls.
ST:STUDY_TYPE                    	Quantitative measurements of amino acid
ST:STUDY_SUMMARY                 	The objective of the study was to determine whether T1D with good glycemic
ST:STUDY_SUMMARY                 	control have persistent abnormalities of metabolites and pathways that exist in
ST:STUDY_SUMMARY                 	T1D with poor glycemic control.
ST:INSTITUTE                     	Mayo Clinic
ST:DEPARTMENT                    	Endocrinology
ST:LABORATORY                    	Mayo Clinic Metabolomics Resource Core
ST:LAST_NAME                     	Nair
ST:FIRST_NAME                    	Sreekumaran
ST:ADDRESS                       	200 First Street SW, Rochester, MN 55905
ST:EMAIL                         	Nair.K@mayo.edu
ST:PHONE                         	507-285-2415
#SUBJECT
SU:SUBJECT_TYPE                  	Animal
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	ms3776-1	sample1	treatment:T1D poor glycemic control	
SUBJECT_SAMPLE_FACTORS           	ms3776-3	sample2	treatment:T1D poor glycemic control	
SUBJECT_SAMPLE_FACTORS           	ms3776-4	sample3	treatment:ND	
SUBJECT_SAMPLE_FACTORS           	ms3776-5	sample4	treatment:T1D poor glycemic control	
SUBJECT_SAMPLE_FACTORS           	ms3776-6	sample5	treatment:ND	
SUBJECT_SAMPLE_FACTORS           	ms3776-7	sample6	treatment:T1D poor glycemic control	
SUBJECT_SAMPLE_FACTORS           	ms3776-8	sample7	treatment:ND	
SUBJECT_SAMPLE_FACTORS           	ms3776-9	sample8	treatment:T1D poor glycemic control	
SUBJECT_SAMPLE_FACTORS           	ms3776-10	sample9	treatment:ND	
SUBJECT_SAMPLE_FACTORS           	ms3776-11	sample10	treatment:T1D poor glycemic control	
SUBJECT_SAMPLE_FACTORS           	ms3776-12	sample11	treatment:ND	
SUBJECT_SAMPLE_FACTORS           	ms3776-13	sample12	treatment:T1D poor glycemic control	
SUBJECT_SAMPLE_FACTORS           	ms3776-14	sample13	treatment:ND	
SUBJECT_SAMPLE_FACTORS           	ms3776-15	sample14	treatment:T1D poor glycemic control	
SUBJECT_SAMPLE_FACTORS           	ms3776-16	sample15	treatment:T1D poor glycemic control	
SUBJECT_SAMPLE_FACTORS           	ms3776-18	sample16	treatment:T1D poor glycemic control	
SUBJECT_SAMPLE_FACTORS           	ms3776-19	sample17	treatment:T1D poor glycemic control	
SUBJECT_SAMPLE_FACTORS           	ms3776-20	sample18	treatment:ND	
SUBJECT_SAMPLE_FACTORS           	ms3776-21	sample19	treatment:T1D poor glycemic control	
SUBJECT_SAMPLE_FACTORS           	ms3776-22	sample20	treatment:T1D poor glycemic control	
SUBJECT_SAMPLE_FACTORS           	ms3776-23	sample21	treatment:T1D poor glycemic control	
SUBJECT_SAMPLE_FACTORS           	ms3774-1	sample22	treatment:T1D good glycemic control	
SUBJECT_SAMPLE_FACTORS           	ms3774-2	sample23	treatment:ND	
SUBJECT_SAMPLE_FACTORS           	ms3774-3	sample24	treatment:T1D good glycemic control	
SUBJECT_SAMPLE_FACTORS           	ms3774-4	sample25	treatment:ND	
SUBJECT_SAMPLE_FACTORS           	ms3774-5	sample26	treatment:T1D good glycemic control	
SUBJECT_SAMPLE_FACTORS           	ms3774-6	sample27	treatment:ND	
SUBJECT_SAMPLE_FACTORS           	ms3774-7	sample28	treatment:T1D good glycemic control	
SUBJECT_SAMPLE_FACTORS           	ms3774-8	sample29	treatment:ND	
SUBJECT_SAMPLE_FACTORS           	ms3774-9	sample30	treatment:T1D good glycemic control	
SUBJECT_SAMPLE_FACTORS           	ms3774-10	sample31	treatment:ND	
SUBJECT_SAMPLE_FACTORS           	ms3774-11	sample32	treatment:T1D good glycemic control	
SUBJECT_SAMPLE_FACTORS           	ms3774-12	sample33	treatment:ND	
SUBJECT_SAMPLE_FACTORS           	ms3774-13	sample34	treatment:T1D good glycemic control	
SUBJECT_SAMPLE_FACTORS           	ms3774-14	sample35	treatment:ND	
SUBJECT_SAMPLE_FACTORS           	ms3774-15	sample36	treatment:T1D good glycemic control	
SUBJECT_SAMPLE_FACTORS           	ms3774-16	sample37	treatment:ND	
SUBJECT_SAMPLE_FACTORS           	ms3774-17	sample38	treatment:T1D good glycemic control	
SUBJECT_SAMPLE_FACTORS           	ms3774-18	sample39	treatment:ND	
SUBJECT_SAMPLE_FACTORS           	ms3774-19	sample40	treatment:T1D good glycemic control	
SUBJECT_SAMPLE_FACTORS           	ms3774-20	sample41	treatment:ND	
SUBJECT_SAMPLE_FACTORS           	ms3774-21	sample42	treatment:T1D good glycemic control	
SUBJECT_SAMPLE_FACTORS           	ms3774-22	sample43	treatment:ND	
SUBJECT_SAMPLE_FACTORS           	ms3774-23	sample44	treatment:T1D good glycemic control	
SUBJECT_SAMPLE_FACTORS           	ms3774-24	sample45	treatment:T1D good glycemic control	
SUBJECT_SAMPLE_FACTORS           	ms3774-25	sample46	treatment:ND	
SUBJECT_SAMPLE_FACTORS           	ms3774-26	sample47	treatment:T1D good glycemic control	
SUBJECT_SAMPLE_FACTORS           	ms3774-27	sample48	treatment:T1D good glycemic control	
SUBJECT_SAMPLE_FACTORS           	ms3774-28	sample49	treatment:ND	
#COLLECTION
CO:COLLECTION_SUMMARY            	At 5:00 AM after an overnight fast, baseline blood samples were collected from
CO:COLLECTION_SUMMARY            	study participants. Plasma samples were stored at 80°C until analysis.
CO:SAMPLE_TYPE                   	Blood. Plasma was isolated for MS analysis.
#TREATMENT
TR:TREATMENT_SUMMARY             	Participants were admitted to the Clinical Research Unit at St Mary’s Hospital
TR:TREATMENT_SUMMARY             	(Rochester, Minnesota) the evening before the study and spent overnight in the
TR:TREATMENT_SUMMARY             	Clinical Research Unit. The participants were given a standard meal on the
TR:TREATMENT_SUMMARY             	evening of the admission after which they fasted overnight. Participants with
TR:TREATMENT_SUMMARY             	T1D were treated with insulin as per their usual individual programs. At 5:00 AM
TR:TREATMENT_SUMMARY             	after an overnight fast, baseline blood samples were collected from study
TR:TREATMENT_SUMMARY             	participants. Plasma samples were stored at 80°C until analysis.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Plasma quality-control samples used in the study were prepared from pooled
SP:SAMPLEPREP_SUMMARY            	plasma spiked with a selection of metabolites to mimic elevated levels of
SP:SAMPLEPREP_SUMMARY            	metabolites during I− (insulin withdrawn) condition. Plasma was spiked with a
SP:SAMPLEPREP_SUMMARY            	standard mixture (3:1 ratio of plasma to spiking solution) containing 100 μg/mL
SP:SAMPLEPREP_SUMMARY            	niacin, hypoxanthine, leucine, isoleucine, phenylalanine, tryptophan, citric
SP:SAMPLEPREP_SUMMARY            	acid, glucose, hippuric acid, and taurocholic acid dissolved in 1:1
SP:SAMPLEPREP_SUMMARY            	acetonitrile/water. All plasma samples (200 μL) were thawed on ice at 4°C
SP:SAMPLEPREP_SUMMARY            	followed by deproteinization with methanol (1:4 ratio of plasma to methanol) and
SP:SAMPLEPREP_SUMMARY            	vortexed for 10 s, followed by incubation at −20°C for 2 h. The samples were
SP:SAMPLEPREP_SUMMARY            	then centrifuged at 15,871g for 30 min at 4°C. The supernatants were
SP:SAMPLEPREP_SUMMARY            	lyophilized (Savant, Holbrook, NY) and stored at −20°C prior to analysis. The
SP:SAMPLEPREP_SUMMARY            	samples were reconstituted in 50% H2O/acetonitrile and passed through a Microcon
SP:SAMPLEPREP_SUMMARY            	YM3 filter (Millipore Corporation). The supernatants were transferred to
SP:SAMPLEPREP_SUMMARY            	analytical vials, stored in the autosampler at 4°C, and analyzed within 48 h of
SP:SAMPLEPREP_SUMMARY            	reconstitution in buffer.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Plasma samples and amino acid calibration standards were prepared with MassTrak
CH:CHROMATOGRAPHY_SUMMARY        	Amino Acid Analysis Solution (AAA) kit from Waters according to instructions
CH:CHROMATOGRAPHY_SUMMARY        	with slight modifications for detection on a mass spectrometer. A 10 point
CH:CHROMATOGRAPHY_SUMMARY        	standard concentration curve was made from the calibration standard solution to
CH:CHROMATOGRAPHY_SUMMARY        	calculate amino acid concentrations in plasma samples. A solution containing
CH:CHROMATOGRAPHY_SUMMARY        	U-13C4-L-aspartic acid, U-13C3-L-alanine, U-13C4-L-threonine, U-13C5-L-proline,
CH:CHROMATOGRAPHY_SUMMARY        	U-13C5-L-valine, U-13C6-leucine, U-13C6-phenylalanine all from Cambridge Isotope
CH:CHROMATOGRAPHY_SUMMARY        	Laboratories, 13C6-tyrosine from Isotec, L-arginine (15N2, 2H2) from MassTrace,
CH:CHROMATOGRAPHY_SUMMARY        	norvaline from Sigma dissolved in 0.01N HCl was used as the internal standard
CH:CHROMATOGRAPHY_SUMMARY        	solution. Frozen plasma samples were thawed, spiked with internal standard then
CH:CHROMATOGRAPHY_SUMMARY        	deproteinized with cold MeOH followed by centrifugation at 10,000 g for 5
CH:CHROMATOGRAPHY_SUMMARY        	minutes prior to derivatization according to MassTrak instructions. The amino
CH:CHROMATOGRAPHY_SUMMARY        	acid derivatizing reagent used was 6-aminoquinolyl-N-hydroxysuccinimidyl
CH:CHROMATOGRAPHY_SUMMARY        	carbamate. High resolution separation was done using an Acquity UPLC system,
CH:CHROMATOGRAPHY_SUMMARY        	injecting 1 µl of derviatized solution, with a UPLC BEH C18 1.7 micron 2.1×150
CH:CHROMATOGRAPHY_SUMMARY        	mm column from Waters. Column flow was set to 400 µl/min with a gradient from
CH:CHROMATOGRAPHY_SUMMARY        	99.9%A to 98%B where buffer A is 1% acetonitrile in 0.1% formic acid and buffer
CH:CHROMATOGRAPHY_SUMMARY        	B is 100% acetonitrile. A column temp of 43 degrees Celsius and a sample tray
CH:CHROMATOGRAPHY_SUMMARY        	temp of 6% Celsius. Mass detection was completed on a TSQ Ultra Quantum from
CH:CHROMATOGRAPHY_SUMMARY        	Thermo Finnigan running in ESI positive mode. A scan width of 0.002, scan time
CH:CHROMATOGRAPHY_SUMMARY        	of 0.04 seconds per transition mass, collision energy of 25, collision gas
CH:CHROMATOGRAPHY_SUMMARY        	pressure of 1.5 mTorr, tube lens value set to 90, monitoring a signature ion of
CH:CHROMATOGRAPHY_SUMMARY        	the derivitized amines at m/z 171.04 by selected reaction monitoring.
CH:CHROMATOGRAPHY_TYPE           	UPLC
CH:INSTRUMENT_NAME               	Thermo TSQ Quantum Ultra
CH:COLUMN_NAME                   	None
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Thermo Quantum Ultra
MS:INSTRUMENT_TYPE               	Triple quadrupole
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	micromolar
MS_METABOLITE_DATA_START
Samples	sample1	sample2	sample3	sample4	sample5	sample6	sample7	sample8	sample9	sample10	sample11	sample12	sample13	sample14	sample15	sample16	sample17	sample18	sample19	sample20	sample21	sample22	sample23	sample24	sample25	sample26	sample27	sample28	sample29	sample30	sample31	sample32	sample33	sample34	sample35	sample36	sample37	sample38	sample39	sample40	sample41	sample42	sample43	sample44	sample45	sample46	sample47	sample48	sample49
Factors	treatment:T1D poor glycemic control	treatment:T1D poor glycemic control	treatment:ND	treatment:T1D poor glycemic control	treatment:ND	treatment:T1D poor glycemic control	treatment:ND	treatment:T1D poor glycemic control	treatment:ND	treatment:T1D poor glycemic control	treatment:ND	treatment:T1D poor glycemic control	treatment:ND	treatment:T1D poor glycemic control	treatment:T1D poor glycemic control	treatment:T1D poor glycemic control	treatment:T1D poor glycemic control	treatment:ND	treatment:T1D poor glycemic control	treatment:T1D poor glycemic control	treatment:T1D poor glycemic control	treatment:T1D good glycemic control	treatment:ND	treatment:T1D good glycemic control	treatment:ND	treatment:T1D good glycemic control	treatment:ND	treatment:T1D good glycemic control	treatment:ND	treatment:T1D good glycemic control	treatment:ND	treatment:T1D good glycemic control	treatment:ND	treatment:T1D good glycemic control	treatment:ND	treatment:T1D good glycemic control	treatment:ND	treatment:T1D good glycemic control	treatment:ND	treatment:T1D good glycemic control	treatment:ND	treatment:T1D good glycemic control	treatment:ND	treatment:T1D good glycemic control	treatment:T1D good glycemic control	treatment:ND	treatment:T1D good glycemic control	treatment:T1D good glycemic control	treatment:ND
Ammonia	85.55	52.22	68.3	173.92	65.42	173.7	86.37	70.64	59.14	150.31	128.85	107.38	48.19	170.48	48.35	9.17	26.65	106.95	32.38	86.17	41.22	1.24	13.34	19.34	17.1	26.51	12.99	19.23	46.97	30.93	49.35	24.66	36.88	38.58	40.95	45.07	54.34	31.53	27.85	41.56	27.19	34	41.91	38.91	26.46	44.3	42.07	43.45	43.81
Histidine	84.32	83.88	169.53	115.1	134.11	148.82	127.13	115.88	141	122.35	141.66	101.74	132.02	144.3	88.5	112.6	115.91	113.62	35.91	125.49	76.12	85.09	84.59	89.61	90.35	97.61	87.57	96.46	100.76	95.15	93.18	84.55	88.58	86.71	81.57	105.28	93.54	110.64	73.11	97.6	101.6	81.48	87.12	85.77	70.23	64.95	125.43	95.08	65.71
Hydroxyproline	11.26	15.75	11.25	20.62	15.2	27.71	11.61	32.33	13.67	23.63	20.05	39.42	9.51	20.27	14.52	15.31	17.72	32.44	762.63	35.94	12.26	8.99	13.09	13.89	8.16	28.66	11.43	16.64	19.52	14.61	7.65	25.37	15.2	36.91	13.38	15.66	13.6	18.51	9.3	11.35	15.08	13.71	10.37	12.34	16.5	32.33	17.59	18.46	13.4
X1.Methylhistidine.	2.49	11.66	31.93	12.15	14.04	0	22.6	0	43.67	0	28.39	0	7.66	22.3	20.61	53.25	3.86	0.96	0	25.77	2.67	24.53	2.51	14.63	4.5	20.45	10.26	7.63	33.79	29.11	11.72	23.04	3.5	5.57	6.67	8.95	7.8	48.79	25.6	33.64	43.83	3.9	5.85	22.93	4.18	1.76	21.7	16.73	11.79
X3.Methylhistidine.	0	0.35	0	3.23	0.75	7.14	7.94	0.86	4.46	0	0.66	0	0	4.33	0.77	0	0	4.26	0	1.23	0	9.12	3.17	4.47	1.42	5.19	4.28	2.81	4.21	4.22	2.77	7.28	6.13	6.44	3.47	12.1	6.39	12.24	6.51	6.25	9.83	2.49	3.83	4.73	3.54	4.2	8.11	3.15	6.21
Asparagine	45.28	58.44	75.21	84.4	99.41	135.14	111.28	75.48	100.61	73.05	91.28	70.78	109.87	181.05	73.36	65.95	91.82	78.77	48.43	117.4	73.7	83.16	91.14	92.38	67.49	78.4	85.04	63.66	73.7	85.93	55.17	89.15	74.31	73.66	76.34	92.23	70.96	84.21	82.43	66.68	74.58	68.03	80.83	75.75	63.76	56.23	102.77	91.08	79.59
Phosphoethanolamine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.54	0.16	0.7	0.35	0.87	1.35	0.95	0	1.03	0.97	0.23	0.98	0.79	0	4.07	0.99	0.58	1.54	0.12	1.01	0	1.02	0.65	0.55	0.45	0.99	1.59	0.56
Carnosine	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.13	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Arginine	92.13	55.2	64.94	96.95	51.94	92.28	82.63	67.49	88.44	100.55	67.99	80.44	60.72	98.13	61.72	48.17	74.35	70.85	48.85	92.83	70.31	69.6	50.69	67.15	62.02	64.44	72.53	43.75	71.31	87.96	48.2	86.53	76.26	80.13	86.84	145.26	70.46	74.46	93.84	90.72	63.94	71.14	63.65	52.81	89.37	58.31	138.15	104.9	95.43
Taurine	88.82	42.57	65.89	39.82	47.61	59.13	43.98	75.31	71.84	62.34	58.78	46.74	44.19	81.8	57.81	62.5	39.78	63.11	42.01	51.56	32.15	45.52	27.25	34.57	31.51	54.16	47.04	39.03	43.36	43.85	23.88	48.94	46.14	56.26	37.87	42.61	56.86	56.14	56.37	55.36	63.77	27.74	45.72	37.38	35.08	34.2	68.86	57.61	52.9
Anserine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.29	0	0	0	0	0	0	0	0	0	0	0	0	0
Serine	96.77	138.71	99.97	160.38	88.15	185.11	180.04	170.74	221.04	164.94	169.15	147.61	143.92	330.35	123.38	107.1	138.13	123.39	98.93	243.17	151.91	102.2	86.96	224.12	73.8	174.56	113.21	102.24	139.58	135.87	109.78	146.96	94.08	120.28	124.21	147.78	88.09	148.49	106.72	114.96	135.44	178.63	116.05	139.92	128.81	95.64	172.36	171.3	119.76
Glutamine	1527.06	1528.02	1870.34	2513.4	1879.21	2437.1	2502.77	2150.84	2541.33	1875.5	2583.27	2460.26	2005.55	3476.36	2061.58	1785.91	2543.56	2538.66	1099.56	2855.02	1337.04	1644.36	1657.66	1919.2	1602.03	1898.52	1866.87	1733.77	1852.1	2056.17	1713.53	2023.33	1973.79	2010.68	1980.36	2018.5	1909.44	2080.08	1926.95	2035.02	2021.97	1758.37	1595.77	2025.18	1760.09	1773.74	2328.44	2084.15	1954.31
Ethanolamine	14.86	8.65	16.27	13.09	11.63	24.15	16.57	14.05	18.48	19.89	17	16.6	10.46	28.67	12.07	8.24	11.28	17.39	11.39	17.22	8.22	11.61	8.32	7.68	8.83	11.92	14.36	9.41	10.67	13.15	8.67	11.9	15.79	14.22	13.44	14.54	13.51	13.5	15.04	13.09	12.94	9.12	10.91	10.58	12.85	11.84	17.62	17.2	12.27
Glycine	243.81	333.51	267.42	993.14	206.07	580.94	341.2	404.21	497.1	434.9	381.31	527.54	365.57	907.43	460.06	194.67	362.09	437.97	217.89	638.02	319.89	757.95	165.62	NA	132.81	539.8	410.23	174.64	384.96	420.72	199.77	444.72	333.13	457.47	483.53	401.74	264.52	312.85	266.57	NA	448.84	391.07	292.39	636.32	284.61	262.84	547.05	501.2	342.28
Aspartic.Acid	7.76	6.93	6.91	6.72	6.14	7.11	8.49	7.12	5.87	7.46	5.92	7.92	6.45	8.02	5.94	6.74	6.32	5.94	7.87	6.52	6.36	1.15	0.36	1.68	0.28	0.76	0	0.52	1.72	0	0.6	2.32	0.05	2.15	0.67	2.78	1.79	1.01	0.56	1.18	0.97	2.07	0.37	0.37	3.51	0.85	1.71	0	0.69
Sarcosine	1.01	2.19	1.17	2.16	1.01	1.89	1.22	1.53	1.86	2.05	1.83	1.14	1.5	3.07	1.56	1.62	1.53	2.32	4.22	3.86	2.85	2.94	0.77	1.51	0.59	2.01	1.06	0.77	1.37	1.39	0.86	1.35	1.33	1.72	1.46	2.41	2.07	1.56	1.81	1.2	2.06	1.33	0.97	1.72	1.37	1.79	1.61	1.18	1.3
Citrulline	45.71	39.76	27.9	61.25	22.89	52.56	41.02	32.67	38.88	30.73	32.71	81.77	35.84	35.26	30.95	57.06	54.61	22.48	127.79	70.63	73.74	66.74	22.72	26.03	24.8	30.69	32.44	21.91	34.22	35.79	20.54	47.37	33.33	41.57	30.12	36.72	30.44	58.05	37.85	39.33	37.56	26.73	28.29	17.01	36.19	29.01	52.14	30.16	36.3
Glutamic.Acid	25.5	26.97	15.94	24.57	18.44	32.92	37.03	20.92	23.65	27.95	34.54	22.27	24.97	22.91	10.8	15.14	33.34	29.17	4.69	8.45	9.12	18.11	12.94	19.96	17.2	18.54	7.44	10.62	33.34	9.45	20.08	24.18	22.87	26.46	23.85	41.33	34.15	37.09	32.26	34.95	31.19	25.84	22.09	17.41	25.92	23.92	38.66	11.74	40.31
beta.Alanine.	5.39	6.25	8.27	11.64	3.45	6.65	7.16	5.13	7.58	6.66	7.67	7.34	2.91	7.22	5.82	6.19	3.65	9.61	3.04	1.2	0	2.66	2.88	3.23	2.94	6.32	5.29	2.77	10.99	5.96	7.79	5.38	5.9	6.98	5.77	7.78	7.58	7.37	6.85	5.32	7.17	5.58	4.19	7.71	5.53	11.44	8.61	5.55	6.1
Threonine	93.99	139.96	160.76	161.54	141.07	122.61	183.95	155.68	171.55	109.88	158.17	98.38	261.62	255.59	95.99	155.62	167.17	146.25	124.11	195.99	171.99	116.66	220.93	203.3	191.4	156.34	154.28	164.51	184.8	152.17	98.26	174.12	115.1	166.19	104.57	173.85	129.56	150.11	123.56	103.46	144.21	144.32	161.56	175.1	163.29	148.36	285.2	144.87	165.71
Alanine	221.5	169.11	493.09	471.74	288.69	231.98	275.89	351.63	244.79	355.39	173.43	404.22	350.36	689.65	237.64	165.8	247.84	699.46	483.32	216.31	260.71	334.61	224.17	342.65	320.7	320.86	374.07	235.19	376.13	272.44	163.77	383.03	369.27	614.55	288.46	366.21	529.36	225.99	341.06	438.92	390.76	233.9	269.35	549.95	258.36	266.81	425.75	247.18	463.7
beta.Aminoisobutyric.acid	0	0	0	0	0	0	0	0	0	0.01	0	0	0	0.23	0	0	0	0	0.25	0	0	0.9	0.35	0.31	0.26	0.37	0.29	0.25	0.52	0.26	0.31	0.31	0.35	0.35	0.27	1.87	0.72	0.5	0.46	0.45	0.34	0.28	0.33	0.32	0.23	0.32	0.34	0.23	0.22
alpha.Aminoadipic.acid	0.38	1.45	1.36	1.37	0.7	1.72	1.43	0.77	0.96	0.94	0.77	0.3	0.81	1.73	1.17	1.15	0.9	1.04	0.44	0.8	1	1.43	0.77	1.15	0.6	1.37	0.47	0.65	1.45	0.65	0.65	1.16	0.83	1.07	0.59	3.3	1.74	1.27	1.41	1.02	1.33	0.66	1.03	0.75	0.97	1.37	1.26	0.66	0.99
Proline	63.65	61.5	53.03	87.35	66.7	87.36	72.64	115.68	105.54	120.76	99.56	97.07	82.32	194.11	79.19	73.87	87.51	160.99	193.53	102.33	118.02	255.92	128.88	295.09	149.76	180.97	174.41	128.41	202.52	155.79	70.09	263.14	304.21	262.08	193.09	221.29	352.04	183.99	158	189.93	204.85	406.23	123.3	202.44	169.74	249.54	245.95	256.17	177.44
gamma.Amino.N.butyric.acid	0.01	0.44	0	0.25	0.62	0.49	0.19	0.52	0.34	0.43	0.92	0	0.01	0.36	0.05	0.83	0.95	0.74	0.07	0.26	0	1.5	1.8	1.71	0.57	2.86	1.25	1.47	1.06	1.45	1.14	1.87	1.08	0.76	1.39	2.67	2.01	2.78	2.66	1.44	1.25	2.39	1.6	1.13	2.34	2.12	1.45	1.41	1.27
Hydroxylysine.1	1.03	1.02	1.02	0	0	0	0	1.03	1.01	1.04	0	1.38	0.98	1.92	1.52	1.1	1.11	1.05	1	0.99	0	0.97	0	0	0	0	0	0	0	0	0	0	0	0	0	6.5	0	0	0	0	0	0	0	0	0	0	0	0	0
Hydroxylysine.2	0.16	0.18	0.11	0.23	0.18	0.23	0.14	0.26	0.15	0.13	0.22	0.41	0.14	1.27	0.82	0.3	0.27	0.17	0.78	0.93	0.31	6.09	0.71	0.58	0.39	1.02	0.23	0.35	0.58	0.37	0.27	0.44	0.25	0.55	0.28	12.32	1.52	0.9	0.71	0.59	0.45	0.48	0.28	0.35	0.21	1.06	0.44	0.39	0.26
alpha.Amino.N.butyric.acid	17.14	27.59	24.77	28.03	14.07	50.78	26.59	22.06	27.16	21.86	21.89	13.18	16.22	32.61	13.36	37.14	22.62	22.31	38.79	25.07	14.78	16.67	18.78	22.25	15.34	21.35	21.54	21.2	18.51	28.4	17.81	31.48	24.76	23.61	18.99	35.47	21.98	54.57	19.04	31.29	37.26	29.4	14.69	23.05	23.35	27.98	42.41	18.63	19.59
Ornithine	43.57	40.08	33.31	46.44	37.87	60.21	56.49	65.68	59.67	45.31	45.14	43.69	48.44	73.78	37.58	14.32	68.74	64.46	64.39	61.79	37.24	55.77	32.15	66.18	36.49	64.43	66.74	30.37	70.8	62.2	34.43	60.61	59.39	71.37	54.93	78.91	72.79	60.96	61.43	61.75	87.21	85.7	46.03	57.71	57.63	63.63	93.69	68.93	44.55
Cystathionine.1	0.71	0.66	0.92	0	0.88	0	1.71	0.65	1.13	0.67	1.07	0	0.99	2.49	1.29	0.68	1.15	1.16	0.46	0.58	0.92	4.17	0.51	0.61	0.18	0.28	0.05	0	0.38	0	0.06	0.2	0.13	0.17	0.08	10.7	1.45	1.04	0.48	0.1	0.78	0.14	0.13	0.2	0.07	0.26	0.06	0	0.06
Cystathionine.2	0.28	0	0	0	0.21	0	0	0	0	0	0	0	0	1.77	0.9	0.34	0.28	0.42	0.14	0	0	4.49	0.36	0	0	0	0	0	0	0	0	0	0	0	0	12.91	1.08	0.2	0.03	0.01	0	0	0	0	0	0	0	0	0
Lysine	114.5	150.43	191.1	203.62	159.34	262.14	189.82	172.47	196.57	170.71	137.55	143.75	141.26	214.5	135.74	71.49	149.59	143.22	204.04	168.98	95.6	121.71	163.3	225.75	173.46	197.55	173.58	153.06	205.53	164.34	115.36	175.55	189.06	229.19	194.25	303.47	226	169.57	203.22	259.43	238.9	249.92	166.46	218.94	223.76	191.55	326.72	198.3	198.3
Cystine	33.62	53.24	43.28	50.86	54.6	51.86	43.12	56.93	51.02	38.27	35.33	31.45	42.6	42.91	47.28	56.71	49.53	54.35	42.83	32.47	73.17	65.85	83.96	85.54	67.8	98	78.94	97.98	72.09	69.64	64.68	83.27	86.3	80.76	71.99	113.8	92.2	139.59	113.8	96.43	138.9	95.23	95.41	85.77	88.12	70.52	108.79	71.08	103.43
Tyrosine	58.83	52.42	66.53	56.19	44.37	68.82	72.53	55.1	74.07	73.11	51.83	56.9	59.84	92.73	55.39	33.71	63.11	72.13	79.57	67.83	57.33	77.94	40.05	93.97	52.8	75.34	52.25	45.94	47.64	61.19	27.54	65.49	66.46	62.43	53.41	66.79	74.59	68.38	71.97	58.99	70.25	92.25	50.52	55.37	63.94	61.37	98.62	56.9	66.28
Methionine	24.96	28.08	35.77	28.4	21.74	23.13	32.52	23.4	28.15	28.25	27.94	23.28	24.25	43.09	23.52	28.86	26.89	25.65	31.23	29.09	30.89	26.67	16.09	33.01	18.36	25.67	20.11	14.09	16.49	27.16	9.19	30.69	23.43	27.97	19.29	27.47	22.41	22.31	20.56	16.48	19.03	26.15	20.19	18.69	19.53	19.24	35.83	23.08	22.59
Valine	168.54	355.14	352.59	233.06	192.65	324.81	271.77	181.2	302.17	267.36	278.41	188.85	172.8	302.15	202.42	477.33	224.67	258.97	280.48	209.25	288.13	239.29	169.56	315.19	223.67	372.72	181.93	205.13	238.32	248.68	153.84	345.68	259.9	295.16	237.75	282.83	346.52	287.18	286.22	306.27	306.33	285.87	208.52	289.06	253.61	246.93	304.55	246.61	281.03
Isoleucine	33.31	89.21	99.77	82.62	53.77	105.1	114.76	67.43	112.58	90.03	63.79	71.27	45.4	108.73	59.71	196.09	69.27	93.58	116.51	74.5	75.29	80.72	63.62	110.71	66.28	117.37	64.64	56.46	76.36	113.13	50.63	131.98	80.56	114.77	88.91	101.46	107.13	76.15	84.81	92.19	85.4	124.14	68.91	107.64	88.8	88.19	109.9	103.59	102.87
allo.Isoleucine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Leucine	67.95	173.46	196.08	129.74	108.26	229.45	185.53	122.19	188.27	186.92	137.77	112.55	92.43	195.17	104.75	305.31	137.73	160.69	180.56	141.98	142.83	130.95	94.21	159	101.27	167.68	89.69	87.6	109.86	139.68	77.94	189.69	138.68	185.46	132.38	157.67	180.86	136.5	154.31	145.64	128.61	179.21	101.49	144.18	150.07	126.99	176.16	143.08	147.51
Homocystine	2.61	4.16	4.54	4.04	4.4	3.76	3.5	4.22	4.07	4.55	4.22	4.15	3.67	3.3	1.96	3.63	4.52	4.56	4.05	3.86	3.43	7.81	0.46	0.12	0	0.06	0	0	0	0	0	0	0	0	0	19.93	1.76	0.6	0.21	0.08	0	0.04	0	0.02	0	0.02	0	0	0
Phenylalanine	46.57	46.83	63.31	63.01	55.51	67.41	70.72	44.52	60.48	62.95	59.81	57.72	58.22	67.26	56.4	57.96	56.99	62.02	72.67	57.37	50.56	69.09	48.23	70.44	50.71	66.24	55.36	43.38	51.13	55.66	44.43	65.74	58.75	80.4	55.11	63.17	65.29	66.91	70.58	61.02	60.02	64.93	48.09	46.83	54.39	49.31	80.03	47.5	74.1
Tryptophan	41.07	45.88	70.9	61.13	54.31	78.16	86.71	67.29	66.82	90.74	72.54	57.38	54.28	73.42	53.65	61.95	60.6	84.57	64.74	66.52	56.75	54.26	52.53	80.01	70.71	89.74	50.09	65.09	68.53	66.73	50.86	85.49	79.28	115.86	73.95	68.95	100.02	83.13	75.53	89.33	63.63	72.7	52.75	52.71	63.75	86.86	94.5	69.63	79.99
GLN	1527.06	1528.02	1870.34	2513.4	1879.21	2437.1	2502.77	2150.84	2541.33	1875.5	2583.27	2460.26	2005.55	3476.36	2061.58	1785.91	2543.56	2538.66	1099.56	2855.02	1337.04	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name
Ammonia
Histidine
Hydroxyproline
X1.Methylhistidine.
X3.Methylhistidine.
Asparagine
Phosphoethanolamine
Carnosine
Arginine
Taurine
Anserine
Serine
Glutamine
Ethanolamine
Glycine
Aspartic.Acid
Sarcosine
Citrulline
Glutamic.Acid
beta.Alanine.
Threonine
Alanine
beta.Aminoisobutyric.acid
alpha.Aminoadipic.acid
Proline
gamma.Amino.N.butyric.acid
Hydroxylysine.1
Hydroxylysine.2
alpha.Amino.N.butyric.acid
Ornithine
Cystathionine.1
Cystathionine.2
Lysine
Cystine
Tyrosine
Methionine
Valine
Isoleucine
allo.Isoleucine
Leucine
Homocystine
Phenylalanine
Tryptophan
GLN
METABOLITES_END
#END