#METABOLOMICS WORKBENCH METADATA_TEMPLATE.xlsm DATATRACK_ID:130 STUDY_ID:ST000091 ANALYSIS_ID:AN000145
VERSION                          	1
CREATED_ON                       	08-08-2023
#PROJECT
PR:PROJECT_TITLE                 	Quantitative metabolomics by H-NMR and LC-MS/MS confirms altered metabolic
PR:PROJECT_TITLE                 	pathways in diabetes
PR:PROJECT_TYPE                  	Quantitative Metabolomics (Uploaded LC-MS data only)
PR:PROJECT_SUMMARY               	Insulin is as a major postprandial hormone with profound effects on
PR:PROJECT_SUMMARY               	carbohydrate, fat, and protein metabolism. In the absence of exogenous insulin,
PR:PROJECT_SUMMARY               	patients with type 1 diabetes exhibit a variety of metabolic abnormalities
PR:PROJECT_SUMMARY               	including hyperglycemia, glycosurea, accelerated ketogenesis, and muscle wasting
PR:PROJECT_SUMMARY               	due to increased proteolysis. We analyzed plasma from type 1 diabetic (T1D)
PR:PROJECT_SUMMARY               	humans during insulin treatment (I+) and acute insulin deprivation (I-) and
PR:PROJECT_SUMMARY               	non-diabetic participants (ND) by 1H nuclear magnetic resonance spectroscopy and
PR:PROJECT_SUMMARY               	liquid chromatography-tandem mass spectrometry. The aim was to determine if this
PR:PROJECT_SUMMARY               	combination of analytical methods could provide information on metabolic
PR:PROJECT_SUMMARY               	pathways known to be altered by insulin deficiency. Multivariate statistics
PR:PROJECT_SUMMARY               	differentiated proton spectra from I- and I+ based on several derived plasma
PR:PROJECT_SUMMARY               	metabolites that were elevated during insulin deprivation (lactate, acetate,
PR:PROJECT_SUMMARY               	allantoin, ketones). Mass spectrometry revealed significant perturbations in
PR:PROJECT_SUMMARY               	levels of plasma amino acids and amino acid metabolites during insulin
PR:PROJECT_SUMMARY               	deprivation. Further analysis of metabolite levels measured by the two
PR:PROJECT_SUMMARY               	analytical techniques indicates several known metabolic pathways that are
PR:PROJECT_SUMMARY               	perturbed in T1D (I-) (protein synthesis and breakdown, gluconeogenesis,
PR:PROJECT_SUMMARY               	ketogenesis, amino acid oxidation, mitochondrial bioenergetics, and oxidative
PR:PROJECT_SUMMARY               	stress). This work demonstrates the promise of combining multiple analytical
PR:PROJECT_SUMMARY               	methods with advanced statistical methods in quantitative metabolomics research,
PR:PROJECT_SUMMARY               	which we have applied to the clinical situation of acute insulin deprivation in
PR:PROJECT_SUMMARY               	T1D to reflect the numerous metabolic pathways known to be affected by insulin
PR:PROJECT_SUMMARY               	deficiency.
PR:INSTITUTE                     	Mayo Clinic
PR:DEPARTMENT                    	Endocrinology
PR:LAST_NAME                     	Nair
PR:FIRST_NAME                    	Sreekumaran
PR:ADDRESS                       	200 First Street SW, Rochester, MN 55905
PR:EMAIL                         	Dasari.Surendra@mayo.edu
PR:PHONE                         	--
PR:FUNDING_SOURCE                	UL1-RR-024150-01, R01-DK-41973
PR:PROJECT_COMMENTS              	20479934
PR:DOI                           	http://dx.doi.org/10.21228/M8T884
#STUDY
ST:STUDY_TITLE                   	Quantitative Metabolomics by 1H-NMR and LC-MS/MS Confirms Altered Metabolic
ST:STUDY_TITLE                   	Pathways in Diabetes
ST:STUDY_TYPE                    	Pre- and Post- insulin study with matched controls
ST:STUDY_SUMMARY                 	We obtained plasma samples from 7 c-peptide negative type 1 diabetic individuals
ST:STUDY_SUMMARY                 	(T1D) and 7 non-diabetic controls (Con) that were matched for age (T1D =
ST:STUDY_SUMMARY                 	31.1±2.9 yrs, Con = 30.2±3.4 yrs), body mass (T1D = 80.2±4.7kg, Con =
ST:STUDY_SUMMARY                 	81.9±7.4 kg) and BMI (T1D = 26.5±1.2 kg/m2, Con = 25.2±1.3 kg/m2). Type 1
ST:STUDY_SUMMARY                 	diabetic people were studied while treated with insulin and also after 8 hours
ST:STUDY_SUMMARY                 	of insulin deprivation
ST:INSTITUTE                     	Mayo Clinic
ST:DEPARTMENT                    	Endocrinology
ST:LAST_NAME                     	Nair
ST:FIRST_NAME                    	Sreekumaran
ST:ADDRESS                       	--
ST:EMAIL                         	nair@mayo.edu
ST:PHONE                         	--
ST:SUBMIT_DATE                   	2014-07-15
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:SPECIES_GROUP                 	Human
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	GO	12  GO-C	Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	TK	15  TK - C	Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	JF	18  JF - C	Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	PB	21  PB - C	Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	JH	24  JH - C	Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	AW	26  AW - C	Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	JV	3  JV-C	Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	SS	6  SS-C	Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	JM	9  JM-C	Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	TZ	11  TZ-D	Treatment:Insulin Deprived	
SUBJECT_SAMPLE_FACTORS           	MB	14  MB - D	Treatment:Insulin Deprived	
SUBJECT_SAMPLE_FACTORS           	MQ	17  MQ - D	Treatment:Insulin Deprived	
SUBJECT_SAMPLE_FACTORS           	RM	20  RM - D	Treatment:Insulin Deprived	
SUBJECT_SAMPLE_FACTORS           	JS	23  JS - D	Treatment:Insulin Deprived	
SUBJECT_SAMPLE_FACTORS           	AP	2  AP-D	Treatment:Insulin Deprived	
SUBJECT_SAMPLE_FACTORS           	EK	5  EK-D	Treatment:Insulin Deprived	
SUBJECT_SAMPLE_FACTORS           	AZ	8  AZ-D	Treatment:Insulin Deprived	
SUBJECT_SAMPLE_FACTORS           	TZ	10  TZ-T	Treatment:Insulin Treatment	
SUBJECT_SAMPLE_FACTORS           	MB	13  MB - T	Treatment:Insulin Treatment	
SUBJECT_SAMPLE_FACTORS           	MQ	16  MQ - T	Treatment:Insulin Treatment	
SUBJECT_SAMPLE_FACTORS           	RM	19  RM - T	Treatment:Insulin Treatment	
SUBJECT_SAMPLE_FACTORS           	AP	1  AP-T	Treatment:Insulin Treatment	
SUBJECT_SAMPLE_FACTORS           	JS	22  JS - T	Treatment:Insulin Treatment	
SUBJECT_SAMPLE_FACTORS           	LH	25  LH - T	Treatment:Insulin Treatment	
SUBJECT_SAMPLE_FACTORS           	EK	4  EK-T	Treatment:Insulin Treatment	
SUBJECT_SAMPLE_FACTORS           	AZ	7  AZ-T	Treatment:Insulin Treatment	
#COLLECTION
CO:COLLECTION_SUMMARY            	Arterialized venous blood was obtained from a catheterized hand vein maintained
CO:COLLECTION_SUMMARY            	at 60°C using a hot box for the duration of the study. Plasma samples were
CO:COLLECTION_SUMMARY            	stored at ?80°C until analysis.
CO:SAMPLE_TYPE                   	Blood. Plasma was isolated for MS analysis.
CO:COLLECTION_LOCATION           	Hand vein
#TREATMENT
TR:TREATMENT_SUMMARY             	Saline Infusion | Insulin Withdrawal | Insulin Infusion
TR:TREATMENT_PROTOCOL_ID         	SI, IW, II
TR:TREATMENT_PROTOCOL_COMMENTS   	ND participants were kept on a saline infusion from the evening following their
TR:TREATMENT_PROTOCOL_COMMENTS   	meal, Insulin was discontinued for 8.6 ± 0.6 h starting at 0400 h., Insulin was
TR:TREATMENT_PROTOCOL_COMMENTS   	infused into a forearm vein to maintain blood glucose between 4.44 and 5.56
TR:TREATMENT_PROTOCOL_COMMENTS   	mmol/L overnight until 1200 h the next day.
TR:TREATMENT_COMPOUND            	Saline, Insulin
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Plasma samples and amino acid calibration standards were prepared with MassTrak
SP:SAMPLEPREP_SUMMARY            	Amino Acid Analysis Solution (AAA) kit from Waters according to instructions
SP:SAMPLEPREP_SUMMARY            	with slight modifications for detection on a mass spectrometer. A 10 point
SP:SAMPLEPREP_SUMMARY            	standard concentration curve was made from the calibration standard solution to
SP:SAMPLEPREP_SUMMARY            	calculate amino acid concentrations in plasma samples. A solution containing
SP:SAMPLEPREP_SUMMARY            	U-13C4-L-aspartic acid, U-13C3-L-alanine, U-13C4-L-threonine, U-13C5-L-proline,
SP:SAMPLEPREP_SUMMARY            	U-13C5-L-valine, U-13C6-leucine, U-13C6-phenylalanine all from Cambridge Isotope
SP:SAMPLEPREP_SUMMARY            	Laboratories, 13C6-tyrosine from Isotec, L-arginine (15N2, 2H2) from MassTrace,
SP:SAMPLEPREP_SUMMARY            	norvaline from Sigma dissolved in 0.01N HCl was used as the internal standard
SP:SAMPLEPREP_SUMMARY            	solution. Frozen plasma samples were thawed, spiked with internal standard then
SP:SAMPLEPREP_SUMMARY            	deproteinized with cold MeOH followed by centrifugation at 10,000 g for 5
SP:SAMPLEPREP_SUMMARY            	minutes prior to derivatization according to MassTrak instructions. The amino
SP:SAMPLEPREP_SUMMARY            	acid derivatizing reagent used was 6-aminoquinolyl-N-hydroxysuccinimidyl
SP:SAMPLEPREP_SUMMARY            	carbamate.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	High resolution separation was done using an Acquity UPLC system, injecting 1 l
CH:CHROMATOGRAPHY_SUMMARY        	of derviatized solution, with a UPLC BEH C18 1.7 micron 2.1150 mm column from
CH:CHROMATOGRAPHY_SUMMARY        	Waters. Column flow was set to 400 l/min with a gradient from 99.9%A to 98%B
CH:CHROMATOGRAPHY_SUMMARY        	where buffer A is 1% acetonitrile in 0.1% formic acid and buffer B is 100%
CH:CHROMATOGRAPHY_SUMMARY        	acetonitrile. A column temp of 43 degrees Celsius and a sample tray temp of 6
CH:CHROMATOGRAPHY_SUMMARY        	degree Celsius.
CH:INSTRUMENT_NAME               	Waters Acquity
CH:COLUMN_NAME                   	Waters Acquity BEH C18 (150 x 2.1mm,1.7um)
CH:COLUMN_TEMPERATURE            	43
CH:FLOW_GRADIENT                 	99.9% A to 98% B
CH:FLOW_RATE                     	401 µl/min
CH:SOLVENT_A                     	99% water/1% acetonitrile; 0.1% formic acid
CH:SOLVENT_B                     	100% acetonitrile
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
#ANALYSIS
AN:LABORATORY_NAME               	Mayo Clinic Metabolomics Resource Core
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Quantum Ultra
MS:INSTRUMENT_TYPE               	Triple quadrupole
MS:MS_TYPE                       	ESI
MS:MS_COMMENTS                   	Mass detection was completed on a TSQ Ultra Quantum from Thermo Finnigan running
MS:MS_COMMENTS                   	in ESI positive mode. A scan width of 0.002, scan time of 0.04 seconds per
MS:MS_COMMENTS                   	transition mass, collision energy of 25, collision gas pressure of 1.5 mTorr,
MS:MS_COMMENTS                   	tube lens value set to 90, monitoring a signature ion of the derivitized amines
MS:MS_COMMENTS                   	at m/z 171.04 by selected reaction monitoring.
MS:ION_MODE                      	POSITIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	uM
MS_METABOLITE_DATA_START
Samples	12  GO-C	15  TK - C	18  JF - C	21  PB - C	24  JH - C	26  AW - C	3  JV-C	6  SS-C	9  JM-C	11  TZ-D	14  MB - D	17  MQ - D	20  RM - D	23  JS - D	2  AP-D	5  EK-D	8  AZ-D	10  TZ-T	13  MB - T	16  MQ - T	19  RM - T	1  AP-T	22  JS - T	25  LH - T	4  EK-T	7  AZ-T
Factors	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Insulin Deprived	Treatment:Insulin Deprived	Treatment:Insulin Deprived	Treatment:Insulin Deprived	Treatment:Insulin Deprived	Treatment:Insulin Deprived	Treatment:Insulin Deprived	Treatment:Insulin Deprived	Treatment:Insulin Treatment	Treatment:Insulin Treatment	Treatment:Insulin Treatment	Treatment:Insulin Treatment	Treatment:Insulin Treatment	Treatment:Insulin Treatment	Treatment:Insulin Treatment	Treatment:Insulin Treatment	Treatment:Insulin Treatment	
1MH_1-Methylhistidine^	13.2966	4.6234	27.3504	15.1732	20.1597	3.8013	8.5107	25.3836	27.3093	16.0811	11.0837	17.2703	16.2559	29.7761	53.8396	2.9412	12.0130	15.2628	2.9949	16.3724	17.6831	34.2868	13.8050	9.0439	14.7571	59.7729
3MH_3-Methylhistidine^	5.0308	4.6160	3.8524	6.1626	4.2073	3.2411	3.6102	5.3403	6.3644	5.5740	3.6930	5.5233	3.6376	6.0844	6.5955	2.0451	3.6845	4.2571	2.2458	2.9709	6.0738	6.4870	4.4244	3.1553	4.2741	7.6627
AABA_alpha-Amino-N-butyric-acid	24.8664	24.7476	28.9348	23.7377	26.8051	19.0572	27.5169	23.9707	31.4604	38.9116	30.6950	37.9561	34.2141	32.2913	22.4111	29.9100	31.0375	31.7274	28.2368	25.6047	23.2723	17.8542	23.3173	18.1276	23.5015	23.0232
AADA_alpha-Aminoadipic-acid	0.7104	0.8534	0.8134	1.2352	0.8174	0.7045	0.8612	0.8623	1.0543	1.2781	0.9796	1.0625	1.3611	0.7920	2.0824	0.9527	1.9463	0.8157	0.5603	0.6362	0.7382	0.5217	0.4868	0.6380	0.6715	0.9829
Aileu_allo-Isoleucine	1.0792	0.7574	0.6787	1.2837	1.1162	0.0847	0.6415	0.6293	0.6186	0.6422	0.7152	2.8094	1.5799	0.7793	0.5361	0.9271	0.8209	1.2861	1.0335	0.7273	0.9561	0.7129	1.1261	0.4148	0.7426	0.7213
Ala_Alanine	204.4766	227.2546	204.9950	315.5523	224.5308	189.8505	141.1747	228.2281	239.8532	256.8533	150.6539	306.6829	230.2569	238.5315	175.7559	144.9977	215.1898	300.6664	208.2586	183.0471	252.7543	138.0719	333.6447	190.4238	223.3839	188.3103
Ans_Anserine													0.9345				0.5823							0.5822		0.5823
Arg_Arginine	87.0104	75.2900	82.7821	122.4270	70.1865	66.5044	62.1448	84.2873	90.5584	80.6073	52.0078	53.4204	66.7695	114.3241	61.4019	55.7366	93.0000	105.0404	71.8748	62.3155	46.4643	48.5240	71.3413	52.0932	65.8857	76.2241
Asn_Asparagine	43.0785	40.1022	39.0590	44.3889	33.9474	49.9584	40.2715	47.4030	49.3822	29.7063	20.0304	62.5406	29.2631	41.0215	33.9519	19.5585	31.2707	42.1686	26.3683	59.3050	53.1532	31.0955	33.4483	25.5034	25.6005	50.4882
Asp_Aspartic Acid	6.3998	8.5144	1.8191	10.0993	6.5660	5.7613	2.0106	3.4788	3.6807	8.3451	8.7528	2.3965	7.1133	10.2172	1.5174	5.4794	8.3404	9.8554	6.6927	1.5824	2.4571	7.6179	6.6020	8.9839	6.8174	2.6734
BAIB_beta-Aminoisobutyric-acid	2.3284	2.0778	2.9537	1.3307	2.8695	2.0039	1.8855	1.9624	5.4780	1.6158	2.8510	1.9172	2.0704	1.6732	2.7700	1.4905	1.3753	0.8562	1.2019	1.4589	1.3511	1.7564	0.8711	1.8963	1.1154	2.3427
B-ala_beta-Alanine^	2.4768	2.7912	3.0065	2.4377	3.1130	1.5725	1.8519	2.4170	3.8427	3.1443	1.8935	4.2197	2.8526	2.2195	3.1052	1.6473	2.4695	2.2472	2.1102	2.4771	3.9951	2.3512	2.8962	2.3419	3.3390	3.8116
Carn_Carnosine				0.5038			0.3288		0.3427						0.3438			0.3429	0.4923		0.3290					0.3378
Cit_Citrulline	29.3958	30.7105	20.9155	23.9890	34.8706	22.6377	23.2505	30.6504	38.8912	31.1678	21.7969	31.2779	28.3739	21.2385	28.4297	20.4717	26.7858	29.2844	20.2874	28.7197	29.2868	18.5893	26.4897	23.8455	28.4638	38.7638
Cys_Cystine	3.5663	3.1660	35.1203	3.4971	3.8702	35.7701	28.3576	22.8409	56.5077	2.7024	3.8358	32.4394	2.6750	2.3768	45.1349	1.5421	3.0260	2.1476	2.2843	34.4558	35.3517	2.5572	4.8953	4.7807	3.8277	51.9633
Cyst1_Cystathionine 1	0.3716	0.0524	0.0296	0.0760	0.3350	0.1772	0.1265	0.2143	0.2637	0.0277	0.2863	0.1716	0.1005	-0.0517	0.5529	0.0647	0.2229	0.1052	-0.0360	0.1336	0.1564	-0.0104	-0.0137	0.1321	-0.0140	0.2397
Cyst2_Cystathionine 2		0.1017	0.0940	0.0961		-0.1133	-0.1141	-0.1169	-0.1160	0.0939	-0.1140	-0.1044	0.0946		-0.1132	0.0961	-0.1126	-0.1157	0.0979	-0.1161	-0.1169		0.0969	-0.1167	0.1008	-0.1168
EA_Ethanolamine	5.5516	6.2622	6.6540	18.1454	7.6604	4.2074	5.3887	4.9699	8.3915	6.3400	6.6688	7.7969	8.0849	6.9523	5.1582	5.5883	5.9880	5.7289	6.6675	5.8778	8.4255	5.1175	7.0465	6.4220	5.4718	6.3310
GABA_gamma-Amino-N-butyric-acid	0.1560	0.1624	0.1376	0.1366	0.1105	0.1192	0.1083	0.0916	0.1573	0.1297	0.1122	0.1494	0.1192	0.1119	0.1203	0.0955	0.0822	0.0871	0.1479	0.0969	0.1332	0.0987	0.1177	0.1025	0.1174	0.1306
Gln_Glutamine	323.2885	373.4495	585.6468	254.0914	242.9832	375.3957	390.1597	493.9537	558.1940	344.0230	246.2260	500.0590	359.0424	215.4803	322.6378	241.5284	303.6325	342.4917	319.3717	543.7042	445.6065	196.7467	387.2949	229.5269	324.5781	457.5473
Glu_Glutamic Acid	139.7579	157.8532	23.6898	241.7975	246.5975	32.0100	35.3417	59.6116	39.0219	125.2826	130.2955	32.7053	115.0590	106.3752	13.6762	78.1921	134.2884	164.6431	101.6855	34.0673	27.5825	108.1902	147.4254	173.8229	151.2126	31.4932
Gly_glysine	210.1256	179.7712	343.6707	172.7540	181.4845	105.7628	184.5616	173.0261	187.9565	168.2165	118.0783	257.5322	106.6435	170.5848	112.9857	100.8080	121.5853	218.7962	182.3563	213.2736	266.3858	153.6045	197.9932	211.3222	164.9763	209.4906
HCys_Homocystine					-0.4063	-0.4021	0.2963	-0.3976	-0.3913		-0.3728	0.6169			-0.3343		-0.3727	-0.3947		0.4440	0.3944			-0.3972		-0.4044
His_Histidine	72.6472	93.2596	78.0171	100.4739	12.1197	62.6990	59.1724	67.5961	69.8614	77.9290	52.4239	68.4017	73.3427	75.2007	47.7008	61.1449	58.7493	61.2375	59.8199	69.5289	63.4164	61.9708	71.5254	55.4956	64.8606	57.6049
HL1_Hydroxylysine 1	0.4032	0.3699	0.3720	0.3735	0.3065	0.2742	0.2743	0.2916	0.2638	0.4113	0.2821	0.2833	0.4002	0.3785	0.2602	0.3950	0.2462	0.2816	0.4061	0.3000	0.2850	0.3815	0.4122	0.2567	0.4020	0.2720
HL2_Hydroxylysine 2	0.8831	0.7486	0.7647	0.8614	0.9981	0.6820	0.5922	0.7715	0.6741	0.9057	0.5294	0.6855	0.7413	0.7295	0.5260	0.6497	0.6162	0.6873	0.7746	0.6793	0.5879	0.7287	0.8476	0.5797	0.8115	0.5943
HyPro_Hydroxyproline	7.1414	6.4822	6.5318	7.2793	7.8747	4.5088	5.1965	5.1418	8.2671	8.5339	5.1852	9.6973	7.0961	5.6610	4.4099	5.2129	6.2265	8.0931	9.7788	5.4155	8.4478	5.5567	9.9935	6.4822	7.6555	7.2797
iLeu_Isoleucine	57.6672	61.2512	39.6656	76.9236	69.0059	65.7593	40.7324	55.4410	59.6868	107.7714	117.9440	60.6241	165.8568	82.7318	143.7367	124.2479	161.3415	69.6227	57.9703	52.4097	37.8844	44.5818	45.3399	51.2881	51.7008	59.0684
Leu_Leucine	112.3812	116.2598	82.9728	149.5894	141.0720	108.9362	120.4825	104.6301	121.9324	195.4063	192.1577	156.1083	294.2300	150.0601	249.0154	225.7028	302.1356	160.0247	97.6360	127.0666	121.9554	66.0020	91.7546	96.7051	99.7835	116.8789
Lys_Lysine	167.5630	157.3153	130.5764	183.9806	140.1939	149.4759	137.8517	152.7342	143.4996	167.1665	118.5766	199.7805	124.7997	158.6025	114.0956	127.4040	163.1839	164.0809	138.1420	164.1414	176.5037	118.3413	123.5219	149.0310	158.8341	151.8222
Met_Methionine	14.6440	16.5099	13.3524	20.6892	13.7144	17.1188	13.6995	17.5022	18.6828	15.4187	8.9945	23.9237	14.7730	16.4406	11.7352	9.1648	10.8909	15.4834	10.6631	19.2859	18.7754	10.8393	14.4142	11.5725	12.6734	17.3685
NH3_Ammonia	190.0518	208.4675	33.9191	250.7810	124.8111	29.2224	43.2336	52.4309	50.7898	164.5348	108.4832	46.3706	146.4446	126.4422	33.9418	114.0529	108.6905	115.0355	155.5381	51.1576	53.0980	128.0456	182.1225	118.1491	176.4519	39.2228
Orn_Ornithine	54.8679	58.3657	28.7509	50.4441	61.9672	34.2125	48.6326	46.0412	46.1236	51.5933	45.8890	47.0920	43.5799	38.9815	66.3114	48.6849	69.9690	49.1431	46.9897	49.2976	43.9136	26.5150	40.4241	42.3582	41.3787	57.3833
PEA_Phosphoethanolamine	0.2523		0.8404	0.2571		0.4764	0.5342	0.9950	0.9129		-0.1557	0.7642	0.2538	0.2526	0.7303		-0.1555	-0.1557	0.2523	0.5190	0.4810	0.2524		-0.1557	0.2525	1.1142
Phe_phenylalanine	42.0963	43.1537	38.9882	50.4657	39.1511	39.3054	37.8336	44.0659	46.5935	40.6206	39.7993	56.0745	45.9059	44.2091	42.8948	42.1653	43.2036	37.5540	37.0351	48.7989	43.2101	33.1517	38.2196	39.9200	34.9347	40.6079
Pro_Proline	131.7234	139.5488	162.4458	163.3947	188.2664	93.8121	103.7364	151.6783	131.8286	172.3605	165.2471	151.1554	136.6792	154.1744	98.9212	131.7752	161.4315	186.0429	166.5628	199.8093	134.2220	103.0225	161.4182	130.8824	156.2708	128.9518
PSer_Phosphoserine		1.5355			1.0889			1.0161	1.0282		1.0131				1.0148	1.5303				1.0136				1.0130		
Sar_Sarcosine	1.0389	1.5280	0.9766	1.5331	1.2880	0.3865	0.7608	0.7143	1.8632	1.5050	0.5827	1.4752	1.0892	0.7675	0.6805	0.7907	1.4706	1.4968	0.6935	1.2408	1.2958	0.5827	1.2960	0.7875	1.5448	0.9745
Ser_Serine	85.9285	101.0079	113.6796	93.2927	98.2321	91.3760	86.5451	76.9982	93.9468	82.7246	67.4275	111.6592	63.3902	86.0467	57.9634	68.9385	86.2004	129.0775	103.9787	113.9508	95.0029	51.9650	80.8792	89.0513	71.5851	89.4657
Tau_Taurine	35.9048	41.0621	42.5415	38.0075	40.0404	34.2628	33.3123	44.1128	45.1764	35.6346	35.8299	35.8584	47.4835	41.1493	39.7006	29.2057	44.3732	40.3905	30.2943	42.2886	36.0759	27.8759	40.6148	36.5753	28.1392	39.9503
Thr_Threonine	111.6077	132.0465	145.3738	109.4516	102.0721	204.6114	87.0628	87.8330	111.9061	87.7118	65.4890	126.3184	75.5792	118.2962	64.6175	70.3042	78.7486	115.5726	93.5592	105.2849	100.0017	91.0267	92.8785	80.5451	82.8738	105.5023
Trp_Trypotphan	31.1216	21.9835	23.0123	39.8256	37.8203	31.1742	43.2736	28.7265	28.6126	40.6655	31.0561	58.0730	26.0443	30.8695	29.0534	26.7327	46.5530	33.4375	20.3333	43.0053	43.2791	30.1523	36.8035	36.8091	32.4313	35.2444
Tyr_Tyrosine	44.1099	45.7267	34.6072	64.3753	48.0086	32.5398	37.8152	43.1738	54.4766	51.3685	51.3341	57.0849	58.2168	43.7356	51.5726	51.7818	57.0311	52.4622	43.3929	45.1633	51.3057	24.6717	55.9821	50.9554	39.1864	49.8097
Val_Valine	205.1664	235.0773	163.9176	266.7007	262.1085	200.5960	176.0299	196.7787	215.3832	295.7333	305.8628	230.8845	349.1774	211.6834	349.7237	295.0034	435.7479	268.3445	168.4762	201.1282	182.4132	125.5507	180.3783	177.3576	199.1432	213.6221
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	pubchem_id	inchi_key	kegg_id	other_id	other_id_type	ri	ri_type	moverz_quant	
1MH_1-Methylhistidine'									
3MH_3-Methylhistidine'									
AABA_alpha-Amino-N-butyric-acid									
AADA_alpha-Aminoadipic-acid	5282105		C12271						
Aileu_allo-Isoleucine									
Ala_Alanine			C00041						
Ans_Anserine									
Arg_Arginine									
Asn_Asparagine									
Asp_Aspartic Acid									
BAIB_beta-Aminoisobutyric-acid									
B-ala_beta-Alanine'									
Carn_Carnosine			C00386						
Cit_Citrulline									
Cys_Cystine	115015		C05824						
Cyst1_Cystathionine 1									
Cyst2_Cystathionine 2									
EA_Ethanolamine									
GABA_gamma-Amino-N-butyric-acid	119		C00334						
Gln_Glutamine									
Glu_Glutamic Acid									
Gly_glysine									
HCys_Homocystine									
His_Histidine									
HL1_Hydroxylysine 1									
HL2_Hydroxylysine 2									
HyPro_Hydroxyproline									
iLeu_Isoleucine									
Leu_Leucine									
Lys_Lysine	4153392								
Met_Methionine									
NH3_Ammonia									
Orn_Ornithine									
PEA_Phosphoethanolamine									
Phe_phenylalanine									
Pro_Proline									
PSer_Phosphoserine									
Sar_Sarcosine									
Ser_Serine									
Tau_Taurine									
Thr_Threonine									
Trp_Trypotphan									
Tyr_Tyrosine									
Val_Valine									
METABOLITES_END
#END