#METABOLOMICS WORKBENCH efahy_20230425_000039 DATATRACK_ID:3934 STUDY_ID:ST002618 ANALYSIS_ID:AN004290 PROJECT_ID:PR001020
VERSION             	1
CREATED_ON             	April 25, 2023, 7:56 am
#PROJECT
PR:PROJECT_TITLE                 	Molecular Transducer of Physical Activity Consortium
PR:PROJECT_SUMMARY               	MoTrPAC is a national research consortium designed to discover and perform
PR:PROJECT_SUMMARY               	preliminary characterization of the range of molecular transducers (the
PR:PROJECT_SUMMARY               	"molecular map") that underlie the effects of physical activity in humans. The
PR:PROJECT_SUMMARY               	program's goal is to study the molecular changes that occur during and after
PR:PROJECT_SUMMARY               	exercise and ultimately to advance the understanding of how physical activity
PR:PROJECT_SUMMARY               	improves and preserves health. Preclinical and clinical studies will examine the
PR:PROJECT_SUMMARY               	systemic effects of endurance and resistance exercise across a range of ages and
PR:PROJECT_SUMMARY               	fitness levels by molecular probing of multiple tissues before and after acute
PR:PROJECT_SUMMARY               	and chronic exercise. This program is the largest targeted NIH investment of
PR:PROJECT_SUMMARY               	funds into the mechanisms of how physical activity improves health and prevents
PR:PROJECT_SUMMARY               	disease. The MoTrPAC program is supported by the NIH Common Fund and is managed
PR:PROJECT_SUMMARY               	by a trans-agency working group representing multiple NIH institutes and
PR:PROJECT_SUMMARY               	centers, led by the NIH Office of Strategic Coordination, National Institute of
PR:PROJECT_SUMMARY               	Arthritis and Musculoskeletal and Skin Diseases, National Institute of Diabetes
PR:PROJECT_SUMMARY               	and Digestive and Kidney Diseases, National Institute on Aging, and National
PR:PROJECT_SUMMARY               	Institute of Biomedical Imaging and Bioengineering. MoTrPAC Steering Committee:
PR:PROJECT_SUMMARY               	Wendy Kohrt, Chair, Russ Tracy, Co-Chair; NIH Program Manager, Concepcion
PR:PROJECT_SUMMARY               	Nierras. Euan Ashley and Matthew Wheeler are the PIs for the Motrpac
PR:PROJECT_SUMMARY               	Bioinformatics / Data Coordination Center.
PR:INSTITUTE                     	MoTrPAC
PR:LAST_NAME                     	Ashley
PR:FIRST_NAME                    	Euan A.
PR:ADDRESS                       	300 Pasteur Dr Rm A265. MC 5319. Stanford CA 94305. USA
PR:EMAIL                         	euan@stanford.edu
PR:PHONE                         	(650) 498-4900
#STUDY
ST:STUDY_TITLE                   	MoTrPAC: Endurance exercise training study in young adult rats, Rat Brown
ST:STUDY_TITLE                   	Adipose Powder - Targeted Amines
ST:STUDY_SUMMARY                 	The goal of the endurance exercise training study in young adult rats (internal
ST:STUDY_SUMMARY                 	code: PASS1B-06) was to perform exercise training studies in adult (6 month)
ST:STUDY_SUMMARY                 	F344 rats, and from these rats collect as many tissues as feasible in order to
ST:STUDY_SUMMARY                 	provide high quality samples for detailed analysis by chemical analysis sites.
ST:STUDY_SUMMARY                 	Tissues were collected from 10-12 rats sedentary control rats concurrent with
ST:STUDY_SUMMARY                 	the collection of the 8-week training groups. The 8-week training group and
ST:STUDY_SUMMARY                 	controls were from the same cohort and same age at euthanasia (either 8). For
ST:STUDY_SUMMARY                 	the older age group, an additional set of controls (n=5-6) were collected with
ST:STUDY_SUMMARY                 	the 1-2 week training group. Rats were either sedentary or underwent an exercise
ST:STUDY_SUMMARY                 	training program. Rats were exercised on the rodent treadmill 5 days per week
ST:STUDY_SUMMARY                 	using a progressive training protocol designed to exercise the rats at
ST:STUDY_SUMMARY                 	approximately 70% of VO2max as outlined in the Table on the next page. Training
ST:STUDY_SUMMARY                 	was performed no earlier than 10:00 am and no later than 5:00 pm over 5
ST:STUDY_SUMMARY                 	consecutive days per week. Training was initiated with the treadmill set at 70%
ST:STUDY_SUMMARY                 	of VO2 max (see tables) and 5 degrees grade for 20 minutes. The duration of
ST:STUDY_SUMMARY                 	exercise was increased by one minute each day until day 31 of training (start of
ST:STUDY_SUMMARY                 	week 7), when a duration of 50 min was reached. Speed and grade of each training
ST:STUDY_SUMMARY                 	session increased in larger increments due to treadmill parameters. The highest
ST:STUDY_SUMMARY                 	intensity and duration of training began on day 31. This intensity was
ST:STUDY_SUMMARY                 	maintained for the final 10 days of the protocol to ensure steady state had been
ST:STUDY_SUMMARY                 	achieved. If any rats were unable to perform at least 4 days of training per
ST:STUDY_SUMMARY                 	week they were removed from the study and euthanized. It is important to note
ST:STUDY_SUMMARY                 	that the starting treadmill speed varied depending on the sex and age of the
ST:STUDY_SUMMARY                 	rat. The initial and maximum speeds were based on VO2max measurements obtained
ST:STUDY_SUMMARY                 	during the pre-training testing of the compliant rats. Rats assigned to the
ST:STUDY_SUMMARY                 	control group followed a schedule similar to the training group. They were
ST:STUDY_SUMMARY                 	placed in one lane on the treadmill for 15 minutes/day, 5 days per week. The
ST:STUDY_SUMMARY                 	treadmill was set at 0 m/min at an incline that corresponded to the incline
ST:STUDY_SUMMARY                 	being used by the training group.
ST:INSTITUTE                     	Mayo Clinic
ST:DEPARTMENT                    	Internal Medicine
ST:LABORATORY                    	Mayo Clinic Metabolomics Resource Core (MCMRC)
ST:LAST_NAME                     	Nair
ST:FIRST_NAME                    	K. Sreekumaran
ST:ADDRESS                       	200 1st St SW, Rochester, MN 55902
ST:EMAIL                         	nair@mayo.edu
ST:PHONE                         	(507) 284-2511
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Rattus norvegicus
SU:TAXONOMY_ID                   	10116
#SUBJECT_SAMPLE_FACTORS:          	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	0559B193-BED3-4170-B045-10A2B6441CB6	90229016910	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=23feb21_57.raw
SUBJECT_SAMPLE_FACTORS           	90CFE5A4-76FE-4458-A2B1-A66F0B60118E	90232016910	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=23feb21_58.raw
SUBJECT_SAMPLE_FACTORS           	F0D83B29-8EFA-4CDE-B1AA-2358AC220ECF	90237016910	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=23feb21_59.raw
SUBJECT_SAMPLE_FACTORS           	FCE9ABE6-B60B-4934-BAE5-56AF8B11ECEC	90239016910	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=23feb21_60.raw
SUBJECT_SAMPLE_FACTORS           	0D5071F5-D166-4CF1-BE8B-EB4DF6E04C0E	90251016910	Group:Training | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=23feb21_61.raw
SUBJECT_SAMPLE_FACTORS           	FC9D810E-D889-4A63-8FF7-9C099F709AE5	90255016910	Group:Training | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=23feb21_62.raw
SUBJECT_SAMPLE_FACTORS           	22CEB023-3001-4E2D-9704-D4C651378D27	90256016910	Group:Control | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=23feb21_63.raw
SUBJECT_SAMPLE_FACTORS           	F9BEE1FA-E2DB-4BE4-A79C-99D585D6FD17	90265016910	Group:Control | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=23feb21_64.raw
SUBJECT_SAMPLE_FACTORS           	A77AC89A-1D9E-4516-9DA4-2BE99C8126EF	90266016910	Group:Control | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=23feb21_65.raw
SUBJECT_SAMPLE_FACTORS           	22D700B9-EDD0-4BC8-8155-EB9C39417F81	90280016910	Group:Training | Timepoint:4 weeks of training | Sex:Male	raw_file=23feb21_66.raw
SUBJECT_SAMPLE_FACTORS           	1CA4210C-3CE6-4A5A-996B-673EBDEB3B81	90281016910	Group:Training | Timepoint:4 weeks of training | Sex:Male	raw_file=23feb21_67.raw
SUBJECT_SAMPLE_FACTORS           	9F3E1040-D409-421E-B635-2572DC20ED89	90283016910	Group:Training | Timepoint:4 weeks of training | Sex:Male	raw_file=23feb21_68.raw
SUBJECT_SAMPLE_FACTORS           	569A9229-04E8-414A-A195-FE9E8F1B66AB	90289016910	Group:Training | Timepoint:4 weeks of training | Sex:Male	raw_file=23feb21_69.raw
SUBJECT_SAMPLE_FACTORS           	06FE1060-F317-41ED-A95F-BE88FBAB9D32	90290016910	Group:Training | Timepoint:4 weeks of training | Sex:Male	raw_file=23feb21_71.raw
SUBJECT_SAMPLE_FACTORS           	11D18917-6ADA-49CC-8B2A-1BC3C6DEE662	90408016910	Group:Training | Timepoint:4 weeks of training | Sex:Female	raw_file=23feb21_72.raw
SUBJECT_SAMPLE_FACTORS           	D350D633-8D95-4783-99F2-BB8294D2EC32	90423016910	Group:Training | Timepoint:1 week of training or control time | Sex:Male	raw_file=23feb21_73.raw
SUBJECT_SAMPLE_FACTORS           	10E282EB-1DBA-406E-BD5D-81027083A01D	90430016910	Group:Training | Timepoint:1 week of training or control time | Sex:Male	raw_file=23feb21_74.raw
SUBJECT_SAMPLE_FACTORS           	4E974304-21EB-42E8-A729-A7FB6B406E64	90439016910	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=23feb21_75.raw
SUBJECT_SAMPLE_FACTORS           	6527EC12-E7EB-4F17-BF0A-0AC7CD1819A0	90441016910	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=23feb21_76.raw
SUBJECT_SAMPLE_FACTORS           	AEB1611A-F29E-43F8-B9F3-A2BC4F9EB504	90444016910	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=23feb21_77.raw
SUBJECT_SAMPLE_FACTORS           	FDA87A8D-3634-4C42-9A1A-0EA03B58BB01	90449016910	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=23feb21_78.raw
SUBJECT_SAMPLE_FACTORS           	CDCFA3F1-07ED-4737-A36D-15EFEC325AA5	90450016910	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=23feb21_79.raw
SUBJECT_SAMPLE_FACTORS           	DC8B35E8-4AA8-4829-8569-F223D069620C	90578016910	Group:Training | Timepoint:2 weeks of training | Sex:Female	raw_file=23feb21_80.raw
SUBJECT_SAMPLE_FACTORS           	8904857C-2073-4BBA-AC7C-1EC239E5BFF7	90581016910	Group:Training | Timepoint:2 weeks of training | Sex:Female	raw_file=23feb21_81.raw
SUBJECT_SAMPLE_FACTORS           	1F9BD644-303F-43E7-94BE-FF6654306F5E	90585016910	Group:Training | Timepoint:2 weeks of training | Sex:Female	raw_file=23feb21_82.raw
#COLLECTION
CO:SAMPLE_TYPE                   	Brown adipose
#TREATMENT
TR:TREATMENT_SUMMARY             	-
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	homogenized in PBS, isotope IS added, deproteinized
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Analytes were chromatographically separated with 40 minutes LC gradient
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Waters Acquity UPLC
CH:COLUMN_NAME                   	Waters Acquity UPLC BEH C8 (150 x 2.1mm, 1.7um)
CH:SOLVENT_A                     	1% acetonitrile/99% water; 0.1% formic acid
CH:SOLVENT_B                     	1% water/99% acetonitrile
CH:FLOW_GRADIENT                 	t=0 min: 99.9%/0.1% (%A/%B) @ 0.4 ml/min | t=1 min: 99.9%/0.1% (%A/%B) @ 0.4
CH:FLOW_GRADIENT                 	ml/min | t=2 min: 99.9%/0.1% (%A/%B) @ 0.4 ml/min | t=5.5 min: 98.1%/1.9%
CH:FLOW_GRADIENT                 	(%A/%B) @ 0.4 ml/min | t=6.5 min: 98%/2% (%A/%B) @ 0.4 ml/min | t=10 min:
CH:FLOW_GRADIENT                 	97.5%/2.4% (%A/%B) @ 0.4 ml/min | t=12 min: 96%/4% (%A/%B) @ 0.4 ml/min | t=20
CH:FLOW_GRADIENT                 	min: 88%/12% (%A/%B) @ 0.4 ml/min | t=27 min: 86.5%/13.5% (%A/%B) @ 0.4 ml/min |
CH:FLOW_GRADIENT                 	t=31 min: 80%/20% (%A/%B) @ 0.4 ml/min | t=32 min: 2%/98% (%A/%B) @ 0.5 ml/min |
CH:FLOW_GRADIENT                 	t=35 min: 2%/98% (%A/%B) @ 0.5 ml/min | t=35.5 min: 99.9%/0.1% (%A/%B) @ 0.4
CH:FLOW_GRADIENT                 	ml/min | t=39 min: 99.9%/0.1% (%A/%B) @ 0.4 ml/min
CH:FLOW_RATE                     	0.4 ml/min; 0.5 ml/min
CH:COLUMN_TEMPERATURE            	43C
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_TYPE               	Triple quadrupole
MS:INSTRUMENT_NAME               	Thermo TSQ Quantiva
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Multiple reaction monitoring mode (MRM); peak integration, concentrations
MS:MS_COMMENTS                   	calculated against multi-point standard curves;
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	nano moles per vial
MS_METABOLITE_DATA_START
Samples	90229016910	90232016910	90237016910	90239016910	90251016910	90255016910	90256016910	90265016910	90266016910	90280016910	90281016910	90283016910	90289016910	90290016910	90408016910	90423016910	90430016910	90439016910	90441016910	90444016910	90449016910	90450016910	90578016910	90581016910	90585016910
1-Methylhistidine	0.065177026	0.057283346	0.032736318	0.046117875	0.052179737	0.042623173	0.065527944	0.044241217	0.069592706	0.045891828	0.051217547	0.093861093	0.035264507	0.048208936	0.028364079	0.11035124	0.140164407	0.041536361	0.08976479	0.028031692	0.064262276	0.081934249	0.069500802	0.077258435	0.040361246
3-Methylhistidine	0.016671764	0.017249129	0.012068625	0.015188487	0.01985694	0.019139027	0.020726909	0.013603444	0.09923586	0.017695126	0.015796729	0.018599469	0.012296138	0.014339738	0.014539336	0.016944877	0.022912463	0.012531684	0.015147002	0.009946027	0.015512159	0.01566804	0.021323914	0.024095009	0.016522218
Alanine	4.235014538	5.380582786	4.696425854	4.621088967	4.983996802	4.969356122	6.068708838	5.812631589	6.682970516	4.662331562	4.130490024	4.582298464	3.816931915	4.987031976	5.463769223	5.225361218	7.226364975	3.252239345	5.385122812	2.390420861	4.90303358	5.530820529	6.413391005	6.619291044	5.22390636
alpha-Aminoadipic-acid	0.017577734	0.019699596	0.021421786	0.020359178	0.017447175	0.022120677	0.033429502	0.02274582	0.063752129	0.021737893	0.027058374	0.01670356	0.021899012	0.019334706	0.040165767	0.015504031	0.015500438	0.01978334	0.016509933	0.014254619	0.016812041	0.019624964	0.027156039	0.026516864	0.032893873
alpha-Amino-N-butyric-acid	0.027761088	0.024407285	0.015578779	0.020054713	0.095857413	0.068844982	0.215981684	0.020769986	0.164977599	0.027752493	0.014755513	0.035745892	0.02373949	0.01620127	0.022249295	0.02728406	0.039434707	0.03446369	0.018428879	0.028642301	0.022958283	0.030453485	0.107551237	0.159901879	0.093123713
Anserine	3.273298762	2.681917071	0.331735394	0.685266407	2.999437784	1.021361847	1.178156292	2.557083581	1.517926101	0.13256674	1.431617705	6.138750621	0.470641553	0.069151475	0.0537726	9.929809363	14.43109428	0.358205836	6.513702396	0.720271818	3.621972693	6.281714081	5.045851034	5.92411929	1.863196567
Arginine	0.410832821	0.384237398	0.372680372	0.556376966	0.58052599	0.62887482	0.786032724	0.779180088	1.974637249	0.484953292	0.436368788	0.481948948	0.395619435	0.552212151	0.692686043	0.442385017	0.539705674	0.410796403	0.401307214	0.324313343	0.525685332	0.45554797	0.72579505	0.817582563	0.562438981
Asparagine	0.657522816	0.674855834	0.691749937	0.832904159	0.924699575	0.712113079	1.091775649	0.873625233	2.713299302	0.651997773	0.613452238	0.786027776	0.590625234	0.676089625	0.868692256	0.856689008	1.23462458	0.570933679	0.771774164	0.43992722	0.792703426	0.785760539	1.090826776	1.219073129	0.72828906
Aspartic Acid	1.139226614	1.303638036	1.317576858	1.567440601	2.245834461	1.910710312	2.05675269	2.035955989	7.410816435	2.145149094	1.853873857	1.708804788	1.174998905	1.988617519	2.563516868	1.055423952	1.31592131	1.152809523	0.944254269	0.666796252	1.523932884	1.070965029	2.034717922	1.777909362	1.462219882
beta-Alanine	0.025096381	0.010978869	nan	nan	0.018380706	nan	0.022022179	0.087433175	0.244055679	nan	nan	0.080220353	nan	nan	nan	0.182027197	0.358475816	nan	0.117229147	nan	nan	0.100740256	0.126790239	0.141665427	nan
beta-Aminoisobutyric-acid	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan
Carnosine	1.092130259	0.80819183	0.038208519	0.13901073	1.18890796	0.297385693	0.334546958	0.814048918	0.39546542	nan	0.34670157	1.597156348	0.100261187	nan	nan	2.917780269	4.177374212	0.052263119	1.699506735	0.165565101	0.952622465	1.792970593	1.805197736	2.005073644	0.564045893
Citrulline	0.27532737	0.292911469	0.197983714	0.283149635	0.559004806	0.471958613	0.602854445	0.582560965	0.749584567	0.2201716	0.273369002	0.375366089	0.198769079	0.238274139	0.446656075	0.570735415	0.780875481	0.207283003	0.467694802	0.165103567	0.34889775	0.425218066	0.863840813	0.913997035	0.546804341
Cystathionine 1	0.00644278	0.006663272	0.007439062	0.025155985	0.016055746	0.210971925	0.141108192	0.048772611	0.068361347	0.008503804	0.009791588	0.011798087	0.005455276	0.015737981	0.034826221	0.011447363	0.010512441	0.040243017	0.059265566	0.016942555	0.05943929	0.063251124	0.087288036	0.15818959	0.04588458
Cysteine	0.007184339	0.007926017	0.005928696	0.008335149	0.009407957	0.009345517	0.011468264	0.006156594	0.32339767	0.009498923	0.008261645	0.006177236	0.006249683	0.008224381	0.008420706	0.006262872	0.011140151	0.007094066	0.005460824	0.0054899	0.006978747	0.005586589	0.011285869	0.011987913	0.008651523
Ethanolamine	0.420822481	0.458651155	0.374513573	0.502156855	0.626436452	0.807413001	0.927426344	0.49371753	0.928965293	0.499766411	0.40735789	0.432632738	0.386485942	0.540122761	0.701308252	0.323481624	0.285870983	0.446936519	0.258577733	0.307718689	0.503710568	0.463019657	0.62965855	0.627453319	0.508904097
gamma-Amino-N-butyric-acid	0.009658495	0.010055502	0.010815821	0.013611956	0.013143297	0.018154037	0.030290229	0.019382926	0.017337464	0.010572549	0.009061414	0.013597361	0.009333513	0.012275383	0.022236877	0.011248935	0.011675164	0.012206612	0.014628687	0.011744384	0.013667614	0.015130899	0.02405606	0.023181311	0.016968613
Glutamic Acid	1.225923571	1.839106573	0.746240669	1.199564899	2.38051725	1.287807779	1.886021671	2.437844831	20.43367231	1.165135998	1.223679149	1.848372729	1.715200631	1.323284223	1.642793933	2.444148483	4.340116486	1.276579988	2.747251824	0.954580446	1.449739759	2.139309449	2.879531198	3.254888166	2.064277182
Glutamine	4.866331603	5.007802752	3.680006771	4.981987109	5.990116781	4.684215639	5.958360197	5.562048673	9.775881213	3.289020621	3.584043502	6.132106505	3.126715222	3.566011473	3.996486777	9.230486456	12.98178806	3.583510818	6.83480503	2.496239293	5.196951511	7.388216498	9.195043404	10.42552864	5.433081567
Glycine	3.313495853	3.030784113	2.058848348	2.916462822	3.810690117	3.289610882	4.057742319	4.074098237	11.67123522	2.613450402	2.656778769	3.95825247	2.156468535	2.729379187	2.86457443	6.182644726	7.499073134	2.302874875	5.148819741	1.8076388	3.401209505	3.99489267	5.522328102	6.116442352	3.045975723
Histidine	0.383774697	0.376589826	0.319997174	0.524348097	0.63421004	0.555651115	0.717287679	0.805984388	1.421024324	0.315885004	0.308319659	0.512082819	0.302363431	0.359389821	0.553709941	0.718907144	0.974235104	0.340361644	0.559059987	0.236197189	0.516879105	0.513427646	0.801059059	0.913505644	0.460388644
Homocysteine	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan
Hydroxylysine	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan
Hydroxyproline	0.179758454	0.168450536	0.108654369	0.119092376	0.117440937	0.102958015	0.09837674	0.101361713	0.157958092	0.10768402	0.127984855	0.14647813	0.067116867	0.105762216	0.098930692	0.218136287	0.270846951	0.063351413	0.175147165	0.047432669	0.120576544	0.147702964	0.155275515	0.137939899	0.101444188
Isoleucine	0.320658559	0.346657072	0.356383233	0.50090817	0.553497868	0.526601977	0.754421796	0.486100877	1.258759652	0.370013057	0.31120296	0.403806149	0.365583372	0.404414731	0.573323992	0.352848445	0.475596053	0.374538505	0.346429572	0.290286204	0.439609756	0.381320554	0.622302105	0.716565493	0.463741365
Leucine	0.643754865	0.705778535	0.714104841	1.019055493	1.104771164	1.127901102	1.66054163	0.903365342	3.55323041	0.784258611	0.65089688	0.831923192	0.755910491	0.878312271	1.233747008	0.706363737	0.955744903	0.721264611	0.740717579	0.559995053	0.860132607	0.773059136	1.275787693	1.425570199	0.974563714
Lysine	0.644683746	0.568794703	0.501368632	0.774932337	0.928588549	0.890435804	1.192180001	0.730487164	2.691160686	0.664532255	0.640667842	0.804225029	0.536617261	0.691709219	0.913624949	0.892132285	1.110960378	0.603159671	0.698409921	0.443005032	0.766692654	0.71290051	1.249461599	1.529908396	0.890246456
Methionine	0.216230369	0.225061054	0.221559181	0.322509279	0.337670947	0.364538971	0.528449152	0.279590984	1.075149691	0.272271641	0.234539262	0.267450254	0.226444938	0.310838282	0.404968954	0.239883779	0.297965045	0.232929606	0.239137713	0.185531232	0.289818694	0.260077589	0.404528096	0.45349881	0.317317971
Ornithine	0.054586971	0.048252058	0.032098616	0.040249552	0.046672886	0.052583668	0.056926437	0.341631914	0.092730773	0.046316381	0.047887817	0.052823655	0.040936466	0.057886632	0.058829967	0.083109091	0.094136928	0.039759686	0.06775747	0.028846108	0.046202471	0.049948812	0.061459564	0.070071459	0.045055154
Phenylalanine	0.416848714	0.449664521	0.394630127	0.603148897	0.594242736	0.623387139	0.878642282	0.522228648	1.877237234	0.539625556	0.45199315	0.529085933	0.439365847	0.62926929	0.686508685	0.505419765	0.621939514	0.445058756	0.458591193	0.376385529	0.539206983	0.490280589	0.749631942	0.864998158	0.620629359
Phosphoethanolamine	2.455502925	2.464778483	2.051756185	2.039917595	1.924488623	2.507844314	3.211709831	1.939795856	nan	2.708692941	2.314914606	1.823740525	2.128121951	2.471528408	2.582371236	1.364509568	1.425590497	1.89175218	1.40412918	1.570520755	1.688753163	1.603183475	2.337375109	2.06857712	2.182791332
Proline	0.469864926	0.412564192	0.455658439	0.570551728	0.621731856	0.706909601	0.721294306	0.82590372	1.557335924	0.534387163	0.520213709	0.509282019	0.45019905	0.529998147	0.870074857	0.542436892	0.690242657	0.438948695	0.489531174	0.304894288	0.546479001	0.462418803	0.731939362	0.832806617	0.533752509
Sarcosine	0.007938492	0.007318694	0.005477426	0.007381623	0.010373397	0.012355784	0.01008862	0.011232211	0.022932945	0.005653976	0.006252786	0.009553135	0.005032796	0.006433898	0.011128179	0.01403858	0.015972463	0.006073764	0.013195978	0.004740973	0.008655078	0.008678053	0.015988966	0.017576189	0.010042056
Serine	1.367503493	1.362809398	1.26816243	1.608765515	1.964240835	1.930688042	2.336727667	3.143401271	4.36072624	1.419499851	1.304527544	1.649672099	1.121137643	1.447447307	1.953677242	2.187317279	2.986658169	1.238679294	2.16522654	0.963462369	1.643245281	1.938856518	2.872097474	3.280474507	1.969613738
Taurine	18.29482535	18.52354513	18.4276287	22.99916571	27.13250308	27.98762176	32.65740482	25.18862359	34.2344448	19.90355621	17.77312552	22.31203838	18.44066547	20.23921332	27.95827365	23.97628065	28.12934275	19.28933558	24.10702623	15.69308648	23.02568822	24.9120342	29.28660272	30.40692752	25.66013341
Threonine	0.889620287	0.973892717	0.988788758	1.094298788	1.158055934	1.136183495	1.615156208	1.467275012	2.786443586	0.976982706	0.854863691	1.004088202	0.82872844	1.052423876	1.305088393	1.147009929	1.489322897	0.86516639	1.194213238	0.674781752	1.010616491	1.108690916	1.577733984	1.783740166	1.203949805
Tryptophan	0.149938235	0.159249869	0.146468866	0.205972549	0.250006013	0.245244835	0.354832729	0.214725106	0.557239547	0.20988086	0.172124559	0.185243204	0.157387624	0.225513093	0.293837466	0.180679115	0.239808977	0.158461365	0.183257929	0.158109221	0.200297678	0.185900976	0.304159327	0.35884696	0.240805404
Tyrosine	0.389115173	0.390050573	0.345611795	0.507517837	0.543232186	0.561750985	0.682875894	0.460413753	1.413645059	0.457148018	0.418130308	0.467003814	0.350915352	0.520050513	0.603321802	0.430089626	0.54532257	0.368996062	0.39129048	0.325214558	0.477005017	0.456229034	0.679016221	0.76260179	0.553426707
Valine	0.500923915	0.546243378	0.535797901	0.770332487	0.856299456	0.847836959	1.168529795	0.718491773	2.062026204	0.560697776	0.489838899	0.619512075	0.558893987	0.621187	0.924951121	0.578401296	0.80349019	0.556441128	0.56796064	0.415474734	0.668827738	0.590252443	0.962817925	1.081792282	0.729232934
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	formula	mz	neutral_mass	refmet_name	rt
1-Methylhistidine	C7H11N3O2	340.6	169.0851	1-Methylhistidine	4.1
3-Methylhistidine	C7H11N3O2	340.6	169.0851	3-Methylhistidine	4.3
Alanine	C3H7NO2	260.3	89.0477	Alanine	13.3
alpha-Aminoadipic-acid	C6H11NO4	332.3	161.0688	Aminoadipic acid	15.07
alpha-Amino-N-butyric-acid	C4H9NO2	274.3	103.0633	2-Aminobutyric acid	17.26
Anserine	C10H16N4O3	206.3	240.1222	Anserine	5.61
Arginine	C6H14N4O2	345.3	174.1117	Arginine	5.1
Asparagine	C4H8N2O3	303.3	132.0535	Asparagine	4.4
Aspartic Acid	C4H7NO4	304.3	133.0375	Aspartic acid	7.7
beta-Alanine	C3H7NO2	260.3	89.0477	beta-Alanine	10.1
beta-Aminoisobutyric-acid	C4H9NO2	274.3	103.0633	Aminoisobutyric acid	15.35
Carnosine	C9H14N4O3	199.3	226.1066	Carnosine	5.1
Citrulline	C6H13N3O3	346.3	175.0957	Citrulline	9.3
Cystathionine 1	C7H14N2O4S	282.3	222.0674	Cystathionine	17.55
Cysteine	C3H7NO2S	291.3	121.0197492	Cysteine	18.76
Ethanolamine	C2H7NO	232.3	61.0528	Ethanolamine	6.36
gamma-Amino-N-butyric-acid	C4H9NO2	274.3	103.0633	gamma-Aminobutyric acid	13.7
Glutamic Acid	C5H9NO4	318.35	147.0532	Glutamic acid	9.5
Glutamine	C5H10N2O3	317.35	146.0691	Glutamine	5.78
Glycine	C2H5NO2	246.25	75.032	Glycine	6.4
Histidine	C6H9N3O2	163.9	155.0695	Histidine	3.7
Homocysteine	C4H9NO2S	303.3	135.0353992	Homocysteine	25.59
Hydroxylysine	C6H14N2O3	252.3	162.1004	5-Hydroxylysine	15.9
Hydroxyproline	C5H9NO3	302.2	131.0582432	Hydroxyproline	3.9
Isoleucine	C6H13NO2	302.2	131.0946	Isoleucine	25.07
Leucine	C6H13NO2	302.2	131.0946	Leucine	25.77
Lysine	C6H14N2O2	244.3	146.1055	Lysine	18.73
Methionine	C5H11NO2S	320.2	149.051	Methionine	19.97
Ornithine	C5H12N2O2	237.3	132.0899	Ornithine	17.45
Phenylalanine	C9H11NO2	336.3	165.079	Phenylalanine	27.15
Phosphoethanolamine	C2H8NO4P	312.2	141.0191	Phosphoethanolamine	4.58
Proline	C5H9NO2	286.3	115.0633	Proline	15.4
Sarcosine	C3H7NO2	260.3	89.0477	Sarcosine	8.4
Serine	C3H7NO3	276.25	105.0426	Serine	5.69
Taurine	C2H7NO3S	296.2	125.0147	Taurine	5.28
Threonine	C4H9NO3	290.3	119.0582	Threonine	11.4
Tryptophan	C11H12N2O2	375.3	204.0899	Tryptophan	28.91
Tyrosine	C9H11NO3	352.3	181.0739	Tyrosine	19.68
Valine	C5H11NO2	288.3	117.079	Valine	20.47
METABOLITES_END
#END