#METABOLOMICS WORKBENCH efahy_20230425_000043 DATATRACK_ID:3939 STUDY_ID:ST002622 ANALYSIS_ID:AN004294 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 White
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           	BC49E4EF-E2FE-4269-BAF0-461F768BD95D	90217017014	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=12feb21_25.RAW
SUBJECT_SAMPLE_FACTORS           	0BD282C7-7832-4581-9089-08A32D557034	90218017014	Group:Training | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=12feb21_26.RAW
SUBJECT_SAMPLE_FACTORS           	955498F4-70A0-4D50-A2BA-619A8FED8FEF	90222017014	Group:Training | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=12feb21_27.RAW
SUBJECT_SAMPLE_FACTORS           	CFE06932-9314-4BCC-B2D9-73883D5FCDFB	90223017014	Group:Training | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=12feb21_28.RAW
SUBJECT_SAMPLE_FACTORS           	3719CB62-B551-49BE-94A0-E51DFE13D30D	90225017014	Group:Training | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=12feb21_29.RAW
SUBJECT_SAMPLE_FACTORS           	0559B193-BED3-4170-B045-10A2B6441CB6	90229017014	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=12feb21_30.RAW
SUBJECT_SAMPLE_FACTORS           	90CFE5A4-76FE-4458-A2B1-A66F0B60118E	90232017014	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=12feb21_31.RAW
SUBJECT_SAMPLE_FACTORS           	F0D83B29-8EFA-4CDE-B1AA-2358AC220ECF	90237017014	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=12feb21_32.RAW
SUBJECT_SAMPLE_FACTORS           	FCE9ABE6-B60B-4934-BAE5-56AF8B11ECEC	90239017014	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=12feb21_33.RAW
SUBJECT_SAMPLE_FACTORS           	69FD4884-786D-4F2A-97B1-6174FBD25D60	90248017014	Group:Control | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=12feb21_34.RAW
SUBJECT_SAMPLE_FACTORS           	07AF7369-F082-4CA7-99D5-D973F4A162C9	90252017014	Group:Control | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=12feb21_35.RAW
SUBJECT_SAMPLE_FACTORS           	2479BEE5-2A38-4D09-B15B-B1715F561A9F	90254017014	Group:Training | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=12feb21_37.RAW
SUBJECT_SAMPLE_FACTORS           	04C84D7E-FC8C-422F-AE4B-CAFADB63407B	90259017014	Group:Training | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=12feb21_38.RAW
SUBJECT_SAMPLE_FACTORS           	F9BEE1FA-E2DB-4BE4-A79C-99D585D6FD17	90265017014	Group:Control | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=12feb21_39.RAW
SUBJECT_SAMPLE_FACTORS           	A77AC89A-1D9E-4516-9DA4-2BE99C8126EF	90266017014	Group:Control | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=12feb21_40.RAW
SUBJECT_SAMPLE_FACTORS           	2B969165-1A52-43AA-8FD9-39AFA62F094F	90267017014	Group:Training | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=12feb21_41.RAW
SUBJECT_SAMPLE_FACTORS           	22D700B9-EDD0-4BC8-8155-EB9C39417F81	90280017014	Group:Training | Timepoint:4 weeks of training | Sex:Male	raw_file=12feb21_42.RAW
SUBJECT_SAMPLE_FACTORS           	1CA4210C-3CE6-4A5A-996B-673EBDEB3B81	90281017014	Group:Training | Timepoint:4 weeks of training | Sex:Male	raw_file=12feb21_43.RAW
SUBJECT_SAMPLE_FACTORS           	9F3E1040-D409-421E-B635-2572DC20ED89	90283017014	Group:Training | Timepoint:4 weeks of training | Sex:Male	raw_file=12feb21_44.RAW
SUBJECT_SAMPLE_FACTORS           	569A9229-04E8-414A-A195-FE9E8F1B66AB	90289017014	Group:Training | Timepoint:4 weeks of training | Sex:Male	raw_file=12feb21_45.RAW
SUBJECT_SAMPLE_FACTORS           	E4271AF1-899A-4A65-9D8D-BF18CEE3F1CF	90292017014	Group:Training | Timepoint:4 weeks of training | Sex:Male	raw_file=12feb21_46.RAW
SUBJECT_SAMPLE_FACTORS           	A9CE3E3D-31A0-4443-8A7F-8FD831D79248	90410017014	Group:Training | Timepoint:4 weeks of training | Sex:Female	raw_file=12feb21_47.RAW
SUBJECT_SAMPLE_FACTORS           	3D5BC47C-BB3D-45A2-8DB8-D7ADCD51997C	90412017014	Group:Training | Timepoint:4 weeks of training | Sex:Female	raw_file=15feb21_25.RAW
SUBJECT_SAMPLE_FACTORS           	89D6F615-D17C-4EB9-88EB-A602940FF179	90416017014	Group:Training | Timepoint:4 weeks of training | Sex:Female	raw_file=15feb21_26.RAW
SUBJECT_SAMPLE_FACTORS           	FE012DC0-AF32-4C70-A4D4-F042B8BC4EC6	90420017014	Group:Training | Timepoint:4 weeks of training | Sex:Female	raw_file=15feb21_27.RAW
SUBJECT_SAMPLE_FACTORS           	6D680EA2-C62B-4A35-8B6E-2ED6A79CB017	90421017014	Group:Training | Timepoint:1 week of training or control time | Sex:Male	raw_file=15feb21_28.RAW
SUBJECT_SAMPLE_FACTORS           	53F914B0-FD4F-4340-84A6-48341EAB3798	90422017014	Group:Training | Timepoint:1 week of training or control time | Sex:Male	raw_file=15feb21_29.RAW
SUBJECT_SAMPLE_FACTORS           	D350D633-8D95-4783-99F2-BB8294D2EC32	90423017014	Group:Training | Timepoint:1 week of training or control time | Sex:Male	raw_file=15feb21_30.RAW
SUBJECT_SAMPLE_FACTORS           	0DBFEB04-1B58-43CF-BAFD-9AA9915B67F6	90426017014	Group:Training | Timepoint:1 week of training or control time | Sex:Male	raw_file=15feb21_31.RAW
SUBJECT_SAMPLE_FACTORS           	10E282EB-1DBA-406E-BD5D-81027083A01D	90430017014	Group:Training | Timepoint:1 week of training or control time | Sex:Male	raw_file=15feb21_32.RAW
SUBJECT_SAMPLE_FACTORS           	4E974304-21EB-42E8-A729-A7FB6B406E64	90439017014	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=15feb21_33.RAW
SUBJECT_SAMPLE_FACTORS           	6527EC12-E7EB-4F17-BF0A-0AC7CD1819A0	90441017014	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=15feb21_34.RAW
SUBJECT_SAMPLE_FACTORS           	AEB1611A-F29E-43F8-B9F3-A2BC4F9EB504	90444017014	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=15feb21_35.RAW
SUBJECT_SAMPLE_FACTORS           	FDA87A8D-3634-4C42-9A1A-0EA03B58BB01	90449017014	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=15feb21_37.RAW
SUBJECT_SAMPLE_FACTORS           	CDCFA3F1-07ED-4737-A36D-15EFEC325AA5	90450017014	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=15feb21_38.RAW
SUBJECT_SAMPLE_FACTORS           	B73AB139-7210-4498-9CCF-E1DBE6EBA71C	90559017014	Group:Training | Timepoint:1 week of training or control time | Sex:Female	raw_file=15feb21_39.RAW
SUBJECT_SAMPLE_FACTORS           	EA5C8932-9325-4DA5-96BB-50CD49CEDD10	90560017014	Group:Training | Timepoint:1 week of training or control time | Sex:Female	raw_file=15feb21_40.RAW
SUBJECT_SAMPLE_FACTORS           	0645F621-878C-4C9B-84A6-58862BAA17D9	90564017014	Group:Training | Timepoint:1 week of training or control time | Sex:Female	raw_file=15feb21_41.RAW
SUBJECT_SAMPLE_FACTORS           	68083256-8DAA-4185-B446-0CAF600474B5	90567017014	Group:Training | Timepoint:1 week of training or control time | Sex:Female	raw_file=15feb21_42.RAW
SUBJECT_SAMPLE_FACTORS           	B137E81D-A9DE-4E3A-8E2B-AD6C22920B7E	90576017014	Group:Training | Timepoint:2 weeks of training | Sex:Female	raw_file=15feb21_43.RAW
SUBJECT_SAMPLE_FACTORS           	DC8B35E8-4AA8-4829-8569-F223D069620C	90578017014	Group:Training | Timepoint:2 weeks of training | Sex:Female	raw_file=15feb21_44.RAW
SUBJECT_SAMPLE_FACTORS           	8904857C-2073-4BBA-AC7C-1EC239E5BFF7	90581017014	Group:Training | Timepoint:2 weeks of training | Sex:Female	raw_file=15feb21_45.RAW
SUBJECT_SAMPLE_FACTORS           	1F9BD644-303F-43E7-94BE-FF6654306F5E	90585017014	Group:Training | Timepoint:2 weeks of training | Sex:Female	raw_file=15feb21_46.RAW
SUBJECT_SAMPLE_FACTORS           	0409BED3-F9FE-4C06-9920-74F5E5CA04A3	90587017014	Group:Training | Timepoint:2 weeks of training | Sex:Female	raw_file=15feb21_47.RAW
#COLLECTION
CO:SAMPLE_TYPE                   	White 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	90217017014	90218017014	90222017014	90223017014	90225017014	90229017014	90232017014	90237017014	90239017014	90248017014	90252017014	90254017014	90259017014	90265017014	90266017014	90267017014	90280017014	90281017014	90283017014	90289017014	90292017014	90410017014	90412017014	90416017014	90420017014	90421017014	90422017014	90423017014	90426017014	90430017014	90439017014	90441017014	90444017014	90449017014	90450017014	90559017014	90560017014	90564017014	90567017014	90576017014	90578017014	90581017014	90585017014	90587017014
1-Methylhistidine	0.017046908	0.034219745	0.035538927	0.047483391	0.026770724	0.015364486	0.015795141	0.007441887	0.018285385	nan	0.010749459	0.012069135	0.012658321	nan	0.005298375	0.01534842	0.011604366	nan	0.009634719	0.009562921	0.012647755	0.010986954	nan	nan	nan	nan	0.072238897	0.007973066	0.017974487	0.007430752	0.04942941	nan	nan	nan	nan	nan	0.012168889	nan	0.014852575	0.026483104	nan	0.012926758	0.021541972	nan
3-Methylhistidine	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	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan
Alanine	3.059761708	3.793842265	4.986904869	3.765258996	2.349499635	2.673221996	2.574545757	1.382437598	1.393749522	0.713487581	0.882778081	1.165299165	1.101984405	0.727460439	0.803120931	1.182906659	0.977749857	1.508383362	1.687257908	0.882271175	1.304504345	0.748623772	0.897226677	0.875158724	0.771402727	1.275676913	3.074315472	0.72655846	3.413855164	0.856685129	3.225108024	1.578478501	1.236567395	1.469114973	1.614316487	1.135335051	0.641720617	1.066022765	0.820460574	0.870489369	0.855413311	0.890354999	1.28424231	0.778702109
alpha-Aminoadipic-acid	0.010206443	0.009479316	0.013286545	0.011299724	0.008416874	0.010550541	0.012449445	0.007605791	0.006273441	0.006184663	0.0064274	0.011267506	0.007401593	0.007009227	0.009573287	0.007464828	0.007619743	0.008310732	0.007270031	0.007275016	0.008227147	0.007166483	0.007420114	0.008053232	0.007599314	0.008783085	0.013037114	0.007547305	0.011735852	0.007436173	0.015843351	0.010574772	0.008806434	0.008536595	0.008894476	0.013072175	0.006159237	0.012127036	0.013295477	0.011165904	0.01149087	0.011888845	0.018283658	0.012136199
alpha-Amino-N-butyric-acid	0.014261274	0.018155404	0.017530265	0.015485713	0.005569916	0.017622804	0.012656852	0.001601423	0.003791255	0.022269677	0.03854738	0.041445387	0.005331764	nan	0.02696508	0.012225389	0.003448582	0.003423849	0.01266725	0.005382716	0.005851273	0.017839581	0.005518001	0.011794795	0.009926933	0.008465598	0.017228928	0.004742518	0.017020403	0.007308979	0.030881294	0.004652241	0.017474474	0.006088739	0.01137938	0.047040137	0.015962633	0.062021667	0.038269183	0.058824094	0.032076889	0.052960237	0.053744382	0.041402093
Anserine	nan	0.004446225	0.348958272	0.007063595	0.017750836	0.009967799	0.285958765	0.039449692	0.018258048	0.007137578	0.864708021	0.007667618	nan	0.342084795	0.166339314	0.094902419	0.019694835	nan	0.447847365	0.004736343	nan	nan	nan	nan	0.266284896	nan	1.196611188	0.036871528	0.004653086	0.000995801	nan	nan	nan	nan	nan	0.41422238	0.411350818	0.03278141	nan	nan	nan	nan	0.165373052	nan
Arginine	0.532790666	0.725151632	0.858660408	0.801228413	0.476763243	0.623501328	0.590055035	0.261234289	0.416818692	0.191374028	0.214822401	0.33847286	0.320973725	0.171495502	0.308872307	0.352539373	0.211315501	0.3831013	0.373442328	0.209260836	0.325033716	0.278906791	0.258085152	0.295230743	0.21642968	0.324763407	0.634388681	0.184915273	0.671589681	0.215786379	0.61049499	0.373390288	0.319952323	0.372164612	0.435736749	0.336785616	0.173953389	0.398986927	0.297877039	0.303152884	0.306609254	0.325639641	0.489159493	0.293807199
Asparagine	0.64011776	0.87552137	1.027126306	0.87229896	0.500711567	0.596135342	0.634134328	0.30983341	0.401676361	0.185422406	0.251664399	0.286076711	0.276768423	0.199671221	0.271649152	0.284568789	0.2156922	0.344061415	0.39760454	0.190683197	0.326933841	0.218929928	0.202065609	0.218075652	0.2491026	0.28287373	0.679387049	0.167563707	0.665309671	0.174342794	0.73543733	0.367635198	0.277682644	0.301841016	0.363232484	0.287976634	0.154370956	0.325157302	0.266449467	0.242795307	0.270316267	0.240012021	0.418730947	0.266141879
Aspartic Acid	0.547092391	0.787535614	0.842863684	1.00680773	0.537325299	0.481487132	1.765685926	0.322917755	0.434524586	0.215099872	0.236966353	0.512229264	0.345678386	0.340047041	0.319884738	0.41411237	0.259114298	0.3006363	0.327166578	0.2137106	0.339477348	0.389648011	0.309386033	0.524181805	0.346622726	0.359150418	1.023018366	0.169596235	0.793800303	0.207035935	1.77302415	0.461263465	0.353744797	0.34490137	0.376839093	0.838134163	0.162087956	0.694454831	0.412508748	0.548345459	0.378043798	0.419776979	1.135833671	0.400001226
beta-Alanine	0.063010424	0.05198819	0.080037121	0.063463714	0.01826135	0.053889025	0.059921361	0.00129986	0.004116233	nan	0.031332257	0.017534405	nan	nan	0.006286937	0.003270062	nan	nan	0.015433386	nan	nan	nan	0.003795925	0.006568278	0.012945594	0.011440611	0.102089302	nan	0.065360059	nan	0.104049901	0.023395601	0.006105201	0.011615333	0.021808014	0.038817596	0.005035193	0.032523503	0.012872369	0.024162339	0.018639533	0.025707357	0.061481764	0.018266899
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	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan
Carnosine	nan	nan	nan	nan	0.001284894	nan	0.046009653	0.002854428	nan	nan	0.27727289	nan	nan	0.093126664	0.047082811	0.01278585	nan	nan	0.102030757	nan	nan	nan	nan	nan	nan	nan	0.229855399	0.006815844	nan	nan	nan	nan	nan	nan	nan	0.072952289	0.077457709	0.003173226	nan	nan	nan	nan	0.038163203	nan
Citrulline	0.194103358	0.223645451	0.302151566	0.254186788	0.140149584	0.18320374	0.187739326	0.094111569	0.118231464	0.090902812	0.120226738	0.135809008	0.123689079	0.117153724	0.126465439	0.154306707	0.065627549	0.114777069	0.118930332	0.070556871	0.110396335	0.114390303	0.110697103	0.144303042	0.113798794	0.114686856	0.249325157	0.076084593	0.266477407	0.076254599	0.215313575	0.14248863	0.11326959	0.122100137	0.133188766	0.144021967	0.086383464	0.188915663	0.141615039	0.118913066	0.155795441	0.146988003	0.218629204	0.15015359
Cystathionine 1	nan	nan	0.01503174	nan	0.006900602	0.016137316	0.009296429	nan	0.005810274	0.006533434	nan	0.012908867	nan	nan	nan	nan	nan	0.006581181	0.007084748	nan	nan	nan	0.005395994	0.007904354	0.006951191	0.005247372	0.008406214	nan	0.007639706	0.007740942	0.012252055	0.005570039	0.005131723	0.006709663	0.007739132	0.010429444	nan	0.009041342	0.008376084	0.006198318	0.005782536	0.008642135	0.006458837	0.005874967
Cysteine	0.093354984	0.074273151	0.097377558	0.111299616	0.044861512	0.098263683	0.111023326	0.020971667	0.040269861	0.024365756	0.043133044	0.10046666	0.065169732	0.017789049	0.059966769	0.057266504	0.00471899	0.027508975	0.020783821	0.016154135	0.034047142	0.057113044	0.031812258	0.049975132	0.026272751	0.056412818	0.096901195	0.005247822	0.074091208	0.025559862	0.072915173	0.041929796	0.024750183	0.026441096	0.039622137	0.068039129	nan	0.08371423	0.065120069	0.05224375	0.087189403	0.070453042	0.148811106	0.063993448
Ethanolamine	0.133616421	0.135880773	0.19862769	0.154699386	0.108330432	0.113916379	0.177737157	0.05983941	0.074768348	0.087363863	0.088718102	0.127318853	0.141210746	0.070689912	0.106377053	0.144529021	0.049601848	0.061226474	0.070385684	0.043983745	0.066591557	0.089502324	0.088924176	0.119037052	0.10588929	0.056790855	0.138533368	0.036594215	0.134210537	0.041893287	0.201658966	0.083893899	0.066881045	0.058278877	0.073237209	0.150917923	0.061017637	0.13192305	0.105816378	0.117446472	0.130815002	0.121258717	0.16599642	0.123982979
gamma-Amino-N-butyric-acid	0.01960743	0.013705714	0.016925579	0.017050209	0.008583509	0.014001404	0.018964578	0.008215992	0.009733656	0.00253461	0.002806518	0.003082552	0.002638126	0.002602641	0.004260656	0.002904952	0.002725865	0.003813793	0.009343246	0.003360693	0.006833385	0.002281838	0.002792466	0.002589063	0.003979102	0.007418319	0.016811433	0.00347083	0.015375718	0.003649355	0.019778337	0.007730554	0.008110841	0.006040126	0.010202019	0.00414108	0.002199303	0.00408295	0.004011372	0.002846859	0.003469945	0.00355376	0.004628756	0.003076989
Glutamic Acid	2.045720971	2.026143163	2.519494827	2.43404215	1.527591665	1.827946371	3.538969496	1.149713164	1.307309924	1.191518144	1.365373438	2.277028016	1.487381994	1.45380913	1.893886247	1.678466707	0.912583535	1.233213467	1.324724444	1.039457288	1.313643879	1.584317202	1.204786212	1.54665079	1.343629077	1.248956191	2.637768176	0.785001196	1.954868215	0.843742812	3.483065878	1.563157336	1.296584621	1.193269474	1.308849727	2.419233543	0.859625531	2.25821181	1.933599546	1.750711498	2.005696571	1.820295497	3.25940411	1.9764376
Glutamine	3.960700894	4.598165179	5.51099529	5.302374591	2.645753964	3.492000716	3.574449475	1.823750035	2.326751562	1.243248703	1.747069997	1.575378029	1.385828471	1.183179631	1.504064082	1.780486147	0.9182152	1.738895853	2.450811518	1.230299395	1.754573935	1.24340731	1.219146434	1.470793283	1.400128513	2.112950062	5.057990993	1.237217265	4.799614703	1.339212642	4.649319382	2.382671092	1.829599474	1.918465416	2.328086113	1.843932976	1.02032801	1.868678912	1.361095676	1.3932858	1.642268693	1.459468736	2.18073397	1.534050383
Glycine	1.975223203	2.142516592	2.894917237	2.379781256	1.541434996	2.014482339	2.24416586	1.071541973	1.177847984	1.05943843	1.543397563	1.61899001	1.349999201	1.176398886	1.512757958	1.479746536	1.480805923	1.459206995	1.582863502	1.099008281	1.361416098	1.173093217	1.202572034	1.30921729	1.278084058	1.391874209	2.537658369	0.983859223	1.906622153	1.062642961	2.595867611	1.520489627	1.318073857	1.43025551	1.508502945	2.177050815	1.119013556	1.968269087	1.386420769	1.45933896	1.510703781	1.584190563	2.320488187	1.520969874
Histidine	0.196332025	0.268519268	0.268465931	0.281695344	0.15129757	0.207966011	0.191057816	0.078879939	0.127638144	0.055046411	0.056418339	0.051026906	0.090910286	0.032354306	0.06318483	0.093954844	0.079505196	0.070627749	0.097312833	0.015027846	0.093940573	0.034363872	0.088799195	0.07661519	0.090745827	0.104797088	0.23573242	0.07274337	0.228737752	0.071785218	0.217569653	0.161620384	0.104803595	0.107300527	0.124600753	0.091076291	0.057675638	0.091766803	0.067711767	0.078985611	0.103973185	0.083150251	0.102673418	0.073112068
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	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan
Hydroxylysine	nan	nan	nan	0.001923358	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	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan
Hydroxyproline	0.029677231	0.026918167	0.03763015	0.032100329	0.020588178	0.028106969	0.02679619	0.015736294	0.015595267	0.011710389	0.013350904	0.01571128	0.013906584	0.012317686	0.012754567	0.013447831	0.015961124	0.02557166	0.021279212	0.013581302	0.01628473	0.011978402	0.013402393	0.014075666	0.011626466	0.024773847	0.053218966	0.016606905	0.032779287	0.018516826	0.039041304	0.02491421	0.020007993	0.021658691	0.030674102	0.024619941	0.015084164	0.025734061	0.020105263	0.019557077	0.019716455	0.0192468	0.032342093	0.017832782
Isoleucine	0.450120784	0.564819687	0.689956835	0.605100697	0.36912401	0.434648694	0.457894218	0.24466471	0.356720357	0.180501953	0.210516737	0.241751385	0.24576558	0.143010002	0.262903781	0.275703001	0.200619136	0.254698001	0.291053105	0.165080286	0.254307382	0.218231662	0.18714988	0.216853037	0.183147842	0.232586746	0.484379802	0.132888023	0.490340869	0.151226129	0.563076102	0.293052498	0.248871369	0.253473845	0.29810958	0.260073482	0.139523589	0.340240555	0.241943157	0.250153363	0.273911231	0.259119728	0.390126431	0.281131893
Leucine	1.072777546	1.40755684	1.623724272	1.599090242	0.906247053	1.056782803	1.173571522	0.598263565	0.92237384	0.38656046	0.410160149	0.552320003	0.511293644	0.312929521	0.543078242	0.574396358	0.396838957	0.631418545	0.712124781	0.386277455	0.631425601	0.46775463	0.393618272	0.427516209	0.350024661	0.527237752	1.170356733	0.30038852	1.278958826	0.322144491	1.337112098	0.705349655	0.578672921	0.61543657	0.711686683	0.527785758	0.283294944	0.627106672	0.493722452	0.490172657	0.540083636	0.531443844	0.795525502	0.550189779
Lysine	0.793532382	0.949703556	1.203850691	1.128755866	0.612080646	0.707226786	0.693118661	0.340616104	0.492047326	0.335311546	0.380018607	0.504973206	0.527768007	0.295176057	0.48616571	0.586053646	0.368820743	0.553984206	0.477135798	0.293093197	0.446610543	0.388558354	0.359283498	0.424457634	0.320296647	0.470838652	0.832111426	0.278069178	0.765523047	0.319895169	0.812105475	0.451465153	0.417705441	0.470557386	0.589118705	0.56600629	0.305505343	0.713122283	0.473700251	0.546923569	0.556236138	0.549826594	0.750719602	0.552903851
Methionine	0.356993876	0.455923803	0.591547368	0.57683574	0.322329851	0.395280511	0.411201482	0.217788486	0.346639761	0.136046907	0.124266745	0.182526631	0.188209361	0.101119611	0.179557642	0.213416209	0.127987044	0.265487567	0.249962726	0.124409826	0.23583379	0.149311453	0.136998146	0.140281782	0.119379276	0.19076818	0.433341039	0.115059825	0.489552563	0.11456115	0.458299507	0.263717626	0.228281692	0.222197714	0.266204478	0.168754896	0.092562296	0.196811946	0.167697295	0.154918056	0.182242646	0.188367079	0.276789383	0.192391253
Ornithine	0.083124606	0.130422244	0.141776156	0.127738647	0.071758978	0.114554889	0.065325981	0.041222838	0.049038766	0.033402068	0.026372868	0.055398523	0.052411653	0.030884438	0.037419572	0.058187663	0.22455919	0.056341444	0.049864124	0.034453516	0.043647484	0.034996471	0.038027634	0.046941296	0.034222863	0.046353271	0.10857118	0.03449542	0.099002783	0.035651364	0.103376076	0.063909437	0.047844402	0.046851478	0.067687107	0.036138776	0.032027581	0.062199642	0.045516783	0.038058124	0.048969497	0.050029393	0.057884077	0.044070534
Phenylalanine	0.889921851	1.197339391	1.503353434	1.494118259	0.758757576	0.972347815	1.088351079	0.543993328	0.89414571	0.328596467	0.290562082	0.457253671	0.40076786	0.250017091	0.441360328	0.483693546	0.319091019	0.607064248	0.672343538	0.3099292	0.541109214	0.375189493	0.347758423	0.357529182	0.290327491	0.469012592	1.094841893	0.296447835	1.27981983	0.271574337	1.239862084	0.670709597	0.601499249	0.566031933	0.656822224	0.431571419	0.23074412	0.492062274	0.397731797	0.38669031	0.448513623	0.460158554	0.650947989	0.435021849
Phosphoethanolamine	0.71938068	0.603413823	0.717927603	0.698307292	0.660303717	0.568641622	1.603227634	0.567494416	0.549965131	0.624316714	0.707201148	0.926325165	0.818368042	0.785218853	0.734073877	0.852217486	0.493540803	0.587658025	0.543552952	0.436990418	0.520111454	0.937130584	0.613661021	0.88345367	0.678569508	0.524148142	0.932933027	0.39808609	0.664966814	0.4314795	1.556600996	0.587402064	0.462032164	0.491685424	0.560133412	1.31790182	0.404887851	1.203482842	0.699570336	1.101433315	0.805812092	0.845653861	1.699177916	0.906340788
Proline	0.403125423	0.459126046	0.604497442	0.503619997	0.313231681	0.405369167	0.387834586	0.197290575	0.240876924	0.160363791	0.180519554	0.245055051	0.27126587	0.173825647	0.220405992	0.27171426	0.194343193	0.252835933	0.207735	0.154001094	0.223590549	0.191679611	0.205727879	0.222781149	0.172226754	0.226355758	0.421943045	0.153939185	0.361875282	0.163182321	0.42451475	0.237759328	0.19820574	0.217544983	0.278152005	0.249907851	0.141635537	0.293836607	0.22086805	0.227861148	0.250686484	0.243251551	0.348436393	0.235047211
Sarcosine	0.002531291	0.002289689	0.0035824	0.003410681	0.001739687	0.003426188	0.003211779	0.001072598	0.001759513	0.001379343	0.002779793	0.002705252	0.001827442	0.002206158	0.002651034	0.003100002	0.001483729	0.001755029	0.002021932	0.001198761	0.001865709	0.002332437	0.001339219	0.001471202	0.002147778	0.001737961	0.003214782	0.001044671	0.001808536	0.001478444	0.003541996	0.001625183	0.001181671	0.00178222	0.001759979	0.003733567	0.001952383	0.00389856	0.001426195	0.002100447	0.002431992	0.002809681	0.004154991	0.003010745
Serine	1.142027243	1.434894817	1.849192284	1.565938563	0.922193083	1.27533002	1.062955275	0.551608023	0.660207264	0.39404869	0.482764499	0.639913536	0.624240039	0.433259626	0.530480824	0.689632521	0.994127645	0.64437307	0.719317226	0.409456561	0.636205376	0.464841988	0.557665491	0.605210895	0.502787359	0.660031052	1.481605832	0.405259942	1.341788748	0.461550642	1.466802569	0.890505512	0.668052302	0.746255407	0.868444188	0.709873953	0.422012007	0.83909313	0.644554679	0.603583846	0.648449278	0.659418622	0.983649945	0.639627518
Taurine	7.325510874	8.101254543	9.856992743	8.514298398	6.440114833	6.502186617	8.994615171	4.716494467	5.189942545	4.282177717	5.019262089	5.408889851	5.071433297	4.992806179	5.599502024	5.798540094	3.99000782	4.832545135	5.688506406	3.940537406	4.61534896	4.972759028	4.994225284	5.269782428	5.066055145	4.179000485	8.514631725	3.285923805	8.069373002	3.59164102	9.622212959	6.07364372	4.664560872	5.224151262	5.28122251	7.374635547	3.865085142	6.144996536	5.282683169	5.210042067	5.569894589	5.765419592	7.37658284	5.466803675
Threonine	0.753262702	0.982453466	1.325923425	1.131361516	0.65884196	0.749055808	0.753876418	0.383365327	0.456573924	0.25749535	0.329178075	0.388326347	0.389693456	0.26860215	0.350835404	0.433694954	0.392307265	0.459797422	0.463536222	0.294470936	0.435539084	0.304126399	0.295462749	0.345405519	0.269598463	0.400852307	0.929824742	0.276980946	0.845634661	0.299624671	0.890120235	0.499646912	0.456950519	0.395725263	0.48872058	0.364677648	0.207909297	0.479826925	0.371174833	0.372934807	0.396371715	0.425226677	0.578252092	0.390615698
Tryptophan	0.29237806	0.381522862	0.486719878	0.434717517	0.240099097	0.27957883	0.330762571	0.171711565	0.232761	0.101278876	0.097385578	0.133822049	0.124142878	0.081557018	0.131027244	0.155700668	0.097247873	0.168448714	0.1935867	0.091931355	0.162352004	0.119438926	0.116688944	0.119669855	0.094928349	0.166156379	0.355570197	0.086057037	0.397033877	0.090570207	0.378477506	0.219265539	0.172351896	0.167648602	0.210779713	0.140507072	0.071893341	0.172300355	0.12733771	0.119606774	0.149109683	0.153637567	0.202748322	0.146322957
Tyrosine	0.913083726	1.17003073	1.436159157	1.391359875	0.779845289	0.995336473	1.059092777	0.573542613	0.764184126	0.299887377	0.28632652	0.383620237	0.351087284	0.231015393	0.357552665	0.435585191	0.276139055	0.496934239	0.628894681	0.272913209	0.480035507	0.33277434	0.326560227	0.303587101	0.301419795	0.453325601	1.081758284	0.260367628	1.213320673	0.240260234	1.082958211	0.590574596	0.468971807	0.491438502	0.5658763	0.352070405	0.205912865	0.412452487	0.345720101	0.337918687	0.380124693	0.377598857	0.570890892	0.397923153
Valine	0.729302396	0.912066415	1.149550042	1.078019666	0.624655974	0.729347555	0.793303894	0.394704668	0.563910418	0.306015638	0.347878841	0.393073083	0.410681694	0.233972847	0.382432959	0.436945473	0.319930293	0.437281022	0.413545535	0.291286426	0.407899275	0.342777436	0.323363039	0.415436968	0.343119617	0.436637404	0.830458188	0.273992015	0.891027758	0.281272368	0.870931533	0.447273537	0.365674095	0.41669757	0.480800877	0.410855424	0.208112278	0.577886333	0.386969262	0.411128439	0.418780954	0.404524064	0.649110477	0.444798362
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