#METABOLOMICS WORKBENCH Karin_20181016_031851 DATATRACK_ID:1542 STUDY_ID:ST001077 ANALYSIS_ID:AN001759 PROJECT_ID:PR000721
VERSION             	1
CREATED_ON             	October 24, 2018, 2:13 pm
#PROJECT
PR:PROJECT_TITLE                 	Multi-platform metabolomics data from Ndufs4-/- skeletal muscles
PR:PROJECT_TYPE                  	Multi-platform metabolomics study
PR:PROJECT_SUMMARY               	Multi-platform metabolomics analysis of white quadriceps and soleus skeletal
PR:PROJECT_SUMMARY               	muscles from the Ndufs4 knockout (Ndufs4-/-) mouse model of human Leigh
PR:PROJECT_SUMMARY               	syndrome.
PR:INSTITUTE                     	North-West University
PR:LAST_NAME                     	Louw
PR:FIRST_NAME                    	Roan
PR:ADDRESS                       	Hofman Street
PR:EMAIL                         	Roan.Louw@nwu.ac.za
PR:PHONE                         	+27 18 299 4074
#STUDY
ST:STUDY_TITLE                   	Multi-platform metabolomics data from Ndufs4-/- skeletal muscles (part-II)
ST:STUDY_TYPE                    	Targeted LC-MS/MS of Ndufs4-/- soleus muscles
ST:STUDY_SUMMARY                 	Targeted analysis of amino acids and acylcarnitines in mouse Ndufs4-/- and WT
ST:STUDY_SUMMARY                 	soleus muscles
ST:INSTITUTE                     	North-West University
ST:LAST_NAME                     	Louw
ST:FIRST_NAME                    	Roan
ST:ADDRESS                       	Hofman Street
ST:EMAIL                         	Roan.Louw@nwu.ac.za
ST:PHONE                         	+27 18 299 4074
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:GENOTYPE_STRAIN               	Ndufs4, https://www.jax.org/strai n/02705 8
SU:AGE_OR_AGE_RANGE              	45-50 days
SU:GENDER                        	Male
SU:ANIMAL_ANIMAL_SUPPLIER        	Jackson Laboratory (ME, USA)
SU:ANIMAL_LIGHT_CYCLE            	12:12 h
SU:ANIMAL_FEED                   	Rodent Breeder, Cat. #RM1845, LabChef, Nutritionhub
SU:ANIMAL_WATER                  	ad libitum
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	Ms_1	Genotype:WT	Muscle type=Soleus
SUBJECT_SAMPLE_FACTORS           	-	Ms_3	Genotype:WT	Muscle type=Soleus
SUBJECT_SAMPLE_FACTORS           	-	Ms_6	Genotype:WT	Muscle type=Soleus
SUBJECT_SAMPLE_FACTORS           	-	Ms_7	Genotype:WT	Muscle type=Soleus
SUBJECT_SAMPLE_FACTORS           	-	Ms_9	Genotype:WT	Muscle type=Soleus
SUBJECT_SAMPLE_FACTORS           	-	Ms_11	Genotype:WT	Muscle type=Soleus
SUBJECT_SAMPLE_FACTORS           	-	Ms_13	Genotype:WT	Muscle type=Soleus
SUBJECT_SAMPLE_FACTORS           	-	Ms_15	Genotype:WT	Muscle type=Soleus
SUBJECT_SAMPLE_FACTORS           	-	Ms_16	Genotype:WT	Muscle type=Soleus
SUBJECT_SAMPLE_FACTORS           	-	Ms_18	Genotype:WT	Muscle type=Soleus
SUBJECT_SAMPLE_FACTORS           	-	Ms_20	Genotype:WT	Muscle type=Soleus
SUBJECT_SAMPLE_FACTORS           	-	Ms_22	Genotype:WT	Muscle type=Soleus
SUBJECT_SAMPLE_FACTORS           	-	Ms_25	Genotype:WT	Muscle type=Soleus
SUBJECT_SAMPLE_FACTORS           	-	Ms_27	Genotype:WT	Muscle type=Soleus
SUBJECT_SAMPLE_FACTORS           	-	Ms_28	Genotype:WT	Muscle type=Soleus
SUBJECT_SAMPLE_FACTORS           	-	Ms_30	Genotype:WT	Muscle type=Soleus
SUBJECT_SAMPLE_FACTORS           	-	Ms_31	Genotype:WT	Muscle type=Soleus
SUBJECT_SAMPLE_FACTORS           	-	Ms_32	Genotype:WT	Muscle type=Soleus
SUBJECT_SAMPLE_FACTORS           	-	Ms_33	Genotype:WT	Muscle type=Soleus
SUBJECT_SAMPLE_FACTORS           	-	Ms_36	Genotype:WT	Muscle type=Soleus
SUBJECT_SAMPLE_FACTORS           	-	Ms_39	Genotype:WT	Muscle type=Soleus
SUBJECT_SAMPLE_FACTORS           	-	Ms_2	Genotype:Ndufs4-/-	Muscle type=Soleus
SUBJECT_SAMPLE_FACTORS           	-	Ms_4	Genotype:Ndufs4-/-	Muscle type=Soleus
SUBJECT_SAMPLE_FACTORS           	-	Ms_5	Genotype:Ndufs4-/-	Muscle type=Soleus
SUBJECT_SAMPLE_FACTORS           	-	Ms_8	Genotype:Ndufs4-/-	Muscle type=Soleus
SUBJECT_SAMPLE_FACTORS           	-	Ms_10	Genotype:Ndufs4-/-	Muscle type=Soleus
SUBJECT_SAMPLE_FACTORS           	-	Ms_12	Genotype:Ndufs4-/-	Muscle type=Soleus
SUBJECT_SAMPLE_FACTORS           	-	Ms_14	Genotype:Ndufs4-/-	Muscle type=Soleus
SUBJECT_SAMPLE_FACTORS           	-	Ms_17	Genotype:Ndufs4-/-	Muscle type=Soleus
SUBJECT_SAMPLE_FACTORS           	-	Ms_19	Genotype:Ndufs4-/-	Muscle type=Soleus
SUBJECT_SAMPLE_FACTORS           	-	Ms_21	Genotype:Ndufs4-/-	Muscle type=Soleus
SUBJECT_SAMPLE_FACTORS           	-	Ms_23	Genotype:Ndufs4-/-	Muscle type=Soleus
SUBJECT_SAMPLE_FACTORS           	-	Ms_24	Genotype:Ndufs4-/-	Muscle type=Soleus
SUBJECT_SAMPLE_FACTORS           	-	Ms_26	Genotype:Ndufs4-/-	Muscle type=Soleus
SUBJECT_SAMPLE_FACTORS           	-	Ms_29	Genotype:Ndufs4-/-	Muscle type=Soleus
SUBJECT_SAMPLE_FACTORS           	-	Ms_34	Genotype:Ndufs4-/-	Muscle type=Soleus
SUBJECT_SAMPLE_FACTORS           	-	Ms_35	Genotype:Ndufs4-/-	Muscle type=Soleus
SUBJECT_SAMPLE_FACTORS           	-	Ms_37	Genotype:Ndufs4-/-	Muscle type=Soleus
SUBJECT_SAMPLE_FACTORS           	-	Ms_38	Genotype:Ndufs4-/-	Muscle type=Soleus
SUBJECT_SAMPLE_FACTORS           	-	Ms_40	Genotype:Ndufs4-/-	Muscle type=Soleus
#COLLECTION
CO:COLLECTION_SUMMARY            	Mice were euthanized between postnatal day (P) 45-50 via cervical dislocation at
CO:COLLECTION_SUMMARY            	the same time of day (8:00-9:00 AM) after overnight (12-h) fasting. From both
CO:COLLECTION_SUMMARY            	hind limbs, white muscle portions of quadriceps femoris, as well as soleus
CO:COLLECTION_SUMMARY            	muscles were collected. Tissues were snap-frozen in liquid nitrogen (within 15
CO:COLLECTION_SUMMARY            	min post-mortem) and stored at -80°C until used.
CO:SAMPLE_TYPE                   	Muscle
#TREATMENT
TR:TREATMENT_SUMMARY             	The animals did not receive any treatment
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Muscle tissues were finely minced and homogenized in the presence of internal
SP:SAMPLEPREP_SUMMARY            	standards using a vibration mill. Metabolite extraction was achieved using a
SP:SAMPLEPREP_SUMMARY            	modified monophasic Bligh–Dyer extraction method with a solvent ratio of 3:1:1
SP:SAMPLEPREP_SUMMARY            	(methanol:water:chloroform).
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Agilent 1200
CH:COLUMN_NAME                   	Agilent C18 Zorbax SB-AQ (150 x 2.1mm, 3.5um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Agilent 6410 QQQ
MS:INSTRUMENT_TYPE               	Triple quadrupole
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	Normalized peak area
MS_METABOLITE_DATA_START
Samples	Ms_2	Ms_4	Ms_5	Ms_8	Ms_10	Ms_12	Ms_14	Ms_17	Ms_19	Ms_21	Ms_23	Ms_24	Ms_26	Ms_29	Ms_34	Ms_35	Ms_37	Ms_40	Ms_1	Ms_3	Ms_6	Ms_7	Ms_9	Ms_11	Ms_13	Ms_15	Ms_16	Ms_18	Ms_20	Ms_22	Ms_25	Ms_27	Ms_28	Ms_30	Ms_31	Ms_32	Ms_33	Ms_36	Ms_39
Factors	Genotype:Ndufs4-/-	Genotype:Ndufs4-/-	Genotype:Ndufs4-/-	Genotype:Ndufs4-/-	Genotype:Ndufs4-/-	Genotype:Ndufs4-/-	Genotype:Ndufs4-/-	Genotype:Ndufs4-/-	Genotype:Ndufs4-/-	Genotype:Ndufs4-/-	Genotype:Ndufs4-/-	Genotype:Ndufs4-/-	Genotype:Ndufs4-/-	Genotype:Ndufs4-/-	Genotype:Ndufs4-/-	Genotype:Ndufs4-/-	Genotype:Ndufs4-/-	Genotype:Ndufs4-/-	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT
Taurine	-24.40134297	-24.37232251	-24.263319	-24.12881025	-23.98606555	-24.33513052	-24.45527704	-24.41296513	-24.06247393	-25.89766634	-26.60998211	-23.58920453	-24.08357332	-23.96039856	-24.37973249	-24.0088109	-24.31872984	-23.98131021	-24.5795803	-24.18856036	-24.43190253	-24.68536128	-24.37138602	-24.70802031	-24.49459498	-22.38857553	-24.19689821	-24.06426455	-24.21657172	-24.1186965	-24.00342927	-23.98032855	-23.65444694	-24.06782457	-23.86608272	-23.80001746	-24.01614016	-23.86373757	-23.68432979
Ornithine	-23.0247701	-23.62011148	-23.62042587	-22.70719223	-22.66660212	-23.44824677	-23.01032705	-23.33402659	-22.35675974	-24.28693801	-23.5428174	-22.49232194	-22.61724084	-21.83256694	-23.03223802	-22.54090078	-21.64126682	-22.41219164	-23.15928737	-22.82341467	-23.77100296	-23.21932294	-24.02169727	-23.66418712	-23.47824678	-22.07317049	-23.31794156	-23.37564687	-23.12625936	-23.02623595	-23.46506782	-22.03184221	-22.62712283	-23.34644109	-22.69081694	-22.88818469	-23.336552	-22.92302987	-22.49270504
3-Methylhistidine	-24.42374955	-23.95387846	-24.08493074	-24.10791218	-24.30926366	-24.51728328	-24.76947791	-23.92039055	-24.0361832	-25.46559675	-24.80777597	-23.4332773	-23.79060403	-23.82606364	-24.3773442	-24.01061413	-24.63634672	-24.2103611	-25.32602291	-24.35391752	-24.50284739	-24.44314586	-24.77643045	-24.95265535	-24.59631583	-23.97418626	-24.36345806	-24.23127974	-24.28390547	-24.52718342	-24.32606615	-24.3921592	-24.73180846	-24.72101593	-24.40905174	-24.38909715	-24.65841881	-24.20381465	-23.89462039
Histidine	-18.2774447	-18.37668998	-18.56483511	-18.26203377	-18.14410267	-18.25487239	-18.1785717	-18.23832919	-18.1146044	-19.11349518	-19.0404994	-17.6614882	-18.51385375	-17.78826006	-18.05978799	-18.82860144	-18.10956454	-17.79398963	-18.76194496	-18.09842345	-18.61825305	-18.71810308	-18.73936178	-18.61024653	-18.54236523	-18.27276299	-18.19806671	-17.95556428	-18.01104278	-18.55700757	-18.66011899	-18.31614756	-18.43657958	-18.27519577	-18.51432363	-18.55997625	-18.72796019	-18.21942625	-17.7187129
Lysine	-17.53174397	-17.6489212	-17.63948184	-16.81828481	-16.6643594	-17.71678164	-17.32196488	-17.07082621	-16.84054074	-17.29171593	-17.3533085	-16.89608366	-17.29137802	-15.89989107	-17.05593593	-16.90950797	-16.05348086	-16.54832048	-17.76826951	-17.50959398	-17.78234823	-17.75451825	-18.0165143	-17.7621919	-18.04269092	-16.75692087	-17.12428991	-17.3024941	-17.29930035	-17.64898346	-17.78216936	-17.00363799	-17.57998829	-17.31202409	-17.54443216	-17.43748071	-17.75042784	-17.18758836	-17.15170794
1-Methylhistidine	-24.23598407	-23.97510903	-24.09561125	-24.60567009	-24.16600837	-23.73884157	-24.02351422	-23.5587426	-23.99733542	-25.5806496	-26.38097544	-23.27112955	-23.53545251	-23.7233994	-24.67716791	-24.2549245	-25.02592968	-24.39043857	-24.63767919	-24.36923345	-24.44845371	-24.43246425	-23.9320111	-24.16521292	-24.00429569	-22.36579976	-23.96690332	-23.53169664	-24.27994151	-23.81271815	-23.77568821	-23.77046612	-23.82324931	-24.15405772	-23.98293584	-23.55190814	-24.44008214	-23.66136687	-23.42698483
Arginine	-18.87751892	-19.45559136	-19.09605675	-18.87523476	-18.58275262	-19.13236519	-18.55039043	-18.63987072	-18.92445202	-19.32365833	-19.65027982	-18.42642966	-18.99795816	-17.67343562	-18.88196568	-19.20139383	-19.2482494	-18.44587384	-19.14215647	-18.67916502	-19.04596297	-19.24489325	-19.64077852	-19.40189752	-19.52101037	-18.30845087	-18.74071986	-18.93898139	-18.7121429	-19.25958685	-19.26846992	-18.39486412	-18.86121359	-19.01625419	-18.95653275	-18.84821221	-19.00017294	-18.70013616	-18.16547807
Glycine	-22.38981974	-22.57886416	-21.89439156	-22.54451479	-22.08522043	-21.895635	-21.78010973	-22.29600539	-21.78277236	-22.49971234	-22.95883162	-21.32001465	-21.41144304	-21.37376343	-21.66806774	-22.31447317	-22.14324696	-21.37835355	-22.16653624	-21.38098699	-22.52786009	-22.38807656	-23.20893441	-22.24900958	-22.38628803	-21.04655342	-21.72653142	-22.06009071	-21.72504533	-22.25686199	-22.58576789	-21.35113359	-21.62189407	-22.35571404	-21.91067452	-21.39202954	-22.33132158	-21.37610968	-20.95519026
Asparagine	-19.6256564	-19.74310434	-19.77996948	-19.35458213	-19.08112116	-19.73413089	-19.62069335	-19.36473393	-19.22748455	-20.32484967	-20.10061397	-18.9090019	-19.79950507	-18.7825629	-19.30954721	-20.0958401	-19.62987558	-19.0107265	-19.68982599	-19.53250688	-19.93517259	-19.91435928	-19.853191	-19.88394642	-19.69091231	-18.87673398	-19.11550959	-19.17828923	-19.71545521	-19.59898092	-19.44186123	-19.62068172	-19.67354419	-19.70919676	-19.80994305	-19.27552075	-20.1860438	-19.34809762	-18.936873
Serine	-17.48581803	-17.82045711	-17.2825602	-17.38344765	-17.08541227	-17.51363506	-17.25355978	-17.45377987	-16.92843232	-18.17311614	-17.58130896	-16.84676613	-17.30258039	-16.65323732	-17.14549711	-17.32805023	-17.44004124	-16.85816304	-17.36953867	-17.10205994	-17.67432859	-17.54185309	-17.85841329	-17.74442477	-17.51926938	-16.61523743	-17.26037938	-17.17350636	-17.08470823	-17.26615988	-17.49710046	-16.95955056	-17.34327969	-17.19835742	-17.54198248	-17.31843772	-17.62489219	-17.13430444	-16.64140371
Glutamine	-15.58631414	-16.67496094	-16.04064527	-16.15243495	-15.67842642	-16.83532865	-16.82938414	-17.00608368	-16.28469166	-17.74972816	-16.33947038	-16.29754459	-17.00580076	-15.79710118	-16.09409958	-16.47111431	-15.97282795	-15.94266579	-16.63933014	-15.24968645	-15.77871994	-16.86826237	-16.09640241	-16.62214351	-16.62718311	-15.54024076	-15.77772271	-15.46808997	-15.8256056	-16.4384849	-16.14223577	-16.06630297	-16.12446099	-15.46497408	-16.60900583	-16.08004938	-16.47439457	-15.33544443	-15.62121391
Beta-Alanine	-25.81416359	-25.82201555	-25.19667033	-25.67449374	-25.70429805	-25.15413553	-25.42357314	-25.32045691	-25.33934953	-26.68008291	-25.94231652	-24.81539724	-25.12292039	-25.15569852	-25.50749048	-25.77021377	-25.76533437	-25.04646501	-25.82745156	-25.05086612	-25.62465758	-25.20848004	-25.80081135	-25.58837318	-25.68261359	-24.49640353	-25.35750636	-24.84591725	-25.00327401	-25.25344593	-25.11663478	-24.92279771	-24.76073258	-25.76055343	-25.37153541	-24.63449686	-25.42716162	-24.31303246	-23.95925218
Dimethylglycine	-28.16564129	-27.82637931	-25.44447476	-27.85705261	-26.5680718	-26.65845907	-26.65396115	-26.54190049	-26.72472621	-28.458134	-27.86511659	-27.61034884	-26.1404954	-26.83668333	-26.98879093	-26.78551543	-26.4658257	-26.18695402	-25.20084282	-26.16294142	-26.00275497	-25.48858712	-25.78350117	-25.85136654	-25.23464158	-25.77966496	-25.25236724	-24.83056363	-25.62092303	-25.48810496	-24.8375278	-24.88994825	-25.15720382	-24.86004706	-25.93603263	-24.98914684	-25.6333192	-24.75795883	-25.03642639
Threonine	-17.28138994	-17.47327319	-17.38405211	-16.99249059	-16.68331003	-17.37425897	-17.23888473	-17.29131322	-16.84367298	-17.85557052	-17.09659246	-16.79963179	-17.44120382	-16.3150109	-16.87473883	-17.61544311	-16.71714375	-16.33332248	-16.8636666	-16.75662531	-17.22354912	-17.15964497	-17.32639429	-17.33817655	-17.07544736	-16.37229703	-16.50471344	-16.73177375	-16.76482742	-16.90144088	-17.20299279	-16.85880419	-16.9898162	-17.20604116	-17.15515923	-16.73423312	-17.3629989	-16.83199058	-16.15565414
cis-4-hydroxyproline	-24.69841661	-24.45467651	-22.944297	-25.02332477	-24.82420706	-23.18180237	-23.44005534	-24.07226853	-24.2680213	-24.84251481	-25.91314404	-23.27448808	-22.95729165	-24.01064583	-23.50493198	-25.19980829	-24.71436448	-23.70989136	-23.21636724	-22.38440693	-24.03146289	-23.31264404	-24.641684	-23.25469287	-23.30789015	-21.89531419	-23.1180929	-23.41641854	-22.65858497	-23.62311868	-23.77534225	-23.16482561	-22.86896035	-23.69657924	-23.94884937	-22.569387	-23.71894241	-22.23395835	-21.7849081
Alanine	-18.15571734	-19.09189916	-18.31638772	-18.29062379	-18.37939318	-18.1870716	-18.09997909	-19.02805205	-18.217754	-18.96098729	-19.45883127	-17.73295812	-18.87096774	-17.29878852	-17.66415862	-18.50683455	-18.77537908	-17.52945765	-18.0094697	-17.9153504	-18.04472191	-18.21721314	-18.3567695	-18.32070318	-17.95321184	-17.06890295	-17.83237101	-17.68131639	-17.97855669	-17.76874948	-17.83492214	-17.65366711	-17.48756947	-18.60504848	-17.87840856	-17.45874031	-18.1180603	-17.45358564	-16.63118562
Citrulline	-19.85984708	-20.11048536	-18.92870046	-19.75841554	-19.81226552	-19.3002128	-19.66674393	-20.04417119	-19.56642477	-20.7520728	-19.72306379	-19.5059911	-20.12235829	-19.35463049	-18.92893805	-20.58317069	-19.11294702	-18.63909306	-19.19733803	-18.37059933	-19.62926707	-19.6361394	-19.57807589	-19.44791528	-19.47650837	-18.31060687	-18.87803318	-18.6814013	-18.54406816	-19.4393667	-19.4806292	-18.77693352	-19.11600134	-18.76406291	-19.6043411	-19.1799506	-19.38351671	-18.46437257	-18.13540693
Betaine	-20.74816717	-21.20731993	-20.57266823	-20.48781341	-20.17896725	-21.08993351	-20.76178719	-21.26380538	-20.51870684	-21.68943069	-21.59617676	-20.04713632	-20.59005639	-19.97671268	-20.41757056	-20.47506938	-20.12868054	-20.09408545	-20.72479032	-21.01680505	-20.92057108	-20.72794139	-21.2519646	-21.16837457	-20.28235781	-20.39075368	-19.98476885	-19.55172584	-20.53631269	-20.70896923	-20.06020274	-20.56482616	-20.55006811	-20.3792702	-20.70213322	-20.25535894	-20.75507472	-20.1551748	-20.10863778
Gamma-Aminobutyric acid	-24.28186768	-24.03016719	-25.1850996	-24.89632702	-24.04842615	-24.7010427	-24.82814225	-24.47910736	-24.48964163	-25.50099509	-26.1777039	-23.12780565	-24.5858116	-23.56007484	-24.20695704	-24.21661109	-24.05639283	-23.82728281	-25.30584803	-24.51495025	-24.33694536	-25.45824896	-24.28374929	-25.00074355	-24.51662176	-23.32677273	-24.39379919	-23.28640451	-24.69680715	-24.55030563	-24.76042094	-24.26732488	-24.50446028	-24.24226041	-24.4820388	-24.40424215	-24.90719386	-24.03044157	-23.98180727
Carnitine	-17.57991763	-17.67802095	-17.2643463	-17.43948722	-17.07590969	-17.79397652	-17.70283914	-17.48885592	-17.27774268	-18.49576398	-18.11453069	-17.002986	-17.72589768	-17.04479799	-17.47745323	-17.32835173	-17.32053315	-16.90291102	-17.63508767	-17.34310937	-17.40651952	-17.54974809	-17.25572329	-17.6957435	-17.23601565	-16.63920644	-17.3293849	-16.90322751	-17.18442612	-17.07230067	-16.94601531	-17.64378897	-17.08467414	-17.55382289	-17.25411445	-17.24844931	-17.21699553	-17.17855244	-16.53728767
Proline	-18.397233	-19.09641252	-18.71812796	-18.4869386	-18.46777873	-18.71671638	-18.40137295	-18.77709553	-18.85881104	-19.66346958	-21.77494411	-17.8790066	-18.35423884	-17.61944654	-18.5953366	-18.69660134	-18.92833335	-17.85954854	-17.76618397	-18.50193654	-18.39185885	-18.24773739	-18.79284583	-18.7300978	-18.47536695	-17.38642307	-18.35053555	-18.31831039	-18.43482502	-18.42264811	-18.42544398	-17.98677383	-18.24090564	-18.46830186	-18.4692335	-18.10952782	-18.70567671	-18.40753499	-17.49580931
Creatine	-16.72287964	-16.82174836	-16.72023547	-16.6195889	-16.36615418	-16.7421757	-16.88580061	-16.52595735	-16.33153675	-17.54462246	-17.35644748	-15.89855971	-16.61605885	-15.98657898	-16.68942646	-16.35545765	-16.56726229	-16.22694002	-16.99457642	-16.43261568	-16.81018674	-16.83844451	-16.75824922	-17.0448331	-16.7841023	-15.61086007	-16.49736738	-16.20277732	-16.46929371	-16.55322342	-16.4985023	-16.3743423	-16.43379017	-16.61431661	-16.52579399	-16.33844192	-16.55697418	-16.1968156	-15.81925209
Pipecolic acid	-23.20291808	-23.5894558	-23.55545916	-22.69809263	-22.19188628	-22.13344332	-22.21714097	-22.06806769	-22.21541867	-23.87539726	-24.28689962	-22.18685628	-22.46454364	-22.12424656	-22.92915822	-21.71051061	-22.59787911	-22.46393423	-23.52129826	-22.92748845	-23.93616407	-23.87940578	-23.93385488	-22.93086452	-23.40543368	-22.38703957	-23.23406489	-22.87409733	-23.00852418	-23.83279051	-23.41853597	-22.873166	-23.22004167	-24.02668893	-23.56592844	-23.10291076	-23.3013149	-22.75843587	-21.98332054
Valine	-20.15212056	-20.19156152	-20.0542672	-19.58778555	-19.45787516	-20.68462545	-20.22465172	-19.78368881	-18.75999022	-20.77384701	-19.58742182	-19.56407449	-19.44513221	-19.51288206	-20.18889486	-19.2832596	-19.21727469	-18.65771256	-20.10900156	-19.44224144	-19.99224569	-19.81376715	-19.63870438	-20.22013357	-19.83986196	-19.28761082	-19.68975278	-19.11780584	-19.82384053	-19.8439428	-19.74185152	-19.81174761	-19.66342166	-19.96564173	-19.87339063	-19.40604087	-20.2153397	-19.35602388	-19.34192012
Methionine	-21.92936577	-22.37715056	-22.16971818	-21.51831676	-21.40748079	-22.03592465	-21.68378196	-22.01859068	-21.77976166	-22.81575742	-22.52203524	-21.77761796	-21.92137877	-20.7501123	-21.75385225	-22.25912686	-22.15750469	-20.82857725	-21.73168704	-21.80566356	-21.71736911	-21.95332602	-22.1037885	-22.16377474	-21.73317999	-21.06445333	-21.94297035	-21.27178279	-21.70142456	-21.79226669	-21.66245877	-21.79417518	-21.65934942	-21.84583388	-21.62332884	-21.32398967	-21.75996201	-21.41774635	-20.85261722
CAR(2:0)	-18.82725875	-19.01540534	-18.72212768	-18.57613501	-18.57609554	-19.89143362	-18.35947927	-19.18544502	-18.32367253	-20.02195519	-19.86584462	-18.38689525	-18.73691413	-18.4685635	-18.9922818	-19.60043665	-18.94936533	-18.56134848	-19.780684	-18.66095591	-18.87201947	-19.54852513	-18.78008638	-20.32656928	-18.80327517	-17.76394088	-18.44051591	-17.55351202	-18.17288163	-18.66396685	-18.18321468	-19.10188946	-18.54174298	-18.33077075	-18.8161424	-18.9524139	-18.55152628	-18.3734871	-18.29071631
Tyrosine	-20.87434983	-21.61861068	-20.54548604	-20.40223134	-20.41453078	-20.50223648	-20.56240922	-20.47015107	-19.99526118	-21.71683693	-21.28456541	-20.63025485	-20.79545069	-20.23926279	-19.94446458	-20.71712789	-21.11272781	-18.79600087	-20.76582252	-20.22143638	-20.63984714	-20.99049831	-21.10454303	-21.45815774	-21.03450475	-20.08242918	-20.75228428	-20.21429859	-20.17275032	-20.97996584	-20.64496179	-20.59700944	-20.41920209	-20.24669777	-20.58283078	-19.93574689	-20.91279482	-20.08636999	-19.75782708
Leu-Ile	-20.4043881	-20.5278362	-20.39334231	-20.17447191	-19.64276117	-21.08575979	-20.53313282	-20.02616683	-18.86188702	-20.83217909	-19.66574764	-19.82216789	-19.75476072	-19.61990271	-20.48601982	-19.67255526	-19.40747479	-18.99325266	-20.29232158	-19.76361981	-20.30644773	-20.16204054	-20.034996	-20.39976643	-20.26725321	-19.47622425	-19.97976446	-19.30915356	-20.2870625	-19.95888179	-19.96157048	-19.84957456	-19.80038739	-20.16326311	-20.07095849	-19.83051021	-20.43151711	-19.4967829	-19.59552517
CAR(3:0)	-23.38239392	-23.07647164	-22.22733394	-22.4355623	-21.72979919	-22.80312719	-22.72019234	-22.98399647	-22.78994729	-24.05719595	-24.13800427	-21.99754879	-22.49484374	-22.33985844	-22.23657958	-22.31913106	-22.43284785	-21.85334674	-22.380463	-22.54445301	-22.48871731	-22.21476544	-22.05431113	-22.41208696	-21.36131159	-21.52934408	-22.55765414	-22.04426162	-22.46654062	-21.73794059	-21.25097774	-22.68946963	-21.91982101	-22.56094438	-21.80060077	-22.28692585	-22.60692833	-21.98622451	-21.62696405
Pyroglutamic acid	-20.21492528	-20.58040161	-20.00938899	-20.16336815	-20.42905668	-20.73017057	-20.61939366	-20.60484025	-20.18474331	-21.32112549	-20.5241549	-19.73247106	-20.40706753	-19.35137483	-19.83830588	-19.9504188	-19.65411935	-19.60686163	-20.3156589	-19.39463042	-20.47063103	-20.54522774	-20.05595833	-20.45393268	-20.57376886	-19.17774157	-19.84057968	-19.50037353	-19.8322599	-20.23129399	-19.94797404	-19.4167141	-19.81906859	-19.16919424	-20.30926977	-19.87856848	-20.01783546	-19.26041109	-19.39755678
Phenylalanine	-20.49242844	-20.84879241	-20.79832596	-20.17084686	-19.95148183	-20.88565595	-20.3984857	-20.3256495	-19.8588179	-21.31088456	-20.78445988	-20.18184038	-20.26133189	-19.68264518	-20.61242467	-20.35756009	-20.33701237	-19.61195063	-20.47169214	-20.40696724	-20.26283763	-20.43073796	-20.63132298	-20.64568109	-20.5215119	-19.73002252	-20.18654125	-19.7301229	-20.62815135	-20.37580933	-20.30052204	-19.9719616	-20.18967967	-20.22668952	-20.33344542	-20.22654083	-20.49962047	-20.04956103	-19.58847917
Aspartic acid	-17.08111916	-16.267154	-17.12151216	-16.56493861	-16.23438413	-15.74623322	-17.17174801	-15.7964606	-17.09516368	-18.02581719	-17.5594634	-15.96827942	-16.43285816	-17.23360798	-16.45201463	-15.7321789	-15.9111286	-16.38358825	-16.65899141	-16.76954871	-16.75338777	-16.6984137	-16.39019003	-16.13680962	-16.13418199	-15.40496135	-15.31614639	-15.85312098	-16.54782281	-16.41913939	-16.35331817	-16.65386644	-16.37874887	-17.99060879	-16.39135527	-15.88686846	-17.08204962	-16.13520962	-16.14588202
CAR(4:0)	-20.61269066	-21.60001924	-22.3941074	-21.1371452	-21.99773003	-21.15292261	-21.57207436	-20.82641885	-20.35910377	-22.72608583	-22.71219977	-21.11887812	-20.05986052	-21.02112753	-21.22232027	-20.46545623	-21.35244248	-21.21306006	-20.93074069	-21.41111713	-20.5118118	-19.99837516	-20.14328043	-21.30006749	-19.20569656	-19.43003261	-19.84101319	-18.84105384	-21.29524045	-19.8234523	-20.67153327	-19.75404618	-21.50708497	-19.53904231	-19.59551374	-19.72985944	-21.07920529	-19.86588597	-19.90134551
Tryptophan	-22.92984972	-23.35814252	-23.00804948	-22.70762698	-22.59359938	-23.02558291	-22.97258765	-22.81310768	-22.54433829	-23.86154576	-23.64332718	-22.64980492	-22.84825563	-22.35150021	-22.60858815	-23.04039184	-23.20145618	-22.03913552	-23.48403087	-22.52187015	-23.2275746	-22.8580388	-22.64481975	-22.6479548	-22.86709387	-21.99936823	-22.41682912	-21.98460715	-22.87466308	-22.91835628	-22.45229652	-22.84025989	-22.80859626	-22.29674107	-22.86133297	-22.54309455	-23.53484923	-22.25271775	-22.17685542
Glutamic acid	-16.54258005	-16.37458744	-16.01724324	-16.31407025	-16.21989747	-16.61892808	-16.38419278	-16.61049625	-16.28027573	-17.41214241	-17.50560446	-15.72209181	-16.50751988	-16.09634176	-16.24266089	-16.50325195	-16.74454358	-15.78860789	-16.58645611	-15.60996512	-16.42555065	-17.02896626	-16.16695702	-16.46831233	-16.42745671	-15.11472826	-15.66144334	-15.50151083	-15.71835351	-16.35170055	-16.07289127	-16.19680476	-15.92792136	-16.18005129	-16.45148444	-16.22801378	-16.24589748	-15.58675427	-15.51493822
Aminoadipic acid	-24.7710673	-25.17774362	-24.15953802	-24.28648332	-23.51401622	-24.08467661	-23.61891407	-24.37989311	-23.1695002	-25.3863538	-25.4300871	-24.11523957	-23.26881078	-24.08219669	-24.68720742	-23.95108912	-22.00065712	-24.15671837	-23.09611635	-23.43231347	-24.13456724	-22.26660514	-22.71992321	-23.60360671	-22.88648335	-22.27722828	-22.5791263	-21.38250862	-23.6205617	-23.12863896	-21.75934731	-22.71368757	-22.78220499	-22.59748535	-23.04585344	-22.64649535	-24.27064681	-22.92282336	-22.76883246
CAR(4:0(3Me))	-25.70623967	-25.75091661	-26.68195178	-25.8487226	-25.71745099	-25.57850826	-25.27399044	-24.56545244	-24.65392169	-26.27551656	-26.77607091	-24.84289247	-23.48529585	-24.91616405	-25.3107873	-24.2708775	-25.68961559	-25.4073933	-24.32820991	-25.73567389	-24.55875555	-24.27442425	-25.47973034	-25.38192508	-23.26741461	-23.72049102	-24.0720904	-23.21773174	-25.83135684	-24.0155455	-24.67368114	-24.20129119	-25.03152469	-24.41186342	-23.65301136	-23.25377629	-24.94542177	-23.59164812	-23.86723244
CAR(6:0)	-23.70485828	-24.40584464	-25.14701039	-24.76909012	-25.53795141	-24.51027824	-24.81839474	-25.04341864	-23.78368509	-25.66409325	-23.03841431	-24.06472521	-24.78126441	-24.46085965	-24.32127697	-25.26537089	-25.42035631	-25.08418373	-25.76678328	-24.70207007	-24.85203833	-23.54010659	-22.8495744	-25.0589169	-22.69820063	-23.15090547	-22.95103119	-21.7946422	-24.29481459	-23.35803859	-24.53300987	-22.54519453	-25.3059378	-22.23250732	-23.19134705	-23.67842397	-25.15659935	-23.282522	-23.68247373
CAR(8:0)	-26.22805894	-26.25157533	-26.19123658	-26.14625906	-26.26446121	-26.31558401	-26.37351843	-26.33669075	-25.88178192	-27.1189322	-27.38902362	-25.83476323	-26.29730161	-26.12474454	-26.32308586	-26.24395373	-26.38030739	-26.23338709	-26.51816301	-26.03305418	-26.26435655	-26.44260045	-26.1099472	-26.49956525	-26.12818993	-25.15415169	-26.10562806	-25.62394123	-26.07054615	-26.06050582	-26.24936403	-25.87824503	-26.29144817	-25.84196463	-26.1148034	-26.00566796	-26.19979557	-25.99431147	-25.89676474
N-Acetylaspartic acid	-23.1665768	-23.55648042	-23.75715646	-23.70545612	-22.11863169	-23.42798255	-23.51294339	-23.32082587	-22.5136571	-23.70301898	-22.8746187	-22.28908317	-21.84364953	-22.06372897	-23.79436665	-22.98948857	-22.8781623	-23.14591567	-24.24393624	-23.65363378	-24.23294286	-22.76762665	-24.23584439	-24.25025599	-24.21588845	-21.98101351	-23.40019045	-23.47722212	-24.00039971	-22.56944087	-23.62565219	-22.8381164	-22.99689638	-22.45344779	-24.32661545	-23.370484	-24.09557504	-22.98219032	-22.84413272
N-acetylglutamic acid	-26.40221089	-27.3202572	-27.83034324	-26.35848319	-25.87461915	-26.98367207	-25.83012562	-26.75787769	-26.14100774	-27.08732477	-27.08159277	-26.0966867	-24.15656188	-25.05281309	-27.58911441	-26.47111707	-25.25538614	-26.539253	-26.48247511	-26.95532494	-27.03376878	-25.69923531	-26.98507991	-27.08482141	-26.47288966	-24.93658801	-26.23709088	-25.18108759	-27.16414437	-26.29159037	-24.77674143	-25.59029598	-26.08412157	-26.62317849	-25.61527623	-25.94955316	-27.28454188	-26.03372795	-26.16619687
CAR(12:0)	-27.13922611	-27.25974073	-28.24245515	-27.65027998	-29.90949177	-27.42031917	-27.1535459	-26.96884987	-26.07993011	-28.20870514	-29.27798813	-26.46725714	-27.25639712	-27.36301188	-27.31844521	-27.14700486	-28.03456654	-27.5801596	-30.0621482	-27.86631614	-27.92723721	-26.90801231	-25.92665321	-28.11967547	-26.15286367	-25.67840075	-26.10816164	-24.94212079	-27.30189752	-26.37472302	-27.69030691	-25.52552251	-28.24039539	-24.46596571	-26.79282159	-26.97063031	-27.95957282	-25.98542821	-26.34974641
CAR(14:0)	-24.4938756	-24.48226194	-25.61411247	-25.36667119	-25.76040582	-24.50522962	-25.73874835	-24.17442957	-24.95768599	-26.10725405	-26.75936662	-24.46835474	-24.25618143	-25.97759987	-24.72456715	-24.65212905	-26.62200538	-25.46550316	-27.24063823	-25.07805407	-25.57455948	-23.69989774	-23.36250029	-25.17573548	-23.45977349	-23.86001829	-23.36404459	-22.03037684	-25.58341053	-23.75596241	-25.07238292	-23.31385903	-26.81231692	-21.79664318	-23.90169353	-24.28048528	-25.94309812	-23.23407913	-24.15438633
CAR(16:0)	-23.99115412	-24.30637242	-24.34948533	-24.72992848	-24.73131815	-24.0165906	-23.52310236	-23.42560575	-23.3966779	-24.57110857	-26.03931848	-23.39080928	-22.53275405	-24.19473027	-24.68209931	-24.26848771	-25.8907296	-25.11922461	-25.2974649	-23.34008644	-24.36152251	-22.63828744	-22.70232016	-24.23584439	-23.63111866	-22.14299304	-22.77743633	-21.07379771	-24.6799223	-23.76381341	-24.0028568	-21.82158489	-24.52385958	-20.58564086	-23.70955092	-23.24341837	-24.93392204	-22.81244867	-23.13722483
CAR(18:0)	-26.79410864	-27.20266969	-27.86622437	-27.97024886	-27.52872605	-27.19232522	-26.84801325	-26.77205274	-26.59982226	-27.61807538	-29.15560219	-25.96182433	-26.00796366	-27.04810922	-27.42391752	-27.2320756	-28.27066093	-27.89151711	-27.84896719	-26.69757916	-27.85576613	-26.28613774	-26.81935889	-27.98166956	-26.27934199	-25.1049935	-25.91998814	-24.77043133	-27.53393092	-26.42212812	-27.57023334	-25.03414941	-27.7057702	-24.92095426	-26.67161495	-26.57644394	-28.33783579	-25.64898469	-26.43576147
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	PubChem ID
Taurine	1123
Ornithine	6262
3-Methylhistidine	64969
Histidine	6274
Lysine	5962
1-Methylhistidine	7020397
Arginine	28782
Glycine	5257127
Asparagine	6267
Serine	5951
Glutamine	5961
Beta-Alanine	239
Dimethylglycine	673
Threonine	6288
cis-4-hydroxyproline	440015
Alanine	5950
Citrulline	6992098
Betaine	247
Gamma-Aminobutyric acid	119
Carnitine	10917
Proline	145742
Creatine	586
Pipecolic acid	25200477
Valine	6287
Methionine	5255805
CAR(2:0)	10917
Tyrosine	6057
Leu-Ile	435718
CAR(3:0)	10917
Pyroglutamic acid	7405
Phenylalanine	6140
Aspartic acid	70701347
CAR(4:0)	264
Tryptophan	6305
Glutamic acid	33032
Aminoadipic acid	469
CAR(4:0(3Me))	6426851
CAR(6:0)	10917
CAR(8:0)	379
N-Acetylaspartic acid	65065
N-acetylglutamic acid	70914
CAR(12:0)	168381
CAR(14:0)	11005
CAR(16:0)	11953816
CAR(18:0)	10917
METABOLITES_END
#END