#METABOLOMICS WORKBENCH Karin_20181017_082255_mwtab.txt DATATRACK_ID:1543 STUDY_ID:ST001076 ANALYSIS_ID:AN001758 PROJECT_ID:PR000721
VERSION             	1
CREATED_ON             	October 24, 2018, 2:02 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 - I)
ST:STUDY_TYPE                    	Targeted LC-MS/MS of Ndufs4-/- white quadriceps muscles
ST:STUDY_SUMMARY                 	Targeted LC-MS/MS analysis of amino acids and acylcarnitines in Ndufs4-/- and WT
ST:STUDY_SUMMARY                 	mouse white quadriceps 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           	-	MQ_1	Genotype:WT	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_3	Genotype:WT	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_6	Genotype:WT	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_7	Genotype:WT	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_9	Genotype:WT	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_11	Genotype:WT	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_13	Genotype:WT	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_15	Genotype:WT	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_16	Genotype:WT	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_18	Genotype:WT	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_20	Genotype:WT	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_22	Genotype:WT	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_25	Genotype:WT	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_27	Genotype:WT	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_28	Genotype:WT	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_30	Genotype:WT	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_31	Genotype:WT	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_32	Genotype:WT	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_33	Genotype:WT	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_36	Genotype:WT	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_39	Genotype:WT	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_2	Genotype:Ndufs4-/-	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_4	Genotype:Ndufs4-/-	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_5	Genotype:Ndufs4-/-	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_8	Genotype:Ndufs4-/-	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_10	Genotype:Ndufs4-/-	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_12	Genotype:Ndufs4-/-	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_14	Genotype:Ndufs4-/-	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_17	Genotype:Ndufs4-/-	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_19	Genotype:Ndufs4-/-	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_21	Genotype:Ndufs4-/-	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_23	Genotype:Ndufs4-/-	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_24	Genotype:Ndufs4-/-	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_26	Genotype:Ndufs4-/-	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_29	Genotype:Ndufs4-/-	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_34	Genotype:Ndufs4-/-	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_35	Genotype:Ndufs4-/-	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_37	Genotype:Ndufs4-/-	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_38	Genotype:Ndufs4-/-	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_40	Genotype:Ndufs4-/-	Muscle type=White quadriceps
#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).
SP:SAMPLEPREP_PROTOCOL_FILENAME  	LC_quadriceps_sample_prep_protocol.pdf
#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	MQ_2	MQ_4	MQ_5	MQ_8	MQ_10	MQ_12	MQ_14	MQ_17	MQ_19	MQ_21	MQ_23	MQ_24	MQ_26	MQ_29	MQ_34	MQ_35	MQ_37	MQ_38	MQ_40	MQ_1	MQ_3	MQ_6	MQ_7	MQ_9	MQ_11	MQ_13	MQ_15	MQ_16	MQ_18	MQ_20	MQ_22	MQ_25	MQ_28	MQ_30	MQ_31	MQ_32	MQ_36	MQ_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: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
Taurine	-25.11003881	-24.78273486	-25.18416652	-25.27971716	-24.9172988	-25.46277516	-25.26181686	-25.25604748	-24.92727553	-24.99634452	-25.09088789	-25.25419297	-24.73051188	-25.04481302	-25.23696404	-24.85887155	-25.1116018	-24.91400673	-25.18756403	-24.67164895	-24.89083361	-24.98669067	-25.18200664	-25.15261941	-25.19642851	-25.1443028	-25.06926806	-25.24178713	-25.08703661	-25.26501268	-25.01945005	-24.93821659	-25.07690159	-25.22682202	-24.97036049	-25.17242243	-25.1496736	-25.02835841
Ornithine	-24.61089957	-24.59417037	-24.76753712	-23.58049189	-24.16108847	-24.72312121	-24.58622313	-25.31911825	-23.83373529	-24.37987179	-24.28946573	-25.45416115	-24.2478547	-23.99268535	-24.29248035	-23.79766182	-22.70904089	-23.38299211	-23.37648419	-23.65980037	-23.58628554	-24.49598787	-24.68027632	-25.01536375	-24.54051807	-24.57856521	-24.06587545	-24.22824051	-24.81992495	-24.2371339	-24.4508974	-24.54916214	-24.14542813	-24.47665079	-24.33492665	-24.28253352	-24.14904413	-23.919981
3-Methylhistidine	-23.76170896	-23.41206273	-24.10366459	-24.179824	-23.56900444	-24.83513927	-24.05554031	-23.36329421	-23.61534474	-23.74484464	-24.02072993	-23.43588633	-23.26417002	-23.15308398	-24.23783017	-22.9583143	-23.5170388	-23.57502065	-24.25803043	-24.41127823	-24.2398438	-23.78926727	-24.47716282	-23.25225635	-24.49317788	-23.96277231	-24.49083926	-23.98792498	-23.46298966	-24.21599867	-24.03231705	-23.08485452	-24.15245668	-24.27018033	-23.89511809	-24.31029038	-24.18935555	-24.11686908
Histidine	-19.85736458	-19.38846868	-19.47322856	-19.48149491	-19.19267106	-20.19753231	-19.50346907	-19.42512911	-19.68821633	-18.85444865	-19.45832196	-19.93493252	-19.08478243	-18.66422454	-19.3026457	-19.56588723	-19.05817269	-18.73687632	-19.43976677	-19.73830146	-19.88815407	-19.21422664	-19.43625204	-19.15729386	-19.68582954	-19.10952374	-20.01999202	-19.2943293	-19.32562865	-19.83380946	-19.2419563	-18.93418221	-19.59434845	-19.3613874	-19.12992978	-19.40726413	-19.4301549	-19.59381181
Lysine	-18.40456832	-17.8695816	-18.12488981	-16.91871568	-17.12859372	-18.70016074	-17.92458123	-17.99996493	-18.16563926	-16.92495457	-18.0428935	-17.99843032	-17.92857448	-16.04191008	-17.87737649	-16.8204905	-16.31840235	-16.99859277	-17.65570629	-18.03037149	-18.60885586	-18.26081886	-18.09810766	-18.42770086	-17.74808205	-17.79392078	-17.96204045	-17.4931799	-18.42585545	-18.01036839	-18.24424356	-17.9730488	-18.16248238	-18.40270224	-17.95676763	-17.93107093	-18.09991829	-18.11903749
1-Methylhistidine	-24.88002202	-24.37746755	-24.66912581	-24.64492114	-24.9053128	-24.52316809	-24.67027705	-24.49170005	-25.10458946	-24.9539458	-25.53232915	-24.87787651	-23.9204001	-24.18673877	-25.75196462	-24.44390702	-24.62995849	-25.32854616	-25.47241446	-24.3115845	-24.92066711	-24.2440601	-24.27846764	-24.206385	-24.29650572	-24.16856113	-24.50892144	-24.40606988	-24.42535839	-24.96198127	-23.83254298	-24.40283419	-24.48806642	-24.77393801	-23.9096292	-24.33859177	-24.41369762	-24.55303839
Arginine	-20.1374447	-19.90058281	-19.94410508	-19.12082935	-19.1168623	-20.23117146	-19.67206105	-19.80075628	-20.30760434	-18.95101675	-20.31783325	-19.88867213	-19.73470977	-17.93913729	-20.05894308	-19.58671735	-19.42761947	-19.50078018	-19.8588179	-19.49075454	-19.81290319	-19.82129888	-19.77878807	-20.28029318	-19.53941603	-19.60741467	-19.91159628	-19.32439689	-20.35030796	-19.79246585	-19.90346625	-19.85156589	-19.72985944	-20.29099946	-19.66317011	-19.59549089	-19.83530672	-19.58224859
Glycine	-22.4678289	-22.0571351	-21.038775	-22.6497955	-21.99548433	-21.62840856	-21.47379988	-22.88402452	-21.91604243	-22.32903944	-22.29139927	-22.74522008	-21.14862663	-22.19642073	-21.96245896	-23.14910621	-21.95363072	-21.18280508	-21.46710939	-22.36713378	-21.2157033	-22.23597375	-22.69888811	-22.54120019	-21.82735	-22.27095019	-21.21866117	-21.39756674	-22.34791467	-21.49281582	-22.40874944	-22.3754776	-21.6810629	-22.45234624	-22.3512455	-21.98406247	-21.18373607	-21.8014706
Asparagine	-22.19300648	-22.1051547	-22.24479462	-21.89348079	-21.83093531	-22.56342822	-21.76187953	-22.23479125	-22.03570757	-21.68174219	-21.98683002	-22.62675845	-21.54752759	-21.20737933	-22.32099697	-22.62574971	-21.94782374	-22.0757574	-21.97511335	-21.61825304	-22.57613721	-21.27993313	-21.53573799	-21.60717268	-21.63721895	-21.39762254	-22.03592468	-21.28937162	-21.52591595	-22.48567235	-21.50323747	-21.15577463	-21.65411696	-21.70521293	-21.27846818	-21.27727968	-22.1386499	-21.64757095
Serine	-19.21696696	-18.99174021	-18.78138586	-19.0336002	-18.98086874	-19.01830574	-18.91799197	-19.25152333	-18.93598275	-18.94665845	-19.2802344	-19.41185558	-18.82999917	-18.78827965	-19.09644487	-18.9758466	-19.11364248	-18.64366489	-18.95756063	-18.88172176	-18.85887963	-18.93296144	-19.23803478	-18.96162056	-19.09310887	-18.81283675	-18.82599105	-18.68172279	-18.99843409	-18.9213473	-18.90143734	-18.91763472	-19.04134759	-18.99684827	-18.95480903	-18.87350149	-19.00466585	-18.82248889
Glutamine	-18.97110876	-18.56496379	-18.02769347	-18.47258294	-18.61394034	-19.17894841	-19.28233021	-19.24390763	-18.60370878	-18.81075217	-18.38431124	-19.42331234	-18.40866413	-18.48112534	-18.53704894	-18.68892339	-18.17934235	-17.62422748	-18.73130906	-19.14795267	-17.86192483	-18.35456279	-18.59485101	-18.31078981	-18.30674709	-18.24024435	-18.2207434	-18.04940291	-18.12056207	-18.22992193	-18.32472367	-18.16236387	-18.47975347	-18.28687701	-18.27939876	-18.55823218	-17.7710162	-18.62271845
Beta-Alanine	-25.60414816	-24.96117524	-25.17225878	-25.6290197	-25.79426202	-25.87165458	-25.6339993	-25.53972732	-25.7196861	-25.61424989	-25.73006308	-25.34985124	-24.93339655	-25.30761704	-26.05605757	-25.06762848	-25.29204001	-25.68156172	-25.48680529	-25.50562336	-25.46084835	-25.10787747	-25.32518844	-24.76498469	-25.69181569	-25.23166811	-25.36759188	-25.71380675	-24.93727539	-25.1544609	-25.05380952	-24.46430591	-24.97001908	-25.8530413	-25.08726287	-25.32506108	-25.73490502	-24.90479156
Dimethylglycine	-26.82826434	-26.67582087	-25.37839352	-27.1414022	-27.26878254	-26.77421883	-26.49886742	-26.94850927	-27.23287799	-27.14174823	-28.19732478	-28.27891718	-26.23371534	-26.7434157	-28.34700686	-26.98324151	-26.56497556	-26.6989687	-26.85981742	-25.24964481	-26.08361626	-25.72925232	-25.84415849	-25.62198462	-25.54682413	-25.31991566	-25.63581844	-25.32179615	-25.2089187	-25.93723421	-25.5670852	-24.89271984	-25.37139426	-25.32105212	-25.83845151	-25.3212517	-25.4704479	-25.42921652
Threonine	-18.93565718	-18.81017513	-18.78467227	-18.95483835	-18.85439395	-19.29908629	-18.70702813	-19.27661984	-19.03377054	-18.5770487	-18.70766417	-19.66631172	-18.62852433	-18.05350637	-18.91952201	-19.37136232	-18.48732027	-18.52211246	-18.59510236	-18.4488545	-18.42327684	-18.33593124	-18.48719304	-18.53839952	-18.67112131	-18.24718966	-18.66425451	-18.30342024	-18.50771614	-18.57242415	-18.4787096	-18.25517026	-18.52767918	-18.91654922	-18.3157521	-18.33927181	-18.63256428	-18.18186269
cis-4-hydroxyproline	-24.11926477	-23.38018883	-21.89848038	-24.48209373	-24.87456214	-24.02994522	-22.68622376	-23.86088878	-24.16235019	-23.65304588	-23.75808162	-23.41860248	-22.15496928	-23.9907697	-23.27073983	-24.88532827	-23.52225587	-23.13148653	-23.08643414	-22.66592999	-22.355536	-22.41217558	-22.1138176	-22.61204306	-23.42513138	-21.88590192	-22.97036895	-22.73921777	-22.77453514	-22.21733797	-22.02453023	-22.51086947	-21.97835845	-22.63819332	-22.62913364	-22.97433435	-21.94817979	-22.32331188
Alanine	-19.75519473	-19.91433077	-19.5590733	-19.68434587	-19.76592028	-19.70429574	-19.437409	-20.33377712	-19.86618927	-19.46347536	-19.97800979	-20.33626734	-19.48127316	-19.08975643	-19.66739248	-20.09573017	-19.64424995	-19.26042921	-19.26607574	-19.04993527	-19.51145811	-19.10719173	-19.53389702	-19.35156784	-19.570036	-19.27386455	-19.32665276	-19.40673259	-19.45133447	-19.44258062	-19.45264852	-19.39127342	-19.09134303	-19.86362703	-19.25917944	-19.13496251	-19.59615392	-18.87422921
Citrulline	-21.57749108	-21.83753792	-20.4340451	-21.67096473	-22.02334282	-21.42889986	-21.29005213	-22.34817654	-21.9202962	-21.59460426	-21.21564708	-22.67468345	-21.67590589	-21.42753604	-20.86919261	-22.46766153	-20.37046829	-20.73940976	-20.75984676	-20.43253349	-19.87515151	-20.92414914	-21.16698121	-20.96535961	-21.17043991	-20.77353148	-20.79750275	-20.77434113	-20.84212736	-20.28678381	-21.08327032	-21.11494756	-20.700291	-20.72783116	-20.96033515	-21.06371321	-20.5831503	-20.08640694
Betaine	-22.24244475	-22.20769723	-21.50237147	-21.7102631	-22.92846714	-22.59551826	-22.58607676	-23.24360478	-22.73849068	-22.23859151	-22.48614692	-22.64919751	-21.83407641	-22.1270193	-21.90156873	-22.4805975	-21.46590121	-21.44795242	-21.84536089	-21.9987454	-22.33376756	-21.61232984	-22.09725537	-22.10113147	-22.26723134	-21.51146456	-22.3033866	-21.34697928	-21.23789918	-21.82172929	-21.8863269	-21.24496674	-22.14229168	-21.67515687	-21.96177522	-21.86099237	-21.68907458	-22.17474336
Carnitine	-19.35253328	-19.2376334	-19.35994029	-19.68685196	-19.67353213	-19.79439297	-19.45511429	-19.76640912	-19.63289852	-19.4062714	-19.92572308	-19.84333197	-19.25888979	-19.50003118	-19.34564459	-19.43259271	-19.36061996	-18.96382447	-19.55789252	-18.91980817	-19.32800038	-19.12367789	-19.47451017	-19.38528403	-19.39553557	-19.11764991	-19.33357504	-19.25447983	-19.0755709	-19.44103951	-19.25664698	-19.08004938	-19.37324215	-19.43324621	-19.21356869	-19.3248042	-19.5602439	-19.24324496
Proline	-19.70728128	-19.17983921	-19.81908194	-19.36994427	-19.15904944	-19.85080177	-19.60501972	-19.44351637	-19.3265579	-19.0926168	-19.21767923	-19.32624492	-18.74674241	-18.57166513	-20.19684724	-19.28090509	-18.82593742	-19.72227742	-19.37620394	-18.36720016	-19.47643471	-18.24009694	-18.47306582	-18.64692415	-18.64524924	-18.261263	-18.98423905	-18.52826267	-18.57589258	-19.22905286	-18.39999996	-18.39247429	-18.71605149	-18.70650963	-18.3032009	-18.24767453	-18.97892189	-18.40655211
Creatine	-16.82626932	-16.50549171	-16.86680986	-17.17196742	-16.89545036	-17.18667555	-17.0902898	-17.25592424	-16.89208271	-16.9391391	-17.16204012	-17.13114283	-16.58121277	-16.87358637	-17.00690426	-16.64842316	-16.82485175	-16.80173331	-16.98513713	-16.98841238	-16.81988786	-16.88891723	-17.14900484	-16.7708839	-16.99165749	-16.88235081	-16.76600067	-16.90012926	-16.72416919	-17.08506723	-16.82373845	-16.8314992	-16.89962823	-17.11553417	-16.76844183	-17.07135263	-16.94638695	-16.82813975
Pipecolic acid	-25.66321572	-25.52664143	-25.39412241	-25.78616683	-25.5121604	-24.87592517	-24.63291311	-25.02599061	-25.11399923	-25.50427693	-26.25060571	-26.13484801	-24.92558266	-25.47319377	-25.70540729	-25.33372862	-25.02497562	-25.33584104	-25.50383068	-26.08084886	-25.13507134	-26.25561337	-26.25358051	-25.98155846	-25.73655757	-25.72983827	-25.37059293	-25.84155372	-25.84137156	-25.46750644	-26.22897587	-25.94462238	-25.69397549	-26.57484897	-26.05379465	-26.02470504	-25.50945658	-25.0932821
Valine	-21.24320376	-20.62993176	-21.22793625	-20.59479617	-20.8692534	-21.82875726	-21.44407398	-20.89818715	-20.03053449	-21.03407409	-20.19585231	-21.53314813	-20.02800732	-21.12808029	-21.4257142	-20.1876745	-19.80075628	-21.05269729	-20.0410067	-20.7340554	-20.94007665	-20.41021424	-20.60040683	-20.31930855	-20.61383615	-20.25497979	-20.86005575	-20.51773405	-20.40764535	-21.07695686	-20.3825185	-20.44149551	-20.49989426	-21.0660361	-20.36330487	-20.27010717	-20.48871104	-20.93711338
Methionine	-22.84620911	-22.81441606	-23.39860399	-22.51473743	-22.66848602	-23.16215553	-22.62415398	-23.24243033	-22.94364519	-22.7174238	-22.72014257	-23.41528048	-22.405083	-22.15679624	-23.03307993	-23.27226784	-22.60340301	-22.84334004	-22.24925414	-22.3233573	-22.98410429	-22.10049554	-22.41974024	-22.44190229	-22.59901524	-22.2179994	-22.80300058	-22.52414833	-22.46237437	-22.97483377	-22.24824038	-22.27351521	-22.60266773	-22.49797661	-22.10875194	-22.26030778	-22.9044824	-22.45925961
CAR(2:0)	-20.99419705	-20.77146157	-20.65656152	-20.75725931	-21.08366143	-21.52511896	-21.01485041	-21.20893817	-20.62047239	-20.75380892	-20.95268471	-21.15490866	-20.66403756	-21.10029446	-20.57372383	-21.02490574	-20.40430602	-20.57769879	-20.78483515	-21.18603691	-20.74303597	-21.0694227	-21.43805238	-21.07456216	-21.84009754	-20.82212509	-21.14461763	-20.79089983	-20.83800839	-20.93712787	-20.95403511	-20.69431814	-21.40692712	-21.45852357	-21.2085885	-21.65409792	-21.1598993	-21.16425615
Tyrosine	-21.89473469	-22.21519391	-21.62074452	-21.53708954	-22.04690967	-21.4257711	-21.62122378	-21.89207075	-21.45760505	-21.80250451	-21.90280705	-22.376145	-21.46092445	-21.58638113	-21.03315432	-21.7423272	-22.03648933	-21.388841	-20.14706123	-21.51597429	-21.75396962	-21.25375997	-21.84488803	-21.88921558	-21.99965861	-21.67965197	-21.79699536	-21.67639416	-21.68546454	-21.49483103	-21.65839883	-21.46697556	-21.49286691	-21.22245088	-21.2284785	-21.17836797	-21.42638493	-21.41761703
Leu-Ile	-21.5464932	-20.91569139	-21.91625939	-21.38719396	-21.07801677	-22.20030882	-21.84343238	-21.2559152	-20.18926393	-21.36529309	-20.52857141	-21.8869646	-20.339068	-21.40028343	-22.01759193	-20.7178841	-20.18688389	-21.50574406	-20.63857484	-21.37810582	-21.38763325	-20.81631687	-21.11619972	-20.78996052	-20.89635852	-20.78107648	-21.26341312	-20.97862971	-20.62608593	-21.79377127	-20.72320364	-20.87833486	-20.94390135	-21.53180902	-20.81727618	-20.94980941	-21.0193142	-21.46380913
CAR(3:0)	-26.07668728	-27.16447192	-26.31406525	-26.17569916	-26.19018477	-26.43676971	-26.26138098	-26.90920339	-25.92622701	-25.87347154	-26.48568441	-26.71363274	-25.51636414	-26.30089758	-25.67516274	-25.3212638	-25.8821357	-25.63866449	-26.25459658	-25.97298113	-26.75819703	-25.68830118	-25.82316818	-25.94501376	-25.89346667	-25.13935175	-26.18898126	-26.30199528	-25.31258644	-26.54266236	-25.59867645	-25.45250412	-25.79802789	-26.15492957	-25.93146158	-25.82578283	-25.97598692	-25.75122294
Pyroglutamic acid	-21.92897979	-21.56018143	-21.08100274	-21.58311856	-21.71159529	-22.09829791	-22.26226596	-22.18451634	-21.72788877	-21.89107725	-21.54440457	-22.54878397	-21.45811619	-21.50912886	-21.59301065	-21.64055445	-21.25178807	-20.8508727	-21.81327794	-22.24263804	-21.04849834	-21.47081551	-21.7497256	-21.26179433	-21.33229648	-21.34318996	-21.2436049	-21.18802085	-21.20909204	-21.2340794	-21.43073796	-21.35761242	-21.44763879	-21.38691305	-21.32988725	-21.61667021	-20.95261736	-21.44043994
Phenylalanine	-21.53575553	-21.29984774	-21.97883541	-21.3890272	-21.39431425	-21.83493426	-21.64087994	-21.7372747	-21.41165634	-21.68192177	-21.46551263	-22.17380791	-21.04061609	-21.29797554	-21.87808459	-21.48685061	-21.17724885	-21.75811871	-21.16526345	-21.30370402	-21.85561156	-20.93880883	-21.46926071	-21.34867348	-21.3120485	-21.31088081	-21.56011452	-21.24832306	-21.36853933	-22.17203429	-21.30775413	-21.1675282	-21.31328479	-21.45093118	-21.07583076	-21.28276814	-21.49386781	-21.34574455
Aspartic acid	-20.98335049	-19.38543222	-20.31016603	-19.66872653	-20.46710522	-20.20351746	-20.15794689	-19.7753273	-20.1523223	-20.36053062	-20.68141464	-19.87569269	-18.95585769	-20.56328967	-20.94449514	-19.32889316	-20.00363723	-20.7278512	-20.1590714	-19.28900561	-20.75650263	-20.33695696	-19.92777926	-19.6506835	-19.05976434	-19.72739028	-20.20651152	-19.44628602	-20.16242989	-20.14306994	-19.95877741	-19.75805732	-19.83242151	-20.21728348	-20.51334191	-19.39411345	-19.9317316	-19.80900186
CAR(4:0)	-24.63761998	-24.56748934	-24.54953052	-24.55914872	-26.15166713	-24.58058356	-24.46355141	-25.20332876	-24.94692038	-24.59842613	-25.66183649	-24.68256264	-23.78777053	-24.92757475	-24.24258457	-23.88911217	-25.37069933	-24.08473099	-23.64344465	-24.28549828	-24.37206634	-23.57899603	-24.33599863	-24.15380511	-24.17510496	-22.86110222	-23.76563141	-23.36604922	-23.17302989	-24.50869414	-23.69483498	-23.72287627	-23.62723488	-23.94627299	-23.43701638	-23.69315123	-23.15270724	-23.71850453
Tryptophan	-23.97282262	-23.82542475	-24.11267046	-23.96230535	-24.08304299	-23.93976288	-23.99800039	-24.11219162	-24.08222536	-24.10305094	-24.27833847	-24.36071492	-23.51584951	-23.73122769	-23.50919413	-24.09541002	-24.11155342	-23.81559752	-23.35479747	-24.39527944	-24.14915686	-23.96563635	-24.02217447	-23.37522474	-23.40213403	-23.61212614	-23.76559438	-23.3768503	-23.37684087	-24.40247902	-23.89131264	-23.43764075	-23.93975359	-23.27582388	-23.65794121	-23.83985679	-23.47590045	-23.88529122
Glutamic acid	-19.20005511	-17.8965817	-18.92105367	-19.66627571	-20.33369324	-19.43164361	-19.7192109	-19.30526962	-19.75769919	-20.07333129	-19.21304254	-19.81340822	-17.92722539	-19.88870014	-20.25094895	-19.43086848	-18.52131974	-19.36892805	-19.41271119	-19.24689343	-18.25974532	-19.69301403	-20.03956931	-19.00070258	-18.51553415	-18.85629609	-17.91582481	-18.03983443	-18.63152101	-18.51138263	-19.15446241	-19.64384806	-18.84963589	-19.43777779	-18.82985799	-19.66448827	-18.10534349	-19.15946333
Aminoadipic acid	-24.97268141	-24.57287982	-24.25752977	-24.93487187	-25.42555791	-24.53932511	-24.93555686	-24.84616664	-24.79029163	-25.61551018	-25.11686251	-25.61548051	-24.00461175	-25.05665639	-25.11600713	-24.64489087	-22.59454026	-24.31448922	-24.34714417	-23.78192599	-24.18547757	-23.94255132	-23.29300112	-23.09721645	-22.97268276	-22.9167219	-22.73591854	-23.08457217	-23.148811	-24.14442723	-23.65754409	-22.5916923	-23.26681183	-23.77225119	-23.83189226	-23.27777831	-23.29282765	-23.44143699
CAR(4:0(3Me))	-26.18142985	-29.18370954	-27.224603	-25.39689873	-27.12059736	-26.28006908	-25.46848403	-26.9222222	-25.62865291	-25.44807265	-25.55735001	-28.16598853	-26.14906678	-25.88992795	-25.61542859	-24.25219541	-26.87009745	-25.16510349	-24.46116032	-24.42948256	-26.15292601	-24.46639787	-25.23144644	-25.48116551	-25.90978114	-25.68384618	-26.25930523	-26.02454746	-25.01883686	-26.37859363	-26.15850193	-24.75916806	-24.57143319	-25.85112762	-25.01188923	-24.34614695	-25.39587928	-24.62766422
CAR(6:0)	-27.48927877	-26.90873437	-27.91168047	-28.0934302	-30.58259012	-27.05713975	-27.76043672	-28.43171125	-27.58915348	-27.90429779	-29.19051471	-27.65797174	-26.84136933	-28.12537474	-27.04038373	-27.62439502	-28.49070376	-26.79563437	-27.67312217	-29.80402076	-27.39355586	-26.7410771	-27.4186386	-27.67527571	-27.57300783	-25.35487567	-26.40622042	-26.00220908	-25.69521336	-27.34107398	-26.58644964	-26.27470655	-27.32070398	-27.07016602	-26.59613643	-26.7528718	-26.69092068	-26.80213772
CAR(8:0)	-26.79728396	-26.35294428	-26.81290954	-26.76843344	-26.86350663	-26.64016174	-26.74951645	-26.96386892	-26.72411157	-26.75619572	-26.74018736	-26.74789941	-26.437648	-26.81430999	-26.57166543	-26.78273661	-26.57700364	-26.41297209	-26.79953859	-26.19186473	-26.42969735	-26.46751126	-26.67190697	-26.80437797	-26.70005513	-26.2209532	-26.32777945	-26.29598012	-26.23326004	-26.53736939	-26.40468161	-26.38949724	-26.5648037	-26.57750633	-26.47685889	-26.49114456	-26.47109005	-26.46195296
N-Acetylaspartic acid	-25.41293491	-25.32320056	-25.81040319	-25.4454862	-25.56896545	-25.51826953	-25.71674741	-25.66009901	-25.52220606	-25.95701131	-26.25945588	-26.06897873	-25.68630564	-25.77529703	-25.66143829	-25.36004812	-25.41316695	-25.5182002	-25.72061913	-25.96059621	-25.91116421	-26.15964783	-26.61927222	-26.11255924	-25.9455544	-25.91009949	-25.4856593	-25.54171317	-26.41688319	-26.1569575	-26.21334527	-26.19763791	-26.0639502	-25.92857469	-26.08908462	-26.13457165	-25.67996319	-26.01101126
N-acetylglutamic acid	-28.93775146	-30.29619927	-29.35618352	-28.43545577	-29.55836776	-28.82908914	-29.64682487	-29.57698844	-29.37297934	-29.41128102	-30.52996476	-30.61574388	-28.31807252	-29.24730011	-29.45258497	-29.27913428	-27.41255369	-28.71571907	-28.88666176	-28.43346202	-30.27752308	-28.98228535	-28.73368657	-28.76432273	-28.71348878	-28.3402603	-28.17115912	-28.45939056	-28.86850767	-29.23596718	-28.99763389	-27.88088965	-28.21830432	-29.13102889	-28.46613602	-28.35173791	-27.9646224	-28.6244934
CAR(12:0)	-28.31455758	-27.42470248	-29.16032265	-29.11001032	-29.57145636	-27.66965608	-28.30455636	-28.86181462	-28.1372208	-28.4807432	-30.54426717	-28.72687125	-27.34186887	-30.50525655	-27.6381732	-28.12253479	-27.84642224	-27.27995804	-28.00807478	-29.85392206	-28.66068885	-28.0719664	-28.38453333	-28.42207572	-28.23236049	-26.57314829	-26.9998833	-26.73950182	-27.10632175	-28.29381202	-27.48729595	-27.88439177	-28.53926134	-27.68110358	-27.71313853	-27.76501305	-27.52695762	-27.81699629
CAR(14:0)	-25.38218035	-24.35795455	-26.16218067	-25.91624382	-26.71626759	-24.21519765	-25.17419107	-25.90218878	-25.41808082	-25.66889977	-26.86790305	-25.58515629	-24.28627142	-27.14120146	-24.8490457	-25.17804701	-26.19121241	-24.65084884	-25.14538393	-27.31378725	-25.87113208	-25.2857238	-25.30941557	-25.32384874	-25.11853276	-23.87282674	-24.17777737	-23.95493653	-24.2597102	-25.90089563	-24.64943581	-25.52510805	-25.97445471	-24.55012934	-24.86466447	-25.06410691	-24.42140804	-25.03419087
CAR(16:0)	-23.52541401	-21.92202645	-23.84430423	-23.67243254	-24.48169823	-21.47974502	-22.891369	-23.68537674	-22.87243476	-23.38182631	-24.30587033	-23.02908579	-21.92664295	-24.86303024	-22.39580221	-22.78349604	-24.08921197	-22.4271739	-22.92966538	-24.48156642	-23.45842612	-23.06656503	-22.75539894	-22.57637179	-22.30246095	-21.81121661	-21.11205406	-21.80210879	-21.79198904	-23.32315732	-22.48119709	-23.74081642	-23.04565368	-21.65346007	-22.33121504	-22.3863988	-21.78038514	-22.62916172
CAR(18:0)	-27.4241282	-26.52839054	-28.86780093	-27.63815512	-28.82478951	-26.62018416	-27.96527626	-28.2496178	-27.24545475	-27.74504393	-28.40489122	-27.43953605	-26.40781225	-28.62797183	-27.22598152	-27.41482865	-28.08761652	-27.29514273	-27.20634533	-28.72781358	-27.97445007	-27.58053968	-27.82583433	-27.61934745	-27.75448264	-26.33551624	-26.32274545	-26.64765167	-27.09217362	-28.15337509	-27.18598123	-28.34737137	-28.11485324	-26.92759686	-26.94281992	-27.65084029	-26.97152981	-27.87435799
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
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