#METABOLOMICS WORKBENCH Karin_20200909_074125 DATATRACK_ID:2157 STUDY_ID:ST001479 ANALYSIS_ID:AN002455 PROJECT_ID:PR001003
VERSION             	1
CREATED_ON             	September 14, 2020, 1:29 pm
#PROJECT
PR:PROJECT_TITLE                 	Ndufs4 KO mouse model metabolomics studies
PR:PROJECT_TYPE                  	Multi-platform metabolomics analysis
PR:PROJECT_SUMMARY               	Multi-platform metabolomics analysis of tissues and biofluids from the Ndufs4
PR:PROJECT_SUMMARY               	knockout (Ndufs4-/-) mouse model of human Leigh 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                   	Metabolomics of Ndufs4 KO brain regions (part - I)
ST:STUDY_SUMMARY                 	Targeted LC-MS/MS analysis of amino acids and acylcarnitines in Ndufs4 KO and WT
ST:STUDY_SUMMARY                 	mouse anterior cortex (AC)
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
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
#FACTORS
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	AC1 3 (E3)	Genotype:WT	RAW_FILE_NAME=AC1 3 (E3).d
SUBJECT_SAMPLE_FACTORS           	-	AC1 4 (5)	Genotype:WT	RAW_FILE_NAME=AC1 4 (5).d
SUBJECT_SAMPLE_FACTORS           	-	AC1 6 (E6)	Genotype:WT	RAW_FILE_NAME=AC1 6 (E6).d
SUBJECT_SAMPLE_FACTORS           	-	AC1 7 (7)	Genotype:WT	RAW_FILE_NAME=AC1 7 (7).d
SUBJECT_SAMPLE_FACTORS           	-	AC1 8 (8)	Genotype:WT	RAW_FILE_NAME=AC1 8 (8).d
SUBJECT_SAMPLE_FACTORS           	-	AC1 10 (9)	Genotype:WT	RAW_FILE_NAME=AC1 10 (9).d
SUBJECT_SAMPLE_FACTORS           	-	AC1 11 (11)	Genotype:WT	RAW_FILE_NAME=AC1 11 (11).d
SUBJECT_SAMPLE_FACTORS           	-	AC1 13 (12)	Genotype:WT	RAW_FILE_NAME=AC1 13 (12).d
SUBJECT_SAMPLE_FACTORS           	-	AC1 14 (13)	Genotype:WT	RAW_FILE_NAME=AC1 14 (13).d
SUBJECT_SAMPLE_FACTORS           	-	AC1 17 (17)	Genotype:WT	RAW_FILE_NAME=AC1 17 (17).d
SUBJECT_SAMPLE_FACTORS           	-	AC1 18 (18)	Genotype:WT	RAW_FILE_NAME=AC1 18 (18).d
SUBJECT_SAMPLE_FACTORS           	-	AC1 20 (20)	Genotype:WT	RAW_FILE_NAME=AC1 20 (20).d
SUBJECT_SAMPLE_FACTORS           	-	AC1 22 (22)	Genotype:WT	RAW_FILE_NAME=AC1 22 (22).d
SUBJECT_SAMPLE_FACTORS           	-	AC1 23 (23)	Genotype:WT	RAW_FILE_NAME=AC1 23 (23).d
SUBJECT_SAMPLE_FACTORS           	-	AC2 25 (25)	Genotype:WT	RAW_FILE_NAME=AC2 25 (25).d
SUBJECT_SAMPLE_FACTORS           	-	AC2 26 (26)	Genotype:WT	RAW_FILE_NAME=AC2 26 (26).d
SUBJECT_SAMPLE_FACTORS           	-	AC2 28 (28)	Genotype:WT	RAW_FILE_NAME=AC2 28 (28).d
SUBJECT_SAMPLE_FACTORS           	-	AC2 30 (30)	Genotype:WT	RAW_FILE_NAME=AC2 30 (30).d
SUBJECT_SAMPLE_FACTORS           	-	AC2 31 (31)	Genotype:WT	RAW_FILE_NAME=AC2 31 (31).d
SUBJECT_SAMPLE_FACTORS           	-	AC2 33 (1)	Genotype:WT	RAW_FILE_NAME=AC2 33 (1).d
SUBJECT_SAMPLE_FACTORS           	-	AC2 34 (2)	Genotype:WT	RAW_FILE_NAME=AC2 34 (2).d
SUBJECT_SAMPLE_FACTORS           	-	AC2 36 (37) r	Genotype:WT	RAW_FILE_NAME=AC2 36 (37) r.d
SUBJECT_SAMPLE_FACTORS           	-	AC2 39 (39)	Genotype:WT	RAW_FILE_NAME=AC2 39 (39).d
SUBJECT_SAMPLE_FACTORS           	-	AC2 42 (40)	Genotype:WT	RAW_FILE_NAME=AC2 42 (40).d
SUBJECT_SAMPLE_FACTORS           	-	AC2 43 (3)	Genotype:WT	RAW_FILE_NAME=AC2 43 (3).d
SUBJECT_SAMPLE_FACTORS           	-	AC2 44 (4)	Genotype:WT	RAW_FILE_NAME=AC2 44 (4).d
SUBJECT_SAMPLE_FACTORS           	-	AC1 1 (E1)	Genotype:KO	RAW_FILE_NAME=AC1 1 (E1).d
SUBJECT_SAMPLE_FACTORS           	-	AC1 2 (E2)	Genotype:KO	RAW_FILE_NAME=AC1 2 (E2).d
SUBJECT_SAMPLE_FACTORS           	-	AC1 5 (E5)	Genotype:KO	RAW_FILE_NAME=AC1 5 (E5).d
SUBJECT_SAMPLE_FACTORS           	-	AC1 9 (10)	Genotype:KO	RAW_FILE_NAME=AC1 9 (10).d
SUBJECT_SAMPLE_FACTORS           	-	AC1 12 (14)	Genotype:KO	RAW_FILE_NAME=AC1 12 (14).d
SUBJECT_SAMPLE_FACTORS           	-	AC1 15 (15)	Genotype:KO	RAW_FILE_NAME=AC1 15 (15).d
SUBJECT_SAMPLE_FACTORS           	-	AC1 16 (16)	Genotype:KO	RAW_FILE_NAME=AC1 16 (16).d
SUBJECT_SAMPLE_FACTORS           	-	AC1 19 (19)	Genotype:KO	RAW_FILE_NAME=AC1 19 (19).d
SUBJECT_SAMPLE_FACTORS           	-	AC1 21 (21)	Genotype:KO	RAW_FILE_NAME=AC1 21 (21).d
SUBJECT_SAMPLE_FACTORS           	-	AC1 24 (24)	Genotype:KO	RAW_FILE_NAME=AC1 24 (24).d
SUBJECT_SAMPLE_FACTORS           	-	AC2 27 (27)	Genotype:KO	RAW_FILE_NAME=AC2 27 (27).d
SUBJECT_SAMPLE_FACTORS           	-	AC2 29 (29)	Genotype:KO	RAW_FILE_NAME=AC2 29 (29).d
SUBJECT_SAMPLE_FACTORS           	-	AC2 32 (32)	Genotype:KO	RAW_FILE_NAME=AC2 32 (32).d
SUBJECT_SAMPLE_FACTORS           	-	AC2 35 (35) R	Genotype:KO	RAW_FILE_NAME=AC2 35 (35) R.d
SUBJECT_SAMPLE_FACTORS           	-	AC2 37 (36)	Genotype:KO	RAW_FILE_NAME=AC2 37 (36).d
SUBJECT_SAMPLE_FACTORS           	-	AC2 38 (38)	Genotype:KO	RAW_FILE_NAME=AC2 38 (38).d
SUBJECT_SAMPLE_FACTORS           	-	AC2 40 (41)	Genotype:KO	RAW_FILE_NAME=AC2 40 (41).d
SUBJECT_SAMPLE_FACTORS           	-	AC2 41 (42)	Genotype:KO	RAW_FILE_NAME=AC2 41 (42).d
#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. The brain
CO:COLLECTION_SUMMARY            	was removed and rinsed with saline solution (SABAX PBS; 0.9% NaCl (w/v), #7634,
CO:COLLECTION_SUMMARY            	Adcock Ingram) to remove surrounding blood. The brain regions of interest,
CO:COLLECTION_SUMMARY            	namely the anterior cortex (AC), brainstem (BS), cerebellum (CB) and olfactory
CO:COLLECTION_SUMMARY            	bulbs (OB), were then dissected, snap-frozen in liquid nitrogen (within 15
CO:COLLECTION_SUMMARY            	minutes postmortem) and stored at − 80°C until used. Mice strain:
CO:COLLECTION_SUMMARY            	https://www.jax.org/strain/027058
CO:SAMPLE_TYPE                   	Brain
#TREATMENT
TR:TREATMENT_SUMMARY             	The animals did not receive any treatment
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Brain regions were homogenized in the presence of internal standards using a
SP:SAMPLEPREP_SUMMARY            	vibration mill. Metabolite extraction was achieved using a biphasic Bligh–Dyer
SP:SAMPLEPREP_SUMMARY            	extraction method (methanol/water/chloroform, 2:1.8:2). The polar phases of
SP:SAMPLEPREP_SUMMARY            	biphasic extracts were used for LC-MS/MS analysis
#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:INSTRUMENT_NAME               	Agilent 6410 QQQ
MS:INSTRUMENT_TYPE               	Triple quadrupole
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	The Agilent© MassHunter Workstation (v B02.01) and MassHunter Optimiser (v
MS:MS_COMMENTS                   	B02.01) software were used for data acquisition in the multiple reaction
MS:MS_COMMENTS                   	monitoring (MRM) configuration setting with parameters set for target amino
MS:MS_COMMENTS                   	acids, -derivatives, acylcarnitines, and isotopes. Data extraction was done
MS:MS_COMMENTS                   	using the Agilent© MassHunter Workstation software (v B06.00; Qualitative
MS:MS_COMMENTS                   	Analysis and Quantitative Analysis)
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Area
MS_METABOLITE_DATA_START
Samples	AC1 3 (E3)	AC1 4 (5)	AC1 6 (E6)	AC1 7 (7)	AC1 8 (8)	AC1 10 (9)	AC1 11 (11)	AC1 13 (12)	AC1 14 (13)	AC1 17 (17)	AC1 18 (18)	AC1 20 (20)	AC1 22 (22)	AC1 23 (23)	AC2 25 (25)	AC2 26 (26)	AC2 28 (28)	AC2 30 (30)	AC2 31 (31)	AC2 33 (1)	AC2 34 (2)	AC2 36 (37) r	AC2 39 (39)	AC2 42 (40)	AC2 43 (3)	AC2 44 (4)	AC1 1 (E1)	AC1 2 (E2)	AC1 5 (E5)	AC1 9 (10)	AC1 12 (14)	AC1 15 (15)	AC1 16 (16)	AC1 19 (19)	AC1 21 (21)	AC1 24 (24)	AC2 27 (27)	AC2 29 (29)	AC2 32 (32)	AC2 35 (35) R	AC2 37 (36)	AC2 38 (38)	AC2 40 (41)	AC2 41 (42)
Factors	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	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:KO	Genotype:KO	Genotype:KO	Genotype:KO	Genotype:KO	Genotype:KO	Genotype:KO	Genotype:KO	Genotype:KO	Genotype:KO	Genotype:KO	Genotype:KO	Genotype:KO	Genotype:KO	Genotype:KO	Genotype:KO	Genotype:KO	Genotype:KO
Taurine	143960835	1599075381	1509363663	13732811	16575964	9954783	11990706	1429077866	109698835	1159806	12993863	117242715	1996642811	127196615	1274991577	1231151915	127487395	11457736	108107	96964085	12288827	1408208186	166885935	7400309905	14712851	95816	1558338479	160714605	14350447	14146867	169005855	1793920681	1069174947	13976742	98271225	1772168717	1211430915	1627624727	13666823	157177225	1278353763	10599201	9626797	8955215535
Ornithine	2573367956	22091505	560142951	3122273472	4124611369	268749671	3368497	5143066	1790548308	1787206229	493523517	2843288777	27108315	2520158052	2601941	3467711354	25897515	51028175	3716858769	2750212533	30717165	3278956	38362625	2396085752	2372410163	2745959672	1771050687	26222545	40191205	1823874203	3448794363	3290848423	2383345624	2136987201	3220909112	218456017	324822	1666259382	4179229807	2411956746	242592944	2610861693	1887481	1851835116
Histidine	1514365727	2261909409	177136843	117255793	217094563	1106892329	1317896914	1296500457	1183715807	1256372678	1604497178	1472095816	1436631713	130625991	1542665341	1553808211	1344345929	1905589795	1217846174	1375655803	1295796787	198918159	2113049321	1159954782	1080657312	1717249005	1441543445	1908460476	1992485057	1251668834	1591540115	9157019928	1521239672	1295074752	2641417271	1410782137	1883135644	1913864762	1267095811	1851122542	1414870041	1947570067	1268080942	78440681
3-Methylhistidine	2053342	3653247275	2125711031	3551343	2609470002	2083554188	2037850427	3683792308	1340151644	2826696777	2662367207	2469560169	2640413522	2398438	2651205	2185003	3205008613	2408885913	9900945	2848606398	1319064899	2827740987	25150335	2450454067	2528520805	2600342496	4882818997	3402770968	28937	3740888024	2432051045	8716135	5216773683	2324201	24032825	2636605089	3569266	3287963	2308629458	3323116	295350302	2978507	2018274533	1670141221
Lysine (isotope)	369385365	3334558977	36573879	3455715938	392093025	35475392	35362569	36086258	35767781	308685815	340819825	36165297	37468169	296250685	398252765	356297645	35102306	36876973	38245766	37469086	35815267	385925695	37332768	321086045	369629995	385742435	40693561	3649801016	416010645	370048995	36625923	364954405	303220835	34189309	36926419	387950635	3539115341	346983345	392923965	4244624999	38047435	364669905	277337255	30497613
Lysine	91580271	8981100314	9364742306	9084816449	9489365041	586433915	8610038098	7655912235	7200038486	76179487	983695075	787535805	70551495	74738581	808849555	837667485	804886284	93469263	758952285	70184483	763391015	81245517	1066015212	712307257	1361643375	85581682	68395461	923212667	1120313968	8578671247	106019427	784889295	59416656	74769528	106671563	97300403	1169215435	74697558	956125232	81054137	581694675	9017342827	565899925	80446669
1-Methylhistidine	184912465	3273822639	256023605	1617365751	209532795	17347497	208486835	1378195361	1126401726	25981498	222461105	180625154	174498845	14273778	1526505454	1679578019	17133593	18805468	854088	1788275989	163211475	102616502	289523665	1591370647	140992185	3402455	22066249	122631095	15934234	26165632	22183397	4728346047	2172183617	1128777	98118395	23485813	140493445	1389698182	7995178	363632225	1653613225	2811949532	176968025	9554773
Arginine	1058908665	98643388	95197513	910206625	1056794731	8376117325	9827416641	80047598	96556308	925847	970893215	107646297	727922505	914195149	89299358	1171108692	1135652655	989473675	1100931118	94513363	1075755971	1050941555	107296059	8220649784	81851525	93454117	739229295	666455345	828771365	7716189449	897819155	5620017806	802691955	79884618	8819236468	63213499	91890282	751461385	709924155	1011540799	865848515	110352759	667447425	60401338
Arginine (isotope)	7986003339	8361712	7986478218	73184895	8649474884	7884117635	72312485	76745325	84433342	697019795	6751172636	749380575	794454095	65694139	8296492673	778000435	769192195	84301815	854112905	793418835	83245038	91236578	80551412	6876490908	8654462125	87804031	7739207973	81256712	86200806	732381677	776886105	87186582	78614892	73784347	773100425	8243267168	7829651748	7720486241	766433155	87198652	93774104	93893376	7401894601	691110983
Glycine	1768143214	1991446016	1799012329	1645331898	2434086787	174057405	1600280091	1295531168	1403796439	1684140837	1773369872	1497148169	1594528925	1729362323	1834284454	2067822122	1960120222	1930723644	1448575525	1349923321	1627164587	1639729963	2266432889	1202723469	2062180549	1459752984	1892735591	164705785	1694705769	1731617706	1646662067	1422777454	1424504667	1183582725	1593365657	1743783587	1930169305	1919106114	1631473275	216778895	1736233107	1609838974	1257042382	7811959352
Asparagine	3499453059	3837358377	391332465	3472839757	6104339914	3220575534	3762498591	3252030889	3458063813	3736436852	4482779331	342846421	335222095	348363735	3391910273	451983414	3720463277	403608565	3671180222	349002325	38406906	3991759079	575663254	322849415	23189552	41850424	238897782	280873965	4050765196	2895842132	2187794368	1519286	2230176597	17840995	2063668807	1877360509	2646630445	361740555	2533901778	40941567	3551225001	3337548975	2623839561	1361693409
Serine	6504648911	5672388133	7634374818	7227277231	8278711568	6083907183	6434226361	6141727964	5664341472	6973843327	6812694663	6131161744	6068389066	6395160207	6584660306	679496721	6663979967	6946439191	5613653776	665617423	6636266797	6074153182	9063982928	5026159738	8565694672	6923448246	5439800664	5773605835	5770522768	6127366415	6342188982	4864028248	5194624938	487450108	5226316955	4989743594	6801977237	648809089	6046803949	771965684	6039720656	6762081224	5401698031	4035246278
Asparagine (isotope)	5470258321	6028321072	6520633909	5826948021	7165378852	574659525	5405979779	538359829	561959768	5789715926	6081025309	5679973836	5906233428	5270640928	6035900035	6992328963	5915472869	581974203	6382927221	5997747864	6155955807	6728709698	6706410043	4711940831	6425877874	591479115	6434963975	6435478141	6651074659	6126757385	6639805504	5479615999	535143648	5666086135	5860137624	5772474183	6304339844	6368079082	5754060789	6723766163	6797323319	6987813059	5611957265	4332684673
Glutamine	2307798517	3694878322	2084907789	2549875627	3056405943	1878987195	2102696398	1906646798	1948018269	188395109	2283606161	2293639102	1992135764	1815257463	215533709	2587218177	2253630748	2131105706	2263987244	2291299415	2412281939	2410975722	3023847321	1685868497	313951709	2490246755	1942286427	3388718234	2777333736	2036925488	2501866361	2011740744	1519395738	1838499245	4714819646	2628434521	2524430005	2729127374	2719928644	2433641576	2028172882	2113162711	1740538674	166635321
Glutamine (isotope)	9905673167	853215625	9241219253	8963397265	9717834895	9234837643	8463174315	8533012968	9075639518	8078029854	8889460664	8567143292	8536522047	7723033844	9240096452	1075481607	9840241568	9839207241	9783617723	9974438375	9218772671	9890006326	1050330556	6844946558	9074789311	8638305433	1131611171	9058852886	9718783443	9238442792	9381392847	8303533593	8688548094	8497615985	7151296176	7719180196	96678444	9764881233	8978135676	1087376513	993541139	1089258503	816190915	7332266856
Threonine-Isothreonine	1595178966	1341487352	1726503005	14193123	151234204	1122206173	1318602581	116967634	1095296266	1112780391	157015131	1534687616	1229153161	1524888712	1346233417	1558752449	1274375113	1419114705	9745291732	109849202	1227048593	1844310182	2084866204	1096639463	2413249983	1354312553	1402187636	1423537359	2002332666	1258199835	1288398578	1239058859	1113451761	1235097033	1820565436	1563169965	1888611555	1651066723	1617206476	1494717836	1065883308	132270265	1262955635	9150241258
Beta-Alanine	155583414	101067512	1651152884	1317977964	1831041614	122754076	1303722759	9839408331	9490320941	1253371906	1624605432	1284050219	1187728177	1169366127	1156851142	1459570121	1272976175	1299042929	1173291324	1151311311	1230829353	1538974361	1652213133	1093415936	1772396028	1590782953	9868603462	1952467017	1617138974	1327832618	1551403616	1503834166	9776535365	878718669	1195928715	148101252	107385229	1342745894	1347940926	1543757355	1434245844	1140605109	1100683142	1061618694
cis-4-Hydroxyproline	5993030118	4548232032	7834434692	8847580315	7374392079	7148659272	8480868258	5564343867	8671001308	8161984549	1238732973	9732420871	540813158	8058948	6174842115	7501091048	9136391769	8300172423	7796887059	7406998539	1271253181	4708914434	1306017962	6277787484	5961606999	1110973038	2972776249	5399629926	469826135	5008633381	6190202613	3144031214	4187483384	3171033251	1429470698	4068654242	5430376358	6004812523	4093916043	1027379559	4866108635	5381103425	5282424504	3224858827
Alanine	6903955321	6428228238	812002229	6692558609	9124672423	5910528347	6386695216	5601889506	6389988976	6712541586	7326310195	5945158825	5825382245	6469150465	6046544139	7120672029	6941861088	7869080801	5395767495	6361331418	6674168681	6372233125	7901674319	3952705002	7708543453	6411049975	7318833372	8800095474	1014288414	7416713359	791243386	5763866417	7180125363	4306474513	6028381976	4822011147	7845033609	106486502	7369733123	9658955972	9214851083	9605074883	6639332446	379155303
Citrulline	1585843669	4548770907	2218456257	1882734147	2741533584	1591538395	1752091088	1279601657	2215088871	1590209582	2793616659	170136273	1931213634	1811528704	1240343052	2113043241	1668408599	171649111	2333169285	2600536265	195948196	1755595622	240971169	123120155	1046805358	1964938514	120941991	148679925	1689546352	1362065533	1372614023	9870599609	1151564226	7945007664	1551231514	1299765402	1158489705	1394028481	1205341107	4754351027	1331672148	1588819734	1271101536	7887244704
Citrulline (isotope)	117456453	5896203077	118675536	1148548593	1245290801	1121313534	9760581478	1169979171	1142429957	1085711721	115143694	1100979867	1132032723	1009358227	1078242391	1081581747	1100544827	1130692349	1134425832	108931904	1099376377	1121150729	1291883366	8187527458	115788937	1123709417	6496086281	1234913962	1252910325	1134336432	1155463502	1044643945	1104943488	1039468989	1089240039	1097530543	1101726533	1147676199	1047139314	1219462329	1200023474	1312321003	1022964658	8334778201
Trimethylglycine	2652414225	1163884265	2645302571	1802827904	2963397634	246850536	3029660376	1858650381	2516019697	1565748904	4037349338	2633822649	2651490118	3065308948	2836752176	344463858	1748383079	1462923886	1569536119	1641668331	1842624141	3103149892	2080358578	183708279	2608486111	2022958368	1153045609	4308397572	2412092887	1241153443	3432990458	3664298687	1132910053	1003334504	2019784201	17892834	191300926	3347762327	2436860648	1865808016	27770661	139946071	1490607729	1362606823
gamma-Aminobutyric acid	3698303874	3027444905	3501189066	2719524739	4344018783	2508704517	3028068149	2479949077	2566907482	3344264602	3618182749	2734630727	2622415495	2832923087	280785332	3547820334	3020304787	3085978916	2886899011	2750985287	2833700467	3532912178	4071664146	230416816	3127629229	394800444	2467740165	4140784361	3933690004	286787466	3479660614	258684749	2323970057	2044433323	2973671405	3197402842	2720269498	3035643286	3069813241	3867748097	2842993577	2961839162	2844009385	2121298846
C0 (isotope)	4675929002	4938565359	482788535	4871924988	5381880478	4888935375	4477929284	4699034543	4932997819	4575828225	4775960571	4603454215	4731760822	4470189073	4751718672	4795566228	4723527016	4906187672	4914675391	4909075907	4776399749	538873805	5414610569	376748374	4921940376	5131089574	5267559797	5040737141	5235022816	4651027347	47287713	4646884384	4569240769	440714288	4809125773	4780910356	4865402482	4781275085	4496554982	561161175	5238761624	572596481	469739516	3897810762
Carnitine	4352452406	3521398535	4369301878	3805883089	4346655913	3612089423	4186948972	3467781676	3716756888	3734842802	430826942	4064407939	3608189915	3927460468	3889185866	46328811	382551692	3569849988	3829181318	3738967174	3701357855	459941278	4456047544	3347923613	4986259033	4339111181	3742551616	5031560787	4588909987	4366347035	4478410841	3923902199	341712386	3670923389	3646931224	3882309656	4974034021	44933436	4586554285	5219861233	4512758931	4846925323	4229608195	345559301
Proline	255397565	2536660205	2689280324	2307296359	3617612214	1929204091	2272538516	2023734908	1980347013	2337477192	3118015694	1970617185	1877052873	2448438576	1927047501	2759111015	2344621116	277991172	1831460326	2006830053	2174602171	3322696787	3127091155	2189952497	3689110408	2828630619	2608500582	3295369911	3898380473	2576106103	3676134097	281078547	2482769115	1832274135	4022039104	3847151815	2418511035	2897469497	2593602731	35973972	2885613077	2740571774	2799822972	2435514229
Creatine	5024752777	4529411747	5236246272	4797953527	6117354614	4699128425	4985309618	432349015	4606908573	4597455489	5140822129	4933759414	4658038392	4555427834	487938394	5245925526	4831980018	4905545645	4954715081	4623758698	500614818	6086232903	684873731	4820238783	7200509141	5993112867	5440646862	5352965124	5378603226	6116801329	5534125464	4800625109	4749573499	5035136152	4879409052	5337619637	575857475	5748137098	562280615	632912124	573054476	6112991992	5590089079	5272127922
Pipecolic acid	1366159204	5517978036	1474490562	1546063871	1651813008	1110147771	1329246345	1159874581	1097763931	1273201446	1789385454	1304370886	10047671	1349864883	1247938578	1415761112	1588551792	1419317982	1320109045	1014440545	176752129	1106439854	2362689461	1576330057	4520339855	1974945376	1974092449	1535976251	1457090331	3068342303	1641665794	1238162424	1833201091	1332047653	37956372	1736275359	1372617511	1380988255	1562194692	2940902589	1670904833	2475150974	2668224623	2022457456
Cystine	5707234689	2961168153	8691814415	5369374302	2154362229	21939675	7241051831	1011778077	1348007227	17370295	2496665917	1126317	9594965	1184284731	1288767	1064551	1660044962	533513	13870345	10509605	1094630808	1754723	1301121	9449255	3990747692	594188	6930620841	1234705077	1328090109	20853665	188036533	5092730769	3350069547	581802	3275562154	2139083101	7015284257	832467	13859605	9985435	5394855	7979235	1022088	1249429308
Cystathionine	4181841944	5047484569	5047847856	4750475388	3686651536	2415371619	3393985587	320765795	2085354081	313296565	4820494378	37713423	2443723973	2580070124	243581665	29583955	2532197063	25190972	20298194	2975151975	2913912554	6108253409	697825005	32969076	29459925	5991211718	2163939235	5450684271	9671108241	347554345	7257569134	1026277692	2566059369	44108929	76601798	6623206821	3950845084	377710245	3753370736	5463448	192627155	6322271185	4404419116	4043721653
Valine (isotope)	4174128674	4317462664	4744431236	4257950209	4113510266	4034008856	39800115	3749273833	3828933717	3710577882	3921902529	3670705035	3735854324	3329335059	3546228185	3633084797	3791482746	3674255677	3367959906	3484391557	3600946747	4352250208	5318321351	4027222492	4896819087	5096882282	4096357494	4086713452	4697593099	4052171797	4219976006	5136359545	3656486465	3570846258	3648402257	3900220453	3755876716	37937366	3262140953	4772146733	4360883988	4782366257	5595819211	4506914325
Valine	2241058649	2459433567	2746678428	1710988392	324659841	1975727185	2303604341	1935335111	1771323725	2044814308	2690943496	1458806924	1875308921	1951746619	1781159981	2249884684	1945413984	1829535138	1397178625	1899706002	1421818514	3496798041	2807656118	2337943455	5586603735	3089958803	231413275	2781128101	3010926362	2827087445	3558945281	5725580769	2173332021	1947024268	3324309965	3709972038	2444209058	2681158748	2792943412	2876424993	2458442341	2073278467	3629817335	3740593489
CAR(2:0)	2089026759	1853898941	2011912036	1702966349	2375046237	2320979285	2104599152	1581891618	196034242	1639541495	2440076649	1906893766	1662803802	2070295457	1646701586	2266076757	1583858875	1129643154	1763671689	1455301773	1556881155	2321256087	2302318169	2200359828	319896194	2726964561	1579002251	2543260582	1993843676	2926089558	2676444889	1043178449	1510415685	2555494769	1980398576	2613069341	2689724883	1946893882	2178668978	247094855	2270158169	1716121968	2914647058	2993078314
Methionine	1101334517	1487374938	121003201	1040524089	103909215	7865409705	9752784945	8270514253	9141729444	1038586549	1112522663	1029358018	70223869	9042950576	8363471368	1093824007	8875805722	9081666925	6969402469	75011748	85259704	1142838111	1582617141	1026953779	5588997213	1204167577	5363169173	1025732298	1216049719	7782870739	103659673	3333293846	7372610263	7595739035	7413312301	5526974588	1054949211	1077732068	7437670086	1392999086	1005773109	1381598626	1473576588	5865022869
Tyrosine	2272353976	4188984	1911169367	2069383704	1888054535	138159325	1675076347	1606570821	227298933	2023886523	2597153014	1624432714	1206777899	1868246826	1454043056	2152422036	1647962337	1929265473	1417240405	1892538579	1803783031	1360379699	3114316214	1864764365	1934464115	2018309406	114833343	266972806	3618357736	2172605892	2549246278	2725025	1750193122	1329220857	3281861565	1093546532	2001114093	3725703618	1686921242	3967000115	1806672946	2884329543	3397778155	1893005633
Isoleucine (isotope)	3018690451	2987011352	32374767	2948019666	2795694183	2850711237	2800651904	2728498876	2666832932	2555533136	2719670693	2551262636	2614378422	2361158211	2384104809	2463450021	2435443379	2355465677	2335105747	2450043763	2412086596	3114709154	3437999416	2734724604	3137660587	3329711346	2815784173	299089942	3381207467	2804249853	3068507666	2719432267	2671482671	2531856825	2581617276	2784538679	2655007852	2532425765	2277238301	3152973793	2855113697	3141995062	3590678265	3212684372
Leu-Ile	4031411215	4621495792	4205467164	3406600877	5430320777	3600713792	4006389275	2860506009	291240125	4053552294	4212601615	3030151456	3105302903	3419566027	2831485512	4203217055	3723684084	3077621551	2965496733	3258733084	2837893407	5046103435	470266214	3452625028	6980899338	8970198638	3832476532	4738148154	4560275247	44932705	7546522546	4277564944	36375594	334619544	5655012518	7816646636	4472561814	3667226931	3404314804	4300922455	4204818107	4616440497	6049554708	609251417
CAR(3:0)	1215824151	4653395539	1480360338	9860170967	8130433862	7552002308	1454228306	5102685635	6694555328	5851676928	6785993789	9034491312	5560815547	7155172962	7358222692	86459275	3692461077	7266027692	3843689183	1070995026	9073120604	1096042946	5599260186	12726558	9722772813	1396720689	49198	4803643147	8391638391	614649321	5421025731	3373547423	3240111645	2407168131	484323255	3881958031	6073916879	7119352923	6578223385	6351556896	6403882795	7621231204	6083964333	503193823
Pyroglutamic acid	1850154184	2876551204	1881580762	2110844071	2161627838	1603107869	1827476289	1623274276	1657343918	1656121239	1914822354	1854647165	1769975293	1648550582	1413861303	1730959072	1572566058	1481620241	1474061664	1538372828	1572071836	1855031583	2329186935	1939549706	2596781908	2205677886	1379026624	2324326485	2137073486	1718332721	2100916867	1744889795	1429310907	1496575559	3517507887	2308500401	1752020194	1846633409	177300062	180704321	1535108738	1563269221	1752935565	1865558068
Phenylalanine (isotope)	1405044151	1399660047	1440217688	1413772295	1348539016	1366675488	1269813241	1256609419	127309478	1201904024	1327070617	1198858572	1300852472	1099324496	1206571398	1183365766	1178003406	1160660039	1113636348	1208718745	1270405625	140270521	1537924869	1392589862	1489055727	150347264	1404634233	1461904638	1516485756	1414959994	1440877002	1212051309	1244696469	1169981801	1214537662	1301494388	1353069648	1233424697	1154064576	1498899977	1292171075	1410678546	1463385966	1416413006
Phenylalanine	8522295164	1089000629	7604783286	6783322827	7681104723	5571283432	6844063445	6182399314	5364496096	7069057456	7611709221	5895721996	5024086957	6923596316	5897598554	7518681291	6199708372	7563471764	4268240723	5731783012	5835472923	6885479744	1022110969	7151350511	6456626394	8660842649	6850814594	7411890335	9406753886	6575230857	7721519179	3992370108	667958396	5794465899	1143737113	5418996138	7099956061	6684268527	5947203275	9135597879	6435885406	7566311397	7052105181	499429117
Aspartic acid	1237218789	118933367	1298829688	1083558057	1244502447	1114517382	125414131	9928300069	106418592	1072870421	1160160357	1106348578	1013363746	1082276132	9944062036	1075972078	9589089564	8840299288	8431584592	8603011368	9397877837	1035573047	1512216702	11275162	9616937871	1245356049	8873665415	9005900275	1034453518	9193948035	8582597602	9791950444	7474919898	7867982561	7291948811	9804438703	7547170774	7581336886	7261668592	8952669346	7236473181	7995609041	994775779	8037920673
CAR(4:0)	9116374581	3429980848	2230765409	9740205304	5916325041	7695571315	1076570248	1443839996	7069021366	4516469785	7413060786	8759119903	8286448615	7313773769	8884100897	8502210286	7593700663	5461328791	7713346227	1077633415	1142355664	768662469	6290620248	909426043	2071709373	1394112132	747690585	4205641793	1364586228	1127341381	5748711759	3078801015	5945507976	7855511115	9904226416	4875196276	10603166	1038057642	1033733638	5994973821	8731469606	8363425984	9260483864	1164787586
Tryptophan	9288592729	1985643834	1038576642	6115140191	9911597845	8748455446	7704812095	9974930555	7594930386	9861211663	8681982845	4609126961	8641523357	7287277975	1000145404	7801278152	8720100913	9048604214	6341453053	8712156249	6243343218	1182878989	869135685	8452431992	6439941267	1193071282	7412304266	9398722966	137916645	8510221837	8001835841	4010111021	1001312094	6632720626	1251594811	5342797546	9070311907	1219726878	660553529	1369875157	8657263837	108743459	1026877549	580872869
Glutamic acid	3648975968	3701872273	3798522129	3649660332	3812383923	3373444383	3602252335	3210561867	3300013626	3183142613	3399315384	3272813686	3093008602	3098769669	3006038867	3141157765	2885759065	2971047338	2771453964	2764499453	3094718302	3367758075	3863773348	3251916119	347545102	3541542949	3100709907	3172231704	3390715278	3353904667	3171717698	2687410388	2696195238	2505968313	2964278944	2937612329	287926291	3011092738	2736836423	3062405948	2756544411	2699668183	3015829644	2921455188
N,N-dimethylphenylalanine (internal standard)	1639346759	1761336327	1710299348	1824704542	160790176	172216029	1589736525	1615263641	1672875011	15834845	1582458188	1500270793	1519979128	1384587287	1403955232	1446348971	1513724618	1452057144	1449713052	1365505711	1234353116	1587583569	1638009013	1473613247	1612814874	1505231103	1821643223	1867925559	1889629438	1820902122	1791424005	1744490109	1726467573	1614070295	1644273268	1494186193	1533362915	1562112982	136131389	1727251924	1583316301	1651719447	1510960626	1526895948
Aminoadipic acid	8044864928	3304776075	8932122556	7171536049	6775827597	6324160933	6559738627	6007639523	4318095197	6808194701	5815251324	6666220924	6036104621	629699065	652838691	5334378364	582939946	5386158136	1783957943	4683011743	6679347735	7066075266	9038913187	6401773397	3240922189	8743852529	330981419	1506425501	4510471563	2540031468	4563389948	7267482365	2789234931	1486067589	1880932451	429699911	1447857995	3347659872	2650321961	3120714002	2004876547	482766847	2928669177	682578556
CAR(4:0(3Me))	1361372479	1509323151	1744706088	1051996713	2213266176	2094007412	1681763692	1306714177	1259543611	1148454071	1730394927	123471616	5186371914	124414999	1442894535	1362716341	1139352669	9591933054	1221038607	1811981716	907147152	2530541308	1418941626	1603486308	2853312747	2038471796	9558166592	1456701443	1069648664	1111167026	201340577	1266274199	5805036853	1020703347	844109322	1208806499	1472252267	1038638005	1016801936	9082830115	72518105	7499509054	810375585	220636995
CAR(6:0)	563145	1150753	1599125	75783	8432433841	6512490769	1380415154	4221376923	4412861538	6105338462	8768525043	9450865	866583995	8274417585	7880800385	2072975	103628	371535	7932065	9894684987	1069687	8291710769	7214465385	6865242308	77947	1768685231	320955	1993392308	2323915	8480148077	295185	3344730769	109351	1992445	1982976923	1177082885	472908	7714135	4715205531	4833038462	8349057692	6524545769	7222234685	3029819615
C8 (isotope)	1741657058	1805222	1722153082	1780171686	174163901	189290122	1739332956	1636790701	1720738809	1626728934	1751284775	1651376931	168562952	1560182808	1456621739	1566729714	1515106136	1530607199	1631493002	1507407535	144925578	1813146211	1840217448	186846396	164343442	1693521206	1614282906	1817734673	1864526664	1813944683	1707497864	176881014	1670918772	1627844023	1688801927	1639256184	1501832475	1532555571	1384767208	1824608153	1821924156	175195881	1800761622	1728512035
CAR(8:0)	1516230631	1466317876	1404389093	1533508434	1377724001	1644185622	141798603	1327184068	1483255996	1430022397	1490245594	138623335	1356767868	1330340426	12739612	1327630187	1550452278	1301501629	1332013416	1216235704	1258746079	1739746446	162968387	1569346699	1387722371	1547927927	12764111	1467039365	1556363433	1450458652	1685983869	1458012312	1425125435	141492645	1336182511	1450745414	12458252	1238911644	1161284332	1479580054	1571740451	1550378804	1659849812	1629236818
N-Acetylaspartic acid	2115541925	2154889323	2172522807	2068982405	2307727932	20490996	2110985452	1909514832	1917572873	1929453272	2008813803	1941201878	186850288	18289059	1769671573	179791197	168090513	1776820043	1656210695	1672884878	1637727057	2003006522	205052401	1933956166	184729071	1846924716	1981702006	2208068729	2153680635	2061410268	2086103648	1993982085	1794208955	1729642754	2008722701	202023677	1776375015	1936815956	1733584357	1915258378	1751810849	1776397933	1851589864	1926498235
N-acetylglutamic acid	1884483626	2261197387	2400966596	2242173688	2162861886	1847481254	1920183965	1942889649	1854175217	2087069726	2259237123	1798292389	183648942	1808892313	1638752815	1723731126	1699435243	1815054817	1574330432	1701321569	1806863635	215622548	2386593367	2075779368	2294259441	2553675741	2513432016	230007792	2400193397	3181735114	2499250745	1399674294	257221237	1996974347	2575960099	2286672073	21180796	1969393718	1700246447	2830370694	2469559851	2515130644	2940804562	25329785
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	PubChem ID
Taurine	1123
Ornithine	6262
Histidine	6274
3-Methylhistidine	64969
Lysine (isotope)
Lysine	5962
1-Methylhistidine	7020397
Arginine	28782
Arginine (isotope)
Glycine	5257127
Asparagine	6267
Serine	5951
Asparagine (isotope)
Glutamine	5961
Glutamine (isotope)
Threonine-Isothreonine	6288
Beta-Alanine	239
cis-4-Hydroxyproline	440015
Alanine	5950
Citrulline	6992098
Citrulline (isotope)
Trimethylglycine	248
gamma-Aminobutyric acid	119
C0 (isotope)
Carnitine	10917
Proline	145742
Creatine	586
Pipecolic acid	25200477
Cystine
Cystathionine	834
Valine (isotope)
Valine	6287
CAR(2:0)	10917
Methionine	5255805
Tyrosine	6057
Isoleucine (isotope)
Leu-Ile	435718
CAR(3:0)	10917
Pyroglutamic acid	7405
Phenylalanine (isotope)
Phenylalanine	6140
Aspartic acid	70701347
CAR(4:0)	264
Tryptophan	6305
Glutamic acid	33032
N,N-dimethylphenylalanine (internal standard)
Aminoadipic acid	469
CAR(4:0(3Me))	6426851
CAR(6:0)	10917
C8 (isotope)
CAR(8:0)	379
N-Acetylaspartic acid	65065
N-acetylglutamic acid	70914
METABOLITES_END
#END