#METABOLOMICS WORKBENCH tcavallo_20160616_064831 DATATRACK_ID:649 STUDY_ID:ST000415 ANALYSIS_ID:AN000657 PROJECT_ID:PR000324
VERSION             	1
CREATED_ON             	July 12, 2016, 8:36 am
#PROJECT
PR:PROJECT_TITLE                 	Toxicokinetics and Metabolomic Disrupting of the Flame Retardant Mixture
PR:PROJECT_TITLE                 	Firemaster 550
PR:PROJECT_TYPE                  	Metabolome Evaluation
PR:PROJECT_SUMMARY               	Pregnant lab rats (dams) were assigned to three groups: a control group, which
PR:PROJECT_SUMMARY               	was not exposed to Firemaster (FM) 550; a low-dose group, which ingested 100 µg
PR:PROJECT_SUMMARY               	of FM550 once daily throughout pregnancy; and a high-dose group, which ingested
PR:PROJECT_SUMMARY               	1000 µg FM550 on the same schedule. The placentas were harvested immediately
PR:PROJECT_SUMMARY               	after birth, frozen on dry ice and pulverized in liquid nitrogen via mortar and
PR:PROJECT_SUMMARY               	pestle. The overall objective is to investigate the differences in the metabolic
PR:PROJECT_SUMMARY               	profiles of the placentas in each phenotypic group.
PR:INSTITUTE                     	North Carolina State University
PR:DEPARTMENT                    	Center for Human Health and the Environment
PR:LABORATORY                    	WM Keck Center for Behvioral Biology
PR:LAST_NAME                     	Patisaul
PR:FIRST_NAME                    	Heather
PR:ADDRESS                       	Raleigh, NC 27695
PR:EMAIL                         	hbpatisa@ncsu.edu
PR:PHONE                         	919.515.2011
#STUDY
ST:STUDY_TITLE                   	Toxicokinetics and Metabolomic Disrupting of the Flame Retardant Mixture
ST:STUDY_TITLE                   	Firemaster 550
ST:STUDY_TYPE                    	Low Dose and High Dose Exposure to Firemaster (FM) 550
ST:STUDY_SUMMARY                 	Pregnant lab rats (dams) were assigned to three groups: a control group, which
ST:STUDY_SUMMARY                 	was not exposed to Firemaster (FM) 550; a low-dose group, which ingested 100 µg
ST:STUDY_SUMMARY                 	of FM550 once daily throughout pregnancy; and a high-dose group, which ingested
ST:STUDY_SUMMARY                 	1000 µg FM550 on the same schedule. The placentas were harvested immediately
ST:STUDY_SUMMARY                 	after birth, frozen on dry ice and pulverized in liquid nitrogen via mortar and
ST:STUDY_SUMMARY                 	pestle. The overall objective is to investigate the differences in the metabolic
ST:STUDY_SUMMARY                 	profiles of the placentas in each phenotypic group.
ST:INSTITUTE                     	RTI International
ST:DEPARTMENT                    	RCMRC
ST:LAST_NAME                     	Sumner
ST:FIRST_NAME                    	Susan
ST:ADDRESS                       	3040 E Cornwallis Road, Research Triangle Park, NC 27709
ST:EMAIL                         	ssumner@rti.org
ST:PHONE                         	919-541-7479
ST:NUM_GROUPS                    	3
ST:TOTAL_SUBJECTS                	28
ST:NUM_MALES                     	14
ST:NUM_FEMALES                   	14
#SUBJECT
SU:SUBJECT_TYPE                  	Animal
SU:SUBJECT_SPECIES               	Rattus norvegicus
SU:TAXONOMY_ID                   	10116
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	81979-10B	Group:CONTROL | Gender of Pup in Placenta:M	Species=Rat; Matrix=Placenta; Datafile Name=151214ajdssa07
SUBJECT_SAMPLE_FACTORS           	-	81014-7B	Group:HIGHDOSE | Gender of Pup in Placenta:M	Species=Rat; Matrix=Placenta; Datafile Name=151214ajdssa09
SUBJECT_SAMPLE_FACTORS           	-	81009-4B	Group:LOWDOSE | Gender of Pup in Placenta:M	Species=Rat; Matrix=Placenta; Datafile Name=151214ajdssa10
SUBJECT_SAMPLE_FACTORS           	-	81014-7A	Group:HIGHDOSE | Gender of Pup in Placenta:F	Species=Rat; Matrix=Placenta; Datafile Name=151214ajdssa11
SUBJECT_SAMPLE_FACTORS           	-	81978-8A	Group:HIGHDOSE | Gender of Pup in Placenta:F	Species=Rat; Matrix=Placenta; Datafile Name=151214ajdssa12
SUBJECT_SAMPLE_FACTORS           	-	81980-12B	Group:CONTROL | Gender of Pup in Placenta:M	Species=Rat; Matrix=Placenta; Datafile Name=151214ajdssa14
SUBJECT_SAMPLE_FACTORS           	-	81980-P3	Group:CONTROL | Gender of Pup in Placenta:F	Species=Rat; Matrix=Placenta; Datafile Name=151214ajdssa15
SUBJECT_SAMPLE_FACTORS           	-	81983-5B	Group:HIGHDOSE | Gender of Pup in Placenta:M	Species=Rat; Matrix=Placenta; Datafile Name=151214ajdssa17
SUBJECT_SAMPLE_FACTORS           	-	81000-9A	Group:CONTROL | Gender of Pup in Placenta:F	Species=Rat; Matrix=Placenta; Datafile Name=151214ajdssa18
SUBJECT_SAMPLE_FACTORS           	-	81002-P5	Group:CONTROL | Gender of Pup in Placenta:F	Species=Rat; Matrix=Placenta; Datafile Name=151214ajdssa19
SUBJECT_SAMPLE_FACTORS           	-	81978-8B	Group:HIGHDOSE | Gender of Pup in Placenta:M	Species=Rat; Matrix=Placenta; Datafile Name=151214ajdssa21
SUBJECT_SAMPLE_FACTORS           	-	81983-5A	Group:HIGHDOSE | Gender of Pup in Placenta:F	Species=Rat; Matrix=Placenta; Datafile Name=151214ajdssa23
SUBJECT_SAMPLE_FACTORS           	-	81984-2B	Group:LOWDOSE | Gender of Pup in Placenta:M	Species=Rat; Matrix=Placenta; Datafile Name=151214ajdssa24
SUBJECT_SAMPLE_FACTORS           	-	81980-12A	Group:CONTROL | Gender of Pup in Placenta:F	Species=Rat; Matrix=Placenta; Datafile Name=151214ajdssa26
SUBJECT_SAMPLE_FACTORS           	-	81980-P4	Group:CONTROL | Gender of Pup in Placenta:M	Species=Rat; Matrix=Placenta; Datafile Name=151214ajdssa28
SUBJECT_SAMPLE_FACTORS           	-	81002-P6	Group:CONTROL | Gender of Pup in Placenta:M	Species=Rat; Matrix=Placenta; Datafile Name=151214ajdssa29
SUBJECT_SAMPLE_FACTORS           	-	81991-6A	Group:HIGHDOSE | Gender of Pup in Placenta:F	Species=Rat; Matrix=Placenta; Datafile Name=151214ajdssa30
SUBJECT_SAMPLE_FACTORS           	-	81977-3A	Group:LOWDOSE | Gender of Pup in Placenta:F	Species=Rat; Matrix=Placenta; Datafile Name=151214ajdssa31
SUBJECT_SAMPLE_FACTORS           	-	81000-9B	Group:CONTROL | Gender of Pup in Placenta:M	Species=Rat; Matrix=Placenta; Datafile Name=151214ajdssa33
SUBJECT_SAMPLE_FACTORS           	-	81009-4A	Group:LOWDOSE | Gender of Pup in Placenta:F	Species=Rat; Matrix=Placenta; Datafile Name=151214ajdssa35
SUBJECT_SAMPLE_FACTORS           	-	81979-10A	Group:CONTROL | Gender of Pup in Placenta:F	Species=Rat; Matrix=Placenta; Datafile Name=151214ajdssa36
SUBJECT_SAMPLE_FACTORS           	-	81975-1A	Group:LOWDOSE | Gender of Pup in Placenta:M	Species=Rat; Matrix=Placenta; Datafile Name=151214ajdssa37
SUBJECT_SAMPLE_FACTORS           	-	81987-11A	Group:CONTROL | Gender of Pup in Placenta:F	Species=Rat; Matrix=Placenta; Datafile Name=151214ajdssa39
SUBJECT_SAMPLE_FACTORS           	-	81987-11B	Group:CONTROL | Gender of Pup in Placenta:M	Species=Rat; Matrix=Placenta; Datafile Name=151214ajdssa42
SUBJECT_SAMPLE_FACTORS           	-	81975-1B	Group:LOWDOSE | Gender of Pup in Placenta:F	Species=Rat; Matrix=Placenta; Datafile Name=151214ajdssa44
SUBJECT_SAMPLE_FACTORS           	-	81977-3B	Group:LOWDOSE | Gender of Pup in Placenta:M	Species=Rat; Matrix=Placenta; Datafile Name=151214ajdssa45
SUBJECT_SAMPLE_FACTORS           	-	81984-2A	Group:LOWDOSE | Gender of Pup in Placenta:F	Species=Rat; Matrix=Placenta; Datafile Name=151214ajdssa46
SUBJECT_SAMPLE_FACTORS           	-	81991-6B	Group:HIGHDOSE | Gender of Pup in Placenta:M	Species=Rat; Matrix=Placenta; Datafile Name=151214ajdssa49
#COLLECTION
CO:COLLECTION_SUMMARY            	The placentas were harvested immediately after birth by surgery, then frozen on
CO:COLLECTION_SUMMARY            	dry ice and pulverized in liquid nitrogen via mortar and pestle.
#TREATMENT
TR:TREATMENT_SUMMARY             	Control group was not exposed; Low-dose group ingested 100 µg of FM550 once
TR:TREATMENT_SUMMARY             	daily throughout pregnancy; and High-dose group ingested 1000 µg FM550 on the
TR:TREATMENT_SUMMARY             	same schedule.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Aliquots of approximately 50 mg of placental tissue were mixed with 1 mL 3:3:2
SP:SAMPLEPREP_SUMMARY            	ACN:IPA:H2O by vortex mixer then centrifuged. Supernatant recovered. Archived
SP:SAMPLEPREP_SUMMARY            	450µL of supernatant. Continued prep of remaining 450µL supernatant.
SP:SAMPLEPREP_SUMMARY            	Evaporated to dryness w/speed vac. Formation of methoximes by adding 10µL of
SP:SAMPLEPREP_SUMMARY            	40mg/mL MeOx in pyridine to each sample. Placed onto Thermomixer for 90 min at
SP:SAMPLEPREP_SUMMARY            	30⁰C. Then FAME retention index markers and MSTFA added to each sample for
SP:SAMPLEPREP_SUMMARY            	derivatization step. Samples returned to Thermomixer for 45 min at 70⁰C.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	GC
CH:INSTRUMENT_NAME               	Leco Pegasus 4D GC
CH:COLUMN_NAME                   	Restek Rtx-5Sil MS (30 x 0.25mm, 0.25um)
CH:FLOW_GRADIENT                 	constant flow
CH:FLOW_RATE                     	1ml/min
CH:COLUMN_PRESSURE               	12.8psi
CH:INJECTION_TEMPERATURE         	250C
CH:RETENTION_INDEX               	FAME markers C8-C30
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Leco Pegasus 4D GCxGC TOF
MS:INSTRUMENT_TYPE               	GC x GC-TOF
MS:MS_TYPE                       	EI
MS:ION_MODE                      	POSITIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	Intensity
MS_METABOLITE_DATA_START
Samples	81983-5A	81978-8B	81991-6B	81991-6A	81014-7A	81014-7B	81983-5B	81978-8A	81002-P6	81980-P4	81979-10A	81000-9B	81987-11B	81987-11A	81984-2A	81977-3B	81980-12B	81979-10B	81000-9A	81980-P3	81980-12A	81002-P5	81009-4B	81984-2B	81977-3A	81009-4A	81975-1A	81975-1B
Factors	Group:HIGHDOSE | Gender of Pup in Placenta:F	Group:HIGHDOSE | Gender of Pup in Placenta:M	Group:HIGHDOSE | Gender of Pup in Placenta:M	Group:HIGHDOSE | Gender of Pup in Placenta:F	Group:HIGHDOSE | Gender of Pup in Placenta:F	Group:HIGHDOSE | Gender of Pup in Placenta:M	Group:HIGHDOSE | Gender of Pup in Placenta:M	Group:HIGHDOSE | Gender of Pup in Placenta:F	Group:CONTROL | Gender of Pup in Placenta:M	Group:CONTROL | Gender of Pup in Placenta:M	Group:CONTROL | Gender of Pup in Placenta:F	Group:CONTROL | Gender of Pup in Placenta:M	Group:CONTROL | Gender of Pup in Placenta:M	Group:CONTROL | Gender of Pup in Placenta:F	Group:LOWDOSE | Gender of Pup in Placenta:F	Group:LOWDOSE | Gender of Pup in Placenta:M	Group:CONTROL | Gender of Pup in Placenta:M	Group:CONTROL | Gender of Pup in Placenta:M	Group:CONTROL | Gender of Pup in Placenta:F	Group:CONTROL | Gender of Pup in Placenta:F	Group:CONTROL | Gender of Pup in Placenta:F	Group:CONTROL | Gender of Pup in Placenta:F	Group:LOWDOSE | Gender of Pup in Placenta:M	Group:LOWDOSE | Gender of Pup in Placenta:M	Group:LOWDOSE | Gender of Pup in Placenta:F	Group:LOWDOSE | Gender of Pup in Placenta:F	Group:LOWDOSE | Gender of Pup in Placenta:M	Group:LOWDOSE | Gender of Pup in Placenta:F
phosphate	1636784	2837385	1479542	3182796	3927304	3358917	3088799	2597496	4415526	3180558	3812615	4334714	3039364	3226188	2898097	2245782	2339514	4354884	2103975	2471411	4385011	3863119	2265568	1663721	2875832	2896386	2564589	4341290
stearic acid	1820235	1728996	1781186	1512196	1707176	1789663	1653448	1785737	1817858	1853533	1461971	1584126	1654227	1215895	1891210	1800444	1722600	1901499	1727460	1513123	1683239	1654743	1908226	1834880	1593161	1481625	1462726	1661590
glycine	2080131	1832072	2185311	1518779	2286967	1299293	1739701	1755689	2055894	1540649	1854778	2730682	2372613	2207047	2437018	3599051	1199671	1408642	2260166	1625439	1752278	2600122	1641775	1973574	3809905	2405131	2471302	3480776
glycerol	278362	289591	306694	376452	19584	255231	49093	291216	464368	559344	341126	429725	376720	306525	353013	415830	354607	453828	347363	48534	371368	347474	342332	438679	391269	492048	493454	489848
urea	21704	23057	23438	13269	25945	12672	18644	23031	11587	14994	438905	14545	22352	9151	17718	25101	16684	15858	13534	9682	13993	13840	14090	15429	18501	18035	17848	20802
1,5-anhydroglucitol	67004	60176	61559	68844	45212	29785	69813	52896	94216	75390	74924	66797	54035	51824	85792	58933	50083	89109	64031	58740	64285	69623	60175	93662	54939	53909	68445	72174
oxoproline	2578870	2565610	1592757	2526593	1432024	1580207	2534137	2047490	930858	2851201	1846183	3011580	2368715	2845856	1631910	2107222	1771749	1691095	2845057	2309659	3034692	2789788	2035858	3144882	3140421	2048051	3582686	3727063
benzoic acid	52438	40600	49989	39978	42178	32883	46463	43012	52545	45207	20597	43663	49547	35132	47488	45152	46277	46310	35587	39422	44147	40745	41547	42878	48544	33069	41834	44736
phthalate ester	37041	61836	28388	106270	31927	27213	102396	79791	118263	143453	38565	87047	29719	67699	89141	33154	25420	30178	118260	101335	76573	125124	48508	116298	34984	25180	37401	45582
citric acid	97989	88724	80187	95299	94045	39559	103964	92239	121278	117427	75841	105945	85764	89737	108408	122831	81544	77172	78471	97931	111415	91480	121754	124199	107236	77263	123282	161490
beta-hydroxybutyric acid	117106	147530	135664	118023	179262	113236	72650	215996	217945	241219	144569	157565	175662	147124	202613	200963	215574	225123	153637	199544	231806	168959	179799	232563	202272	138085	214001	201833
linoleic acid	3309	2898	3854	1494	1735	2829	2272	2728	3303	5527	3819	2482	3438	2563	2944	3029	3501	5650	4638	3461	2666	3301	3176	4081	2080	6494	3329	4415
myristic acid	4211	3650	3800	3416	3328	3141	4765	3720	4980	4368	3136	3486	3645	3215	4115	3767	4500	4451	3768	4151	4033	4357	4628	5448	3322	3220	3909	3996
pelargonic acid	3125	2594	2146	2295	2427	1520	1708	2611	2954	2693	1154	2201	1943	1927	2703	2187	3161	2365	1844	2311	3000	2203	2462	2799	2386	1289	1721	2882
2-hydroxybutanoic acid	13689	21459	8252	10356	19427	11626	12180	20931	16685	33586	11577	13176	13356	11189	28646	12656	25632	14823	13467	24991	27644	14843	36566	29345	12919	27528	21945	25829
arachidiic acid	19995	18719	23737	19283	17875	19575	18618	20623	22296	24875	20395	20545	22584	14629	20320	21138	18307	34539	20040	17587	19376	20670	21266	21235	19214	29915	21170	22533
heptadecanoic acid	7405	7081	7542	6786	7573	7519	7342	7139	7903	8097	6257	6915	7114	5386	7431	7317	7676	8743	7631	7088	6899	7869	7824	9851	6390	6967	6916	7265
alpha-ketoglutarate	2705	2541	14068	2451	3490	2144	3241	2821	6085	3422	10733	1905	13331	3337	2623	20128	2924	2429	1699	4326	4386	3143	4519	2417	18545	12082	26665	2973
palmitoleic acid	2325	1947	2972	2567	2207	3054	7185	889	2121	4004	2965	2178	2598	2171	3063	2631	2772	4316	3203	2256	2343	2111	3743	1671	1932	6921	3573	4686
valine	806319	875890	693852	638298	1306251	938444	933993	759938	1243067	1375361	712040	903864	729218	789952	900090	1214550	891293	1081548	922552	1235778	1140472	1389704	1046710	1074329	1405424	877736	1199785	1527667
shikimic acid	2304	2701	2352	2602	2585	2134	2246	2218	3144	2943	3043	2499	2648	3451	2445	2908	2049	4175	2389	2183	2635	2244	2559	2347	3167	2683	3941	3794
salicylic acid	1719	2066	1041	1307	2252	2035	2121	2192	2343	1572	1166	1499	1603	1382	1379	1400	2386	1908	1727	2335	1512	2053	2134	2791	1243	807	1858	1892
N-acetyl-L-aspartic acid 1	13985	16302	14845	14582	16899	6455	18393	13269	21198	13982	10714	23175	12187	16714	12080	19313	15230	14456	13916	16588	18611	18662	13721	19314	22229	11989	105011	59399
serine minor	125904	125203	87296	112451	149591	108711	127863	108413	147660	138059	9167	131885	97484	179831	108197	129849	115315	137326	138374	111277	110120	121069	114812	137233	140130	75232	137231	143288
glucose-6-phosphate major	566	664	372	484	1219	364	587	611	648	700	6758	346	472	466	15107	994	484	12747	6139	7044	706	525	781	539	566	437	13253	16470
lysine	391458	475254	517325	578706	680302	367499	579658	538518	781102	625159	702952	689944	547909	677334	638201	910989	497945	611270	511821	795952	785889	610948	671431	599964	939645	741938	891301	1031868
glutamic acid 2TMS	1533554	1345164	945256	1117673	850909	701136	1170096	1267428	2807375	2034439	1101272	1639841	1628702	1747225	1534084	1472831	1261226	1344038	1664748	1423766	1733985	1486321	1323328	1340580	1128615	1073603	1587806	1714584
aspartate minor	89783	133997	41079	60984	69367	62099	58488	98347	70921	79730	16316	45672	50046	65960	48142	56784	66344	65690	75059	50420	56105	45644	60079	80951	70455	66996	70293	53785
threonine minor	63292	80866	39410	52659	57894	46372	58590	77107	79353	90136	18165	64925	57824	88080	57805	62549	67350	64597	63244	62230	65558	64769	68911	65957	67731	42972	72531	69737
uric acid	34263	25855	30102	21312	28813	22348	34852	32752	38270	30831	31800	38282	40385	35654	40298	43668	29523	25253	27775	29083	28200	43013	39191	37979	35463	41770	52111	64636
serine	733487	787319	622495	630845	903528	711976	762092	656166	1282696	960677	437012	946539	662523	545008	718305	665885	652598	1133011	780807	804517	975515	795674	900645	948913	1042515	471797	1118778	1031897
phenylalanine	201165	204124	219090	227136	336113	224940	277088	176994	335818	300599	159696	367782	202894	236351	242348	359129	181695	254621	319792	261582	291110	407433	261745	286708	449276	210609	339075	446176
threonine	561865	746909	419490	513485	556922	392675	544940	661833	865760	811183	363760	668534	582621	593642	638606	806586	559876	667106	568468	673558	760176	703588	704590	678003	811926	496131	816198	849931
ribitol	4776	17359	6309	6926	6870	4354	6471	7329	6836	8207	6456	7352	7087	13317	7285	6834	12495	18530	8186	12355	7752	5466	14035	14507	13758	13027	6786	8207
1-monostearin	845	1019	876	525	813	1596	889	915	666	726	626	742	1018	706	663	779	913	1545	1246	841	691	877	985	1349	631	1031	684	884
octadecanol	1966	1876	1434	1342	1655	1764	2019	2019	1817	2064	1214	1270	1731	1356	1745	1613	2657	1759	2176	1685	1349	2048	1798	2203	1246	1033	1329	1696
tyrosine	268656	255706	384212	346462	534802	296887	425824	229605	566539	421940	305391	557340	310816	355567	454591	587217	224845	405011	498515	400206	405742	683656	386928	478061	690855	342702	515177	687259
fructose 2	35680	37285	35644	48420	34242	20907	44199	36108	45962	46797	29927	51019	45459	37601	32978	42425	34275	43415	45811	46204	48594	30593	30538	43276	37376	50142	34779	26713
fructose	57630	61689	50839	76388	48830	33320	63642	50555	69263	64245	43281	74217	63877	58746	54507	58002	47375	75306	63948	62205	72674	42503	60654	79422	56916	68308	51566	44250
maleimide	22948	22017	29760	48863	19648	42307	23165	26393	26394	36883	34769	35889	23438	17950	22569	28257	39360	176529	34765	28452	30735	26422	25866	34194	47724	55719	34728	34394
cellobiose	1157	927	617	914	2924	2413	1143	1424	1655	2459	3641	2853	1129	993	1979	1342	966	2781	266	891	1105	1812	1469	2918	1654	2688	2307	3247
1-monopalmitin	623	834	787	396	579	1146	638	187	515	717	616	640	625	447	536	602	718	1140	1049	657	597	627	720	813	448	1163	669	984
leucine	1145239	1447722	1137350	1121907	1975831	1399962	1387185	1187389	1507418	1747781	1413350	1452245	1012094	1083610	1216979	1665699	1169682	1377976	1355445	1594136	1666219	1873957	1199003	1370065	1949336	1114027	1960425	2360032
proline	4064071	4170444	3778890	3853692	3981905	2547420	3723588	4079411	5009343	4343684	2460555	3787892	2917308	2524088	4780883	4889852	3433361	3839491	3082046	3272531	3523695	3755719	2988983	4555364	4800677	2225478	4107430	4816881
tryptophan	106832	117526	151372	143065	189276	117579	160336	104858	215988	192764	135323	194765	133412	136778	168139	229665	129581	192776	168734	152784	159812	214959	187544	181230	236891	158762	192602	247207
ornithine 4TMS	52554	37959	43396	41823	45587	28228	51725	31143	69435	45358	36975	61806	33762	46103	45408	72780	30792	50727	46299	52200	54827	66530	45038	44374	90533	46387	73394	102712
histidine 2	28784	63504	85831	76436	153152	77895	95187	58699	116584	104626	83900	95300	65733	81039	80137	136881	55052	117937	67357	134131	121348	121207	110669	71460	168249	108125	145988	166769
creatine major dehydrated TMS3	1640001	1744169	824385	1146942	1132352	803822	1796650	2044083	1725670	1010257	731142	1573305	1060564	1629106	1557809	2013724	764379	1473087	843119	714514	736658	1599745	660437	1510277	1728501	198680	1879689	2533421
isoleucine	383667	413421	303846	293993	645873	451401	428573	354547	544832	605003	292970	480420	358193	351532	438046	552312	386755	526667	449052	525631	530548	647050	471189	512837	692617	376486	571753	748869
cystine	4069	2800	6150	5856	8196	5645	3249	3813	7304	6164	4000	6141	5104	4673	6675	6839	3201	8108	6064	8140	6633	9964	5655	5220	11206	8538	10416	20153
glutamine 3TMS major	173113	153391	342317	174231	274412	176185	235685	181254	582504	231224	87758	230691	160205	508666	320613	622810	168235	532674	108455	237999	353946	306303	290205	170242	615192	275830	623799	996153
trans-4-hydroxy-L-proline minor1	6852	5837	3757	5842	4797	4015	5073	5822	5779	7214	1355	6443	4798	6075	5235	4862	5935	5509	7765	4032	5204	4786	5624	7191	4790	2814	1425	3974
aminomalonic acid	73959	73196	41570	84341	82876	89850	70018	98260	75376	113734	37203	147037	72863	123327	98991	98993	73481	90877	94910	81356	89011	111223	115728	108597	117653	56689	194820	113470
n-methylalanine	44690	59384	34682	38328	47414	33381	38817	55786	44245	91073	29751	49303	36227	36062	70182	35027	64424	42141	38203	65330	78666	37725	90462	78400	32344	76352	73883	77887
glycolic acid	7504	7186	3446	6237	6142	4704	6670	7753	8268	7715	6133	7056	7522	5011	5994	7299	6758	6803	6612	6476	5804	6425	4380	7640	6880	4838	7884	7983
malic acid	49331	57837	40524	51870	83337	68990	69037	56481	86835	57745	34562	91465	50609	65712	58491	88820	47306	83795	75412	68590	62228	83767	65212	64407	84408	44905	114267	119955
behenic acid	1597	1173	1367	21240	1566	1620	743	7296	13264	2241	43945	18418	1156	4517	7031	6423	896	2317	815	883	2136	5174	7246	1375	17663	1886	1589	2005
succinic acid	1527094	1632953	1154979	1161914	1495671	676767	1216634	1293273	1804271	1569039	1277126	1126520	1198679	1376232	1517562	1564312	1294869	1100242	927145	1238067	1399293	1184854	1168288	1361067	1609680	797940	1721411	2226107
alanine	8223205	7347784	6035514	6967006	7078884	5310050	8650317	7095812	9666000	9116006	3675867	8070517	6389511	6688463	8606487	7550417	7548628	7611334	6824261	7816823	8815982	8066030	8190355	8777448	8190893	6691627	8013826	9018635
uracil	130662	109571	96008	92498	100496	97131	105956	111460	179911	204151	75567	156799	160543	133364	169646	112007	112246	154165	141267	126932	122244	131605	145504	136135	106673	137154	172225	169863
uridine minor	5485	4269	11524	9803	3799	6515	4442	4804	9033	12084	9746	12347	11707	5394	6273	7192	4211	29018	4747	6089	6956	8086	6071	6851	8107	27255	12727	11662
guanosine	15305	7935	23809	18685	2456	17572	7939	9998	16801	30642	24879	23648	27067	11311	10812	6856	11593	54464	16979	10062	14593	18980	7453	16101	12524	60108	12722	8206
beta alanine	6423	5453	7067	6702	4467	2829	4593	4236	6363	5333	7246	9898	7610	7392	7776	11063	4251	2667	6694	4503	6749	6528	5021	6658	8764	9179	8385	11231
n-acetylgalactosamine	8151	11136	4478	6573	9790	8905	8805	10392	8488	8639	9862	7596	6531	6212	6280	6248	8219	11188	9921	9988	6337	10542	7912	6201	10396	11001	9309	856
glucose-1-phosphate	31778	31279	17538	27125	25626	14437	29895	25958	42818	23747	14166	27037	20954	25161	26724	33514	23692	19676	25372	24439	31532	27838	27942	32962	31699	14117	25401	27527
udp-n-acetylglucosamine	10152	11536	8729	9743	10696	6417	9010	10026	13725	8156	8751	11791	11027	11389	10301	19060	8446	9483	11034	8454	11182	10597	9672	9920	14405	8686	20748	25052
hexose-6-phosphate	152	205	136	89	274	132	130	184	111	161	90	176	163	117	116	168	174	191	111	99	110	207	217	81	174	211	139	193
2-monopalmitin	1361	1422	1767	1358	1901	2600	1509	851	1997	2615	2167	1787	2012	1466	1735	1860	1311	3581	2394	1454	1247	1924	1525	1493	1438	4414	2057	2484
isoleucine minor	24858	17987	21525	26008	56091	25588	18621	28132	34137	50468	8824	20525	25919	26600	37682	33283	22061	31654	30361	19808	13539	44947	40891	27540	20176	20073	31947	36190
glucose	121454	97640	106568	162916	199125	214351	179385	89357	142590	196873	158318	223323	100421	52433	133174	163768	48054	282528	217549	88313	98892	156886	61272	197975	198438	238083	299002	379563
glucose 2	17278	13553	14522	23645	27141	29036	24972	12262	19983	27002	22726	30653	13417	10363	18433	21558	6875	37566	29791	12256	13820	21727	8392	26751	28675	33204	39638	50496
enolpyruvate nist	19605	18694	14685	17484	13355	13790	13256	17555	36592	32302	38227	26419	15129	19843	20785	18776	16828	51604	30222	19500	20053	21189	19675	24894	18053	28744	27858	24548
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	retention index	quantified m/z	PubChem ID	KEGG ID
phosphate	347293	299
stearic acid	788356	117
glycine	370374	174
glycerol	346514	205
urea	329250	100
1,5-anhydroglucitol	635618	217
oxoproline	486729	156
benzoic acid	338781	179
phthalate ester	644918	149
citric acid	619803	273
beta-hydroxybutyric acid	280289	147
linoleic acid	777348	337
myristic acid	634958	285
pelargonic acid	399814	215
2-hydroxybutanoic acid	259826	131
arachidiic acid	856790	117
heptadecanoic acid	751505	117
alpha-ketoglutarate	508594	198
palmitoleic acid	706886	129
valine	315026	144
shikimic acid	613725	204
salicylic acid	481513	267
N-acetyl-L-aspartic acid 1	548361	158
serine minor	339553	116
glucose-6-phosphate major	812999	387
lysine	665216	156
glutamic acid 2TMS	489269	174
aspartate minor	433670	160
threonine minor	361462	117
uric acid	731820	441
serine	396979	204
phenylalanine	538950	218
threonine	411756	218
ribitol	577367	217
1-monostearin	960911	399
octadecanol	755925	327
tyrosine	672235	218
fructose 2	645861	217
fructose	640102	217
maleimide	244991	154
cellobiose	936208	204
1-monopalmitin	902507	371
leucine	347456	158
proline	365741	142
tryptophan	780426	202
ornithine 4TMS	621417	142
histidine 2	664188	154
creatine major dehydrated TMS3	503755	115
isoleucine	360577	158
cystine	805427	218
glutamine 3TMS major	601223	156
trans-4-hydroxy-L-proline minor1	460442	158
aminomalonic acid	457163	218
n-methylalanine	288139	130
glycolic acid	229350	177
malic acid	464809	233
behenic acid	920744	117
succinic acid	371358	147
alanine	244959	116
uracil	386386	241
uridine minor	857855	258
guanosine	957445	324
beta alanine	437797	248
n-acetylgalactosamine	725570	202
glucose-1-phosphate	597071	217
udp-n-acetylglucosamine	625003	226
hexose-6-phosphate	831123	387
2-monopalmitin	892167	218
isoleucine minor	295837	86
glucose	651462	319
glucose 2	659971	319
enolpyruvate nist	235895	147
METABOLITES_END
#END