#METABOLOMICS WORKBENCH efep20_20191207_063422 DATATRACK_ID:1865 STUDY_ID:ST001364 ANALYSIS_ID:AN002271 PROJECT_ID:000000
VERSION             	1
CREATED_ON             	April 20, 2020, 10:22 am
#PROJECT
PR:PROJECT_TITLE                 	Core Functional Nodes and Sex-Specific Pathways in Human Ischemic and Dilated
PR:PROJECT_TITLE                 	Cardiomyopathy
PR:PROJECT_SUMMARY               	Restricted access to human left ventricular myocardium is a significant
PR:PROJECT_SUMMARY               	limitation in the study of heart failure (HF). Here, we utilise a large human
PR:PROJECT_SUMMARY               	heart biobank of carefully procured, cryopreserved left ventricular myocardium
PR:PROJECT_SUMMARY               	to obtain direct molecular insights into ischaemic (ICM) and dilated
PR:PROJECT_SUMMARY               	cardiomyopathy (DCM), the most common causes of HF worldwide. We performed
PR:PROJECT_SUMMARY               	unbiased, deep proteomic and metabolomic analyses of 51 left ventricular (LV)
PR:PROJECT_SUMMARY               	samples from 44 cryopreserved human ICM and DCM hearts, including age-matched,
PR:PROJECT_SUMMARY               	histopathologically normal, donor controls of both genders for comparison. For
PR:PROJECT_SUMMARY               	the first time, we report perturbed thyroid hormone signalling pathways in the
PR:PROJECT_SUMMARY               	myocardium of both types of HF, and unveil the interaction of gender with HF,
PR:PROJECT_SUMMARY               	including increased nitric oxide-related arginine metabolism in male hearts, and
PR:PROJECT_SUMMARY               	many gender-specific mitochondrial and X chromosome-linked protein and
PR:PROJECT_SUMMARY               	metabolite changes. We provide all raw data, in addition to an interactive
PR:PROJECT_SUMMARY               	online application, as a publicly-available resource.
PR:INSTITUTE                     	University of Sydney
PR:LAST_NAME                     	John
PR:FIRST_NAME                    	O'Sullivan
PR:ADDRESS                       	Johns Hopkins Dr, Camperdown NSW 2006, Australia
PR:EMAIL                         	john.osullivan@sydney.edu.au
PR:PHONE                         	+447731801851
#STUDY
ST:STUDY_TITLE                   	Core Functional Nodes and Sex-Specific Pathways in Human Ischemic and Dilated
ST:STUDY_TITLE                   	Cardiomyopathy
ST:STUDY_SUMMARY                 	Restricted access to human left ventricular myocardium is a significant
ST:STUDY_SUMMARY                 	limitation in the study of heart failure (HF). Here, we utilise a large human
ST:STUDY_SUMMARY                 	heart biobank of carefully procured, cryopreserved left ventricular myocardium
ST:STUDY_SUMMARY                 	to obtain direct molecular insights into ischaemic (ICM) and dilated
ST:STUDY_SUMMARY                 	cardiomyopathy (DCM), the most common causes of HF worldwide1. We performed
ST:STUDY_SUMMARY                 	unbiased, deep proteomic and metabolomic analyses of 51 left ventricular (LV)
ST:STUDY_SUMMARY                 	samples from 44 cryopreserved human ICM and DCM hearts, including age-matched,
ST:STUDY_SUMMARY                 	histopathologically normal, donor controls of both genders for comparison. For
ST:STUDY_SUMMARY                 	the first time, we report perturbed thyroid hormone signalling pathways in the
ST:STUDY_SUMMARY                 	myocardium of both types of HF, and unveil the interaction of gender with HF,
ST:STUDY_SUMMARY                 	including increased nitric oxide-related arginine metabolism in male hearts, and
ST:STUDY_SUMMARY                 	many gender-specific mitochondrial and X chromosome-linked protein and
ST:STUDY_SUMMARY                 	metabolite changes. We provide all raw data, in addition to an interactive
ST:STUDY_SUMMARY                 	online application, as a publicly-available resource.
ST:INSTITUTE                     	University of Sydney
ST:LAST_NAME                     	John
ST:FIRST_NAME                    	O'Sullivan
ST:ADDRESS                       	Johns Hopkins Dr, Camperdown NSW 2006, Australia
ST:EMAIL                         	john.osullivan@sydney.edu.au
ST:PHONE                         	+447731801851
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
#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           	Donor8	83_1	Condition:Donor | Gender:F	
SUBJECT_SAMPLE_FACTORS           	ICM7	2_3	Condition:ICM | Gender:M	
SUBJECT_SAMPLE_FACTORS           	Donor5	37_4	Condition:Donor | Gender:F	
SUBJECT_SAMPLE_FACTORS           	DCM2	77_5	Condition:DCM | Gender:M	
SUBJECT_SAMPLE_FACTORS           	ICM8	94_7	Condition:ICM | Gender:M	
SUBJECT_SAMPLE_FACTORS           	Donor3	29_8	Condition:Donor | Gender:F	
SUBJECT_SAMPLE_FACTORS           	Donor15	15_9	Condition:Donor | Gender:M	
SUBJECT_SAMPLE_FACTORS           	ICM9	24_10	Condition:ICM | Gender:M	
SUBJECT_SAMPLE_FACTORS           	ICM1	79_11	Condition:ICM | Gender:F	
SUBJECT_SAMPLE_FACTORS           	ICM11	70_13	Condition:ICM | Gender:M	
SUBJECT_SAMPLE_FACTORS           	Donor9	20_14	Condition:Donor | Gender:M	
SUBJECT_SAMPLE_FACTORS           	Donor1	78_15	Condition:Donor | Gender:F	
SUBJECT_SAMPLE_FACTORS           	DCM1	4_19	Condition:DCM | Gender:F	
SUBJECT_SAMPLE_FACTORS           	DCM3	50_20	Condition:DCM | Gender:M	
SUBJECT_SAMPLE_FACTORS           	DCM7	14_22	Condition:DCM | Gender:F	
SUBJECT_SAMPLE_FACTORS           	ICM6	27_28	Condition:ICM | Gender:M	
SUBJECT_SAMPLE_FACTORS           	DCM4	84_32	Condition:DCM | Gender:M	
SUBJECT_SAMPLE_FACTORS           	Donor2	89_39	Condition:Donor | Gender:F	
SUBJECT_SAMPLE_FACTORS           	Donor10	12_40	Condition:Donor | Gender:M	
SUBJECT_SAMPLE_FACTORS           	DCM5	64_43	Condition:DCM | Gender:M	
SUBJECT_SAMPLE_FACTORS           	ICM10	90_45	Condition:ICM | Gender:M	
SUBJECT_SAMPLE_FACTORS           	ICM15	28_47	Condition:ICM | Gender:M	
SUBJECT_SAMPLE_FACTORS           	DCM6	43_48	Condition:DCM | Gender:F	
SUBJECT_SAMPLE_FACTORS           	ICM2	42_49	Condition:ICM | Gender:F	
SUBJECT_SAMPLE_FACTORS           	Donor4	53_51	Condition:Donor | Gender:F	
SUBJECT_SAMPLE_FACTORS           	Donor11	9_52	Condition:Donor | Gender:M	
SUBJECT_SAMPLE_FACTORS           	Donor12	47_54	Condition:Donor | Gender:M	
SUBJECT_SAMPLE_FACTORS           	DCM8	25_55	Condition:DCM | Gender:F	
SUBJECT_SAMPLE_FACTORS           	Donor6	67_56	Condition:Donor | Gender:F	
SUBJECT_SAMPLE_FACTORS           	DCM10	17_57	Condition:DCM | Gender:M	
SUBJECT_SAMPLE_FACTORS           	DCM11	32_58	Condition:DCM | Gender:M	
SUBJECT_SAMPLE_FACTORS           	ICM12	44_59	Condition:ICM | Gender:M	
SUBJECT_SAMPLE_FACTORS           	DCM12	23_60	Condition:DCM | Gender:M	
SUBJECT_SAMPLE_FACTORS           	Donor7	39_61	Condition:Donor | Gender:F	
SUBJECT_SAMPLE_FACTORS           	ICM3	95_64	Condition:ICM | Gender:F	
SUBJECT_SAMPLE_FACTORS           	ICM13	54_66	Condition:ICM | Gender:M	
SUBJECT_SAMPLE_FACTORS           	DCM13	73_67	Condition:DCM | Gender:M	
SUBJECT_SAMPLE_FACTORS           	ICM4	38_68	Condition:ICM | Gender:F	
SUBJECT_SAMPLE_FACTORS           	ICM5	34_69	Condition:ICM | Gender:F	
SUBJECT_SAMPLE_FACTORS           	Donor13	30_70	Condition:Donor | Gender:M	
SUBJECT_SAMPLE_FACTORS           	ICM14	7_72	Condition:ICM | Gender:M	
SUBJECT_SAMPLE_FACTORS           	DCM14	93_73	Condition:DCM | Gender:M	
SUBJECT_SAMPLE_FACTORS           	DCM9	40_74	Condition:DCM | Gender:F	
SUBJECT_SAMPLE_FACTORS           	Donor14	75_75	Condition:Donor | Gender:M	
#COLLECTION
CO:COLLECTION_SUMMARY            	Donor hearts were procured but not used for heart transplantation (reasons
CO:COLLECTION_SUMMARY            	included transportation logistics, donor-recipient mismatch in size, and immune
CO:COLLECTION_SUMMARY            	incompatibility), whilst heart failure samples comprised those patients
CO:COLLECTION_SUMMARY            	undergoing heart transplantation.
CO:SAMPLE_TYPE                   	Heart
#TREATMENT
TR:TREATMENT_SUMMARY             	LV samples from both donors and heart failure patients were collected and snap
TR:TREATMENT_SUMMARY             	frozen (-196 °C) immediately within the operating theatre. All samples were
TR:TREATMENT_SUMMARY             	stored in the Sydney Heart Bank at -170 to -180°C from the time of harvest.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	These samples are not post-mortem. Frozen heart tissues were crushed to powder
SP:SAMPLEPREP_SUMMARY            	in liquid nitrogen and weighed for metabolomic (~150 mg) analysis.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Agilent 1260
CH:COLUMN_NAME                   	Waters XBridge Amide (100 x 4.6mm, 3.5um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	ABI Sciex 5500 QTrap
MS:INSTRUMENT_TYPE               	Triple quadrupole
MS:MS_TYPE                       	API
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	Interface: Turboionspray, negative ionization mode Scan Mode: Scheduled multiple
MS:MS_COMMENTS                   	reaction monitoring (MRM) sMRM Window: 30 sec Target Scan Time: 1.0 sec Source
MS:MS_COMMENTS                   	Temp: 450°C Ion Source position: Vertical: 1, Horizontal: 5
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	intensity (arbitrary unit)
MS_METABOLITE_DATA_START
Samples	78_15	89_39	29_8	53_51	37_4	67_56	39_61	83_1	20_14	12_40	9_52	47_54	30_70	75_75	15_9	79_11	42_49	95_64	38_68	34_69	27_28	2_3	94_7	24_10	90_45	70_13	44_59	54_66	7_72	28_47	4_19	77_5	50_20	84_32	64_43	43_48	14_22	25_55	40_74	17_57	32_58	23_60	73_67	93_73
Factors	Condition:Donor | Gender:F	Condition:Donor | Gender:F	Condition:Donor | Gender:F	Condition:Donor | Gender:F	Condition:Donor | Gender:F	Condition:Donor | Gender:F	Condition:Donor | Gender:F	Condition:Donor | Gender:F	Condition:Donor | Gender:M	Condition:Donor | Gender:M	Condition:Donor | Gender:M	Condition:Donor | Gender:M	Condition:Donor | Gender:M	Condition:Donor | Gender:M	Condition:Donor | Gender:M	Condition:ICM | Gender:F	Condition:ICM | Gender:F	Condition:ICM | Gender:F	Condition:ICM | Gender:F	Condition:ICM | Gender:F	Condition:ICM | Gender:M	Condition:ICM | Gender:M	Condition:ICM | Gender:M	Condition:ICM | Gender:M	Condition:ICM | Gender:M	Condition:ICM | Gender:M	Condition:ICM | Gender:M	Condition:ICM | Gender:M	Condition:ICM | Gender:M	Condition:ICM | Gender:M	Condition:DCM | Gender:F	Condition:DCM | Gender:M	Condition:DCM | Gender:M	Condition:DCM | Gender:M	Condition:DCM | Gender:M	Condition:DCM | Gender:F	Condition:DCM | Gender:F	Condition:DCM | Gender:F	Condition:DCM | Gender:F	Condition:DCM | Gender:M	Condition:DCM | Gender:M	Condition:DCM | Gender:M	Condition:DCM | Gender:M	Condition:DCM | Gender:M
2-hydroxy-2-methylbutyrate	1.3336121	0.7360402	1.5705143	1.1681509	0.8507745	0.7136353	1.3305313	2.6337206	1.2028317	0.7840167	1.6890590	0.7225766	0.5960374	1.1658421	4.8866249	1.1022645	0.6209442	0.6655609	0.6937540	2.0116041	0.9027926	0.6138547	1.1918185	0.9493077	0.6912727	1.1589991	0.7537522	0.6123097	0.9652791	1.1789572	0.6417004	1.2610045	1.0409936	0.8677655	0.8523512	0.7919720	1.1716520	0.8346757	1.2412805	0.5568455	1.3838526	1.3275364	0.8014076	0.4182115
2-hydroxyglutarate	0.5956551	0.8728761	1.2168332	1.4777602	0.7278204	1.1974350	0.9622891	1.8969179	1.3215029	0.7938932	0.8405030	1.0494823	0.8733755	0.4870537	3.5709049	1.7714735	0.5088413	0.3911210	0.9186771	1.4185687	0.7475333	0.9100915	1.0458213	1.9275216	0.6117797	0.9800762	0.7751802	0.6319824	1.3497520	1.1810091	0.9531349	0.5242757	1.0147373	1.1916255	0.6261121	1.1903918	0.9109485	1.2335776	0.9727981	0.7583692	0.9758134	1.1435381	1.0841121	0.9415771
2-methylacetoacetate	0.9293642	0.9955335	1.0405571	0.9612566	1.0818340	0.9055971	0.6829194	0.7076460	0.8948449	0.5717404	0.3853052	0.6137331	0.9008739	0.4441566	0.8067308	0.8624791	0.8345124	1.0081788	0.9602471	1.4326158	1.0011713	1.2221813	1.0460016	0.7455086	1.9817084	1.0033602	1.0964023	0.9063944	0.5227398	0.6644706	1.1694005	1.0958971	0.7120534	1.1825169	0.8650015	1.4675399	1.3731819	1.1623657	1.3047380	0.8227156	1.2318030	0.7647670	1.1830307	2.0741489
3-methyl-2-oxobutyrate	2.0108609	1.0336494	1.2806213	0.9369397	1.0870915	0.6508788	1.2999717	1.1308204	0.7219834	1.1295438	0.9564215	0.9440439	1.5724923	1.1475879	0.7915663	0.8793807	1.2514332	1.1042502	0.7249861	0.6540120	0.9498792	1.2373261	0.8560997	1.2601818	2.1667370	1.2358433	0.8726997	1.3109633	0.9890953	1.1575847	1.8682727	1.9868767	0.9556536	0.7452027	2.2406678	2.1278091	1.2556116	1.2433821	0.8630960	1.2283565	1.1173290	1.3900246	1.0501849	1.6037556
3-methyl-4-hydroxyphenylglycine	0.97183333	0.46044003	1.20835500	0.70631118	4.23537448	0.49770161	0.49996932	0.23354466	0.06457832	0.56156776	0.81667295	0.24456736	1.00042929	0.41946890	0.14470868	0.58155819	0.30650633	0.40230478	0.63597400	0.66057227	0.30152762	0.32023217	1.12982700	0.61506042	0.74123097	0.87216265	1.93388598	1.49481712	1.52317299	0.52940574	0.87026968	7.18470222	0.31295805	1.11362091	0.56303014	0.34587377	0.87046910	1.12671536	0.95475382	0.59080062	1.03793258	0.79177120	0.90582726	0.71563738
3-phosphoglycerate	0.9053689	0.4651856	0.3552815	0.4569311	0.7524836	0.3769303	0.8641082	1.1859133	0.8935578	1.2454580	1.6410724	1.1541740	0.7563115	0.7549938	0.1533894	1.0844581	0.6489025	0.5888093	1.6507926	1.6642003	0.5531190	0.4274295	0.9233033	0.6425456	0.8053511	0.8652459	2.3357076	1.5481601	0.8349019	1.5583062	0.4643811	0.2352484	0.4910632	1.1161579	1.0106647	1.1093387	1.7592816	2.7253339	2.0170912	0.3031187	1.8549926	2.1217138	1.5923568	0.5642586
4-hydroxyphenylacetate	0.58251021	0.14761674	0.59723778	0.49861037	1.38352080	0.18562235	0.03787699	0.15927739	0.07626523	0.12561987	0.11029258	1.55728980	0.33997574	0.07725031	0.08228221	1.02224523	0.31061925	0.13588632	0.25369319	0.37955553	0.36373783	0.67846563	0.29196808	0.37470103	1.01395752	0.86918151	0.21625673	0.29486813	0.21639042	0.21148768	6.34479984	7.78997293	0.89451899	0.71853216	0.58228851	0.50242685	0.44045518	0.55998675	0.56580451	1.30857091	1.92110971	0.92768775	1.20648377	0.65476616
5-hydroxyindoleacetic acid	1.1283302	1.4268348	0.2682229	2.0831996	3.5627419	0.7267059	0.7696193	0.9521267	1.0462852	0.4269410	0.8593963	1.3065266	0.6833040	1.4801578	0.1860895	1.0146787	0.3125937	0.3067452	0.7842188	1.1141885	0.5095784	0.3373887	0.5189161	0.8579105	0.5577223	0.8926834	0.8491115	0.6378293	0.6371094	0.5114908	0.6373258	0.3215211	0.8766907	0.4594014	0.4403022	0.5875163	0.9836869	0.5512047	0.8481285	0.5382035	0.8882282	0.7311829	0.8570429	0.3990951
Acetoacetic-acid	1.0264466	1.2260943	0.5585107	0.2822926	1.1777683	1.3850265	0.6080154	0.5989163	0.7000860	0.7550494	0.2424342	0.3638364	0.1406520	0.9122814	0.8552678	0.7386425	0.1989760	0.8280672	0.4522128	0.8112602	0.4708598	1.4464854	1.7045475	1.2197898	0.8046486	1.3477702	0.6975741	1.4614702	0.9766101	0.9290669	0.7490744	2.2334890	1.6008881	0.9486151	0.8702600	0.1897760	0.8105601	0.8701205	1.5349898	1.0880654	0.4299756	0.5379336	0.3769606	0.5839059
Acetyl-coA	0.6712142	0.7391400	0.5444090	0.4254851	1.7874793	0.7130765	1.4662359	0.1805622	1.1315600	0.6773210	1.7967001	1.1460157	2.1128880	1.3601064	0.2724878	1.2151586	0.4938352	0.8955380	2.1092992	1.5036127	0.4718861	0.5499746	1.0812561	0.2738986	0.9585327	0.2726803	0.5991100	1.0505245	1.7664979	0.4059544	0.3514844	1.7578145	0.3607497	0.6398653	1.0274423	0.9657655	0.8232041	1.0551053	0.5483020	0.6304698	0.9674848	1.1098040	1.0510040	0.5232834
ADP	1.2772170	1.0243169	0.6903967	0.5777649	1.6616222	0.8725313	1.1990242	0.7991665	1.1172208	1.8141955	0.8028351	1.8919947	1.8336570	1.4276202	0.2810689	1.6714603	0.7267228	0.6960209	1.9945480	1.4738589	0.2181262	0.5735504	0.8174765	1.2365037	1.0381337	1.2455118	1.9566883	1.1268760	1.8367483	0.7114857	0.9657022	0.2754795	0.4546017	1.0415289	0.6331342	2.3781295	1.2768309	1.3579602	1.2602320	0.5791164	2.0477193	0.9929774	1.5756191	0.6104331
Argininosuccinate	0.7821254	1.1527747	1.1204662	1.1677710	1.3609117	1.2693176	0.9208531	1.0827391	0.8770538	1.0454292	1.0901291	0.9382531	1.2303540	0.9189969	1.0408723	0.9250089	0.8467980	1.0438957	0.9878967	0.9728039	0.6885419	1.5262038	0.9356972	0.9191525	1.1919405	0.8375770	1.0654243	1.0939346	0.7223970	0.7771599	0.9469302	1.3028179	1.2666847	1.2976494	0.8635012	0.7778327	0.8433553	0.7690976	0.8652481	1.3375459	1.0645354	0.6593315	0.7050798	0.9659095
ATP	0.5531879	0.8591603	0.8271094	1.3748805	1.3194151	0.6410125	0.5622425	0.2973985	3.9826762	1.1460682	2.1972541	3.1052518	3.2818426	1.4886745	0.1798311	1.5814469	0.3727931	0.3116855	1.2487922	1.7286431	0.1361393	0.3808349	0.5859623	0.9593807	0.6565183	1.2798687	1.2212378	0.8538009	0.9852506	1.0990865	0.3141834	0.1122194	0.6176962	1.3514441	0.7475164	0.9820199	1.7524889	1.1450261	1.0444953	0.2193273	3.4159366	1.2826992	1.7462847	0.7795275
Biotin	0.36651373	0.31863576	0.57855060	0.24605088	0.86351614	1.58866177	0.20862136	0.33110080	0.08984520	0.84430284	0.17016206	0.20581882	0.07445811	0.90480720	0.35438397	1.59491750	0.22264176	0.23769838	0.66107249	1.71275854	0.98332269	1.77577538	1.19990253	2.12599576	1.55873282	2.69457136	1.23733481	1.38288375	1.64947903	0.89708446	1.29016832	0.95444961	1.72816334	1.45263896	0.93559406	0.16816696	1.23612458	1.08980139	1.74255472	0.87262808	0.94101464	0.73531239	0.76984270	1.01787934
cAMP	0.4457100	0.5068673	0.5334435	0.7471848	0.9214356	1.0010534	0.4028008	0.7124634	1.8406011	0.8040941	1.0456712	0.5797141	0.3967682	0.5594776	0.4523823	1.4722933	1.0348986	0.5817354	1.3202054	1.7002389	0.6320720	0.9723522	1.0296083	1.0196854	1.2976151	1.3124182	1.2050628	1.3722845	0.6928749	0.4981767	1.0799207	1.3602735	0.7848457	1.1029395	0.5166303	0.6584128	0.8867157	1.1568729	1.0680255	0.8261068	1.0292498	1.1782149	0.7773026	0.5914966
Cholesterol-sulfate	0.7274191	0.5962546	0.5387677	1.6919972	0.8735030	0.6723666	1.3336804	0.9541175	0.5660742	0.5122448	1.3119097	0.8948422	1.2499301	0.5337355	0.8153004	0.8774517	0.5456577	0.6899077	1.5887690	1.9794074	0.4376635	1.6658691	0.9340777	0.3598500	0.5914701	0.8842104	0.8358780	1.3384422	1.3975832	0.5539324	0.5381277	0.1632695	0.2608561	1.0627253	0.4536522	0.8271557	0.8911991	0.9108600	0.6396189	0.6300744	0.5318996	0.6374835	1.1598559	0.9201346
Citraconic-acid	0.8212544	0.6332078	0.7972823	0.7042013	2.2899294	1.1653884	0.9984987	0.9734439	1.1259328	0.5722010	1.4821542	0.4971026	0.7192652	1.3701617	0.5136920	0.9745802	0.4761390	0.5916743	1.2538348	2.0334478	0.4540686	0.5125022	0.6705703	1.3634004	0.9443540	1.3808425	0.6643786	0.5767189	0.7282885	1.2783559	0.5571806	0.8421219	0.5388260	0.8055646	0.6106088	0.7872764	0.9693931	1.6118418	1.1658691	0.5629943	0.7230626	0.7588422	1.7466930	0.4175723
Deoxycholic-Acid	0.5567483	1.1529461	0.5326273	0.6088159	0.6860179	1.0043398	1.0174598	0.2623884	1.4880752	0.5868090	1.2736104	2.2424713	2.4685844	0.6095603	0.1598009	1.3329136	1.0101717	1.0775322	1.8636105	1.6832366	1.4402042	0.3736166	0.7569887	0.3064387	0.5771253	0.4631108	1.4081654	1.2775249	1.3729894	1.1160350	0.3285370	0.2777065	0.4849406	0.8760153	1.3772191	1.5903399	0.8801467	1.3511764	0.9859718	0.4552581	1.3542330	1.4045964	1.0654977	0.8477784
Deoxyribose-5-phosphate	0.6813466	0.9186092	0.7940073	0.7644439	1.0564049	0.6934969	1.1290403	0.8760462	1.0766489	0.9024365	1.3354662	1.1548657	0.7838644	1.1452346	0.6997145	1.2165053	0.9059011	1.0172258	1.2435338	1.2938319	1.0838914	1.8723712	1.4146493	1.6130025	0.9535247	1.2059343	1.2981876	1.1718288	0.8253530	1.4510660	0.8430106	1.1849500	1.3495730	1.1540527	0.9731336	0.9303679	1.0719057	2.0313196	1.1793224	0.8127179	1.1680322	1.2713782	1.2726518	0.8643339
D-erythrose-4-phosphate	1.3305715	3.1420555	2.6248456	1.4370765	2.8761241	3.3113129	2.2898700	0.1113966	0.9033090	1.5547784	0.8526705	1.2462877	0.6347677	0.8367555	0.8555002	1.7616150	0.4996383	0.5599941	0.7000462	4.5736186	0.1874936	0.7613032	0.5158350	0.5019035	1.0012198	0.2714878	1.2423201	0.8123847	0.6968893	0.3650170	1.3646969	0.6749217	1.4144079	0.9694272	0.4119578	0.9535147	0.2796550	0.7613057	0.5808157	1.3342486	0.3444842	0.3441593	0.4737309	0.4971297
Fructose-1-6-bisphosphate	0.8958699	0.9358212	0.5192617	0.9682999	2.3865504	0.4494126	2.0392122	0.3063243	1.7656670	2.6930778	1.7099973	9.7979003	1.2648588	1.0408916	0.3143364	2.2691300	0.6029680	0.5089325	3.2402210	2.2105923	0.2691142	0.3599881	0.7366074	0.8273609	0.5658578	0.6188576	1.7343126	1.3830401	2.4470457	1.2532635	0.5763614	0.3079991	1.2410611	2.9431216	1.0096800	5.3780823	1.9862817	1.8347010	1.6060892	0.4035319	2.4927448	1.5001866	1.1397718	1.0556344
Fructose-6-phosphate	2.3549405	2.1733520	2.4653515	0.5736445	1.7952217	2.7179804	1.9098725	0.2885639	1.1370234	1.8692073	0.9857939	0.8457368	0.3467351	2.0260132	0.4038080	1.2211153	0.2042690	0.8714574	0.5327660	0.9127958	0.1599008	0.4514044	0.7363293	0.5686981	1.0950342	0.5518577	1.1631322	0.9216370	0.4043309	0.2305927	0.7234617	0.9444929	0.5433026	1.3016676	0.3287629	0.5652807	0.3222288	0.7836266	0.4151643	0.9436123	0.2529934	0.3328313	0.3071648	0.2462994
Glyceraldehyde-3-phosphate	1.0531809	0.5889596	0.7270987	0.5355946	0.8974758	1.0105268	1.4658694	1.4240299	0.7325072	1.8254033	1.8706417	0.9538244	0.4183812	0.8700116	0.4528390	0.9488431	0.4497183	0.7022538	1.7538896	1.6278023	0.3448693	0.9973963	0.9349379	0.6410229	1.3780122	0.7501345	1.7151028	1.1429077	0.6252166	0.7801423	1.0866308	1.3110445	1.1636636	0.9736038	2.2473481	0.7764369	0.8394356	1.8996862	0.7473150	1.2763185	0.6425941	0.6181147	1.0869485	0.4750344
Guanidoacetate	0.6947903	0.9448570	0.7188372	0.5333110	0.8050917	1.3684523	0.8009659	0.8918027	0.4098793	0.7393026	0.5120786	1.2752636	0.3306568	0.5655851	0.6774772	0.6173380	1.5881995	2.0904516	1.3177308	0.7127761	1.0160944	1.2069076	1.7679605	1.0955229	1.5740466	0.7478822	1.3061433	0.8453017	0.7930579	0.8322955	1.4079129	0.8828369	1.0807567	1.0055381	1.1521591	1.2032832	1.1705543	1.4532841	1.7403309	1.1962773	1.2738714	1.0670803	0.5974766	2.0203332
Glucose	1.0148905	1.5236789	1.4842431	1.3699315	1.6159416	1.5020382	0.6998193	0.7373570	0.7817629	1.2955438	0.8815645	0.7640580	1.2624650	1.0990513	1.2427781	0.8591425	0.4712465	1.2884251	0.5904256	1.0032061	0.8110885	0.9777085	0.7843932	0.6919288	1.1742675	1.0405201	1.1333064	0.9602299	0.8394093	0.5586598	0.9110310	2.2363654	0.8285206	1.1335773	0.9040060	0.5774561	0.7488692	0.5991116	0.9717144	1.9280791	0.9350429	0.6484786	0.5415245	1.0683121
Glucose-6-phosphate	1.2858684	2.9315926	2.9849856	0.7045205	2.6109397	4.6602692	2.1741065	0.1688440	0.9678326	2.4971674	0.5899018	1.1208278	0.5857188	1.1639271	0.6051115	1.1449453	0.2382809	0.4555078	1.3729860	1.0591018	0.1296130	0.4611084	0.5316279	0.6855669	1.1164161	0.5102786	0.8297046	0.9453035	0.5092780	0.4004967	1.0050970	0.8270832	0.8975504	1.2172549	0.3967516	0.6788856	0.3088991	1.0348301	0.5293550	1.4109519	0.2776025	0.2852935	0.4989673	0.2382234
Glyceraldehyde	1.6760124	1.1438065	1.1471019	0.7386717	2.0412292	0.5261756	0.6971375	0.3624116	2.3046457	0.7736183	0.7763249	1.0842691	0.7927149	0.7418412	0.6213287	0.5832102	0.7133324	1.2714801	0.7526978	0.9080260	0.5229684	1.1132188	0.8191936	1.0457228	1.0395451	1.4128373	1.1605175	0.9443966	0.8615859	1.4521700	1.1957281	0.9859861	1.0796970	0.9219657	0.9512574	1.7252728	1.4789305	1.3781283	1.3915221	1.2699979	1.4003342	0.5521526	1.2926043	1.0672779
Glutathione-oxidized-GSSG-	1.2388538	0.9299534	0.7171363	0.7307196	0.7473780	0.6245044	0.6086429	0.6801115	1.6521083	0.7538261	1.1093006	0.8595287	0.5466727	0.3691568	0.1944175	0.8665089	0.7328528	1.8522889	0.7530248	1.1552435	0.7971691	0.6286880	1.1727330	0.7579016	1.0087449	0.9006665	1.9717982	0.9530334	0.6697197	0.9063160	0.4503144	0.6098832	0.4668582	1.0655543	0.2666532	0.5107448	1.3366259	1.2948316	0.8090480	0.3147850	0.9939960	1.7631168	0.8392552	0.9427842
Homocysteate	1.0399770	1.0383507	0.6802244	2.7079400	0.5571320	0.4739916	0.3394583	0.7994950	0.4374701	0.8626384	0.1711536	0.8082893	0.5970053	0.4171795	1.0159437	0.4822362	1.9307075	2.0361115	0.7493204	0.6442220	0.9289992	1.9476081	0.6330940	0.7118077	2.9361582	1.2476517	0.2504913	1.0649586	1.6250614	2.8652885	0.6834726	0.7461808	0.8461380	0.8938062	0.5237846	0.5950327	1.7582880	0.6296725	0.9263741	0.4049107	2.1199544	1.7336953	1.3784939	2.0579609
Hydroxyisocaproate	1.4075914	0.8925765	0.7594120	0.5755286	1.6458411	1.0315983	0.8228518	0.5685465	0.4345138	0.8970725	0.5196138	0.8549617	0.4787591	1.9439253	1.4111356	0.9885103	0.6474259	0.9675132	0.6913957	1.1276029	0.7916512	0.4965981	0.7082436	0.8676291	0.9395555	0.8898366	1.6094124	1.0629311	1.1421625	0.6941181	0.6770020	4.6435929	0.9142675	0.8654309	0.8470134	0.7325844	1.0370752	0.7069537	1.0205844	1.2072179	0.9867190	0.8664400	0.9871951	1.8266641
Hypoxanthine	1.0168422	1.0108086	0.5036222	0.2806777	1.2562653	1.3943346	0.5663779	0.6093543	0.7632350	0.7152779	0.1961304	0.3536039	0.1701531	0.9303111	0.9405653	0.7206155	0.1925326	0.7269767	0.3967946	0.8694296	0.4859774	1.5353580	1.7498377	1.1867119	0.6865907	1.5113148	0.6777089	1.3682804	1.1475688	0.8753328	0.7705923	2.3862772	1.9139802	0.8666366	0.9975833	0.1586900	0.7804581	0.8870533	1.3660746	1.1295979	0.4654375	0.4738894	0.3105361	0.5617750
Inosine	1.2376153	0.6428413	0.3556915	0.3272012	0.9429370	1.4371789	0.2826747	0.3013708	1.9588321	0.8761162	0.2325259	0.2546285	0.1814898	1.1337991	0.9523094	1.1367448	0.2212529	0.2886136	0.6534041	1.3359721	0.4116058	1.0118500	1.7384223	1.1549895	0.9266564	1.5948743	0.9361591	1.7946042	1.1325266	0.4916710	0.9794713	2.3844780	1.5514867	1.2847020	0.7656048	0.1591426	0.6043856	0.7159170	1.2133942	1.2450375	0.4399317	0.4521662	0.2317928	0.5236734
Isocitrate	0.9464676	0.9553323	0.2771549	1.4551323	2.3913933	0.6955841	0.5865291	1.1375851	2.4240109	0.3398403	1.3912794	0.4499594	0.9375475	1.2024318	0.3122065	1.4270806	0.2450760	0.7830287	1.2003515	2.4148436	1.3018467	0.3330878	0.9931275	1.0262009	0.6830342	0.9689347	0.8799837	0.7874111	0.6575251	0.9131498	0.3773701	0.5121914	0.3121342	0.4142356	0.6257750	0.3981833	0.3819704	1.0063270	0.6000200	0.6004929	1.2939418	1.1047435	1.7939388	0.1422872
Kynurenic-acid	0.7563597	0.3632000	0.2909771	0.3385435	1.2394737	0.5706741	0.3102032	0.3517971	0.3111201	0.5262060	0.2845420	0.4114906	0.6083954	0.8999042	0.3842223	0.5171476	0.3041712	0.7933076	0.4665863	0.6663905	0.5853025	0.6988564	0.5904165	0.9156458	0.7529964	0.5611458	0.6051925	0.6440499	0.7150460	0.7120656	0.9982552	11.7664824	0.6652639	0.8513476	0.5365163	0.7016938	0.5648143	0.6006700	0.8370960	0.7660504	0.6854808	0.3595788	0.4766666	1.9659000
Kynurenine	0.6681754	0.3011344	0.3410640	0.6968601	1.3753992	0.4361753	0.6774698	0.8851125	0.3109137	0.8215415	0.5115587	0.9944774	0.7826088	0.3361149	0.7024504	0.2788846	0.4841222	0.8722196	0.8853744	1.1197105	0.5648538	1.2132041	1.2684635	0.9879996	1.6695492	0.9032879	1.1436973	0.8009684	1.3817351	0.9848251	1.2563638	2.4355376	0.8993626	1.1462767	1.0269102	1.3786972	1.1931132	0.8821080	1.6026613	0.9825376	1.3863788	1.0569677	1.5853852	0.8967321
Lactate	0.8956734	0.9050017	1.3685452	0.8851977	1.2771136	1.4233041	0.8706961	0.7678080	0.7526549	1.3992701	1.2167402	0.8356805	1.2101045	1.3064396	0.9722590	0.7678345	0.6623758	1.1354017	0.7303416	0.8287028	0.6010157	0.8615710	0.7686873	0.7746213	1.0681260	0.8540192	1.0865536	1.1663355	0.7934556	0.6369356	0.9820421	1.5420053	1.2542309	1.1872169	1.0081326	0.7957261	0.7971084	0.7432103	0.8704982	1.3845966	0.8931848	0.6013669	0.6016270	0.7715353
Malonate	0.9579411	0.8359055	0.4543845	0.5688141	1.1305591	1.0059968	0.2060420	0.2155989	0.6093825	0.4014529	0.2032542	0.3427962	0.7623073	1.4023302	2.2509630	1.0101428	2.2374163	0.9890060	0.5578155	2.0947470	0.3540007	0.9339146	4.3348376	1.1189755	0.5920182	0.5965271	0.3115862	2.1847128	1.4646227	0.2466632	1.0583176	1.3605280	1.8204210	1.0180203	1.1278975	0.3607617	0.9600212	0.9477305	1.6670473	1.0700557	0.6336830	0.3250036	0.2445792	0.5285794
Malonyl-coA	0.4987783	1.1265356	1.0585619	1.4266921	0.8714261	1.3737059	1.5398401	0.3058136	1.1521253	0.6970775	1.6489333	1.1479662	1.0658967	0.4131060	0.3322278	1.2201282	0.6041585	2.0403111	1.0528357	1.4746042	0.8829803	0.8670296	0.6733838	0.1072224	0.3738092	0.3149018	0.9900203	1.9827932	1.7677318	0.3873949	0.5665900	0.3441977	0.5624494	0.7973214	0.8707153	0.5510720	1.2070874	1.7616030	0.9869413	1.2504958	0.8589127	0.7226673	1.5112339	1.6663832
Mevalonate	1.06913783	1.13969971	3.57217711	0.39951819	0.93899490	1.83292800	1.12662679	0.34730376	0.31845712	2.49426508	0.35602535	1.01228806	0.30128162	5.90976151	0.20163958	0.97342929	0.06505751	0.64950589	0.09843580	0.27143641	0.04284723	0.51496547	0.30893716	0.62118335	0.56943409	0.75024962	0.76736923	0.35319638	0.18730832	0.16044664	0.47164986	3.92071067	1.30083688	1.45827926	0.30536893	0.43667619	0.39058130	0.23108748	0.58628519	1.77120036	0.23662510	0.11231863	0.11110722	0.23806721
N-Acetyl-L-Alanine	1.1885397	1.3841977	1.2332977	1.1568411	1.2441601	1.3652035	0.8607497	1.2112907	1.1553937	0.9417759	0.9730423	1.4404849	1.4021118	0.6418828	1.0255828	1.1004187	0.7546102	0.7617597	1.1653856	1.0524898	0.3961211	0.8174073	0.6316704	1.3797507	0.4970419	1.0110672	0.8241263	0.7502448	0.7804470	0.5277600	1.0744589	0.6171778	1.1651105	0.6751760	0.4831250	1.2291513	0.6485133	0.7525201	0.7171512	0.7090723	0.8180068	0.5542307	0.7854909	0.8371293
N-carbomyl-aspartate	0.3764071	0.2332374	0.3923531	0.6109901	0.3825677	0.2282272	0.4677049	2.2583687	0.3396066	0.6457322	0.6932177	0.4476079	0.3131901	0.2096804	0.2397730	0.7659479	0.9307139	0.7626320	2.1749779	0.8387273	0.7960056	2.0379801	0.5645000	7.2696240	1.7712347	1.6143093	1.1075017	0.9873208	0.7695035	1.1243977	0.3367098	0.7540776	1.3770450	1.5427543	1.6343413	1.0395374	0.8971969	1.6775133	0.6337576	0.7500663	0.7602609	0.5731908	3.4148061	0.6722947
Niacinamide	1.0162614	1.1027896	0.5224683	1.6333372	1.8947612	1.1831559	0.8682139	2.3609028	1.3143522	1.4979010	1.1636773	0.8696356	0.8221954	0.8468832	1.9885853	0.6597480	0.3840590	0.5273182	1.8728184	0.9684405	0.7714040	0.8893416	0.8711432	0.6213225	0.4069538	0.7155675	1.1916577	1.2158599	1.3161417	0.6067055	0.7571013	2.0528379	1.0537984	0.9051399	0.4900350	0.9658280	0.7394458	1.0344303	0.5835865	0.7927033	0.9993373	0.7304299	0.5541210	0.5251454
Oxaloacetate	1.1531862	0.7304927	1.0543724	0.8317844	1.1870494	0.9047868	0.6200640	0.9196466	1.3436946	1.0490242	0.7932241	0.6453689	0.9939851	1.0972833	0.7502602	1.1318987	0.5107687	1.0701889	0.5770852	0.8810105	0.7351627	0.8958313	1.2343034	0.8711231	0.9299599	0.8350835	0.8333911	0.8559600	0.7726785	0.5704272	0.9724683	1.7755877	1.0930661	1.1712676	0.8132439	0.4411422	1.1312660	0.7843905	0.6206471	0.6310179	1.0299482	0.8274931	0.5276293	0.7342505
p-aminobenzoate-p-AB	0.7919683	1.2660539	0.5918681	0.2786984	1.0904047	1.2837385	0.6672323	0.7728407	0.7627429	0.8196779	0.5588482	0.3548360	0.2733646	0.7963237	0.8840704	0.7749372	0.1781463	0.8250183	0.4204507	0.7686440	0.4858558	1.2961558	1.8473309	1.2343174	0.7785477	1.9116133	0.7930103	1.6389255	1.1401572	0.9818702	0.8174360	1.6170800	1.9745891	0.9330145	1.0612516	0.2405831	1.0682312	1.0557864	1.5411270	1.1535168	0.3614215	0.5733709	0.3864786	0.4870734
Phenyllactic	0.6160725	0.4152484	1.2926560	0.6445604	1.5512682	0.8925416	0.5621758	0.4840371	0.5886249	1.1859508	0.6250484	0.9543975	1.1251043	1.4350874	1.3452687	0.6746948	0.3101886	0.6435287	0.4035912	0.6246720	0.6314831	0.8721271	0.5715340	0.5150439	0.7349778	0.6375587	0.9557193	0.8756831	0.8287796	0.7119305	0.8203444	6.9680021	0.7465760	0.6894002	0.9756446	0.4252378	0.8542049	0.5322472	0.4512353	1.0668087	0.8774188	0.6390530	0.8247913	1.2861951
Phenylpyruvate	0.8435736	1.0269871	0.5707950	0.9960724	0.8686482	0.4569583	1.3657950	0.4983430	1.4250493	1.0735094	1.0891868	1.1341074	1.5095706	1.0659442	0.5825029	0.8413358	2.9228403	1.6117314	1.1084839	1.1649626	0.6440703	0.7418281	1.8373376	0.5685232	0.6470687	0.5027085	1.5576182	0.9997700	1.0792108	5.5334847	0.7429127	0.8366326	0.4405518	0.4528271	0.9128268	0.9523515	1.3029009	1.0391587	1.5986985	0.8031761	0.9753051	1.0288915	1.4884504	1.1484015
Pyroglutamic-acid	0.8149007	0.8684065	1.1181819	0.9757566	0.7759828	0.6808041	0.3172840	1.6889864	1.2638919	0.6569715	1.0672702	0.6921797	0.4455762	0.5669830	1.5158293	1.3297043	0.5938946	0.8575199	0.9035283	1.6518439	1.2841847	0.7720956	1.4388538	1.3999073	0.9488128	1.1991981	0.8385164	0.7794924	0.9095520	1.1711816	0.7473852	0.4210170	0.7082519	1.9025829	0.6151797	0.6381954	1.2963282	1.7162279	0.7711864	0.5071896	0.8756029	1.8060517	0.6900800	1.3206110
Pyruvate	0.8334396	0.5654169	0.5444562	1.0944552	0.9437208	0.7224468	0.5684826	3.2114420	0.7304527	0.7586404	1.6164446	0.7705167	1.0383480	2.7115216	0.5455874	0.9404556	1.2155474	0.7484694	1.4561319	0.8200931	1.1102466	0.6792648	1.5791745	0.5691724	0.7280728	0.8249305	0.7620158	1.5170095	0.6510026	2.7690737	0.4483963	0.6758046	0.6269661	0.9731368	1.1667518	0.8057858	1.0188009	1.7858835	2.0046427	0.6121744	1.2146155	1.1554995	0.9680580	0.7141289
Quercetin	0.7498364	0.5088925	0.8890470	3.0998099	1.0932390	1.9438763	2.0123615	1.4533258	0.8700806	1.1168183	1.7139914	1.1491941	1.1622803	1.2513079	0.6348888	2.1616301	1.8481631	2.5243336	1.1298081	1.0235825	0.7429842	0.6730951	1.1623630	1.0247417	1.3190836	0.9951206	2.2498259	1.0354497	1.2110516	1.7930461	0.5528939	1.0815152	1.1570567	0.8933534	0.9901066	1.3971093	1.5175846	2.4311218	1.7514481	2.9904536	1.0453513	0.7162074	1.2876696	1.8656102
Riboflavin-5-MonoPhosphate	2.63234448	2.20722596	2.18136000	1.45636845	1.88151748	1.64931583	1.13866426	1.68891846	3.49276258	2.06752672	0.79640408	0.52421754	0.36830761	1.79002395	0.82331425	0.65398629	0.34525678	0.26892504	0.47239087	0.91996776	0.05926076	0.21167365	0.28341682	0.34669371	0.47613840	1.08240156	0.92421756	0.88979952	0.16811656	0.18319831	0.40437115	0.27622223	0.24809677	0.58887690	0.08140317	0.45287339	0.12891176	0.78754922	0.38987030	0.44066415	0.30665512	0.23507049	0.24811088	0.09986718
S-adenosyl-L-homocysteine	1.0776084	1.1924796	0.6761976	0.8767359	1.3664889	1.4030258	0.8536409	0.8170053	0.8291808	0.5985813	0.4878332	0.4546346	0.4356839	0.7586354	1.2030225	0.7645674	0.7456325	0.7373465	0.8217159	0.6596869	0.5864920	0.7139188	1.1707193	1.1536558	0.5710479	1.0075998	0.4535233	1.1733673	0.8962977	0.7067045	0.8737105	2.8174103	1.5272603	0.9433579	1.0928705	0.9311977	0.6061686	0.8658796	1.2510540	0.6290823	0.6835836	0.9031265	0.3427507	0.9215251
Succinate	0.9597138	0.5597447	1.1213219	0.7318965	1.2582934	1.0560858	0.7738871	0.8389987	1.1043400	0.7521578	0.7460833	0.8308814	0.6163284	1.4056995	0.7840343	1.1311135	0.1855065	0.6731354	0.6674963	1.2279629	1.0445399	1.3014088	1.1772692	1.3000728	1.6532994	2.8790747	0.9068766	1.1612491	1.1191884	1.0908513	1.0070162	0.7302105	0.9644647	0.7364322	0.7807701	0.3599760	1.4196925	1.8399979	0.8006086	0.5711031	0.7780643	1.1173535	0.9765395	0.2830152
Taurine	0.3920422	0.4313351	0.7955428	1.2502205	0.6907666	1.3647420	0.4630825	0.8979114	0.4699098	1.5498508	0.4932318	1.2992641	0.7134511	0.7336327	0.6711133	0.7256007	0.5101262	0.8365793	1.2054157	1.5714603	0.7753762	1.3006041	0.7489606	1.1316099	2.0535026	2.7393699	0.7505723	0.9982434	1.0917767	1.9587872	0.8531836	0.8474220	1.2677691	1.1076438	1.3808261	0.7824234	2.4037683	1.7445244	1.6136523	0.5876027	0.9344689	1.0811274	2.7683256	0.6669668
Taurodeoxycholate	0.24521919	0.28476185	0.20877247	9.40544636	0.57792431	0.02577753	0.13736218	0.34319322	0.17797705	0.08784027	0.03997461	1.29709022	1.40199214	0.06605986	0.38571280	0.42067734	0.97126457	0.46122434	0.20729527	1.05707522	3.26551513	0.37205987	0.17362533	0.09331286	3.19809434	0.75708318	2.13709598	7.49659740	0.31713684	0.62217245	0.35491490	1.39939426	0.10088169	0.12415998	1.02756042	0.09423595	0.10536126	0.21307130	0.32372398	0.66575368	0.59324938	1.13332459	1.37179957	11.84787046
Thymidine	0.9747345	0.3730872	0.5665258	0.5914134	0.4995746	1.3459634	0.6187493	0.6571678	0.4861816	0.5695384	0.6303481	0.6474250	0.3883561	0.8987003	0.8442701	0.5874470	0.7196159	0.6993243	1.5414697	0.9396989	0.5945916	2.1699616	2.3082584	0.9519314	0.8408124	1.6322992	1.0230520	3.4577767	1.2735366	0.5292344	1.1197885	4.8168711	0.7079277	0.9966102	1.5403564	0.9371914	1.0803335	0.9217679	1.1504836	0.6407462	0.8363192	0.9949790	0.8292230	0.7428178
Thiamine-Pyrophosphate	0.9065152	1.0390508	0.9370919	0.7189083	1.2618049	1.3504629	1.0027664	0.4332676	1.0685311	1.0862690	0.7402265	1.4303082	1.3317791	0.8526996	0.8900551	1.0579387	0.6499594	1.2178526	1.7894203	2.1651751	0.4400453	1.8618873	0.6384993	1.4071364	0.7876367	0.5822400	0.7117277	0.9042940	0.8459683	0.5325828	1.4262394	0.7419052	0.6823583	0.8469902	0.6479394	0.9649772	0.7278839	0.9443591	0.5127864	0.7166803	0.6956091	0.5291546	0.9517913	0.6108550
Tropisetron	0.8890933	0.7163300	0.7242439	0.4399680	0.7218729	0.7984634	0.8859814	0.7672617	0.5700631	0.6496484	0.8512758	0.7068938	0.6029268	0.9120338	0.3262582	0.4022499	0.6420636	0.5214487	0.4084062	0.3203866	0.8343103	0.4855772	0.9152237	0.4688939	0.4620361	1.0061022	0.8072043	0.3513633	0.3684017	0.4976524	0.6006393	0.4729166	0.3999202	0.7377020	0.6833958	0.4477036	0.7988381	0.5209272	0.5009828	0.7467531	0.2050364	0.7352830	0.7636680	0.6819502
Uridine-5-diphosphate	1.2024073	1.1532646	1.4776525	1.7170634	3.5332119	0.5134066	1.6483093	1.0062040	1.2596690	2.3775565	1.1382197	1.5917516	1.3639924	1.7858231	0.4425921	1.1835756	1.0355294	0.7475487	1.0887948	0.9466108	0.6898951	0.3087078	0.7230681	0.8668268	0.4499378	1.1643896	1.1920197	1.0079149	0.7385054	0.2856249	0.4203301	0.5558450	0.5483948	1.3233221	0.6280199	3.1431009	1.1205670	0.8062200	0.8337232	0.4474585	2.3942424	1.1958420	1.1337121	1.0258387
Uracil	3.68942486	0.97083084	0.30644035	0.18838828	2.28141979	1.51028230	0.47496110	0.45754287	0.12943023	0.60906686	0.11943009	0.12443484	0.06382871	1.30274664	1.36744959	0.27273926	0.11630337	0.29852913	0.21789004	0.94360219	0.37344309	1.75194730	1.79069351	0.95340725	0.70572092	3.71982790	0.66972905	1.94598553	0.65321677	0.59849501	0.50054345	3.50732864	2.38898713	0.85769877	0.70409741	0.11741613	0.54690018	0.64106230	1.32527802	0.65453274	0.35925898	0.38321266	0.22606921	0.47245259
Ureidopropionic-acid	1.6883970	1.1914689	1.2545934	1.1808821	1.2641736	1.4419327	0.9170137	1.5966740	1.1499531	0.9777731	0.9567806	1.3927533	1.2350972	0.5920365	0.9995949	1.1306728	0.6459593	0.6510452	1.3680270	1.1594976	0.3651090	0.9095017	0.5705897	1.3448835	0.5523833	1.1276930	0.8111144	0.6371315	0.8867384	0.5351527	1.0185848	0.6799869	1.2337652	0.6854375	0.5240547	1.0178307	0.6703956	0.9123435	0.7352935	0.7306422	0.6685440	0.6013121	0.9143067	0.6321481
Uridine	0.44135903	0.28333640	0.53391820	0.24704227	0.87410230	1.63253549	0.22468705	0.33058093	0.09388867	0.76063393	0.15572130	0.19627104	0.07174704	0.96206724	0.34281819	1.58153848	0.26289840	0.23216254	0.64967668	1.80970696	1.04193700	1.71725873	1.19467403	1.99979214	1.79469343	2.53053434	1.30468595	1.46068773	1.42832022	0.80523961	1.36863562	0.91665549	1.73386356	1.60605572	0.98603715	0.19771837	1.16655407	1.00750754	1.88463622	0.84695533	0.83182848	0.74322380	0.67324931	0.92854596
Xanthurenate	1.1499559	0.7909336	0.3201423	1.0603477	0.8352670	1.2079538	0.9162124	0.6074900	0.4837157	0.9423996	0.7596219	0.6978112	0.6503541	0.5196060	0.6120160	0.8458762	1.0739344	1.0427840	0.4763287	1.0992134	1.0492166	1.0590342	0.8993609	1.5049623	1.3617107	1.5698830	0.8251036	1.2741083	1.1245519	1.0970077	0.9951173	1.4571726	0.7099524	0.6461209	1.1650102	0.9157500	1.1444570	1.1791962	0.9864452	0.7277648	1.0989355	1.4664682	1.5285765	1.0218518
Xanthine	2.5906786	1.5469835	0.3228663	0.3260112	2.4315187	1.9474433	0.3935067	0.5255360	0.1251650	0.7158526	0.2755993	0.5370827	0.1012126	0.7020276	1.4516372	0.4612712	0.1511893	0.4783477	0.4150382	1.1275146	0.2682674	0.4709958	1.2907829	0.7065725	0.4504405	0.8096344	1.0988884	0.6051322	5.7199010	0.6620007	0.4993419	3.5173057	0.5004581	0.7061684	5.0967441	0.3001965	0.4853367	0.5195670	1.1020475	1.3990202	0.2312091	1.1852344	0.3764322	0.4191965
Xanthosine	0.9502709	0.6285012	0.3248412	0.6928203	0.4109066	1.4431477	0.3228868	0.1205351	0.2295805	0.5662076	0.1726814	0.2926670	0.1867893	0.9743649	1.0060672	1.2013171	0.5799954	0.4432967	0.6841836	1.0147145	0.5198420	0.8887402	2.4113118	1.0578270	1.5163097	1.8627778	0.9886604	2.2790277	2.1491563	0.8168303	1.2229646	2.4938376	2.2807357	2.9145373	1.2234835	0.2920670	0.8522620	1.2380926	2.3503327	2.4501758	0.4081861	0.7475027	0.2301556	0.7424564
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Ionization mode	Q1 Mass (Da)	Q3 Mass (Da)	DP (volts)	EP (volts)	CE (volts)	CXP (volts)
2-hydroxy-2-methylbutyrate	-	146.993	100.9	-55	-10	-20	-13
2-hydroxyglutarate	-	146.957	128.8	-55	-10	-18	-7
2-methylacetoacetate	-	99	71	-30	-10	-16	-19
3-methyl-2-oxobutyrate	-	114.985	70.9	-40	-10	-14	-9
3-methyl-4-hydroxyphenylglycine	-	182.983	149.9	-20	-10	-20	-25
3-phosphoglycerate	-	184.885	78.7	-125	-10	-56	-39
4-hydroxyphenylacetate	-	150.99	106.9	-20	-10	-14	-17
5-hydroxyindoleacetic acid	-	190.952	146.8	-35	-10	-18	-21
Acetoacetic-acid	-	135.913	91.8	-50	-10	-22	-27
Acetyl-coA	-	808.099	79.1	-135	-10	-130	-41
ADP	-	425.576	78.6	-105	-10	-102	-29
Argininosuccinate	-	289.046	271	-75	-10	-18	-19
ATP	-	505.894	78.9	-115	-10	-122	-9
Biotin	-	242.991	42.2	-50	-10	-56	-7
cAMP	-	327.982	134.2	-60	-10	-46	-13
Cholesterol-sulfate	-	465.163	96.7	-220	-10	-94	-31
Citraconic-acid	-	128.959	85	-5	-10	-16	-11
Deoxycholic-Acid	-	391.225	345.1	-150	-10	-48	-19
Deoxyribose-5-phosphate	-	212.933	79	-115	-10	-58	-9
D-erythrose-4-phosphate	-	198.852	97	-50	-10	-16	-3
Fructose-1-6-bisphosphate	-	338.925	78.8	-55	-10	-92	-9
Fructose-6-phosphate	-	259.089	78.7	-65	-10	-84	-11
Glyceraldehyde-3-phosphate	-	168.879	78.9	-5	-10	-40	-15
Guanidoacetate	-	116	74.3	-25	-10	-16	-11
Glucose	-	179.037	32	-45	-10	-26	-15
Glucose-6-phosphate	-	258.988	78.9	-75	-10	-80	-9
Glyceraldehyde	-	89	59	-25	-10	-10	-5
Glutathione-oxidized-GSSG-	-	611.072	306.1	-85	-10	-36	-17
Homocysteate	-	181.944	79.8	-70	-10	-38	-13
Hydroxyisocaproate	-	131.011	84.9	-65	-10	-22	-9
Hypoxanthine	-	134.971	91.8	-5	-10	-24	-11
Inosine	-	267.022	135.1	-40	-10	-36	-21
Isocitrate	-	190.913	72.9	-35	-10	-36	-35
Kynurenic-acid	-	187.975	144	-105	-10	-24	-15
Kynurenine	-	207.012	190	-50	-10	-12	-27
Lactate	-	88.83	42.94	-34	-10	-17	-11
Malonate	-	102.945	59	-15	-10	-14	-15
Malonyl-coA	-	852.062	78.9	-135	-10	-128	-9
Mevalonate	-	147.187	59.1	-40	-10	-20	-9
N-Acetyl-L-Alanine	-	130.005	88	-30	-10	-16	-15
N-carbomyl-aspartate	-	174.999	131.8	-45	-10	-18	-7
Niacinamide	-	120.712	42.2	-30	-10	-70	-9
Oxaloacetate	-	130.974	86.9	-40	-10	-16	-13
p-aminobenzoate-p-AB	-	135.974	92.2	-80	-10	-16	-11
Phenyllactic	-	165.129	147.1	-40	-10	-18	-11
Phenylpyruvate	-	163.123	91.1	-30	-10	-16	-1
Pyroglutamic-acid	-	127.947	82.2	-40	-10	-22	-11
Pyruvate	-	87	43	-25	-10	-16	-11
Quercetin	-	300.924	151	-80	-10	-34	-25
Riboflavin-5-MonoPhosphate	-	454.988	96.8	-90	-10	-46	-15
S-adenosyl-L-homocysteine	-	383.063	133.9	-40	-10	-40	-21
Succinate	-	116.72	72.98	-24	-10	-17	-10
Taurine	-	124	80	-50	-10	-22	-55
Taurodeoxycholate	-	497.727	79.8	-280	-10	-108	-25
Thymidine	-	241.037	42.1	-80	-10	-60	-11
Thiamine-Pyrophosphate	-	423.946	78.9	-50	-10	-80	-9
Tropisetron	-	283.094	182.9	-135	-10	-44	-29
Uridine-5-diphosphate	-	402.972	79	-100	-10	-30	-15
Uracil	-	111.05	42.1	-35	-10	-24	-11
Ureidopropionic-acid	-	130.996	87.9	-40	-10	-14	-11
Uridine	-	242.949	42.1	-75	-10	-44	-9
Xanthurenate	-	203.939	159.8	-50	-10	-22	-19
Xanthine	-	150.961	107.9	-20	-10	-24	-5
Xanthosine	-	282.932	150.9	-75	-10	-28	-15
METABOLITES_END
#END