#METABOLOMICS WORKBENCH jravilap_20171002_140622 DATATRACK_ID:1248 STUDY_ID:ST000879 ANALYSIS_ID:AN001430 PROJECT_ID:PR000610
VERSION             	1
CREATED_ON             	October 25, 2017, 9:35 am
#PROJECT
PR:PROJECT_TITLE                 	Diet, genetics and gut microbiome drive dynamic changes in plasma metabolites
PR:PROJECT_TITLE                 	[plasma]
PR:PROJECT_TYPE                  	Metabolite profiling of stool and cecal contents in mice of different genotypes,
PR:PROJECT_TYPE                  	vendors, diets, and antibiotic treatments.
PR:PROJECT_SUMMARY               	Diet, genetics and the gut microbiome are determinants of metabolic status, in
PR:PROJECT_SUMMARY               	part through production of metabolites by gut microbiota. To understand
PR:PROJECT_SUMMARY               	mechanisms linking these factors, we performed LC-MS-based metabolomic analysis
PR:PROJECT_SUMMARY               	of cecal contents and plasma from C57BL/6J, 129S1/SvImJ and 129S6/SvEvTac mice
PR:PROJECT_SUMMARY               	on chow, high-fat diet (HFD), and HFD-treated with vancomycin or metronidazole.
PR:PROJECT_SUMMARY               	Prediction of the functional metagenome of gut bacteria by PICRUSt analysis of
PR:PROJECT_SUMMARY               	16S sequences revealed dramatic differences in microbial metabolism. Cecal and
PR:PROJECT_SUMMARY               	plasma metabolites showed multifold differences reflecting the combined and
PR:PROJECT_SUMMARY               	integrated effects of diet, antibiotics, host background, and the gut
PR:PROJECT_SUMMARY               	microbiome. Eighteen plasma metabolites correlated positively or negatively with
PR:PROJECT_SUMMARY               	host insulin resistance across strains and diets. Over 1,000
PR:PROJECT_SUMMARY               	as-of-yet-unidentified metabolite peaks were also highly regulated by diet,
PR:PROJECT_SUMMARY               	antibiotics and genetic background. Thus diet, host genetics and gut microbiota
PR:PROJECT_SUMMARY               	interact to create unique responses in plasma metabolites, which can contribute
PR:PROJECT_SUMMARY               	to regulation of metabolism and insulin resistance. 
PR:INSTITUTE                     	Broad Institute of MIT and Harvard
PR:DEPARTMENT                    	Metabolomics Platform
PR:LAST_NAME                     	Avila
PR:FIRST_NAME                    	Julian
PR:ADDRESS                       	415 Main Street, Rm 7175, Cambridge, MA, 02142, USA
PR:EMAIL                         	jravilap@broadinstitute.org
PR:PHONE                         	6177148264
PR:CONTRIBUTORS                  	Shiho Fujisaka, Julian Avila-Pacheco, Marion Soto, Aleksandar Kostic, Jonathan
PR:CONTRIBUTORS                  	M. Dreyfuss, Hui Pan, Siegfried Ussar, Emrah Altindis, Ning Li, Lynn Bry, Clary
PR:CONTRIBUTORS                  	B. Clish, and C. Ronald Kahn
#STUDY
ST:STUDY_TITLE                   	Diet, genetics and gut microbiome drive dynamic changes in plasma metabolites
ST:STUDY_TITLE                   	[plasma]
ST:STUDY_TYPE                    	Plasma data
ST:STUDY_SUMMARY                 	C57BL/6J mice (B6) and 129S1 mice (129J) were purchased from Jackson Laboratory
ST:STUDY_SUMMARY                 	(Bar Harbor, ME) and 129S6 mice (129T) were purchased from Taconic Farms
ST:STUDY_SUMMARY                 	(Germantown, NY). Mice were maintained on normal chow containing 22% calories
ST:STUDY_SUMMARY                 	from fat, 23% from protein and 55% from carbohydrates (Mouse Diet 9F 5020,
ST:STUDY_SUMMARY                 	PharmaServ, Framingham, MA) or a high fat diet (Open Source Diet, D12492,
ST:STUDY_SUMMARY                 	Research Diets, New Brunswick, NJ) containing 60% calories from fat, 20% from
ST:STUDY_SUMMARY                 	protein and 20% from carbohydrates. For antibiotic treatment, 6-week old mice
ST:STUDY_SUMMARY                 	were treated with either placebo, vancomycin (1g/L) or metronidazole (1g/L)
ST:STUDY_SUMMARY                 	(Sigma-Aldrich, St. Louis, MO) in drinking water then started on HFD from age 7
ST:STUDY_SUMMARY                 	to 11 weeks. The mice were fasted for 2 hours and anesthetized with isoflurane
ST:STUDY_SUMMARY                 	before collecting cecum and plasma.
ST:INSTITUTE                     	Broad Institute of MIT and Harvard
ST:LAST_NAME                     	Avila
ST:FIRST_NAME                    	Julian
ST:ADDRESS                       	415 Main Street
ST:EMAIL                         	jravilap@broadinstitute.org
ST:PHONE                         	617-714-8264
ST:NUM_GROUPS                    	12
ST:TOTAL_SUBJECTS                	47
#SUBJECT
SU:SUBJECT_TYPE                  	Animal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	1_Chow_B6Jax	Diet:Chow | Treatment:none | Strain:B6Jax	Sample #=1; Run order=0005
SUBJECT_SAMPLE_FACTORS           	-	2_Chow_B6Jax	Diet:Chow | Treatment:none | Strain:B6Jax	Sample #=2; Run order=0007
SUBJECT_SAMPLE_FACTORS           	-	3_Chow_B6Jax	Diet:Chow | Treatment:none | Strain:B6Jax	Sample #=3; Run order=0004
SUBJECT_SAMPLE_FACTORS           	-	5_HFD Placebo_B6Jax	Diet:HFD | Treatment:placebo | Strain:B6Jax	Sample #=5; Run order=0006
SUBJECT_SAMPLE_FACTORS           	-	6_HFD Placebo_B6Jax	Diet:HFD | Treatment:placebo | Strain:B6Jax	Sample #=6; Run order=0009
SUBJECT_SAMPLE_FACTORS           	-	7_HFD Placebo_B6Jax	Diet:HFD | Treatment:placebo | Strain:B6Jax	Sample #=7; Run order=0013
SUBJECT_SAMPLE_FACTORS           	-	8_HFD Placebo_B6Jax	Diet:HFD | Treatment:placebo | Strain:B6Jax	Sample #=8; Run order=0011
SUBJECT_SAMPLE_FACTORS           	-	9_HFD Vancomycin_B6Jax	Diet:HFD | Treatment:vancomycin | Strain:B6Jax	Sample #=9; Run order=0008
SUBJECT_SAMPLE_FACTORS           	-	10_HFD Vancomycin_B6Jax	Diet:HFD | Treatment:vancomycin | Strain:B6Jax	Sample #=10; Run order=0010
SUBJECT_SAMPLE_FACTORS           	-	11_HFD Vancomycin_B6Jax	Diet:HFD | Treatment:vancomycin | Strain:B6Jax	Sample #=11; Run order=0003
SUBJECT_SAMPLE_FACTORS           	-	12_HFD Vancomycin_B6Jax	Diet:HFD | Treatment:vancomycin | Strain:B6Jax	Sample #=12; Run order=0001
SUBJECT_SAMPLE_FACTORS           	-	13_HFD Metronidazole_B6Jax	Diet:HFD | Treatment:metronidazole | Strain:B6Jax	Sample #=13; Run order=0002
SUBJECT_SAMPLE_FACTORS           	-	14_HFD Metronidazole_B6Jax	Diet:HFD | Treatment:metronidazole | Strain:B6Jax	Sample #=14; Run order=0015
SUBJECT_SAMPLE_FACTORS           	-	15_HFD Metronidazole_B6Jax	Diet:HFD | Treatment:metronidazole | Strain:B6Jax	Sample #=15; Run order=0014
SUBJECT_SAMPLE_FACTORS           	-	16_HFD Metronidazole_B6Jax	Diet:HFD | Treatment:metronidazole | Strain:B6Jax	Sample #=16; Run order=0012
SUBJECT_SAMPLE_FACTORS           	-	17_Chow_129Tac	Diet:Chow | Treatment:none | Strain:129Tac	Sample #=17; Run order=0017
SUBJECT_SAMPLE_FACTORS           	-	18_Chow_129Tac	Diet:Chow | Treatment:none | Strain:129Tac	Sample #=18; Run order=0027
SUBJECT_SAMPLE_FACTORS           	-	19_Chow_129Tac	Diet:Chow | Treatment:none | Strain:129Tac	Sample #=19; Run order=0016
SUBJECT_SAMPLE_FACTORS           	-	20_Chow_129Tac	Diet:Chow | Treatment:none | Strain:129Tac	Sample #=20; Run order=0020
SUBJECT_SAMPLE_FACTORS           	-	21_HFD Placebo_129Tac	Diet:HFD | Treatment:placebo | Strain:129Tac	Sample #=21; Run order=0019
SUBJECT_SAMPLE_FACTORS           	-	22_HFD Placebo_129Tac	Diet:HFD | Treatment:placebo | Strain:129Tac	Sample #=22; Run order=0028
SUBJECT_SAMPLE_FACTORS           	-	23_HFD Placebo_129Tac	Diet:HFD | Treatment:placebo | Strain:129Tac	Sample #=23; Run order=0018
SUBJECT_SAMPLE_FACTORS           	-	24_HFD Placebo_129Tac	Diet:HFD | Treatment:placebo | Strain:129Tac	Sample #=24; Run order=0023
SUBJECT_SAMPLE_FACTORS           	-	25_HFD Vancomycin_129Tac	Diet:HFD | Treatment:vancomycin | Strain:129Tac	Sample #=25; Run order=0024
SUBJECT_SAMPLE_FACTORS           	-	26_HFD Vancomycin_129Tac	Diet:HFD | Treatment:vancomycin | Strain:129Tac	Sample #=26; Run order=0030
SUBJECT_SAMPLE_FACTORS           	-	27_HFD Vancomycin_129Tac	Diet:HFD | Treatment:vancomycin | Strain:129Tac	Sample #=27; Run order=0025
SUBJECT_SAMPLE_FACTORS           	-	28_HFD Vancomycin_129Tac	Diet:HFD | Treatment:vancomycin | Strain:129Tac	Sample #=28; Run order=0029
SUBJECT_SAMPLE_FACTORS           	-	29_HFD Metronidazole_129Tac	Diet:HFD | Treatment:metronidazole | Strain:129Tac	Sample #=29; Run order=0022
SUBJECT_SAMPLE_FACTORS           	-	30_HFD Metronidazole_129Tac	Diet:HFD | Treatment:metronidazole | Strain:129Tac	Sample #=30; Run order=0021
SUBJECT_SAMPLE_FACTORS           	-	31_HFD Metronidazole_129Tac	Diet:HFD | Treatment:metronidazole | Strain:129Tac	Sample #=31; Run order=0031
SUBJECT_SAMPLE_FACTORS           	-	32_HFD Metronidazole_129Tac	Diet:HFD | Treatment:metronidazole | Strain:129Tac	Sample #=32; Run order=0026
SUBJECT_SAMPLE_FACTORS           	-	33_Chow_129Jax	Diet:Chow | Treatment:none | Strain:129Jax	Sample #=33; Run order=0036
SUBJECT_SAMPLE_FACTORS           	-	34_Chow_129Jax	Diet:Chow | Treatment:none | Strain:129Jax	Sample #=34; Run order=0033
SUBJECT_SAMPLE_FACTORS           	-	35_Chow_129Jax	Diet:Chow | Treatment:none | Strain:129Jax	Sample #=35; Run order=0040
SUBJECT_SAMPLE_FACTORS           	-	36_Chow_129Jax	Diet:Chow | Treatment:none | Strain:129Jax	Sample #=36; Run order=0042
SUBJECT_SAMPLE_FACTORS           	-	37_HFD Placebo_129Jax	Diet:HFD | Treatment:placebo | Strain:129Jax	Sample #=37; Run order=0038
SUBJECT_SAMPLE_FACTORS           	-	38_HFD Placebo_129Jax	Diet:HFD | Treatment:placebo | Strain:129Jax	Sample #=38; Run order=0034
SUBJECT_SAMPLE_FACTORS           	-	39_HFD Placebo_129Jax	Diet:HFD | Treatment:placebo | Strain:129Jax	Sample #=39; Run order=0041
SUBJECT_SAMPLE_FACTORS           	-	40_HFD Placebo_129Jax	Diet:HFD | Treatment:placebo | Strain:129Jax	Sample #=40; Run order=0035
SUBJECT_SAMPLE_FACTORS           	-	41_HFD Vancomycin_129Jax	Diet:HFD | Treatment:vancomycin | Strain:129Jax	Sample #=41; Run order=0047
SUBJECT_SAMPLE_FACTORS           	-	42_HFD Vancomycin_129Jax	Diet:HFD | Treatment:vancomycin | Strain:129Jax	Sample #=42; Run order=0039
SUBJECT_SAMPLE_FACTORS           	-	43_HFD Vancomycin_129Jax	Diet:HFD | Treatment:vancomycin | Strain:129Jax	Sample #=43; Run order=0037
SUBJECT_SAMPLE_FACTORS           	-	44_HFD Vancomycin_129Jax	Diet:HFD | Treatment:vancomycin | Strain:129Jax	Sample #=44; Run order=0043
SUBJECT_SAMPLE_FACTORS           	-	45_HFD Metronidazole_129Jax	Diet:HFD | Treatment:metronidazole | Strain:129Jax	Sample #=45; Run order=0032
SUBJECT_SAMPLE_FACTORS           	-	46_HFD Metronidazole_129Jax	Diet:HFD | Treatment:metronidazole | Strain:129Jax	Sample #=46; Run order=0046
SUBJECT_SAMPLE_FACTORS           	-	47_HFD Metronidazole_129Jax	Diet:HFD | Treatment:metronidazole | Strain:129Jax	Sample #=47; Run order=0044
SUBJECT_SAMPLE_FACTORS           	-	48_HFD Metronidazole_129Jax	Diet:HFD | Treatment:metronidazole | Strain:129Jax	Sample #=48; Run order=0045
#COLLECTION
CO:COLLECTION_SUMMARY            	The mice were fasted for 2 hours and anesthetized with isoflurane before
CO:COLLECTION_SUMMARY            	collecting cecum and plasma.
CO:BLOOD_SERUM_OR_PLASMA         	Plasma
#TREATMENT
TR:TREATMENT_SUMMARY             	Mice were maintained on normal chow containing 22% calories from fat, 23% from
TR:TREATMENT_SUMMARY             	protein and 55% from carbohydrates (Mouse Diet 9F 5020, PharmaServ, Framingham,
TR:TREATMENT_SUMMARY             	MA) or a high fat diet (Open Source Diet, D12492, Research Diets, New Brunswick,
TR:TREATMENT_SUMMARY             	NJ) containing 60% calories from fat, 20% from protein and 20% from
TR:TREATMENT_SUMMARY             	carbohydrates. For antibiotic treatment, 6-week old mice were treated with
TR:TREATMENT_SUMMARY             	either placebo, vancomycin (1g/L) or metronidazole (1g/L) (Sigma-Aldrich, St.
TR:TREATMENT_SUMMARY             	Louis, MO) in drinking water then started on HFD from age 7 to 11 weeks.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	HILIC-pos: LC-MS samples were prepared from plasma (10 μL) via protein
SP:SAMPLEPREP_SUMMARY            	precipitation with the addition of nine volumes of 74.9:24.9:0.2 v/v/v
SP:SAMPLEPREP_SUMMARY            	acetonitrile/methanol/formic acid containing stable isotope-labeled internal
SP:SAMPLEPREP_SUMMARY            	standards (valine-d8, Isotec; and phenylalanine-d8, Cambridge Isotope
SP:SAMPLEPREP_SUMMARY            	Laboratories; Andover, MA). The samples are centrifuged (10 min, 9,000 x g,
SP:SAMPLEPREP_SUMMARY            	4°C), and the supernatants were injected directly. HILIC-neg:Plasma samples
SP:SAMPLEPREP_SUMMARY            	(30μL) were extracted using 120 μL of 80% methanol (VWR) containing 0.05
SP:SAMPLEPREP_SUMMARY            	ng/μL inosine-15N4, 0.05 ng/μL thymine-d4, and 0.1 ng/μL glycocholate-d4 as
SP:SAMPLEPREP_SUMMARY            	internal standards (Cambridge Isotope Laboratories). The samples were
SP:SAMPLEPREP_SUMMARY            	centrifuged (10 min, 9,000 x g, 4ºC) and the supernatants (10 μL) were
SP:SAMPLEPREP_SUMMARY            	injected directly. C18-neg: Plasma samples (20 μL) were extracted using 60 μL
SP:SAMPLEPREP_SUMMARY            	of methanol containing PGE2-d4 as an internal standard (Cayman Chemical Co.; Ann
SP:SAMPLEPREP_SUMMARY            	Arbor, MI) and centrifuged (10 min, 9,000 x g, 4°C). C8-pos: Lipids were
SP:SAMPLEPREP_SUMMARY            	extracted from plasma (10 μL) using 190 μL of isopropanol containing
SP:SAMPLEPREP_SUMMARY            	1-dodecanoyl-2-tridecanoyl-sn-glycero-3-phosphocholine as an internal standard
SP:SAMPLEPREP_SUMMARY            	(Avanti Polar Lipids; Alabaster, AL). After centrifugation (10 min, 9,000 x g,
SP:SAMPLEPREP_SUMMARY            	ambient temperature), supernatants (10 μL) were injected directly
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Waters Acquity
CH:COLUMN_NAME                   	Phenomenex Luna NH2 (150 x 2.0mm)
CH:SOLVENT_A                     	20 mM ammonium acetate and 20 mM ammonium hydroxide (Sigma-Aldrich) in water
CH:SOLVENT_A                     	(VWR)
CH:SOLVENT_B                     	10 mM ammonium hydroxide in 75:25 v/v acetonitrile/methanol (VWR)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:OPERATOR_NAME                 	Kerry Pierce
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	ABI Sciex 5500 QTrap
MS:INSTRUMENT_TYPE               	Triple quadrupole
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	Peak area
MS_METABOLITE_DATA_START
Samples	1_Chow_B6Jax	2_Chow_B6Jax	3_Chow_B6Jax	5_HFD Placebo_B6Jax	6_HFD Placebo_B6Jax	7_HFD Placebo_B6Jax	8_HFD Placebo_B6Jax	9_HFD Vancomycin_B6Jax	10_HFD Vancomycin_B6Jax	11_HFD Vancomycin_B6Jax	12_HFD Vancomycin_B6Jax	13_HFD Metronidazole_B6Jax	14_HFD Metronidazole_B6Jax	15_HFD Metronidazole_B6Jax	16_HFD Metronidazole_B6Jax	17_Chow_129Tac	18_Chow_129Tac	19_Chow_129Tac	20_Chow_129Tac	21_HFD Placebo_129Tac	22_HFD Placebo_129Tac	23_HFD Placebo_129Tac	24_HFD Placebo_129Tac	25_HFD Vancomycin_129Tac	26_HFD Vancomycin_129Tac	27_HFD Vancomycin_129Tac	28_HFD Vancomycin_129Tac	29_HFD Metronidazole_129Tac	30_HFD Metronidazole_129Tac	31_HFD Metronidazole_129Tac	32_HFD Metronidazole_129Tac	33_Chow_129Jax	34_Chow_129Jax	35_Chow_129Jax	36_Chow_129Jax	37_HFD Placebo_129Jax	38_HFD Placebo_129Jax	39_HFD Placebo_129Jax	40_HFD Placebo_129Jax	41_HFD Vancomycin_129Jax	42_HFD Vancomycin_129Jax	43_HFD Vancomycin_129Jax	44_HFD Vancomycin_129Jax	45_HFD Metronidazole_129Jax	46_HFD Metronidazole_129Jax	47_HFD Metronidazole_129Jax	48_HFD Metronidazole_129Jax
Factors	Diet:Chow | Treatment:none | Strain:B6Jax	Diet:Chow | Treatment:none | Strain:B6Jax	Diet:Chow | Treatment:none | Strain:B6Jax	Diet:HFD | Treatment:placebo | Strain:B6Jax	Diet:HFD | Treatment:placebo | Strain:B6Jax	Diet:HFD | Treatment:placebo | Strain:B6Jax	Diet:HFD | Treatment:placebo | Strain:B6Jax	Diet:HFD | Treatment:vancomycin | Strain:B6Jax	Diet:HFD | Treatment:vancomycin | Strain:B6Jax	Diet:HFD | Treatment:vancomycin | Strain:B6Jax	Diet:HFD | Treatment:vancomycin | Strain:B6Jax	Diet:HFD | Treatment:metronidazole | Strain:B6Jax	Diet:HFD | Treatment:metronidazole | Strain:B6Jax	Diet:HFD | Treatment:metronidazole | Strain:B6Jax	Diet:HFD | Treatment:metronidazole | Strain:B6Jax	Diet:Chow | Treatment:none | Strain:129Tac	Diet:Chow | Treatment:none | Strain:129Tac	Diet:Chow | Treatment:none | Strain:129Tac	Diet:Chow | Treatment:none | Strain:129Tac	Diet:HFD | Treatment:placebo | Strain:129Tac	Diet:HFD | Treatment:placebo | Strain:129Tac	Diet:HFD | Treatment:placebo | Strain:129Tac	Diet:HFD | Treatment:placebo | Strain:129Tac	Diet:HFD | Treatment:vancomycin | Strain:129Tac	Diet:HFD | Treatment:vancomycin | Strain:129Tac	Diet:HFD | Treatment:vancomycin | Strain:129Tac	Diet:HFD | Treatment:vancomycin | Strain:129Tac	Diet:HFD | Treatment:metronidazole | Strain:129Tac	Diet:HFD | Treatment:metronidazole | Strain:129Tac	Diet:HFD | Treatment:metronidazole | Strain:129Tac	Diet:HFD | Treatment:metronidazole | Strain:129Tac	Diet:Chow | Treatment:none | Strain:129Jax	Diet:Chow | Treatment:none | Strain:129Jax	Diet:Chow | Treatment:none | Strain:129Jax	Diet:Chow | Treatment:none | Strain:129Jax	Diet:HFD | Treatment:placebo | Strain:129Jax	Diet:HFD | Treatment:placebo | Strain:129Jax	Diet:HFD | Treatment:placebo | Strain:129Jax	Diet:HFD | Treatment:placebo | Strain:129Jax	Diet:HFD | Treatment:vancomycin | Strain:129Jax	Diet:HFD | Treatment:vancomycin | Strain:129Jax	Diet:HFD | Treatment:vancomycin | Strain:129Jax	Diet:HFD | Treatment:vancomycin | Strain:129Jax	Diet:HFD | Treatment:metronidazole | Strain:129Jax	Diet:HFD | Treatment:metronidazole | Strain:129Jax	Diet:HFD | Treatment:metronidazole | Strain:129Jax	Diet:HFD | Treatment:metronidazole | Strain:129Jax
thymine-d4 (internal standard)	2821166	2890632	2453622	2354985	2784380	2599904	2344669	2250991	2173410	2301972	2387227	2328345	2276529	2284496	2123085	2590941	2546975	2784146	2706053	2355991	2112802	1681512	2181165	2304528	2443027	2274207	2386701	2327797	2436071	2167736	2247608	2552936	2585981	2459185	2538119	2518344	2189500	2634662	2062607	2465523	2163911	2121079	2033632	2171264	2962471	2025700	2096605
inosine-15N4 (internal standard)	1851238	1756557	1461308	1658468	1669114	1896974	1660067	1681121	2013263	1803739	1676332	1624877	2084435	1858058	1753421	2031646	1605943	2060299	1530923	1517843	1753066	2024298	1609933	1699705	1834277	1620244	1812431	1591175	1649380	1833656	1873561	1624127	1638769	1888621	1916033	1732280	1903272	1763303	1716117	2112811	1796647	1754526	1649118	1675756	2110880	1814385	1826271
glycocholate-d4 (internal standard)	188625	131192	113203	94458	134946	132128	126928	100905	172663	170599	143464	119988	171875	134347	115043	135925	106900	159837	96079	91984	96819	104462	115035	123395	103106	78186	112426	92917	96075	110387	123113	70613	100538	105003	99978	98493	107415	73234	64483	91058	95517	97797	81022	70986	95693	97568	109832
Aminoadipic acid																								156384			71490				53108						49363										
2-Phosphoglyceric acid	323348	189083	833487	611598	195265	250193	986770	471309	648592	600668	1267652	905995	692848	1810987	2204350	438981	298121	433918	966768	422190	1804154	760994	928912	809354	503634	2532671	374184	818891	738446	891890	1410228	2344023	3705606	705734	994665	230224	1399317	7309360	6414211	310462	6257889	2268990	1470046	4372988	5165287	970649	1224376
3-Phosphoglyceric acid	22073	18132	67417	39473	13487	13518	86465	44496	51530	56723	103479	70865	56343	147663	196519	38014	26521	49466	83886	40422	154237	71710	64602	49642	47054	199802	27672	68368	73280	78735	97177	183602	303141	58837	80177	25587	135152	636282	578998	31159	549690	197285	136310	364720	403737	92190	100943
Glycerol 3-phosphate	3838699	13033359	5198234	2266940	3137448	1909054	3908961	1978899	3698742	2846801	2528449	2761555	3006025	6165773	14096296	3691692	6503075	4539460	5708875	1054231	6870749	3723876	4680691	4860264	2729920	4609481	2510203	4733630	1928721	2809063	3790977	4523541	9500595	2855271	5142504	2555974	4827160	11350941	8190876	1878344	11868476	5007128	3226887	10074831	7726143	3375873	3349706
4-Pyridoxic acid	97814	185848	84590	141335	108384	113752	102610	85816	102683	96846	92976	74199	72881	120897	174534	93321	141052	80845	87100	46446	57585	79272	84980	77963	70431	57027	56793	53016	63792	56277	59830	85316	90174	102157	121790	58771	46432	66775	27237	66575	71081	77235	52265	109900	135841	39185	58611
5-methyl-THF	6690	5506	10211	3902	7991	4460	7061	7990	7433	4088	6345	5575	7247	5575	4460	2602	7619	7433	7619	8548	6642	8363	10221	9105	3903	5017	4459	5007	7247	7619	6318	7807	5203	6318	6133	6318	4460	5017	5018	5947	4274	6625	2788	2973	4646	5389	7061
Trans-Aconitic acid	1129717	778136	826538	597084	1012490	924402	1039414	633966	1056062	1069299	1007604	805951	1121104	1199097	823402	1003720	904963	871948	763692	780631	889598	840554	872118	1189746	1212954	860671	930763	1815638	1190893	1251026	1079675	821852	1100753	1035602	826539	978938	1244866	784210	707814	958408	1284341	962337	915133	1119769	1515284	1313551	1030931
Adenine	10210	132987	75052	166703			362235	16205	22262	13071		106096		235220	159789	63572	62415	13782	27209	5552	49541	141055	11640	38434	73372	131310		95740	53156	15400	22742	130091	275636	22979	108000	13598	17518	307346	53416	12039	130822	25726		175964	215856	59639	29680
adenylosuccinate							3717		3499					7599	11893						15608			1465		9105		2230				12071	8175		2602			38233	13740		28246	5761		22298	7271		
Adipic acid	165057	176332	184953	128955	102776	122025	101384	125290	121773	150826	96667	128141	146752	154201	204731	265480	269008	275521	185504	206825	224695	346342	261302	223763	303583	261974	363268	319161	252446	313422	294521	301825	380462	278078	382826	328492	421929	442217	319184	201914	550541	325212	419607	481935	701029	458757	451095
Oxoglutaric acid	1931115	845959	1106915	664895	928561	940265	753402	761565	838789	971228	1407244	1009671	1145718	630091	559871	1134003	1088142	1122828	1107616	936864	530064	995110	829592	1386274	1632477	966563	1082611	2427685	1216364	1561282	791389	714302	806933	1171227	583758	924681	918332	368141	321234	902284	425519	373871	733794	557580	578325	1429307	872661
AMP	223344	121646	684229	662010	60746	224394	2906769	342940	2313505	673090	597422	620713	749492	4087859	5244043	146292	84969	152880	370688	158510	5401170	616340	1219792	766843	168954	3234606	185865	269911	97276	301604	900936	4663382	3832016	339343	1675030	97840	679386	11604375	8248590	133914	7322204	4214680	506007	6500813	3182042	499453	812471
ADP	143810	98921	844674	757199	98876	123656	1968149	501302	514747	589232	947732	999106	414697	3866732	3107165	172498	90833	211744	300768	359361	2222248	352413	557862	332765	141957	1825532	156041	133489	82366	301104	491143	2439007	2845004	279141	969858	139146	343452	6194402	5777450	213264	4324492	2166902	285327	3612262	2419684	428479	249585
3',5' cyclic AMP	14114	7046	13913	5754	19152	8171	5575	6755	7062	10619	10779	3717	5951	10779	6504	11522	9850	8695	6876	7247	6504	7437	12823	10035	14309	5766	7791	20442	8935	6504	10569	2926	9849	8548	4453	11316	23044	4451	3861	8919	6682	6318	6863	4620	16244	5947	23806
CDP	1301		2787	2416			7247	4459	3159		2602	2602		16167	18397						14681		4646			9292	929		1672		3345	7062	9291		3345	2030	1115	31220	26382		24530	11522	3345	14309	8177		
Citric acid	36700906	27516044	24953751	21823447	33205717	32012353	29975822	23799437	34590791	32521939	30205529	25519666	35947418	28584801	24635418	31631942	27652702	27474839	25691511	23518241	24198160	25761764	25298719	33733668	34388250	25869361	28140210	45162548	33483255	35529375	32237671	25520301	30495036	33526138	23228676	34064754	36157779	25736164	23579460	31859273	34107345	26984565	27126887	31495300	35278218	39756141	33465073
Isocitric acid	1120652	596538	929884	700486	828090	890364	1599189	645913	1238239	1604693	913731	743171	1353913	1592164	1266987	757539	691384	577544	631973	630204	1347112	1386480	1668505	1987256	1271070	1282290	849646	2995936	1754674	1628083	1308086	1355305	1919643	966540	1520596	1079775	1529836	1174353	1168426	1080604	1993809	1579022	1385891	1979804	2423198	1564780	1198152
CMP	11415	7706	80762	17784	3139	8838	225494	15307	22370	32808	30327	21132	17476	231207	221150	8142	7061	7752	10607	7812	309494	33920	68746	31945	10343	65988	14866	27932	11251	20821	50970	58463	306340	11379	50693	7859	27642	825166	366430	17376	560146	311422	129515	320223	158728	27778	63097
Cystathionine	31572								21097	20090			19702				24826	30231	34239		20324	15858	20428	44829	26585		27974	70765	4443	30295	30331			20070	15396	10815	24493				4460				19019		18672
Cytidine	568677	790712	713269	715484	810214	717337	1263420	974896	821967	801012	1554520	829355	657406	700408	617923	898385	883886	755315	797662	794169	720333	492977	732865	660139	946809	1281805	899118	1119080	1182637	847728	818815	894849	1254163	783895	777537	909516	1085271	994716	1193640	855852	946224	844058	1270947	979151	937553	864118	997315
DHAP/glyceraldehyde 3P	62864	74456	88450	85654		56660	99407	57329	65215	81118	100575	70538	68360	181383	221395	50212	52050	41953	56564	45291	242464	87921	111914	57435	43957	170604	25234			59710	82475	202966	254487	75230	131401	52730	109387	499781	323122	72144	266500	254273	71836	301751	246747	101516	64120
Erythrose 4-phosphate	18337	41585	35941	28922	15544	14221	77057	20174	26932	24744	31850	32022	32356	114550	267830	15500	27128	17734	22484	14558	126973	34834	43573	26512	25109	80100	22693	46521	18650	23035	21551	108118	122199	23269	77545	27531	43246	447053	242876	21229	214675	146523	40000	189163	110796	41406	30563
Fructose-6-phosphate	486636	1116109	720175	486604	367155	369953	1556778	424941	558781	431100	417043	601509	596651	2810414	5550398	383012	436244	412773	454002	169751	3456928	622980	1201712	733274	423576	1085199	308316	1211159	318144	343253	494417	1606157	1604722	465995	1623259	460095	763798	8599208	4495804	326842	2986231	3312404	569911	3551066	2173430	668338	503608
Hexose	206154706	221404274	204822760	212592915	219085289	223129206	222027869	200772124	227625866	221485978	209300452	214482627	233805943	226805829	248525732	203401020	214534474	196962329	199179305	177094157	188738352	182022633	216040644	204337677	196659429	161278959	209283979	174080847	172505258	202911812	208794854	177668025	200992636	203409465	212448638	190445008	187298844	187310158	140611418	182462802	212460154	177293947	141989821	203604913	217482135	210534916	174057168
hexose diphosphate	30407	36237	95514	84012	17090	23433	79187	66585	49309	55865	144672	160231	52239	149025	261723	41558	24027	20970	48580	50254	176761	64367	80136	53565	40571	217460	24121	39945	22077	74412	88918	380061	287142	61966	85455	25970	109624	1223471	687255	36450	388328	243316	103604	443869	307522	109749	97962
fumarate/maleate	2104731	739479	875503	403032	1909051	715613	819401	623879	1004426	1035471	2370306	700676	1224345	1149255	1307098	1349363	1644368	1643352	1824018	795623	2369519	2302544	2279249	2560384	2700343	1321339	2161132	3715887	1910774	2111625	2007360	1132096	2007406	1754108	1404969	1231878	2209211	2100889	1610246	1386969	2653435	1987850	1258395	2179552	2801788	1748902	1395054
GDP	25262	13192	88571	80639	9830	16666	176788	58470	129064	75972	104238	111049	56649	421529	324556	25792	17559	21766	49423	40880	248037	47989	65929	53146	17802	135582	18006	27870	13194	38861	64921	265274	208302	36196	123880	17061	53491	613975	439737	28768	389769	293007	43483	349187	256900	74469	54792
Glucuronic acid	183982	134551	124768	17634	47800	31033	28322	23558	70603	45895	26861	20460	65289	38751	47696	83914	136108	116656	206525	21736	63780	60054	93371	78407	51887	16435	64060	106148	52221	69358	69662	39444	177979	123215	93823	50077	124768	61840	50497	38654	79192	55683	49449	52300	67164	49000	187913
Glutathione	1751800	3131978	4936168	583491	238980	395124	670634	246216	399503	727342	832990	774151	592190	1686950	3235476	1233858	1680483	1253447	1098813	142699	1126337	611018	463768	876702	414033	227957	242327	489635	237674	284837	558895	445440	1339959	698135	556176	190287	362181	1402174	570443	92168	565628	266680	167614	746644	417555	255882	624384
GMP			22477	13473		7463	92086	11821		31036	19451	17986		186394	234614				25961		208368		92667	69024	11404	84344				11188	69140	195092	123186	15513	67177		48572	504468	306255		281693	200479	18096	241142	183267	26098	59702
Guanosine	12965	42352	20171	81413	13008	80769	26934	24791	61510	22731	17329	12678	38603	58247	59868	223304	67454	91002	26407	56670	14557	129489	37630	39673	31993	119648	30911	31119	33194	31435	19721	173696	100263	159898	48935	711532	33976	71461	38978	402875	58019	27263	15277	71666	54429	171119	39430
Hippuric acid	71594	24802	72142	48584	24214	25389	31491	35215	58799	43764	59519	81431	70644	59379	71448	560152	461552	673041	501127	61946	76479	68501	75790	73668	62195	72932	47589	108185	51564	95035	67630	87086	96592	80173	85656	20610	73866	75604	73861	36092	102395	86712	41197	84011	101009	76424	67383
Hypoxanthine	405320	18698826	4781336	11261933	10679	3479148	4260826	2369288	5545887	2559624	143753	3360784	3389332	12670435	23264747	19674954	13603555	4739700	6946474	1149729	1673978	18458950	2891081	3358743	3547748	8396468	1014666	3837860	2301856	4346247	1805706	9605126	24304217	7927504	16397963	5860900	5569415	22391354	11768243	3355104	19036626	2349170	1421629	21301879	32378002	10663194	8441158
IMP	8112	32296	268098	179943		33566	525669	140907	50380	207495	314641	136217	31521	1273212	1557033	28852	10591	16899	9050	24826	480999	120773	134676	21118	26600	1101689	8111	11928	5322	17108	138154	1546494	1939696	57749	337012	18212	74271	4519547	3351838	33437	2283248	645500	159466	1917432	972893	74749	11308
Inosine	574858	17305852	4045263	6132134	248860	7198865	2347238	1534175	2824965	1669118	236171	1644097	1797388	6466272	15425898	16123980	11341337	6034621	2748086	1821478	1136344	14274027	2196077	1991468	1536516	4875762	799635	915617	1113366	2230180	545471	13581265	11362760	6914144	8066622	16499694	1987550	13786950	3322644	10236325	10525558	1666196	677100	12434817	8545568	9768920	2669010
Kynurenine	100957	53525	97561	75651	69917	69502	89738	60954	93713	80278	66506	81766	104439	112801	136219	166478	73301	138462	95279	80820	174871	114434	102965	99798	96643	136262	57629	114319	80471	143230	84536	160189	61918	94218	85512	112064	149548	149576	102024	193124	173607	221486	85298	172190	73823	134547	134911
Lactic acid	46239049	49430199	40955409	39167829	45708227	43375157	46895147	33158266	43037472	44609478	36269774	41900869	44614515	52540075	50212696	43557308	43190545	43861114	45489594	26446871	39201676	35637800	34551974	52134008	37373093	36510452	36386628	74297412	29962897	36202640	38154768	31676423	42073474	35490394	36734994	30646342	39793137	35713989	25098313	26298779	38144075	27559456	21790246	42244668	51692581	34516377	31438362
Lactose	299293	187882	517686	192587	152815	140769	14360827	159256	431021	699813	249794	198482	272069	8461416	39438646	122801	123822	150017	144501	70416	15158294	219606	1514983	351448	120612	255942	123205	123957	117167	226709	246152	5035093	516981	139630	4602458	85565	266361	26144528	3971009	103263	3053464	1878332	56504	5001961	802089	139243	94013
Malic acid	7725242	2733174	2485241	1135277	7437854	2523190	2671946	1785992	3833036	3381705	9883564	1833728	4317842	4191668	4899560	5121053	6309275	5990515	7011595	2630175	8947420	8525221	8772096	9867850	9698254	4679261	7696128	15579744	7725274	8001832	6872913	3817800	6697563	6166646	4990163	4466621	8008720	8528001	5988658	5145567	9583819	6369612	4637541	7524068	10864342	6253157	5066172
NADP+		1301	1301	1790	1116					1301	5575	3159		2601	5017						5197		2601			1673					2230	3345	1672	694	1115		929	10035	6690		9663	6318	1301	7619	3531		1115
Orotic acid	35871	25579	35531	18002	39591	32462	38419	21972	36015	32020	23900	24552	36825	41850	15586	41320	40464	36660	47957	36462	37775	34897	39218	59624	49406	31352	50504	92408	56585	72463	47818	38087	49759	45153	43739	52356	46331	33299	14599	40691	44179	52424	36646	32292	41655	37051	55255
Oxalic acid	121178	142880	77034	33088	125240	141916	164645	88310	119912	122912	112231	124977	117315	144763	165710	89866	123319	164727	149377	162874	169659	143804	147009	128053	115528	122392	113258	94019	142302	95218	105112	50081	159021	128204	155246	126486	108718	195001	190926	128491	190074	184382	117274	137390	138899	151286	134314
Pantothenic acid	5295697	4934129	4183269	2144829	4838824	3890730	3686823	2437678	6469299	4045796	3597142	4358355	6976343	4975284	5974098	2578980	2452552	3481554	2832978	773693	2128196	2750968	4150426	3861096	2392759	1265807	2924876	4925263	2001500	2517695	3435089	882947	3937806	2445126	2538200	1504638	3030531	1601374	1197020	1900187	2344401	1950327	1026813	2017558	4189320	1757193	3958917
Phosphoenolpyruvic acid	30137	19697	34609	26061	25360	18539	47392	25095	30643	28537	56414	34968	28209	64811	74488	32761	24664	30074	34859	41229	75262	30035	50885	44669	32163	109894	33378	49835	47290	33801	56205	68216	138965	29968	38927	18331	96594	205436	242166	19876	179779	66634	31835	173037	82101	30430	47030
phosphotyrosine	12821	13101			15616	5385			13380	9474	4269		12149	12962		4420	11991	9120	8955		12070	8140	13563	9554	12796		13296	18946	8145	16154	10835		15241	18642	16339	9693	16220	8489	6829	4740	13034	17024	12761	4618	18822	10403	16537
Propionic acid	4565	4614	3523	4892	9374	7393	7239	2626	3788	2529	3230	3654	2132			5011	3249	6739	5161	6392	5455	5291	3118	8533	13412	5507	3297	16730	8481	4282	4108	7593	6378	5571	6083	5905	6381	4094	3583	7023	6394		9660	7054		8064	
Quinolinic acid	603365	203294	647520	177429	327572	451327	409816	282161	224512	236825	122347	284011	206887	286346	217216	529770	162114	350302	303448	344839	235417	218696	211821	283131	281931	308606	96466	490243	354559	228942	120884	256373	181180	166321	140611	212097	264131	205519	201419	226579	334417	291255	161926	212929	198332	150286	174613
pentose monophosphate	599474	411107	674414	512817	108605	693619	616417	423255	445991	471874	269737	471791	395428	863878	1302848	411856	380046	286314	320408	419479	709629	593362	593706	367340	251486	579395	134685	473117	272072	409556	215264	1203228	1186267	396418	695187	563934	574148	1483059	744209	863265	1371117	1002412	364995	1322636	859439	1117812	424860
Sorbitol	4313691	5700563	3338957	4568533	6622709	4725185	4167393	4463479	4971632	4487089	4139242	4820748	5090285	5627393	7219741	4471291	4635538	4956775	5797950	4269151	4146765	4707738	4658483	4927005	4346024	4405343	4251856	6740651	4428351	4324606	3717325	4250916	4937361	3951589	4180245	4096344	3833352	4469813	3006807	4151708	5289350	3923332	2617405	5540633	7171653	4465199	3690616
Succinic acid	41507509	57283424	34035322	35426295	29077093	35557076	33679110	35552323	48295908	40852954	26450775	34535967	48098322	54878312	58448278	48514217	54132792	43533758	49419145	17514350	40241059	55924161	43660817	58461290	51551116	36177355	38818607	43476949	38787280	38584940	36356369	36411929	54741849	44779310	49146991	34651032	33866163	43017196	29637549	28017460	48147322	31309228	30557638	57258637	62312184	44826429	38959633
Methylmalonic acid	438260	196816	479221	297605	304620	319349	262269	298801	593522		197723	723813	611086	603774	609024	506861	398533	447624	499746	156322	520779	776153	486327	671347	624175	231410	390611	652212	399571	458943	318481	447287	488958	452584	674438	318242	338657	554891	300634	241030	518912	420940	208074	581481	949743	411648	287611
Sucrose	580921	672592	602702	735446	1030747	657702	3771340	494682	1136170	3340743	802228	983178	1240653	2476579	7844283	509893	440183	470087	454948	691994	4221474	560063	1064491	4801329	1591258	1685752	611169	4498441	1292585	1992205	954205	1583334	662810	430339	1390668	421832	1863696	4924195	1412977	581459	1324199	847230	230565	1756831	3865783	647434	320891
Thymine	273368	445194	335695	229969	409717	380085	575945	278865	201150	268739	416477	198599	194047	297331	309830	127500	100762	138753	85971	106529	317744	126527	116767	79528	120820	112418	101119	183904	153079	80332	96055	253730	230532	93753	170886	160848	144780	1124457	589177	86053	317262	305848	135952	364749	414272	93214	71145
UMP	27042		110789	41159	9869	16604	579548	40181	187319	85716	58388	53693	39850	706916	1260325	19897		22652	30061	19698	1432978	63335	243022	76549	28913	214693	22414	50398	23964	36745	112786	602052	473181	32076	386229	25605	59973	2443370	1511422	26938	1108854	1121814	134281	1116507	330306	55214	77300
UDP	8547	2494	33407	21476	3201	5366	170030	21097	20186	18856	26139	27304	13991	319646	402637	5559	3848	9106	7197	9831	436714	22259	60098	16314	3870	78130	5427	9633	5286	13659	23953	181266	112680	10761	135885	4980	14494	839621	511368	9467	320473	357155	15582	391016	108441	18766	7796
UDP-glucose	16723	4831	78183	41986	6318	5946	115955	31777	22299	51473	103268	79348	28616	251929	336176	23415	15602	9780	28245	24528	231344	38643	78233	41548	24314	64928	10195	44041	11336	42926	85293	148388	95886	31219	110385	17282	59464	506581	304405	16173	225915	264405	39025	228198	128410	47937	36050
UDP-glucuronic acid		1115	3344				4646	1120			5203	2044		5760	3717						12822		1858			2942		2230	743		2044	4460	9291					8543	11521		5204	10964	2601	5389	5017		
Uracil	3038341	8542819	4896528	4774760	7834187	4644241	13661864	4456902	5563084	5102545	8484650	4663458	3951317	11206234	10483863	3874990	4735840	3636341	4072311	2338669	7716734	4977221	5972143	4449375	5915373	7437651	4643946	8316702	5787284	4349875	4961222	5667710	16039422	3738575	6233955	3576549	8210090	14970424	9289277	3111106	15953632	7430972	7684266	13135138	19908896	4475813	5342463
Uric acid	32961	20754821	79316	50462	18472204	13576868	24820	13905	27930	26502	56408	59074	34571	50007	106840	31748	40990	26261	46962	19729	36834	49353	67665	26407	45393	45424	39873	62030	37121	53991	46752	65898	74508	32965	46598	516445	84887	464158	52634	23079	62600	454718	37684	75666	19387834	105432	38939
Uridine	12251340	46853017	24064222	30131687	18547019	21353804	29406476	19537465	29138214	22967951	15981028	28984725	28249467	41738780	62179213	32785076	35277481	21914834	26531740	16101511	31095332	54041731	41322759	34484552	47876940	33703056	35169476	33521400	29882559	29271340	28986849	25225155	47260385	28869818	39675815	25858238	27443848	47664155	24711144	22529039	44202637	23614191	24353303	60590637	71951184	39519584	38804866
Xanthine	660373	3072932	1141582	841481	5270	1120303	1652552	805760	2812308	1758772	271542	1151507	2121485	2889091	2994051	2601693	4108119	1755861	3320690	727506	1698151	3071795	2689559	3217611	2319493	1407891	1438186	2407241	1584601	2240760	1345988	1774568	3136866	2958988	3056573	2551429	2211159	4127232	1525557	1617344	3501882	1684494	1003153	2999999	4045528	3095527	3061381
Cholic acid			38500													15238	6504	1858	3146	3901												1482	18490														
Glycocholic Acid	5233	5760	313503	7931	7228	5574	6506	2214	3643	12319	4672	6874	2787	1693	7160	4923	2416	5018	4177	2402	2033	2227	5575		2416	1275	2973	3346	3544	3901	5450		148845	2230	5601	2230	6352		2264	1637	9136	3336	6876	3159	4838	4274	46273
Taurocholic acid	54430	31405	109825328	32149	22300	11453	262139	28619	195249	145856	7849899	54116	123000	313121	369801	149785	22813	17697	25630	9340	134376	15166	69687	133222	19725	22671	8581	30962	11894	32485	25458	529067	63563773	8705	83069	170035	12265	5008266	204510	6690	16906041	302343	5190896	502290	223350	207139	68557051
glycodeoxycholate/glycochenodeoxycholate	35884	24406	27660	33629	58458	45140	42741	31399	36633	35783	23043	47430	36149	31445	32154	40881	25836	45152	37086	45069	40510	36609	34908	57603	62303	38279	50305	56452	45848	45353	27008	21558	15774	24057	21546	38494	32513	25655	25645	33842	20318	40970	22113	24687	25850	29919	20633
taurodeoxycholate/taurochenodeoxycholate	14729	8519	14568446	5945	7994	5341	68668	11143	24716	21075	595761	13942	7538	27672	33317	18018	3345	4094	5593	1471	20800		9656	7274		4529				2787		35695	5340447		6371	12455		287032	17419		792482	15634	240580	29911		8734	4084861
Indoxyl sulfate	1786740	847242		44854	956446	1528501	162616						86454	65440		175124	377303	833126	73792	63077		36171	29046	123584	245194	53742	645593	465204	488677	63540	83547		86076	50061	35532	573030	74114	154222		71210	93876	55968	27182	45588	748851	72124	81539
3-Indolepropionic acid	12270	11078														10067	19127	16352	19583													4088	4110		8333												
Phosphocreatine	84178	73585	86966	90100	102949	71540	160926	136589	127662	107592	89750	111683	103687	325930	198415	43854	80090	65595	61509	45899	91796	80837	103910	93846	67629	157188	79901	197502	83620	88260	112427	47025	341537	60578	68748	61883	115015	188215	402639	60578	478450	95323	88300	324756	142889	67091	94582
3-methyladipate/pimelate	64847				27384	41438			50169	53219			38399	54043	76710	88244	97582	63567	79912	40005	43094	59121	57225	79799	58560		76343	114502	40266	61008	52270		100875	91445	122733	50389	74406	63248	53712	40225	90251	57856	121757	70606	105093	94723	72796
6-Phosphogluconic acid	10884	10642	13340	16810	4984	5133	36311	9291	34322	17281	23106	21422	16837	51432	89377	7936	6601	8166	14341	8346	128110	36980	41588	28803	14532	73370	8663	20596	6514	15870	23313	126112	62751	12169	41839	9449	31421	160758	135157	11838	318215	167080	29750	142142	52644	54903	28267
Alpha-hydoxy butyric acid	274220	298529	210379	357882	314638	373916	306085	296980	432261	394373	253471	289740	337037	380270	347567	208164	195036	217506	230604	215914	259838	274990	274278	408429	348945	199721	286357	234156	231597	257722	218610	150330	163242	186823	147487	299031	272360	198340	152770	215264	287703	240963	323505	304137	224989	324490	298862
beta-hydroxybutyric acid	375406	1041870	576613	571173	510419	750537	645073	704361	814120	1098654	838770	407877	399144	409953	647207	405736	660409	408686	430815	502892	365263	1081356	1003644	416577	573623	398672	695242	557360	628161	643666	935405	557283	931209	773207	486512	1743773	2710652	567373	1193215	945637	1454697	1006450	2951722	1051480	1172505	1577992	2073920
2-hydroxyglutaric acid	895974	582155	1505874	503616	845086	767140	682226	973429	857723	644777	1397567	753470	836783	793454	827154	281998	335572	253026	367666	208371	280312	253761	331336	463241	355060	303075	305164	664859	413706	434444	340713	316030	447869	501534	383512	306761	546003	227447	217983	313278	344309	274492	303896	323229	448252	356881	328945
Myo-inositol	57763	36361	25930	25792	18596	15961	20919	23275	27173	12602			21913	40451	45187	41083	36125	43876	42477	17410		17211	26692		15528	38783	13728	36603	18164	15214		40443	58388	36908	39425		24175	46331	60682	18685	53955		18995	46346	41933		
mevalonate 5-phosphate	8650	7434	9372	6307	5798	5912	6887	8440	9858	9250	8480	8568	7365	6663	12978		2662	2782							8169		2215	7467	6090	6363				3057		4565				8781		8250				3826	7455
4-Hydroxybenzaldehyde	3094373	69798	3433719	2511558	73173	532143	3432941	1769305	1719140	2279451	3114246	3400097	2704270	2869845	1827826	2162194	1708870	1673917	3633294	2998987	4403623	2341130	3264239	3655966	2615706	2921300	1456503	4291179	2437388	4592899	3456346	3574091	2692353	2393799	2616786	757243	3237823	721070	2603616	1712150	3742094	4304246	2678487	3688745	447094	3971308	3320562
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	retention time	quantified m/z	PubChem ID	KEGG ID	HMDB ID	Study Metabolite Name	Study identifier
thymine-d4 (internal standard)	1.3	129.0597			Internal Standard	thymine-d4 (internal standard)	m43
inosine-15N4 (internal standard)	3.4	271.0605			Internal Standard	inosine-15N4 (internal standard)	m44
glycocholate-d4 (internal standard)	4.25	468.3258			Internal Standard	glycocholate-d4 (internal standard)	m45
Aminoadipic acid	5.6	160.0604	100205		HMDB00510	2-aminoadipate	m46
2-Phosphoglyceric acid	10.5	184.9846	104293731		HMDB00362	2-phosphoglycerate	m47
3-Phosphoglyceric acid	10.6	184.9846	103119181	C00597	HMDB00807	3-phosphoglycerate	m48
Glycerol 3-phosphate	8.1	171.0053	10298225	C00093	HMDB00126	alpha-glycerophosphate	m49
4-Pyridoxic acid	4.2	182.0448	103130520	C00847	HMDB00017	4-pyridoxate	m50
5-methyl-THF	7	458.1783	104619976		HMDB01396	5-methyl-THF	m51
Trans-Aconitic acid	10.6	173.0081	103129295	C00417	HMDB00072	aconitate	m52
Adenine	2.2	134.0461	103023075	C00147	HMDB00034	adenine	m53
adenylosuccinate	12.1	462.0657	104622282		HMDB00536	adenylosuccinate	m54
Adipic acid	7.7	145.0495	103336031	C06104	HMDB00448	adipate	m55
Oxoglutaric acid	8.73	145.0131	103023142	C00026	HMDB00208	alpha-ketoglutarate	m56
AMP	8.6	346.0547	103059162	C00020	HMDB00045	AMP	m57
ADP	11.3	426.021	103023887	C00008	HMDB01341	ADP	m58
3',5' cyclic AMP	4.7	328.0441	103024045	C00575	HMDB00058	cAMP	m59
CDP	10.7	402.0098	10322514	C00112	HMDB01546	CDP	m60
Citric acid	10.3	191.0186	103023185	C00158	HMDB00094	citrate	m61
Isocitric acid	10.3	191.0186	103685629	C00311	HMDB00193	isocitrate	m62
CMP	8.3	322.0435	10317158	C00055	HMDB00095	CMP	m63
Cystathionine	5.7	221.0591	10298271	C02291	HMDB00099	cystathionine	m64
Cytidine	1.95	242.0771	103313321	C00475	HMDB00089	cytidine	m65
DHAP/glyceraldehyde 3P	9.2	168.9897	103100879	C00111	HMDB01473	DHAP/glyceraldehyde 3P	m66
Erythrose 4-phosphate	7.7	199.0002	10240033	C00279	HMDB01321	erythrose-4-phosphate	m67
Fructose-6-phosphate	8.2	259.0213	103823557		HMDB00124	hexose monophosphate	m68
Hexose	1.8	179.055	103825436	C00031	HMDB00122	fructose/glucose/galactose	m69
hexose diphosphate	11.7	338.9877	10299722		HMDB01058	hexose diphosphate	m70
fumarate/maleate	7.93	115.0026	10299610	C00122	HMDB00134	fumarate/maleate	m71
GDP	12.8	442.016	103022903	C00035	HMDB01201	GDP	m72
Glucuronic acid	5.4	193.0343	10299584		HMDB00127	glucuronate	m73
Glutathione	9.2	611.1436	103142711		HMDB03337	glutathione oxidized	m74
GMP	9.8	362.0496	103059065	C00144	HMDB01397	GMP	m75
Guanosine	3	282.0833	10318628	C00387	HMDB00133	guanosine	m76
Hippuric acid	4.3	178.0499	103167311	C01586	HMDB00714	hippurate	m77
Hypoxanthine	3.3	135.0301	103503976	C00262	HMDB00157	hypoxanthine	m78
IMP	10.2	347.0387	104318235	C00130	HMDB00175	IMP	m79
Inosine	3.4	267.0724	10318627	C00294	HMDB00195	inosine	m80
Kynurenine	3.2	207.0764	103158284	C00328	HMDB00684	kynurenine	m81
Lactic acid	4.3	89.0233	103304458	C00186	HMDB00190	lactate	m82
Lactose	2.27	341.1078	10220749		HMDB00186	lactose	m83
Malic acid	8	133.0131	10318483	C00149	HMDB00156	malate	m84
NADP+	10.3	742.0671	103023872	C00006	HMDB00217	NADP	m85
Orotic acid	5	155.0087	103059174	C00295	HMDB00226	orotate	m86
Oxalic acid	8.4	88.9869	103393333	C00209	HMDB02329	oxalate	m87
Pantothenic acid	4.25	218.1023	103831574		HMDB00210	pantothenate	m88
Phosphoenolpyruvic acid	11	166.974	104251378	C00074	HMDB00263	PEP	m89
phosphotyrosine	9.3	260.0319	103201939	C06501	HMDB06049	phosphotyrosine	m90
Propionic acid	4.25	73.0284	103176199	C00163	HMDB00237	propionate	m91
Quinolinic acid	8.5	166.0135	103193195	C03722	HMDB00232	quinolinate	m92
pentose monophosphate	8.2	229.0108	10298228	C00117	HMDB01548	pentose monophosphate	m93
Sorbitol	1.8	181.0707	103645654	C00794	HMDB00247	sorbitol	m94
Succinic acid	7.87	117.0182	103024111	C00042	HMDB00254	succinate	m95
Methylmalonic acid	8.1	117.0182	102851731	C02170	HMDB00202	methylmalonate	m96
Sucrose	2.3	341.1078	103557064	C00089	HMDB00258	sucrose	m97
Thymine	1.3	125.0346	103263715	C00178	HMDB00262	thymine	m98
UMP	8.7	323.0275	103146450	C00105	HMDB00288	UMP	m99
UDP	11.3	402.9938	103059208	C00015	HMDB00295	UDP	m100
UDP-glucose	8.3	565.0466	126523136		HMDB00286	UDP-galactose/UDP-glucose	m101
UDP-glucuronic acid	10.75	579.0259	103516229	C00167	HMDB00935	UDP-glucuronate	m102
Uracil	1.5	111.0189	102851504	C00106	HMDB00300	uracil	m103
Uric acid	5.7	167.02	103023909	C00366	HMDB00289	urate	m104
Uridine	1.7	243.0612	103313732	C00299	HMDB00296	uridine	m105
Xanthine	5.4	151.0251	103503924	C00385	HMDB00292	xanthine	m106
Cholic acid	4.4	407.2792	103051112	C00695	HMDB00619	cholate	m107
Glycocholic Acid	4.3	464.3007	126523032		HMDB00138	glycocholate	m108
Taurocholic acid	4	514.2833	126522968		HMDB00036	taurocholate	m109
glycodeoxycholate/glycochenodeoxycholate	4.1	448.3057	126523434		HMDB00631	glycodeoxycholate/glycochenodeoxycholate	m110
taurodeoxycholate/taurochenodeoxycholate	3.8	498.2884	103579024		HMDB00896	taurodeoxycholate/taurochenodeoxycholate	m111
Indoxyl sulfate	4.5	212.0012	103852283		HMDB00682	indoxylsulfate	m112
3-Indolepropionic acid	4.8	188.0706	100607		HMDB02302	indole-3-propionate	m113
Phosphocreatine	7.6	210.0274	103843944	C02305	HMDB01511	phosphocreatine	m114
3-methyladipate/pimelate	7.7	159.0652	114828295		HMDB00555	3-methyladipate/pimelate	m115
6-Phosphogluconic acid	10.1	275.0163	10224830	C00345	HMDB01316	6-phosphogluconate	m116
Alpha-hydoxy butyric acid	4	103.039	103701663		HMDB00008	alpha-hydroxybutyrate	m117
beta-hydroxybutyric acid	4.2	103.039	10225205	C01089	HMDB00011	beta-hydroxybutyrate	m118
2-hydroxyglutaric acid	7.79	147.0288	10298496	C03196	HMDB00694	2-hydroxyglutarate	m119
Myo-inositol	2.5	179.055	104243012	C00137	HMDB00211	inositol	m120
mevalonate 5-phosphate	10.2	227.0315	104620414	C01107	HMDB01343	mevalonate 5-phosphate	m121
4-Hydroxybenzaldehyde	2.6	121.0284	103176078	C00633	HMDB11718	4-hydroxybenzaldehyde	m122
METABOLITES_END
#END