#METABOLOMICS WORKBENCH jravilap_20171002_140622 DATATRACK_ID:1248 STUDY_ID:ST000879 ANALYSIS_ID:AN001429 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               	Shimadzu Nexera X2
CH:COLUMN_NAME                   	Waters Atlantis HILIC (150 x 2 mm)
CH:SOLVENT_A                     	10 mM ammonium formate and 0.1% formic acid in water
CH:SOLVENT_B                     	acetonitrile with 0.1% formic acid
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:OPERATOR_NAME                 	Courtney Dennis
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Thermo Q Exactive Plus Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_RESULTS_FILE               	ST000879_AN001429_Results.txt	UNITS:Peak area
#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
phenylalanine-d8	332179	357260	365682	364645	356414	370034	380561	351104	348761	349588	356471	359398	343917	366105	366870	384868	349827	340742	357552	373301	335957	346969	317971	284013	334142	371221	317737	358391	371656	343743		354958	368661	347636	350889	354737	358332	355179	373989	333498	318833	328130	339158	374583	328053	324028	337205
valine-d8	100861	100162	102878	97912	102188	105445	102219	92750	107306	103485	101894	100458	105873	106174	100783	111059	107059	104212	112041	105331	105208	112710	105534	109960	106715	103129	107475	116082	110806	108518		90972	103899	106992	102518	109308	113535	103741	104944	104687	100812	106028	107276	104809	103350	108630	114723
1-Methylhistamine	4346461	6769855	12079768	18299246	6809496	8380261	37272954	12663559	16909410	10832515	10586470	18578922	9861551	68886176	82045660	8461293	1995766	4522560	4895448	6247754	13826196	6692330	6330854	5555823	3077347	11912280	3097295	16404627	11773322	3663336		35260896	22896634	4009981	8177885	4448942	6804849	136550783	82689917	5252388	56388498	13175863	4698004	44938524	19561500	6630893	5180862
1-methyl nicotinamide	12350725	30494446	19096651	8781298	26983440	13137956	5782487	7036066	28753292	11353046	7846817	11313366	15064835	43224188	53912373	27522922	19126061	22165992	23097476	7449194	5264004	10873716	12828045	12188807	2392706	8630750	12997830	19756139	16659840	18766477		15577224	44224314	15162090	16377867	12956753	21658414	36298578	36500537	14222001	34972491	25779812	38528355	26064964	41268803	17708641	33083812
Deoxycytidine	2118752	1516026	2347897	1999761	2374455	2777259	2815630	2390578	2447885	2499393	3746713	1798554	1944353	2674476	2976970	2450366	1467391	1320386	1460253	2609474	3151528	3067379	2582963	3159818	2505892	2853514	2013565	5042291	3280305	2616025		2031641	4123041	1358651	2480253	2789269	3714058	7293102	6395680	2616443	3202010	1779303	2727279	4336800	5062464	2626515	2496352
3-Hydroxyanthranilic acid	55541	121291		70607	489534	220590		69362	43998		54577	47464	130901			229073	155910	529479	151069	193781					400622		508319	267575	574892							315809				323803							
S-Adenosylhomocysteine	395396	2098408	754824	964820	208061	416681		402406	1077164	421314	42462	559994	809820		131230	2059791	1910826	3041525	2974371	256711		2733298	66940	2668656	2733665	667511	2085148	1463822	1448715	1494097			1048020	1555438	100225	619215	665547	77182	50768	551410	31401		783326	37235	2171212	1473700	2788068
5-amino-levulinic acid	32103122	29340756	23119456	14246284	30373377	16242718	25598194	19095440	21080510	31613934	64729089	19448497	24722222	14321483	18334252	23575227	21644330	27948208	32604934	10462240	12242785	11686777	9830010	12093725	21838292	11447541	14936922	23030023	21946897	14241567		13639964	18442106	19998923	19564232	9480750	14830538	7164994	8318024	7900574	9150785	7685167	8617280	8305178	11080686	7666110	10258837
5-Hydroxy-L-tryptophan	467777	1338580	10509235	10253919	915897	405429	31156975	5138574	17543993	724233	8337392	9307488	4277051	70616626	82077290	216593	787802	1353876	2052349	4006624	12479566	2539288	1235513	731668	50354	16772202	454824	176281	119875	1359173		38214815	32789342	1141699	7123695	1231459	766630	21127485	19188598	1817275	45293172	3224624	351857	33835402	12016988	2599634	119581
Acetylcholine	237029874	320205434	227295069	97373782	98307476	100704197	178513355	87664961	132544248	109490731	115932308	93885629	108960644	125049181	159283532	299024619	286533788	317558902	391194775	124765818	151079135	180069961	155508418	130961779	133895577	140063927	134750023	164008331	152944370	131982721		290778969	367321488	366110606	403459092	161636877	166625699	186775093	165569072	104904442	154938208	130576701	108237127	189857943	193915745	127723441	135644871
N-acetylglycine	269934	898655	153764	169364	763491	610862	713717	516057	1010986	849526	987029	237587	598527	282142	640322	129083	307831	166598	189774	77874		170205	202409	79894	70958	206101	143198	75424	162524	133357		96733	103953	286813	124109	238247	305503	47020	131530	103948	79991	140400	210266		38557	177134	301397
Adenosine	4115741	8483509	5332873	2084330	2295747	2677111	11235402	1651684	24940349	10508656	820497	2532596	4553039	26081422	39463577	3241310	1773944	2183380	2494028	693428	7578833	13195989	16907916	11564538	3791371	6054827	3029396	3464833	2212758	4218355		3567952	14913297	2307590	29033629	1449509	2041976	15568729	12654289	790151	8513451	5963088	4648755	16968835	18356504	2409774	2673018
Dimethylarginine	94324980	87819592	73414299	60377147	110417410	92082484	89166392	66813710	99208723	85732548	82798168	68723796	102118082	76592128	78330468	99914257	69377717	92650980	96316637	73821257	74882313	85185858	90512212	93297191	102106569	83645018	98712397	135237306	88637196	107242974		59649458	113767231	79834258	100795365	92406960	105959460	63376485	75825577	76818067	80604679	72107194	86801733	80288185	117937944	79926252	88201367
Alanine	73563321	74875196	46532397	52209582	196909938	60450151	77995965	49598295	70059697	54666908	86126616	69363555	88439229	89987438	84186191	80578446	71239186	101358299	109504428	67367784	109458947	102796854	94079055	164072119	129694061	112294145	104045070	225769498	102734489	90996064		57318413	107065550	78537372	87073517	62810145	124114510	107103977	88315913	68988215	106007512	76776754	76826657	105153631	144414051	71533812	83423602
Allantoin	1732329	1491264	1333245	1011974	2529110	1344041	1565195	1191339	1340407	1280054	1403625	888494	1213462	986178	1202681	1619542	1356768	1476896	1395627	984990	771853	1146649	1181828	872700	1128748	968090	1203722	2347872	2121526	1050717		1367244	1140950	1145062	1417601	1696843	1321185	818455	805416	1570023	919778	754562	1001598	1188532	684974	1006774	1010214
sn-glycero-3-phosphocholine	178006109	175077719	220620854	204755211	141298853	220428288	451304115	229394775	166252838	152424513	146485221	216920920	182552161	803467911	923766908	267602404	252297190	255973883	284629736	366738036	1216821605	377896430	507000057	469117930	269353241	448299616	241371271	318409595	215217429	253743521		674125542	495036515	231192727	442150220	398551596	257623002	2461557971	1822652892	364625435	1075856494	1160896862	434706333	1575610390	441995890	452866227	653805248
Aminoisobutyric acid	1444263	1772805	1332398	1347675	2066575	1265585	1935615	1315872	1336738	1069907	1748318	1784312	1907355	4090421	2297853	1540915	14038	11814	2354538	1859356	1901922	14779	1588046	71814	91553	11132	1732648	2565856	2731081	27777		11723	47440	25346	20226	13642	1903580	2114890	1883269	14241	104323	96532	2422701	52467	1853181	14682	2326235
Anserine	1869907	1887969	1992217	1809935	2408792	2087401	3090299	2063990	2309886	1827522	1621291	1738340	2202267	3789188	4388601	767864	807099	731647	723798	562863	659396	964271	748135	722339	1163858	1815055	802292	5043670	4150317	869783		1081773	3646008	598785	850903	883528	949611	3279348	4067872	732096	2752259	640144	793768	3656110	1826095	664965	1083071
2-Aminobenzoic acid	233375	230908	278117	334912	438461	314675	367933	68703	48263	149068	259330	371429	219745	441644	794690	367449	209825	182161	396019	361549	744448	595711	461424	477867	538902	348796	359046	547112	565310	455464		465782	560435	264712	410644	410065	628057	1046530	493994	328854	705412	909523	280557	1089643	744587	486658	485433
Arginine	7112371	4311176	3480123	2726960	5281788	4095887	225435	2712559	4828772	2863045	1960567	2900713	5754662	135647	67366	5452993	3122091	6010911	5997056	3720065	92268	3774606	1436440	6582399	6624783	3451324	5847924	7453810	4139659	5527288		67606	4620633	3181816	240787	4230137	5898619	72391	119358	3465995	204192	46496	3636009	113442	3859894	3974041	5381027
Asparagine	10691243	7043886	3856700	4332750	20216962	8404037	7715923	4895087	15916310	10795338	13644395	7965325	16578094	8181946	7184957	7462005	6758029	11105196	12371001	6548978	11541854	12486463	14420820	22718686	18754408	8362163	16534053	21555933	9462338	14573091		3343436	9747409	8642326	8037118	9905299	14617506	7354018	6305035	7715073	8549945	9384185	9285689	7362158	12879194	8450227	15040324
Betaine	31984693	39093009	29895469	16570908	34129243	20313453	17650083	19268592	24750884	19846746	25647459	19611672	24439800	18826956	28106563	35026600	32929738	37010660	40766068	13127723	17649367	20481103	26446407	17696317	13967001	17100353	22063593	28177984	22412051	18044771		19899377	30393496	27247378	32666998	17178144	27307727	19620430	21302756	17861501	24016914	18294411	18092762	19886495	35312472	18707212	21584883
Carnitine	47996447	35784913	34039215	21103253	19429265	20169784	28683316	18626385	24049403	21223140	18172652	20498923	26433876	28399807	26922762	51772325	53456392	50891302	59800920	28577837	39032919	34691393	31830936	36940726	32261802	29810502	32146027	32157334	27890988	27259035		36705286	46586043	45156494	47036941	22948588	22785334	38483565	31166797	22037283	32638282	28675116	13421316	36180319	33114178	21503245	22150528
CAR(2:0)	75432982	85784346	65482437	33479910	25491345	35482675	42146299	29400458	37501067	39407464	27495500	29473514	32548297	36414329	36166163	76699613	85789070	71074058	90123119	35800688	41396284	51467679	41320902	42045087	35188725	35802554	42762009	46359271	35578870	35291424		61749873	84565560	72052894	67898767	50135705	51418830	51012139	46450391	34259608	51207342	36318571	42239028	46552026	40722018	45270555	41505831
CAR(3:0)	4057200	2325079	2117540	1444507	445600	973791	1985856	754403	1315233	1103290	570035	1226162	1578818	2143223	2430637	5878941	4394825	5555941	6099175	2168925	3776654	4152419	2294106	4469887	4524363	1907142	2192787	5168998	2851729	1755599		3799889	2860284	4144605	3149730	1512085	1495813	3110096	1275410	1808280	2489183	3195979	1221117	3455570	2840359	2738573	1817995
CAR(DC3:0)	181841	214015	242906	131651	146483	124939	221969	100936	95736	142433	165150	127076	154548	337353	319434	213800	210057	154593	207843	100828	283997	232028	173799	144201	124909	399154	115835	415253	201840	172905		531693	1265985	179481	331904	153683	260308	1022362	894866	106599	728166	229346	141310	780515	454951	154471	169955
C3-DC-CH3 carnitine	36378	33832	55828	55674	26245	30445	94496	33549	39519	38617	29230	43427	37897	219381	127449	66748	32733	35157	55819	33029	103264	117268	57205	60148	40056	299274	28418	102705	52095	44594		215952	669645	39492	79004	30150	83832	728896	620676	25074	728763	57414	55766	495214	273649	59861	50143
CAR(4:0)	13097525	8431539	5295394	2568762	1135525	3395745	2728372	1845182	2778173	2429291	483257	2454848	3208664	3307403	2636894	8709207	7758290	10776349	24815811	2161517	3201097	2877551	1938569	5047811	2924869	2018239	2852357	2720441	2751034	3615148		8639398	4971831	7507808	6646950	3096205	1479780	3114102	1945322	1840354	2201714	2215964	1652518	3075474	2753487	3498444	2294013
CAR(4:0(OH))	726215	1983202	895525	580640	326536	606746	805853	407600	593905	593835	353331	439215	488491	1159515	848144	795503	817843	545168	782514	398610	542575	715318	521180	525565	509590	912112	487958	716104	458008	506918		1005482	2563279	784377	855686	726657	1211464	1806811	1772643	410227	1724660	711628	1477253	1518014	1653025	917211	1076344
CAR(5:0)	418275	278597	288079	150899	83400	118233	206904	100888	121444	120515	65132	138317	178768	230741	232005	1159253	648736	1136348	1489188	507709	828954	469117	418772	985805	884616	528409	637585	1079340	716588	602137		722739	679744	690060	680622	316315	311671	644511	391253	325775	476261	483134	464430	614833	494981	428891	277359
CAR(5:1)	671654	554627	641012	588687	371304	467043	771777	354066	444892	318805	357645	300895	391362	540272	342257	1096752	802510	1138263	1213362	802684	1004397	822622	542213	1042680	1361516	984152	895734	1889691	1178638	730525		1600943	1633000	1065369	810196	637684	870083	1468313	1095092	668827	1313636	804520	905105	1248908	704575	851841	502807
CAR(6:0)	1226216	1068548	494685	276999	103845	342564	310920	195352	275643	285745	102842	230648	267052	353436	247385	540430	596421	699022	2636338	155991	174837	177596	123749	237656	163479	157605	151833	118718	170331	224226		853253	436082	518562	601373	244569	159055	211500	172322	131443	167813	143331	219061	224676	183365	234324	161228
CAR(7:0)	26542	30716	10063	4936		3507	5168	234	3897	3228		3558	4663	9695	6863	18861	17553	19542	65966		3540	4100	505	20816	2017	1011	1672	2753	393	7814		15236	13398	11100	16156	1766		4272	184		1388	768	382	8013	5577	2661	1760
CAR(9:0)	179567	225102	111550	59219	2311	56442	68559	8837	20699	24439	2464	20343	22593	128364	53205	147612	135560	125522	334373	17669	7881	35516	5804	33947	33499	12680	9191	10213	13817	23557		208351	182845	95064	97617	33321	11032	51524	23339	9018	28807	6870	23514	58352	42980	20873	38086
CAR(10:0)	27931	66225	51105	33779	12566	37325	43640	30330	27838	34245	15938	22751	18809	38282	23361	30710	32826	13011	28947	18928	16117	28806	14724	8647	22178	17953	12630	12229	22793	16513		42068	63054	30794	19372	26496	19734	20998	18678	12186	31935	16281	37128	31836	47444	33140	32028
CAR(10:2)	127815	238102	355884	187502	79031	172544	217510	167338	141119	201575	106667	128128	178058	129656	101567	276943	231095	129926	187678	243391	232874	203516	190545	137050	236072	140461	160713	130062	198085	228706		295314	334225	232393	153569	213996	97313	202115	192842	150699	225883	201405	188437	219442	139522	238037	352617
CAR(12:0)	43984	80743	131681	53730	30524	65454	70274	55648	60337	62671	42863	39961	39951	47654	32700	72527	71435	27329	37121	49187	36564	61558	40993	21934	48896	36078	38083	36216	50662	44151		74691	157673	67389	41888	73140	59800	40537	54210	45370	70255	37118	129264	63885	71690	93898	111925
CAR(12:1)	22839	47491	68574	27044	18177	36161	41553	32132	32919	35312	21338	20155	21807	26890	15115	33315	33542	10805	13068	22676	13112	26372	17672	6983	21395	13880	13854	14380	25365	15776		33737	99725	33001	13986	33276	26729	11581	18402	18978	26831	12150	56533	25468	36889	45756	64211
CAR(14:0)	106939	175481	229197	128213	93115	150131	157922	141729	145208	139218	142586	102520	107844	115870	84951	162763	148769	62505	71385	92364	71926	111128	84971	47084	91279	85031	81452	75368	99805	96604		163509	272627	145003	101937	148484	162658	95872	126577	100643	168337	84969	294487	143218	146758	188923	212643
CAR(14:1)	4035289	7434426	11303694	5102981	3259452	6452468	7531385	5765916	5678651	6716652	4442468	4087708	4080865	4737860	3137416	7183354	6734485	2152649	2555768	5163303	3633927	5683028	4125702	1752016	5009759	3430412	3528649	3390269	5875912	3993539		6280428	12409070	5702232	3071486	6530478	5902411	3290979	4409682	4628713	5385671	3087301	11643501	5597834	5698156	8907274	10023028
CAR(14:2)	1741133	3291817	5804931	2622490	1346838	3031628	4319123	3095552	2898222	3561421	2424850	1967836	2012856	2212664	1632980	2873753	2670578	1058514	1209322	2297333	1605949	2326672	1710983	1030770	2410333	1442744	1655332	1634207	2540704	1892630		2526912	5902266	2424013	1218556	2923611	2415542	1209522	1628026	2069234	2384740	1566561	4441000	2444792	2445147	3575662	5862958
CAR(16:0)	174729	351081	424564	302154	250373	327420	378445	357612	326568	337735	438415	306550	269652	252306	268168	229599	202580	116141	91267	174287	129121	178617	157373	60159	152567	203710	145658	111464	175198	180821		248144	377457	195063	178773	207605	298841	185721	251604	155203	249300	149044	453195	240439	280501	231072	309000
CAR(16:0(OH))	3212	12055	7610	7021	8976	8698	10923	6696	7928	6079	8949	5523	8813	7699	6315	6690	5434	2601	1519	3724	5345	5884	3557	733	3494	5273	3821	3320	3481	3927		9982	20265	5861	4765	6925	12427	9681	11554	3599	15460	4996	16746	9114	11654	9744	12181
CAR(18:0)	53189	88966	126142	111236	95281	137333	198176	102208	109201	122491	165104	97788	115498	108856	140314	58003	69496	57723	56251	114864	108942	129343	145911	109178	132792	125063	149849	114254	117516	153070		72742	118958	67055	64031	128841	170080	124192	151454	106350	163278	134234	204513	145977	167315	146519	198277
CAR(18:1)	191771	455179	478289	377531	265484	422360	452737	436962	401750	421892	437610	308342	311966	322454	312114	228147	217048	82220	85579	207132	162191	294881	257920	119794	238033	215441	233259	175988	250126	280490		214337	427132	210373	134935	333021	436022	236263	305561	226781	341652	215394	613099	313186	462830	437410	463015
CAR(18:1(OH))	269043	762192	688370	538182	588941	581791	950966	563507	559272	507575	659403	469209	455482	599617	415809	469585	377020	118561	75172	278729	338346	657403	312856	117250	312323	426423	286325	325367	387601	346700		514813	1052629	357652	204774	518110	1010909	705381	957580	333433	897465	350949	1262146	770997	899724	794497	821340
CAR(18:2)	43129	146321	160942	124065	76105	124450	143116	141972	97979	120596	147281	101882	76618	104073	85754	64456	80064	21086	21655	56000	42441	79911	52886	12987	75299	67628	50405	43435	92438	68133		87852	167620	56686	34755	91131	118681	45799	92307	63005	92395	41032	218870	99479	167922	118859	133269
CAR(20:4)	21009	26089	5923	7522	6534	10085		4894	7640		20225	535406	16850	5753	29239			17206	5942	27435		129253		5406	5409	113261			6046	4843			48968	366283	3927			354746	74234		499903	5366		6294	115208	105874	6004
Carnosine	388183	283884	323142	251704	363997	353432	460120	280175	473778	341939	245590	261564	516731	536296	654366	108595	121222	128761	96836	63440	73556	124037	130901	145644	198687	175034	103127	868120	719665	120523		78811	399704	59003	78594	126633	133016	322033	313701	68828	310487	71022	77617	330275	268517	106395	203631
Choline	8045391	22652844	12858590	9302635	14195219	11373226	13154293	10554074	16895033	11419793	8628452	10646124	15103102	15244977	20791048	10651710	14108857	10461870	14407165	8068525	13194768	21431635	22904725	8960208	12159563	12188294	17648305	12883752	11018413	12190121		9335299	19638596	12746193	16507055	12681610	18117611	20498375	18343485	10296777	20958050	13242726	15481227	26206247	28355677	13433451	20796141
Citrulline	908210	539852	271431	188721	995917	591457	415685	239815	1078565	467969	205181	266432	1079360	599071	382923	668550	288428	754418	836777	304250	458237	367846	704433	1105831	715755	253404	794644	1174289	430291	894537		201498	469307	322072	427035	438197	786337	342021	265815	293829	349965	449842	438095	376963	542487	388004	544941
Cotinine	42704	16286	41427	40782	32996	29875	69117	29904	22267	40672	25232	32841	37045	30137	26978	103363	89883	34603	52948	46043	43234	42227	24991	66543	53491	79230	65139	21904	32111	60287		60213	53616	211950	56685	23876	39181	48739	57362	39694	63778	43960	60473	42850	35732	44720	40856
Creatine	15819751	13555593	12180498	7929570	18673181	14230978	18986439	8133651	16286476	12652930	7813720	9739593	17260986	25101918	17855911	13957985	8428810	12051379	16074501	8194897	12267016	12334196	14598334	19501761	16169223	18970519	16134459	23756157	13208537	14451952		14703457	32079795	9566019	12847696	7481578	14215609	28881095	27169368	7002720	25543147	8089982	9779773	22333205	18924827	7590858	10603011
Creatinine	1179003	1028363	1119144	899783	1134364	881563	1162729	935855	826221	897128	867987	800357	888650	1044476	1087650	1170707	1004423	1134941	1204853	679324	623672	843382	653789	560979	932414	777216	702793	1177832	1246182	877015		1176128	1772144	1105129	1261928	888031	1203032	1519953	1103454	921565	1079154	658674	822856	1288445	1407031	853026	857087
Cytosine	27269126	20658231	29145830	24378348	29072052	29992065	32073026	30794846	28853988	28290660	46947901	21315848	24960936	31945172	35548309	28329305	20039278	17415100	19706363	27733805	40959098	34753646	29783171	33457135	31111848	36410041	26118522	51070657	36118877	32520998		27054318	49666544	17923169	32411425	35507791	43448592	77642679	70293051	30030810	38760074	23609762	32591347	48246201	53014791	29845117	27959189
Dimethylglycine	154892962	142250443	107708449	40677031	127946661	85835087	70307207	58797583	129738287	70748699	39606389	43071028	126494126	73821980	119226184	232135285	185982550	253556918	321148401	79919033	126327743	126191084	186339424	145839065	114853445	103286343	218175678	175384215	174819816	179754586		96706838	160562004	132988188	208080245	88427532	169641222	88081868	102814399	108053266	95377149	90331786	132055104	104015562	162815497	88718211	136614068
Gamma-Aminobutyric acid	408901	574607	463689	294776	206821	358001	544552	294063	350066	283376	334261	181163	342188	2861650	1084656	1026843	876756	1093637	1161232	1314620	1042631	829469	862782	1200924	1508881	863942	831682	1180140	1189778	871096		1179658	1190774	1103247	1037394	1128465	829794	1625636	1265649	973942	1189845	1305143	865576	1223130	892167	970120	1105486
Glucose	2939489	2983765	1377043	877703	3372722	2552400	3902326	903709	4407884	1970785	1000576	1464686	4101658	2709090	2276935	1752285	2169049	1960373	3553380	952381	1539613	4056820	3491541	4891543	2120314	628862	3888543	2643228	1344721	2430588		411771	531344	3070470	2552751	3225812	4247840	729729	703274	1936271	1425209	1588954	369454	1253735	1410293	2928781	812988
Glutamic acid	77576	32373	32164	26270	23947	21622	93843	20005	39634	40820	40013	27877	44329	141205	114889	36945	42698	74182	60811	23404	177812	57816	76921	93129	105673	93207	54800	87277	42739	46646		93734	189643	57416	81963	42492	110916	200982	184131	51212	215517	120911	50486	170172	109894	52598	60526
Glutamine	5523626	4576951	2531683	1560277	5306405	2531375	2298517	1734616	4560887	6185542	4022252	2770724	4465097	2931553	3289191	2222179	2766376	2828381	3389042	1247120	2553628	2572442	3559377	3589688	3025092	2027820	3166254	4057637	1919741	2425739		1246255	3911709	2693021	3112032	2342595	3285752	2314599	2221104	2016112	2928890	2523500	2571266	2723634	3485550	2204398	3125189
Glycine	27379	23648	14563	9053	29208	18848	17366	11993	35257	25170	23448	12126	26718	20429	26020	21384	24915	23278	32276	10694	14151	21906	23676	21858	20087	16659	21377	22672	15611	16774		9891	24101	22660	21540	17173	25095	19476	18317	13674	19202	14783	15332	16184	31810	11444	24814
Histamine	3832771	6473275	52352667	39471168	1614583	8417295	22228204	12524859	7094791	32847813	2006153	14202149	23398819	33705803	27887722	14945647	1787418	1617024	1778988	1249092	3647575	65444167	18633132	2638822	2938711	29625263	925036	4106041	1098766	1204661		41191654	150420852	1838160	15617090	1078891	36673002	70395208	122009727	2989133	62235207	2606917	20190277	33282859	150017250	5241305	5306934
Histidine	1304825	815044	478896	459558	1309899	664286	700537	442069	1320850	806709	508176	558127	1073862	770521	710529	669484	556556	1018644	1146557	505039	994540	664219	1451867	1485394	1106585	606359	1219514	1255588	602711	934234		385383	887254	453590	999835	652786	1236438	609645	638461	480034	861014	993971	905274	872063	1133159	741577	1150500
Isoleucine	1102008	1155754	1159337	1148159	1577694	1085637	1071720	1027605	1118515	965868	1099553	1371512	1246412	1370574	1368237	1236700	844464	1173746	1260696	1220053	1504589	1578922	1485322	2467257	1811706	1775407	1587910	2021370	1546617	2048124		875898	1176539	1033441	1072776	1022359	1891323	1346276	1221706	1227077	1770630	1742993	1877617	1667167	1676763	1306358	1638873
Kynurenic acid	84717	73934	98743	53522	185278	94145	69645	54896	104454	64577	72143	52095	86996	69481	138643	182309	82117	102520	111514	57426	90175	129421	100513	201529	142349	80467	141010	432695	162981	201847		83222	143290	139766	178021	70626	142569	66358	35400	110954	121447	70320	60646	116895	118117	93419	93480
Leucine	1654039	1907737	1476884	1557011	2477762	1593562	1441828	1371064	1668999	1329392	1506919	1923642	1889863	2210861	2142231	2152953	1542862	2303055	2564383	1966811	2635176	2846023	2546361	3986136	3085874	2762888	2934171	3445643	2811578	3481790		1617164	2141398	1958382	2032488	1718708	3210465	2241164	2191191	2017938	3056244	2980837	3213578	2782069	3171079	2260830	2850131
Lysine	1864060	957833	649464	744654	2306312	1624560	1630650	821392	2562349	1447671	550686	925114	3092701	1544861	1143026	1139149	615107	1708020	1840250	1346235	2324334	1898137	3040940	5200643	3761612	1206276	3469716	4144116	1484142	2925278		336935	1159343	827195	1308004	1491346	2462244	1079849	969422	1116458	1492630	1937963	1594129	1244989	2004133	1583116	1962156
Methionine	595212	412516	497243	457389	691400	486608	589039	424369	360416	389818	365005	621558	556906	494149	393997	723431	510895	1963546	1081192	773474	776067	680009	583540	925165	1023606	680932	722402	1179649	947901	727006		621427	536714	650785	606009	505283	610180	465383	426055	540248	529937	589790	487034	571757	546631	573701	502334
Methionine sulfoxide	13980595	9097230	5670469	4755267	13785141	9756772	13422593	6165676	12456608	6365369	2247375	5531373	15581414	14539280	9049425	20056310	4796920	32073553	39280172	8080932	8212818	7018698	17204053	37307354	23285818	4705023	16352729	32630534	5414760	17661069		4115541	29584410	8571263	34705524	7534113	28568766	13124429	12704588	3489161	14080200	21089398	19180712	12021334	27074156	18927358	16418776
Ureidopropionic acid	856572	1025519	1872964	1301940	2335161	1497564	1643800	1088981	1853719	1215178	1372728	1243055	1756253	1658718	2697224	576493	523027	597850	871008	334943	960128	1335436	1556036	1156994	1233932	569975	1281004	1724139	1310192	1016638		435992	655601	399992	712740	451441	1623043	872627	673875	490534	1220299	798676	932144	1568149	2134465	813447	1137507
Niacinamide	1054866	1894007	2197508	1433367	1647649	744711	3317403	953676	1666919	1104797	1631068	1524350	1039413	5568994	7366610	2479154	2001480	2303973	2705569	885328	6288747	2855496	3152147	1624706	773974	3355040	1370264	2748562	1537736	1930863		5296721	6111553	1558405	3537431	1082080	3570551	16640518	13017037	1291351	8620304	6171801	3998598	8613042	6871623	1998514	2599947
NMMA	230774	144870	117290	70407	131352	109033	106098	79868	131523	119639	112503	102504	135741	94388	91344	191585	156257	288590	307903	96386	115032	124442	125984	136258	146435	103501	139868	175011	140084	127752		88181	152575	150952	193141	117291	120526	71334	74610	87366	92492	90044	99226	85137	128025	87349	101174
Ornithine	31030459	8369311	4543592	2545912	13288867	9079237	20166076	2955925	29892797	13352864	2804657	4068666	21757793	23727569	17808919	12652980	6292865	24264417	31614431	5033601	33877103	11454168	48937357	45895854	19350075	6213729	25425365	22050009	5301165	16598649		8188159	18759879	7290599	35149414	10272263	24077521	19959629	17658110	6356349	26712494	34094811	14295157	20719968	30686957	8653107	15638108
Phenylalanine	2018506	2115581	1893580	1887772	2280892	1994503	1917224	1711971	1748081	1686129	1641711	2065775	1936190	2387812	2395174	2252717	1628423	2024620	2192925	1751954	1956741	2015670	1940510	1994419	2068822	2144778	1841164	2246177	2220782	2213357		1885799	2137655	1706663	1902366	1549194	1968920	1819172	1686625	1673554	1983755	1869615	2105030	2561600	2583662	1919500	1928344
Choline phosphate	16267961	20892245	21950871	23927832	27441833	21491578	25943427	25996968	30381435	16883611	17080201	27039450	23250331	73390523	90690088	11940568	8883377	11644650	15229439	6600777	116341300	33684929	23689747	49860539	18732596	24912604	16591176	41056972	11701199	16987972		68178629	64645136	10292170	30293214	16981599	34326875	166802729	89542875	16393224	98944142	38773740	25475559	92050525	40568774	24557545	19821384
Phosphoethanolamine	319136	304682	347898	178788	412282	218613	672589	294005	615173	465119	270546	246366	544101	1708656	1408640	244091	203576	233212	339552	48990	627511	820658	794057	557858	303636	567062	461435	745031	198387	352745		446659	1781968	249884	551941	211199	1161377	2063736	2095367	217766	1928680	594517	565920	1297061	2415663	325052	514026
Pipecolic acid	178919	179299	148259	82383	147740	105927	108335	88698	127427	172408	162915	98997	115802	74353	97933	164124	134586	143020	175139	138616	140761	169679	188055	171224	188323	159311	179878	216928	188330	194393		99455	188996	147815	175221	165610	233546	120660	116244	132374	124031	135843	153924	153818	156545	134712	162506
Proline	4640676	3462401	3227770	3309568	9158554	3377823	4864844	2714923	3427219	3455162	4898829	5901686	5267910	4110030	3636865	4126024	2149278	4961868	5070774	4292062	6133165	4023629	5071014	9385258	7988495	6965528	6716377	11369046	5244643	6161621		2341715	3748009	2894811	2985892	2461520	4497089	4844828	4632089	2790564	4213882	4169250	3503751	4146613	6098363	3320037	2939597
Putrescine	2577994	1656580	2232730	1662745	2368838	2897024	2300237	1868351	3049811	3009478	1929136	1537295	3383260	3601264	2454518	1988708	1183346	1555588	1437421	1502528	1925837	1925337	1690409	2821153	2692226	1369269	1723293	3776057	2728987	1490708		1482056	2776898	1930332	1605399	2349230	3261513	2309272	2183986	1640615	4007234	2131442	1944963	2199326	2725395	2200027	2602298
Pyroglutamic acid	4235652	3464243	1940976	1184007	3900148	1838487	1700232	1308243	3337397	4623167	3012819	2069593	3277790	2110358	2421084	1607236	2037797	2091770	2464429	899442	1876146	1839422	2558561	2560370	2264483	1445166	2342816	2908258	1366803	1790647		924258	2915551	1879066	2235460	1692761	2414933	1607565	1577432	1391036	2028189	1760805	1792931	2013255	2470133	1505806	2128229
Sarcosine	98238	85721	80646	53995	118791	84360	111865	53233	98672	80373	54820	66070	100902	142727	105746	83539	53690	73448	93576	50226	75744	73999	83249	117185	99485	117113	95366	143288	80039	83572		91182	183401	56760	74152	44962	89145	165280	155533	42441	139873	47116	55643	131978	110056	44155	60774
Symmetric dimethyl-L-arginine	24662727	31592157	20504758	14632698	31380493	24259231	24952337	17967136	29853033	24461097	22262308	19091643	30138700	21943375	28404102	28647783	24527140	21736068	24629030	20073538	20608742	28896585	29733534	23183679	28942136	24660817	26680470	34819594	32261168	33090465		18854438	37105839	25881437	31729291	32403344	35204959	25406928	24158684	24286294	26133265	25569589	26760173	33287103	39644118	24877682	33195348
Serine	31734	16113	10580	9287	44560	19009	15662	10611	32225	25607	19976	18120	39735	16446	14382	22609	22840	33718	33702	15211	23298	26024	36102	43527	36698	20088	35441	42928	24939	32896		6657	19869	22097	20080	20682	33478	13844	15754	17401	15851	19554	18689	12828	30009	16695	30138
Serotonin	839725	1526216	8653779	9134686	1163368	904064	21427678	5004279	14645477	1236798	6950916	9111205	3685580	46680884	48974005	784052	555610	1513325	2275581	3956171	9552251	2471066	1438392	1122014	584534	12905368	836710	764095	810423	1626148		26036818	23499178	1542508	5714900	1423760	1085720	13945725	12750493	2015314	30202893	2894037	1002402	23030399	8576049	2660459	658436
Taurine	6690053	6059460	4999629	3968259	8424853	3810586	6344421	3923498	6978442	4871492	9086121	4841928	6508729	10957438	12284564	5271315	4660795	5705733	8222805	3161145	10092813	9253457	10793891	8964766	6969667	9163164	7048779	14286592	7184530	8088414		7377209	15129891	5877236	7366366	6868855	15267261	20292897	16917314	6305009	18613391	9764272	7712117	15833670	13908464	5910710	9036922
Thiamine	57150645	85220950	59719659	39500894	49768964	51350778	39216721	38145647	60119336	41028455	21819190	39675688	47054427	73049958	79273232	67105872	54432297	55910189	64485912	27479221	34109112	51581857	37680309	49691981	32302050	23493758	41038033	68188794	45982388	39375452		38481832	60521856	52335072	59187181	33654330	25816412	40976582	26227581	24950214	34505338	35570698	28525185	53130557	60992997	39754242	47621423
Threonine	187744	109437	109776	134376	325936	203874	178500	149585	198962	141830	88381	171772	241700	177471	112630	209220	173242	257351	263600	249289	293521	276255	280495	483792	450293	240381	366053	495767	335631	362671		106165	159584	165264	158826	245927	290328	154528	152356	245424	201284	240678	217619	148594	196593	219164	224380
Thymidine	9448621	7113297	10656059	7331866	7605610	9355093	11221896	8899075	7412007	8936989	12017624	7480384	8664697	6214633	6386754	3685147	2168929	2935506	2339968	4183151	1258381	2708804	2149211	2859174	2666152	2145250	2676909	4787498	4306011	2173111		2450130	2835433	2280608	1793669	2823383	2988716	1767324	3122888	3028513	1522149	1049135	3387202	1312602	3379009	2825003	1850242
Thyroxine	170644	73854	163814	83239	112128	109571	187813	69911	113752	93385	105297	87469	122483	107008	67781	236088	163842	179317	158094	77972	103940	78412	92724	130479	140567	40241	112630	122482	116261	98462		106209	162924	250524	147577	163107	102171	38910	34070	83158	83449	6306	48852	83180	106601	90822	141726
cis-3-hydroxyproline	32103122	29313635	23119456	14246284	30373377	16242718	25598194	19095440	21080510	31613934	64729089	19448497	24722222	14321483	18334252	23575227	21644330	27948208	32604934	10462240	12242785	11686777	9830010	12093725	21838292	11447541	14936922	23030023	21946897	14241567		13639964	18442106	19998923	19564232	9480750	14830538	7164994	8308531	7900574	9150785	7685167	8617280	8305178	11080686	7666110	10258837
Trimethylamine N-oxide	459169	248029	485054	165429	49933	238721	200656	11248	10502	10563	10796	92674	65723	43728	92482	305332	182887	447258	350620	53026	49408	80114	23246	47798	34624	27469	27406	54463	193668	29235		113951	162297	209063	200366	54700	47709	36536	27824	11391	10993	11201	10539	45962	38092	33927	25915
Tryptophan	2077720	1491265	1640767	1747079	1530338	2063013	1722695	1637722	1631855	1565307	1278328	1616849	1939838	1974767	1758787	2431749	1785856	2071094	2174888	2169625	2609915	2305692	2278043	2620495	2780028	2237092	2018273	2584768	2706629	2147823		2276656	1312021	2012268	1731931	1816036	1875248	1459312	1366177	2630479	1793548	2069322	1452079	2356049	1416250	2433176	1547696
Tyrosine	522830	351529	573848	499168	599522	685098	595576	441614	418182	514680	493766	606708	567542	731355	447358	743940	365162	602068	524212	904442	689749	910772	525955	1249204	1216414	694191	614203	1679880	1204901	742803		460487	390568	472151	377210	662542	597962	534635	394196	743136	630759	625679	658922	647778	626880	799339	577687
Valine	243145524	221316000	213002071	242683784	342135005	253484318	220661202	198988044	238220401	214934740	207651477	288596182	276544935	295197021	249016889	276054851	188421923	280233200	304910144	301801772	393545418	371367365	330439288	657847312	507261353	359631870	431116549	563449777	406567733	486824076		184831401	231570749	225986055	230545429	237929516	427593156	289350826	245831983	281638207	377000260	401208576	407293795	326336845	322606816	304410376	343615855
Xanthosine	114876	5086086	462841	771030	462666	439932	375465	485463	1621657	869614	238381	518291	1024655	2306143	5724336	1859488	1974706	677539	1436693	207850	667541	3452885	1511878	1300086	585686	694123	591634	542283	371420	698585		1139439	2698493	1241874	2198429	682698	640038	1499764	600338	455533	2305170	621160	390588	4361898	5546892	1423677	1486079
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	retention time	quantified m/z	PubChem ID	KEGG ID	HMDB ID	Study Metabolite Name	Study ID
phenylalanine-d8	6.64	174.1364			Internal Standard	phenylalanine-d8 (internal standard)	m280
valine-d8	7.36	126.1366			Internal Standard	valine-d8 (internal standard)	m281
1-Methylhistamine	9.87	126.1	103101425	C05127	HMDB00898	1-methylhistamine	m282
1-methyl nicotinamide	8.22	137.07	103129273	C02918	HMDB00699	1-methylnicotinamide	m283
Deoxycytidine	6.11	228.1	10317409	C00881	HMDB00014	2-deoxycytidine	m284
3-Hydroxyanthranilic acid	1.8	154.05	103131612	C00632	HMDB01476	3-hydroxyanthranilic acid	m285
S-Adenosylhomocysteine	8.06	385.13	10298220	C00021	HMDB00939	5-adenosylhomocysteine	m286
5-amino-levulinic acid	7.82	132.07	103182993	C00430	HMDB01149	5-aminolevulinic acid	m287
5-Hydroxy-L-tryptophan	6.12	221.09	103145428	C01017	HMDB00472	5-hydroxytryptophan	m288
Acetylcholine	8.89	146.12	103061050	C01996	HMDB00895	acetylcholine	m289
N-acetylglycine	4.63	118.05	103209017		HMDB00532	acetylglycine	m290
Adenosine	4.93	268.1	103059163	C00212	HMDB00050	adenosine	m291
Dimethylarginine	9.86	203.15	103067759	C03626	HMDB01539	ADMA	m292
Alanine	7.72	90.05	103059020	C00041	HMDB00161	alanine	m293
Allantoin	3.51	159.0512	10321113	C01551	HMDB00462	allantoin	m295
sn-glycero-3-phosphocholine	10.65	258.11	103067557		HMDB00086	alpha-glycerophosphocholine	m296
Aminoisobutyric acid	7.57	104.07	103120712	C03665	HMDB01906	aminoisobutyric acid	m297
Anserine	10.58	241.13	103601754	C01262	HMDB00194	anserine	m298
2-Aminobenzoic acid	1.78	138.05	103176227	C00108	HMDB01123	anthranilic acid	m299
Arginine	9.18	175.119	103059136	C00062	HMDB00517	arginine	m300
Asparagine	7.84	133.06	103059439	C00152	HMDB00168	asparagine	m301
Betaine	8.89	118.0865	103345809	C00719	HMDB00043	betaine	m302
Carnitine	8.79	162.1124	103585549	C15025	HMDB00062	carnitine	m303
CAR(2:0)	8.63	204.123	104293557		HMDB00201	C2 carnitine	m304
CAR(3:0)	8.26	218.1386	103124850	C03017	HMDB00824	C3 carnitine	m305
CAR(DC3:0)	9.33	248.11	126524351		HMDB02095	C3-DC carnitine	m306
C3-DC-CH3 carnitine	8.49	262.1284	126531166		HMDB13133	C3-DC-CH3 carnitine	m307
CAR(4:0)	7.94	232.1542	10298479	C02862	HMDB02013	C4 carnitine	m308
CAR(4:0(OH))	8.82	248.1491	126531160		HMDB13127	C4-OH carnitine	m309
CAR(5:0)	7.68	246.1698	114526391		HMDB00688	C5 carnitine	m310
CAR(5:1)	7.82	244.15	119740109		HMDB02366	C5:1 carnitine	m311
CAR(6:0)	7.44	260.1855	114526397		HMDB00705	C6 carnitine	m312
CAR(7:0)	7.3	274.201	114526488		HMDB13238	C7 carnitine	m313
CAR(9:0)	7.12	302.23	126531229		HMDB13288	C9 carnitine	m314
CAR(10:0)	7.02	316.248	126523452		HMDB00651	C10 carnitine	m315
CAR(10:2)	7.13	312.22	126531250		HMDB13325	C10:2 carnitine	m316
CAR(12:0)	6.84	344.2793	10256772		HMDB02250	C12 carnitine	m317
CAR(12:1)	6.86	342.2636	126531251		HMDB13326	C12:1 carnitine	m318
CAR(14:0)	6.7	372.3106	126525344		HMDB05066	C14 carnitine	m319
CAR(14:1)	6.91	370.3	119740108		HMDB02014	C14:1 carnitine	m320
CAR(14:2)	7	368.28	126531256		HMDB13331	C14:2 carnitine	m321
CAR(16:0)	6.59	400.3418	11533119	C02990	HMDB00222	C16 carnitine	m322
CAR(16:0(OH))	7	416.3368	126531262		HMDB13337	C16-OH carnitine	m323
CAR(18:0)	6.48	428.3732	114526403		HMDB00848	C18 carnitine	m324
CAR(18:1)	6.5	426.3574	126525343		HMDB05065	C18:1 carnitine	m325
CAR(18:1(OH))	6.92	442.35	126531264		HMDB13339	C18:1-OH carnitine	m326
CAR(18:2)	6.56	424.3417	114524024		HMDB06469	C18:2 carnitine	m327
CAR(20:4)	5.2	448.34				C20:4 carnitine	m328
Carnosine	9.83	227.11	10298255	C00386	HMDB00033	carnosine	m329
Choline	8.27	104.1073	103240245	C00114	HMDB00097	choline	m330
Citrulline	8.26	176.1029	103590387	C00327	HMDB00904	citrulline	m331
Cotinine	5.01	177.1022	103189391		HMDB01046	cotinine	m332
Creatine	8.22	132.0768	102851574	C00300	HMDB00064	creatine	m333
Creatinine	6.38	114.0665	103114987	C00791	HMDB00562	creatinine	m334
Cytosine	5.92	112.05	103179050	C00380	HMDB00630	cytosine	m335
Dimethylglycine	8.46	104.07	104222226	C01026	HMDB00092	dimethylglycine	m336
Gamma-Aminobutyric acid	7.47	104.07	102735	C00334	HMDB00112	GABA	m337
Glucose	4.43	163.06	103023828	C00267	HMDB03345	glucose	m338
Glutamic acid	7.48	148.0604	103059048	C00025	HMDB00148	glutamate	m339
Glutamine	7.93	147.0763	103059028	C00064	HMDB00641	glutamine	m340
Glycine	7.83	76.04	103022976	C00037	HMDB00123	glycine	m341
Histamine	9.37	112.09	103171935	C00388	HMDB00870	histamine	m342
Histidine	9.14	156.0768	103182080	C00135	HMDB00177	histidine	m343
Isoleucine	7.03	132.102	103059667	C00407	HMDB00172	isoleucine	m344
Kynurenic acid	5.13	190.0498	103235692	C01717	HMDB00715	kynurenic acid	m345
Leucine	6.9	132.102	103023962	C00123	HMDB00687	leucine	m346
Lysine	9.42	147.1127	103059399	C00047	HMDB00182	lysine	m347
Methionine	6.95	150.0583	103059281	C00073	HMDB00696	methionine	m348
Methionine sulfoxide	8.58	166.05	103115155		HMDB02005	methionine sulfoxide	m349
Ureidopropionic acid	4.04	133.0609	103187286	C02642	HMDB00026	N-carbamoyl-beta-alanine	m350
Niacinamide	3.71	123.0556	103326781	C00153	HMDB01406	niacinamide	m351
NMMA	9.41	189.1346			HMDB29416	NMMA	m352
Ornithine	9.41	133.1	103241659	C00077	HMDB00214	ornithine	m353
Phenylalanine	6.63	166.0862	103059644	C00079	HMDB00159	phenylalanine	m354
Choline phosphate	13.88	184.07	103059512	C00588	HMDB01565	phosphocholine	m355
Phosphoethanolamine	10.13	142.03	103061107	C00346	HMDB00224	phosphoethanolamine	m356
Pipecolic acid	7.93	130.0863	10298256	C00408	HMDB00716	pipecolic acid	m357
Proline	8.04	116.0709	10248984	C00148	HMDB00162	proline	m358
Putrescine	9.38	89.11	102851508	C00134	HMDB01414	putrescine	m359
Pyroglutamic acid	7.93	130.05	103524636	C01879	HMDB00267	pyroglutamic acid	m360
Sarcosine	8.22	90.0555	102851555	C00213	HMDB00271	sarcosine	m361
Symmetric dimethyl-L-arginine	9.75	203.15	103839531		HMDB03334	SDMA	m362
Serine	7.57	106.0502	103059495	C00065	HMDB00187	serine	m363
Serotonin	6.2	177.1	103165719	C00780	HMDB00259	serotonin	m364
Taurine	6.01	126.0221	103545120	C00245	HMDB00251	taurine	m365
Thiamine	9.64	265.11	103574063	C00378	HMDB00235	thiamine	m366
Threonine	7.49	120.0658	103023885	C00188	HMDB00167	threonine	m367
Thymidine	2.8	243.1	103240092	C00214	HMDB00273	thymidine	m368
Thyroxine	5.58	777.69	10321528	C01829	HMDB00248	thyroxine	m369
cis-3-hydroxyproline	7.8	132.07	100079	C01157	HMDB00725	trans-hydroxyproline	m370
Trimethylamine N-oxide	8.05	76.0763	104296894	C01104	HMDB00925	trimethylamine-N-oxide	m371
Tryptophan	6.4	205.097	103058907	C00078	HMDB00929	tryptophan	m372
Tyrosine	6.72	182.0812	103059560	C00082	HMDB00158	tyrosine	m373
Valine	7.33	118.09	103059097	C00183	HMDB00883	valine	m374
Xanthosine	4.28	285.0828	103564523	C01762	HMDB00299	xanthosine	m375
METABOLITES_END
#END