#METABOLOMICS WORKBENCH vanvlietphd_20241009_171020 DATATRACK_ID:5276 STUDY_ID:ST003546 ANALYSIS_ID:AN005825 PROJECT_ID:PR002182
VERSION             	1
CREATED_ON             	November 1, 2024, 10:06 am
#PROJECT
PR:PROJECT_TITLE                 	Linking Beef Nutrient Density to Feed Type and Soil Health in Grass-Fed vs.
PR:PROJECT_TITLE                 	Grain-Fed Systems
PR:PROJECT_SUMMARY               	This study analyzed the metabolomic profiles of Black Angus beef (longissimus
PR:PROJECT_SUMMARY               	dorsi) derived from two U.S. finishing systems: pasture-finished cattle from
PR:PROJECT_SUMMARY               	three Southern U.S. farms and grain-finished cattle from a single Midwest
PR:PROJECT_SUMMARY               	feedlot, with eight samples collected per finishing group (n=16). Pasture
PR:PROJECT_SUMMARY               	samples (n=13) were obtained from the three grass-fed farms, while total mixed
PR:PROJECT_SUMMARY               	ration (TMR) samples (n=4) were collected from the grain-fed feedlot. Four beef
PR:PROJECT_SUMMARY               	samples were collected from each of the three grass-fed farms and from the
PR:PROJECT_SUMMARY               	grain-fed feedlot, providing a comprehensive comparison of metabolomic
PR:PROJECT_SUMMARY               	differences influenced by distinct feed types and finishing systems.
PR:INSTITUTE                     	Utah State University
PR:DEPARTMENT                    	Department of Nutrition, Dietetics and Food Sciences
PR:LABORATORY                    	Center for Human Nutrition Studies
PR:LAST_NAME                     	Van Vliet
PR:FIRST_NAME                    	Stephan
PR:ADDRESS                       	8700, Old Main Hill Logan, Utah 84322
PR:EMAIL                         	stephan.vanvliet@usu.edu
PR:PHONE                         	435-797-5369
PR:FUNDING_SOURCE                	U.S. Department of Agriculture, under award number 2020-38640-31521 and
PR:FUNDING_SOURCE                	USDA-NIFA-AFRI Post-Doctoral Fellowship (2021-67034-35118)
#STUDY
ST:STUDY_TITLE                   	Improved Soil Health and Pasture Phytochemical Richness Underlies Improved Beef
ST:STUDY_TITLE                   	Nutrient Density in Southern US Grass-Finished Beef Systems
ST:STUDY_SUMMARY                 	With growing concerns about beef production's impact on health and environment,
ST:STUDY_SUMMARY                 	there is increasing interest in practices that may improve the
ST:STUDY_SUMMARY                 	soil-plant-animal-human health continuum. We compared three Southern US
ST:STUDY_SUMMARY                 	grass-fed beef systems to grain-fed control, examining effects on soil health in
ST:STUDY_SUMMARY                 	terms of physicochemical properties whereas feed and beef samples were tested
ST:STUDY_SUMMARY                 	for metabolomic profile using orbitrap mass spectrometer. Pasturelands displayed
ST:STUDY_SUMMARY                 	healthier soils compared to paired feedcrop lands, showing 1.4-fold more organic
ST:STUDY_SUMMARY                 	matter and 1.7 to 3.0-fold higher potassium, phosphorus, calcium, and zinc
ST:STUDY_SUMMARY                 	levels (all, p<0.05). Of 784 compounds analyzed, 165 differed between grass-fed
ST:STUDY_SUMMARY                 	and grain-fed beef (all, p<0.05). Grass-fed beef had 3.1-fold higher
ST:STUDY_SUMMARY                 	phytochemical antioxidants, tied to 118.2-fold higher precursor levels in
ST:STUDY_SUMMARY                 	pasture samples compared to total mixed rations (p<0.05). This resulted in
ST:STUDY_SUMMARY                 	reduced oxidative stress in grass-fed animals, with 0.35- and 0.37-fold lower
ST:STUDY_SUMMARY                 	levels of homocysteine and 4-hydroxynonenal glutathione, respectively (both,
ST:STUDY_SUMMARY                 	p<0.05). Findings highlight potential linked benefits across the
ST:STUDY_SUMMARY                 	soil-plant-animal-human nutrition continuum in beef production.
ST:INSTITUTE                     	Utah State University
ST:DEPARTMENT                    	Department of Nutrition, Dietetics and Food Sciences
ST:LABORATORY                    	Center for Human Nutrition Studies
ST:LAST_NAME                     	Van Vliet
ST:FIRST_NAME                    	Stephan
ST:ADDRESS                       	8700, Old Main Hill Logan, Utah 84322
ST:EMAIL                         	stephan.vanvliet@usu.edu
ST:PHONE                         	435-797-5369
ST:NUM_GROUPS                    	2
ST:TOTAL_SUBJECTS                	16
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Bos taurus
SU:TAXONOMY_ID                   	9913
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	BLP #1	Sample source:Beef Feed | Feed:Grass	
SUBJECT_SAMPLE_FACTORS           	-	BLP #2	Sample source:Beef Feed | Feed:Grass	
SUBJECT_SAMPLE_FACTORS           	-	BLP #3	Sample source:Beef Feed | Feed:Grass	
SUBJECT_SAMPLE_FACTORS           	-	SBR #1	Sample source:Beef Feed | Feed:Grass	
SUBJECT_SAMPLE_FACTORS           	-	SBR #2	Sample source:Beef Feed | Feed:Grass	
SUBJECT_SAMPLE_FACTORS           	-	SBR #3	Sample source:Beef Feed | Feed:Grass	
SUBJECT_SAMPLE_FACTORS           	-	SBR #4	Sample source:Beef Feed | Feed:Grass	
SUBJECT_SAMPLE_FACTORS           	-	SBR #5	Sample source:Beef Feed | Feed:Grass	
SUBJECT_SAMPLE_FACTORS           	-	SPH #1	Sample source:Beef Feed | Feed:Grass	
SUBJECT_SAMPLE_FACTORS           	-	SPH #2	Sample source:Beef Feed | Feed:Grass	
SUBJECT_SAMPLE_FACTORS           	-	SPH #3	Sample source:Beef Feed | Feed:Grass	
SUBJECT_SAMPLE_FACTORS           	-	SPH #4	Sample source:Beef Feed | Feed:Grass	
SUBJECT_SAMPLE_FACTORS           	-	SPH #5	Sample source:Beef Feed | Feed:Grass	
SUBJECT_SAMPLE_FACTORS           	-	Midwest TMR #1	Sample source:Beef Feed | Feed:Grain	
SUBJECT_SAMPLE_FACTORS           	-	Midwest TMR #2	Sample source:Beef Feed | Feed:Grain	
SUBJECT_SAMPLE_FACTORS           	-	Midwest TMR #3	Sample source:Beef Feed | Feed:Grain	
SUBJECT_SAMPLE_FACTORS           	-	Midwest TMR #4	Sample source:Beef Feed | Feed:Grain	
SUBJECT_SAMPLE_FACTORS           	-	BLP Ribeye #1	Sample source:Bovine Meat | Feed:Grass	
SUBJECT_SAMPLE_FACTORS           	-	BLP Ribeye #2	Sample source:Bovine Meat | Feed:Grass	
SUBJECT_SAMPLE_FACTORS           	-	BLP Ribeye #3	Sample source:Bovine Meat | Feed:Grass	
SUBJECT_SAMPLE_FACTORS           	-	SBP Ribeye #1	Sample source:Bovine Meat | Feed:Grass	
SUBJECT_SAMPLE_FACTORS           	-	SBP Ribeye #2	Sample source:Bovine Meat | Feed:Grass	
SUBJECT_SAMPLE_FACTORS           	-	SBP Ribeye #3	Sample source:Bovine Meat | Feed:Grass	
SUBJECT_SAMPLE_FACTORS           	-	SPH Ribeye #1	Sample source:Bovine Meat | Feed:Grass	
SUBJECT_SAMPLE_FACTORS           	-	SPH Ribeye #2	Sample source:Bovine Meat | Feed:Grass	
SUBJECT_SAMPLE_FACTORS           	-	MWF Ribeye #1	Sample source:Bovine Meat | Feed:Grain	
SUBJECT_SAMPLE_FACTORS           	-	MWF Ribeye #2	Sample source:Bovine Meat | Feed:Grain	
SUBJECT_SAMPLE_FACTORS           	-	MWF Ribeye #3	Sample source:Bovine Meat | Feed:Grain	
SUBJECT_SAMPLE_FACTORS           	-	MWF Ribeye #4	Sample source:Bovine Meat | Feed:Grain	
SUBJECT_SAMPLE_FACTORS           	-	MWF Ribeye #5	Sample source:Bovine Meat | Feed:Grain	
SUBJECT_SAMPLE_FACTORS           	-	MWF Ribeye #6	Sample source:Bovine Meat | Feed:Grain	
SUBJECT_SAMPLE_FACTORS           	-	MWF Ribeye #7	Sample source:Bovine Meat | Feed:Grain	
SUBJECT_SAMPLE_FACTORS           	-	MWF Ribeye #8	Sample source:Bovine Meat | Feed:Grain	
#COLLECTION
CO:COLLECTION_SUMMARY            	All cattle were processed in USDA-inspected slaughter facilities and the
CO:COLLECTION_SUMMARY            	researchers worked with the producers to collect meat samples (Pectoralis
CO:COLLECTION_SUMMARY            	profundus) from 8 individual animals (n=8) per group for both the grass-fed and
CO:COLLECTION_SUMMARY            	grain-fed group. Upon arrival at the lab, all meat samples were stored in a
CO:COLLECTION_SUMMARY            	-40°C freezer and processed for analysis within 3 weeks of arrival. The meat
CO:COLLECTION_SUMMARY            	samples were ground individually in a commercial meat grinder. Thereafter ~2
CO:COLLECTION_SUMMARY            	grams sample was obtained (n = 8 pasture-finished beef; n = 8 for grain-finished
CO:COLLECTION_SUMMARY            	beef), immediately frozen in liquid nitrogen, and stored at -80 degrees °C
CO:COLLECTION_SUMMARY            	until further analysis.
CO:SAMPLE_TYPE                   	Beef Feed (Pasture forages & total mixed rations) and Beef Muscle
CO:COLLECTION_METHOD             	Shipment on dry ice
CO:COLLECTION_LOCATION           	Surry and Buncombe County NC & Perry County, AL
CO:STORAGE_CONDITIONS            	-20℃
#TREATMENT
TR:TREATMENT_SUMMARY             	All analyzed samples (grass-fed and grain-fed) were collected from cattle
TR:TREATMENT_SUMMARY             	harvested in the fall of 2021 and were of a Black Angus genetic background. The
TR:TREATMENT_SUMMARY             	grass-fed cattle were between 25-27 months old, while the grain-fed cattle
TR:TREATMENT_SUMMARY             	ranged from 18-22 months of age at the time of slaughter. The grass-fed beef
TR:TREATMENT_SUMMARY             	samples were sourced from three different farms in the Southern United States,
TR:TREATMENT_SUMMARY             	specifically in Surry County, North Carolina; Buncombe County, North Carolina;
TR:TREATMENT_SUMMARY             	and Perry County, Alabama. These farms practiced adaptive rotational grazing,
TR:TREATMENT_SUMMARY             	where cattle were moved to new paddocks every 1-7 days. During the grazing
TR:TREATMENT_SUMMARY             	season, the animals had access to diverse pasture species and rotated through
TR:TREATMENT_SUMMARY             	various landscapes typical of their respective regions. The grain-fed beef
TR:TREATMENT_SUMMARY             	samples, on the other hand, were obtained from a commercial feedlot in the
TR:TREATMENT_SUMMARY             	Midwest. All meat samples were collected from the longissimus dorsi muscle and
TR:TREATMENT_SUMMARY             	shipped to the Center for Human Nutrition Studies at Utah State University for
TR:TREATMENT_SUMMARY             	analysis.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Samples analyzed for untargeted metabolomic profiling through collaborations
SP:SAMPLEPREP_SUMMARY            	with Metabolon (Morrisville, NC). One hundred (100 mg) was weighed out for each
SP:SAMPLEPREP_SUMMARY            	sample and recovery standards were added for quality control purposes. Proteins
SP:SAMPLEPREP_SUMMARY            	were subsequently precipitated with methanol under vigorous shaking for 2 min
SP:SAMPLEPREP_SUMMARY            	(Glen Mills Geno Grinder 2000, Clifton, NJ, USA) followed by centrifugation
SP:SAMPLEPREP_SUMMARY            	(15,000 × g). The resulting extract was divided into five fractions: two for
SP:SAMPLEPREP_SUMMARY            	analysis by separate reverse phase (RP)/UPLC-MS/MS methods with positive ion
SP:SAMPLEPREP_SUMMARY            	mode electrospray ionization (ESI), one for analysis by RP/UPLC-MS/MS with
SP:SAMPLEPREP_SUMMARY            	negative ion mode ESI, one for analysis by HILIC/UPLC-MS/MS with negative ion
SP:SAMPLEPREP_SUMMARY            	mode ESI, and one sample for backup. Sample extracts were placed briefly on a
SP:SAMPLEPREP_SUMMARY            	TurboVap (Zymark) to remove the organic solvent and reconstituted in mobile
SP:SAMPLEPREP_SUMMARY            	phases described below. The UPLC-MS/MS platform utilized a Waters Acquity UPLC
SP:SAMPLEPREP_SUMMARY            	with Waters UPLC BEH C18-2.1×100 mm, 1.7 μm columns and a Thermo Scientific
SP:SAMPLEPREP_SUMMARY            	Q-Exactive high resolution/accurate mass spectrometer interfaced with a heated
SP:SAMPLEPREP_SUMMARY            	electrospray ionization (HESI-II) source and Orbitrap mass analyzer. One aliquot
SP:SAMPLEPREP_SUMMARY            	was analyzed using acidic positive ion conditions, which was chromatographically
SP:SAMPLEPREP_SUMMARY            	optimized for more hydrophilic compounds. The extract was gradient eluted from a
SP:SAMPLEPREP_SUMMARY            	C18 column (Waters UPLC BEH C18-2.1x100 mm, 1.7 µm) using water and methanol,
SP:SAMPLEPREP_SUMMARY            	containing 0.05% perfluoropentanoic acid (PFPA) and 0.1% formic acid (FA). The
SP:SAMPLEPREP_SUMMARY            	second aliquot was also analyzed using acidic positive ion conditions; however,
SP:SAMPLEPREP_SUMMARY            	it was chromatographically optimized for more hydrophobic compounds. The extract
SP:SAMPLEPREP_SUMMARY            	was gradient eluted from the same C18 column using methanol, acetonitrile,
SP:SAMPLEPREP_SUMMARY            	water, 0.05% PFPA and 0.01% FA. The third aliquot was analyzed using basic
SP:SAMPLEPREP_SUMMARY            	negative ESI-optimized conditions using a separate dedicated C18 column. The
SP:SAMPLEPREP_SUMMARY            	basic extracts were gradient eluted from the column using methanol and water
SP:SAMPLEPREP_SUMMARY            	with 6.5 mmol/L Ammonium Bicarbonate at pH 8. The fourth aliquot was analyzed
SP:SAMPLEPREP_SUMMARY            	via negative ESI following elution from a HILIC column (Waters UPLC BEH Amide
SP:SAMPLEPREP_SUMMARY            	2.1x150 mm, 1.7 µm) using a gradient consisting of water and acetonitrile with
SP:SAMPLEPREP_SUMMARY            	10 mmol/L Ammonium Formate, pH 10.8. The MS analysis alternated between MS and
SP:SAMPLEPREP_SUMMARY            	data-dependent MSn scans using dynamic exclusion, while the scan range covered
SP:SAMPLEPREP_SUMMARY            	m/z 70–1000 at a resolving power of R=35,000 optimized at fifty percent of the
SP:SAMPLEPREP_SUMMARY            	maximum peak height (FWHM). Metabolites were identified by automated comparison
SP:SAMPLEPREP_SUMMARY            	of the ion features in the samples to a reference library of chemical standard
SP:SAMPLEPREP_SUMMARY            	entries that considered the retention time, molecular weight (m/z), preferred
SP:SAMPLEPREP_SUMMARY            	adducts, in-source fragments, and associated MS spectra77. The data were curated
SP:SAMPLEPREP_SUMMARY            	by visual inspection for quality control using Metabolon’s proprietary
SP:SAMPLEPREP_SUMMARY            	software. Library matches for each compound were checked for each sample and
SP:SAMPLEPREP_SUMMARY            	corrected if necessary. Peaks were quantified using area-under-the-curve. A data
SP:SAMPLEPREP_SUMMARY            	normalization step was performed to correct for variation resulting from
SP:SAMPLEPREP_SUMMARY            	instrument inter-day tuning differences by setting the medians to equal one
SP:SAMPLEPREP_SUMMARY            	(1.00) and normalizing each data point proportionately (termed “block
SP:SAMPLEPREP_SUMMARY            	correction”). This preserved variation between samples while allowing
SP:SAMPLEPREP_SUMMARY            	metabolites of different raw peak areas to be compared on a similar graphical
SP:SAMPLEPREP_SUMMARY            	scale.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Low pH polar (LC/MS Pos early)
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Waters Acquity
CH:COLUMN_NAME                   	Waters Acquity BEH C18 (100 x 2mm, 1.7um)
CH:SOLVENT_A                     	100% water; 0.1% formic acid; 0.05% PFPA, pH ~2.5
CH:SOLVENT_B                     	100% methanol; 0.1% formic acid; 0.05% PFPA, pH ~2.5
CH:FLOW_GRADIENT                 	Linear gradient from 5% B to 80% B over 3.35 minutes
CH:FLOW_RATE                     	0.35 mL/min
CH:COLUMN_TEMPERATURE            	40-50
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	Other
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Metabolon (LC/MS Pos early)
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	AU
MS_METABOLITE_DATA_START
Samples	BLP #1	BLP #2	BLP #3	SBR #1	SBR #2	SBR #3	SBR #4	SBR #5	SPH #1	SPH #2	SPH #3	SPH #4	SPH #5	Midwest TMR #1	Midwest TMR #2	Midwest TMR #3	Midwest TMR #4	BLP Ribeye #1	BLP Ribeye #2	BLP Ribeye #3	SBP Ribeye #1	SBP Ribeye #2	SBP Ribeye #3	SPH Ribeye #1	SPH Ribeye #2	MWF Ribeye #1	MWF Ribeye #2	MWF Ribeye #3	MWF Ribeye #4	MWF Ribeye #5	MWF Ribeye #6	MWF Ribeye #7	MWF Ribeye #8
Factors	Sample source:Beef Feed | Feed:Grass	Sample source:Beef Feed | Feed:Grass	Sample source:Beef Feed | Feed:Grass	Sample source:Beef Feed | Feed:Grass	Sample source:Beef Feed | Feed:Grass	Sample source:Beef Feed | Feed:Grass	Sample source:Beef Feed | Feed:Grass	Sample source:Beef Feed | Feed:Grass	Sample source:Beef Feed | Feed:Grass	Sample source:Beef Feed | Feed:Grass	Sample source:Beef Feed | Feed:Grass	Sample source:Beef Feed | Feed:Grass	Sample source:Beef Feed | Feed:Grass	Sample source:Beef Feed | Feed:Grain	Sample source:Beef Feed | Feed:Grain	Sample source:Beef Feed | Feed:Grain	Sample source:Beef Feed | Feed:Grain	Sample source:Bovine Meat | Feed:Grass	Sample source:Bovine Meat | Feed:Grass	Sample source:Bovine Meat | Feed:Grass	Sample source:Bovine Meat | Feed:Grass	Sample source:Bovine Meat | Feed:Grass	Sample source:Bovine Meat | Feed:Grass	Sample source:Bovine Meat | Feed:Grass	Sample source:Bovine Meat | Feed:Grass	Sample source:Bovine Meat | Feed:Grain	Sample source:Bovine Meat | Feed:Grain	Sample source:Bovine Meat | Feed:Grain	Sample source:Bovine Meat | Feed:Grain	Sample source:Bovine Meat | Feed:Grain	Sample source:Bovine Meat | Feed:Grain	Sample source:Bovine Meat | Feed:Grain	Sample source:Bovine Meat | Feed:Grain
(N(1) + N(8))-acetylspermidine	0.393820369	0.44518528	0.300324932	0.654404851	2.83943527	0.467412002	0.112567653	0.940047604	2.817161142	3.523145222	0.074091376	1.233653656	2.684224509	0.750806898	0.074091376	1.36882432	0.151007388	1.267728186	0.826525329	1.327498326	1.486632448	0.895547869	0.75808748	0.599352823	0.854117385	0.543847356	0.556643606	0.466630216	0.718835081	0.754623968	0.889741129	0.813606338	0.645190806
1,3-propanediol	0.265917739	0.265917739	0.265917739	1.136550634	10.41624513	0.265917739	0.786610119	0.265917739	8.008582093	27.47888987	1.124826315	0.265917739	299.3572966	0.265917739	0.265917739	0.265917739	0.265917739	0.141106116	0.141106116	0.141106116	0.141106116	0.141106116	0.141106116	0.265665031	0.141106116	0.141106116	0.141106116	0.141106116	0.141106116	0.141106116	0.141106116	1	0.257312454
1-methyl-4-imidazoleacetate	2.422116868	1.033781089	1.022090529	1.117902698	3.64365805	1.353572638	3.297129097	1.204458743	3.338698875	4.005215036	3.348015201	0.051717651	3.110486511	0.720352184	0.347213756	1.407450051	0.950024457	0.966263874	0.937264828	1.149015358	1.04246659	0.180518731	1.408368979	0.937306608	1.285701274	0.375892955	0.893538972	0.497317271	0.552516067	0.180518731	0.495099559	0.444143996	0.465002519
1-methyl-5-imidazoleacetate	0.680087943	4.567006926	0.362913164	0.732687404	2.463026867	1.788392824	0.647935043	0.64489265	2.375405328	2.778842143	2.304483973	0.923056631	2.034527063	1.591091805	0.269437265	1.308389264	2.347063166	2.705525113	1.547443916	0.973411309	0.412574889	0.296204141	0.871966754	2.994881438	0.849971605	0.715134922	0.791718536	0.71748773	0.631900562	0.929169785	0.615992027	0.805872995	1.30752816
1-methyl-5-imidazolelactate	2.764120527	19.47629229	3.42568525	2.766537051	1.694508166	13.12314261	1.440398762	3.223934451	1.04907309	1.351102539	7.584764207	9.288705202	1.043530203	11.49511956	10.56910611	11.95944586	3.756550584	2.139235872	1.38005929	1.29160217	0.52199233	0.608007894	0.65061571	1.043332899	1.656493774	1.526306678	0.935493036	1.208914147	0.989570816	1.895189296	1.833024596	1.672948177	2.072260875
1-methylguanidine	0.719094375	1.715699025	0.27246689	0.27246689	0.931020789	1.057259298	3.289403927	2.880274209	0.506914799	1.039274864	1.352724222	0.27246689	0.965197665	0.27246689	0.27246689	0.27246689	0.89131406	1.006726583	0.872114343	0.923403371	0.991692203	0.80318088	0.720142613	0.965896457	1.190217493	0.801648714	0.865393599	0.822440395	0.902444693	0.773601431	0.896578785	0.943967329	0.765457127
1-methylhistidine	1.988364698	0.690300088	0.634764132	1.005624242	0.994375758	0.360895901	0.643968314	0.466159382	1.00921977	1.198723717	0.495018005	0.02519943	0.769546594	0.54675734	0.02519943	0.588182968	0.070234636	1.198742439	1.500422367	1.565129647	1.395441619	1.029178473	0.783381442	1.677358324	1.730259989	1.697491301	0.603076271	1.839558916	0.878872536	1.660430175	1.359543003	2.023450379	1.39423271
2-aminoadipate	0.556824014	0.515938468	0.510619277	0.647486827	3.033606422	0.543359159	0.8129518	0.739739873	3.022367094	3.196936663	0.564652563	0.301650101	1.288983491	0.551451172	0.765632902	0.339118611	0.696379449	0.824622412	1.06883339	0.691652957	1.37094519	1.772746039	0.773904779	3.692366411	0.85088053	1.68974958	0.49797127	2.11921051	0.700927865	0.275235022	0.275235022	0.775245624	0.275235022
2'-O-methylcytidine	0.176809886	0.148971164	0.134492498	0.146018077	8.565772869	0.094518813	0.232051905	0.387942423	8.602928416	8.534270463	0.094518813	0.094518813	6.402808016	0.175404508	0.094518813	0.094518813	0.094518813	0.577831917	1.18579884	0.982748947	0.961241995	1.06050252	0.505966853	0.568152525	0.793912345	1.250430897	0.425852823	1.157488514	1.139737064	1.006277705	0.949616615	0.634937804	0.582320325
2-oxoarginine*	3.27575361	1	0.956507569	1.802033624	5.057350541	1.67695068	2.230122637	1.125209069	4.998884409	4.860105755	2.352721591	0.935597628	1.421037182	2.239183537	0.544160725	3.002008511	1.892743634	1.563023291	1.843119196	0.713479982	0.601400518	0.645440706	0.374425331	6.635355457	4.373778353	0.621304613	1.074463389	0.674729791	0.794260923	0.374425331	0.638788248	1.193332318	0.619310397
3-amino-2-piperidone	0.170597334	1.718450131	1.248822129	0.543730803	12.93362704	1.374489737	0.170597334	0.999813845	14.52468542	14.90678533	0.170597334	0.944007375	13.39427974	1.352129032	0.170597334	2.655680594	1.281651811	1.097778018	1.06034553	1.310410924	1.47947468	1.092958619	0.818884145	1.218630492	0.745386874	1.163033022	0.893851448	1.362063809	0.904112847	0.703391522	0.574939559	1.014476211	0.509595201
3-formylindole	2.718918048	0.434378872	0.371804346	1.09382645	5.01258625	0.735462936	3.495247123	2.396962177	4.936937173	6.053279251	0.607581444	0.258322508	4.167952392	0.981972429	0.1726207	0.920582538	0.234417767	0.779958495	1.059665819	0.740024575	0.551829737	0.676173069	0.892945696	0.522254589	0.538386621	1.00342705	0.730299955	1.076333877	0.852105219	0.782407224	0.6248962	1.220605358	0.99657295
3-methoxytyrosine	1.011099244	0.70017678	0.691187667	2.819952074	4.960951783	2.816036345	1.102223628	1.32846117	4.814120597	5.59061521	1.167219757	0.864062876	1.725208934	0.447207317	0.163352624	3.131023565	0.385481135	1.01622649	1.114840763	1.058430393	1.092664707	0.905231286	0.966769068	1.003589188	0.724609366	0.614370013	0.374508807	0.433478463	0.548168939	0.374508807	0.374508807	0.374508807	0.374508807
3-ureidopropionate	0.071028752	0.121717302	2.371767912	2.00365658	0.477133089	2.758331689	1.689561413	3.145867179	0.359524063	1.6611489	1.16097303	1.31300705	3.944790702	1.143160803	0.339980971	0.071028752	1.521296732	1.335294788	1.130371209	2.362193461	0.71516261	0.702228639	0.643606867	0.956200207	0.33255309	0.179630059	0.795808924	0.154657313	1.067550419	1.716941985	1.940270634	0.112932049	0.099822319
4-guanidinobutanoate	1.015413536	0.477064714	0.252701782	0.41192975	0.835123624	0.660437321	1.013829309	0.474923073	0.846303017	0.895827479	4.303598582	0.366918109	1.166949469	0.554070795	0.220438339	0.70294737	0.524014668	1.187127917	0.60757084	1.058274066	1.424226569	1.094583277	1.201441234	0.899604294	3.186318473	0.780842137	0.874737165	1.00311806	1.170622745	0.864452347	0.620155405	0.687087518	0.914458554
4-hydroxyglutamate	0.550035321	0.480222225	0.249310898	0.625781812	1.867407753	0.249310898	0.539291745	0.44370263	1.849375873	1.496532767	0.313706874	0.249310898	1.396201468	0.5026286	0.256803194	0.550365234	0.394704268	0.888537774	0.799124913	0.678299049	0.836969402	1.287512787	1.544245592	1.917773186	0.544225335	0.334361358	0.253258789	0.253258789	0.253258789	0.474218346	0.534395795	0.807698541	0.666732501
4-imidazoleacetate	1.721043843	3.681074542	0.317802242	1.313535552	1.369718277	1.002635995	0.997364005	0.466216987	1.492282791	1.890125651	0.64862755	0.300025032	2.683818558	0.532489341	0.138134519	1.432113738	1.407115078	0.835676088	0.407634966	0.512782594	0.42966409	0.454728601	0.353781264	0.353781264	0.96517951	0.353781264	0.353781264	0.353781264	0.353781264	0.353781264	0.353781264	0.353781264	0.353781264
5-aminovalerate	0.066883325	0.380830941	1	3.828459033	7.614282908	1.547347759	0.85933047	1.312627904	9.71548238	36.70968147	0.25750328	0.945343804	43.92248505	0.225620667	0.066883325	2.42130836	0.275555223	0.573996606	0.653663481	0.647733943	1.373237332	1.277129712	0.978425232	0.591879076	0.286548508	3.41140271	2.048180002	3.671304026	1.530090639	2.084376771	2.441064532	2.384906222	1.677278915
5-methylthioadenosine (MTA)	0.908042188	0.316101619	1.361070467	1.389447414	0.271950157	1.556848464	1.666564493	1.26352226	0.233413937	0.424605064	0.98839231	0.759412733	0.21801984	0.57055531	0.189048703	1.058124987	0.667159754	2.376070931	3.246607188	2.95960442	6.895567321	4.640660232	3.164267405	2.383338013	2.307403627	0.916099541	2.680975067	0.926823007	1.736016891	1.835844675	1.998192268	0.695063325	0.306276807
acetylcarnitine (C2)	9.482878993	12.34926142	0.968832272	2.056096455	3.134855545	4.230477629	7.467522549	3.054983313	2.640077483	4.791118553	7.899659226	1	4.590297924	4.187483813	1.586583765	2.238399857	5.416673834	1.071516361	1.192979412	1.493113337	1.118472063	1.132663381	1.080667344	0.916131801	0.868875706	1.183519701	1.114834008	1.184697878	1.028829151	1.084902286	1.088259277	1.061870724	1.017943218
acetylcholine	0.042517624	0.074478303	1.735226731	0.081591443	162.5431364	0.15145925	0.050731828	1.13204585	160.2794465	187.105842	0.022780321	0.022780321	314.3542718	2.846738384	0.022780321	0.022780321	0.022780321	0.229245787	0.303700072	1.033406309	1.181711072	0.996145105	1.001055189	0.976976494	0.70349217	0.909322126	0.937122897	1.468466369	0.613301457	0.968609234	1.043692318	1.432041768	1.346188945
adenine	2.774295722	3.398292182	1.669005284	2.860990701	6.757507235	2.759592946	1.594290934	2.815702741	6.893344032	6.697824139	0.544028225	1.140544093	4.143072674	0.382732063	0.183859593	2.63525319	0.797492398	0.861205595	0.665562568	3.741576639	4.138316635	0.507115437	0.3902806	0.105816427	0.35923034	1	0.524554022	0.801718544	0.746653831	1.157382251	1.265664777	1.676037841	0.893136521
adenosine	0.55825765	0.587135346	2.118841607	1.283686446	0.061144599	1.203407088	1.6626797	1.294235254	0.026415764	0.046561617	0.492345937	1.875388493	0.044621171	1.204487191	1.210991875	1.083633587	0.915613043	0.270828526	0.85276316	0.972963299	0.270828526	1.074135651	0.623040686	0.270828526	0.270828526	0.270828526	0.270828526	1.032372226	0.270828526	1.033338023	1.173369654	1.029596402	0.751833946
adenosine 5'-monophosphate (AMP)	0.92980284	0.212342344	2.399465986	0.971710586	0.034715802	4.575920521	1.354913631	1.57154202	0.034715802	0.065446153	1.246835714	4.283334539	0.171329237	1.77465972	0.749321317	1.062274498	1.731134658	1.083425963	1.204448968	0.862192299	0.914305541	0.732943707	0.935704461	0.764492316	0.908329953	0.776717138	1.807672307	1.471072576	1.039824157	1.412114753	0.858963849	1.068286574	1.551172454
agmatine	11.25037856	0.406002646	0.26461551	2.408336944	1.423200995	0.432200433	0.16094754	4.31528168	1.055577034	1.313251383	4.526476585	0.217320216	0.944422966	0.689523483	0.052571003	0.420587123	0.269560349	0.089655709	0.089655709	0.089655709	192.0682714	2.166627898	0.370018659	0.089655709	0.089655709	0.089655709	0.089655709	0.089655709	0.089655709	6.335593631	61.62554863	0.089655709	0.089655709
alanine	1.570372253	0.91530518	1.586473442	1.341649734	3.374952804	3.284032857	1.287368271	1.684827546	3.238011099	3.723423852	0.803863328	3.100944147	5.277090289	1.657141085	1.064923543	2.745248222	1.242866827	0.912723883	0.928803909	0.954281444	0.920693699	0.982224188	0.858383921	0.937869796	0.876095061	1.005635104	0.83534982	1.084990968	0.742150151	0.46364711	1.071552835	1.113909203	1.048151795
alanylleucine	0.159887804	0.201760447	1.046206201	1.999342228	8.665335154	0.284889109	0.519195466	1.031512882	8.070016822	7.683841218	0.071178825	0.310679802	5.424038968	0.270519456	0.093819458	0.68780812	0.154824001	0.637765917	0.743239	0.416652719	0.479102426	0.32448895	0.363507584	0.65955842	1.158625996	0.642315596	1.10401412	0.593029857	1.179767284	0.750850028	0.706989712	1.451405724	1.35289359
alanyllysine	0.129157245	0.155350944	0.846443094	1.115154153	17.89522028	0.33371698	0.300363111	1.145452377	19.27100433	17.44256925	0.141757322	0.378752387	5.59763123	0.351689335	0.129157245	0.292456554	0.251872428	1.024784297	1.333696559	1.047599045	2.391408012	1.680166988	1.480011824	0.998943309	0.354752558	1.221167338	1.359254306	1.584876922	1.463928078	0.691871308	0.62462073	1.223534255	0.869711696
alanylproline	0.395110892	0.098392828	0.853622623	0.816430312	29.30497164	0.098392828	0.315451337	0.88521039	30.60825085	29.99986193	0.822133474	0.098392828	32.84564745	0.098392828	0.098392828	0.222933116	0.098392828	0.728297647	0.577997294	0.35953397	0.530388455	0.531956249	0.550490887	0.664886148	0.407028257	1.129259769	0.936360379	1.071633322	0.794270962	1.161675973	1.019548765	1.775389107	2.407737993
alpha-glutamylglutamate	0.297087621	0.297087621	0.963326442	0.439685136	3.813114791	0.889816519	0.297087621	1.007595205	2.922438795	2.267679866	0.297087621	0.685355566	1.625154289	0.656031108	0.297087621	0.530157432	0.469494234	0.784323638	0.687200563	0.560625549	0.73070716	0.79382201	1.040495225	1.14528823	0.977693671	0.949442259	1.083171481	1.151310445	1.060739463	1.349265607	1.030179478	1.473884108	1.524644936
argininate*	2.396600772	2.607509229	0.292642013	2.024988564	2.946050774	1.833376915	2.769426235	0.977774043	3.305791153	4.063332748	2.453605746	0.599632104	26.94355493	0.478359195	0.25102053	6.867212456	1.794383903	1.190960736	0.928848121	0.978181473	0.754380356	0.991350635	0.882391947	0.734961688	1.257110937	0.742159194	0.733416522	0.717672912	0.634669367	1.09459395	1.147483755	0.867931414	0.79118401
arginine	0.262753642	0.548361164	0.412068391	1.02124888	4.332211381	0.464051788	0.958422697	0.851096085	4.548501587	4.000709793	0.197976297	0.36202271	0.422281082	0.60537466	0.132633461	0.413838344	0.4125505	0.910725362	0.983606319	0.947964653	0.705241272	0.84747603	0.914600425	0.962606759	0.631086111	1.148913486	0.931433454	1.168781913	0.91095418	1.15677942	1.13803384	1.438586194	1.577116316
ascorbate (vitamin C)	9.048014078	19.02623884	7.558932947	10.00017433	0.242586714	8.430649803	8.381306843	8.165870105	0.242586714	0.242586714	10.76828446	11.59633242	0.266980248	11.27222341	136.084634	9.607447001	4.471562258	0.314015544	0.314015544	0.314015544	0.830634856	0.968369939	0.314015544	1.333934665	0.314015544	0.314015544	0.314015544	0.687179603	0.356898029	1.029555465	1.239781115	0.314015544	0.314015544
asparagine	1.390816706	0.678981121	1.437621576	4.606142812	0.410153129	2.401692712	0.757951112	4.000425369	0.360192647	0.329160344	1.003221401	2.497073082	0.044150407	0.568723794	0.067207456	2.600638591	0.386467074	0.55163269	0.677969851	0.760314637	0.692461657	0.634643345	0.632482632	0.588078074	0.358701296	1.264402417	0.521408799	1.327571944	0.48705087	1.011386411	1.17218212	1.621771709	1.695666361
aspartate	0.803737271	0.93902088	1.433092525	0.714343544	3.686676561	1.845970296	0.787975978	1.356468685	3.827221391	3.465515192	0.424258159	3.316334222	0.297948149	1.19875064	1.508171513	1.498262866	0.647820784	0.733733796	0.391044668	0.708568231	0.655101478	0.617011787	0.593678567	1.226790247	0.154198622	0.998244122	0.253195297	1.051871321	0.180275464	0.774092565	1.001755878	1.818129123	2.464512711
aspartylaspartate	0.226669345	0.226669345	0.983003181	0.357802302	1.657472697	1.077498278	0.226669345	0.525708406	1.253472336	1.413851628	0.226669345	0.721512086	0.226669345	0.63520793	0.226669345	0.914060706	0.373868519	0.725517341	0.820086055	0.807514194	0.491823497	0.479352379	0.421549224	0.623139894	0.484106299	1.018422048	0.78733292	1.059119325	0.625337302	0.901824006	0.803963784	2.0644685	1.918557781
beta-alanine	0.379769511	1.04684779	0.917582122	1.266332286	2.462785308	1.891725639	1.040517843	2.707604119	2.476177782	2.60225577	0.376326074	1.163691082	2.238580195	0.572573497	0.627561902	2.284169434	0.728298562	1.081896802	1.092564018	1.062166449	1.680113262	0.958272524	0.909960122	0.765387631	1.048592786	0.856897852	1.001580827	0.893542347	1.009457971	0.676405013	0.968178587	0.830586078	0.841826685
betaine	3.235508207	2.902760386	2.601515045	1.553918802	0.590014037	5.515846569	1.113584393	4.317482399	0.58547671	0.679272178	1.205446182	5.599193456	0.506604582	4.644127994	5.404644604	2.903997555	3.727526678	1.273225438	1.502326605	1.365644978	0.856866581	0.968224489	1.009500408	1.024840349	0.822636532	1.214787015	1.609642647	1.151664913	1.442246629	1.219706632	1.268367132	1.634035057	1.575104352
butyrylcarnitine (C4)	0.144469786	1.804692524	0.514399979	0.589111868	0.144469786	1.581991476	0.436236595	1.145339545	0.144469786	0.144469786	2.848779257	0.392843805	0.144469786	1.924848571	0.208471112	0.413592548	0.854660455	1.011368942	1.148438128	2.192558865	1.331164348	1.215385613	1.118267702	0.676226146	1.212871365	1.680422245	1.122490788	1.868768311	1.213425796	0.925610491	0.973016182	1.526234699	1.163920791
cadaverine	0.045802951	0.045802951	0.045802951	0.045802951	1	0.045802951	0.045802951	0.045802951	1.167498775	2.424504836	0.045802951	0.045802951	29.17890924	0.045802951	0.045802951	0.045802951	0.045802951	0.025733021	0.025733021	0.025733021	3.763607639	0.025733021	0.025733021	0.025733021	0.025733021	0.025733021	0.025733021	0.025733021	0.025733021	0.025733021	0.025733021	0.286059856	0.025733021
carnitine	3.358473459	2.993342293	0.189222502	0.58684135	0.642018186	0.621860579	1.491051444	0.70544482	0.652833117	0.713499884	1.985480071	0.269828017	1.006537398	1.394459264	0.743977466	2.059409745	0.73448799	1.116432635	1.213899123	1.272451804	1.159583991	1.304587976	1.143261327	1.159525963	1.00988503	1.06700589	1.101589236	1.093675824	0.950623354	1.100127858	1.065662335	0.965066544	0.900986254
choline	1.37358615	1.252680077	1.273315201	1.44988836	1.285061706	1.298286616	1.338352129	1.468510582	1.315703935	1.282527886	1.097946498	1.30162649	1.251086372	1.087766651	0.811041684	1.302967105	1.081698847	0.826024168	0.695889967	1.312755418	0.932321967	0.918981956	0.890280831	0.732813558	0.529717917	0.907070954	0.594772135	0.848336814	0.610859249	0.69621763	0.582322699	0.970332917	0.862097601
choline phosphate	3.774785351	0.901405861	15.74910306	8.515631891	0.072932596	12.9076509	6.849795808	13.18772124	0.07018009	0.075251321	4.302091718	6.567823947	0.133867861	9.753191251	2.7747753	12.14027299	2.87546698	0.760746591	0.74443566	0.992805042	0.747066362	0.735497174	0.735453023	0.644676411	1.074087267	1.164947878	0.694465898	1.164475434	0.716072477	0.804747459	0.885621084	1.620686715	0.989866906
citrulline	1.727417791	1.525127428	2.225388858	1.955031116	3.553773267	3.316307907	0.98860459	1.01139541	3.857602371	3.98329735	0.522145937	3.570855822	1.309457631	1.069607393	0.541524721	2.203196927	1.218600709	0.626261753	0.845674204	1.647929935	0.970621791	0.997959317	0.853360119	1.546042785	0.972273749	1.560395953	1.307547237	1.477363558	1.242493799	2.168657509	2.041223718	1.278977725	1.512994803
cystathionine	0.520192364	0.778090303	0.205422593	0.229162287	2.420762584	1.287412123	0.122601145	0.981612164	2.795057873	2.580166094	1.259709696	1.374949256	1.047898684	2.800056054	0.287482191	0.617140849	0.354284767	0.67235454	0.607645509	1.715691955	1.180212592	0.706808673	1.149027398	0.263091889	0.200228703	0.946499377	0.56947265	0.985230168	0.552332837	0.820781608	1.014769832	1.415538155	0.63774802
cysteine	0.819244915	1.64015178	0.899036535	0.570439972	0.430635844	0.94131027	0.41470741	0.794720553	0.405345162	0.581886017	0.948519826	1.994738571	0.200012719	2.027064984	2.860500069	0.683740871	1.536861797	0.543895974	0.534567007	0.800424352	0.381991987	0.419263625	0.305025619	0.544163606	0.305413397	1.864188287	0.766875257	1.673866382	0.618579793	1.574315359	1.251276836	2.12373895	3.012356003
cysteine sulfinic acid	0.912230547	2.072093938	1.114352594	1.364556452	0.259451837	1.806703825	0.811567647	1.027590441	0.259451837	0.478467752	0.815980583	1.819654832	0.259451837	0.993831483	0.93014131	0.863669068	0.788773875	0.163697264	0.163697264	0.470538138	0.163697264	0.163697264	0.163697264	0.163697264	0.163697264	0.727546489	0.163697264	0.985718202	0.163697264	0.163697264	0.370029794	1.117144698	0.929918579
cysteine-glutathione disulfide	0.567285004	0.975245223	1.228047468	0.721740103	0.728318978	0.37430521	0.317856395	1.024754777	0.743491799	0.950041794	0.111247826	1.341421816	0.363366721	1.293969636	0.887683625	0.451790643	0.846388106	0.848239468	0.598688516	1.049401052	0.444974378	0.315334948	0.294052529	0.556531265	0.513592317	2.264900491	1.1077938	2.279683754	1.350225399	1.677424573	2.234210356	2.834099145	2.587353259
cysteinylglycine	0.131103487	0.131103487	0.792975017	0.131103487	0.53040985	0.131103487	0.528131679	0.131103487	0.131103487	0.131103487	0.131103487	1.0378886	0.131103487	0.724453332	3.397780226	0.176641446	0.874111522	1.257112825	1.276945493	1.324936392	1.095935824	1.24827697	0.818792368	0.854680843	0.701799457	1.2687498	0.727261756	1.258037252	0.851005106	0.814801516	1.007245759	2.072790011	1.262467368
cysteinylglycine disulfide*	0.153788912	0.220131153	0.293233969	0.209051926	0.663160536	0.153788912	0.153788912	0.153788912	0.758389071	0.753040404	0.153788912	0.153788912	0.692308699	0.153788912	0.153788912	0.153788912	0.153788912	0.221685521	0.221685521	0.221685521	0.221685521	0.221685521	0.221685521	0.221685521	0.221685521	0.221685521	0.396783461	0.221685521	0.274758416	0.221685521	0.438922872	0.794625356	0.221685521
cystine	0.03142431	0.03142431	0.03142431	0.03142431	0.03142431	0.03142431	0.03142431	0.03142431	0.056566904	0.03142431	0.03142431	0.03142431	0.281839301	0.03142431	0.03142431	0.03142431	0.03142431	0.05022675	0.05022675	0.05022675	0.05022675	0.05022675	0.05022675	0.05022675	0.05022675	0.05022675	0.05022675	0.05022675	0.05022675	0.05022675	0.05022675	0.05022675	0.351059763
cytidine	1.251170013	1.634261016	1.175547946	1.531172378	3.77271602	0.911675462	0.957148515	1.67297801	3.209294411	2.978458254	0.410195382	0.697074156	0.07324684	0.471909578	0.235430773	0.840838197	0.481662113	0.849132859	0.922240854	1.748132656	0.811105571	0.889171218	0.864470145	0.924672008	0.791073425	1.52626509	1.015737823	1.395287887	0.902183468	1.654420452	1.726862425	2.003616835	1.105890599
cytidine 2' or 3'-monophosphate (2' or 3'-CMP)	0.157678133	0.157678133	0.999180265	0.618739018	1.281095355	0.157678133	0.385389895	0.835501937	0.888505898	0.764917338	0.157678133	0.157678133	0.157678133	0.177835562	0.157678133	0.318248857	0.280682127	0.911134513	0.739182841	1.871738834	0.660778461	0.962732703	1	0.981066602	0.347617703	0.347617703	0.347617703	0.347617703	0.347617703	0.347617703	1.006623042	0.973263593	0.347617703
cytidine 5'-monophosphate (5'-CMP)	0.4185106	0.358266524	2.462248352	0.358266524	0.358266524	1.99152414	1.082063959	1.118252272	0.358266524	0.358266524	0.358266524	1.497363264	0.358266524	1	0.358266524	0.358266524	0.734380011	1.078089999	0.956397539	0.713769397	1.184861097	1.052325977	1.486010541	1.00553934	0.995851584	1.068520673	2.113178926	1.222868782	1.994364908	1.03662768	0.597872457	0.849228314	1.375810008
cytosine	0.493807015	1.225160852	0.207439037	0.783331945	87.55641932	0.844765057	0.428398688	0.458180025	93.76181827	86.93050057	0.786097758	0.257063032	64.35398776	0.426876976	0.17738009	0.940860808	0.666308802	0.262077867	0.262077867	0.437772481	0.262077867	0.262077867	0.262077867	1.15850443	0.712893034	0.262077867	0.262077867	0.262077867	0.262077867	0.262077867	0.262077867	0.262077867	0.262077867
deoxycarnitine	10.37164637	4.800842199	0.204713525	0.805822384	1.119757663	0.518733065	3.094402607	1.098224828	1.147360359	1.391815278	2.297036354	0.367901963	0.816232194	1.266988407	0.432324325	12.72031077	4.527902262	1.301953316	1.478010191	1.301940284	1.140523598	1.133308378	1.105029936	1.34540682	1.014326359	1.248912495	1.22052899	1.310972982	1.065430899	0.940042436	0.983405159	1.197631678	1.178359408
dimethylarginine (SDMA + ADMA)	0.175594642	0.244726897	0.476438175	1.152789372	2.555546959	0.437140501	0.289865271	1.411566749	2.409897269	2.657038993	0.280651518	0.498964771	2.158211359	0.482632631	0.086681934	0.47156476	0.297048078	0.882614139	0.85292869	0.664596725	0.959681722	0.742060458	0.739654963	1.09543271	0.689128951	0.932677387	0.57144384	0.905566174	0.555418154	0.967476143	1.222174822	1.137857923	0.871392098
dimethylglycine	1.106712695	1.187953166	1.374298783	2.73628952	0.478187624	1.490194183	1.006960674	1.825114352	0.562983804	0.584713904	1.410233307	0.964147176	0.784213343	1.35919565	1.313330457	1.482106959	1.329918012	0.649551168	1.000256282	0.6469118	1.507836119	1.262139915	0.896349048	0.77548066	0.597941262	1.192937718	0.875734654	0.668226373	0.634923946	0.700755826	0.591387492	1.004579684	0.862058265
ergothioneine	0.034852756	0.062364373	0.034852756	0.034852756	0.034852756	0.034852756	0.034852756	0.034852756	0.034852756	0.034852756	0.056758787	0.124536999	0.034852756	2.316673089	0.86809801	0.034852756	0.65978962	2.918749504	2.788792808	2.725092077	2.29234095	1.176620564	1.215223425	0.782383889	8.10433258	0.386249805	0.456785732	0.477101442	0.434770553	2.06927358	2.535430475	0.830603161	0.685193547
fructosyllysine	0.738277968	1.598200646	0.380349182	0.545568461	89.61268823	0.702703636	0.371414899	0.72882075	98.52253304	100.3321323	0.933894857	0.573982868	12.32950122	0.848252035	0.349658859	0.953883116	0.6035007	0.665276805	1.185939612	0.365560357	0.961568238	0.833618507	0.590372023	0.551001342	0.290032365	0.724693972	1.05076991	0.74361012	0.558229521	0.870589566	0.94210744	0.944389807	0.991209106
gamma-aminobutyrate (GABA)	1.446428843	0.625196903	2.244950076	1.997049157	2.571834279	1.720192629	1.300816311	2.160984347	2.626577709	2.700742252	1.085692422	3.022467004	3.728390759	1.425700062	1.730745983	2.140736264	0.342086224	0.588573637	0.606854252	0.600880374	10.02298063	0.636376997	0.563956638	0.571936596	0.5360436	0.483578617	0.578779539	0.531488713	0.462661309	0.663387562	0.887773327	0.73595841	0.552790978
gamma-glutamyl-alpha-lysine	0.128410779	0.128410779	0.883727371	0.504098314	5.406894689	0.333795695	0.128410779	0.732855407	3.925381163	4.678090673	0.128410779	0.334610551	3.699368487	0.384108477	0.128410779	0.128410779	0.274025091	0.91790739	0.418054767	0.713117995	1.091165285	0.880822292	0.777237795	0.418054767	0.418054767	0.418054767	1.398266702	0.418054767	0.664221166	0.601751271	0.8242331	0.418054767	0.418054767
gamma-glutamylcysteine	0.054639462	0.054639462	0.054639462	0.054639462	0.054639462	0.088622696	0.054639462	0.054639462	0.054639462	0.054639462	0.054639462	1	0.054639462	0.694986732	1.228440179	0.054639462	1.294843035	0.737842296	1.200586774	1.006311094	1.618373229	1.482926563	1.037308692	1.539995256	1.46061824	1.517552781	0.661963021	1.36037366	1.140594027	1.234915242	0.950025494	0.897580102	0.998545607
gamma-glutamyl-epsilon-lysine	0.301735676	0.539569265	0.467855782	0.643058418	5.318451592	0.981198055	0.192318089	1.126689953	5.427318003	5.400183813	0.428004995	0.903208027	4.576740653	0.651608233	1.43046155	1.018801945	0.65432719	0.695609636	0.995520694	1.022508472	0.594548466	0.648034841	0.434888286	0.561848461	0.888920581	1.107050958	0.190323718	1.084028768	0.551088007	0.538330956	0.484835381	1.79163178	1.250267593
gamma-glutamylglutamate	0.738799131	1.011583326	1.657532441	1.336844426	0.153292469	0.870070345	1.388655714	1.671146022	1.175780749	1.130217522	1.051174214	0.983199835	0.153292469	0.684287719	0.365840698	0.594811948	0.153292469	0.161950537	0.161950537	1.986131587	1.202550929	0.161950537	0.774701192	0.643966857	0.161950537	0.457421365	0.460811762	0.81356343	0.39632978	0.474738471	0.42426604	1.014741325	0.64477687
gamma-glutamylglutamine	0.283750918	0.277270796	2.422852553	0.691899369	0.440620209	0.934663792	1.192076902	1.280679838	0.471116186	0.554813878	0.330796107	1.037984513	0.313283633	1.654427958	0.592424853	0.294218859	0.633865613	1.525284372	1.204378062	3.341027704	2.287438472	2.487782451	1.828758764	2.097902208	0.205805685	1.959741926	0.380921822	1.711296512	0.386324494	0.986510451	1.371012532	2.500875101	1.401912915
gamma-glutamylglycine	0.394236393	0.394236393	0.394236393	0.394236393	0.695900322	1.061491343	0.394236393	0.394236393	0.777759443	0.672110519	0.394236393	0.938508657	0.394236393	0.394236393	0.394236393	0.394236393	0.394236393	1.244576957	1.019652803	1.698400652	1.121814689	1.000970412	1.111444797	0.69833756	0.492367392	0.984905431	0.656890438	0.379776727	0.526128127	0.743858612	0.668363536	0.760359828	0.723363984
gamma-glutamylhistidine	0.149629491	0.149629491	1	1.454240182	2.536986871	3.599269373	5.670532626	38.65922838	2.615511221	2.612604975	0.174109718	0.424207973	2.097136369	0.769426295	0.149629491	4.247788317	0.159513738	1.329771297	1.181808302	1.417695085	1.12527152	1.085100939	0.957838842	1.060656877	0.866207656	0.996523713	0.336595935	0.659969048	0.748051037	1.131272139	0.676276095	0.988147333	0.729263679
gamma-glutamylmethionine	0.164453841	0.164453841	0.258489523	0.164453841	1.110595442	0.32017369	0.349651144	0.80235607	1.171977172	1.341469785	0.465823328	0.212781323	0.935283222	2.987003489	0.324746893	0.164453841	0.436873762	0.586767405	0.629699486	1.290721037	0.727546547	0.826088688	0.630155633	0.743424792	0.224757174	1.117707538	0.492193015	1.08204484	0.558149638	0.693473122	1.07484424	2.141524905	1.305987467
gamma-glutamylphenylalanine	0.077072946	0.113565366	0.077072946	0.948837973	1.259755765	0.320785763	0.166213233	0.318306897	1.392744102	1.233915304	0.242400202	0.077072946	0.286302749	0.155945871	0.077072946	0.077072946	0.077072946	0.011267145	0.011267145	0.011267145	0.011267145	0.011267145	0.011267145	0.011267145	0.011267145	0.011267145	0.011267145	0.011267145	0.011267145	0.011267145	0.012689783	0.011267145	0.011267145
gamma-glutamyltyrosine	0.107223014	0.107223014	0.107223014	0.876767153	1.223239441	0.107223014	0.107223014	0.107223014	1.341295613	1.427413982	0.107223014	0.107223014	0.107223014	0.107223014	0.107223014	0.107223014	0.107223014	0.191496433	0.191496433	0.191496433	0.191496433	0.191496433	0.191496433	0.191496433	0.191496433	0.191496433	0.191496433	0.191496433	0.191496433	0.191496433	0.191496433	0.191496433	0.191496433
gamma-glutamylvaline	0.092516492	0.092516492	0.550374956	0.379654866	1.784395003	1.626445777	0.695583087	2.628919904	1.506388409	3.671015795	0.956854259	1.032010844	0.33202725	1.227467578	1.017682073	1.33433401	0.13257685	0.03007406	0.03007406	0.03007406	0.652390392	0.03007406	0.03007406	0.03007406	0.03007406	0.03007406	0.03007406	0.03007406	0.03007406	0.042543642	0.03007406	0.03007406	0.03007406
glutamate	1.535462991	1.17255405	2.194702912	1.629139876	1.542692838	4.643802148	1.541479384	1.791495175	1.541643502	1.472767699	0.931685353	4.959698356	0.435970956	2.077356186	1.852542492	3.167391329	1.201072576	0.560799784	0.734712845	0.878177902	0.688152534	0.415978972	0.456017745	0.760390359	0.529485794	1.031886489	0.53297036	0.986622744	0.471193841	0.684764295	0.684415591	1.278265729	1.418656609
glutamate, gamma-methyl ester	1.282156211	1.092852682	2.54181082	2.075533298	0.148030559	5.97251445	0.688164236	2.067863843	0.157045348	0.156759319	1.179130386	8.308201518	0.137880107	7.08926484	5.864321328	5.696218882	1.091490612	1.317167173	0.966963732	1.580418215	1.295907422	1	0.931754071	2.097261794	0.833474561	0.643784207	0.75996496	0.911255974	0.371113276	1.226255211	0.985910517	0.678989663	1.020795762
glutamine	1.518734793	1.854323998	2.256256529	1.821594487	1.125306513	3.278001487	1.928002451	2.158271677	1.111715605	1.093986879	0.906013121	4.725032626	0.252031293	1.965660066	1.241617303	1.915193308	2.266863785	1.057065892	1.337710558	1.466781242	1.463386059	1.552031535	1.206197099	1.524525829	1.043761586	1.641471263	0.829373331	1.680890009	0.746038108	1.311861792	1.320485102	1.790632146	1.27278494
glutamine_degradant*	0.381746905	0.367005771	0.243786517	0.499590471	1.219448182	0.350836361	0.487494023	0.259449259	1.027407431	1.070468405	1.491633549	0.160010261	0.912983503	0.271513643	0.034891779	0.351506191	0.266580765	6.509709137	3.605312949	2.401021028	1.148024769	1.056798392	0.8111708	2.141293113	0.969613879	1.241716573	0.559370729	1.284624514	0.453894668	0.625344535	0.673128723	1.361860107	0.96025392
glutaminylleucine	0.081427863	0.081427863	0.081427863	0.081427863	0.346693267	0.081427863	0.081427863	0.081427863	0.515563862	0.371320849	0.081427863	0.081427863	0.172421444	0.081427863	0.081427863	0.081427863	0.081427863	0.788670931	0.841963872	0.353857517	0.488359225	0.685935681	0.756543946	1.467736565	2.293671995	0.630862637	0.928578045	0.990270771	1.03826346	1.129081281	0.928187474	1.399516793	1.293291439
glutathione, oxidized (GSSG)	0.649053168	0.544560301	1.572612608	0.743769401	0.065289603	0.733912161	0.192250834	0.9085632	0.065289603	0.116268919	0.120665543	2.84386645	0.065289603	1.677885735	1.149387278	0.750640209	1.06490713	1.407522854	1.403285607	1.538601887	1.813758348	1.717744183	1.118838008	1.176307897	1.271779315	1.367322698	0.916399159	1.617682679	1.003715698	0.86197823	1.057334933	1.090539991	0.783539855
glutathione, reduced (GSH)	0.212168059	0.203999213	0.235273982	0.140806604	0.021045685	0.252795406	0.102932508	0.160667716	0.021231985	0.035201932	0.066418061	10.69454156	0.021045685	4.772762153	31.31612101	0.211326624	4.262752336	0.908533165	1.258071904	0.914470512	1.45917136	1.756369784	1.326684072	1.451832127	1.183668234	1.47111629	1.037226867	1.481340583	1.237515832	1.246077894	1.096759934	1.211685255	1.420731228
glycerophosphorylcholine (GPC)	2.741667832	4.232274917	0.600458328	0.949066214	0.968110883	1.408135867	0.640516716	1.178643866	1.108261882	1.408795499	1.821151789	0.520913417	1.118941296	1.323037517	0.195901647	1.697898038	2.368326122	0.793145352	1.02438972	0.882726763	0.936951516	0.682853687	0.546282534	0.464729059	1.01334087	1.112774008	0.988664927	1.081921411	0.889291046	1.107746822	0.988020426	1.133816394	1.059386693
glycerophosphoserine*	2.60073881	1.009312285	1.148844645	1.206133762	3.706060219	1.588166502	1.370232036	1.865364908	3.67585437	4.6088744	1.464799226	0.813896571	1.567169254	1.338311781	0.857718804	2.183108644	1.479249905	0.593334742	0.934063493	1.35441894	0.674053409	0.712903111	0.43360679	0.726998249	0.345180166	1.226574838	1.060274482	1.313855014	1.076077791	1.270092654	1.308565856	1.541846871	1.045075267
glycine	0.580221563	2.017802974	0.993009525	1.073628385	7.62446068	2.785707462	0.676067763	1.20429664	8.541920021	7.474815641	0.373347995	2.06868088	13.25496915	0.713010461	1.089296562	1.358431259	0.8832005	0.773206523	0.881867744	1.070393068	0.743717931	0.718647114	0.904949137	0.627180322	0.398245261	1.025071578	0.76423312	0.988466345	0.671989035	0.815140427	0.843405971	1.333562998	1.385241667
glycylisoleucine	0.073380494	0.073380494	0.073380494	0.073380494	3.459468715	0.073380494	0.073380494	0.073380494	3.730213969	3.284085692	0.073380494	0.073380494	1.975398311	0.073380494	0.073380494	0.073380494	0.073380494	0.784604915	0.418274207	0.321407708	0.564380546	0.553104701	0.676401077	0.608106474	0.539674536	0.62367456	0.26822409	1.015045392	0.368046374	0.776530828	0.585429747	1	1.208604161
glycylleucine	0.062875166	0.346974791	1.15123865	1.331993414	24.81239982	0.404745174	0.46805435	1.082984288	24.77105063	23.29635638	0.062875166	0.703868658	14.43765759	0.062875166	0.062875166	0.519623445	0.206818318	0.534291983	0.563961468	0.395870331	0.473346354	0.428180949	0.356456082	0.607243336	0.514436172	0.871612301	0.655628661	0.755769982	0.717980135	0.722512231	0.76257129	1.560155813	1.539985163
glycylproline	0.33981279	0.78548887	1.029471944	0.857705947	17.39070209	1.235570158	1.46034478	1.865699903	18.59273435	17.79660663	0.282996741	1.691575469	16.01949934	1.117780821	1.147131505	1	0.510819209	0.563491121	0.378697403	0.374316765	0.457168843	0.407331349	0.399507433	0.555700517	0.296262548	1.141747467	0.429764012	0.902762418	0.565179626	1.06130363	0.876231421	1.63078238	2.141636629
glycylvaline	0.28980089	0.664233709	1.073308938	1.821151215	39.75468394	0.92180534	0.599646445	1.612664584	42.36312303	38.65436323	0.253720824	0.906811456	28.63198794	0.727974225	0.426084473	1.204072976	0.654346725	0.725701577	0.803557953	0.570127229	0.767711474	0.660219109	0.663476573	0.644499788	1.045115143	1.013962895	1.088697395	0.97159726	0.970442658	0.947609685	0.940257277	1.330916451	1.337749063
guanidinoacetate	0.304394305	0.174773933	0.861082289	0.401763256	0.999918251	1.359598237	0.90797301	1.386543855	0.989567612	1.066719489	1.612698398	0.697962257	1.245025908	2.140651726	0.141047892	0.67197247	0.522435293	1.067011113	0.978911791	1.846918034	0.939259721	1.273978145	1.292498458	1.174158937	1.22953445	0.739128236	0.521944408	0.651904078	0.86111872	0.858066184	1.005211648	0.880337198	0.679531429
guanine	0.974406962	0.74306238	1.366429788	0.913245771	25.23288805	1.448734222	1.932302744	3.465895883	26.51954898	23.65786229	0.289350595	0.979342705	1.416543581	1.535299159	0.224519063	0.917627816	0.278194529	0.70364148	0.813989715	0.434089881	0.917366543	0.67210767	0.590628298	0.461035829	0.681703824	0.982933284	0.723415018	0.554099596	1.250506692	0.916314635	0.766576774	1.109844056	1.138801695
guanosine 5'-monophosphate (5'-GMP)	0.449492512	0.449492512	1.954215738	0.449492512	0.449492512	2.008370797	0.449492512	0.449492512	0.449492512	0.449492512	0.449492512	0.449492512	0.449492512	0.449492512	0.449492512	0.449492512	0.982451665	2.264286069	1.825795237	0.512725802	2.815442369	2.00635829	2.437533789	1.246745747	5.183455905	0.926144568	3.483691128	0.978654459	3.368800483	1.095809628	0.627345524	0.401909249	0.888186238
histamine	0.211940869	0.211940869	0.240965202	7.48695788	1.558121421	1.463317834	0.383157744	0.960890491	1.517037406	3.916740133	0.211940869	0.511663817	77.21288265	0.211940869	0.211940869	3.933507656	0.211940869	0.948673189	0.809763258	1.547311113	0.991738729	0.90516075	1.488542111	0.817932047	1.786867977	0.547195478	0.802379581	0.471699922	0.875011862	0.705076897	0.861350342	0.64920527	0.72866658
histidine betaine (hercynine)*	13.16090564	2.428357333	0.350732858	1.76837402	1	0.961855304	9.324422258	1.710369883	1.041799816	1.125311315	4.4634705	1.532287678	0.630834365	0.617135443	0.225266993	5.801579231	0.922989491	2.16381319	2.062572858	2.034868428	1.749685569	0.524585993	0.602270228	0.372596848	4.212121299	0.230167845	0.17823749	0.190863604	0.17823749	1.143203761	1.57335407	0.684910615	0.291146628
homocitrulline	0.372577945	0.206937928	0.087452418	1.294679582	1.444769431	0.211587762	0.532846783	0.286121007	1.382360833	1.263075116	0.289835763	0.087452418	3.925500441	0.087452418	0.087452418	0.087452418	0.317559366	0.673859091	1.076114765	0.974846531	0.918159595	0.673028718	0.730271652	1.050214789	2.339420665	0.770837755	0.534048917	0.665397984	0.811553988	0.884617495	0.868487344	1.083004169	1.089127394
homostachydrine*	0.094502517	0.029480623	1.044910379	0.046293922	73.49265545	3.850687798	0.015700752	14.26615567	73.14089857	79.34804519	0.015700752	1.32367719	0.670676884	0.015700752	0.053944232	0.145932965	0.015700752	0.225366719	0.567510339	0.944571774	5.460530668	5.494875579	6.269479962	0.995112131	0.026088632	0.00704106	0.419473907	0.0168774	0.152487056	0.469044846	0.488594529	0.124650114	0.039705906
imidazole lactate	3.008366439	3.66504161	1.049682892	1.498144055	11.70858004	2.666349582	2.373668927	1.459910577	14.70362751	22.89132512	2.711525485	2.599779092	24.97651524	1.348350422	0.441924166	3.921444299	2.849363993	1.008640343	5.156836281	5.161303559	0.480501507	0.388695386	0.514594515	0.701290048	1.026964626	4.557198571	1.322130836	4.438311723	1.170562671	2.13802912	1.875185367	1.013403153	1.370043908
imidazole propionate	0.158371674	0.610882863	0.158371674	0.158371674	4.124765247	0.78937446	0.81597814	0.277910811	6.529845558	59.70415385	0.390765836	0.261416578	5.413475883	0.158371674	0.225205544	0.836124616	0.372217368	0.694394915	1.710552621	0.271015208	0.154546329	0.098870443	0.44103902	0.291425405	0.308204222	5.371746336	2.011037952	4.898288681	1.473756742	0.767805988	0.729552968	1.007393337	1.297573874
isoleucine	1.11805707	0.761250859	0.926400695	1.073599305	4.068476946	1.999716123	1.48970674	2.654267297	4.318687988	4.310163006	0.855844308	1.345244871	6.273517784	0.84280977	0.719131631	1.980315417	0.662566365	0.798941299	0.754796882	0.718924942	0.658622365	0.643994033	0.659425459	0.833716588	0.703961056	1.045520628	0.845113721	0.968555625	0.834260071	1.055786847	1.015209791	1.21343664	1.386501197
kynurenine	1.01212733	2.844585814	0.601980449	2.3560489	0.532735704	0.800552609	0.477612931	1.137601287	0.667737241	0.701850652	0.633938212	1.227486835	0.280858383	0.830559225	1.061583611	1.133083965	0.492130932	0.831043041	0.883214862	1.491123501	0.693755891	1.0137659	0.867981192	0.898095399	0.973688476	0.588145493	0.629701553	0.528911589	0.666673206	0.664331654	0.728328947	0.647324766	0.640198093
leucine	0.91319167	0.837326962	1.151285692	1.05718031	11.32325477	1.381565018	1.334208658	2.971355749	11.41205057	11.29909287	0.666221062	1.070979365	15.81638378	0.94281969	0.711929645	1.310205716	0.782977104	0.720685902	0.678966792	0.593043228	0.623743577	0.613388431	0.588219885	0.730499993	0.588804031	1.005210312	0.739313683	0.988344234	0.693911055	1.024156951	1.044202281	1.284397781	1.399765688
leucylalanine	0.209078762	0.450296841	2.374260278	1.33634599	2.591015565	0.356584202	1.027624726	2.082097518	1.046958116	0.972375274	0.194444882	1.053591771	0.552802111	0.759591537	0.462723409	0.542267211	0.71900233	0.10714374	0.516978074	0.10714374	0.293101084	0.487322087	0.680678111	0.561848456	0.618607088	0.745398025	2.436079868	0.975302321	2.246552453	1.699693014	1.129800656	1.063765009	1.325740936
leucylglutamine*	0.223311029	0.446997003	1.075869439	0.756845351	2.027772319	0.237629764	0.45161091	1	1.609757876	2.08540693	0.087767695	0.48211894	3.03131555	0.392389032	0.247913674	0.337036032	0.360241659	0.581467063	0.783958207	0.498215553	0.781234293	0.656045987	0.692591895	0.623166604	0.826029288	0.860350465	1.501558581	1.014176762	1.700332191	1.239289846	1.037569066	1.272973995	1.398186264
leucylglycine	0.73370927	0.8726362	2.269544465	1.459928558	5.611381918	0.558104012	1.045282946	2.44939734	6.146258518	5.623305354	0.393239727	0.954717054	3.857063828	1.108595719	0.518367589	0.807590507	1.108042909	0.548280396	0.644319859	0.415919681	0.739626453	0.824951468	0.951930295	0.828921878	0.882722236	1.769465828	2.920351945	1.918079835	2.676371908	2.845302612	2.581102511	2.83213872	4.254009731
lysine	0.676571151	0.995266965	1.751714711	1.51607782	13.08662369	1.004733035	0.725464395	1.822319243	13.44974074	12.70933831	0.769775082	0.903659749	7.001420361	1.588937183	0.715133278	1.093990283	1.063670968	0.782847808	0.838824869	0.784438252	0.697125432	0.719549528	0.66550873	0.83283328	0.57739435	1.066445144	0.854677933	1.063731017	0.817919384	1.048724826	1.077082836	1.214778102	1.393673178
lysylalanine	0.262562464	0.262562464	0.583188175	0.262562464	5.511774952	0.262562464	0.262562464	0.602175314	5.014364939	5.394951241	0.262562464	0.262562464	1.024256265	0.262562464	0.262562464	0.262562464	0.262562464	0.538399966	0.66364041	0.370516621	0.882859905	0.609657572	0.525595241	0.695694283	0.483232955	1.065421996	0.80656323	1.073757004	0.926013047	1.172701722	1.015291132	2.494823302	2.646890173
methionine sulfone	1.728507368	1.426850808	0.437610239	1.536002804	1.657204079	1.953010036	0.960597305	0.864830104	1.253396497	1.55623552	0.636607243	1.521262743	1.845329331	0.703928667	0.376361592	1.876779404	0.716014975	1.118780052	0.633767672	1.059350802	1.42651835	1.215860946	1.085739937	2.603878959	2.901790225	0.355520098	0.155687237	0.346969266	0.145684772	0.271589862	0.304495553	0.509278176	0.325106634
methionine sulfoxide	0.774523666	0.991060903	1.313067042	1.474468044	11.19049617	1.263194036	1.246377418	1.625618299	10.36387561	11.88895709	0.535389681	0.60741333	11.16348604	0.891978805	0.222631157	1.008939097	1.640600193	0.66380337	0.646852868	0.569205158	0.456656046	0.334830975	0.297665789	0.528028214	0.50438635	1.196473713	0.82877159	1.130409878	1.068204085	0.88842297	0.842924555	2.058723691	1.802453647
methylphosphate	5.727432364	6.399256407	2.63440005	4.094795089	0.72052083	4.212940219	3.373078651	5.424155659	0.686076808	0.73416461	3.089088333	2.792536125	0.286201096	2.850839091	1.515781543	6.773081175	3.361894332	1.179042886	0.892571549	0.877101425	0.998378722	1.098780186	1.031990223	0.820267788	0.921789321	0.888632714	1.020317692	0.899487839	0.93207811	1.035091351	0.793501925	1.042925251	1.075732571
N,N,N-trimethyl-alanylproline betaine (TMAP)	0.666572822	1.279624995	0.703008522	0.854311072	1.451886852	0.829701711	0.788536026	0.824644022	1.390177106	1.532210007	1.604394174	0.7519346	1.171337228	1.521405697	0.681551604	0.991060496	1.012249879	0.886466334	0.608200874	1.267683011	0.586915468	0.741036574	0.858147806	0.781343746	1.707958924	0.719809939	1.099587502	0.702470186	1.027378213	0.688857243	0.660615362	1.034023767	1.415029507
N,N-dimethyl-pro-pro	1.165032736	1.906254852	0.730358654	1.261202319	0.916700798	1.23050387	1.044832786	1.055147081	0.880004379	0.968356979	1.828406075	1.050264767	0.69721725	1.131923628	0.490950222	1.328932669	1.032322568	1.516477718	1.138399441	2.605639226	1.506627377	1.853948939	1.758011949	1.555155282	1.321205475	1.594961301	0.700228104	2.011842845	0.685197611	0.728197796	0.807795116	2.476118405	1.484082199
N1-methyladenosine	0.98933944	1.828495834	0.845688863	1.475164436	0.357848503	0.871389121	0.836152558	1.949360921	0.267468854	0.242238381	0.886632713	1.183671883	0.105996101	0.292584936	0.123390405	1.294218271	0.325001037	0.770089456	0.805674567	1.191315601	0.810060489	0.55072113	0.604931283	0.712959258	0.723366795	0.628002756	0.947499712	0.949305221	0.764428942	0.958363994	0.875213001	0.977297437	0.806886698
N2,N2-dimethylguanosine	1.661669032	0.21462107	0.237190541	0.57289934	4.448105985	0.21462107	0.764131988	0.804486935	5.491988525	5.727302091	0.21462107	0.21462107	1.418928955	0.261611553	0.21462107	1.20487759	0.21462107	0.308156999	0.308156999	0.308156999	0.308156999	0.308156999	0.308156999	0.308156999	0.308156999	0.308156999	0.308156999	0.308156999	0.308156999	0.308156999	0.308156999	0.42082044	0.308156999
N6,N6,N6-trimethyllysine	0.498275468	1.332124916	1.168746645	9.334995936	3.419779037	1.126053202	0.520917126	2.177349444	3.478423886	3.853895195	0.579712875	1.200237292	3.113162123	0.632498922	0.062132273	1.948257547	0.552742125	1.501708212	1.435013739	1.551419332	1.729932216	1.470765927	1.147166788	1.63523733	1.347701274	1.86745744	1.242172754	2.159713068	1.233244641	1.08368662	1.203645068	1.368856736	1.0593802
N6-carboxymethyllysine	0.863262112	0.891779056	0.775496605	0.945328591	7.194648923	1.173120072	0.650830381	0.732048791	7.557731729	8.371287273	1.232191751	1.032999598	10.78620167	1.222627949	0.734050235	1.952529913	0.425018536	1.02615938	1.135349545	0.950191523	1.314781853	1.018050638	0.919969599	0.708225139	1.469555908	1.133817831	1.120719812	0.992296835	1.0859784	0.978227018	1.0327238	0.997889924	0.852490611
N6-methyllysine	1.687756684	2.083427878	1.648878515	2.173002165	5.815404999	1	0.795924756	2.911158175	5.888416012	6.172269703	0.79491902	0.761150167	7.978069257	1.739721732	0.214847701	1.32884243	1.687155818	0.648058767	1.299724143	0.85552879	0.534439647	0.631490677	1.02322886	1.030569874	1.220815027	0.87253465	1.168157519	0.918760618	1.192441187	0.969741863	1.004501069	0.676742578	0.46022172
N-acetylarginine	0.917087013	2.271820739	1.652079276	0.84075073	2.696650599	4.262591544	0.805636417	2.035253748	2.682114571	3.013365798	0.688452972	5.417861383	2.190068728	1.534006474	2.242677114	1.802827525	1.787533245	0.919830185	1.055962078	0.677063921	0.951571504	0.742341075	0.843108758	0.502570013	0.581108094	1.109448557	0.986271561	1.068011903	0.962071637	1.033771544	0.918280494	0.963315297	0.994604731
N-acetylasparagine	0.496135871	0.237591246	0.312162795	1.062375447	3.805157529	0.663993373	0.157842254	0.614392219	3.428848828	4.485398894	0.280297566	0.459472259	2.739220948	0.246257044	0.157842254	1.160793356	0.157842254	0.726133047	0.366469067	1.070190694	1.097607634	0.941839188	0.682225112	0.845668184	0.457906755	0.686852572	0.366469067	0.366469067	0.366469067	0.366469067	0.680410422	1.033405417	0.566198376
N-acetylglucosamine/N-acetylgalactosamine	2.021479042	0.638878394	2.150920494	6.605213996	1.258383022	3.368220801	1.919373812	2.821430917	1.217369722	1.094567882	1.241485369	1.821837391	0.602454867	1.177580502	0.313320081	5.999629864	1.177838828	1.05817022	0.85843928	1.171078916	0.786369146	0.94760126	0.868336739	0.990619349	0.356343974	1.369376469	0.817158524	1.360012038	0.833212262	1.278397301	1.283247461	1.176106751	1.237352616
N-acetylglucosaminylasparagine	1.948521508	0.922267666	0.901286089	1.281614786	0.253063396	1.071930692	1.195638154	0.915297096	0.111416256	0.327305071	0.488606316	1.522553583	0.111416256	0.855098674	0.399671088	2.430592579	1.509085388	0.837519245	0.628997073	0.979191153	1.082376667	1.348710832	1.484432397	1.001556977	1.567962702	0.905644584	1.203244064	0.88757671	1.117454191	0.99046731	0.947761032	0.748533015	1.039804836
N-acetylglutamine	0.529378525	0.894935957	0.452585813	0.325605622	6.719902652	0.69991835	0.605888696	0.545115829	7.101447822	7.769760666	0.385039879	1.031455345	15.49746825	0.549872585	0.279379636	0.491852512	0.420628613	0.623797719	1.192903114	2.682885136	1.072691276	1.072138802	0.943000285	1.063248521	0.634107534	1.94756307	0.292253535	2.243993308	0.299386299	1.151020387	1.331039808	2.826160488	1.445057438
N-acetylmethionine sulfoxide	0.205982214	0.886978087	1.429914169	1.326465813	21.99183927	0.45846899	0.603700618	1.333891849	21.48446787	22.73480557	0.424547304	0.461063686	37.1444233	0.467844923	0.111646291	0.538386841	0.627889873	0.754347847	0.613593592	0.562806139	0.705563774	0.561777289	0.582667404	0.476852488	1.19728665	0.554409194	0.66420531	0.59292075	0.688437587	0.352569407	0.389448224	0.605369188	0.363174224
N-acetylputrescine	1.331805301	1.843621405	1.003819802	2.776887049	1.538294745	0.81169469	0.997283944	1.494218335	1.972903962	2.435844792	1.598262515	1.602126855	3.346117057	0.944267612	1.008760876	3.629816291	1.357979318	0.291672918	0.840451497	0.728064359	0.806093955	0.568030289	0.474175382	0.291672918	0.291672918	0.863323186	0.613050962	0.806187519	0.77629849	1.013823353	1.131911475	1.251212709	0.910050606
N-acetylserine	1.189287663	0.415952835	1.314005082	1.911116182	1.868751766	1.975546008	0.733641455	0.916502903	1.79296268	1.787499306	0.681212329	2.970039627	2.367627955	1.204185973	0.395606346	1.666724688	0.626895511	0.716712608	1.008630949	1.219901938	0.525327537	0.472167797	0.494951137	1.066167039	0.439216622	1.66167239	0.686848797	1.484348336	0.652149607	1.33025018	1.11099889	2.567427286	2.976144877
nicotinamide	1.418537376	1.463821417	1.46533513	1.058078984	0.624273691	5.260348557	1.197222717	2.113156865	0.524981185	0.720110245	1.893905865	1.851724899	1.959661434	0.445625677	0.48806205	15.10703526	0.545661166	0.813322371	0.630082456	0.418362879	1.042365956	1.122318366	0.998779471	0.957446088	1.748973434	1.006185776	1.273801014	1.073008023	1.429693882	1.153213368	1.098907292	1.112530067	1.379123706
nicotinamide ribonucleotide (NMN)	1.203939602	0.243130704	3.169967277	1.06347908	0.028036125	2.835032951	1.557167767	2.859564613	0.028036125	0.028036125	0.461037885	4.822731973	0.028130276	1.122084035	1.071868318	1.511100233	0.709398443	0.888601515	1.373710788	1.189031734	1.001435692	0.746123509	0.870684271	0.5995754	1.164283754	1.163892868	1.455634013	1.251547461	1.664756482	2.051842906	1.89113006	1.128102354	1.30589041
nicotinamide riboside	11.97806214	15.73784211	4.6837432	13.4585146	0.193416179	5.36153278	3.462003561	8.714715561	0.217485144	0.24811562	7.550125433	2.797982771	0.004508242	0.947949704	1.052050296	1.941829861	2.764382717	0.319053819	0.319053819	0.752170164	0.319053819	0.763995739	0.319053819	0.319053819	1.02890621	0.319053819	0.319053819	0.508225826	0.809174374	0.783977816	0.63399557	0.319053819	0.319053819
N-methylalanine	1.670893435	0.114928739	0.114928739	0.34825048	6.128377973	0.114928739	0.114928739	0.114928739	7.992817881	7.241861538	0.114928739	0.114928739	7.84837468	0.114928739	0.114928739	0.114928739	0.114928739	0.777121463	0.680947041	0.594319736	1.555698156	1.208767333	0.798027868	1.29318301	0.328491132	1.124802486	0.706499019	1.277771578	0.974768651	0.944961702	0.848772223	0.893213833	0.893474233
N-methyl-GABA	1.604703162	0.427705182	1.664489306	1.666426913	1.111900046	1.349580036	49.25930021	1.665936774	1.828776331	1.754842657	0.727090251	2.244653977	0.519749126	1.185032769	0.504634154	1.246647211	4.05358082	0.440457782	0.10010586	0.824015961	3.446042259	3.292607131	2.15719294	1.993184882	0.440855831	1.000527047	0.37504453	0.414294754	0.10010586	0.433906342	0.32254977	0.10010586	0.10010586
N-methylpipecolate	100.5745015	11.57701784	3.204514842	1.343590071	3.702683642	17.24637497	5.999057707	11.48482722	3.795398119	4.516251848	13.95722353	2.948052527	0.486886695	12.82468245	0.353200863	9.267703333	4.108427466	0.058341086	0.372110888	0.249913181	16.38453107	16.06619907	11.04838234	7.517861724	0.334134227	0.334558099	0.244489112	0.058341086	0.548466738	0.575275498	0.708023889	0.058341086	0.318586321
N-methylproline	30.17465854	2.419246434	0.597130769	0.455768894	8.18421108	5.6396785	0.838887979	7.061313937	7.463711015	9.259701236	2.029446365	2.758787524	1.569235868	0.78224652	0.83079252	1.686923976	0.320188534	0.153198116	0.194713261	0.170140543	11.07023572	12.28709101	9.241567307	9.174231027	0.142411835	0.421432113	0.233646143	0.47086742	0.149968721	0.493560375	0.578602711	0.238878816	0.262179819
ophthalmate	0.564363596	0.520782511	0.377429115	0.47179966	0.941696734	1.49832578	0.425630606	0.921321558	0.850310483	1.035394318	0.479517274	1.057019443	0.809351241	0.708552549	0.739467039	0.880259565	0.554983901	0.881835968	0.88047645	1.224743899	2.210975475	1.698440484	1.075149079	1.341086544	1	0.588230553	0.200314378	0.518892453	0.37198289	0.539502948	0.540692234	1.121162998	0.708062126
ornithine	0.309224479	1.482260581	0.909387473	0.757522262	49.98553074	1.383143599	0.383221366	1.177268912	49.68598166	47.25064963	0.331540496	1.38718753	54.72336278	1.75037677	0.318375458	1.329777467	1.259588605	0.799581872	1.000325096	1.12907362	1.854308106	1.428471216	0.987574434	1.294335193	0.814440509	1.827720202	0.803593239	2.126762931	0.877538237	0.667872328	0.764932957	1.233015494	0.850555047
o-tyrosine	1.106441239	0.853291589	1.147230532	1.687032629	2.879005107	1.622744	1.343188538	1.368107271	3.137480396	3.210587077	0.516337569	1.08805676	3.795823415	0.561479808	0.407459763	1.364566513	0.462729226	0.240913681	0.580944325	0.240913681	0.240913681	0.240913681	0.362777928	0.240913681	0.240913681	0.240913681	0.485589689	1.014459998	0.240913681	0.240913681	0.240913681	0.240913681	1.739775508
oxindolylalanine	1.086624384	0.568145021	1.502789303	1.285257223	1.921933909	1.729946919	0.735006944	3.209564567	2.249867991	2.122056592	1.046629529	1.847349468	1.850198507	0.356269764	0.202081827	1.86404947	0.196000973	0.379394418	0.761891911	1.108676367	0.676221855	0.618051143	0.470629879	0.374274398	0.169213473	1.113471837	0.639968367	1.425241458	0.649352458	1.048872807	1.041254588	2.103413747	1.987100531
phenethylamine	68.44172376	1.39008995	0.53122024	1.519146954	3.460178207	2.913011391	0.345845818	3.610481278	3.336513162	4.040352404	30.58187434	1.063834127	25.81233202	0.59628497	0.796809475	1.538838347	0.189648984	0.376191152	0.325909944	0.07507042	1.553472439	0.07507042	0.328694582	0.07507042	0.07507042	0.728385459	0.536983519	0.603707594	0.532361801	0.909413453	0.497548143	0.928367163	0.363694977
phenylalanine	1.738841461	0.989602465	1.010397535	1.639947411	6.479830009	1.571170058	1.186266211	2.047100065	6.712764447	6.304492432	0.566023621	0.755220084	7.589152566	0.837023569	0.395047004	1.460730803	0.648160302	0.758657207	0.729065237	0.648079251	0.599870329	0.581230831	0.560034255	0.747945522	0.598908533	1.112884818	0.776593994	1.033590849	0.728878216	1.033518226	1.084786866	1.368446948	1.454979321
phenylalanylglycine	0.062057867	0.137084193	0.381798153	0.291973418	4.952923615	0.148086573	0.282499777	0.38353813	5.242094607	4.791594754	0.062057867	0.180827709	3.328120966	0.113166554	0.09919354	0.245292127	0.114558379	0.725833759	0.918357182	0.394978048	0.524464277	0.468694389	0.29140776	0.798148493	0.626141053	1.768993648	1.009985713	1.629289968	1.298208433	2.044444857	1.991491627	3.043004614	2.688647867
proline	0.2987473	0.501843951	0.310678435	1.560487696	3.431634909	0.778966486	1.344931166	4.041851765	3.301586492	3.388611111	0.580198503	1.586750753	2.536263497	0.631885069	2.668882335	1.629468385	0.478956688	0.590899628	0.564670473	0.825614546	0.650042913	0.573462523	0.616456684	0.76596005	0.421480446	1.015777037	0.570582847	1.026840832	0.59625739	1.001038308	0.938662113	1.32667443	1.414141212
prolylalanine	1.133610931	0.4418732	0.070440758	0.070440758	56.72502767	1.216672177	1.175259803	1.185903353	55.0295806	52.69724262	1.116790885	0.070440758	85.35593495	0.070440758	0.070440758	0.719879822	0.539535316	0.37299148	0.352789221	0.36496704	0.24803981	0.422599347	0.358033623	0.681175541	0.246559769	0.788134977	0.224735203	0.647690531	0.316548833	0.743931956	0.64466058	2.117366041	2.200924919
prolylproline	0.054643103	0.15517453	0.553941115	2.354763839	20.35486322	0.556692663	1.089565256	4.859137334	19.28035788	21.20838196	0.370908368	0.782125144	55.38076737	1.009450187	1.458102952	1.0441862	0.25265089	0.547911479	0.565619591	0.699951967	0.52785782	0.5787402	0.449280596	0.577923124	0.245272922	1.337500565	0.517533265	1.229596756	0.505761814	0.949120007	0.994434752	2.153474412	2.227820692
propionylcarnitine (C3)	0.926390183	1.915298554	0.323218462	0.748783362	0.323218462	0.791361737	1.271692681	1.250911929	0.323218462	0.641880359	1.223896951	0.727533934	0.601372318	1.461677879	0.323218462	0.676650295	0.80911299	1.31354064	1.687694591	1.714180125	1.606427197	1.667565127	0.997195374	1.216509756	2.089414534	1.571698406	1.034109593	1.656311775	1.060524391	1.427732037	1.574437595	1.248201272	0.7677644
putrescine	0.260185298	0.665909934	0.116987432	0.026407012	1.48443425	0.026407012	0.026407012	0.226081272	1.928489596	2.343125907	1	0.343208988	23.36540816	0.372602146	0.026407012	0.026407012	0.975800533	0.848477058	1.325441144	1.458365696	0.958454685	1.089518306	0.763410937	1.295566022	0.394412846	1.144724308	0.910448962	1.448205249	0.795456576	0.983358007	1.213007281	2.248937756	1.109651674
pyridoxal	3.079157349	2.744669713	2.229293887	3.534792299	2.300764703	1.80002109	2.502400006	2.745482039	0.942225047	1.154108589	1.754409984	2.165596712	0.345522338	1.160160476	1.038379524	3.483608942	0.925335719	1.285394195	2.566898874	0.85691448	0.355586862	0.155510817	0.254468977	0.438276746	1.321921796	0.538890132	1.984295982	0.434092146	1.291086478	1.088593698	0.828096105	0.917134017	0.699799734
pyridoxamine	0.638972159	1.231594511	0.790108846	0.754044187	5.130973129	0.876315614	0.549655621	0.776103458	5.02843714	5.077093496	0.3175911	0.652795636	5.559808803	0.547690631	0.465312489	1.018203256	0.715117286	0.825291197	1.17118611	0.984278541	0.336704541	0.262648832	0.329949299	0.476820838	0.377726736	0.811524514	0.705062547	0.767767535	0.615499732	0.998284011	0.875986459	0.863670641	0.929878131
pyridoxamine phosphate	0.262055034	0.262055034	2.470314169	0.637254272	0.262055034	3.399931106	0.53954705	1.341674597	1.373377628	0.682339135	0.90837649	3.646041208	1	1.754625548	1.582763593	3.226189156	0.978596075	0.951282821	1.185007369	1.084473497	0.49744473	0.472845679	0.521841258	0.704632349	0.986136798	1.088084502	1.32917954	1.124816857	1.465293957	1.329112943	1.217201266	1.137404334	1.446509635
pyridoxine (vitamin B6)	1.517365778	0.110594773	0.090672212	0.362001555	2.025430629	1.207221596	0.533490749	0.838953979	1.798318537	2.30784681	0.729543506	0.634041057	2.1430534	0.353761924	0.090672212	2.060575612	0.280177682	0.744800299	1.241472835	0.963525537	0.133202944	0.126122519	0.270545524	0.667909268	0.500487509	0.514469466	1	0.626062369	0.91701702	1.353475498	1.285831094	0.594849361	0.478929439
S-adenosylmethionine (SAM)	0.51478793	0.404260336	1.004006407	1.306031527	0.285637066	1.12988512	0.216968628	1.20927758	0.386527134	0.585083402	0.37787698	1.323130488	0.191487459	0.995993593	0.147085142	0.910055823	0.898391668	2.648191939	2.949107008	2.745395709	6.536466377	4.739518308	3.203762321	1.972096574	2.316314055	0.722937955	2.218931706	1.163193538	2.107457332	2.769762883	2.092154504	1.234460211	0.704964294
serine	1.082271608	1.42821054	2.013763464	1.649239147	2.403351942	3.268912272	1.309840269	2.645893872	2.286068273	2.213390029	0.843396115	4.270210778	2.315126246	1.608169385	1.854311365	2.644829557	1.086475103	0.6516476	0.696140077	0.812579038	0.691384599	0.755333823	0.85038684	0.745999426	0.417155587	1.20709333	0.653386103	1.220706743	0.600337928	0.996112285	1.01680217	1.493438892	1.755392312
serotonin	604.4795617	5.640938583	3.10072823	2.07254696	0.060091339	5.811005556	2.491074164	5.20753028	0.060091339	0.060091339	475.6271786	12.64542242	0.060091339	24.04929924	13.48831246	7.798705523	1.622573789	0.145511729	0.145511729	0.145511729	0.145511729	0.145511729	0.167606935	0.145511729	0.373320555	0.145511729	0.145511729	0.145511729	0.145511729	0.145511729	0.145511729	0.145511729	0.145511729
S-methylcysteine	0.761506081	0.28315531	0.435705619	0.229107866	1.344498547	0.515790388	0.185049899	4.869040991	1.215499458	1.135887773	0.694585601	0.336226012	1.532983938	0.112330116	0.077117534	0.273251118	0.507707731	0.650959772	0.615176518	0.609600488	0.790474736	0.91172816	0.873285989	0.683008292	0.601638631	0.928789754	1.031649228	1.000038481	1.131728135	1.195687804	1.250327606	1.782807901	1.636819842
S-methylcysteine sulfoxide	0.086440773	0.086440773	0.278527744	0.086440773	0.098995577	0.202052324	0.991533298	5.184087757	0.086440773	0.086440773	0.086440773	0.086440773	0.086440773	0.086440773	0.086440773	0.086440773	0.156492581	0.373994297	0.406001645	0.42533292	1.271030852	1.739656774	1.740615756	0.506154355	0.31835414	0.719494666	1.001783407	0.801689431	0.981448297	1.562678741	1.603923495	1.290458239	0.999771468
S-methylmethionine	3.894077887	2.438025628	7.16220654	7.24082901	0.61754676	3.290435687	5.06162729	5.887809002	0.516897757	0.571386555	10.2278156	5.225823207	0.474259803	6.655496155	1.065420072	3.376102473	4.075907903	1.30225751	1.47235011	1.421660316	8.755008675	9.117951292	5.113665869	1.084013511	0.474253407	1.4381639	0.66378768	1.465043455	0.597806401	2.492392824	2.768004183	0.759835034	0.519242328
spermidine	1.34720237	2.286871789	2.823595876	3.455698856	3.670897621	3.001143501	0.990500772	5.561589793	3.419346407	4.854217205	1.025184253	6.972359942	1.863504069	4.25219103	0.90320262	1.884530879	0.367654706	0.943997928	0.82360008	0.449217148	0.611148616	0.419134874	0.735560353	0.572637366	1.923925685	1.086309747	1.356631549	1.262179029	1.215130973	1.439754551	1.255216448	1.395263058	1.920739836
stachydrine	0.316868042	2.570209186	0.231282594	0.820777254	55.93203867	1.264585877	1.04792898	1.412792795	56.51045684	60.58097244	0.891916731	7.239361434	5.48358316	1.205194758	0.34414519	0.760283953	0.261335222	0.330377558	0.375936674	0.523928139	11.54577523	17.84230927	13.58738377	5.241787257	0.288474761	0.512359625	0.312186315	0.515994813	0.268588984	0.631148163	0.649405034	0.336149246	0.349399648
taurine	0.215415009	1.192347891	1.361008377	0.493564979	1.287430957	0.689213294	0.48356869	0.672046066	1.649584892	2.951791569	1.482831876	0.591408856	1.047218841	1.000916087	0.215415009	0.639228264	1.014756	1.006480893	0.610461066	0.773784003	1.3502669	1.153529354	1.196395381	0.663735972	3.748832932	1.894902901	1.801559279	2.083391972	2.05454098	1.601676879	1.719865319	1.299917616	0.881105166
thiamin (vitamin B1)	0.589114803	0.739018042	0.58146431	0.964672309	1.436670926	0.321036525	0.453648801	0.938490628	1.258990383	1.491725803	0.353841141	0.298110591	1.955738325	0.548278431	0.027648619	0.218013991	0.238089392	0.543226125	0.524264796	0.480635672	0.574770636	0.455772073	0.425805605	0.38849798	0.587035043	1.196844933	0.897285985	0.925116728	0.96214217	0.767626743	0.907460232	1.119208705	1.172075454
thioproline	0.091469015	0.197200537	0.12215246	0.091469015	1.641342126	0.091469015	0.091469015	0.091469015	1.667469858	1.177335593	0.091469015	0.39821565	1.056997339	0.315232835	0.892218934	0.091469015	0.235715101	0.417120264	0.412704302	1.074511786	0.383316501	0.478248443	0.381381523	0.723425989	0.253807732	1.555497623	0.455559683	1.289974513	0.458316646	0.985668826	0.992145752	1.406018122	1.519302347
threonine	1.246149482	1.197958679	1.54912968	1.405846374	4.381479938	3.513998092	1.291463732	1.845022051	4.107390271	4.194639054	0.973296225	3.272008224	5.012959973	1.37903179	1.537540225	2.351417995	0.877882335	0.637390733	0.703624253	0.769109505	0.624244201	0.570516537	0.587861327	0.750892414	0.402433231	1.284083384	0.672002381	1.263598879	0.643618732	0.920650825	0.986794874	1.622647278	1.814716394
trans-4-hydroxyproline	1.07531328	0.261534075	0.454513923	1.246876611	1.778442259	0.543779624	2.445216885	1.423965029	1.658169188	1.707604895	0.552673488	0.644186365	2.832886267	0.408012623	0.079183076	1.079122554	0.270313136	0.686039539	1.074218952	1.215568102	0.849376823	0.83396481	0.991138067	1.003316147	0.561224037	0.684776046	0.612268083	0.692268678	0.596487343	0.492279513	0.556974201	1.183429501	1.018944842
trigonelline (N'-methylnicotinate)	1.046589897	0.920131145	3.02906622	7.455534744	1.123062796	2.386724774	2.699033635	1.90844151	1.030789618	1.119474117	0.712915654	2.28386257	0.884728855	1.395932833	0.969210382	4.706519665	0.888345333	0.946903495	0.80258028	1.565564945	0.579320687	0.529204236	0.217275159	0.205907515	0.170717976	2.403991592	0.538925177	2.745727576	0.466845528	0.547496378	0.613808219	0.469476316	0.279451415
trimethylamine N-oxide	2.941306224	0.789682415	0.645020634	1.854207548	1.254321185	2.658625708	0.837113628	1.274650475	1.361536972	1.303721815	1.346221651	1.208141684	1.875805639	0.570731006	0.844639567	1.194612083	0.95416084	0.472814268	0.264633065	0.368667439	11.24631215	10.29473444	10.29262683	7.819845213	4.011633538	0.53368448	1.052782599	0.492529977	1.098420748	0.911725496	0.697261385	0.613098704	0.303458683
tryptamine	367.3158491	1.098321253	0.901678747	0.217760705	8.041456309	1.158181009	1.352442472	1.735762304	7.015918321	13.24094126	205.5111257	1.141125281	209.9145679	2.509487148	0.27101492	2.426395334	0.220138527	0.014989883	0.014989883	0.014989883	0.023345068	0.014989883	0.014989883	0.044818519	0.014989883	0.014989883	0.014989883	0.014989883	0.014989883	0.014989883	0.014989883	0.048604772	0.014989883
tryptophan	0.716192123	0.480962463	0.459997816	1.303442059	1.060207416	0.971627411	0.887640551	1.641047372	1.171429613	1.028510835	0.834300356	0.766439252	0.299811813	0.529560315	0.52901076	1.250700168	0.336689712	0.628639594	0.701856307	0.573573845	0.599695355	0.560563575	0.545411916	0.604042839	0.558388393	1.196480905	0.816671817	1.214392709	0.804822673	1.324733554	1.139224818	1.631401281	1.688757581
tyramine	69.96053838	33.96430343	7.309514728	4.323174669	62.72523783	54.79266897	2.074893524	87.09172443	65.4911118	67.92549769	6.025239077	6.746580559	213.2373493	4.105015437	2.910268749	25.06054414	1.96455592	0.404502525	1.172451917	0.729537044	7.702153909	0.122330246	0.299156948	0.249471558	0.245000309	3.687021384	0.164881145	4.594321761	0.36928996	0.689104067	1.415128563	34.29774334	35.03554586
tyrosine	1.306041019	1.593599173	0.892206334	0.932498345	7.245216046	1.781392376	0.931775283	1.064291011	6.503509025	8.072365477	0.635130465	0.608382133	3.649269838	0.855024425	0.292635061	0.940579101	0.77837078	0.80566776	0.81493587	0.797469535	0.632840439	0.651120087	0.605591207	0.952096844	0.706246215	1.4735938	1.193584541	1.315728735	0.89632967	1.473666677	1.341110055	1.625167234	2.100759821
urea	0.070120114	0.070120114	0.070120114	0.070120114	86.47517044	0.177329059	0.070120114	0.070120114	88.18163312	83.49711051	0.070120114	0.070120114	0.523455081	0.070120114	0.070120114	0.42078473	0.070120114	0.661610413	0.819467277	0.844374986	1.405516422	1.05564032	1.142118338	0.58540496	0.172259813	0.657378114	1.273827236	0.704840556	1.027352797	1.072324491	1.055218492	0.748639276	0.785740354
valine	0.920629893	0.611621199	1.036171709	0.987960498	5.603139968	1.809759376	1.133706769	2.602676949	5.4265412	5.273494976	0.658805939	1.684570604	7.304727408	1.012039502	0.970861585	1.718884556	0.698313287	0.624467125	0.596825863	0.620565147	0.587097373	0.560984586	0.51645848	0.655192405	0.454093894	1.056798778	0.661234791	1.001718551	0.616449269	1.046622274	1.058362129	1.430955056	1.607733675
valylglutamine	0.464321804	0.696089634	1.074280079	0.516669884	18.96960131	0.487243438	1.069735407	0.939947022	17.52794547	18.53787314	0.10206293	0.10206293	30.90685771	0.10206293	0.10206293	0.10206293	0.787791825	0.713348927	0.696761363	0.312712471	0.569274259	0.503144129	0.532916332	0.807349289	0.967792263	0.91606736	0.909658189	0.829934763	0.982481849	1.210442371	1.019395819	1.669628327	1.884290327
X-14056	0.924119988	2.765878312	0.401791504	0.412327728	2.399491919	0.849507029	0.327641296	0.781939207	2.75729225	2.325642341	0.645353925	1.637025996	0.593643953	0.950277965	0.656850277	0.649951521	3.372734255	1.21059085	2.083164082	1.513903653	1.941141287	1.486184386	1.287457663	1.075716698	1.964327726	1.612816168	1.349431576	1.389695315	1.316577417	1.556406609	1.359186615	1.740148702	2.056031094
X-23639	8.952208942	4.127216806	5.180160737	3.223509081	1.336391072	10.72242284	5.023464941	4.06548767	1.421145869	1.149895092	5.344112745	6.66227445	1.377502513	7.563213746	1.10113718	7.150882673	3.970625529	0.83594274	0.437055044	0.318451229	1.822256472	1.316076339	1.528853238	1.744499684	0.793618277	1.044261196	0.474051668	1.111407657	0.393621351	0.536811944	0.583657884	1.428619747	0.741140093
X-24425	1.638396259	0.422681544	0.650774569	4.30621903	1.383045463	1.168171701	3.956311784	1.421011642	1.190113832	1.40092037	1.327347807	0.293743623	1.697087847	3.917168539	0.027535434	1.018633852	0.184790732	0.810425165	1.925501374	0.799590367	4.919718719	0.907183942	0.775749714	0.68293707	0.412951237	0.721613272	0.867586066	0.785348786	0.8754954	0.78713069	1.744252334	0.978750277	0.526873645
xanthine	1.627531014	0.567323632	0.48960637	1.573715035	31.63738513	0.523334664	3.387522663	1.309962897	35.45196852	43.66931064	0.343042161	0.243255696	112.2369192	0.49833677	0.13325544	0.618869473	0.921505514	1.005362526	0.968110942	1.253248529	1.051808776	0.999815671	0.887648696	0.769846261	1.184369704	1.063571896	1.261061756	1.014785353	1.319064603	1.260110795	1.348738345	1.259552878	1.000184329
(R)-3-hydroxybutyrylcarnitine	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	1.086296707	1.829058121	2.002266388	1.898676527	1.35579106	1.061954952	0.528910739	1.626838233	2.003437789	1.315798242	2.158825022	1.557158374	1.203095323	1.134319065	1.634381583	1.629548809
(S)-3-hydroxybutyrylcarnitine	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	1.718369592	2.852897992	10.69948771	3.402791092	3.415141646	1.633426435	0.865049247	5.40122069	1.3073485	1.043865426	1.349280379	1.219664918	1.369574278	1.283074258	2.337767345	1.455294085
1-methylhistamine	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.732994162	0.546809132	1.176416326	1.287371087	1.236956931	2.824541952	0.81603049	0.28467208	0.29575333	0.385602654	0.233786959	0.509615048	0.714934	0.937457793	0.521015261	0.541609731
2-aminoheptanoate	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.379916756	0.379916756	0.379916756	0.379916756	0.733628248	0.379916756	0.379916756	1.510857359	1.152415612	0.379916756	0.379916756	0.379916756	0.641754378	0.867560127	0.379916756	0.548166227
2-methylbutyrylcarnitine (C5)	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	1.047932845	1.120772768	2.185456736	1.977576755	1.135115444	0.613964293	0.754585657	1.883308812	2.224979162	1.141051616	2.280094123	1.355821697	0.927967091	1.036933144	1.621998574	0.946547564
2-methylmalonylcarnitine (C4-DC)	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.905186857	1.010790935	0.984223189	1.245487841	1.841888698	1.24819637	0.937389201	2.077484009	1.061795188	1.811128933	1.381459463	1.921546803	1.342062405	1.732479301	1.362903016	0.924058573
3-aminoisobutyrate	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.538563362	0.633285504	0.73533835	0.23957929	0.634179796	1.033823037	0.416705726	0.544753437	0.806644027	0.23957929	0.930600805	0.23957929	0.890412285	0.378701656	0.43825405	0.23957929
3-hydroxyhexanoylcarnitine (1)	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	1.163771626	1.784545835	3.658742592	1.256163336	1.773779884	1.078311828	0.322644246	1.707003172	1.997491375	1.401475791	2.401722097	1.926092603	0.93535558	0.806207373	1.753074106	0.932488692
3-hydroxyhexanoylcarnitine (2)	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	1.364477622	1.414677492	3.567360195	1.355776461	2.011701335	1.269991516	0.541473254	1.63744057	1.774289849	1.122756477	2.355760141	1.472004996	0.868340678	0.842212349	1.432801542	0.829099712
3-hydroxyoctanoylcarnitine (1)	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	3.215098015	2.744421606	5.559612071	1.931187843	2.697954439	2.760622734	2.796337019	3.293909094	1.640967759	1.816420134	1.751054644	2.006700355	0.990647327	0.881121423	2.822819804	0.937569562
3-hydroxyoctanoylcarnitine (2)	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	1.770058961	1.551143592	3.118235122	0.995147342	1.88433746	1.685502157	1.055260909	2.890276467	1.198419869	1.189823118	1.51843462	1.251005262	0.622756025	0.644057956	1.171434411	0.716014733
5-(galactosylhydroxy)-lysine	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.818228759	0.872928276	0.942213046	1.535731126	1.439598078	1.154289514	0.980118198	0.575634868	0.913497937	0.928146451	0.819978705	1.012541416	1.202567397	1.347930596	1.148428851	0.911998941
5-hydroxylysine	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.857506757	0.721524019	1.279736336	1.199639975	0.94225101	0.554625357	0.693838752	0.19791031	0.19791031	0.718365155	0.334020679	0.793680675	0.585878971	0.836258873	0.475164491	0.396147674
5-methylcytidine	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.790734093	0.769577513	0.885561018	0.483635124	0.483635124	0.483635124	0.483635124	0.483635124	1.28461281	0.483635124	0.879966346	0.793970528	1.070596652	0.742291973	1.021061391	0.916445326
7-methylguanine	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.769001604	1.097314517	0.936557573	0.7360962	0.698553633	0.525853723	0.625384294	0.93652535	0.816178808	0.978201232	0.566460392	0.783452094	0.786624582	0.645160345	1.066433295	0.801034061
adipoylcarnitine (C6-DC)	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.460536288	0.342502789	1.034729259	1.25924964	0.812133314	0.817191345	0.66184848	0.413958122	0.611080835	0.606371927	0.564787929	0.520832446	0.373604571	0.342502789	0.441155683	0.795873532
AICA ribonucleotide	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.688080892	0.901681431	0.750451756	0.994671032	0.658868748	0.818378735	0.409044962	1.100112324	0.602277242	0.949499302	0.773870492	1.048213621	1.327326047	0.815064425	0.493566912	0.765835279
anserine	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.939617557	0.838406281	0.847980644	0.982863305	0.932969456	1.243249321	0.831256392	1.732138624	1.102435762	1.615213336	0.950688921	1.570661098	1.110862242	1.055406607	0.91746867	1.074293891
benzoylcarnitine*	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	2.349290148	2.585942091	4.28634285	2.864213655	2.900397161	1.578924103	1.530580766	1.291270091	0.856146651	0.332604435	0.94987261	0.350735809	0.409257029	0.393636607	0.616438045	0.404536249
beta-hydroxyisovaleroylcarnitine	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	1.399905707	1.030164439	1.197279277	1.252812883	1.344618286	1.200388711	0.997736801	0.666757731	1.162330861	0.94760044	1.297802147	1.141976445	1.457847936	1.154186809	1.005863709	0.850548371
butenoylcarnitine (C4:1)	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	1.159653651	0.883224508	2.259320722	1.58848427	0.8917542	0.842865254	0.644498929	7.572152683	1.848886365	2.438477818	2.038129404	2.586765427	2.295274473	2.181023047	1.747575296	1.999576741
carnosine	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.940480742	0.857654291	0.840714171	1.018213796	0.918605614	1.001909299	0.868982059	0.879178032	0.933160501	1.057826997	0.884613186	0.992366907	0.878221522	0.82180656	0.927923665	1.014211166
C-glycosyltryptophan	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	1.331833745	1.212708694	1.278940827	1.237628166	1.334573553	1.179832817	0.862652482	1.333232874	0.866718358	0.800186672	0.858374727	0.850142516	1.028405422	0.910701418	0.852922508	0.761071338
creatine	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	1.019295275	1.037599876	0.999972539	0.958372405	0.849053627	0.941400273	0.93109123	1.113902116	0.980193251	1.1028457	0.961890264	1.006730493	0.997129998	0.981680777	0.962695455	1.031175528
creatinine	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.978059128	1.079841798	0.953079334	0.77203463	0.631246021	0.674066485	0.866798194	0.9918545	1.151070973	1.073182814	1.014999656	0.991393327	0.982203331	0.940451284	1.065729403	1.084093182
cyclo(gly-pro)	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.246197809	0.246197809	0.246197809	0.246197809	0.246197809	0.246197809	0.246197809	0.246197809	0.246197809	0.246197809	0.246197809	0.246197809	0.246197809	0.246197809	0.246197809	0.246197809
cytidine 5'-diphosphocholine	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	1.181339615	1.241212109	0.455779711	1.439248952	1.280801768	1.031860488	0.942949615	1.077040794	0.913992478	1.254145529	1.074777749	1.225463995	0.817440648	0.554057989	0.647234401	1.047287839
dihydroxyacetone phosphate (DHAP)	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	1.020621221	0.722369649	0.573748209	1.356264712	1.235191843	1.307261889	1.052518415	1.053516179	0.852584777	1.328948796	0.770202949	1.357487323	0.802798109	0.789950541	0.703624504	0.851184161
dimethyl sulfone	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.926573272	1.107263821	2.419324885	2.33712634	3.229692105	2.857833994	2.055995192	0.436263686	0.682906814	0.350517862	0.64760164	0.17002287	0.520771909	0.509310124	0.48704377	0.491728777
dopamine	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.619568351	0.315521117	1.064338646	1.173115763	0.389655987	2.392401414	0.99851328	0.197819972	0.230502788	0.521988905	0.214057105	0.537275057	0.623972898	0.793992872	0.448155271	0.523845452
fagomine	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.940220608	0.408542317	0.871209572	0.946725116	1.051876501	0.408542317	0.548572025	0.408542317	1.116175976	0.727242924	0.969221084	0.999500992	1.160245326	0.840813615	1.184806954	1.059306495
formiminoglutamate	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.800604399	0.94250255	0.753520204	0.658505094	0.762712499	0.387072781	0.833921204	0.958197281	0.921914617	0.785274553	1.007105901	1.060692533	1.294990784	1.000813974	1.655286622	1.233694788
gamma-carboxyglutamate	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	1.135263554	0.863140196	0.990196365	1.007233672	1.246319979	1.828190305	0.837408648	1.007574206	0.900391347	0.694874176	0.825484661	0.824973861	0.935615261	1.108685994	1.036253495	0.992766328
gamma-glutamylserine	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.943446005	0.897486913	2.651309418	1.078503304	1.235866044	1.574510456	0.903715575	0.326394226	1.292894274	0.552544793	1.261158626	0.440149066	0.926954951	0.918625842	1.912304514	1.270599736
gamma-glutamylthreonine	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.955913823	0.923383372	1.064138166	1.231098711	0.727840277	0.668345196	1.272360058	0.631205956	1.443388271	0.9700788	1.403797107	0.88004464	1.121479647	1.146494277	1.355710222	0.893293956
glutarylcarnitine (C5-DC)	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	1.23538052	1.843867162	1.555820711	1.728786377	1.454620857	0.879826494	1.677572294	0.898333333	1.865248784	1.310870743	2.006963646	1.193042321	1.881690076	2.177460296	0.995772514	0.726525291
hexanoylcarnitine (C6)	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.877600837	1.159338508	2.873840044	1	1.042365177	1.175049213	0.849443264	1.123296942	1.911527923	0.881336756	2.447091049	1.274024551	0.414211266	0.4697712	1.601862605	0.960247896
histidine methyl ester	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.639453804	0.4778028	0.202783212	0.413581464	0.194524247	0.194524247	0.275596139	0.534442742	0.959924802	0.771848559	0.58602185	0.867575678	1.181524755	0.771488831	1.509468736	2.183153387
homoarginine	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.887646239	1.203182685	1.828035463	3.242580584	1.356410776	0.957221618	2.016590303	2.492292544	1.302592384	0.653234659	1.217558993	0.879598606	1.216731758	1.409178839	0.906274233	0.551957492
homocysteine	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.687670173	0.809666601	0.433598462	0.501416278	0.485159205	0.557078388	0.586627631	0.507971534	1.920238141	1.302454029	1.932907419	0.976449644	1.796295349	1.496386852	1.635670056	2.000305166
hydroxyasparagine**	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.971592771	1.12019862	1.195763549	1.025698774	0.761007953	0.752503986	0.852687705	0.589355965	0.882194334	0.928985567	1.02324272	0.835082746	0.856551379	1.062850237	1.294879418	1.412731196
hydroxy-N6,N6,N6-trimethyllysine*	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.800238281	1.078076999	2.237150565	4.195400137	2.790389402	1.03468839	0.955933803	5.185307848	2.732878968	0.315618549	3.17928379	1.421461377	1.556689319	1.777602957	2.272996615	0.995481844
isocitrate	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.998561848	0.672726484	1.169611453	1.069876947	1.109449987	0.798243545	1.299056665	1.291662628	1.077489456	0.880220353	0.966160758	0.798232694	1.025872259	0.892417874	0.736732184	0.902717875
lanthionine	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.242103503	0.242103503	1.284717578	1	0.242103503	0.339259993	0.242103503	0.624125469	0.242103503	0.242103503	0.242103503	0.242103503	0.242103503	0.338764854	0.242103503	0.242103503
malonylcarnitine	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.680762374	1.012758238	1.99631507	1.165493544	1.399691247	1.370692489	0.626617983	1.066321032	2.853818697	1.155914835	2.676282663	1.467188847	2.641049678	2.51114294	1.330286741	1.285080291
methionine	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.67413577	0.676486193	0.589628905	0.53754521	0.503722275	0.512566554	0.715118986	0.633502624	1.103110328	0.804397179	1.050667848	0.811496614	1.072482887	1.001686121	1.54102839	1.681783928
N,N,N-trimethyl-5-aminovalerate	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	1.146026327	1.321645946	1.661874417	1.032321228	1.062033752	0.923056634	0.393369186	0.67729923	1.474849911	1.594956756	1.509905642	1.471690966	1.094101632	1.148571965	1.36439724	1.283155465
N1-methylinosine	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.374769164	0.374769164	0.374769164	0.374769164	0.374769164	0.374769164	0.374769164	0.374769164	0.374769164	0.807308128	0.374769164	0.374769164	0.374769164	0.374769164	0.374769164	0.374769164
N-acetylaspartate (NAA)	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.848109652	0.771130216	1.070291452	1.438934089	1.29380405	2.096399685	0.875964557	1.34903	0.999182716	1.009699637	1.256661765	0.742675005	1.194326171	1.274014215	1.066435754	0.851303567
N-acetyl-aspartyl-glutamate (NAAG)	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.935267147	1.101767599	0.540418617	1.311835679	0.79839449	1.152156781	1.008755267	1.948653266	0.939146642	1.055830232	1.03089766	0.985245949	0.6496681	0.407585384	0.957708271	1.099377742
N-acetylcarnosine	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	1.029848364	0.814529149	0.779124011	1.10335609	0.913289925	1.10970318	0.632674861	0.920131402	1.082127791	1.122608346	0.88280159	1.258334346	0.965089499	0.971995124	0.943339001	0.968261541
N-acetylglycine	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	1.094412662	1.054623701	2.065819378	1.060937689	0.950583794	1.714917582	0.533278659	0.213870853	0.470462503	0.846995865	0.485870412	0.914172836	0.492090601	0.551982392	0.559316132	0.586559708
N-glycolylneuraminate	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	1.115067196	1.022564824	1.806608291	1.009480205	0.571187923	1.214778396	0.458404019	0.606625866	1.071656347	1.191814405	0.962667505	0.999854036	1.649935433	1.221378048	0.809478417	0.816331272
nicotinamide N-oxide	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.522916236	0.364194539	0.298005891	0.851725039	1.03150245	1.420039697	1.484197152	1.494091842	1.107280267	1.005667955	0.994332045	0.822687833	1.292871019	1.311181252	0.648645801	0.67499863
O-methyltyrosine	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.983113726	0.874376467	0.538949155	0.274126103	0.274126103	0.274126103	0.819014752	0.8341051	1.133963937	0.937774193	0.798038179	1.170909797	1.112157889	1.194618309	1.596042113	1.326915687
phenylacetylcarnitine	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	1.098091867	1.163753743	1.124907398	1.413550307	2.599367784	1.535379885	1.672977478	0.329008565	1.150910705	1.271605358	1.193835488	1.243233446	0.977062358	0.997369769	1.534562496	1.35869225
piperidine	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.829226943	0.606904811	0.441605127	0.597708182	0.472589342	0.385889303	1.046889576	1.184702722	11.43271755	1.601857611	11.29367046	1.332840817	3.768680271	3.241960829	2.8929824	3.049615828
pro-hydroxy-pro	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.90910797	1.052764968	0.882421212	0.932219973	1	0.980971087	0.863657399	0.399995263	0.652212175	0.559230317	0.647806592	0.855682528	0.65732287	0.849638972	1.054981425	0.849076886
prolylglycine	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.380445705	0.529822937	0.640987877	0.447849909	0.450427926	0.379342071	0.487323264	0.288193677	0.837391333	0.480179572	0.865911958	0.403822988	0.727961257	0.786698363	2.137718051	1.835118102
pterin	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.418370487	0.418370487	0.418370487	0.418370487	0.418370487	0.418370487	0.418370487	0.418370487	0.418370487	0.418370487	0.418370487	0.418370487	0.418370487	0.418370487	0.418370487	0.418370487
saccharopine	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.917514092	1.009992216	0.876156187	1.08979162	1.106014753	0.790713389	1.497585086	0.426091483	3.025322258	1.792619583	3.858869345	1.894298046	3.049642016	2.966511713	1.649709492	0.897768717
S-allylcysteine	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.387006595	0.387006595	0.387006595	0.387006595	0.387006595	0.387006595	0.387006595	0.387006595	0.387006595	0.387006595	0.387006595	0.387006595	0.387006595	0.387006595	0.387006595	0.387006595
sarcosine	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.498414482	0.495431572	0.597173496	0.563247345	0.840755094	1.183426295	1.067045007	0.264284499	0.264284499	0.264284499	0.264284499	0.264284499	0.290942869	0.264284499	0.628528602	0.833526278
spermine	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.990415694	0.623484171	0.228789398	0.763584189	0.381241282	0.785086162	0.723693924	1.491216796	1.016393364	2.69966475	1.089334337	2.487808935	1.053814007	0.827864913	1.524567792	2.368916583
succinylcarnitine (C4-DC)	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	1.271742293	0.842699742	0.456160315	1.480773159	1.584761156	1.443645128	1.376918262	1.574891932	1.010658429	1.753813664	0.987923298	1.636796965	1.246627311	1.529307726	0.998999535	1.129072804
thiamin monophosphate	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.448694859	0.448694859	0.448694859	0.448694859	0.448694859	0.448694859	0.448694859	0.448694859	0.448694859	0.448694859	0.448694859	0.448694859	0.448694859	0.448694859	0.448694859	0.448694859
tiglylcarnitine (C5:1-DC)	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	1.163070564	1.386034196	2.419908192	1.903757067	1.629950467	0.797643396	0.636438424	1.899037769	1.80971671	1.027615686	2.111186701	1.226932837	1.466067894	1.378049096	1.249246607	0.861910659
tryptophan betaine	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.366434755	7.824795458	3.665986659	0.127904682	0.127904682	0.127904682	0.127904682	0.127904682	0.127904682	0.127904682	0.127904682	0.127904682	0.127904682	0.127904682	0.127904682	0.127904682
uracil	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.277626291	0.667000942	2.005846975	1.234094905	1.031098352	0.736041084	0.648180726	0.101712782	1.155729502	0.155536295	0.968901648	0.273232174	0.419368388	0.583776037	1.08747505	0.534361025
urate	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	1.812254027	1.254535349	1.368964134	3.115682255	3.13030358	2.402734621	1.471555624	4.382363907	0.52048391	1.588330408	0.435773091	1.525943604	1.434814144	2.06473495	0.928928758	0.759612537
valylglycine	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.517484164	0.530675958	0.361473306	0.346054544	0.339652981	0.38107597	0.601361486	0.454977287	0.999131523	1.148853737	1.087025534	0.937089349	1.346358104	1.207057391	1.980164037	2.255271978
valylleucine	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.743717256	0.808226783	0.466032917	0.666134222	0.655413933	0.640994443	0.813083441	1.823329587	0.981790452	1.753264735	0.991328081	1.749006454	1.458655212	1.052708857	1.820708671	1.895634687
X-10457	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	1.469701567	0.934289702	0.673866027	1.221031275	0.588159307	0.658723968	0.888752594	14.06507407	0.662242897	1.027408574	0.695280899	1.223914693	0.669150505	0.658963	0.668155729	0.968202963
X-11787	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	1.048110601	0.527706215	0.605749518	0.871081603	0.792053187	0.735319395	1.140749819	1.101870047	0.797962261	0.74804483	0.738704398	0.988548466	0.868703232	0.681960551	0.841208128	0.95879686
X-12100	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.595652476	0.668676191	0.86621468	0.654238805	0.571763641	0.499600769	0.530408428	0.407346216	1.222952958	1.043184727	0.909064337	1.038827044	1.010656272	0.846684418	2.654200485	1.653403805
X-12101	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.794760068	1.712997121	2.170885441	1.220206647	0.840696796	0.510523514	0.488828058	1.416127741	1.195209404	0.681945772	1.462852523	1.043926375	0.520291056	0.576254245	1.088132455	0.705705354
X-12127	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.37507351	0.37507351	1	0.37507351	0.37507351	0.37507351	0.37507351	0.37507351	0.37507351	0.37507351	0.37507351	0.455119077	0.37507351	0.37507351	0.709081225	0.614781171
X-12798	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	1.192508199	0.907589216	0.938982693	1.569462382	1.891205258	1.934649933	0.102907872	0.041528854	7.399088649	0.597160579	7.513254591	0.512062194	1.416048164	1.644745822	5.688038909	5.019187309
X-15136	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.649738105	0.782493148	0.977585807	0.789978418	1.072195105	0.73639839	0.882459259	1.116179242	1.210075091	0.995392308	0.921580052	1.175466863	0.913529968	0.845098307	1.155650814	1.118735768
X-15161	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.862824929	0.837802033	3.148178265	1.289781241	1.548092188	0.948473683	2.82912685	0.142846314	0.899544181	0.105057679	0.582929102	0.225256662	0.312073212	0.537420123	1.955550362	0.904057735
X-15461	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	1.486514575	1.622800244	1.97893265	1.214183872	1.247983641	1.063070122	0.827004356	0.791864721	1.115271006	1.005984612	1.2596089	0.801022549	1.314961996	1.354738042	1.060719615	0.893923757
X-16580	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	1.049596421	0.900464474	1.061479187	0.502540022	0.592466531	1.003987163	0.596675975	1.455282181	0.325923971	0.325923971	0.325923971	0.325923971	0.325923971	0.325923971	0.325923971	0.325923971
X-22162	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.456274851	0.456274851	0.675178003	1.542216226	0.456274851	0.456274851	0.963479014	0.796324784	1.472805757	0.881913096	1.190359704	0.456274851	0.922649821	0.456274851	1.200073134	1.008137257
X-23593	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	1.511837702	1.584966043	1.146572664	0.916797667	1.188292062	0.972862977	1.092851063	0.728173812	2.186925132	1.258060158	2.499606476	1.182704365	0.63972255	0.839729199	1.213718504	0.860536119
X-23644	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.10547798	0.10547798	0.10547798	0.10547798	0.10547798	0.10547798	0.10547798	0.10547798	0.10547798	0.10547798	0.10547798	0.10547798	0.10547798	0.10547798	0.10547798	0.10547798
X-24243	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.550765933	1.42580232	0.672189554	0.837867056	1.427332016	1.624766693	0.713895462	0.348301524	0.919447803	0.655980484	0.994083273	0.813740096	1.394461815	1.604010772	0.811516328	0.500395552
X-24729	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.66878026	0.898680562	0.606163857	0.56595583	0.684225356	0.717531185	0.940447493	1.532969483	0.864517469	0.952409887	0.98401181	1.039771163	0.916337867	0.817826315	1.864594219	1.541951105
X-24812	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	5.504489155	2.225270315	4.29665285	1.331598704	2.682369754	1.496864531	4.18799556	9.915916621	0.721961465	0.724364906	0.781772394	0.628429053	0.590046475	0.56478069	0.581864232	0.418013454
X-25109	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	1.040456448	1.014800663	2.534639784	0.831912023	0.95368116	0.781819366	0.820751819	0.295519043	0.904238448	0.350652989	0.865112895	0.341841281	0.656335021	0.622722183	1.181239214	1.214368735
1-methyladenine	1.851002	0.761306046	0.469892062	0.136976937	5.812603832	1.528517076	1.914003935	0.733622637	6.142549421	6.147632086	1.539677356	0.938800294	6.011752365	0.852927824	0.689764095	0.783907518	1.456973302	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
1-methylnicotinamide	0.190293745	3.743438147	47.40901383	33.68175126	0.137058175	138.7879307	0.202020294	119.6117566	0.137058175	0.137058175	26.08214966	170.7907318	0.137058175	0.137058175	1.51346103	83.34987966	0.416382525	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
2,4-diaminobutyrate	0.295021153	0.295021153	0.295021153	0.295021153	0.450116245	0.53447334	0.439276867	1.29916024	0.452580895	0.295021153	0.295021153	0.295021153	0.295021153	0.383504631	0.295021153	0.540627342	0.295021153	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
2'-deoxyadenosine	0.453849364	0.158074616	1.222367473	0.496653038	1.662700435	0.182644122	0.889862218	0.870560426	1.326797076	0.895753758	0.211989536	0.152528461	0.189755576	0.781034097	0.97842307	0.176941678	0.33204092	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
2'-deoxycytidine	0.489347871	0.232540912	0.700243678	0.779746042	3.846859749	0.094686511	0.715341238	0.601509619	4.103470171	3.771699049	0.2017177	0.094686511	0.406905708	0.519848104	0.876725018	0.094686511	0.173843906	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
2-dimethylaminoethanol	6.145372647	3.637161071	3.104169008	3.158923679	2.448531013	4.116121979	3.658191381	4.499271214	2.352757095	2.916263346	1.21113638	3.346140945	4.604935551	1.445726503	2.728048609	3.046789829	3.28178298	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
2-hydroxyglutarate	0.840696775	0.528992217	0.504324051	0.65667511	5.537886666	0.641541559	1.28049648	1.094794799	5.805987896	6.565111304	0.693420957	0.546560743	7.395475771	0.92761519	0.500362397	0.720425224	0.854247508	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
2-methylserine	1.6217146	0.414889709	0.975529265	1.294036176	1.132116445	2.298042844	0.529250171	1.271991782	0.911980768	0.785013256	0.286959961	1.14133476	1.821808047	0.84990433	0.736186607	5.112995266	0.585093287	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
2'-O-methyladenosine	0.338158747	0.17151181	0.542083855	0.663117069	13.94207202	0.320269368	0.357207212	1.188340748	11.45071995	10.45823839	0.234168204	0.180899582	0.549446105	0.357059243	0.151866539	0.24541709	0.321874003	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
2-piperidinone	0.312183714	0.48321612	1.281816043	1.412309284	2.739565677	1.34277713	1.49196603	2.302460278	2.828038683	3.013014662	1.252265554	1.923770233	2.330898439	0.307698937	0.355632016	0.691934227	0.408142534	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
2-pyrrolidineacetic acid	0.255601327	0.058282922	0.058282922	0.058282922	3.263427159	0.058282922	0.058282922	0.058282922	3.049984199	3.22418401	0.058282922	0.058282922	2.933721201	0.058282922	0.058282922	0.058282922	0.058282922	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
2-pyrrolidinone	1.933288025	0.692646027	0.613950728	2.719685891	3.269404364	1.40628696	1.003893536	0.768222063	2.621626945	2.291647658	0.577802071	0.641028964	3.20199742	0.293829778	0.373735944	2.388372944	0.420755974	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
3-methylhistidine	2.168695185	8.180397078	1.425452926	2.209870268	0.598620532	2.094899001	0.442128142	2.04999551	0.634024958	0.741908014	1.699384621	2.814845662	0.538926276	4.88932172	0.565903454	3.029860497	1.120960459	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
3-methylcytidine	0.527210524	0.677057716	0.346441777	0.346441777	0.923926958	0.346441777	0.604292413	0.579493011	1.535974426	1.086546312	1.165433768	0.346441777	0.346441777	0.346441777	0.346441777	0.346441777	0.580834852	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
3-sulfo-alanine	0.258262043	0.258262043	0.258262043	0.258262043	1.713948735	0.258262043	0.258262043	0.258262043	1.470372973	1.535968462	0.258262043	0.258262043	1.242549823	0.258262043	0.404761328	0.258262043	0.258262043	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
4-acetamidobutanoate	2.222034635	1.149025593	0.652275497	1.169316762	4.217012474	1.594576391	0.821780316	1.932307379	3.832545114	3.611886511	0.571335576	1.124026987	6.907062851	0.557822244	0.595321564	1.055094526	0.370316466	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
4-methoxytyramine	0.316536879	0.316536879	0.316536879	0.316536879	0.316536879	0.316536879	0.316536879	0.316536879	0.881937723	0.316536879	0.316536879	0.545063583	0.316536879	0.316536879	0.316536879	0.416116603	0.316536879	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
5-methyl-2'-deoxycytidine	0.141365708	0.141365708	0.141365708	0.141365708	23.39078502	0.141365708	0.335539276	0.141365708	20.65679179	19.9894938	0.141365708	0.141365708	1.114149557	0.141365708	0.141365708	0.141365708	0.141365708	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
5-methylcytosine	1.696925965	2.231738952	0.860223512	1.329762076	27.87970736	2.006220151	1.203188118	1.270569217	27.31582132	27.70370588	1.840122607	0.916271455	34.10178858	0.857268282	0.167049845	2.1466257	0.992505082	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
5-methylthioribose**	3.810157747	0.289663413	1.009904325	0.289663413	0.289663413	2.313300132	1.311867279	0.289663413	0.289663413	0.289663413	1.51671973	0.289663413	0.289663413	1.719623395	0.289663413	0.289663413	0.289663413	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
acetylagmatine	2.764914605	0.456481893	0.192845166	0.192845166	0.192845166	0.192845166	0.192845166	0.192845166	0.192845166	0.192845166	0.192845166	0.192845166	0.192845166	0.192845166	0.192845166	0.192845166	0.192845166	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
ala-leu-ala	0.097597874	0.097597874	0.38006384	0.136873889	0.097597874	0.097597874	0.097597874	0.267857895	0.323942233	0.406600756	0.097597874	0.097597874	0.097597874	0.097597874	0.097597874	0.097597874	0.097597874	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
alanylhistidine	0.065100961	0.065100961	0.065100961	0.065100961	5.135396737	0.065100961	0.065100961	0.065100961	5.368487744	5.01445244	0.065100961	0.065100961	4.858949148	0.065100961	0.065100961	0.065100961	0.065100961	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
anthranilate	0.414831518	0.414831518	0.817648553	3.027414489	0.657703179	4.047146441	0.889030393	2.84307492	0.835179598	0.962914854	0.539892654	0.783869533	1	0.822024963	0.414831518	1.115488932	0.667462762	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
apigeninidin	0.606059124	1870.383577	0.606059124	0.606059124	0.606059124	0.680634566	0.606059124	0.606059124	0.606059124	0.606059124	0.606059124	0.606059124	0.606059124	0.606059124	0.606059124	0.809238941	41.78248655	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
argininosuccinate	1.41085338	5.150347969	2.492544337	1.180054232	0.453647806	1	1.139236947	2.104048909	0.431874683	0.444874652	0.338347631	1.969565051	0.06975221	1.400899002	0.450286306	0.799160854	0.281733464	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
benzoyl-O-glucose	2.054752361	0.285377032	1.191632366	1.083241555	0.083431998	1.343645402	10.10391001	4.802648954	0.083431998	0.083431998	0.083431998	0.80112541	0.083431998	1	0.083431998	0.896125922	0.083431998	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
beta-guanidinopropanoate	3.21729958	4.025022012	0.710973204	0.509260648	0.663441313	3.012953837	3.631422987	1.1068526	0.57359321	1.133923223	2.744097572	0.520968765	0.905010714	0.175650718	0.238656857	1.895171178	0.756555811	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
betaine aldehyde	6.947127029	1.115665136	0.95807071	0.823069251	0.667500051	3.750880312	0.455061707	0.821101695	0.559013101	0.51007185	0.434242932	4.366138367	1.241425867	1.244210976	4.347785821	0.978295825	3.031599623	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
beta-tyrosine	0.738318913	0.635016619	0.605399899	0.85416636	0.945929615	0.450481051	1.34531888	0.796441725	1.349422091	1.062359976	0.811984615	0.501761989	1.79383407	0.740347334	0.384798026	0.514020102	0.966394886	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
carboxyethyl-GABA	0.511590942	0.532126201	1.465624536	1.043942043	1.001788451	2.480877888	0.390085636	1.803349877	0.998211549	1.041983033	1.909095658	2.088312058	1.056873962	2.584014146	1.571532355	1.571647787	0.599423244	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
carboxymethylproline	1.784028586	0.864166314	2.803434544	1.714591065	5.127018345	1.509636601	1.950826895	3.480411614	5.721286769	5.859244994	1.248194989	5.883247955	5.734843007	3.15013211	3.907843418	3.283963322	0.283612722	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
cyanidin galactoside	0.543424563	2.035373931	0.928609312	23.04981662	0.033610992	5.105044865	2.001083674	5.159183137	0.033610992	0.033610992	6.137763367	0.76652828	0.033610992	1.648066818	0.211862116	12.97895945	2.399991813	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
cyclo(his-pro)	5.497238668	3.063442612	0.627595181	0.215209481	64.23862586	0.56087316	0.215209481	0.608110607	67.85897843	71.51242861	6.698493216	0.535527514	85.61833608	0.592317112	0.593757959	0.964387012	0.532105067	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
cyclo(leu-pro)	0.233672112	0.233672112	0.760799234	1.007550684	68.10324589	0.233672112	0.233672112	0.233672112	67.60407599	73.24607035	1	0.233672112	41.88432395	0.233672112	0.233672112	0.427041984	0.233672112	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
cyclo(pro-arg)*	0.212112704	0.486645331	0.212112704	0.212112704	44.18295269	0.23224148	0.508794073	0.212112704	47.2621675	47.96657925	0.67952066	0.241237276	13.92521222	1.071432076	0.212112704	0.28419902	0.212112704	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
cyclo(pro-val)	0.549494584	0.549494584	0.549494584	0.549494584	25.59229298	0.549494584	0.549494584	0.549494584	24.60293608	29.50914418	0.549494584	0.549494584	15.75456833	0.549494584	0.549494584	0.549494584	0.549494584	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
cytidine 2',3'-cyclic monophosphate	0.476261596	0.189040773	2.115919723	1.050243407	0.189040773	0.189040773	0.955840829	2.316771744	0.189040773	0.189040773	0.338866531	0.189040773	0.189040773	0.189040773	0.189040773	0.970593489	0.189040773	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
deoxymugineic acid	2.831697325	0.861558829	2.776946684	0.311075109	0.759111066	3.756896137	2.782433321	0.612324449	0.67820482	0.809810493	0.741037985	1.997359675	0.463025727	1.976366683	0.413870039	1.615771129	0.860562689	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
desmethylnaproxen	0.055351406	0.055351406	0.055351406	0.055351406	0.055351406	7.754261725	0.055351406	0.055351406	0.055351406	0.055351406	0.055351406	1.853272673	0.055351406	0.055351406	0.055351406	0.146727327	0.055351406	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
dihydroxyphenylalanine (DOPA)	1.05792571	0.411533559	0.102476986	1.361528847	3.17902597	1.273391001	0.421987838	0.567247887	2.522862769	3.193213832	1.631669858	0.261156109	2.930120873	0.102476986	0.102476986	0.840777766	0.404995139	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
ethanolamine	0.201550361	0.201550361	1.18286425	9.078192722	0.77364386	2.723146381	1.417163009	0.415943165	0.717197083	0.749676298	0.238844214	0.201550361	0.362157558	0.201550361	0.201550361	2.024304893	0.201550361	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
ethyl alpha-glucopyranoside	0.093132727	0.093132727	0.093132727	0.474249146	51.9170938	0.093132727	0.093132727	0.568706798	35.07030239	49.79396099	0.154807962	0.093132727	1.859578825	0.371951727	0.093132727	0.428643353	0.093132727	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
ethyl beta-glucopyranoside	0.482578861	17.27206549	0.269506724	2.856483593	3.988565581	2.633449655	2.876485269	2.520949239	5.276077356	6.682892303	1.559888064	0.510948401	0.746820911	0.151989072	0.020918159	3.120063805	0.126290306	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
feruloylputrescine	1.975302239	0.057306332	1.777264261	0.276205993	18.27289389	0.979935364	0.488163999	0.205895244	20.60678638	21.19428528	0.841901593	0.057306332	4.10682577	0.432631519	0.057306332	0.144963188	0.057306332	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
gamma-glutamyl-2-aminobutyrate	0.169105196	0.169105196	0.169105196	0.518397077	6.413762816	1.357602325	0.169105196	0.486079435	6.68111149	6.984816501	0.169105196	0.566131272	2.398063366	0.169105196	0.169105196	1.021741327	0.169105196	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
gamma-glutamylalanine	1.744185988	0.16098075	1.164909842	2.293185083	1.535789236	4.481079046	0.564040683	1.192029519	1.44958336	1.640839902	0.562342399	4.670330127	0.272693625	0.734372699	0.45654897	3.401308774	0.537273504	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
gamma-glutamyl-GABA	0.339422331	0.339422331	0.339422331	0.339422331	0.339422331	0.339422331	0.339422331	14.83019124	0.577023385	0.470490319	0.339422331	0.339422331	0.339422331	0.339422331	0.339422331	0.339422331	0.339422331	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
gamma-glutamylisoleucine*	35.29463502	9.205108294	0.350284624	0.606729288	2.584860969	2.348201927	0.381671291	4.005967041	2.578075146	2.991305308	2.946161794	0.538760584	3.466793816	0.837049263	1.127743084	1.034453853	0.470874733	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
gamma-glutamylleucine	0.120542027	0.120542027	0.367732609	0.631357262	4.052398229	1.058066004	0.602533511	1.238506668	4.03534878	4.303130326	0.702678074	0.251102224	1.748271149	0.869847056	0.92908644	0.50050794	0.291000523	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
gamma-glutamyltryptophan	0.10940877	0.10940877	0.10940877	0.10940877	0.340598065	0.10940877	0.10940877	0.10940877	0.225597889	0.348806987	0.10940877	0.10940877	0.121040124	0.10940877	0.10940877	0.10940877	0.10940877	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
glutamine conjugate of C7H12O2*	0.638564058	0.312420464	1.260485813	1.016741187	0.384737747	1.199372313	1.039208942	0.904767842	0.312420464	0.312420464	0.312420464	1.66422184	0.312420464	0.983258813	0.92144454	0.920735168	0.688151333	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
glycerol 3-phosphate	1.084323959	1.021021849	3.232144619	0.978978151	6.462405464	2.747189465	2.077475656	2.435708309	6.751053491	6.545192861	1.605831196	2.963588001	6.968807624	1.951628543	0.937410301	2.516956964	2.706092559	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
glycerophosphoethanolamine	1.050256558	0.990446748	0.857620533	0.841450085	4.173395689	1.436165336	0.563291874	1.410546385	4.357865419	5.598287008	1.064231397	1.009553252	2.967772346	1.261938348	0.591161768	1.552660248	0.890529955	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
guanidine	0.1602517	0.1602517	0.1602517	0.1602517	0.1602517	0.1602517	0.1602517	0.1602517	0.1602517	0.1602517	0.1602517	0.1602517	0.1602517	0.1602517	0.1602517	0.1602517	0.1602517	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
guanosine	0.990330478	1.135126389	1.590128909	2.046154982	0.41433339	0.926054971	0.71229468	1.061590288	0.34803765	0.241184232	0.577139341	1.053105695	0.055136513	0.622599227	0.38448111	0.821643715	0.568124075	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
guanosine 3'-monophosphate (3'-GMP)	0.289278805	0.289278805	0.289278805	0.289278805	0.915512364	0.289278805	0.289278805	0.289278805	0.846640329	0.622701556	0.289278805	0.289278805	0.289278805	0.289278805	0.289278805	0.289278805	0.289278805	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
histidylalanine	0.10736124	0.10736124	0.10736124	0.10736124	2.716700285	0.10736124	0.10736124	0.24847132	3.238633998	2.346219973	0.10736124	0.10736124	1.026521476	0.10736124	0.10736124	0.10736124	0.10736124	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
homoserine lactone	0.169067301	0.169067301	0.169067301	0.948288398	0.452190694	1.017194937	0.370959273	0.518778285	1.020212544	0.749599409	0.169067301	0.250087988	1.024485811	0.169067301	0.169067301	0.169067301	0.169067301	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
hypotaurine	0.174490568	0.174490568	0.569804576	0.174490568	0.174490568	0.174490568	0.174490568	0.174490568	0.174490568	0.174490568	0.4767866	0.174490568	0.174490568	0.977660657	0.174490568	0.174490568	0.679635766	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
hypoxanthine	4.611515749	1.282217047	0.608959644	1.483977613	12.5185252	0.769963281	4.840752504	2.695945622	13.18818653	18.19723388	0.419022565	0.238200095	31.25558852	0.44750306	1.003942237	0.924833212	2.47764021	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
inosine	14.45230135	28.37682686	1.03000698	7.058361792	0.372884982	2.265257145	1.567272212	2.913224562	0.401179891	0.277118093	0.965623253	1.213573555	0.047543276	1.671036255	1.459289231	3.010613131	12.95743355	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
lotaustralin	0.037248658	0.205681585	8.527716025	0.155405543	0.037248658	13.22269234	0.037248658	15.9638815	0.037248658	0.037248658	5.228479164	3.896705516	0.037248658	0.037248658	0.172644587	13.91751524	0.037248658	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
luteolin 7-O-glucoside	138.8296002	416.8822869	4.765941781	96.00616409	0.206644394	2.24313334	12.33828682	1.805274299	0.018615791	0.018615791	32.54131499	0.634918996	0.018615791	7.19731606	0.088025022	3.559752265	69.71137078	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
lysylleucine	0.179027409	0.179027409	0.916882004	0.696022961	4.675070443	0.179027409	0.293982387	0.954618108	4.602408483	4.51314869	0.179027409	0.220414137	0.999787284	0.23353811	0.179027409	0.179027409	0.179027409	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
maltotetraose	0.051491374	0.504741582	2.57114874	0.626670276	0.073428684	0.311420213	0.469302634	0.051491374	0.082546558	0.148262271	0.765857074	1.266368726	0.051491374	1.11886775	1.47504999	0.102167367	0.251808449	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
methyl glucopyranoside (alpha + beta)	1.499093936	0.702202287	10.28739094	13.27321047	0.167597835	22.14264803	9.642728501	15.55561286	0.124591254	0.132167015	5.488328606	8.443951416	0.021650352	2.073828686	0.897448033	19.0233162	0.410148116	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
methylthioadenosine sulfoxide	0.51733342	0.307818316	0.113153603	0.113153603	0.599152823	0.919209145	0.626739179	0.113153603	0.24907336	0.389225218	0.371440805	0.113153603	0.113153603	0.113153603	0.113153603	0.43697616	0.113153603	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
N,N-dimethylalanine	0.940733386	1.259794993	0.82492584	0.767339773	0.804215894	1.954106078	1.410959873	1.630831483	0.754626224	1	2.434726282	1.292496386	0.427592436	1.297130722	0.39328847	1.955960975	1.406044639	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
N-[3',4'-dihydroxy-(E)-cinnamoyl]-3-hydroxy-tyrosine	0.024811873	0.024811873	1	3.975056916	0.024811873	12.52379999	0.024811873	1.595874246	0.024811873	0.024811873	0.045981561	0.309219513	0.024811873	0.024811873	0.024811873	9.502537321	0.024811873	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
N1,N10-dicoumaroylspermidine	0.009158934	0.006346725	0.006346725	0.006346725	2.812053567	0.006346725	0.006346725	0.006346725	2.788879315	2.998737026	0.739144808	0.006346725	1.051459506	0.006346725	0.006346725	0.006346725	0.006346725	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
N2,N5-diacetylornithine	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
N2-acetyl,N6,N6-dimethyllysine	0.253955191	0.253955191	0.253955191	1	0.253955191	0.580971644	0.253955191	29.05806263	0.253955191	0.253955191	0.253955191	0.253955191	1.083385866	0.253955191	0.253955191	0.253955191	0.253955191	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
N6,N6-dimethyllysine	0.721915679	0.8204413	0.861523158	0.720898126	3.758780559	1.051838531	0.398487677	2.175718827	3.852777033	4.188120786	0.390781431	0.758750662	3.759901683	0.778323057	0.072574759	1	0.638678208	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
N6-methyladenosine	0.298734233	0.298734233	0.298734233	0.298734233	0.606644164	0.298734233	0.298734233	0.298734233	0.298734233	0.35538728	0.298734233	0.298734233	0.298734233	0.298734233	0.298734233	0.298734233	0.422837094	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
N6-succinyladenosine	0.341913222	0.63690818	1.013190932	0.431803832	1.388547869	0.091749968	0.38620242	0.304418487	1.146616486	1.309992697	0.25002415	0.117020545	0.091749968	0.308316493	0.091749968	0.348681409	0.204238811	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
N-acetyl-1-methylhistidine*	1	0.908868021	4.567155059	4.117065962	1.947316482	14.26384198	4.768169	16.48287217	1.899595293	2.317029148	4.429736135	13.35635452	2.689055521	0.110756314	0.110756314	12.82300516	0.150754064	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
N-acetyl-3-methylhistidine*	10.13863515	14.73368645	0.469142385	0.469142385	0.469142385	1.864446801	10.39359938	1.664406958	0.469142385	0.469142385	1.111167099	0.469142385	0.469142385	6.064463207	0.469142385	0.926302652	1.780800487	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
N-acetyl-cadaverine	0.103114786	0.215628312	4.567841823	189.7358363	5.255978877	9.618708653	0.340403616	3.900137005	6.819157879	13.29898537	0.137286283	0.311071042	61.82738482	0.128174401	0.241714633	179.1958008	0.241066712	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
N-acetylglutamate	2.047550908	1.754298316	3.135162973	1.103673092	3.565721398	3.094997931	1.065215839	0.968699345	3.73373789	4.084946332	1.031300655	4.793629813	11.43034032	2.317255183	1.218206546	2.584568291	1.235792209	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
N-acetylhistamine	30.93505146	0.314757946	0.084594067	0.084594067	2.723440089	0.83075061	0.207649644	0.084594067	9.92610584	31.17976774	0.379476961	0.084594067	145.6595764	0.084594067	0.084594067	0.967961534	0.226448654	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
N-acetylhistidine	0.498674865	1	0.392619328	0.888337485	9.406702202	0.708413946	0.42450208	2.779744315	9.578366837	14.24292543	0.782884886	0.66996018	21.03752617	0.324618361	0.163748609	0.53089387	0.613873834	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
N-acetylisoleucine	0.930000871	2.080424746	0.965408603	1.079613459	5.751176872	1.429008525	0.879502932	0.800888758	6.343943162	9.025890556	0.422013533	1.303470874	9.040995903	0.385471512	1.82546586	0.80173285	0.94413343	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
N-acetyl-isoputreanine	0.681470826	0.539482033	0.237236765	1.021366564	1.674114466	1.685196398	2.04986089	0.909064147	1.913717488	3.42946224	0.978633436	0.237236765	5.814838728	0.237236765	0.237236765	2.04057428	0.641645898	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
N-acetylleucine	0.628794941	0.600957307	0.772273937	0.92055681	17.58962686	0.726019993	0.6294106	1	17.12565522	20.54499011	0.202586637	0.527888939	25.39319393	1.076091748	0.689836272	0.38993787	0.202586637	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
N-acetylphenylalanine	0.656610007	0.321147621	0.62694644	0.63939729	17.77976631	1.370781333	0.52975504	1.496239027	17.43043194	22.04266855	0.386702831	0.283225025	24.01327012	0.233243982	0.439032991	0.879916641	0.498728666	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
N-acetylproline	2.007864859	0.47450087	3.440941502	5.264803319	15.97754389	2.900625648	2.614052265	1.924974391	13.16739396	15.28300176	2.218253837	1.422482202	7.581254084	0.485756954	0.53026211	5.473170506	0.392232068	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
N-carbamoylputrescine	10.52291545	2.073291329	2.010199133	2.28366746	1.138404882	1.158104834	2.247553186	4.187959966	1	1.08058609	2.384457236	1.561961758	1.550225742	1.611819576	0.413153286	1.886460814	6.300072399	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
N-delta-acetylornithine	0.736102906	0.549221003	0.902661985	5.823789802	1.760518757	1.562558389	0.544285044	0.810544974	1.629389918	2.775569129	0.845889775	1.091769668	13.68016007	0.575336448	0.485251711	1.645596576	0.558401877	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
nicotianamine	5.737734955	0.616726804	3.27071389	4.216091318	0.410674633	4.892718555	4.116312242	5.896936276	0.384263148	0.378574672	3.89760163	3.774808352	0.129221825	0.546430076	0.257289648	4.757859994	0.949837092	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
nicotinate	0.576495559	0.603021797	0.609198704	0.888304231	2.945971745	0.975281316	0.274646757	0.99197579	4.467227957	3.555382747	0.591250588	0.483170305	6.023397505	0.286556292	0.037602787	1.510463129	0.916588809	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
nicotinate ribonucleoside	0.694133304	1.906162933	1.683146748	1.361965576	0.330216498	1.302119165	1.062488786	1.437932571	0.350504181	0.362851148	1.658174934	1.490866218	0.116495235	1.181637862	0.63802965	1.160503763	1.588405419	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
N-monomethylarginine	0.122213061	0.164443685	0.371945034	1.02792981	1.873192663	0.391615504	0.269126985	0.850273851	1.799463596	1.888569149	0.127684949	0.21879919	1.129029069	0.340528196	0.029481959	0.29972395	0.173483783	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
o-tyramine	6.75353362	3.531402274	0.419541753	0.419541753	1.523165801	2.186299808	0.842510569	5.429880542	0.419541753	1.456450368	70.86630419	0.419541753	0.419541753	0.419541753	1.004337108	4.419132809	3.316257531	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
phenylalanylalanine	0.1607404	0.171027636	0.812380689	0.75958145	7.49254	0.192202977	0.772501283	0.859327893	7.560756065	7.400438844	0.1607404	0.624161678	4.649606221	0.1607404	0.208662554	0.410991444	0.285300124	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
phosphate	1.491021148	1.367376162	2.544834586	0.71923458	6.980855243	2.452379863	1.331836356	2.286523246	7.036842308	6.002391022	1.363314224	2.698499115	5.886074226	2.185122113	0.994143503	4.352843888	4.328425457	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
pipecolate	1.784735636	4.806882222	4.439079452	2.385598958	2.239920237	13.37284423	1.175273437	11.51882609	2.194337952	2.242095664	9.922371735	23.49922759	1.553543857	2.537300995	1.117649306	16.05099251	0.729231122	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
pyrraline	0.668133773	0.668133773	0.668133773	0.668133773	10.2818956	0.668133773	0.668133773	0.668133773	11.55552382	11.72021813	0.668133773	0.668133773	0.778653598	0.668133773	0.668133773	0.668133773	0.668133773	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
S-1-pyrroline-5-carboxylate	0.263142156	0.263142156	1.01585236	0.992227028	0.263142156	1.183920967	0.530978368	1.993186882	1.18017569	1.036695961	0.263142156	1.13590242	0.847925884	0.263142156	0.770993578	1.551785052	0.263142156	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
S-carboxymethyl-cysteine	0.198391757	0.514139221	1.026943468	0.684984507	2.000442668	0.674485965	1.497819775	0.764943516	1.06090339	1.529897489	0.198391757	0.453148691	1.578904624	0.948953806	0.542281725	0.630240121	0.578001861	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
sedoheptulose-7-phosphate	0.468841791	0.825520057	3.551831545	0.612280749	0.153989142	3.022567345	1.561589628	1.438412047	0.153989142	0.153989142	0.99120818	4.242059731	0.153989142	3.27048494	1.307218	3.84616325	2.72776172	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
S-methylglutathione	0.310359651	0.346355839	0.310359651	0.310359651	0.310359651	0.310359651	0.310359651	0.310359651	0.310359651	0.310359651	0.310359651	0.310359651	0.310359651	0.310359651	0.310359651	0.310359651	0.310359651	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
synephrine	0.119741352	0.119741352	0.119741352	0.119741352	0.119741352	0.20181626	0.119741352	0.119741352	0.119741352	0.119741352	0.119741352	0.736770738	0.119741352	1	0.651964913	0.119741352	0.119741352	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
theanine	0.730431461	0.962302539	0.611552311	1.007671357	1.553121529	3.403709756	1.207985455	1.408895209	1.256633913	1.861733059	0.992328643	1.150454523	2.028474006	0.128058745	0.128058745	2.089972198	0.519056007	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
X-23739	0.919545465	0.258387442	0.801462277	1.031186361	0.585352004	1.010763254	0.45364066	1.306033986	0.244393478	0.587713022	0.312766175	1.09209824	0.48053475	0.979887113	0.244393478	0.677190233	0.244393478	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
X-24229	5.664293095	7.09605495	151.49255	134.9876571	0.05615248	27.54752942	201.1592367	49.59964987	0.05615248	0.067575062	10.13911153	15.93705612	0.05615248	0.713006698	1.023699293	62.54101975	2.532490355	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
X-24456	1.025775537	1.602923344	0.495390142	1.12204408	1.541668551	0.669775529	0.639622374	0.969572473	1.615223834	1.929467945	1.097876753	0.806698372	1.253846344	0.96231652	0.60059067	1	0.604247933	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
X-25222	1.97204391	0.416336807	1.363748767	2.050478168	0.058282858	3.927523566	3.733475637	1.705231859	0.058282858	0.058282858	3.559252431	2.457029165	0.058282858	1.237832388	1.549225466	3.728391254	0.150412346	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
X-25420	0.365494701	0.205980459	0.446005135	1.067699468	1.879939005	0.994589522	0.992659464	0.710084874	1.601477665	1.796015055	0.747188107	0.366625395	0.746882842	1.413900534	0.104260813	0.821267716	0.570891856	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
X-25853	2.241211168	1.889890672	1.083534021	1.496474202	0.141554545	2.490249551	1.573694397	0.769149251	0.55051294	1.007632274	3.567341168	1.198711312	0.141554545	1.814446726	1.515844447	2.950330338	0.922649671	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
X-25854	2.089726453	1.534242487	1.017166408	1.557717023	0.056854329	2.069916509	1.928359247	1.603085346	0.056854329	0.056854329	2.724415895	1.338396681	0.056854329	0.334090644	0.209987354	2.15329939	4.837054904	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
X-25855	2.298110303	2.206193917	1.513925459	3.054821109	0.568282854	4.314731759	2.083996403	1.597222096	0.494512234	0.508433133	3.406781312	3.038402504	0.443812377	2.10552498	1.369506898	4.50565231	1.149536195	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
X-25881	0.354940436	0.3047713	0.210589846	0.3851314	3.836493587	0.150696281	0.555794077	0.331861518	3.285429452	3.778691903	11.04030191	0.0245004	0.322363949	0.294207277	0.016666368	0.103278485	0.310642683	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
X-25882	1	0.924740278	4.230562774	4.19201618	0.077306383	1.164396633	1.686337734	3.803205974	0.077306383	0.461814683	0.077306383	2.773359992	0.273964425	1.931537127	1.880529643	1.191459571	3.594901787	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
X-25948	0.848002486	0.929959415	1.403200973	0.854910099	3.292700232	1.733671849	0.728763198	0.993759761	2.911723822	3.288895093	1.769783801	1.329351562	6.251795511	1.265787193	0.934211226	1.08366408	1.551566644	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
X-25949	3.613613003	2.93583342	3.220406839	3.17967817	0.683457567	7.203938242	22.19703686	5.185629149	0.615393821	0.369909194	2.586173807	4.483497437	0.682538272	1.781784106	1.031307793	7.156758632	4.024965415	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
X-25955	0.935323379	0.996047879	1.384323922	0.820877596	6.727777279	2.54836093	3.180702904	2.2329501	6.970093495	6.952843198	0.811825486	2.538887527	4.020760192	1.105197419	2.053259867	1.785581518	0.76606863	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
xanthurenate	5.650438603	4.977172433	1.104606872	0.967019116	3.248374852	3.809968974	8.204716769	0.173102703	4.40135999	3.816540467	2.907783772	2.207273152	4.161853043	1.950370459	3.117433428	2.656461268	3.79901211	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	KEGG	PUBCHEM	INCHIKEY	SMILES
(N(1) + N(8))-acetylspermidine	C01029,C00612	496,123,689	MQTAVJHICJWXBR-UHFFFAOYSA-N	CC(NCCCNCCCCN)=O
1,3-propanediol	C02457	10442	YPFDHNVEDLHUCE-UHFFFAOYSA-N	OCCCO
1-methyl-4-imidazoleacetate	C05828	75810	ZHCKPJGJQOPTLB-UHFFFAOYSA-N	O=C(O)CC1=CN(C)C=N1
1-methyl-5-imidazoleacetate		6451814	UJCGYTCAMOHYCG-UHFFFAOYSA-N	O=C(O)CC1=CN=CN1C
1-methyl-5-imidazolelactate			MXETUSMIYKMMAT-UHFFFAOYSA-N	CN1C=NC=C1CC(O)C(O)=O
1-methylguanidine	C02294	10111	CHJJGSNFBQVOTG-UHFFFAOYSA-N	N=C(N)NC
1-methylhistidine	C01152	92105	BRMWTNUJHUMWMS-LURJTMIESA-N	N[C@H](C(O)=O)CC1=CN(C)C=N1
2-aminoadipate	C00956	92136	OYIFNHCXNCRBQI-UHFFFAOYSA-N	OC(CCCC(N)C(O)=O)=O
2'-O-methylcytidine		150971	RFCQJGFZUQFYRF-ZOQUXTDFSA-N	O=C1N(C=CC(N)=N1)[C@@H]([C@H](OC)[C@@H]2O)O[C@@H]2CO
2-oxoarginine*		558	ARBHXJXXVVHMET-UHFFFAOYSA-N	OC(C(CCC/N=C(N)/N)=O)=O
3-amino-2-piperidone			YCCMTCQQDULIFE-UHFFFAOYSA-N	NC1CCCNC1=O
3-formylindole	C08493	10256	OLNJUISKUQQNIM-UHFFFAOYSA-N	O=CC1=CNC2=CC=CC=C12
3-methoxytyrosine		9307	PFDUUKDQEHURQC-ZETCQYMHSA-N	COC1=C(O)C=CC(C[C@@H](C(O)=O)N)=C1
3-ureidopropionate	C02642	111	JSJWCHRYRHKBBW-UHFFFAOYSA-N	OC(CCNC(N)=O)=O
4-guanidinobutanoate	C01035	500	TUHVEAJXIMEOSA-UHFFFAOYSA-N	N=C(N)NCCCC(O)=O
4-hydroxyglutamate	C03079	439902	HBDWQSHEVMSFGY-SCQFTWEKSA-N	OC(C(O)=O)C[C@@H](C(O)=O)N
4-imidazoleacetate	C02835	96215	PRJKNHOMHKJCEJ-UHFFFAOYSA-N	O=C(O)CC1=CNC=N1
5-aminovalerate	C00431	138	JJMDCOVWQOJGCB-UHFFFAOYSA-N	OC(CCCCN)=O
5-methylthioadenosine (MTA)	C00170	439176	WUUGFSXJNOTRMR-IOSLPCCCSA-N	NC1=NC=NC2=C1N=CN2[C@H]3[C@H](O)[C@H](O)[C@@H](CSC)O3
acetylcarnitine (C2)	C02571	7045767	RDHQFKQIGNGIED-MRVPVSSYSA-N	C[N+](C)(C)C[C@H](OC(C)=O)CC([O-])=O
acetylcholine	C01996	187	YTUKLXFAWCWPPJ-UHFFFAOYSA-N	C[N+](C)(C)[CH-]COC(C)=O
adenine	C00147	190	GFFGJBXGBJISGV-UHFFFAOYSA-N	NC1=NC=NC2=C1N=CN2
adenosine	C00212	60961	OIRDTQYFTABQOQ-KQYNXXCUSA-N	NC1=NC=NC2=C1N=CN2[C@@]3([H])[C@@](O)([H])[C@@](O)([H])[C@](CO)([H])O3
adenosine 5'-monophosphate (AMP)		6083	UDMBCSSLTHHNCD-UHFFFAOYSA-N	NC1=NC=NC2=C1N=CN2C3OC(C(C3O)O)COP(O)(O)=O
agmatine	C00179	199	QYPPJABKJHAVHS-UHFFFAOYSA-N	NCCCCNC(N)=N
alanine	C00041	5950	QNAYBMKLOCPYGJ-REOHCLBHSA-N	O=C(O)[C@@H](N)C
alanylleucine		259583	RDIKFPRVLJLMER-UHFFFAOYSA-N	NC(C)C(NC(CC(C)C)C(O)=O)=O
alanyllysine		4130575	QXRNAOYBCYVZCD-UHFFFAOYSA-N	O=C(C(C)N)NC(CCCCN)C(O)=O
alanylproline		83525	WPWUFUBLGADILS-UHFFFAOYSA-N	NC(C)C(N1C(CCC1)C(O)=O)=O
alpha-glutamylglutamate	C01425	439500	KOSRFJWDECSPRO-WDSKDSINSA-N	N[C@H](C(N[C@@H](CCC(O)=O)C(O)=O)=O)CCC(O)=O
argininate*		160437	BMFMQGXDDJALKQ-BYPYZUCNSA-N	N=C(N)NCCC[C@H](O)C(O)=O
arginine	C00062	6322	ODKSFYDXXFIFQN-UHFFFAOYSA-N	N=C(N)NCCCC(N)C(O)=O
ascorbate (vitamin C)	D00018,C00072	54670067	CIWBSHSKHKDKBQ-UHFFFAOYSA-N	OCC(O)C1OC(C(O)=C1O)=O
asparagine	C00152	6267	DCXYFEDJOCDNAF-REOHCLBHSA-N	NC(C[C@H](N)C(O)=O)=O
aspartate	C00049	5960	CKLJMWTZIZZHCS-UHFFFAOYSA-N	NC(C(O)=O)CC(O)=O
aspartylaspartate		332965	FRYULLIZUDQONW-UHFFFAOYSA-N	O=C(C(CC(O)=O)N)NC(CC(O)=O)C(O)=O
beta-alanine	C00099	239	UCMIRNVEIXFBKS-UHFFFAOYSA-N	NCCC(O)=O
betaine	C00719	247	KWIUHFFTVRNATP-UHFFFAOYSA-N	O=C(C[N+](C)(C)C)[O-]
butyrylcarnitine (C4)	C02862	439829	QWYFHHGCZUCMBN-SECBINFHSA-N	CCCC(O[C@H](CC([O-])=O)C[N+](C)(C)C)=O
cadaverine	C01672	273	VHRGRCVQAFMJIZ-UHFFFAOYSA-N	NCCCCCN
carnitine	C00487,C00308	288	PHIQHXFUZVPYII-ZCFIWIBFSA-N	[O-]C(C[C@@H](O)C[N+](C)(C)C)=O
choline	C00114	305	CRBHXDCYXIISFC-UHFFFAOYSA-N	[O-]CC[N+](C)(C)C
choline phosphate		1014	YHHSONZFOIEMCP-UHFFFAOYSA-N	C[N+](C)(CCOP(O)([O-])=O)C
citrulline	C00327	9750	RHGKLRLOHDJJDR-UHFFFAOYSA-N	NC(C(O)=O)CCCNC(N)=O
cystathionine	C02291	439258	ILRYLPWNYFXEMH-UHFFFAOYSA-N	OC(C(CCSCC(N)C(O)=O)N)=O
cysteine	C00097	5862	XUJNEKJLAYXESH-REOHCLBHSA-N	SC[C@H](N)C(O)=O
cysteine sulfinic acid	C00606	109	ADVPTQAUNPRNPO-UHFFFAOYSA-N	O=C(C(CS(O)=O)N)O
cysteine-glutathione disulfide	R00900	3080690	BNRXZEPOHPEEAS-UHFFFAOYSA-N	NC(C(O)=O)CCC(NC(CSSCC(N)C(O)=O)C(NCC(O)=O)=O)=O
cysteinylglycine	C01419	439498	ZUKPVRWZDMRIEO-UHFFFAOYSA-N	NC(C(NCC(O)=O)=O)CS
cysteinylglycine disulfide*		22833544	ZHRLECIZINSPKL-AKGZTFGVSA-N	OC(CNC(C(N)CSSC[C@@H](C(O)=O)N)=O)=O
cystine	C00491	67678	LEVWYRKDKASIDU-UHFFFAOYSA-N	NC(C(O)=O)CSSCC(N)C(O)=O
cytidine	C00475	6175	UHDGCWIWMRVCDJ-XVFCMESISA-N	OC[C@@H]1[C@H]([C@H]([C@H](N2C(N=C(C=C2)N)=O)O1)O)O
cytidine 2' or 3'-monophosphate (2' or 3'-CMP)	C03104,C05822	6,653,553,481,031	YQUAKORMLHPSLZ-XVFCMESISA-N	NC1=NC(N(C=C1)[C@@H]2O[C@@H]([C@H]([C@H]2OP(O)(O)=O)O)CO)=O
cytidine 5'-monophosphate (5'-CMP)		6131	IERHLVCPSMICTF-UHFFFAOYSA-N	NC1=NC(N(C2OC(C(C2O)O)COP(O)(O)=O)C=C1)=O
cytosine	C00380	597	OPTASPLRGRRNAP-UHFFFAOYSA-N	NC1=NC(NC=C1)=O
deoxycarnitine	C01181	22620	JHPNVNIEXXLNTR-UHFFFAOYSA-N	C[N+](C)(C)CCCC([O-])=O
dimethylarginine (SDMA + ADMA)		123,831,169,148	YDGMGEXADBMOMJ-LURJTMIESA-N	N[C@@H](CCCNC(N(C)C)=N)C(O)=O
dimethylglycine	C03626	673	FFDGPVCHZBVARC-UHFFFAOYSA-N	CN(C)CC(O)=O
ergothioneine	C05570	5351619	SSISHJJTAXXQAX-UHFFFAOYSA-N	S=C1NC(CC(C([O-])=O)[N+](C)(C)C)=CN1
fructosyllysine		9839580	BFSYFTQDGRDJNV-QCNRFFRDSA-N	OC[C@@H](O)[C@@H](O)[C@H](O)C(CNCCCC[C@@H](N)C(O)=O)=O
gamma-aminobutyrate (GABA)	C00334	119	BTCSSZJGUNDROE-UHFFFAOYSA-N	OC(CCCN)=O
gamma-glutamyl-alpha-lysine		65254	LNLLNTMHVMIMOG-YUMQZZPRSA-N	O=C(N[C@@H](CCCCN)C(O)=O)CC[C@H](N)C(O)=O
gamma-glutamylcysteine	C00669	123938	RITKHVBHSGLULN-UHFFFAOYSA-N	O=C(O)C(CS)NC(CCC(N)C(O)=O)=O
gamma-glutamyl-epsilon-lysine		7015685	JPKNLFVGUZRHOB-YUMQZZPRSA-N	N[C@H](C(O)=O)CCCCNC(CC[C@@H](C(O)=O)N)=O
gamma-glutamylglutamate	C05282	92865	OWQDWQKWSLFFFR-UHFFFAOYSA-N	O=C(O)C(N)CCC(NC(C(O)=O)CCC(O)=O)=O
gamma-glutamylglutamine	C05283	150914	JBFYFLXEJFQWMU-WDSKDSINSA-N	O=C(N)CC[C@@H](C(O)=O)NC(CC[C@@H](C(O)=O)N)=O
gamma-glutamylglycine		100099	ACIJGUBIMXQCMF-BYPYZUCNSA-N	O=C(O)[C@@H](N)CCC(NCC(O)=O)=O
gamma-glutamylhistidine		7017195	PXVCMZCJAUJLJP-YUMQZZPRSA-N	O=C(O)[C@@H](N)CCC(N[C@@H](CC1=CNC=N1)C(O)=O)=O
gamma-glutamylmethionine		7009567	RQNSKRXMANOPQY-BQBZGAKWSA-N	O=C(O)[C@H](CCSC)NC(CC[C@@H](C(O)=O)N)=O
gamma-glutamylphenylalanine		111299	XHHOHZPNYFQJKL-QWRGUYRKSA-N	O=C(O)[C@H](CC1=CC=CC=C1)NC(CC[C@@H](C(O)=O)N)=O
gamma-glutamyltyrosine		94340	VVLXCWVSSLFQDS-QWRGUYRKSA-N	OC(C=C1)=CC=C1C[C@@H](C(O)=O)NC(CC[C@@H](C(O)=O)N)=O
gamma-glutamylvaline		7015683	AQAKHZVPOOGUCK-XPUUQOCRSA-N	O=C(N[C@H]([C@@](O)=O)C(C)C)CC[C@@H]([C@](O)=O)N
glutamate	C00025,C00217	33032	WHUUTDBJXJRKMK-VKHMYHEASA-N	O=C(O)[C@@H](N)CCC(O)=O
glutamate, gamma-methyl ester		68662	ZGEYCCHDTIDZAE-UHFFFAOYSA-N	O=C(CCC(C(O)=O)N)OC
glutamine	C00064	5961	ZDXPYRJPNDTMRX-VKHMYHEASA-N	OC([C@@H](N)CCC(N)=O)=O
glutamine_degradant*			NPWMTBZSRRLQNJ-UHFFFAOYSA-N	O=C(CCC1N)NC1=O
glutaminylleucine		44232492	ARPVSMCNIDAQBO-UHFFFAOYSA-N	OC(C(NC(C(N)CCC(N)=O)=O)CC(C)C)=O
glutathione, oxidized (GSSG)	D00031,C00127	65359	YPZRWBKMTBYPTK-BJDJZHNGSA-N	O=C([C@@H](NC(CC[C@@H](C(O)=O)N)=O)CSSC[C@@H](C(NCC(O)=O)=O)NC(CC[C@@H](C(O)=O)N)=O)NCC(O)=O
glutathione, reduced (GSH)	D00014,C00051	124886	RWSXRVCMGQZWBV-WDSKDSINSA-N	O=C(N[C@@H](CS)C(NCC(O)=O)=O)CC[C@@H]([C@@](O)=O)N
glycerophosphorylcholine (GPC)	C00670	71920	SUHOQUVVVLNYQR-MRVPVSSYSA-N	O=P(OCC[N+](C)(C)C)([O-])OC[C@H](O)CO
glycerophosphoserine*		3081457	ZWZWYGMENQVNFU-AKGZTFGVSA-N	OC([C@@H](N)COP(OCC(CO)O)(O)=O)=O
glycine	C00037	750	DHMQDGOQFOQNFH-UHFFFAOYSA-N	NCC(O)=O
glycylisoleucine		259613	KGVHCTWYMPWEGN-MSZQBOFLSA-N	OC([C@@H](NC(CN)=O)C(C)CC)=O
glycylleucine	C02155	92843	DKEXFJVMVGETOO-LURJTMIESA-N	OC([C@@H](NC(CN)=O)CC(C)C)=O
glycylproline		3013625	KZNQNBZMBZJQJO-YFKPBYRVSA-N	O=C(O)[C@H](CCC1)N1C(CN)=O
glycylvaline		2724807	STKYPAFSDFAEPH-LURJTMIESA-N	CC(C)[C@@H](C(O)=O)NC(CN)=O
guanidinoacetate	C00581	763	BPMFZUMJYQTVII-UHFFFAOYSA-N	NC(NCC(O)=O)=N
guanine	C00242	135398634	UYTPUPDQBNUYGX-UHFFFAOYSA-N	NC(N1)=NC2=C(NC=N2)C1=O
guanosine 5'-monophosphate (5'-GMP)		6804	RQFCJASXJCIDSX-UHFFFAOYSA-N	NC1=NC2=C(C(N1)=O)N=CN2C3OC(C(C3O)O)COP(O)(O)=O
histamine	C00388	774	NTYJJOPFIAHURM-UHFFFAOYSA-N	NCCC1=CNC=N1
histidine betaine (hercynine)*		3083620	GPPYTCRVKHULJH-UHFFFAOYSA-N	C[N+](C)(C(C([O-])=O)CC1=CN=CN1)C
homocitrulline	C02427	65072	XIGSAGMEBXLVJJ-YFKPBYRVSA-N	N[C@H](C(O)=O)CCCCNC(N)=O
homostachydrine*		441447	XULZWQRXYTVUTE-ZETCQYMHSA-N	C[N+]1(C)[C@@H](CCCC1)[C@]([O-])=O
imidazole lactate	C05568	793	ACZFBYCNAVEFLC-UHFFFAOYSA-N	OC(C(O)=O)CC1=CN=CN1
imidazole propionate		70630	ZCKYOWGFRHAZIQ-UHFFFAOYSA-N	OC(CCC1=CN=CN1)=O
isoleucine	C06418,C00407,C16424	6306	AGPKZVBTJJNPAG-UHFFFAOYSA-N	NC(C(O)=O)C(C)CC
kynurenine	C00328	161166	YGPSJZOEDVAXAB-QMMMGPOBSA-N	N[C@H](C(O)=O)CC(C1=CC=CC=C1N)=O
leucine	C00123	6106	ROHFNLRQFUQHCH-YFKPBYRVSA-N	O=C([C@H](CC(C)C)N)O
leucylalanine		81721	HSQGMTRYSIHDAC-UHFFFAOYSA-N	O=C(C(CC(C)C)N)NC(C)C(O)=O
leucylglutamine*		4305457	JYOAXOMPIXKMKK-UHFFFAOYSA-N	O=C(C(CC(C)C)N)NC(CCC(N)=O)C(O)=O
leucylglycine		79070	LESXFEZIFXFIQR-UHFFFAOYSA-N	O=C(C(CC(C)C)N)NCC(O)=O
lysine	C00739,C00047	5962	KDXKERNSBIXSRK-UHFFFAOYSA-N	NC(C(O)=O)CCCCN
lysylalanine		4106167	QOOWRKBDDXQRHC-UHFFFAOYSA-N	O=C(C(CCCCN)N)NC(C)C(O)=O
methionine sulfone		69961	UCUNFLYVYCGDHP-UHFFFAOYSA-N	O=S(C)(CCC(N)C(O)=O)=O
methionine sulfoxide	C02989	158980	QEFRNWWLZKMPFJ-YGVKFDHGSA-N	O=C(O)[C@@H](N)CCS(C)=O
methylphosphate		13130	CAAULPUQFIIOTL-UHFFFAOYSA-N	O=P(O)(O)OC
N,N,N-trimethyl-alanylproline betaine (TMAP)			KXONJPJIFNGMCN-UHFFFAOYSA-N	O=C(C([N+](C)(C)C)C)N1CCCC1C([O-])=O
N,N-dimethyl-pro-pro			VOWFCBSRZKGKTF-UHFFFAOYSA-N	O=C(N1CCCC1C([O-])=O)C2CCC[N+]2(C)C
N1-methyladenosine		27476	GFYLSDSUCHVORB-IOSLPCCCSA-N	N=C1C2=C(N([C@@]3([H])[C@@](O)([H])[C@@](O)([H])[C@](CO)([H])O3)C=N2)N=CN1C
N2,N2-dimethylguanosine		135501639	RSPURTUNRHNVGF-IOSLPCCCSA-N	O=C1C(N=CN2[C@@]3([H])[C@@](O)([H])[C@@](O)([H])[C@](CO)([H])O3)=C2N=C(N(C)C)N1
N6,N6,N6-trimethyllysine	C03793	440120	MXNRLFUSFKVQSK-UHFFFAOYSA-N	C[N+](C)(CCCCC(C([O-])=O)N)C
N6-carboxymethyllysine		123800	NUXSIDPKKIEIMI-UHFFFAOYSA-N	OC(CNCCCCC(C(O)=O)N)=O
N6-methyllysine	C02728	164795	PQNASZJZHFPQLE-LURJTMIESA-N	O=C([C@H](CCCCNC)N)O
N-acetylarginine	C02562	67427	SNEIUMQYRCDYCH-LURJTMIESA-N	O=C(O)[C@@H](NC(C)=O)CCCNC(N)=N
N-acetylasparagine		99715	HXFOXFJUNFFYMO-BYPYZUCNSA-N	OC([C@@H](NC(C)=O)CC(N)=O)=O
N-acetylglucosamine/N-acetylgalactosamine	C01074	43,917,484,265	OVRNDRQMDRJTHS-FMDGEEDCSA-N	O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)NC(C)=O
N-acetylglucosaminylasparagine	C04540	123826	YTTRPBWEMMPYSW-VFFCQLMOSA-N	O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](NC(CC(N)C(O)=O)=O)[C@@H]1NC(C)=O
N-acetylglutamine	C02716	182230	KSMRODHGGIIXDV-YFKPBYRVSA-N	OC([C@H](CCC(N)=O)NC(C)=O)=O
N-acetylmethionine sulfoxide		11902949	NPIMMZJBURSMON-UHFFFAOYSA-N	OC(C(CCS(C)=O)NC(C)=O)=O
N-acetylputrescine	C02714	122356	KLZGKIDSEJWEDW-UHFFFAOYSA-N	CC(NCCCCN)=O
N-acetylserine		65249	JJIHLJJYMXLCOY-BYPYZUCNSA-N	OC[C@@H](C(O)=O)NC(C)=O
nicotinamide	C00153	936	DFPAKSUCGFBDDF-UHFFFAOYSA-N	NC(C1=CN=CC=C1)=O
nicotinamide ribonucleotide (NMN)	C00455	14180	DAYLJWODMCOQEW-TURQNECASA-N	O[C@@H]1[C@@H](COP([O-])(O)=O)O[C@@H]([N@@+]2=CC=CC(C(N)=O)=C2)[C@@H]1O
nicotinamide riboside	C03150	439924	BUCXGWMZJBKEMD-UHFFFAOYSA-N	NC(C1=C[N+](C2C(C(C(C[O-])O2)O)O)=CC=C1)=O
N-methylalanine	C02721	4377	GDFAOVXKHJXLEI-VKHMYHEASA-N	C[C@H](NC)C(O)=O
N-methyl-GABA	C15987	70703	AOKCDAVWJLOAHG-UHFFFAOYSA-N	CNCCCC(O)=O
N-methylpipecolate		11286529	BPSLZWSRHTULGU-ZCFIWIBFSA-N	CN1[C@@H](C(O)=O)CCCC1
N-methylproline		643474	CWLQUGTUXBXTLF-UHFFFAOYSA-N	O=C(O)C1N(C)CCC1
ophthalmate		7018721	JCMUOFQHZLPHQP-UHFFFAOYSA-N	O=C(NC(CC)C(NCC(O)=O)=O)CCC(C(O)=O)N
ornithine	C00077	6262	AHLPHDHHMVZTML-BYPYZUCNSA-N	O=C(O)[C@@H](N)CCCN
o-tyrosine		91482	WRFPVMFCRNYQNR-UHFFFAOYSA-N	NC(C(O)=O)CC1=CC=CC=C1O
oxindolylalanine		20977764	YLEQTOAIAOPFBY-UHFFFAOYSA-N	OC(C(N)(C)N(C1=C(C2)C=CC=C1)C2=O)=O
phenethylamine	C05332	1001	BHHGXPLMPWCGHP-UHFFFAOYSA-N	NCCC1=CC=CC=C1
phenylalanine	C00079	6140	COLNVLDHVKWLRT-UHFFFAOYSA-N	NC(C(O)=O)CC1=CC=CC=C1
phenylalanylglycine		6992304	GLUBLISJVJFHQS-UHFFFAOYSA-N	O=C(CNC(C(CC1=CC=CC=C1)N)=O)O
proline	C00148,C000763	8,988,145,742,614	ONIBWKKTOPOVIA-UHFFFAOYSA-N	OC(C1CCCN1)=O
prolylalanine		6347578	FELJDCNGZFDUNR-UHFFFAOYSA-N	O=C(C1NCCC1)NC(C)C(O)=O
prolylproline		263469	RWCOTTLHDJWHRS-YUMQZZPRSA-N	O=[C@]([C@H]1NCCC1)N2CCC[C@H]2[C@](O)=O
propionylcarnitine (C3)	C03017	107738	UFAHZIUFPNSHSL-UHFFFAOYSA-N	[O-]C(CC(OC(CC)=O)C[N+](C)(C)C)=O
putrescine	C00134	1045	KIDHWZJUCRJVML-UHFFFAOYSA-N	NCCCCN
pyridoxal	C00250	1050	RADKZDMFGJYCBB-UHFFFAOYSA-N	OC1=C(C)N=CC(CO)=C1C=O
pyridoxamine	C00534	1052	NHZMQXZHNVQTQA-UHFFFAOYSA-N	NCC(C(O)=C(C)N=C1)=C1CO
pyridoxamine phosphate	C00647	1053	ZMJGSOSNSPKHNH-UHFFFAOYSA-N	NCC1=C(COP(O)(O)=O)C=NC(C)=C1O
pyridoxine (vitamin B6)	D08454	1054	LXNHXLLTXMVWPM-UHFFFAOYSA-N	OC1=C(C)N=CC(CO)=C1CO
S-adenosylmethionine (SAM)	C00019	34755	MEFKEPWMEQBLKI-YDBXVIPQSA-N	NC1=NC=NC2=C1N=CN2[C@@]3([H])[C@@](O)([H])[C@@](O)([H])[C@](C[S+](CCC(N)C([O-])=O)C)([H])O3
serine	C00065	5951	MTCFGRXMJLQNBG-REOHCLBHSA-N	OC([C@@H](N)CO)=O
serotonin	C00780	5202	QZAYGJVTTNCVMB-UHFFFAOYSA-N	NCCC1=CNC(C=C2)=C1C=C2O
S-methylcysteine		24,417,705,817,488,100	IDIDJDIHTAOVLG-VKHMYHEASA-N	OC([C@H](CSC)N)=O
S-methylcysteine sulfoxide		82142	ZZLHPCSGGOGHFW-UHFFFAOYSA-N	NC(CS(C)=O)C(O)=O
S-methylmethionine	C05319	458	YDBYJHTYSHBBAU-UHFFFAOYSA-N	NC(CC[S+](C)C)C([O-])=O
spermidine	C00315	1102	ATHGHQPFGPMSJY-UHFFFAOYSA-N	NCCCCNCCCN
stachydrine	C10172	115244	CMUNUTVVOOHQPW-LURJTMIESA-N	C[N+]1(C)[C@H]([C@@]([O-])=O)CCC1
taurine	C00245	1123	XOAAWQZATWQOTB-UHFFFAOYSA-N	NCCS(=O)(O)=O
thiamin (vitamin B1)	DG00125,C00378,D08580	1130	OHQKBYLHTFYNQF-UHFFFAOYSA-N	NC1=C(C[N+]2=CSC(CC[O-])=C2C)C=NC(C)=N1
thioproline		93176	DZLNHFMRPBPULJ-VKHMYHEASA-N	O=C(O)[C@]1(NCSC1)[H]
threonine	C00188	6288	AYFVYJQAPQTCCC-GBXIJSLDSA-N	N[C@H](C(O)=O)[C@H](O)C
trans-4-hydroxyproline		5810	PMMYEEVYMWASQN-DMTCNVIQSA-N	O[C@@H]1C[C@@H](C(O)=O)NC1
trigonelline (N'-methylnicotinate)	C01004	5570	WWNNZCOKKKDOPX-UHFFFAOYSA-N	C[N+]1=CC(C([O-])=O)=CC=C1
trimethylamine N-oxide	C01104	1145	UYPYRKYUKCHHIB-UHFFFAOYSA-N	C[N+](C)([O-])C
tryptamine	C00398	1150	APJYDQYYACXCRM-UHFFFAOYSA-N	NCCC1=CNC2=CC=CC=C21
tryptophan	C00078	6305	QIVBCDIJIAJPQS-VIFPVBQESA-N	O=C(O)[C@@H](N)CC1=CNC2=C1C=CC=C2
tyramine	C00483	5610	DZGWFCGJZKJUFP-UHFFFAOYSA-N	OC1=CC=C(CCN)C=C1
tyrosine	C00082	6057	OUYCCCASQSFEME-QMMMGPOBSA-N	N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
urea	C00086	1176	XSQUKJJJFZCRTK-UHFFFAOYSA-N	O=C(N)N
valine	C00183	6287	KZSNJWFQEVHDMF-BYPYZUCNSA-N	N[C@H](C(O)=O)C(C)C
valylglutamine		5253209	XXDVDTMEVBYRPK-UHFFFAOYSA-N	O=C(C(C(C)C)N)NC(CCC(N)=O)C(O)=O
X-14056
X-23639
X-24425
xanthine	C00385	1188	LRFVTYWOQMYALW-UHFFFAOYSA-N	O=C(N1)C(N=CN2)=C2NC1=O
(R)-3-hydroxybutyrylcarnitine		53481617	UEFRDQSMQXDWTO-UHFFFAOYSA-N	CC(CC(OC(C[N+](C)(C)C)CC([O-])=O)=O)O
(S)-3-hydroxybutyrylcarnitine		71464477	UEFRDQSMQXDWTO-UHFFFAOYSA-N	CC(O)CC(OC(C[N+](C)(C)C)CC([O-])=O)=O
1-methylhistamine	C05127	3614	FHQDWPCFSJMNCT-UHFFFAOYSA-N	CN1C=C(CCN)N=C1
2-aminoheptanoate		227939	RDFMDVXONNIGBC-UHFFFAOYSA-N	OC(C(CCCCC)N([H])[H])=O
2-methylbutyrylcarnitine (C5)		6426901	IHCPDBBYTYJYIL-UHFFFAOYSA-N	CCC(C)C(OC(CC([O-])=O)C[N+](C)(C)C)=O
2-methylmalonylcarnitine (C4-DC)		53481628	XROYFEWIXXCPAW-UHFFFAOYSA-N	[O-]C(CC(C[N+](C)(C)C)OC(C(C)C(O)=O)=O)=O
3-aminoisobutyrate	C05145	64956	QCHPKSFMDHPSNR-UHFFFAOYSA-N	O=C(O)C(C)CN
3-hydroxyhexanoylcarnitine (1)			VYEONLJQPYRKAN-UHFFFAOYSA-N	C[N+](C)(C)CC(OC(CC(O)CCC)=O)CC([O-])=O
3-hydroxyhexanoylcarnitine (2)			VYEONLJQPYRKAN-UHFFFAOYSA-N	C[N+](C)(C)CC(OC(CC(O)CCC)=O)CC([O-])=O
3-hydroxyoctanoylcarnitine (1)			RCXSFDNDEVSQNG-UHFFFAOYSA-N	[O-]C(CC(OC(C(O)CCCCCC)=O)C[N+](C)(C)C)=O
3-hydroxyoctanoylcarnitine (2)			RCXSFDNDEVSQNG-UHFFFAOYSA-N	[O-]C(CC(OC(C(O)CCCCCC)=O)C[N+](C)(C)C)=O
5-(galactosylhydroxy)-lysine		66995551	OWGKYELXGFKIHH-MYLOADSESA-N	O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OC(CCC(N)C(O)=O)CN
5-hydroxylysine	C16741	3032849	YSMODUONRAFBET-AKGZTFGVSA-N	N[C@@H](CCC(O)CN)C(O)=O
5-methylcytidine		92918	ZAYHVCMSTBRABG-JXOAFFINSA-N	O[C@H]1[C@@H](O)[C@H](N2C(N=C(N)C(C)=C2)=O)O[C@@H]1CO
7-methylguanine	C02242	135398679	FZWGECJQACGGTI-UHFFFAOYSA-N	O=C1C(N2C)=C(N=C2)N=C(N)N1
adipoylcarnitine (C6-DC)		71296139	BSVHAXJKBCWVDA-UHFFFAOYSA-N	[O-]C(CC(OC(CCCCC(O)=O)=O)C[N+](C)(C)C)=O
AICA ribonucleotide	C04677	65110	NOTGFIUVDGNKRI-UHFFFAOYSA-N	NC(C1=C(N(C2OC(C(C2O)O)COP(O)(O)=O)C=N1)N)=O
anserine	C01262	112072	MYYIAHXIVFADCU-QMMMGPOBSA-N	CN1C=NC=C1C[C@@H]([C@@](O)=O)NC(CCN)=O
benzoylcarnitine*			AWUHAZDZHNWQAG-UHFFFAOYSA-N	O=C(C1=CC=CC=C1)OC(C[N+](C)(C)C)CC([O-])=O
beta-hydroxyisovaleroylcarnitine			IGLHHSKNBDXCEY-UHFFFAOYSA-N	[O-]C(CC(C[N+](C)(C)C)OC(CC(O)(C)C)=O)=O
butenoylcarnitine (C4:1)			HQDBMDGXEZLSNK-AATRIKPKSA-N	C/C=C/C(OC(CC([O-])=O)C[N+](C)(C)C)=O
carnosine	C00386	439224	CQOVPNPJLQNMDC-ZETCQYMHSA-N	OC([C@H](CC1=CNC=N1)NC(CCN)=O)=O
C-glycosyltryptophan		10981970	CPXSBHKDEPPWIX-RAYCSJGISA-N	N[C@H](C(O)=O)CC1=C([C@H]([C@H]([C@@H](O)[C@@H]2O)O)O[C@@H]2CO)NC3=CC=CC=C13
creatine	C00300	586	CVSVTCORWBXHQV-UHFFFAOYSA-N	CN(C(N)=N)CC(O)=O
creatinine	C00791	588	DDRJAANPRJIHGJ-UHFFFAOYSA-N	CN(C(N1)=N)CC1=O
cyclo(gly-pro)		193540	OWOHLURDBZHNGG-YFKPBYRVSA-N	O=C(NC1)[C@H](CCC2)N2C1=O
cytidine 5'-diphosphocholine		13804	RZZPDXZPRHQOCG-OJAKKHQRSA-N	O[C@]([C@@]1(O)[H])([C@](O[C@](COP(OP(OCC[N+](C)(C)C)(O)=O)([O-])=O)1[H])([H])N2C=CC(N)=NC2=O)[H]
dihydroxyacetone phosphate (DHAP)	C00111	668	GNGACRATGGDKBX-UHFFFAOYSA-N	OCC(COP(O)(O)=O)=O
dimethyl sulfone	C11142	6213	HHVIBTZHLRERCL-UHFFFAOYSA-N	CS(C)(=O)=O
dopamine	C03758	681	VYFYYTLLBUKUHU-UHFFFAOYSA-N	NCCC1=CC=C(O)C(O)=C1
fagomine	C10144	72259	YZNNBIPIQWYLDM-HSUXUTPPSA-N	O[C@@H]1[C@@H](CO)NCC[C@H]1O
formiminoglutamate	C00439	439233	NRXIKWMTVXPVEF-BYPYZUCNSA-N	OC([C@@H](NC=N)CCC(O)=O)=O
gamma-carboxyglutamate		40772	UHBYWPGGCSDKFX-UHFFFAOYSA-N	OC(C(C(O)=O)CC(C(O)=O)N)=O
gamma-glutamylserine		22844748	SQBNIUOYNOKDTI-WHFBIAKZSA-N	OC([C@H](CO)NC(CC[C@H](N)C(O)=O)=O)=O
gamma-glutamylthreonine		76078708	GWNXFCYUJXASDX-JUZNGCLZSA-N	CC(O)[C@@H](C(O)=O)NC(CC[C@@H](C(O)=O)N)=O
glutarylcarnitine (C5-DC)		71317118	NXJAXUYOQLTISD-UHFFFAOYSA-N	[O-]C(CC(C[N+](C)(C)C)OC(CCCC(O)=O)=O)=O
hexanoylcarnitine (C6)		6426853	VVPRQWTYSNDTEA-UHFFFAOYSA-N	O=C(CCCCC)OC(CC([O-])=O)C[N+](C)(C)C
histidine methyl ester		92893	BXRMEWOQUXOLDH-LURJTMIESA-N	N[C@@H](CC1=CNC=N1)C(OC)=O
homoarginine	C01924	9085	QUOGESRFPZDMMT-YFKPBYRVSA-N	N[C@H](C(O)=O)CCCCNC(N)=N
homocysteine	C00155	778	FFFHZYDWPBMWHY-UHFFFAOYSA-N	O=C(C(CCS)N)O
hydroxyasparagine**		15991574	ZBYVTTSIVDYQSO-REOHCLBHSA-N	O=C(O)[C@@H](N)CC(NO)=O
hydroxy-N6,N6,N6-trimethyllysine*			ZRJHLGYVUCPZNH-MQWKRIRWSA-N	[O-]C([C@@H](N)C(O)CCC[N+](C)(C)C)=O
isocitrate	C00451	5318532	ODBLHEXUDAPZAU-OKKQSCSOSA-N	OC(C[C@@H]([C@H](O)C(O)=O)[C@@](O)=O)=O
lanthionine		98504	DWPCPZJAHOETAG-IMJSIDKUSA-N	O=C([C@H](CSC[C@@H](C(O)=O)N)N)O
malonylcarnitine		22833583	ZGNBLKBZJBJFDG-UHFFFAOYSA-N	O=C(CC(O)=O)OC(CC([O-])=O)C[N+](C)(C)C
methionine	C00073	6137	FFEARJCKVFRZRR-UHFFFAOYSA-N	CSCCC(N)C(O)=O
N,N,N-trimethyl-5-aminovalerate		14274897	CDLVFVFTRQPQFU-UHFFFAOYSA-N	C[N+](C)(C)CCCCC([O-])=O
N1-methylinosine		650095	WJNGQIYEQLPJMN-UHFFFAOYSA-N	OC(C1O)C(OC1CO)N(C=N2)C(N=CN3C)=C2C3=O
N-acetylaspartate (NAA)	C01042	65065	OTCCIMWXFLJLIA-BYPYZUCNSA-N	OC([C@@H](NC(C)=O)CC(O)=O)=O
N-acetyl-aspartyl-glutamate (NAAG)	C12270	188803	OPVPGKGADVGKTG-UHFFFAOYSA-N	CC(NC(C(NC(CCC(O)=O)C(O)=O)=O)CC(O)=O)=O
N-acetylcarnosine		9903482	BKAYIFDRRZZKNF-VIFPVBQESA-N	OC([C@H](CC1=CN=CN1)NC(CCNC(C)=O)=O)=O
N-acetylglycine		10972	OKJIRPAQVSHGFK-UHFFFAOYSA-N	O=C(O)C(NC(C)=O)[H]
N-glycolylneuraminate		123802	FDJKUWYYUZCUJX-UHFFFAOYSA-N	OC(C1(O)OC(C(NC(CO)=O)C(C1)O)C(C(CO)O)O)=O
nicotinamide N-oxide		72661	USSFUVKEHXDAPM-UHFFFAOYSA-N	O=C(C1=C[N+]([O-])=CC=C1)N
O-methyltyrosine	D00762	4,413,502,723,935	MWZPENIJLUWBSY-UHFFFAOYSA-N	OC1=CC=C(CC(C(OC)=O)N)C=C1
phenylacetylcarnitine		101724840	DZTZJNGATJMDSH-CYBMUJFWSA-N	O=C(CC1=CC=CC=C1)O[C@H](CC([O-])=O)C[N+](C)(C)C
piperidine	C01746	8082	NQRYJNQNLNOLGT-UHFFFAOYSA-N	C1CNCCC1
pro-hydroxy-pro		11902893	ONPXCLZMBSJLSP-ALKRTJFJSA-N	OC([C@H]1N(C([C@H]2NCCC2)=O)CC(O)C1)=O
prolylglycine		6426709	RNKSNIBMTUYWSH-YFKPBYRVSA-N	O=[C@]([C@H]1NCCC1)NCC(O)=O
pterin	C00715	135398660	HNXQXTQTPAJEJL-UHFFFAOYSA-N	NC(N1)=NC2=NC=CN=C2C1=O
saccharopine	C00449	160556	ZDGJAHTZVHVLOT-UHFFFAOYSA-N	NC(C(O)=O)CCCCNC(C(O)=O)CCC(O)=O
S-allylcysteine		98280	ZFAHNWWNDFHPOH-UHFFFAOYSA-N	OC(C(CSCC=C)N)=O
sarcosine	C00213	1088	FSYKKLYZXJSNPZ-UHFFFAOYSA-N	CNCC(O)=O
spermine	C00750	1103	PFNFFQXMRSDOHW-UHFFFAOYSA-N	NCCCNCCCCNCCCN
succinylcarnitine (C4-DC)		71464481	HAEVNYBCYZZDFL-UHFFFAOYSA-N	[O-]C(CC(C[N+](C)(C)C)OC(CCC(O)=O)=O)=O
thiamin monophosphate	C01081	11,313,382,778	HZSAJDVWZRBGIF-UHFFFAOYSA-N	CC1=NC=C(C[N+]2=CSC(CCOP(O)([O-])=O)=C2C)C(N)=N1
tiglylcarnitine (C5:1-DC)		22833596	WURBQCVBQNMUQT-RMKNXTFCSA-N	[O-]C(CC(C[N+](C)(C)C)OC(/C(C)=C/C)=O)=O
tryptophan betaine	C09213	442106	AOHCBEAZXHZMOR-ZDUSSCGKSA-N	O=C([O-])[C@@H]([N@+](C)(C)C)CC1=CNC2=C1C=CC=C2
uracil	C00106	1174	ISAKRJDGNUQOIC-UHFFFAOYSA-N	O=C(NC=C1)NC1=O
urate	C00366	1175	LEHOTFFKMJEONL-UHFFFAOYSA-N	O=C1NC(NC(NC2=O)=O)=C2N1
valylglycine		136487	IOUPEELXVYPCPG-UHFFFAOYSA-N	O=C(C(C(C)C)N)NCC(O)=O
valylleucine		352039	XCTHZFGSVQBHBW-UHFFFAOYSA-N	O=C(C(C(C)C)N)NC(CC(C)C)C(O)=O
X-10457
X-11787
X-12100
X-12101
X-12127
X-12798
X-15136
X-15161
X-15461
X-16580
X-22162
X-23593
X-23644
X-24243
X-24729
X-24812
X-25109
1-methyladenine	C02216	135398646	SATCOUWSAZBIJO-UHFFFAOYSA-N	CN1C=NC2=C(C1=N)N=CN2
1-methylnicotinamide	C02918	457	LDHMAVIPBRSVRG-UHFFFAOYSA-N	C[N+]1=CC(C([NH-])=O)=CC=C1
2,4-diaminobutyrate	C03283	470	OGNSCSPNOLGXSM-UHFFFAOYSA-N	O=C(O)C(N)CCN
2'-deoxyadenosine	C00559	13730	OLXZPDWKRNYJJZ-UHFFFAOYSA-N	NC1=C(N=CN2C(CC3O)OC3CO)C2=NC=N1
2'-deoxycytidine	C00881	13711	CKTSBUTUHBMZGZ-SHYZEUOFSA-N	[H][C@]1([H])[C@@](O)([H])[C@](CO)([H])O[C@]1(N2C(N=C(N)C=C2)=O)[H]
2-dimethylaminoethanol	C04308	7902	UEEJHVSXFDXPFK-UHFFFAOYSA-N	CN(C)CCO
2-hydroxyglutarate	C02630	43	HWXBTNAVRSUOJR-UHFFFAOYSA-N	O=C(O)CCC(O)C(O)=O
2-methylserine	C02115	94309	CDUUKBXTEOFITR-UHFFFAOYSA-N	OCC(N)(C)C(O)=O
2'-O-methyladenosine		102213	FPUGCISOLXNPPC-IOSLPCCCSA-N	O[C@H]1[C@H]([C@H](N2C3=NC=NC(N)=C3N=C2)O[C@@H]1CO)OC
2-piperidinone		12665	XUWHAWMETYGRKB-UHFFFAOYSA-N	O=C1CCCCN1
2-pyrrolidineacetic acid		123784	ADSALMJPJUKESW-UHFFFAOYSA-N	OC(CC1CCCN1)=O
2-pyrrolidinone		12025	HNJBEVLQSNELDL-UHFFFAOYSA-N	O=C1CCCN1
3-methylcytidine		14237477	RDPUKVRQKWBSPK-ZOQUXTDFSA-N	O[C@]([C@@]1(O)[H])([C@](O[C@](CO)1[H])([H])N2C=CC(N(C)C2=O)=N)[H]
3-methylhistidine	C01152	64969	JDHILDINMRGULE-LURJTMIESA-N	N[C@H](C(O)=O)CC1=CN=CN1C
3-sulfo-alanine	C00506	72886	XVOYSCVBGLVSOL-UHFFFAOYSA-N	O=C(O)C(N)CS(=O)(O)=O
4-acetamidobutanoate	C02946	18189	UZTFMUBKZQVKLK-UHFFFAOYSA-N	CC(NCCCC(O)=O)=O
4-methoxytyramine		1748	WJXQFVMTIGJBFX-UHFFFAOYSA-N	COC1=C(C=C(C=C1)CCN)O
5-methyl-2'-deoxycytidine	C03592	440055	LUCHPKXVUGJYGU-XLPZGREQSA-N	O[C@H]1C[C@H](N2C=C(C)C(N)=NC2=O)O[C@@H]1CO
5-methylcytosine	C02376	65040	LRSASMSXMSNRBT-UHFFFAOYSA-N	NC1=NC(NC=C1C)=O
5-methylthioribose**		6419710	OLVVOVIFTBSBBH-UHFFFAOYSA-N	OC1C(O)C(O)C(CSC)O1
acetylagmatine	C02131	439661	JMACEDIUUMWDIC-UHFFFAOYSA-N	O=C(C)NCCCCNC(N)=N
ala-leu-ala		23080784	HCZXHQADHZIEJD-UHFFFAOYSA-N	O=C(NC(CC(C)C)C(NC(C)C(O)=O)=O)C(C)N
alanylhistidine		9837455	XZWXFWBHYRFLEF-UHFFFAOYSA-N	NC(C)C(NC(CC1=CN=CN1)C(O)=O)=O
anthranilate	C00108	227	RWZYAGGXGHYGMB-UHFFFAOYSA-N	OC(C1=CC=CC=C1N)=O
apigeninidin	C08574	159360	ZKMZBAABQFUXFE-UHFFFAOYSA-N	[O-]C1=C(C=C2)C([O+]=C2C3=CC=C(O)C=C3)=CC(O)=C1
argininosuccinate	C03406	60150382	KDZOASGQNOPSCU-UHFFFAOYSA-N	NC(C(O)=O)CCCNC(NC(C(O)=O)CC(O)=O)=N
benzoyl-O-glucose		314421	LVFCLUMIBMHAFL-UHFFFAOYSA-N	O=C(OC1OC(CO)C(O)C(O)C1O)C2=CC=CC=C2
beta-guanidinopropanoate	C03065	67701	KMXXSJLYVJEBHI-UHFFFAOYSA-N	OC(CCNC(N)=N)=O
betaine aldehyde	C00576	249	ZITVQIBHULMKJS-UHFFFAOYSA-N	C[N+](C)(C)[CH-]C([H])=O
beta-tyrosine	C04368	440311	JYPHNHPXFNEZBR-UHFFFAOYSA-N	NC(C1=CC=C(O)C=C1)CC(O)=O
carboxyethyl-GABA		2572	SRGQUICKDUQCKO-UHFFFAOYSA-N	O=C(CCCNCCC(O)=O)O
carboxymethylproline		45116053	ZCIXWIPMALYWJT-UHFFFAOYSA-N	O=C(O)CN1C(C(O)=O)CCC1
cyanidin galactoside	C08647	441699	RKWHWFONKJEUEF-WYFQJXRYSA-N	OC1=CC2=C(C=C(OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)C(C4=CC=C([O-])C(O)=C4)=[O+]2)C(O)=C1
cyclo(his-pro)		44,909,465,137	NAKUGCPAQTUSBE-IUCAKERBSA-N	O=C([C@H](CC1=CN=CN1)NC2=O)N3[C@@]2([H])CCC3
cyclo(leu-pro)		7074739	SZJNCZMRZAUNQT-IUCAKERBSA-N	O=C(N[C@H]1CC(C)C)[C@H]2N(CCC2)C1=O
cyclo(pro-arg)*			ZRJHYOXNWCMGMW-UHFFFAOYSA-N	O=C(C(CCCNC(N)=N)N1)N2C(CCC2)C1=O
cyclo(pro-val)		98951	XLUAWXQORJEMBD-UHFFFAOYSA-N	O=C(C(C(C)C)N([H])C1=O)N2C1CCC2
cytidine 2',3'-cyclic monophosphate	C02354	23421172	NMPZCCZXCOMSDQ-UHFFFAOYSA-N	NC1=NC(N(C2OC(C3OP(O)(OC23)=O)CO)C=C1)=O
deoxymugineic acid			WLLINEYHMTWOHL-XKSSXDPKSA-N	O[C@]([C@H]1N(CC1)C[C@@H](O)[C@@H](C(O)=O)NCCCC(O)=O)=O
desmethylnaproxen		162920	XWJUDDGELKXYNO-QMMMGPOBSA-N	OC1=CC=C2C(C=CC([C@H](C)C(O)=O)=C2)=C1
dihydroxyphenylalanine (DOPA)	C00355,D00059	6047	WTDRDQBEARUVNC-LURJTMIESA-N	OC([C@@H](N)CC1=CC=C(O)C(O)=C1)=O
ethanolamine	C00189	700	HZAXFHJVJLSVMW-UHFFFAOYSA-N	OCCN
ethyl alpha-glucopyranoside		11127487	WYUFTYLVLQZQNH-UHFFFAOYSA-N	CCOC1C(O)C(O)C(O)C(CO)O1
ethyl beta-glucopyranoside		121667	WYUFTYLVLQZQNH-JAJWTYFOSA-N	O[C@H]([C@H]1O)[C@@H]([C@@H](CO)O[C@H]1OCC)O
feruloylputrescine	C10497	5281796	SFUVCMKSYKHYLD-FNORWQNLSA-N	COC1=C(O)C=CC(/C=C/C(NCCCCN)=O)=C1
gamma-glutamyl-2-aminobutyrate			FUZOZPRKGAXGOB-UHFFFAOYSA-N	O=C(O)C(CCC(NC(CC)C(O)=O)=O)N
gamma-glutamylalanine	C03738	440103	WQXXXVRAFAKQJM-WHFBIAKZSA-N	C[C@H](NC(CC[C@H](N)C(O)=O)=O)C(O)=O
gamma-glutamyl-GABA	C15767	23724570	MKYPKZSGLSOGLL-UHFFFAOYSA-N	OC(CCCNC(CCC(N)C(O)=O)=O)=O
gamma-glutamylisoleucine*		22885096	SNCKGJWJABDZHI-SIPWABPFSA-N	CCC(C)[C@@H](C(O)=O)NC(CC[C@@H](C(O)=O)N)=O
gamma-glutamylleucine		151023	MYFMARDICOWMQP-YUMQZZPRSA-N	CC(C)C[C@@H](C(O)=O)NC(CC[C@@H](C(O)=O)N)=O
gamma-glutamyltryptophan		3989307	CATMPQFFVNKDEY-AAEUAGOBSA-N	O=C(O)[C@@H](N)CCC(N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O)=O
glutamine conjugate of C7H12O2*
glycerol 3-phosphate	C0093	754	AWUCVROLDVIAJX-UHFFFAOYSA-N	O=P(O)(OCC(CO)O)O
glycerophosphoethanolamine	C01233	123874	JZNWSCPGTDBMEW-UHFFFAOYSA-N	O=P(OCCN)(O)OCC(CO)O
guanidine	C17349	3520	ZRALSGWEFCBTJO-UHFFFAOYSA-N	N=C(N)N
guanosine	C00387	6802	NYHBQMYGNKIUIF-UUOKFMHZSA-N	O=C1C(N=CN2[C@@]3([H])[C@@](O)([H])[C@@](O)([H])[C@](CO)([H])O3)=C2N=C(N)N1
guanosine 3'-monophosphate (3'-GMP)		135398727	ZDPUTNZENXVHJC-UHFFFAOYSA-N	NC1=NC2=C(C(N1)=O)N=CN2C3OC(C(C3O)OP(O)(O)=O)CO
histidylalanine		101180	FRJIAZKQGSCKPQ-UHFFFAOYSA-N	O=C(C(C)NC(C(CC1=CN=CN1)N)=O)O
homoserine lactone	C19777	445963	QJPWUUJVYOJNMH-VKHMYHEASA-N	N[C@@H](CCO1)C1=O
hypotaurine	C00519	107812	VVIUBCNYACGLLV-UHFFFAOYSA-N	NCCS(O)=O
hypoxanthine	C00262	790,135,398,638	FDGQSTZJBFJUBT-UHFFFAOYSA-N	O=C1C(N=CN2)=C2N=CN1
inosine	C00294	6021	UGQMRVRMYYASKQ-KQYNXXCUSA-N	O[C@H]1[C@H](N2C(N=CN=C3O)=C3N=C2)O[C@H](CO)[C@H]1O
lotaustralin	C08334	441467	WEWBWVMTOYUPHH-QHAQEBJBSA-N	O[C@H]([C@H]1O)[C@@H]([C@@H](CO)O[C@H]1O[C@@](C)(C#N)CC)O
luteolin 7-O-glucoside	C03951	5280637	PEFNSGRTCBGNAN-QNDFHXLGSA-N	O=C1C2=C(OC(C3=CC(O)=C(O)C=C3)=C1)C=C(O[C@](O[C@@]([C@@](O)([C@@]4(O)[H])[H])(CO)[H])([C@@]4(O)[H])[H])C=C2O
lysylleucine		4682588	ATIPDCIQTUXABX-UHFFFAOYSA-N	O=C(C(CCCCN)N)NC(CC(C)C)C(O)=O
maltotetraose	C02052	439639	LUEWUZLMQUOBSB-ZLBHSGTGSA-N	O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@@H]2CO)[C@@H]1O
methyl glucopyranoside (alpha + beta)		44,523,830,367,432,100	HOVAGTYPODGVJG-ZFYZTMLRSA-N	O[C@H]1[C@@H]([C@H]([C@H](O[C@@H]1CO)OC)O)O
methylthioadenosine sulfoxide		13342874	WXOJULRVRHWMGT-JLQSGANNSA-N	O[C@H]([C@@H](CS(C)=O)O[C@H]1N2C3=NC=NC(N([H])[H])=C3N=C2)[C@H]1O
N,N-dimethylalanine		5488191	QCYOIFVBYZNUNW-BYPYZUCNSA-N	C[C@@](C(O)=O)(N(C)C)[H]
N-[3',4'-dihydroxy-(E)-cinnamoyl]-3-hydroxy-tyrosine		6506968	GPZFXSWMDFBRGS-UXONFWTHSA-N	OC([C@@H](NC(/C=C/C1=CC(O)=C(O)C=C1)=O)CC2=CC(O)=C(O)C=C2)=O
N1,N10-dicoumaroylspermidine		15270795	QYBCBMVQSCJMSA-VOMDNODZSA-N	O=C(NCCCCNCCCNC(/C=C/C1=CC=C(O)C=C1)=O)/C=C/C2=CC=C(O)C=C2
N2,N5-diacetylornithine		65977	XUYANFPPYJSBPU-UHFFFAOYSA-N	OC(C(CCCNC(C)=O)N([H])C(C)=O)=O
N2-acetyl,N6,N6-dimethyllysine			UNPVIYLDJYPILW-VIFPVBQESA-N	OC([C@@H](NC(C)=O)CCCCN(C)C)=O
N6,N6-dimethyllysine	C05545	193344	XXEWFEBMSGLYBY-ZETCQYMHSA-N	OC([C@@H](N)CCCCN(C)C)=O
N6-methyladenosine		102175	VQAYFKKCNSOZKM-UHFFFAOYSA-N	OC(C1O)C(OC1CO)N(C=N2)C3=C2C(NC)=NC=N3
N6-succinyladenosine		165243	VKGZCEJTCKHMRL-UHFFFAOYSA-N	OCC(O1)C(O)C(O)C1N2C=NC3=C(NC(CC(O)=O)C(O)=O)N=CN=C32
N-acetyl-1-methylhistidine*		53859791	GVRCKHXHWSYDEF-UHFFFAOYSA-N	OC(C(CC1=CN(C)C=N1)NC(C)=O)=O
N-acetyl-3-methylhistidine*		193270	FKTXRTPBUWLETL-UHFFFAOYSA-N	O=C(O)C(NC(C)=O)CC1=CN=CN1C
N-acetyl-cadaverine		10374713	RMOIHHAKNOFHOE-UHFFFAOYSA-N	O=C(C)NCCCCCN
N-acetylglutamate	C00624	70914	RFMMMVDNIPUKGG-YFKPBYRVSA-N	O=C(O)CC[C@@H](C(O)=O)NC(C)=O
N-acetylhistamine	C05135	69602	XJWPISBUKWZALE-UHFFFAOYSA-N	O=C(C)NCCC1=CNC=N1
N-acetylhistidine	C02997	75619	KBOJOGQFRVVWBH-ZETCQYMHSA-N	OC([C@@H](NC(C)=O)CC1=CNC=N1)=O
N-acetylisoleucine		306109	JDTWZSUNGHMMJM-MSZQBOFLSA-N	CC(N[C@H](C(O)=O)C(C)CC)=O
N-acetyl-isoputreanine		131802901	YGIAGXACEXFIDU-UHFFFAOYSA-N	O=C(C)NCCCNCCCC(O)=O
N-acetylleucine	C02710	70912	WXNXCEHXYPACJF-ZETCQYMHSA-N	O=C(O)[C@H](CC(C)C)NC(C)=O
N-acetylphenylalanine	C03519	74839	CBQJSKKFNMDLON-JTQLQIEISA-N	O=C(O)[C@@H](NC(C)=O)CC1=CC=CC=C1
N-acetylproline		322640	GNMSLDIYJOSUSW-UHFFFAOYSA-N	O=C(O)C(CCC1)N1C(C)=O
N-carbamoylputrescine	C00436	502	YANFYYGANIYHGI-UHFFFAOYSA-N	O=C(N)NCCCCN
N-delta-acetylornithine	C00437	9920500	SRXKAYJJGAAOBP-UHFFFAOYSA-N	CC(NCCCC(N)C(O)=O)=O
nicotianamine	C05324	9882882	KRGPXXHMOXVMMM-CIUDSAMLSA-N	O=C([C@H](CCN[C@@H](CCN1[C@@H](CC1)[C@@](O)=O)C(O)=O)N)O
nicotinate	C00253	938	PVNIIMVLHYAWGP-UHFFFAOYSA-N	OC(C1=CC=CN=C1)=O
nicotinate ribonucleoside	C05841	161233	PUEDDPCUCPRQNY-ZYUZMQFOSA-N	O[C@H]([C@@H]1O)[C@@H](O[C@@H]1CO)[N@+]2=CC(C([O-])=O)=CC=C2
N-monomethylarginine	C03884	132862	NTNWOCRCBQPEKQ-YFKPBYRVSA-N	OC([C@H](CCCN([H])/C(N([H])[H])=N/C)N([H])[H])=O
o-tyramine		74865	FMEVAQARAVDUNY-UHFFFAOYSA-N	NCCC1=C(O)C=CC=C1
phenylalanylalanine		5488196	MIDZLCFIAINOQN-WPRPVWTQSA-N	O=C([C@H](C)NC([C@H](CC1=CC=CC=C1)N)=O)O
phosphate	C00009	1061	NBIIXXVUZAFLBC-UHFFFAOYSA-N	O=P(O)(O)O
pipecolate			HXEACLLIILLPRG-UHFFFAOYSA-N	OC(C1NCCCC1)=O
pyrraline	C21013	14274616	VTYFITADLSVOAS-UHFFFAOYSA-N	NC(C(O)=O)CCCCN1C(C=O)=CC=C1CO
S-1-pyrroline-5-carboxylate	C04322	11966181	DWAKNKKXGALPNW-UHFFFAOYSA-N	OC(C1CCC=N1)=O
S-carboxymethyl-cysteine	C03727	193653	GBFLZEXEOZUWRN-UHFFFAOYSA-N	OC(CSCC(N)C(O)=O)=O
sedoheptulose-7-phosphate	C05382	616	JDTUMPKOJBQPKX-UHFFFAOYSA-N	OP(OCC(C(C(C(C(CO)=O)O)O)O)O)(O)=O
S-methylglutathione	C11347	115260	QTQDDTSVRVWHMO-UHFFFAOYSA-N	O=C(NCC(O)=O)C(CSC)NC(CCC(N)C(O)=O)=O
theanine	C01047	439378	DATAGRPVKZEWHA-YFKPBYRVSA-N	N[C@@H](CCC(NCC)=O)C(O)=O
X-23739
X-24229
X-24456
X-25222
X-25420
X-25853
X-25854
X-25855
X-25881
X-25882
X-25948
X-25949
X-25955
xanthurenate	C02470	5699	FBZONXHGGPHHIY-UHFFFAOYSA-N	OC1=C2C(C(O)=CC(C(O)=O)=N2)=CC=C1
synephrine	C04548,C01869	7,172,854,067	YRCWQPVGYLYSOX-UHFFFAOYSA-N	OC1=CC=C(C(O)CNC)C=C1
METABOLITES_END
#END