#METABOLOMICS WORKBENCH amitch_20180413_094052 DATATRACK_ID:1366 STUDY_ID:ST000954 ANALYSIS_ID:AN001564 PROJECT_ID:PR000655
VERSION             	1
CREATED_ON             	April 18, 2018, 4:44 pm
#PROJECT
PR:PROJECT_TITLE                 	Using Metabolomics and Lipidomics Analysis to Explore Metabolites and Pathways
PR:PROJECT_TITLE                 	Associated Increased Airway Hyperresponsiveness in Patients with Asthma who are
PR:PROJECT_TITLE                 	Identified by Race (African American) and Genotype (ADRB2 Arg16/Arg)
PR:PROJECT_TYPE                  	Open-label, prospective corhort study
PR:PROJECT_SUMMARY               	Asthma is a heterogeneous disease largely defined by chronic airway inflammation
PR:PROJECT_SUMMARY               	with similar symptomatology in patients that includes wheezing, shortness of
PR:PROJECT_SUMMARY               	breath, chest tightness and cough. However, underlying these common symptoms are
PR:PROJECT_SUMMARY               	varying endotypes with distinct pathophysiological processes. Metabolomic
PR:PROJECT_SUMMARY               	studies in patients with asthma are emerging and suggest that metabolomics can
PR:PROJECT_SUMMARY               	characterize distinct asthma phenotypes. In a completed study, we identified a
PR:PROJECT_SUMMARY               	population of patients with asthma who have increased airway hyperresponsiveness
PR:PROJECT_SUMMARY               	(airway hyperresponsiveness is a marker for asthma disease severity) who are
PR:PROJECT_SUMMARY               	characterized by race (African American) and genotype (ADRB2 Arg16/Arg) compared
PR:PROJECT_SUMMARY               	with patients who have less airway hyperresponsiveness (African Americans and
PR:PROJECT_SUMMARY               	whites with differing ADRB2 genotypes). This group may represent a distinct
PR:PROJECT_SUMMARY               	endotype of asthma with unique metabolomic and lipidomic characteristics. The
PR:PROJECT_SUMMARY               	aims of this project are to (1) use metabolomic and lipidomic analysis to
PR:PROJECT_SUMMARY               	identify metabolites present in plasma in this population of patients with
PR:PROJECT_SUMMARY               	asthma who have increased airway hyperresponsiveness (African Americans who
PR:PROJECT_SUMMARY               	carry the ADRB2 Arg16/Arg genotype) and patients with asthma who have less
PR:PROJECT_SUMMARY               	airway hyperresponsiveness (African Americans and whites with differing ADRB2
PR:PROJECT_SUMMARY               	genotypes); and (2) identify pathways that will improve the understanding of
PR:PROJECT_SUMMARY               	increased airway hyperresponsiveness in this population. We hypothesize that
PR:PROJECT_SUMMARY               	there will be unique metabolic pathways in the population with increased airway
PR:PROJECT_SUMMARY               	hyperresponsiveness that will be distinct from pathways in patients with lower
PR:PROJECT_SUMMARY               	airway hyperresponsiveness. In this project will use data and samples that were
PR:PROJECT_SUMMARY               	previously collected as part of the NIH funded project “Pharmacogenetics of
PR:PROJECT_SUMMARY               	β2-Agonists in Asthma” (Blake, PI K23 HL081245). Blood was collected in 55
PR:PROJECT_SUMMARY               	African Americans and whites after receiving 2-weeks treatment with inhaled
PR:PROJECT_SUMMARY               	fluticasone. Samples were stored on ice until processed and plasma frozen at
PR:PROJECT_SUMMARY               	-80°C. If our findings indicate distinct metabolic pathways are present using
PR:PROJECT_SUMMARY               	global metabolomic and lipodomic analysis, we will seek to replicate our
PR:PROJECT_SUMMARY               	findings using samples and data from phenotypically well characterized
PR:PROJECT_SUMMARY               	participants who participated in trials conducted through the American Lung
PR:PROJECT_SUMMARY               	Association Airways Clinical Research Centers network, of which Nemours has been
PR:PROJECT_SUMMARY               	a highly productive site since 1999. Future controlled trials would be conducted
PR:PROJECT_SUMMARY               	to evaluate treatments based upon molecular pathways identified through
PR:PROJECT_SUMMARY               	metabolomic and lipidomic analysis.
PR:INSTITUTE                     	Nemours Children's Specialty Care
PR:DEPARTMENT                    	Center for Pharmacogenomics and Translational Research
PR:LABORATORY                    	Pulmonology laboratory
PR:LAST_NAME                     	Blake
PR:FIRST_NAME                    	Kathryn
PR:ADDRESS                       	807 Childrens's Way Jacksonville, Florida 32207
PR:EMAIL                         	Kathryn.Blake@nemours.org
PR:PHONE                         	(904) 697-3806
PR:FUNDING_SOURCE                	SECIM pilot and feasibility, NIH U24 DK097209
#STUDY
ST:STUDY_TITLE                   	Using Metabolomics and Lipidomics Analysis to Explore Metabolites and Pathways
ST:STUDY_TITLE                   	Associated Increased Airway Hyperresponsiveness in Patients with Asthma who are
ST:STUDY_TITLE                   	Identified by Race (African American) and Genotype (ADRB2 Arg16/Arg)
ST:STUDY_TYPE                    	Open-label, prospective cohort study
ST:STUDY_SUMMARY                 	Asthma is a heterogeneous disease largely defined by chronic airway inflammation
ST:STUDY_SUMMARY                 	with similar symptomatology in patients that includes wheezing, shortness of
ST:STUDY_SUMMARY                 	breath, chest tightness and cough. However, underlying these common symptoms are
ST:STUDY_SUMMARY                 	varying endotypes with distinct pathophysiological processes. Metabolomic
ST:STUDY_SUMMARY                 	studies in patients with asthma are emerging and suggest that metabolomics can
ST:STUDY_SUMMARY                 	characterize distinct asthma phenotypes. In a completed study, we identified a
ST:STUDY_SUMMARY                 	population of patients with asthma who have increased airway hyperresponsiveness
ST:STUDY_SUMMARY                 	(airway hyperresponsiveness is a marker for asthma disease severity) who are
ST:STUDY_SUMMARY                 	characterized by race (African American) and genotype (ADRB2 Arg16/Arg) compared
ST:STUDY_SUMMARY                 	with patients who have less airway hyperresponsiveness (African Americans and
ST:STUDY_SUMMARY                 	whites with differing ADRB2 genotypes). This group may represent a distinct
ST:STUDY_SUMMARY                 	endotype of asthma with unique metabolomic and lipidomic characteristics. The
ST:STUDY_SUMMARY                 	aims of this project are to (1) use metabolomic and lipidomic analysis to
ST:STUDY_SUMMARY                 	identify metabolites present in plasma in this population of patients with
ST:STUDY_SUMMARY                 	asthma who have increased airway hyperresponsiveness (African Americans who
ST:STUDY_SUMMARY                 	carry the ADRB2 Arg16/Arg genotype) and patients with asthma who have less
ST:STUDY_SUMMARY                 	airway hyperresponsiveness (African Americans and whites with differing ADRB2
ST:STUDY_SUMMARY                 	genotypes); and (2) identify pathways that will improve the understanding of
ST:STUDY_SUMMARY                 	increased airway hyperresponsiveness in this population. We hypothesize that
ST:STUDY_SUMMARY                 	there will be unique metabolic pathways in the population with increased airway
ST:STUDY_SUMMARY                 	hyperresponsiveness that will be distinct from pathways in patients with lower
ST:STUDY_SUMMARY                 	airway hyperresponsiveness. In this project will use data and samples that were
ST:STUDY_SUMMARY                 	previously collected as part of the NIH funded project “Pharmacogenetics of
ST:STUDY_SUMMARY                 	β2-Agonists in Asthma” (Blake, PI K23 HL081245). Blood was collected in 55
ST:STUDY_SUMMARY                 	African Americans and whites after receiving 2-weeks treatment with inhaled
ST:STUDY_SUMMARY                 	fluticasone. Samples were stored on ice until processed and plasma frozen at
ST:STUDY_SUMMARY                 	-80°C. If our findings indicate distinct metabolic pathways are present using
ST:STUDY_SUMMARY                 	global metabolomic and lipodomic analysis, we will seek to replicate our
ST:STUDY_SUMMARY                 	findings using samples and data from phenotypically well characterized
ST:STUDY_SUMMARY                 	participants who participated in trials conducted through the American Lung
ST:STUDY_SUMMARY                 	Association Airways Clinical Research Centers network, of which Nemours has been
ST:STUDY_SUMMARY                 	a highly productive site since 1999. Future controlled trials would be conducted
ST:STUDY_SUMMARY                 	to evaluate treatments based upon molecular pathways identified through
ST:STUDY_SUMMARY                 	metabolomic and lipidomic analysis.
ST:INSTITUTE                     	University of Florida
ST:DEPARTMENT                    	SECIM
ST:LAST_NAME                     	Beecher
ST:FIRST_NAME                    	Chris
ST:ADDRESS                       	PO Box 100219 Gainesville FL 32610-0219 , Southeast Center for Integrated
ST:ADDRESS                       	Metabolomics
ST:EMAIL                         	chris@iroatech.com
ST:PHONE                         	(352) 294-4385
ST:NUM_GROUPS                    	4
ST:TOTAL_SUBJECTS                	55
ST:STUDY_COMMENTS                	Nubmer of groups : 4 (race x diplotype); SECIM pilot and feasibility, NIH U24
ST:STUDY_COMMENTS                	DK097209
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:AGE_OR_AGE_RANGE              	11-67 yo
SU:WEIGHT_OR_WEIGHT_RANGE        	32-194 kg
SU:HEIGHT_OR_HEIGHT_RANGE        	141-388 cm
SU:GENDER                        	Male and female
SU:HUMAN_RACE                    	47% white, 53% african american
SU:HUMAN_ETHNICITY               	95% not Hispanic
SU:HUMAN_TRIAL_TYPE              	Open-label, prospective cohort study
SU:HUMAN_LIFESTYLE_FACTORS       	NA
SU:HUMAN_MEDICATIONS             	fluticasone (was not the intervention in this project, all participants received
SU:HUMAN_MEDICATIONS             	this drug for 2 weeks prior to sample collection)
SU:HUMAN_PRESCRIPTION_OTC        	prescription
SU:HUMAN_SMOKING_STATUS          	9% current, 20% former
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	068-K23NIH-120	13779184	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:1 | daily_dose:3	age=61.4; fev1_pct=52; pc20=2.3784
SUBJECT_SAMPLE_FACTORS           	126-K23NIH-121	13779193	race:1 | diplotype:1 | ethnicity:1 | ever_smoked:1 | daily_dose:2	age=40.2; fev1_pct=75; pc20=0.8942
SUBJECT_SAMPLE_FACTORS           	331-K23NIH-122	13779201	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:4	age=64.9; fev1_pct=85; pc20=5.0397
SUBJECT_SAMPLE_FACTORS           	128-K23NIH-123	13779209	race:1 | diplotype:1 | ethnicity:2 | ever_smoked:1 | daily_dose:2	age=56.4; fev1_pct=88; pc20=32
SUBJECT_SAMPLE_FACTORS           	115-K23NIH-124	13779234	race:1 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=63; fev1_pct=83; pc20=5.1974
SUBJECT_SAMPLE_FACTORS           	157-K23NIH-128	13779260	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=15.9; fev1_pct=95; pc20=6.8302
SUBJECT_SAMPLE_FACTORS           	159-K23NIH-129	13779270	race:2 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=13.1; fev1_pct=101; pc20=0.7895
SUBJECT_SAMPLE_FACTORS           	022-K23NIH-130	13765456	race:1 | diplotype:1 | ethnicity:1 | ever_smoked:1 | daily_dose:2	age=25.9; fev1_pct=102; pc20=0.6507
SUBJECT_SAMPLE_FACTORS           	169-K23NIH-131	13765466	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:1 | daily_dose:4	age=57.9; fev1_pct=70; pc20=4
SUBJECT_SAMPLE_FACTORS           	170-K23NIH-132	13765511	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=66.5; fev1_pct=95; pc20=32
SUBJECT_SAMPLE_FACTORS           	149-K23NIH-133	13765520	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=20.3; fev1_pct=81; pc20=3.3543
SUBJECT_SAMPLE_FACTORS           	077-K23NIH-134	13765529	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=14.3; fev1_pct=105; pc20=32
SUBJECT_SAMPLE_FACTORS           	175-K23NIH-135	13765547	race:2 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=18.6; fev1_pct=99; pc20=0.5453
SUBJECT_SAMPLE_FACTORS           	013-K23NIH-137	13765863	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:4	age=29.3; fev1_pct=67; pc20=1.5376
SUBJECT_SAMPLE_FACTORS           	316-K23NIH-139	13765893	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:1 | daily_dose:3	age=54; fev1_pct=62; pc20=5.6569
SUBJECT_SAMPLE_FACTORS           	042-K23NIH-140	13765902	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:1 | daily_dose:4	age=19.6; fev1_pct=73; pc20=0.1646
SUBJECT_SAMPLE_FACTORS           	180-K23NIH-141	13765925	race:1 | diplotype:2 | ethnicity:- | ever_smoked:2 | daily_dose:3	age=64.8; fev1_pct=68; pc20=1.7411
SUBJECT_SAMPLE_FACTORS           	037-K23NIH-143	13765368	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:3	age=14.3; fev1_pct=108; pc20=32
SUBJECT_SAMPLE_FACTORS           	196-K23NIH-144	13765377	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:1 | daily_dose:2	age=22.1; fev1_pct=66; pc20=7.0168
SUBJECT_SAMPLE_FACTORS           	357-K23NIH-145	13765395	race:2 | diplotype:1 | ethnicity:2 | ever_smoked:1 | daily_dose:4	age=24.1; fev1_pct=90; pc20=0.5304
SUBJECT_SAMPLE_FACTORS           	182-K23NIH-147	13765414	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=65.8; fev1_pct=89; pc20=2.1301
SUBJECT_SAMPLE_FACTORS           	359-K23NIH-149	13765432	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:4	age=43.9; fev1_pct=107; pc20=5.8709
SUBJECT_SAMPLE_FACTORS           	177-K23NIH-148	13765440	race:1 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:3	age=27.6; fev1_pct=111; pc20=32
SUBJECT_SAMPLE_FACTORS           	204-K23NIH-151	13765745	race:1 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=37.7; fev1_pct=91; pc20=0.933
SUBJECT_SAMPLE_FACTORS           	219-K23NIH-152	13765773	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:1 | daily_dose:2	age=50; fev1_pct=57; pc20=0.3015
SUBJECT_SAMPLE_FACTORS           	208-K23NIH-155	13765807	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=45.9; fev1_pct=87; pc20=1.3704
SUBJECT_SAMPLE_FACTORS           	186-K23NIH-156	13765815	race:1 | diplotype:2 | ethnicity:1 | ever_smoked:2 | daily_dose:2	age=27.4; fev1_pct=89; pc20=0.6177
SUBJECT_SAMPLE_FACTORS           	222-K23NIH-157	13765265	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=11.1; fev1_pct=82; pc20=3.4205
SUBJECT_SAMPLE_FACTORS           	141-K23NIH-158	13765274	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:1	age=19.6; fev1_pct=73; pc20=0.0666
SUBJECT_SAMPLE_FACTORS           	012-K23NIH-159	13765281	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:1 | daily_dose:2	age=60.9; fev1_pct=64; pc20=5.8633
SUBJECT_SAMPLE_FACTORS           	274-K23NIH-160	13765289	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:3	age=24.1; fev1_pct=60; pc20=0.6095
SUBJECT_SAMPLE_FACTORS           	278-K23NIH-162	13765316	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:3	age=39.8; fev1_pct=86; pc20=32
SUBJECT_SAMPLE_FACTORS           	043-K23NIH-161	13765325	race:2 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:3	age=16.1; fev1_pct=101; pc20=32
SUBJECT_SAMPLE_FACTORS           	256-K23NIH-163	13765354	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=13.6; fev1_pct=93; pc20=0.2299
SUBJECT_SAMPLE_FACTORS           	198-K23NIH-164	13765181	race:2 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:3	age=10.9; fev1_pct=92; pc20=0.6182
SUBJECT_SAMPLE_FACTORS           	259-K23NIH-165	13765207	race:2 | diplotype:1 | ethnicity:2 | ever_smoked:1 | daily_dose:2	age=58.3; fev1_pct=62; pc20=0.743
SUBJECT_SAMPLE_FACTORS           	257-K23NIH-166	13765227	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:1 | daily_dose:2	age=63.2; fev1_pct=72; pc20=32
SUBJECT_SAMPLE_FACTORS           	282-K23NIH-167	13765247	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=15.2; fev1_pct=108; pc20=5.5459
SUBJECT_SAMPLE_FACTORS           	299-K23NIH-168	13765659	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=32.1; fev1_pct=108; pc20=32
SUBJECT_SAMPLE_FACTORS           	016-K23NIH-171	13765668	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:1 | daily_dose:2	age=47.7; fev1_pct=81; pc20=0.315
SUBJECT_SAMPLE_FACTORS           	500-K23NIH-169	13765678	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=18.3; fev1_pct=102; pc20=4.514
SUBJECT_SAMPLE_FACTORS           	058-K23NIH-172	13765705	race:1 | diplotype:1 | ethnicity:2 | ever_smoked:1 | daily_dose:2	age=20.5; fev1_pct=88; pc20=0.5215
SUBJECT_SAMPLE_FACTORS           	293-K23NIH-173	13765714	race:2 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:3	age=10.9; fev1_pct=75; pc20=2
SUBJECT_SAMPLE_FACTORS           	504-K23NIH-174	13765561	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=10.8; fev1_pct=85; pc20=0.8052
SUBJECT_SAMPLE_FACTORS           	244-K23NIH-175	13765579	race:2 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=29.49; fev1_pct=84; pc20=0.7492
SUBJECT_SAMPLE_FACTORS           	531-K23NIH-178	13765605	race:1 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=13.3; fev1_pct=106; pc20=32
SUBJECT_SAMPLE_FACTORS           	529-K23NIH-177	13765615	race:1 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=11.7; fev1_pct=82; pc20=12.0273
SUBJECT_SAMPLE_FACTORS           	539-K23NIH-180	13765635	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:1 | daily_dose:3	age=16; fev1_pct=100; pc20=0.4674
SUBJECT_SAMPLE_FACTORS           	547-K23NIH-182	13765645	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=14.77; fev1_pct=114; pc20=3.387
SUBJECT_SAMPLE_FACTORS           	541-K23NIH-181	13765079	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=30.75; fev1_pct=80; pc20=32
SUBJECT_SAMPLE_FACTORS           	251-K23NIH-183	13765107	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=10.28; fev1_pct=102; pc20=6.7272
SUBJECT_SAMPLE_FACTORS           	536-K23NIH-185	13765118	race:2 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=15.72; fev1_pct=103; pc20=1.2434
SUBJECT_SAMPLE_FACTORS           	533-K23NIH-184	13765124	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=14.63; fev1_pct=87; pc20=1.7632
SUBJECT_SAMPLE_FACTORS           	291-K23NIH-186	13765162	race:2 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=11.83; fev1_pct=88; pc20=32
SUBJECT_SAMPLE_FACTORS           	553-K23NIH-188	13774973	race:2 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=14.53; fev1_pct=81; pc20=1.486
#COLLECTION
CO:COLLECTION_SUMMARY            	Whole blood is collected in an EDTA vacutainer at Visit 2 after two weeks of
CO:COLLECTION_SUMMARY            	fluticasone therapy. 1 ml aliquots at 80°C
CO:SAMPLE_TYPE                   	Blood (whole)
CO:COLLECTION_METHOD             	Whole blood is collected in an EDTA vacutainer (Visit 2; after two weeks of
CO:COLLECTION_METHOD             	fluticasone therapy) and is stored on ice. Within 2 hr of collection, the sample
CO:COLLECTION_METHOD             	is centrifuged at 2000 rpm in a 4°C refrigerated benchtop centrifuge and the
CO:COLLECTION_METHOD             	plasma is recovered and stored in aliquots at -80°C.
CO:COLLECTION_LOCATION           	Nemours Children's Clinic Phlebotomy Laboratory.
CO:COLLECTION_FREQUENCY          	One time
CO:STORAGE_CONDITIONS            	Described in summary
CO:COLLECTION_VIALS              	10 ml potassium EDTA vacutainer
CO:STORAGE_VIALS                 	1.4 ml Micronic unthreaded 2D data matrix tubes with TPE push caps
CO:COLLECTION_TUBE_TEMP          	4°C
CO:ADDITIVES                     	potassium EDTA
#TREATMENT
TR:TREATMENT_SUMMARY             	All subjects will be treated with at least 110 mg of fluticasone propionate once
TR:TREATMENT_SUMMARY             	or twice daily (Flovent® MDI) during the 2-week treatment period.
TR:TREATMENT_PROTOCOL_ID         	NCT00708227
TR:TREATMENT_PROTOCOL_COMMENTS   	Note: Fluticasone was not the intervention in this project; all study
TR:TREATMENT_PROTOCOL_COMMENTS   	participants received this drug for 2 weeks prior to blood collection for the
TR:TREATMENT_PROTOCOL_COMMENTS   	sample being used for the metabolomic analysis. However, participants did
TR:TREATMENT_PROTOCOL_COMMENTS   	receive different doses of fluticasone in order to have them remain on the same
TR:TREATMENT_PROTOCOL_COMMENTS   	dose that they were on prior to study entry. This was to ensure that their
TR:TREATMENT_PROTOCOL_COMMENTS   	asthma remained stable at the end of the 2 week treatment with fluticasone.
TR:TREATMENT_COMPOUND            	fluticasone
TR:TREATMENT_ROUTE               	nebulizer; inhaled
TR:TREATMENT_DOSE                	110 mcg, 220 mcg, 440 mcg, 880 mcg
TR:TREATMENT_DOSEDURATION        	daily
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	none
SP:SAMPLEPREP_PROTOCOL_FILENAME  	GMetabolomics_LCMS_Protocol_092117.pdf;Appendix_A_Internal_Standard_Prep_GLCMS.pdf
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Dionex Ultimate 3000
CH:COLUMN_NAME                   	ACE Excel 2 C18-PFP (100 x 2.1mm, 2um)
CH:FLOW_RATE                     	350 ul/min
CH:SOLVENT_A                     	0.1% Formic Acid in Water
CH:SOLVENT_B                     	Acetonitrile
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_RESULTS_FILE               	ST000954_AN001564_Results.txt	UNITS:Peak Height
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	Peak Height
MS_METABOLITE_DATA_START
Samples	13779184	13779193	13779201	13779209	13779234	13779260	13779270	13765456	13765466	13765511	13765520	13765529	13765547	13765863	13765893	13765902	13765925	13765368	13765377	13765395	13765414	13765432	13765440	13765745	13765773	13765807	13765815	13765265	13765274	13765281	13765289	13765316	13765325	13765354	13765181	13765207	13765227	13765247	13765659	13765668	13765678	13765705	13765714	13765561	13765579	13765605	13765615	13765635	13765645	13765079	13765107	13765118	13765124	13765162	13774973
Factors	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:1 | daily_dose:3	race:1 | diplotype:1 | ethnicity:1 | ever_smoked:1 | daily_dose:2	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:4	race:1 | diplotype:1 | ethnicity:2 | ever_smoked:1 | daily_dose:2	race:1 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:2 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:1 | diplotype:1 | ethnicity:1 | ever_smoked:1 | daily_dose:2	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:1 | daily_dose:4	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:2 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:4	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:1 | daily_dose:3	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:1 | daily_dose:4	race:1 | diplotype:2 | ethnicity:- | ever_smoked:2 | daily_dose:3	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:3	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:1 | daily_dose:2	race:2 | diplotype:1 | ethnicity:2 | ever_smoked:1 | daily_dose:4	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:4	race:1 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:3	race:1 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:1 | daily_dose:2	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:1 | diplotype:2 | ethnicity:1 | ever_smoked:2 | daily_dose:2	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:1	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:1 | daily_dose:2	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:3	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:3	race:2 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:3	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:2 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:3	race:2 | diplotype:1 | ethnicity:2 | ever_smoked:1 | daily_dose:2	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:1 | daily_dose:2	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:1 | daily_dose:2	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:1 | diplotype:1 | ethnicity:2 | ever_smoked:1 | daily_dose:2	race:2 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:3	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:2 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:1 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:1 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:1 | daily_dose:3	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:2 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:2 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:2 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:2
1-AMINOCYCLOPROPANE-1-CARBOXYLATE	2934479	3930503	3079367	2485179	3007762	3166732	3427421	3602880	2669999	3717868	3438725	3407571	3224935	3903488	1989815	2007649	3936188	3901312	3525319	3638491	2792389	2418954	2710489	2654258	2625028	3175240	3992643	2869127	4206777	3363592	3425983	3123059	3901859	3491955	3096221	2729776	3240286	2043280	3243213	3591967	2109852	2475147	3879035	3012779	1893934	2959118	3343148	2977452	3298685	3912377	3049539	3793387	3311360	2986113	3019143
2,6-Dimethylheptanoyl Carnitine	448611	173586	666631	405317	535663	206830	452960	401010	1383133	1648937	360279	579965	536982	203290	262440	764868	352965	2346480	335070	315808	662056	191852	445991	644370	329878	186813	224055	279695	298999	373330	298558	216056	262177	557681	320843	398785	203619	846891	265625	873477	611503	417866	101892	492364	288608	736195	762663	362179	149067	150947	749319	133893	189511	392121	564455
2-hydroxyglutarate+Na	42292	52179	60096	127705	43154	60996	91753	72489	67897	37341	106203	51900	41916	98651	56253	27685	54388	48249	39378	45634	57755	55204	71587	30823	66957	59378	60771	45208	83778	51087	42396	49768	55485	110727	63661	95231	54255	75952	31745	36099	34133	57158	46147	79761	76707	68858	59240	45924	66851	39991	44036	33134	33128	64278	44281
2-hydroxyglutarate-water_R1	102489	165338	197630	425139	134467	230918	643911	211159	215561	138813	329359	162381	121107	309680	177604	92736	162157	156490	128980	110113	161561	179245	215664	102537	229184	202379	209279	130758	237214	135097	130291	175630	147126	368807	209429	260531	161686	269688	112280	125942	92247	162891	159496	250602	221478	209343	160628	143716	298212	368486	151167	98589	113004	282827	140078
2-hydroxyglutarate-water_R2	83528	86203	110861	223767	85256	83223	116336	96418	305637	109777	93087	68202	72705	120267	87375	92736	80377	75496	97229	81741	106500	155569	94611	64252	102947	95510	110851	84485	118859	100808	76214	155345	51542	79067	214176	135456	124526	78755	91702	111468	78725	67941	64157	256593	103420	70027	77236	76927	87454	384108	65619	98589	61913	294894	78185
2-Hydroxyphenylalanine	205000000	311000000	172000000	218000000	216000000	168000000	228000000	215000000	294000000	240000000	209000000	156000000	186000000	138000000	162000000	137000000	253000000	208000000	150000000	175000000	178000000	143000000	228000000	188000000	114000000	195000000	123000000	367000000	236000000	168000000	154000000	200000000	202000000	224000000	209000000	190000000	243000000	138000000	110000000	186000000	145000000	150000000	208000000	180000000	129000000	146000000	193000000	212000000	159000000	170000000	191000000	151000000	191000000	175000000	201000000
3-HYDROXYANTHRANILIC ACID	38213	46332	33081	136551	31198	43331	42610	62461	90768	102033	27901	51786	40942	31125	106915	36204	60033	102771	16918	33684	43704	21264	44687	83352	33471	40406	54259	30013	55108	31331	43628	58652	45898	27453	47428	40544	80604	33478	52214	66604	41124	37993	33726	54569	44872	25694	55364	37143	57540	44838	39629	44798	24972	64356	43502
3-METHOXYTYRAMINE	85373	31870	92886	170544	53029	39771	34548	80077	206565	152680	24913	32103	101156	36795	53509	30941	144651	39142	36876	39977	88248	35157	53713	47021	98830	56152	105514	60363	86536	147584	27769	99091	28952	34906	43274	39913	91413	22278	77874	105935	71385	39594	33925	34879	777335	23221	42935	46144	30880	255595	34433	540004	33706	51961	45890
3-UREIDOPROPIONATE	434575	327009	444309	324810	331117	451931	498364	447123	435422	758131	334060	452103	473373	326333	512307	445261	312091	471924	491728	289924	427704	198216	302677	395357	317416	278842	332802	361393	362000	378683	434800	479695	427991	395192	810179	367244	642213	419318	311392	459867	441532	448691	251062	474950	1015838	283533	552834	486302	525356	235463	337956	287487	348917	364567	497449
4-AMINOBUTANOATE (GABA)_R1	39000000	31500000	28300000	45500000	44800000	28500000	18600000	43900000	33400000	45600000	21200000	35800000	57900000	10500000	23100000	25700000	28500000	37100000	17300000	39800000	36400000	19100000	35300000	34100000	11800000	41100000	47800000	28900000	39300000	33100000	22000000	41200000	47800000	44500000	37400000	32100000	34600000	41900000	17400000	58600000	33000000	30200000	31300000	39800000	29700000	29000000	21600000	24200000	33200000	69500000	49900000	35900000	26300000	20400000	22200000
4-AMINOBUTANOATE (GABA)_R2	2056236	4140685	5544180	1926742	2466279	1190350	1821212	3220654	3459194	3856208	1642137	2414318	3210332	795579	1336021	4480551	3131150	2228922	2325961	1384878	2252804	1266225	2437811	3665718	2235742	1291131	4326344	3258076	3391791	2524176	1126799	2753642	4339076	2341223	2035213	2455177	2358252	1513060	1162375	4790534	3540313	3447340	981992	2341842	4396457	2276194	2729321	3110208	4093377	3861753	2367921	2959862	1219064	1792605	1340248
4-HYDROXYPROLINE	7300163	13100000	12900000	4991288	4924079	5214734	15000000	6909769	6907342	5975412	7502598	9999441	8781217	5274238	4543077	3081663	6139559	11000000	9578089	6412601	7187533	5495685	5409411	4219778	5156154	15400000	10900000	6961300	9561431	4331636	7940765	4624212	7473914	13200000	16600000	8623890	14900000	8194427	2716495	3661497	4069776	4440786	16300000	11000000	2985434	7124259	9224852	13100000	6738346	27300000	19100000	10400000	5486166	49000000	8389731
4-IMIDAZOLEACETIC ACID	359770	255698	429645	382574	196072	366212	465939	219400	630422	527151	255624	328625	536066	425987	307537	284660	289421	297211	357711	326305	248730	191107	363576	422629	509625	292812	365378	286682	364647	359289	329146	455941	250480	374515	379257	371755	408182	249913	543093	369629	357221	256858	241110	319617	286086	296806	362846	342617	368245	287680	295090	347600	370659	513709	267116
5-AMINOLEVULINIC ACID	462429	859446	594605	592192	499442	539611	981248	566065	748472	753925	472332	627020	684356	776204	443409	464673	556984	658325	475104	562749	522369	299301	689792	799847	628945	582319	644308	528952	846503	542048	567835	679038	459580	600279	688165	690320	538988	637650	527564	630998	783138	558359	719883	738479	558938	562817	605289	673316	551681	383698	597919	641517	415498	970056	793683
5-hydroxyindoleacetic acid	929469	1259511	958726	1292641	857817	751460	994640	1133904	1513932	1954653	1383182	1489616	1137024	1187318	1171894	1926271	1425160	1871951	680956	1088269	1756367	840133	1408007	2207674	1368007	778550	864459	1756489	1205405	821457	1760576	1701942	1064801	1082637	1327784	1267284	1319373	604633	1002897	1271960	1359586	1048237	1570607	1350948	839281	1250827	1968374	1197086	1188065	721150	1236008	799537	985557	651220	1005813
5-HYDROXY-L-TRYPTOPHAN_R1	345138	1735416	600027	1281468	371442	894889	1243206	969630	1337118	725269	2046507	780948	598839	394774	1472489	183287	680900	855867	520707	633430	611324	154937	1596577	468145	450863	704292	1028041	1211142	986382	693434	408707	742849	228005	2645938	623884	834610	584928	1089549	296670	729165	820054	905765	1112831	1422579	684894	1530061	1113010	839370	1445442	968934	1333114	584735	797734	1308458	743555
5-HYDROXY-L-TRYPTOPHAN_R2	245091	1794272	227631	1269250	115605	930775	498112	156827	1369067	741533	124624	794700	612842	391737	185007	185288	412386	401861	516471	677782	621149	264051	284670	285429	196593	176250	1065550	1228265	313737	135888	273948	340699	249851	311709	283687	620116	324099	1119621	304628	481610	821967	259035	1125144	964601	375788	631669	1140556	610683	611036	1000171	1330450	553806	807961	1317428	394882
5-Hydroxymethyl-2-furaldehyde_R1	5530898	6209481	5728044	5861879	7716384	6830186	6667454	15400000	5064988	4982769	5458972	5635933	6184172	9498214	7237929	5547244	5819639	6932032	6268112	5973773	6264815	10100000	4103918	5595499	9720053	12000000	6020194	4224822	5037519	5972085	3726611	8334212	5116241	5464660	14000000	5522242	7023770	5901070	5541954	4835603	4513113	5490725	5968269	7181068	5828992	6001769	6389577	5062247	7192664	33700000	4375987	5385470	4968392	6907862	8434148
5-Hydroxymethyl-2-furaldehyde_R2	1515657	1546768	1616383	1305744	2652414	2768907	2484665	3983453	1080896	649224	4352718	1246421	1440070	3574268	1576720	1938892	2200738	1995398	2472235	1802779	2578303	3875659	1082244	1309659	4881018	3102301	1233159	1072653	1413572	1367266	1078769	2403364	1286531	1534642	5090749	1240115	1542698	2272064	1128990	1113115	976230	1405042	1913858	1805704	1337018	1716328	1849862	1828346	3352311	7808620	980241	1473618	1445048	5457092	2693333
5-Hydroxy-N-formylkynurenine	185940	211880	219461	157735	170710	177322	155093	160100	159312	167825	166690	190248	155480	133223	126171	122655	96469	115919	121110	127397	135579	154190	178965	164335	110575	130595	132378	144790	131973	119195	126081	134943	148373	128387	126304	135076	78125	101590	102116	98898	109103	103299	99842	97962	105706	110886	114099	93118	106663	104123	91244	87333	114877	104350	86615
6C-SUGAR ALCOHOL	808728	1098185	3901961	706651	1216843	1607899	779049	748487	2333397	9077167	1996177	535217	610053	1200977	883775	1411430	20400000	1073097	977660	1078872	4295296	1208358	2383767	900726	4227330	1369215	472083	923800	628636	2317235	689199	1429234	477885	35300000	2935630	510195	1221264	1293863	4934701	1214890	5729349	1158923	997406	828953	3582087	836483	915359	3085611	1039010	973491	393461	483821	516326	2174100	7259339
Acyl-Carnitine(5-OH)_R1	383566	724697	731038	1055787	560229	570403	1261846	1223471	756621	957599	1174045	1056969	685893	888900	558989	601009	982528	1091501	610215	615516	483570	884911	924126	687440	847958	547165	634083	722049	1187548	404685	511803	883091	1206144	1230880	769603	553499	1388212	1065161	516715	836173	553880	1195008	758610	1055462	1313063	756191	777489	679382	1652974	810598	867116	1026992	579013	960696	1139397
Acyl-Carnitine(5-OH)_R2	412645	744441	754516	1038752	43027	576004	1348966	1241943	757515	946981	1223183	1065166	750335	897068	563162	605847	970446	1136838	622224	627614	492190	905317	918738	709509	866290	535455	642738	714309	1246913	427299	521646	880521	1264280	1214894	797495	563546	1396456	1078064	520736	825664	579459	1241059	777121	1070450	1396572	786707	787120	716922	1653175	48495	924339	1091049	622929	954680	1154078
ALANINE/SARCOSINE	27200000	33600000	39400000	36500000	44700000	35600000	27700000	41600000	34000000	35400000	38600000	27000000	28600000	22900000	29300000	31400000	34100000	34700000	23500000	29600000	42000000	37900000	34600000	34100000	38600000	39700000	19300000	29400000	30500000	37100000	33200000	39200000	18900000	36200000	36500000	32900000	30300000	27600000	25100000	33100000	18500000	24200000	36400000	26800000	17500000	25900000	30800000	31500000	35900000	24800000	23300000	28100000	22900000	49000000	35400000
ALDO/KETO-HEXOSE_R1	377000000	338000000	364000000	340000000	455000000	337000000	366000000	694000000	288000000	278000000	272000000	301000000	338000000	490000000	402000000	274000000	333000000	330000000	401000000	342000000	347000000	454000000	266000000	320000000	323000000	589000000	328000000	253000000	250000000	304000000	201000000	387000000	302000000	274000000	528000000	312000000	383000000	271000000	330000000	265000000	277000000	274000000	342000000	353000000	342000000	314000000	346000000	295000000	311000000	1280000000	283000000	287000000	336000000	303000000	440000000
ALDO/KETO-HEXOSE_R2	1344689	1025163	1219868	1012049	758832	1213858	1045442	2386184	924492	1009444	714795	836692	878635	1698888	1081277	764810	1119277	659700	1371766	918624	240820	1360822	489004	1140950	1251549	1664426	1334771	728242	734968	813130	687653	1111090	177094	675489	1512935	1239429	1212530	1180198	887109	557100	638628	799584	1142438	1313188	290492	1194968	1011822	974820	860552	4759896	1013610	786431	1230924	953288	1184098
ALLANTOIN	1004622	2148484	1276944	1616618	1260859	1465518	2393555	828531	3629975	1455906	1079855	1389655	1615109	1426652	1497737	1751353	1923992	1405854	736334	1398637	1972457	1018809	1699922	1631381	2308949	1912598	1073963	2908519	1052827	747808	1263249	2451918	1146018	1743446	1922773	1496751	1343538	1075107	1308885	1263405	1426814	970148	1437500	1202585	1220117	1414704	2194203	2045777	1975755	1417083	1068023	1470649	1081205	2688199	2478739
Allopurinol	45211	69000	84355	42474	79679	166148	289158	78297	71098	48821	135007	658952	93336	178377	99830	31523	179214	434703	105499	117572	176669	371793	95176	49674	197965	452105	51425	1169552	99232	89565	67724	120464	110568	6095415	211937	576746	652811	117574	55763	43087	82902	127195	449464	901825	157796	195102	366415	169267	480033	183597	820274	485185	185308	7847280	414532
ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE	1370166	1275596	1139914	1674165	1614069	774528	835081	1626852	2515223	2362765	925863	1036267	975961	907033	785713	801050	1924212	1171943	806638	766861	967870	785041	930017	1121217	949327	1337227	1252751	890605	1257445	1212496	959067	1408504	813652	893442	1043462	980969	1085246	727483	952633	823380	870023	992731	909531	926653	767299	1132314	1099393	971372	1073341	1922777	1035261	1216685	1011679	1227272	1355187
Anthranilate	193118	146625	144875	114174	129602	140684	144504	94434	156390	174608	132939	108225	124757	114117	160259	114684	100766	99863	143766	125117	120248	120692	137084	128566	106633	139715	149430	169907	158919	91992	154333	127420	147449	110811	135612	159597	177168	133140	94159	110375	123825	94119	118280	112815	108425	133171	120811	153484	135435	144520	170443	95844	210892	106130	114269
ASPARTATE_R1	1339212	2755422	1360804	1994682	1858003	2120931	1885478	2691412	1846296	2311602	2119484	1807655	1874476	2373143	1989461	1825102	1991235	2253439	1872626	1849194	1609023	1836184	2159965	1849586	2230080	2992323	2133123	1733143	2287293	2263246	2087888	1124184	843129	1317778	2893417	1293887	1127027	936515	1109791	953408	919050	1321365	1208683	1092962	1199444	917203	629863	758438	1172409	1356356	905365	941744	935004	1217950	1271751
ASPARTATE_R2	1361279	2701338	1357443	2002324	1883045	2129213	1932262	446027	596748	2280058	2154239	1821478	1928098	538271	2060939	447772	465441	2233453	1969337	503659	1595285	1870799	508064	557379	591117	562706	2163443	1730482	610854	480039	492164	590199	876649	1327109	543651	661539	473548	1045096	407296	449593	971557	443161	1215117	1065423	1228246	438643	462617	793495	563515	1394744	935146	531634	982142	541889	1306363
BOC-D-Phenylalanine_R1	52500000	63400000	70400000	47400000	53200000	67800000	62900000	51400000	64900000	57600000	54300000	58800000	65900000	58200000	49900000	50600000	43900000	42800000	52600000	51400000	49600000	50200000	55500000	52100000	53500000	54100000	62700000	59500000	55500000	46800000	58100000	56900000	49600000	54000000	56900000	63800000	61400000	61800000	44400000	49600000	58200000	49600000	48600000	58900000	50100000	57300000	57500000	56200000	50400000	60200000	47800000	57100000	51800000	47100000	45600000
BOC-D-Phenylalanine_R2	145686	133730	148658	115844	114392	134917	125411	112466	134083	119464	123213	128860	145845	138834	112847	125599	96399	99354	117312	137543	121397	114007	108613	115866	111390	116034	121282	122888	128701	114075	121921	121519	115773	129045	130710	117049	128250	128368	103268	112160	113294	126992	113949	134432	105557	121151	105201	135778	131872	134888	102287	114990	131092	110030	108970
BOC-L-Tyrosine_R1	82400000	98900000	108000000	83100000	92400000	103000000	101000000	89200000	105000000	98900000	91000000	97800000	104000000	96200000	86500000	89800000	74200000	80700000	92500000	89600000	91300000	83900000	92900000	86700000	89900000	92900000	97700000	98600000	94100000	83300000	96500000	92200000	81500000	92900000	100000000	107000000	99800000	106000000	81800000	81000000	92500000	83900000	87900000	99900000	91700000	88400000	98000000	86600000	88300000	96800000	85700000	99000000	92900000	84300000	84200000
BOC-L-Tyrosine_R2	1153612	747179	565413	714086	686613	880559	810350	625790	1006724	771737	1185542	824270	793397	822485	692009	657912	621900	662198	1361527	655695	592105	626474	808629	699997	745575	703143	757564	858447	777788	682330	888228	692230	509696	837143	1031930	931647	939334	1017033	749079	680801	745851	691431	654717	791423	762389	739115	794584	956869	643064	726844	1149230	734557	1079550	725473	784236
BUTYROBETAINE	51400000	56300000	63000000	60900000	38000000	51300000	60100000	58900000	73700000	77300000	47700000	66900000	73600000	50000000	45900000	81100000	60900000	68900000	58400000	49500000	59800000	51600000	73500000	90300000	55800000	48200000	51100000	40000000	82200000	67400000	49500000	72100000	60800000	61300000	51700000	71200000	69800000	53400000	47800000	71400000	48200000	63600000	63800000	73400000	62000000	58500000	43900000	53200000	67600000	52100000	52000000	51100000	39900000	60800000	45800000
C5-SUGAR ALCOHOL	580217	364298	528716	605895	569331	389418	417980	340147	635824	633008	583752	403158	536754	435682	577964	405305	848699	501990	356625	478091	529809	586193	541343	637141	604993	614912	388680	587444	335853	380598	479249	658381	391826	534923	475707	530851	660009	480107	561210	467158	401297	475891	508896	329940	538112	437651	603093	457344	598667	315689	364741	412141	346654	496060	420420
CARNOSINE	682286	421218	1158603	315932	512292	621634	794679	459605	2217504	680281	434464	750530	503206	282414	243665	633029	1527095	397048	443132	668659	462696	402680	557362	732065	642099	3503780	387259	349063	1091793	419695	961691	835589	454470	394631	352916	615872	971159	465407	682912	446285	547901	310916	1764862	942840	466588	349249	371623	541809	559876	921645	936090	385935	595958	926511	599764
Chenodeoxycholic Acid (CDCA)_R1	495808	537232	92191	443483	942373	263023	1552700	202919	75906	193385	246007	756133	155620	511881	314591	150411	383740	38619	27742	1110921	1398266	2215124	512547	215341	1709493	597269	459516	251210	138416	182790	84622	552208	170104	173913	137147	573010	368077	46010	443200	189248	620728	42637	71470	80120	34235	200640	524597	255249	149192	332939	220540	48279	52002	130768	370606
Chenodeoxycholic Acid (CDCA)_R2	410569	547503	102079	494502	923684	277944	1718416	205776	75906	85038	119784	390719	113545	710755	328586	41358	129705	38619	27742	620692	1459931	870679	96159	273471	1690874	611298	135088	259742	143106	189777	96849	176131	170949	109486	311130	586092	372298	146377	469287	215759	642529	42637	71470	131620	34235	206488	520603	299209	66707	327352	142696	48279	52002	73436	138773
Chenodeoxycholic Acid (CDCA)_R3	72389	68080	19894	50989	132933	33914	177200	28084	8661	33438	42316	115047	25117	91737	54400	24882	55920	5510	0	80971	171225	81596	72218	30028	197097	83291	65397	33934	21229	27332	12077	78196	23978	27754	37339	78689	58856	13004	60177	28912	101063	0	6814	10951	9145	30241	61489	38363	32638	45729	28922	0	0	21422	58810
Chenodeoxycholyglycine (GCDCA)_R1	1151394	1179552	593014	1059046	1117631	2820985	1141819	1437589	562176	844068	3466088	657139	2656323	1209332	836428	4908165	2108739	458474	1656006	1390267	4822958	999393	2563762	292467	2210245	1629686	732995	3569548	1140984	520771	1142800	1106270	179032	1350715	6768688	497572	224554	1255246	748771	838871	1809808	93328	298068	2460749	291669	1685211	1774997	3031171	596646	2633467	465254	353570	481035	10400000	2801423
Chenodeoxycholyglycine (GCDCA)_R2	1222287	1172945	645333	1017731	1067586	2741925	1144131	1514503	557495	893593	3491434	643300	2640728	1254793	865940	5153551	2205398	443377	1853322	1441104	5006020	1038704	2623115	292656	2341224	1627383	705179	3621123	1105779	539875	1193603	1121838	157883	1392736	6957829	375705	191542	1241173	773413	860833	1934206	91487	311810	2595799	299738	1666588	1917518	3187595	593809	2555359	477018	361757	477993	10800000	2828082
Chenodeoxycholyglycine (GCDCA)_R3	1089746	1014447	603029	1654005	2234442	1514128	382743	595230	495399	621638	3299659	304789	544802	773933	1102128	5087606	2481349	109449	269672	1774513	5835857	3298282	2898222	112746	813358	2592007	1097995	2921936	986763	284665	654278	1041570	240231	406300	7062274	576002	547669	1273924	953523	608772	1902650	95109	339882	507563	173538	906393	1938472	1740840	375112	3074542	251541	407914	116460	4117809	1401404
Chenodeoxycholyglycine (GCDCA)_R4	438826	477093	267306	440848	483901	1150069	461521	624921	216333	359537	1445450	267057	1100136	580717	377146	2148344	892296	212019	680522	573928	2094209	467670	1103375	127693	939794	690445	328655	1460586	464215	209539	471741	451699	83295	582966	2858328	214301	97459	542578	336793	364106	778230	46212	139600	1056772	124649	722291	767451	1194812	259101	1069911	201879	174433	193828	4575563	1196641
Cholic Acid_R1	94075	56323	32967	23407	66750	41008	1686654	71210	14304	112181	44604	84574	45637	638198	62307	32063	36949	176639	38725	1696195	79816	1851234	39280	113664	875953	73970	264663	38867	48377	12936	52984	293659	47834	116048	109824	39960	11601	74605	21184	8380	47945	62536	25245	150377	11790	62843	477015	50492	20760	41833	137223	18361	21490	157296	102652
Cholic Acid_R2	77983	44037	13407	26030	29299	29142	1028756	70148	9024	73967	34209	45623	32484	448777	47977	28471	30320	178568	22592	1397174	67544	1737124	36650	85401	748351	60517	197103	26365	44363	10378	41499	222822	37824	100773	90630	31765	0	47893	10698	19352	36027	59098	18598	103096	7843	51749	374291	34191	9492	31730	108068	10363	11791	151606	92724
Choline	121000000	154000000	146000000	164000000	120000000	127000000	124000000	183000000	116000000	156000000	127000000	131000000	129000000	148000000	169000000	138000000	185000000	151000000	93100000	134000000	156000000	137000000	128000000	149000000	170000000	135000000	131000000	135000000	148000000	125000000	109000000	132000000	150000000	155000000	134000000	108000000	159000000	88700000	149000000	121000000	117000000	129000000	137000000	120000000	142000000	143000000	135000000	120000000	154000000	103000000	122000000	127000000	98000000	184000000	174000000
CITRATE	152000	120558	211864	141725	154510	130970	184058	134501	124896	185897	134830	147254	137881	145767	231022	157488	147983	204689	170200	205051	206974	120873	170391	173838	197660	147369	159333	123216	169598	116790	169105	158621	141288	174787	237457	222300	193902	110839	240397	213588	191488	112594	182339	326249	165751	202153	194300	221485	150261	180953	198288	237493	163730	322243	144712
Citrate source fragment (+H and + NH3)	452058	478976	850081	450656	517681	550199	762104	363404	582016	704248	398747	577390	530001	621720	640269	463732	489688	655062	560785	660723	652022	324644	655217	556293	588170	538105	701941	489970	613707	389663	639406	635835	386417	598514	685727	872281	789723	429869	825451	646434	796694	331530	557761	1172773	512807	668429	682264	617051	430967	684761	604775	761845	470777	932561	435426
Citrate source fragment (+NH3)_R1	175841	189786	282621	204871	227384	195326	284427	174966	210125	271606	153622	218679	185592	233822	324982	205248	201303	287677	220630	274796	296091	145725	265290	221043	241556	208596	266978	182318	240646	145666	264683	240168	180193	241262	298333	325460	285621	160202	359689	279850	300285	154975	242561	480649	237025	286631	284868	273325	209493	281621	252217	319436	186231	428946	192097
Citrate source fragment (+NH3)_R2	92634	98428	166335	83438	108561	114328	147138	75111	115518	139905	75678	119346	101102	113946	130307	89624	103624	127391	115545	135342	129402	66614	131021	107100	112983	107681	138508	103525	112878	79024	130291	126846	85755	120057	151071	171611	154511	80899	162620	125345	150728	68613	118710	238390	100527	126989	143925	119338	82885	137777	114744	156412	94471	174448	89680
Citrate+Na	372809	366423	705942	347052	422134	438273	602931	309195	463376	559634	323889	462275	399930	490935	562224	362162	391363	538248	434112	540414	562075	266190	521089	460124	483768	436631	563515	409410	483502	293396	508373	488623	331429	474189	615507	690714	655246	349130	645683	551214	599576	284503	452930	961226	429548	531319	538327	523919	383060	537478	486396	625775	375413	800689	365538
Citrate+NH3	769363	523384	799350	757747	735256	455131	741989	609464	490402	776253	650765	644896	550724	625046	1239717	764357	738214	1062553	858737	974715	1021909	568863	744303	842388	924646	651537	667421	529029	754394	598530	685303	709963	735379	810546	1098068	893021	782103	464810	1223692	1063321	852871	594747	966891	1331096	864555	886025	907942	1032167	753390	759698	952876	1094705	756240	1684005	744304
CITRULLINE	13100000	15900000	5373312	12500000	23500000	9945917	17700000	20800000	18800000	16700000	14900000	16300000	13400000	8009524	9310745	6808576	27500000	24200000	11300000	11300000	15200000	12300000	9774033	19000000	25600000	30100000	11300000	17100000	15600000	20800000	16900000	22000000	12900000	19900000	22000000	22000000	20000000	7046698	16900000	21900000	10200000	13200000	17200000	17200000	13600000	13200000	15100000	14700000	20300000	44200000	12500000	20200000	9255341	15900000	12600000
CREATINE	368000000	431000000	613000000	176000000	281000000	221000000	229000000	296000000	183000000	186000000	333000000	204000000	299000000	411000000	222000000	164000000	409000000	149000000	218000000	271000000	452000000	285000000	182000000	105000000	125000000	314000000	523000000	388000000	608000000	142000000	347000000	211000000	215000000	246000000	375000000	329000000	557000000	466000000	126000000	482000000	177000000	228000000	309000000	635000000	245000000	210000000	159000000	178000000	221000000	500000000	335000000	87100000	134000000	398000000	533000000
Creatine-D3	39700000	51500000	40300000	42900000	40900000	54400000	49600000	53100000	49600000	44100000	44800000	50100000	51900000	51500000	46200000	47800000	47300000	51900000	51200000	52000000	45300000	47000000	50500000	56400000	50200000	43500000	45200000	45400000	44500000	52300000	50600000	50100000	47600000	46200000	51300000	44000000	39400000	47200000	50100000	43000000	47800000	46900000	50200000	47000000	51300000	52900000	52500000	47400000	47800000	45300000	43600000	58900000	50700000	46000000	45600000
CREATININE	379000000	470000000	523000000	491000000	410000000	569000000	493000000	502000000	678000000	704000000	584000000	518000000	726000000	656000000	452000000	622000000	580000000	663000000	508000000	509000000	465000000	490000000	541000000	782000000	751000000	388000000	544000000	295000000	728000000	516000000	543000000	665000000	447000000	440000000	398000000	599000000	583000000	464000000	647000000	563000000	486000000	564000000	351000000	372000000	629000000	456000000	454000000	454000000	596000000	503000000	385000000	561000000	400000000	490000000	510000000
CYS-GLY	10500000	10900000	3185519	8690542	6338270	8936284	8239393	12100000	10800000	6869770	7121461	10900000	6147534	9026881	6393623	8798909	7020248	8995491	5152684	4406168	3019144	7188654	7457816	8285623	4614236	6010109	6127084	7251258	7272438	6856111	5517465	7126168	5731679	13100000	7959853	8073901	8235284	7936620	8166924	5290135	6994660	7906372	7789142	5977069	6111560	12100000	8051802	5454347	8442635	5580501	8652203	6006223	7852292	7973923	7590477
CYTIDINE 2',3'-CYCLIC MONO-PHOS-PHATE	218572	513917	82680	633564	55584	53182	56788	496200	46868	44428	182908	179590	17014	62707	56927	26243	272223	208737	21056	31920	60516	48315	61882	26470	17728	35952	120066	102307	35647	33839	23126	59401	34784	417586	25321	71890	54026	43226	73497	16884	47203	1064491	57104	59349	122134	34441	29292	63197	49716	32112	29261	0	24439	199266	44952
D-GLUCOSAMINE 6-PHOSPHATE	202809	241616	234644	165161	256803	239466	307541	376978	172595	220776	238062	270520	197952	365558	311064	287192	181797	239664	260834	252370	272942	300963	282555	222421	232158	250436	213630	239205	192786	248449	153678	201446	244147	321981	640567	185465	341187	190662	254248	225626	225513	220544	269004	59617	340829	261420	329408	247611	263153	411216	274163	225033	275732	401684	376139
Dihydroxyquinoine	72892	31450	355686	254914	387222	168794	137239	71454	1359691	543263	617695	28586	58649	664961	68851	1610108	346927	74115	78620	58630	45678	412756	65340	149606	34899	171839	72558	96505	272597	106497	119575	209201	121039	124489	1860910	37303	699221	71921	993919	335398	75210	356914	16343	109444	44997	146362	76470	425649	65663	180600	153467	228249	102836	724552	258096
Diphenylamine	117253	114370	123708	85344	132644	183660	122065	135020	159200	95144	87731	177786	144917	130759	106319	137783	130770	99619	106946	139768	204251	125073	151675	131358	126368	163807	181365	147798	136345	112943	122668	143682	136493	141609	136303	193848	128684	92715	125947	95454	179814	118740	118846	126425	101124	102523	128395	94290	100725	125900	99485	92537	102807	127651	97132
D-Ribose	454205	202647	375503	885699	393111	390457	554333	442853	885638	1027099	541494	498642	491879	390346	365206	483817	972600	508038	200456	308374	520032	401710	349350	517288	673636	392166	233386	418089	341106	335300	591044	1339117	247563	415054	563875	419122	590606	485054	469488	369108	349894	311155	294947	324131	315005	233583	403441	420036	333986	572170	231597	297535	194286	494871	247008
Formyl-5-hydroxykynurenamine	87437	116103	96510	79243	86807	88321	83920	98897	81900	78867	74834	78535	75255	53758	55985	66411	57546	60318	54593	63154	72037	86444	90388	111376	57040	73026	71057	74727	79527	56135	65185	62581	70563	65806	59607	74000	73261	59971	56000	50562	56844	57998	65958	50446	48005	55663	52190	60040	46654	48703	56340	41550	49195	57136	43784
Formylkynurenine	320333	385262	334755	276614	263272	250891	288267	247985	251552	254545	246427	273292	189796	166920	179713	189936	165173	193886	171833	171286	200238	232380	263227	248648	166289	194524	173078	174743	190088	177335	178114	194097	165871	190251	174185	177241	163735	164968	152522	151257	162840	148762	155789	149589	146712	147422	165839	139080	147283	145462	126066	156073	133108	156219	156071
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE	23851	14331	70004	59452	27561	0	63727	31100	21252	0	0	21327	53907	53092	60996	53437	82224	46924	40859	68328	89659	55227	60038	25853	60892	73631	22910	93230	0	30590	54906	60286	47769	47897	32156	62676	34109	17998	44425	59524	45835	42479	18879	64391	62943	56405	51677	78855	24194	214877	42634	0	18126	0	28640
GLUCOSAMINE/MANNOSAMINE	2401562	1829367	1360847	2331480	2537797	1443923	1604731	5809630	1055837	1307749	3370308	1721959	1662501	2106584	2956690	2025488	2333617	2689532	2554862	1786991	2215153	4197475	1159447	2129708	2989894	3164147	1521442	1131225	1503687	2414490	1060251	2018134	2309119	2000563	4138045	1234310	1800443	1490374	2145520	1688050	1205653	2723289	2161396	1861786	2372865	2083108	2184811	2138813	2492773	6949474	1906026	1929290	1993684	4740092	3107242
Glycerophosphocholine	11000000	26600000	9590310	29000000	12900000	15300000	11900000	38900000	12000000	9066016	30900000	14000000	5893080	13900000	14000000	4310783	17600000	12100000	6454144	7128605	16000000	17200000	11100000	7271062	15700000	14000000	14200000	14900000	10800000	12300000	3872002	13800000	9305535	19600000	12000000	6698605	8884915	14500000	5456642	4127217	4333010	22600000	8870214	7796073	8929795	16600000	10800000	6845521	17700000	14800000	8296774	2663835	4298157	16200000	17000000
GLYCINE	1195045	1149229	1768285	1285302	1040811	1468834	1909592	1028669	1251614	1387720	1466434	1558005	1745286	784943	1003178	1253792	2292337	1695978	1041108	2187952	1494389	1226000	1647534	1468094	1222049	1444604	838556	1517291	1823955	1379090	1381168	1271346	1201848	1937925	1131816	3036051	1209760	1169293	2028441	2384495	1061593	1507382	1167237	1377859	2048581	1660102	1762634	1434928	1314435	1152366	1389032	1582440	1358110	2112271	1105163
GLYCOCHOLATE	96781	45504	169899	107748	51817	162897	78565	31640	47781	44453	197712	60417	48796	88169	64729	433173	103056	33054	20742	364322	133467	175924	149526	23350	74250	96673	102755	106172	182995	39402	75379	73605	59456	126486	69203	93199	29930	33715	106002	35943	108900	37609	256765	86813	33337	59482	7816	75430	84685	115665	123682	25354	58885	137475	445223
Glycocholic Acid (GCA)_R1	704216	1425214	711536	1296123	1448661	3248767	280614	1573424	766198	629797	2999667	191158	1071415	2332718	894693	4940983	995737	255516	1599422	1323861	3841537	1162610	1077096	108894	1458677	2625659	877263	2672712	1154615	208323	4938832	1025557	114127	327293	5250648	170200	162541	615075	502445	278464	1771559	78515	94748	1838682	278653	546690	687142	997581	532225	2223027	476862	70676	163900	6247807	3166631
Glycocholic Acid (GCA)_R2	739901	1468567	772127	1408046	1452214	293868	126266	1669994	770856	655660	363925	211173	368331	165211	909440	4851069	1064651	257084	241008	90044	3866926	86538	74523	108894	103316	2610370	936803	172324	154155	211055	5128138	1055926	114296	157161	470545	175406	187321	212397	112578	288829	1813773	78515	382582	240836	309863	122852	700500	217171	92247	2330081	134911	123030	166654	461263	295588
Glycocholic Acid (GCA)_R3	150933	287273	149089	265628	307360	636008	64655	315718	169756	126236	587437	39802	225403	459087	180722	1005772	219800	56375	302196	279646	775077	325121	227225	52850	308779	535275	198012	550383	263433	46791	956884	210873	35377	53657	1054692	97776	154668	115597	115562	155527	352786	12591	73934	359730	75830	109268	139771	204820	106518	437221	110921	26604	47937	1276264	665930
Glycocholic Acid (GCA)_R4	99644	185231	85408	180586	191315	396097	46413	221701	103823	83554	361804	24460	140905	282770	119688	667869	144042	44258	190561	169678	503336	177336	155267	36749	208503	332265	117258	330967	148815	34202	618586	119231	22755	35474	622580	35374	32473	69428	78237	47669	228553	27270	45871	244569	35978	82794	92279	128760	74029	304998	67122	11483	48840	849682	443831
Glycocholic Acid (GCA)_R5	112435	186045	88990	197790	199082	331317	37180	238219	88799	90798	406937	23524	117702	290219	144996	677897	164890	47335	216151	186923	556665	184886	137074	10876	228194	355938	111258	319395	142203	30367	607678	119862	22996	48584	618770	28424	20990	70766	82980	42275	222779	8283	33071	242331	41709	86411	95014	132606	72081	267421	81269	8095	29535	967706	478946
Glycocholic Acid (GCA)_R6	95333	152301	96035	131016	145188	313958	35903	167030	87072	74310	339809	13897	103970	223312	97490	479858	106461	27070	179507	125385	371704	116525	99150	10925	140088	258015	95714	269327	113062	23104	445006	101541	10060	39239	559744	13765	12428	64321	55088	30124	179628	5830	46391	162744	31807	63088	67333	94344	53575	205701	63037	12247	22477	592536	338879
Glycocholic Acid (GCA)_R7	27686	63648	26666	64884	63849	116344	9135	67426	31071	29323	114534	0	46028	79837	46685	190320	56158	11205	57313	75773	138241	50243	39953	0	54537	109501	40004	87591	54607	0	161596	42993	0	10894	162474	0	8267	25900	23525	12398	63735	0	0	79942	14474	26841	36730	36328	24125	75769	23911	0	0	243418	128156
Glycodeoxycholic acid (GDCA)_R1	237315	262411	158646	362062	554376	428462	1149289	162051	122868	164993	3462943	664943	152455	1231099	281694	1163408	591456	465537	1683849	439767	1383654	743840	648779	296318	197944	1725944	300855	717168	1192623	515623	178472	1145153	189228	1454291	6825904	492654	157919	1350952	219289	156775	481711	107432	305555	2472004	63593	237391	1859514	3238793	106563	865287	479618	357849	526869	10900000	2807011
Glycodeoxycholic acid (GDCA)_R2	211450	82296	89192	136611	187340	130942	184293	232636	98223	144141	301650	116393	436678	190426	90881	408905	200042	81269	315123	142079	452082	262850	247569	47435	381928	225093	104634	242485	82230	82243	174949	173116	27824	217138	1116027	62532	60956	221031	133653	55725	165309	11284	52467	378183	49899	80658	286721	169008	107067	282035	80718	59035	92971	356102	124875
Glycoursodeoxycholic acid (G-UDCA)_R1	1007175	1208284	81843	90079	300702	786179	171216	844435	105826	410162	733037	237886	490685	1048630	345125	6874700	1146677	174658	87216	180322	427753	347277	1247506	246703	713237	348569	192957	1454748	636962	71909	217319	675320	75122	170510	374158	99250	60921	382514	1467416	358743	663242	300475	80034	557546	187553	173077	261797	266460	179033	239264	129941	460566	58795	1705828	618126
Glycoursodeoxycholic acid (G-UDCA)_R2	877965	1060460	67149	76070	295052	719396	140732	801404	96962	388730	621949	242196	460594	911160	315848	6410898	1116938	157884	79897	169448	409898	331878	1081664	251073	644192	315934	169408	1333831	589615	58111	193486	606217	48196	152508	343857	60843	42371	306273	1368521	294450	595592	307432	81820	495504	166113	145389	223982	208446	165840	194043	114533	407510	44027	1585775	593156
Glycoursodeoxycholic acid (G-UDCA)_R3	475396	553426	35122	45072	154928	363484	72253	437173	50612	195258	356905	126060	225139	535387	178242	3334075	554712	90229	40924	84631	208226	165236	569231	135651	331892	163288	105853	662465	326443	31947	124935	323357	29359	93282	177771	37028	31757	170233	733794	136161	298206	184912	52346	268397	85440	70854	118060	108287	92337	120888	61267	239473	27032	782713	318932
Glycoursodeoxycholic acid (G-UDCA)_R4	58860	75369	29412	9598	21159	63886	17415	46261	0	22660	40909	11149	37466	61402	20871	316251	57852	9223	0	8505	25357	20650	69995	9555	42381	11119	6715	65983	36248	0	8250	30188	0	12079	23534	21015	6967	22468	64068	9164	33373	19881	0	26667	7700	21565	18541	9141	10013	24054	6674	24715	0	79546	36603
GUANIDINOACETATE	3783008	3362432	1768825	3849220	3685343	3518211	4407632	4964600	4606408	4070153	4515489	2404630	4322066	1763863	2617311	1845131	3371518	4032336	3002766	2834399	3062379	2940795	2228832	3446808	6229333	4090833	2012981	1695517	3579654	5079400	1996987	4248378	3214150	3094765	2646409	3819630	2622165	1643327	2696494	2005779	1804865	3427005	2924085	3299772	2561974	2896452	2307630	2708292	5665816	7864118	1658258	2905366	2895726	3879629	1848130
HEXOSE-DISACCHARIDE	354611	990278	1391428	625373	572130	1006179	6292152	763493	322805	169215	592358	727834	164987	551467	1002134	387294	485871	1130284	171147	198641	1063236	1242631	666553	248040	1951356	983849	469508	438487	2506215	483870	104185	692438	220719	495158	536353	300139	272598	318886	139159	670914	114980	344719	187397	525897	604484	333662	363711	329466	7921250	1905499	135039	728312	392669	1437858	315475
HOMOCYSTEINE	4403981	5305654	5775790	11000000	10800000	4395892	3626955	3905342	5667730	10200000	4227445	4949019	4352728	4869962	11000000	8176468	9617253	4607196	4342095	3953713	5613016	3865882	5006364	6397837	3961808	4890483	3220219	4767482	3656758	4688126	6034651	4882079	7914572	5618229	3415968	10100000	4860909	3805014	6552229	7592899	2938703	4332522	4456067	3588004	5166911	9120140	9014287	3964002	5136249	8643284	5885296	5598157	3378311	3898331	3378728
Hydroxyhippuric acid	181325	113154	1030091	727020	1174221	636081	547930	183363	2753365	1499665	1568738	87694	237709	1809411	164244	2693588	927723	258756	291702	179977	124032	1169386	198623	507074	111042	533706	243713	327921	888848	339891	440450	695131	376969	448696	2894410	84987	1826592	248784	1702890	1009672	243169	1017318	36493	392676	115455	504827	265163	1139597	241146	637479	488659	706525	317364	1711220	811074
Isobutyrylcarnitine	8040695	3984801	8710530	17200000	11300000	5225171	7609985	13100000	12600000	7927743	7413405	6698950	6257726	3436658	8332729	14100000	9884247	7931080	3477408	6603651	12800000	11000000	14100000	8456427	4242994	10500000	13200000	8426282	14600000	11200000	3537406	8719017	6077585	4928422	10300000	6627721	21500000	6774764	5396100	10500000	18600000	5201061	9909696	13300000	7525491	9043000	6561636	7189853	9279528	10300000	4853963	3280907	3288144	8258275	11200000
Isovalerylcarnitine_R1	5128070	5701058	3591270	5915802	7223602	2097076	3420966	4096140	9092247	5036339	2100389	4185515	4241047	2715929	5588072	7062095	8607071	5501097	2274085	3065077	4975063	4389340	8390038	4800646	4014235	4801725	2236217	6335142	6509692	3262822	1088338	8002466	4149277	4218481	3986470	3206833	11100000	7821004	1522184	7141769	4776311	2670331	2094334	6812851	3507263	4295401	3478923	3051242	4393942	7664971	6646276	1483038	3062054	4383952	9627152
Isovalerylcarnitine_R2	1603426	2133756	2021104	2330148	3024873	857903	1671489	1900800	3335717	2464821	1888323	2184628	1892186	1115648	2076956	4575714	2664087	2301261	1002850	1669937	2181328	1717849	2619331	2246540	1295192	2257084	1309681	2319329	2400821	1534283	1423322	2370140	2276972	1943539	2240823	1075765	3414965	2186195	1169622	3207551	2284715	1667947	1294554	2453268	1671070	1957510	1649905	1212017	1535398	3357194	1668192	1193918	1235741	1258742	2968505
Kynurenic Acid	243289	244030	395104	381902	168070	200526	388127	259737	588881	496314	253039	378393	221208	193866	164413	329951	367255	327915	119610	165959	211800	144679	409969	546507	115049	271026	202085	336249	299401	340287	361191	585717	252083	256752	258891	373299	501619	189038	200878	342779	457420	311944	206322	458834	280291	157726	240946	275892	203454	302885	351105	173193	193798	88615	237144
L-(+)-Lactic Acid	124543	190855	204788	188586	219711	195810	198291	369947	141285	177074	175388	219065	221916	206902	189581	166290	254395	218927	164323	240723	264950	244007	236914	147954	360693	285852	165530	209773	120433	165560	156730	175535	158561	264767	226555	186515	165688	168966	158072	137317	171189	175438	191855	203254	172946	207382	195427	195938	192225	842257	150072	151977	159520	236285	223725
Lactose	250959	303910	331427	278058	324728	231881	182940	796007	212496	193089	191400	221467	266789	311569	279074	168875	190066	182019	271875	220309	239634	383542	167040	192809	220649	528979	203032	158184	129622	211782	101331	262074	178597	300997	446117	204573	259345	229672	211451	165418	175991	193633	259479	229309	216630	247764	314667	192009	316679	1275249	237787	253819	200085	161875	274415
Lactose+K	58227	202499	270909	123799	148194	107490	129427	225040	65198	53212	105198	82760	19081	155390	183236	68288	82021	95160	50475	110304	138112	129425	132918	44311	291600	133698	78700	80760	498942	111097	206358	86120	57154	91313	149321	77260	119318	62373	47243	87022	22367	79717	25780	67905	75880	62451	75497	70181	845807	367323	38730	106279	11724	182658	68675
L-ALLOTHREONINE_R1	3206751	4077684	3560972	2407974	3020466	3464397	3447923	2003363	3028524	3893106	4206892	3715907	3270678	3883897	1923598	2119191	4039599	3851295	3542800	4236339	2956431	2060925	3235943	2640407	2751128	2402766	3853616	3594906	4347798	3243119	4772025	3480983	4500871	3224548	3044531	3143645	3326898	2532017	3634263	4741967	2822914	2357187	4594980	3211656	1874945	2688770	3362116	3796233	3195067	1406734	4086113	4002580	3995429	3249402	2633126
L-ALLOTHREONINE_R2	97782	108700	248977	236770	113673	105472	198512	102949	117802	182165	86274	115838	172503	194058	219391	108040	272380	180196	217648	165155	212721	186759	580984	40291	185767	148171	173748	159087	127424	202322	179933	180137	806635	525638	134823	252646	248647	755414	182390	313901	314568	132345	67821	412278	220723	123823	112953	227754	826900	316314	311884	783286	141245	560797	222414
L-ANSERINE	311133	271027	406613	239814	148844	283581	241442	232465	1169316	384018	193594	435298	497689	3901440	253843	7283766	1798632	606716	411439	485224	288935	229311	272018	717167	604572	214244	267102	309617	637145	332524	368788	317763	415497	363039	452299	270033	238941	208431	439227	336737	168327	284164	407570	267879	123516	304755	448553	373686	386432	313112	663582	328467	232651	1064221	622452
L-ARGININE	46300000	41900000	32100000	34100000	28900000	35200000	45000000	30500000	43300000	45300000	38900000	32200000	47200000	21500000	36000000	20000000	52400000	56100000	38200000	36100000	32900000	25600000	34300000	34900000	41200000	43400000	24800000	50700000	43800000	51400000	35900000	42200000	40800000	42500000	25500000	44200000	32800000	24800000	28700000	40300000	24900000	34200000	48600000	26800000	24400000	31300000	39500000	43700000	33000000	28000000	31300000	32700000	34800000	48500000	41700000
L-ASPARAGINE	1792837	2102210	1746898	1983748	1388765	2622180	2042238	1750075	3090928	2868028	2055271	2133873	2495480	1882659	2338416	1908805	2314423	2460871	1753165	2080274	1731120	1237115	2300117	1805160	1759926	2368201	2047066	2923793	2470628	1793735	1258265	2254580	1776878	3735020	2227578	2323583	2203127	1955561	2524142	2454339	2077738	1825688	1707818	2531086	1238290	1839229	2159756	2602851	1757499	2229923	2097421	1845527	1783934	2262162	1861561
L-CARNITINE	411000000	400000000	476000000	490000000	410000000	510000000	529000000	394000000	588000000	477000000	445000000	538000000	628000000	400000000	435000000	587000000	515000000	543000000	321000000	506000000	624000000	460000000	547000000	517000000	398000000	425000000	329000000	532000000	527000000	520000000	377000000	475000000	523000000	512000000	488000000	398000000	625000000	583000000	329000000	729000000	402000000	436000000	537000000	481000000	389000000	476000000	443000000	446000000	595000000	509000000	357000000	344000000	307000000	569000000	529000000
L-CYSTEINE	7068458	11100000	9853150	18500000	16800000	9635842	9608079	19800000	9648755	12000000	3618156	10400000	12400000	11300000	18300000	12800000	18200000	14400000	5669976	10600000	12800000	17200000	9549615	14400000	7249380	14500000	9868830	9288820	13300000	15300000	10600000	13600000	18200000	14300000	6756501	10300000	13600000	7005881	14400000	16500000	9444212	16800000	17500000	7894001	18300000	14600000	11700000	6354574	14500000	19600000	5668877	11400000	5898597	14900000	16900000
Leu Pro	152026	369146	479391	496517	159206	283691	161862	438601	206937	129305	613992	200449	119557	156958	249818	76885	341520	189904	122877	142102	283309	280910	299342	138983	119910	207759	297611	495609	169711	247342	86469	294222	136583	996865	102342	90031	153109	154676	65648	105231	134610	363214	167552	309126	134569	316072	302185	236343	216726	187410	148281	113659	74529	248871	239469
L-GLUTAMINE	159000000	153000000	163000000	160000000	152000000	189000000	169000000	205000000	153000000	181000000	167000000	177000000	178000000	146000000	145000000	145000000	173000000	197000000	150000000	156000000	170000000	138000000	164000000	159000000	185000000	169000000	142000000	183000000	160000000	173000000	159000000	164000000	166000000	210000000	161000000	166000000	145000000	136000000	149000000	174000000	127000000	153000000	182000000	167000000	139000000	191000000	191000000	175000000	176000000	293000000	162000000	191000000	158000000	166000000	151000000
L-HISTIDINE	93700000	61400000	59500000	66200000	88600000	85200000	84300000	74500000	63400000	60900000	66300000	71000000	64900000	59900000	74100000	62300000	63200000	66400000	65200000	72700000	83800000	62800000	80500000	57300000	55700000	39600000	74000000	85100000	81800000	59200000	31900000	59100000	72400000	91300000	51400000	55200000	55100000	71900000	65400000	59700000	57900000	73600000	70900000	59400000	50500000	83000000	89500000	69200000	63500000	32900000	49600000	64100000	56800000	104000000	95700000
L-HOMOCYSTEINE THIOLACTONE	41536	271911	227460	147436	181931	9052	198223	27210	286656	185802	153161	234090	272589	23662	25275	281795	266263	16687	142887	132452	0	39605	272726	84394	101575	239013	50052	289783	53958	122343	0	198395	162317	88055	0	36160	196108	73199	23722	175911	204618	73447	298307	20034	30848	205794	160945	175982	178918	436668	173810	154732	171936	231566	26748
L-Isoleucine	477000000	634000000	414000000	581000000	569000000	495000000	472000000	560000000	827000000	753000000	476000000	414000000	579000000	275000000	372000000	507000000	822000000	479000000	392000000	367000000	369000000	319000000	489000000	468000000	364000000	661000000	490000000	825000000	683000000	442000000	343000000	532000000	427000000	671000000	423000000	392000000	532000000	279000000	342000000	463000000	484000000	356000000	526000000	451000000	339000000	515000000	421000000	378000000	357000000	769000000	497000000	402000000	352000000	465000000	529000000
L-KYNURENINE	9103109	12400000	9737641	12600000	8302541	7649693	9643880	10600000	15100000	18900000	14000000	14600000	11000000	11500000	11300000	17600000	13300000	17900000	6965943	10300000	16200000	7855321	14200000	19700000	13000000	7379370	8038928	16700000	10800000	8003331	17200000	16400000	10000000	10500000	13200000	12200000	13300000	6092512	9350972	12000000	13300000	9753325	14700000	13400000	7880323	12300000	19000000	11800000	11500000	7153829	12400000	7240616	10300000	5996017	9381510
L-LEUCINE	761000000	942000000	668000000	865000000	794000000	773000000	746000000	817000000	1050000000	1040000000	706000000	705000000	871000000	494000000	550000000	710000000	1020000000	768000000	614000000	515000000	610000000	496000000	740000000	722000000	540000000	830000000	739000000	1150000000	958000000	640000000	465000000	823000000	649000000	924000000	691000000	673000000	853000000	519000000	576000000	737000000	711000000	582000000	774000000	704000000	516000000	765000000	723000000	628000000	602000000	1030000000	743000000	638000000	619000000	719000000	793000000
L-Leucine 13C6	30200000	36300000	39500000	35000000	37200000	36800000	38600000	36900000	30000000	29700000	32600000	39000000	36400000	47000000	44000000	39000000	32600000	37500000	33300000	43800000	42900000	41900000	38200000	40200000	43600000	36100000	39800000	27200000	34400000	40000000	45100000	38300000	40700000	33000000	35700000	44200000	34200000	42300000	45500000	36900000	39200000	41900000	38300000	39800000	44900000	37500000	39100000	35200000	42000000	31500000	32900000	41100000	34600000	38500000	36100000
L-Leucine-D10	54300000	64200000	60300000	58300000	60400000	63400000	61200000	59400000	63400000	59300000	54100000	59600000	64500000	59600000	55400000	58000000	58700000	57200000	52700000	57000000	57900000	51700000	61600000	58800000	55800000	59700000	64100000	58100000	58700000	55200000	56800000	62400000	57200000	59600000	59400000	64200000	60100000	58700000	56600000	57800000	61800000	55700000	58100000	61000000	57000000	58700000	59700000	56300000	55900000	59100000	54700000	57300000	54800000	56000000	56500000
L-LYSINE	8563647	8561092	8376473	8069427	3314480	3714608	7412365	4256526	7340586	9590582	7437875	3733852	7739070	5955049	3185061	9560653	6589949	8765526	3118327	8060760	8623335	2182431	7869605	9056848	2706763	3215563	8236862	5862176	7537630	6596813	5833924	5851011	5549215	5670720	6727545	6632549	4073461	4265614	7779179	6319105	6364201	1999652	9090509	5177029	1887743	2377298	2305782	7531998	2919113	5790218	16100000	19900000	12900000	13000000	23300000
L-Phenylalanine 13C6	32900000	35300000	38700000	30700000	32800000	35300000	35700000	33900000	34600000	33000000	32300000	34100000	35700000	38400000	33600000	32400000	30300000	31500000	34800000	33300000	34500000	33000000	34100000	34800000	35500000	33900000	35500000	31200000	32700000	32300000	35800000	34600000	32300000	33700000	33900000	37200000	31700000	35800000	32600000	32300000	35900000	31800000	33200000	36800000	33200000	32700000	32400000	33600000	35100000	35400000	33300000	35500000	34400000	32000000	30500000
L-PROLINE	1160000000	1800000000	1380000000	1480000000	1730000000	961000000	1200000000	1440000000	1210000000	1270000000	1950000000	1120000000	1150000000	830000000	1000000000	1160000000	1470000000	1300000000	969000000	1090000000	1460000000	1190000000	1420000000	1310000000	1170000000	1260000000	752000000	2060000000	1400000000	1080000000	909000000	1430000000	890000000	1580000000	1550000000	952000000	1410000000	1040000000	923000000	1330000000	1600000000	1140000000	1280000000	1200000000	657000000	1110000000	1380000000	1400000000	1220000000	1230000000	972000000	1130000000	932000000	1880000000	1450000000
L-SERINE	1703605	1792480	2025710	1424301	1002728	1559717	1596416	1204536	1228951	1932866	1329729	1801089	1980411	951050	1300859	1314823	2025734	1451121	1271080	2058093	1464708	1191522	1587845	1231993	1390326	1833909	2016761	2361318	2367028	1814909	1249070	1839677	2308887	2512125	1374114	1884419	1238754	1735754	1523245	2760406	1388394	1719632	1710070	2049954	1479026	1868208	2183427	1693602	1263668	1986229	1611119	1831913	1527167	2551088	1549672
L-VALINE/5-AMINOPENTANOATE/L-NORVALINE	359000000	197000000	272000000	355000000	236000000	284000000	335000000	171000000	265000000	457000000	203000000	325000000	394000000	140000000	420000000	285000000	304000000	341000000	127000000	261000000	341000000	242000000	266000000	372000000	396000000	319000000	192000000	363000000	302000000	339000000	248000000	423000000	430000000	299000000	421000000	260000000	240000000	281000000	195000000	455000000	194000000	345000000	302000000	322000000	243000000	248000000	374000000	372000000	287000000	318000000	253000000	345000000	278000000	490000000	365000000
LysoPC (16:0)_R1	21500000	14100000	14300000	20500000	19900000	35200000	39700000	24800000	19700000	15500000	29100000	63200000	24200000	15800000	8829614	26100000	31800000	15200000	5184054	15300000	65300000	18800000	21500000	33900000	13100000	33600000	8993586	41600000	8312007	19900000	19600000	37900000	5816200	32500000	39000000	48900000	10100000	31800000	13500000	21200000	25600000	15400000	20500000	28000000	5365718	25900000	52800000	37800000	19500000	23000000	21100000	27000000	22900000	66000000	34500000
LysoPC (16:0)_R2	2711387	1538215	1730536	3051601	2772448	4426697	4909629	3547625	2632059	1773976	3848584	5461057	3303695	1916895	895686	3593510	3913489	1821013	415756	1898411	5568602	2529786	2849356	4579917	1481377	4101271	927466	4935408	876329	2626216	2399715	4592637	472132	4145398	4904299	5287525	996173	4207402	1662269	2680281	3544144	2080172	2930137	3841444	428939	3519198	5095281	4812561	2497768	3126060	2744797	3858840	3026533	5567206	4599032
LysoPC (16:0)_R3	2176470	1452927	1475934	2020183	2017779	3593637	3730476	2372918	2010042	1506612	2695473	6570336	2508188	1706406	1009459	2710592	3126945	1571131	509984	1571433	6175060	1812002	2221309	3100275	1203549	3517019	939842	4063078	860576	1940867	2050770	3860947	564487	3140490	3780735	4540302	1069672	3188852	1268650	2029283	2595463	1500405	1986740	2998133	593484	2340849	4929061	3395575	2014223	2178245	2040861	2532652	2311485	6050479	3041259
LysoPC (16:1)_R1	517417	777440	283407	552505	1122975	621165	1250312	1194194	831018	329843	1409393	1872560	484278	500618	187086	989751	982906	692617	90425	566447	3195902	542288	958638	810791	222783	1341788	243290	1743585	224294	372779	1019032	734879	173224	503371	834264	927837	645346	644981	663415	550677	772416	488003	1237949	809370	129312	617359	1463171	756232	892736	467705	594144	846749	541976	1552720	1230459
LysoPC (16:1)_R2	524720	108115	291405	75853	145919	76772	162584	149969	99756	330728	183495	223224	71840	71180	189787	130807	109828	100403	90425	91030	388593	65350	117682	844368	242201	172409	259992	205527	232083	374994	142002	92984	181346	66854	101691	106757	670153	83220	97000	556648	786865	76988	158114	105011	138511	663220	1485874	807198	139612	485722	76256	99475	67996	1558746	150836
LysoPC (18:0)	4236354	2771241	3741811	3241628	3019494	5655623	10400000	3721632	4186576	3517596	4866926	14100000	4380167	2435585	2147832	3221144	7592178	3195954	897746	2557792	12000000	3453993	3933265	6235505	3684305	7090187	1427201	8859235	1729979	3677981	3947488	8011932	1463244	6071486	7617302	12100000	1537841	6278444	1661119	4218952	5310964	2846538	4538564	7124097	1245155	5469236	10600000	7878895	3412464	4493141	5185152	5003260	5541559	14700000	7127746
LysoPC (20:4)	183335	168889	244777	274120	366191	708346	1107635	327552	413465	193533	400132	1932304	450286	147251	79263	634832	849936	358354	57893	264023	1661357	236829	440495	600722	250376	859040	112303	1167056	116826	372499	311273	825652	63198	658976	803618	1449103	105516	554818	144098	287680	720896	325417	438262	522602	70167	747469	2092210	669125	272202	388733	527700	531782	252329	2092038	737076
LysoPE (18:0)	623034	737784	648688	711262	616913	905198	1512909	1152990	572162	461558	1704867	1946147	622810	810371	424131	673030	1183685	483050	192690	349446	1977300	654049	673652	718333	452168	1144562	319853	1178593	302790	623714	705430	1079511	197678	1248767	968082	1390753	268846	869668	422971	586947	710183	494099	610481	1066295	277475	1054111	1472038	918010	563994	796339	568567	785147	551164	2114278	892505
LysoPE (18:1)	568130	629528	623906	551292	1174207	1249112	1700399	768468	1491367	331680	1321402	1337709	799873	486352	300981	1008840	1900333	714127	179443	601159	1753560	615873	1136438	729536	738867	2026221	485632	2411165	360896	868060	812721	1691303	157830	1518677	1254917	872795	309924	605500	363857	447781	2493668	701311	766693	855957	132359	909487	2017224	972975	430699	872462	1402124	870734	557924	3256289	1486315
LysoPE (20:4)_R1	953614	953987	1334274	1187933	2240756	2371537	3242726	2258686	1330309	774462	1782421	3048169	1885892	1083854	610021	3303652	3061352	1285019	347225	932763	4845144	1329246	1860382	1955231	789196	3694982	986323	3484757	724900	1181921	1530206	1668979	379736	2153753	2912634	2057206	871942	1465236	866676	991656	2573984	863775	1426948	2360898	436737	2435248	3647182	2600676	1493440	2788509	2081561	2732264	1526474	5111331	2596846
LysoPE (20:4)_R2	541291	2515014	1424140	2154636	1148749	1068863	2163096	3067848	460171	706027	3023257	2783198	1419859	1564281	1789733	934112	1223998	977066	190859	832684	3514963	2677422	2036635	2050042	844026	3701068	1396583	1410790	1894395	1689454	638426	2105541	1386200	3327667	1593153	2056253	917795	1650919	720274	1073749	1287587	1849230	1617045	1773326	2132350	3572936	2342173	1823999	1572469	4539693	1322628	1183822	959205	5803634	3446829
LysoPE (22:4)_R1	57890	281456	106945	104580	83740	98311	125936	478748	112218	91958	533825	227852	35140	181940	198599	80309	77500	135304	34137	138589	250513	271069	245382	181516	184311	75331	104407	153663	186584	255702	78780	179543	55876	73163	95870	122241	61950	215066	108254	81249	70319	107583	150804	168764	346309	65493	262465	175503	93259	193760	197245	122816	244975	627662	66390
LysoPE (22:4)_R2	57890	264598	120206	153499	83740	112980	214645	474713	112218	91958	499782	214744	133035	187586	194465	83837	116756	123326	34137	145699	242623	253449	222932	185718	205924	341633	101923	122287	177928	247744	78780	179543	126770	454704	88023	57489	61950	198868	101847	81249	73875	301538	150804	154324	342941	504937	256015	134957	150746	181782	97477	110789	176030	616775	338258
LysoPE (22:4)_R3	57890	281456	98166	168035	83740	123100	166642	84925	44448	71425	140928	227852	141940	181940	198599	79930	119826	135304	34137	70052	250513	50574	245382	181516	128405	129718	104407	127903	186584	255702	68741	179543	131627	498661	95870	105771	61929	215066	108254	81249	73875	304774	150804	118426	346309	110778	119908	135959	152298	93960	138184	79045	117357	181668	339575
LysoPE (22:6)_R1	527332	376637	564821	675826	856247	1619931	1545412	1029924	816840	341097	489367	1420328	502128	491451	364143	1129237	920065	346737	194908	363835	4006974	591164	475989	878156	358296	1733994	889541	1119804	173061	489111	732542	910574	149273	911986	1384843	2402609	750110	750099	571818	324773	698465	257005	599685	728442	270103	890602	1443156	1280067	797495	1696294	656971	961082	961352	1683354	1064012
LysoPE (22:6)_R2	521733	376559	585838	443391	351182	355504	528693	535944	224500	226669	513913	682249	285473	319726	456925	320867	307114	202012	204259	234112	1685399	608897	310822	563496	146207	958395	552209	327259	340603	349029	205010	661164	308326	684968	1391199	1398002	353392	449034	256176	228261	323844	265364	391887	353246	451860	896345	1476876	1274178	440076	1731523	677899	1003490	415128	1245162	888248
Methionine Sulfoxide	2196124	2439367	2229259	2934930	5401918	8544213	3743471	2408186	2641678	2896238	1519470	1538969	2839675	1728749	2140658	1581955	3760334	2183188	2146658	2440341	2384430	2582307	2622108	1454942	2804034	6668273	1908741	3014896	2340667	1261618	1290069	2979507	2586263	2425048	4758857	2658599	3002617	1658819	1753675	1892441	2127536	1162372	2033809	2518197	1539750	2658429	3218129	3441216	3180918	9279611	3017773	2452680	3052833	4909499	3888471
METHYL BETA-D-GALACTOSIDE	460966	49613	358076	153364	122353	328436	206001	29440	1209408	3932087	35091	1173451	76673	87785	144206	56439	971472	170055	54966	88912	1069659	77890	160435	330087	137847	184733	486525	4575256	81536	78682	115794	233640	79112	110235	306568	398477	298050	163537	279309	149595	473916	123987	316855	962324	100356	128101	159455	319529	281592	24286	754814	148094	633000	248830	133736
N(PAI)-METHYL-L-HISTIDINE	68500000	77600000	130000000	110000000	78600000	63700000	79500000	87300000	213000000	133000000	92000000	91200000	146000000	90100000	130000000	123000000	163000000	105000000	55900000	73700000	115000000	105000000	104000000	137000000	94000000	99400000	155000000	77200000	122000000	85600000	142000000	125000000	78800000	89100000	74600000	149000000	176000000	81400000	82600000	130000000	96000000	79200000	87300000	116000000	111000000	68000000	70200000	66900000	96400000	78000000	95900000	77400000	56100000	90200000	87700000
N1-Methyl-4-pyridone-5-carboxamide	4684496	4660071	2430679	14000000	2407383	4247846	3554459	6492797	10300000	10800000	2129629	4571303	3290199	2906248	13200000	2559435	5443430	9294971	1071438	3457890	3905326	1534162	4441022	10500000	3516911	3482609	4562778	2394690	5671683	2194506	4573699	5784365	4959791	2195124	4674478	3433225	7723974	3061942	4397699	7090023	3697618	3675320	3364537	5587765	3873277	1977460	4810714	3739816	5698568	3922143	4325115	4071307	2287422	5776021	4614894
N-Acetyl-Arginine	726425	316537	644914	201671	325445	273023	310160	214343	461723	482272	276939	201901	472532	227043	304014	153440	538885	386782	177838	445732	501053	382090	298880	416020	461869	568952	430534	281870	330325	260070	329854	320218	156404	449146	539373	279050	664051	293465	134147	284717	230926	149866	258638	222333	205838	115658	142625	306664	212694	311637	212163	213040	119946	553077	343636
N-ACETYL-D-TRYPTOPHAN	11918	33362	149406	26150	53193	19002	26045	23205	50850	84370	14689	28162	17228	44576	48220	75647	22032	0	42160	10236	38313	40057	46248	23234	29930	38614	96077	9971	41038	39800	7041	30482	29126	33215	22930	40454	147413	25144	25685	21138	26344	37285	22131	21685	8272	7322	18238	9730	0	31762	9351	4829	17726	21356	6541
N-ACETYLGLYCINE	657359	676394	1696193	906005	1555206	1470751	1330558	808290	963574	1133294	140764	1480576	2736067	858858	738695	1157317	1846267	1051281	1042802	2179695	865326	1188253	1170532	886574	1272843	1066164	3010285	824363	1127983	901734	1632039	1301375	823485	1273663	779110	2502025	1190869	2297301	3321617	4155443	4847790	1678719	845821	1678831	2949242	1441813	1138662	726289	1137406	998274	802958	2376861	678485	1014660	1088235
N-ACETYL-HEXOSAMINE	976950	846817	1021416	570934	905993	798667	1159189	1492660	654840	593500	818630	892656	778569	1576025	1142695	981244	723245	807809	1275133	1044756	849150	1189388	908508	953525	798504	1007423	803436	710677	629896	693179	599378	870498	793281	1017886	2087499	605571	1069224	803313	1061812	861657	907140	787306	951779	636854	1233088	1066599	1225107	947427	782718	2276742	850467	765016	1042100	1247968	1204531
N-ACETYL-L-ASPARTIC ACID	25133	32497	31338	31062	24468	21909	41888	25951	33967	37153	23758	27273	30140	30292	24050	21077	32963	35554	31970	43015	31294	20834	29055	36132	30331	19539	36122	30791	27893	25173	43433	32048	33181	34889	33351	68099	34134	27138	55311	41274	27418	30412	48014	37184	50269	25250	33017	27252	28736	27484	28127	34282	30344	35654	20631
N-ACETYLNEURAMINATE	703678	1013509	1268819	693761	499058	384593	506338	1050648	599505	538573	2149255	660804	399211	714341	2380851	259103	617726	660297	435442	544308	696949	796145	843678	453217	443662	658758	545071	418614	722470	544012	428567	549099	729262	884303	367886	704263	572087	546332	530749	299307	275592	1004298	481217	431729	611427	760405	525422	654166	636592	458620	376178	307766	467084	527195	567954
N-ACETYLPUTRESCINE	1419583	1871015	2752365	1904925	2752799	1224836	2208570	2142611	1539618	1269425	478114	1795506	1402190	2596794	1598592	2089188	2968679	2428633	2855882	1995153	1738179	1878246	1817061	1449412	3260916	1174306	1705899	1272315	1747650	1972132	2314497	1959965	2116161	2620137	1878631	1958094	4212324	1982285	2777631	3312876	1546671	1736023	2655982	1040408	1933434	1985463	2722548	1577130	2006991	2242866	1987796	2136645	1866310	2394294	2287226
N-ALPHA-ACETYL-L-LYSINE_R1	3724180	2937757	3153939	3124058	3559170	2891431	2605506	4272233	4873690	4220057	1628790	3294420	2591159	3663107	3272902	3326180	4778928	3513618	3499395	3287868	2562406	2102008	2809334	2812190	2682279	5037253	4340332	4561349	9495904	7094524	6210824	3380517	2406333	2981445	3583253	3005584	2946460	2457129	3320501	2600212	3740853	2688861	2855921	2887288	2585518	3133267	3806772	3680073	4029098	2641265	2720247	2584253	2711601	4332840	2985308
N-ALPHA-ACETYL-L-LYSINE_R2	3724180	3294893	2572183	2290748	2280950	1788987	2628901	1661010	5056222	4266095	1684195	3343076	2700941	3689529	1242099	3320830	4736874	3648234	1167721	1209138	1332750	1027647	1356270	2865710	2666440	5037253	4188429	4525944	9371592	6848878	5995037	3399762	2477390	1267722	3606100	3029231	845843	400442	322612	189910	361619	152994	2895636	2881988	2628202	3146215	3856704	3763434	4149788	2672132	2583382	2635296	2820118	4305322	1621212
N-BOC-L-Aspartic Acid	7912769	9901797	10500000	7199164	8510225	10700000	10100000	8713182	10700000	9895635	8681939	9028203	9939756	9983934	7752774	7774295	6993749	7099755	9358685	8353956	8552656	6611440	9379212	9025734	8682562	8779078	9553994	9000452	9283210	7222137	9728488	9725869	7805641	8870060	10200000	11100000	8601777	9745522	7264529	7551982	9377910	6973354	7992116	9309610	7817881	7859772	8377461	8635905	7392721	8847154	8413733	9265719	8456900	8309324	6759770
N-BOC-L-tert-Leucine	13300000	17100000	18500000	13300000	15500000	19000000	17400000	14900000	18500000	16400000	14700000	15900000	17800000	17200000	14400000	14000000	12400000	13100000	14200000	14600000	13900000	14500000	16300000	15400000	13600000	15000000	16600000	15900000	15700000	12800000	15800000	16000000	13200000	15200000	15900000	18000000	16800000	17500000	12300000	14000000	16400000	14400000	14100000	16900000	14700000	15800000	16400000	15200000	13700000	16300000	14400000	16000000	15400000	14100000	14400000
N-BOC-L-Tryptophan	20400000	20800000	24100000	15700000	15000000	19200000	22500000	16300000	13300000	18600000	17400000	20500000	21700000	17900000	18100000	19400000	13500000	14500000	20200000	15200000	18600000	18300000	18800000	20200000	16100000	19900000	15800000	17300000	15700000	19400000	17400000	18300000	21100000	21200000	20200000	21200000	20600000	20600000	16800000	18200000	16200000	15000000	19000000	15500000	20100000	18700000	20300000	18600000	17600000	19700000	14500000	20700000	22100000	19500000	18100000
NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE	12600000	8335030	19900000	9356871	7766085	11900000	11400000	6050392	23300000	13700000	9869218	12500000	10300000	7200392	6339403	11100000	15700000	10200000	7366857	11000000	8810244	9741522	11000000	16000000	11100000	38700000	7195175	7803335	10900000	10200000	19000000	14800000	9462623	10200000	6530212	11700000	13200000	10800000	12500000	14500000	14000000	9100626	52800000	17200000	9883515	7069957	8082094	10300000	12400000	7567247	17000000	9041170	9281620	6885122	12100000
N-formyl-L-methionine	63468	72415	81748	61317	76439	109549	77937	74209	117801	84848	77393	84509	64521	68329	60687	73663	77211	70767	66147	60391	75022	45249	77407	88584	87230	77251	69776	66398	75227	39638	97711	84715	47229	69513	79761	91358	121657	77117	58664	71771	148924	74634	56948	58148	85474	75944	77630	80102	64755	69201	72149	75528	61031	70822	74555
NICOTINAMIDE	9504583	22800000	8169048	22700000	6308777	8570319	7840864	26300000	7930248	5341330	33100000	12700000	3651993	11900000	15700000	6492383	12200000	10400000	3219295	3738756	10000000	9502440	15800000	7209652	6369128	7557220	14200000	8522414	8950828	11500000	2571122	6872541	10800000	19200000	5084269	7072712	6632605	7843499	5052286	5157301	2738700	21800000	9610411	9675359	12700000	17100000	8316641	5885908	11900000	6388541	8543178	1212569	3193241	12300000	10000000
N-METHYL-D-ASPARTIC ACID	13400000	17700000	11800000	22500000	19100000	7002643	8752306	39300000	11500000	18400000	20600000	8333351	6845971	9396190	21100000	4581658	14600000	7516497	5168379	6154895	11400000	20700000	11300000	9600311	6739934	17500000	8176287	11300000	10500000	16100000	3583622	11300000	9728273	12300000	13100000	7329328	11800000	8676185	4779163	3555861	5281558	11900000	7463532	5728882	7882507	9523847	7309959	5036420	17800000	16100000	4074814	5185965	5075326	12700000	12200000
O-ACETYL-L-SERINE	1136630	1384378	1440152	1433195	1420774	1924965	1692367	1880073	2108345	1693644	2515708	1633861	1372370	1613625	1604356	1893116	2060656	1945434	1272818	1562710	1460731	1232436	1563672	1815231	1647641	1239252	1509788	1444997	1493128	1359724	1883565	1511884	1309261	1739081	1659309	1441738	1997421	1542660	1705895	1519243	3019279	2003523	1296157	1296243	1865971	1791307	1850453	1496619	1589537	1619227	1408039	1457287	1292871	1770139	1576207
Octanoylcarnitine	2613156	1956343	2531558	2758744	3189341	3711408	1948878	4567450	6647878	4960596	1865637	7004186	4936806	1585442	2982261	7277451	2478983	4548624	9170530	1144567	3175297	10700000	1959824	3908943	1224123	1685516	4712529	2143053	1768021	12200000	4634962	1768274	7430176	2539947	2520884	8003268	7672937	2961937	4720421	3025652	5675926	3453600	2955915	2632187	33500000	9028880	4471506	2324582	1039524	11900000	5207168	3130600	4694449	1444016	2241968
ORNITHINE	2025024	2135090	1436129	1317598	1364534	1372932	1417653	967432	2706747	2735010	1082075	1412755	1890545	859608	1607275	1025322	3073870	1228349	761782	1178293	1466562	596047	1413692	1149596	1575163	1341465	808186	3220329	1608351	1360097	1621024	1444349	1295242	2006525	990425	1739537	1591314	862196	658192	1965366	816593	816984	1323267	1054260	565612	907178	1287217	1520057	964640	1272565	1104247	901508	838648	2057017	1312571
Pantothenic Acid	1335950	1038073	1074081	4530774	1972581	1048691	1133830	1492876	4161540	3716983	1055604	2607142	978695	594343	4421666	984245	1444765	1845869	661281	816765	1779314	617942	1056703	1733800	715637	1235448	1387885	1408014	1067557	999189	2463491	1094917	831888	837286	1172740	6001617	969583	610886	880725	667021	1308096	1168829	735635	1256591	1660478	869838	1296906	772329	740400	1502333	803516	944576	667120	1274131	975825
Phenylalanine	505000000	586000000	477000000	524000000	528000000	576000000	491000000	527000000	715000000	592000000	470000000	508000000	569000000	405000000	425000000	482000000	628000000	467000000	398000000	516000000	414000000	312000000	525000000	429000000	372000000	512000000	471000000	770000000	667000000	460000000	382000000	591000000	405000000	516000000	522000000	504000000	615000000	516000000	440000000	554000000	499000000	423000000	399000000	492000000	397000000	443000000	483000000	500000000	409000000	448000000	403000000	413000000	393000000	479000000	561000000
Phenylalanine-HCOOH	77900000	93800000	74100000	85400000	84600000	89200000	77200000	85800000	111000000	93400000	71400000	79600000	92000000	62100000	69800000	78200000	103000000	75300000	60700000	83100000	66300000	50100000	81400000	73100000	58200000	81100000	76800000	124000000	111000000	74600000	59500000	95000000	67000000	81800000	79500000	80400000	94300000	79700000	71300000	88200000	77500000	69600000	64100000	75800000	63000000	70600000	76900000	76400000	66000000	71200000	61700000	68700000	59800000	78600000	93000000
PHOSPHOCHOLINE	495847	732819	504427	916021	226849	458742	503602	655339	559688	379247	1556715	439433	236276	468110	533734	165188	470119	412934	371840	316777	492798	306087	790806	317454	487877	256270	612407	543650	817619	368635	243971	428705	437004	710002	324056	484861	304314	792230	458883	287541	177503	929112	313432	496069	550131	898493	419384	445455	666207	152708	359148	264364	221956	845961	381855
PIPECOLATE/L-PIPECOLIC ACID	26200000	50400000	130000000	71200000	94300000	42200000	44300000	32200000	59100000	86500000	26400000	42500000	49600000	134000000	85100000	52100000	58600000	37500000	74900000	40700000	39700000	35000000	57300000	35600000	60500000	55500000	78400000	109000000	34400000	71500000	54900000	74700000	21200000	38700000	39700000	140000000	62700000	49700000	48900000	74000000	36100000	54600000	34100000	56900000	36000000	33400000	49700000	37100000	40800000	108000000	52400000	35300000	47300000	52800000	59900000
Proprionylcarnitine	22300000	17700000	19300000	43800000	32700000	14200000	23900000	24300000	34600000	26700000	23000000	24300000	38700000	10000000	28800000	31000000	31400000	20900000	12400000	18300000	22000000	22200000	26400000	22100000	12600000	23300000	17600000	25200000	26700000	24700000	9513828	23400000	31200000	23200000	24600000	9555965	41000000	21800000	11300000	36300000	17500000	20400000	17200000	27900000	14200000	21200000	13700000	19600000	21700000	27900000	19800000	7995310	11600000	23400000	33900000
Pyroglutamic Acid	22400000	31600000	40700000	41800000	24800000	41700000	22500000	39200000	36600000	32400000	44800000	31700000	23000000	23800000	49800000	39800000	33900000	31800000	14500000	21400000	33800000	20500000	32300000	29100000	24000000	19200000	38300000	27600000	28000000	33700000	25900000	23600000	21600000	35700000	26400000	31700000	19300000	16800000	30000000	31200000	28100000	33300000	28900000	19600000	20600000	35200000	33300000	20300000	33000000	20200000	15100000	23800000	13000000	36900000	32700000
QUINATE_R1	315706	38562	54876	1114083	13879	49265	35971	392263	2135414	157916	17237	15205	25908	61037	38556	7235	232864	0	0	28112	312411	31335	37633	202362	74922	17936	35810	29410	0	216490	0	301082	9029	43818	0	212062	144615	42848	498721	567286	45923	0	0	44530	29291	33275	30193	49670	38829	317366	33485	20696	20451	0	24914
QUINATE_R2	410471	21839	56600	1584815	24587	58413	73182	603762	3394278	186704	53497	131299	210845	85175	40436	22623	365708	61844	18012	73278	420024	81426	70622	253605	114414	26263	89982	99051	66340	324795	48759	415046	66282	39451	22183	296395	152461	21017	684460	723593	57855	57088	68490	17204	79428	69459	22253	57159	57747	390899	54316	52507	62711	66108	24365
RIBOFLAVIN	73705	253501	81116	393301	74004	224024	68490	76919	165902	164045	26987	80329	125932	32297	616996	34538	35547	122434	21569	80833	30658	27515	47727	204192	34491	26959	58680	56852	106280	15535	23901	129428	266606	53875	354049	87523	64379	107024	40116	85589	64032	94501	89061	168445	93469	36767	67450	39354	127363	74795	209642	145396	108387	86117	1280820
S-CARBOXYMETHYL-L-CYSTEINE	0	60599	23923	69288	35864	28911	123893	33759	55805	60646	21892	12842	21300	22146	31509	42679	73204	38497	35590	27316	30856	27631	50059	23586	40106	33366	27378	44280	20384	35304	59748	37751	64525	54751	29091	72563	44837	52653	30007	36103	28149	58301	80242	43483	56074	53198	39426	37882	57244	34412	31472	29004	23144	73328	38663
SEROTONIN	6268745	32900000	13000000	20500000	9558443	19500000	23000000	20000000	24300000	7134652	39300000	15900000	7117402	1704781	29100000	268359	9672906	14300000	10700000	7933800	9939512	1990947	32800000	7122648	10100000	16000000	17300000	17600000	18600000	16600000	7576685	14200000	1729234	47100000	12400000	12100000	11400000	19500000	1585854	10200000	3378610	18600000	18100000	18600000	11200000	26500000	15400000	10700000	24900000	9708343	20000000	2440636	8338040	21300000	12500000
SEROTONIN-NH3	6392230	34600000	13200000	22400000	10000000	19700000	23800000	21700000	24800000	7420229	39900000	16500000	7587337	1748744	31500000	290500	10500000	15500000	10500000	8297955	10500000	2200038	34100000	8373256	10700000	16400000	18800000	18300000	21000000	17900000	7966084	14800000	1898537	49700000	12700000	12800000	11600000	19900000	1732603	11000000	3454796	20200000	19700000	19100000	12100000	27700000	16200000	10600000	26900000	10100000	20000000	2680180	8498728	23500000	14000000
Source Fragment TRP	1335104	1778104	1224969	1860596	1199842	1481854	1512071	1446959	2098741	1945756	1306739	1965501	2158519	1347537	1002596	1364827	1765286	2172587	1171012	1777285	1389617	983141	1411740	1800656	1050776	1362461	1538194	2270222	1878393	1340623	1479631	1616590	1157769	1463867	1476474	1561408	1162863	1248017	1399086	1862074	1981663	1547642	1760675	1910073	1016204	1770874	1969675	1159652	1482513	1199977	1679084	1653543	1332643	1270089	1800779
SPERMIDINE	3238147	5264622	1872119	8395172	1190292	1275914	1151492	8259541	1788644	1360652	4949521	1575720	1151131	2081208	1897005	1837619	2517250	1633393	476372	1012018	1704601	882622	1680238	1048798	837701	945337	1480756	1855729	1176626	1269741	789058	1197846	1243445	2985842	452884	1441246	769608	1666672	984760	666378	408455	6275425	924978	347756	2182249	1445570	891754	704593	1233813	975709	753788	262992	403717	1812719	1455222
SPERMINE	758822	2188875	368960	4127971	190772	215457	275105	3963755	306938	162771	1576640	487428	88565	342015	571495	438613	799686	461408	42982	130846	177512	155945	276286	129026	120315	83438	313329	408053	193860	184118	119701	149984	104430	1249293	77260	143178	117553	194841	191811	97018	63464	3389901	168731	22114	721462	182536	103169	149551	319065	112560	77051	52811	45607	832615	187034
Stachydrine_R1	414000000	87600000	84700000	126000000	134000000	202000000	177000000	12200000	59900000	760000000	145000000	105000000	52900000	31900000	105000000	20200000	37200000	157000000	93600000	35900000	61300000	112000000	40500000	289000000	221000000	230000000	118000000	786000000	23800000	31900000	55100000	107000000	96500000	75000000	441000000	50300000	58100000	26400000	26900000	106000000	254000000	55100000	120000000	797000000	25400000	32800000	94800000	254000000	130000000	421000000	39200000	12300000	239000000	216000000	66900000
Stachydrine_R2	415000000	88500000	85900000	14200000	13000000	205000000	180000000	11200000	23200000	764000000	11400000	21300000	54400000	3097494	109000000	5910746	7471417	157000000	94900000	36600000	9280742	113000000	4119033	294000000	220000000	236000000	18800000	789000000	3094868	12300000	14100000	108000000	97700000	75800000	442000000	51000000	21000000	2820791	37000000	21200000	254000000	20800000	120000000	798000000	2637082	2663260	94400000	258000000	130000000	423000000	3776262	2377294	239000000	221000000	67500000
TAURINE	14700000	27000000	16300000	29000000	10400000	14700000	12500000	29400000	13900000	11200000	36200000	18000000	8858344	18900000	22600000	3926337	16900000	14200000	7907298	8737371	19800000	15100000	21700000	11000000	12500000	14700000	22300000	15700000	16200000	17400000	6128023	12300000	15000000	29500000	10900000	13800000	13900000	16000000	7553965	8808186	5205972	20300000	11900000	15200000	19900000	28900000	16000000	10300000	18500000	15000000	10600000	2501150	5737760	17100000	15500000
Taurocholic acid (TCA)_R1	7878	35908	18713	42612	22714	127586	0	48275	21100	10214	107482	6160	40590	128364	20895	106610	49587	6439	126814	43533	112236	14382	37108	0	31123	99642	23541	75802	11393	5653	139945	26866	0	0	91300	0	4868	18037	9827	0	45248	0	7419	56070	9252	10997	12142	20814	10513	81885	0	0	0	68634	91971
Taurocholic acid (TCA)_R2	7212	31662	27769	24888	18193	126778	6303	25294	23306	0	85631	0	35806	106753	10245	76924	26940	0	109948	29161	72899	5083	28480	0	30012	74144	11868	69006	9431	7118	117391	18278	0	0	75278	0	0	7801	5828	0	35990	0	0	43591	5847	9213	5937	11305	9663	54727	0	0	0	39781	54266
Taurodeoxycholic Acid (T-DCA)_R1	20814	58702	66367	55439	25216	235319	38904	47805	33959	28310	203126	27376	174732	158278	34748	189474	93028	12152	298603	67710	125066	8822	120195	24684	89621	62297	32950	165225	29635	12068	58678	34767	21219	32160	251315	8494	25285	56249	22682	12389	85980	0	12514	139309	25450	64399	21700	57850	30402	86274	9821	9482	21944	180046	131634
Taurodeoxycholic Acid (T-DCA)_R2	11156	38443	37954	41767	23501	123023	13357	41372	12354	22960	143122	12634	107481	110562	26243	123133	75418	14802	220794	51947	108908	8471	88742	20618	71808	46038	23949	103525	22763	9835	39665	23574	6202	27235	170261	0	10827	34840	20995	10735	53925	0	10179	92360	24155	45524	11840	40202	25756	64043	9940	6438	10051	147416	110156
Taurodeoxycholic Acid (T-DCA)_R3	8732	39358	43227	40801	14141	167867	23784	31073	20084	24730	155518	9932	119502	115955	28464	122434	56829	8021	202217	45825	94617	8575	97951	19424	53453	38502	21442	98651	11692	7523	37406	22912	6284	23652	161844	8020	13461	35209	9296	10807	58671	0	7808	93665	9632	38302	12673	40235	22243	74618	8049	5265	11607	113765	89139
Taurodeoxycholic Acid (T-DCA)_R4	8436	19744	23306	30036	13411	85267	7135	18847	13184	8286	74751	6282	75381	62483	9855	70688	36222	7962	105553	28850	49765	7969	45271	6746	32626	30909	9656	53384	9885	8027	12847	11118	0	9644	87980	0	12364	13706	5381	6743	36466	0	5686	54826	7546	13850	8258	27402	10309	43381	0	0	6452	64737	44813
THIAMINE	42682	17441	0	94698	37350	0	27473	41326	55687	64389	0	46104	13360	11900	109299	10763	48844	53712	11453	13191	16105	11084	49797	55774	14108	45611	12050	91610	68261	22346	0	77689	56544	73877	66021	47549	45795	11417	37772	46479	42928	56958	30023	90160	32798	29464	99329	17676	44407	27888	61937	37652	14491	117530	37837
THREONINE/HOMOSERINE	40100000	53500000	41900000	31300000	41000000	44300000	47000000	47100000	39200000	48900000	53000000	47300000	44800000	55800000	25900000	24400000	55400000	52600000	50000000	47900000	35500000	31500000	35900000	34100000	36100000	42900000	52900000	39700000	56200000	45500000	47600000	43600000	52800000	45800000	44400000	38700000	46100000	28700000	44800000	50500000	29700000	33400000	53300000	41400000	25000000	40300000	44400000	44700000	43200000	53100000	44500000	48900000	49900000	39800000	40400000
Triethanolamine	2572506	2856018	2051138	2884682	1971249	1998238	1724633	1203475	1498669	3490883	8150022	2759898	2993374	3018393	8943256	26300000	2486128	3556834	968927	2534428	35500000	2588993	1509426	3395263	1168675	1550498	1619013	3056599	2551477	2322636	2933140	3766172	1745734	9109069	2644550	1350446	10000000	1695189	1607028	5023747	2181772	1143347	1860784	799436	3804215	2152166	1910256	1996058	1802313	945648	1513523	1838236	1983913	2010607	1806125
Trigonelline	17500000	363819	4517099	46400000	4511725	10700000	1273930	4176967	68300000	10400000	960415	2015406	286713	772402	13400000	14300000	7040694	1204769	1621635	15500000	22800000	1230511	3118946	4411961	5813859	17100000	2063444	3214327	1465080	16200000	846409	18900000	13200000	23200000	1715944	7739219	3909631	395615	32600000	18200000	1814435	17300000	1737535	2208284	327566	16300000	5453273	18600000	5432216	1317881	757291	17900000	11900000	1582747	502223
Tryptophan	523000000	631000000	467000000	634000000	418000000	567000000	596000000	515000000	810000000	716000000	538000000	687000000	731000000	525000000	334000000	489000000	619000000	698000000	472000000	570000000	474000000	334000000	505000000	569000000	395000000	498000000	524000000	828000000	597000000	469000000	525000000	578000000	396000000	555000000	539000000	591000000	482000000	526000000	436000000	593000000	715000000	514000000	609000000	738000000	345000000	617000000	698000000	493000000	539000000	460000000	705000000	533000000	531000000	425000000	563000000
Tryptophan-2,3,3-D3	109000000	114000000	121000000	97800000	106000000	121000000	109000000	107000000	113000000	106000000	109000000	109000000	113000000	113000000	102000000	102000000	96100000	96500000	110000000	105000000	103000000	97300000	110000000	103000000	106000000	108000000	111000000	103000000	109000000	99100000	107000000	112000000	105000000	105000000	124000000	116000000	111000000	118000000	104000000	101000000	110000000	104000000	102000000	108000000	103000000	98700000	99100000	112000000	102000000	112000000	107000000	110000000	107000000	101000000	99000000
Tryptophan-2,3,3-D3-NH3	26800000	28600000	29900000	26000000	27300000	29900000	28000000	27800000	28000000	26100000	26600000	28000000	29700000	28200000	26800000	27000000	24900000	25100000	26400000	26600000	26400000	25700000	27900000	28300000	26700000	27800000	29600000	25900000	29700000	25700000	27100000	28900000	26700000	27200000	29900000	30100000	26400000	29100000	27700000	26200000	27600000	27600000	26100000	27000000	27100000	25300000	25600000	27600000	25700000	27900000	25700000	29400000	26400000	26500000	26400000
Tryptophan-NH3	143000000	180000000	129000000	183000000	120000000	156000000	167000000	150000000	220000000	200000000	147000000	196000000	213000000	145000000	96800000	142000000	180000000	203000000	127000000	163000000	137000000	98200000	144000000	172000000	111000000	139000000	154000000	238000000	179000000	136000000	148000000	163000000	113000000	157000000	149000000	169000000	132000000	144000000	128000000	171000000	203000000	150000000	178000000	207000000	101000000	175000000	200000000	134000000	154000000	130000000	196000000	157000000	143000000	124000000	167000000
Uracil	187771	290537	192781	344353	207466	267267	293733	555206	177597	236316	185717	315285	206803	185202	200252	212004	196331	243628	141310	204897	203447	158361	242282	236691	188578	199102	287481	231454	226229	189480	207440	248434	225050	265323	331359	332201	336581	282924	225641	184220	302132	605361	204572	372117	258652	219688	240452	168919	285496	197695	206032	142955	145047	302658	242741
Ursodeoxycholic Acid (UDCA)_R1	192629	97277	42391	24013	307259	26787	119365	56536	11571	65475	66184	149427	59255	136752	99690	381848	139809	11900	24329	39578	151894	110147	86025	117816	126973	79467	34590	109913	33971	52089	52302	91340	42717	25879	28583	56076	39115	38965	84933	110884	67009	149246	20200	41423	83214	40453	75837	24525	77040	34459	36857	361272	12312	19144	52744
Ursodeoxycholic Acid (UDCA)_R2	333809	270619	23777	9432	143718	6043	22977	111642	10314	31600	36009	78907	25630	48487	47339	153149	68865	0	8533	5434	53723	12376	97711	172024	24489	35831	27325	48999	12137	11910	30612	98580	11492	5937	8306	37398	19928	10842	181261	56822	160613	692143	0	23395	44973	8816	28476	8584	41600	18920	13251	151179	7091	0	28536
Xanthurenic Acid	97521	104895	33622	108734	95345	68406	116166	79711	178812	127397	66778	109096	80992	93633	8606	110769	108544	84657	30615	52984	45416	38755	110238	155315	39750	88837	218239	80363	137755	61509	105578	155501	58230	77574	78736	134114	106308	59371	93304	120172	162778	91813	48540	117641	51033	33108	44675	61449	56097	84824	66925	31206	37287	16595	60597
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Retention Index	Moverz Quant	Local ID	PubChem CID	KEGG ID	mass spectrum
1-AMINOCYCLOPROPANE-1-CARBOXYLATE	0.69			535		102.0552
2,6-Dimethylheptanoyl Carnitine	10.70			53477823		302.2317
2-hydroxyglutarate+Na	1.50					171.0261
2-hydroxyglutarate-water_R1	1.46					131.0339
2-hydroxyglutarate-water_R2	1.57					131.0339
2-Hydroxyphenylalanine	3.28			6950574		182.0809
3-HYDROXYANTHRANILIC ACID	5.22			86		154.0493
3-METHOXYTYRAMINE	6.24			1669		168.1014
3-UREIDOPROPIONATE	1.17			111		133.0605
4-AMINOBUTANOATE (GABA)_R1	0.80			119		104.0709
4-AMINOBUTANOATE (GABA)_R2	0.98			119		104.0709
4-HYDROXYPROLINE	0.71			5810		132.0654
4-IMIDAZOLEACETIC ACID	0.90			96215		127.0500
5-AMINOLEVULINIC ACID	0.99			137		132.0654
5-hydroxyindoleacetic acid	6.49			1826		192.0651
5-HYDROXY-L-TRYPTOPHAN_R1	6.88			144		221.0915
5-HYDROXY-L-TRYPTOPHAN_R2	6.73			144		221.0914
5-Hydroxymethyl-2-furaldehyde_R1	0.69			237332		127.0389
5-Hydroxymethyl-2-furaldehyde_R2	0.80			237332		127.0389
5-Hydroxy-N-formylkynurenine	11.12			440744		253.0813
6C-SUGAR ALCOHOL	0.71					205.0676
Acyl-Carnitine(5-OH)_R1	6.70					262.1643
Acyl-Carnitine(5-OH)_R2	6.76					262.1642
ALANINE/SARCOSINE	0.69					90.0554
ALDO/KETO-HEXOSE_R1	0.71					203.0521
ALDO/KETO-HEXOSE_R2	0.90					203.0520
ALLANTOIN	0.80			204		159.0510
Allopurinol	6.07			2094		137.0456
ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE	0.83					162.0758
Anthranilate	8.62			227		120.0444
ASPARTATE_R1	0.70			5960		134.0446
ASPARTATE_R2	0.81			5960		134.0446
BOC-D-Phenylalanine_R1	11.40					166.0860
BOC-D-Phenylalanine_R2	11.41					288.1198
BOC-L-Tyrosine_R1	10.01					182.0808
BOC-L-Tyrosine_R2	10.00					304.1147
BUTYROBETAINE	1.17			725	C01181	146.1173
C5-SUGAR ALCOHOL	0.72					175.0580
CARNOSINE	0.70			439224		227.1141
Chenodeoxycholic Acid (CDCA)_R1	12.34					357.2777
Chenodeoxycholic Acid (CDCA)_R2	12.28					357.2778
Chenodeoxycholic Acid (CDCA)_R3	12.33					375.2883
Chenodeoxycholyglycine (GCDCA)_R1	11.29					432.3099
Chenodeoxycholyglycine (GCDCA)_R2	11.29					450.3204
Chenodeoxycholyglycine (GCDCA)_R3	11.42					450.3204
Chenodeoxycholyglycine (GCDCA)_R4	11.29					414.2992
Cholic Acid_R1	11.14					373.2727
Cholic Acid_R2	11.13					426.3201
Choline	0.81			305		104.1072
CITRATE	1.83			311		193.0340
Citrate source fragment (+H and + NH3)	1.83					129.0185
Citrate source fragment (+NH3)_R1	1.84					175.0234
Citrate source fragment (+NH3)_R2	1.83					157.0131
Citrate+Na	1.83					215.0157
Citrate+NH3	1.83					210.0604
CITRULLINE	0.76			9750		176.1022
CREATINE	0.88			586		132.0766
Creatine-D3	0.88					135.0954
CREATININE	0.90			588		114.0663
CYS-GLY	0.91			439498		179.0479
CYTIDINE 2',3'-CYCLIC MONO-PHOS-PHATE	1.02			53481030		306.0479
D-GLUCOSAMINE 6-PHOSPHATE	0.76			440997		260.0530
Dihydroxyquinoine	7.93			54680871		162.0547
Diphenylamine	13.65			11487		170.0964
D-Ribose	0.82			10975657		173.0417
Formyl-5-hydroxykynurenamine	11.14			440743		209.0913
Formylkynurenine	10.66			910		237.0864
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE	0.77					219.0474
GLUCOSAMINE/MANNOSAMINE	0.72					180.0862
Glycerophosphocholine	0.76			71920		258.1093
GLYCINE	0.67			750		76.0398
GLYCOCHOLATE	9.83			10140		466.3154
Glycocholic Acid (GCA)_R1	10.45					466.3154
Glycocholic Acid (GCA)_R2	10.36					466.3154
Glycocholic Acid (GCA)_R3	10.46					448.3048
Glycocholic Acid (GCA)_R4	10.45					430.2943
Glycocholic Acid (GCA)_R5	10.45					483.3418
Glycocholic Acid (GCA)_R6	10.44					488.2971
Glycocholic Acid (GCA)_R7	10.46					504.2621
Glycodeoxycholic acid (GDCA)_R1	11.38					432.3099
Glycodeoxycholic acid (GDCA)_R2	11.36					472.3022
Glycoursodeoxycholic acid (G-UDCA)_R1	10.62					450.3204
Glycoursodeoxycholic acid (G-UDCA)_R2	10.62					432.3099
Glycoursodeoxycholic acid (G-UDCA)_R3	10.62					414.2992
Glycoursodeoxycholic acid (G-UDCA)_R4	10.62					472.3022
GUANIDINOACETATE	0.77			763		118.0616
HEXOSE-DISACCHARIDE	0.82					365.1043
HOMOCYSTEINE	0.89			778		136.0423
Hydroxyhippuric acid	7.94			10253		196.0390
Isobutyrylcarnitine	7.45			10177002		232.1539
Isovalerylcarnitine_R1	8.11			169235		246.1694
Isovalerylcarnitine_R2	8.00			169235		246.1694
Kynurenic Acid	7.74			3845		190.0495
L-(+)-Lactic Acid	0.77			612		91.0393
Lactose	0.73			84571		343.1222
Lactose+K	0.80					381.0781
L-ALLOTHREONINE_R1	0.70			99289		142.0476
L-ALLOTHREONINE_R2	0.85			99289		142.0475
L-ANSERINE	0.75			112072		241.1285
L-ARGININE	0.70			6322		175.1186
L-ASPARAGINE	0.71			6267		133.0607
L-CARNITINE	0.92			10917		162.1121
L-CYSTEINE	0.71			5862		122.0271
Leu Pro	7.32					229.1541
L-GLUTAMINE	0.72			5961		147.0760
L-HISTIDINE	0.70			6274		156.0765
L-HOMOCYSTEINE THIOLACTONE	1.04			134505		118.0321
L-Isoleucine	2.16			6306		132.1018
L-KYNURENINE	6.48			161166		209.0916
L-LEUCINE	2.46			857		132.1018
L-Leucine 13C6	2.46					138.1219
L-Leucine-D10	2.43			16213587		142.1645
L-LYSINE	0.67			5962		147.1125
L-Phenylalanine 13C6	6.25					172.1062
L-PROLINE	0.81			145742		116.0707
L-SERINE	0.71			5951		106.0501
L-VALINE/5-AMINOPENTANOATE/L-NORVALINE	1.26					118.0863
LysoPC (16:0)_R1	13.59			460602		496.3388
LysoPC (16:0)_R2	13.59					518.3206
LysoPC (16:0)_R3	13.44			460602		496.3388
LysoPC (16:1)_R1	12.82			24779461		494.3231
LysoPC (16:1)_R2	12.71			24779461		494.3231
LysoPC (18:0)	14.72					524.3700
LysoPC (20:4)	13.77					544.3364
LysoPE (18:0)	14.47					482.3231
LysoPE (18:1)	13.61			9547071		480.3077
LysoPE (20:4)_R1	12.99					502.2918
LysoPE (20:4)_R2	12.87					502.2918
LysoPE (22:4)_R1	13.43					530.3227
LysoPE (22:4)_R2	13.52					530.3226
LysoPE (22:4)_R3	13.60					530.3227
LysoPE (22:6)_R1	12.99					526.2916
LysoPE (22:6)_R2	12.90					526.2914
Methionine Sulfoxide	0.76			847		166.0529
METHYL BETA-D-GALACTOSIDE	0.99			94214		217.0682
N(PAI)-METHYL-L-HISTIDINE	0.71			64969		170.0919
N1-Methyl-4-pyridone-5-carboxamide	4.78			440810		153.0652
N-Acetyl-Arginine	1.48			67427		217.1291
N-ACETYL-D-TRYPTOPHAN	8.62			439917		247.1070
N-ACETYLGLYCINE	1.16			10972		140.0317
N-ACETYL-HEXOSAMINE	0.75					244.0785
N-ACETYL-L-ASPARTIC ACID	1.71			65065		176.0550
N-ACETYLNEURAMINATE	0.80			439197		310.1123
N-ACETYLPUTRESCINE	1.07			122356		131.1176
N-ALPHA-ACETYL-L-LYSINE_R1	1.18			92907		189.1229
N-ALPHA-ACETYL-L-LYSINE_R2	1.12			92907		189.1228
N-BOC-L-Aspartic Acid	8.52			99718		134.0446
N-BOC-L-tert-Leucine	10.86			2734668		132.1017
N-BOC-L-Tryptophan	11.44			83169		205.0967
NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE	0.71			440120		189.1593
N-formyl-L-methionine	6.96			439750		178.0532
NICOTINAMIDE	1.49			936		123.0554
N-METHYL-D-ASPARTIC ACID	0.73			22880		148.0602
O-ACETYL-L-SERINE	1.02			99478		148.0602
Octanoylcarnitine	10.46			11953814		288.2162
ORNITHINE	0.61			6262		133.0969
Pantothenic Acid	6.65			6613		220.1174
Phenylalanine	6.24			6140		166.0860
Phenylalanine-HCOOH	6.24					120.0808
PHOSPHOCHOLINE	0.73			1014		184.0724
PIPECOLATE/L-PIPECOLIC ACID	1.19			439227		130.0862
Proprionylcarnitine	6.74			107738		218.1384
Pyroglutamic Acid	1.73			7405		130.0498
QUINATE_R1	0.90			6508		215.0525
QUINATE_R2	0.77			6508		193.0701
RIBOFLAVIN	7.99			493570		377.1444
S-CARBOXYMETHYL-L-CYSTEINE	0.81			193653		180.0323
SEROTONIN	6.90			5202		177.1019
SEROTONIN-NH3	6.85			5202		160.0754
Source Fragment TRP	7.66					118.0651
SPERMIDINE	0.56			1102		146.1649
SPERMINE	0.55			1103		203.2226
Stachydrine_R1	1.00			115244		144.1017
Stachydrine_R2	1.07			115244		144.1017
TAURINE	0.70			1123		126.0219
Taurocholic acid (TCA)_R1	10.04					533.3242
Taurocholic acid (TCA)_R2	10.05					516.2973
Taurodeoxycholic Acid (T-DCA)_R1	10.76					464.2817
Taurodeoxycholic Acid (T-DCA)_R2	10.76					517.3291
Taurodeoxycholic Acid (T-DCA)_R3	10.76					482.2921
Taurodeoxycholic Acid (T-DCA)_R4	10.79					522.2844
THIAMINE	1.22			1130	C00378	265.1105
THREONINE/HOMOSERINE	0.72					120.0655
Triethanolamine	0.76			7618		150.1122
Trigonelline	0.87			5570		138.0544
Tryptophan	7.65			6305		205.0968
Tryptophan-2,3,3-D3	7.64					208.1158
Tryptophan-2,3,3-D3-NH3	7.67					191.0892
Tryptophan-NH3	7.66					188.0702
Uracil	1.27			1174		113.0347
Ursodeoxycholic Acid (UDCA)_R1	11.44					357.2778
Ursodeoxycholic Acid (UDCA)_R2	11.42					375.2883
Xanthurenic Acid	7.49			5699		206.0444
METABOLITES_END
#END