#METABOLOMICS WORKBENCH RCulpHill_20190809_082957 DATATRACK_ID:1794 STUDY_ID:ST001240 ANALYSIS_ID:AN002060 PROJECT_ID:PR000830
VERSION             	1
CREATED_ON             	August 19, 2019, 3:51 pm
#PROJECT
PR:PROJECT_TITLE                 	Trisomy 21 activates the kynurenine pathway via increased dosage of interferon
PR:PROJECT_TITLE                 	receptors
PR:PROJECT_SUMMARY               	Trisomy 21 (T21) causes Down syndrome (DS), affecting immune and neurological
PR:PROJECT_SUMMARY               	function by unknown mechanisms. We report here a large metabolomics study of
PR:PROJECT_SUMMARY               	plasma and cerebrospinal fluid showing that people with DS produce elevated
PR:PROJECT_SUMMARY               	levels of kynurenine and quinolinic acid, two tryptophan catabolites with potent
PR:PROJECT_SUMMARY               	immunosuppressive and neurotoxic properties, respectively. We demonstrate that
PR:PROJECT_SUMMARY               	immune cells of people with DS overexpress IDO1, the rate-limiting enzyme in the
PR:PROJECT_SUMMARY               	kynurenine pathway (KP) and a known interferon (IFN)-stimulated gene.
PR:PROJECT_SUMMARY               	Furthermore, we show positive correlations among levels of IFN-inducible
PR:PROJECT_SUMMARY               	cytokines and KP dysregulation. Using metabolic tracing assays, we determine
PR:PROJECT_SUMMARY               	that IFN stimulation causes IDO1 overexpression and kynurenine overproduction in
PR:PROJECT_SUMMARY               	cells with T21, dependent on overexpression of IFN receptors encoded on
PR:PROJECT_SUMMARY               	chromosome 21. Finally, we show a mouse model of DS carrying triplication of the
PR:PROJECT_SUMMARY               	IFN receptors exhibits KP dysregulation. Altogether, these results reveal a
PR:PROJECT_SUMMARY               	mechanism by which T21 could drive immunosuppression and neurotoxicity in DS.
PR:INSTITUTE                     	University of Colorado Denver
PR:LABORATORY                    	Linda Crnic Institute, Costello Lab, D'Alessandro Lab
PR:LAST_NAME                     	Culp-Hill
PR:FIRST_NAME                    	Rachel
PR:ADDRESS                       	12801 E 17th Ave L18-9403D, Aurora, Colorado, 80045, USA
PR:EMAIL                         	rachel.hill@cuanschutz.edu
PR:PHONE                         	303-724-5798
#STUDY
ST:STUDY_TITLE                   	Global Metabolic Analysis Trisomy 21 - Cohort 2
ST:STUDY_SUMMARY                 	A global metabolic analysis comparing the plasma of individuals with and without
ST:STUDY_SUMMARY                 	trisomy 21. Cohort 2.
ST:INSTITUTE                     	University of Colorado Denver
ST:LAST_NAME                     	Culp-Hill
ST:FIRST_NAME                    	Rachel
ST:ADDRESS                       	12801 E 17th Ave L18-9403D, Aurora, Colorado, 80045, USA
ST:EMAIL                         	rachel.hill@cuanschutz.edu
ST:PHONE                         	303-724-5798
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:AGE_OR_AGE_RANGE              	0.5 - 76.5
SU:GENDER                        	Male and female
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_1	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_3	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_6	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_7	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_9	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_10	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_13	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_16	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_17	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_19	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_20	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_22	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_25	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_28	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_29	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_31	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_33	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_34	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_35	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_37	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_38	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_39	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_40	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_41	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_42	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_43	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_44	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_46	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_47	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_48	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_49	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_51	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_55	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_56	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_57	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_58	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_59	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_60	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_61	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_62	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_63	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_64	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_67	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_68	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_70	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_71	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_72	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_74	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_75	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_78	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_79	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_80	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_81	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_82	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_83	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_84	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_86	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_87	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_88	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_89	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_91	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_93	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_95	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_96	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_97	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_D21_99	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_T21_2	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_T21_4	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_T21_5	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_T21_8	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_T21_11	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_T21_12	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_T21_14	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_T21_15	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_T21_18	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_T21_21	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_T21_23	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_T21_24	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_T21_26	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_T21_30	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_T21_32	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_T21_36	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_T21_45	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_T21_50	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_T21_52	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_T21_53	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_T21_54	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_T21_65	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_T21_66	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_T21_69	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_T21_73	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_T21_77	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_T21_85	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_T21_90	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_T21_92	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_T21_94	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4pos_T21_93	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_1	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_3	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_6	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_7	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_9	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_10	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_13	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_16	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_17	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_19	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_20	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_22	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_25	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_28	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_29	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_31	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_33	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_34	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_35	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_37	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_38	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_39	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_40	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_41	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_42	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_43	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_44	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_46	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_47	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_48	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_49	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_51	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_55	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_56	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_57	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_58	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_59	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_60	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_61	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_62	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_63	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_64	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_67	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_68	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_70	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_71	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_72	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_74	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_75	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_78	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_79	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_80	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_81	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_82	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_83	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_84	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_86	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_87	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_88	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_89	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_91	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_93	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_95	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_96	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_97	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_D21_99	Cohort:D21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_T21_2	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_T21_4	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_T21_5	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_T21_8	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_T21_11	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_T21_12	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_T21_14	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_T21_15	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_T21_18	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_T21_21	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_T21_23	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_T21_24	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_T21_26	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_T21_30	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_T21_32	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_T21_36	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_T21_45	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_T21_50	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_T21_52	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_T21_53	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_T21_54	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_T21_65	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_T21_66	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_T21_69	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_T21_73	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_T21_77	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_T21_85	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_T21_90	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_T21_92	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_T21_94	Cohort:T21	
SUBJECT_SAMPLE_FACTORS           	-	HTP_4neg_T21_93	Cohort:T21	
#COLLECTION
CO:COLLECTION_SUMMARY            	All human subjects in this study were consented according to Colorado Multiple
CO:COLLECTION_SUMMARY            	Institutional Review Board (COMIRB)-approved protocols. Written informed consent
CO:COLLECTION_SUMMARY            	was obtained from parents or guardians of participants under the age of 18, and
CO:COLLECTION_SUMMARY            	assent was obtained from participants over the age of 7 who were cognitively
CO:COLLECTION_SUMMARY            	able to assent. Deidentified plasma samples for Cohort 1 were obtained from the
CO:COLLECTION_SUMMARY            	Translational Nexus Clinical Data Registry and Biobank (University of Colorado
CO:COLLECTION_SUMMARY            	Anschutz Medical Campus, COMIRB 08-1276). Additional plasma and WBC samples were
CO:COLLECTION_SUMMARY            	obtained through the Crnic’s Institute Human Trisome Project (University of
CO:COLLECTION_SUMMARY            	Colorado Anschutz Medical Campus, COMIRB 15-2170, www.trisome.org). Plasma was
CO:COLLECTION_SUMMARY            	collected in Vacutainer tubes (EDTA–purple capped or Lithium heparin–light
CO:COLLECTION_SUMMARY            	green capped) and stored at -80°C. Participant medical history was collected by
CO:COLLECTION_SUMMARY            	the respective biobanks.
CO:SAMPLE_TYPE                   	Blood (plasma)
#TREATMENT
TR:TREATMENT_SUMMARY             	N/A
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	For plasma analyses, a volume of 20μL of was extracted in 480μL of ice-cold
SP:SAMPLEPREP_SUMMARY            	methanol:acetonitrile:water (5:3:2). Subsequently, these solutions were vortexed
SP:SAMPLEPREP_SUMMARY            	for 30 minutes at 4°C. Insoluble proteins were pelleted by centrifugation (10
SP:SAMPLEPREP_SUMMARY            	minutes at 4°C and 12,000 g) and supernatants were collected and stored at
SP:SAMPLEPREP_SUMMARY            	-80°C until analysis.
SP:SAMPLEPREP_PROTOCOL_ID        	3MMneg_method.pdf;3MMpos_method.pdf;4MMneg_method.pdf;4MMpos_method.pdf;5MMpos_method.pdf
SP:PROCESSING_STORAGE_CONDITIONS 	-80℃
SP:EXTRACT_STORAGE               	-80℃
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	UHPLC-MS metabolomics analyses were performed using a Vanquish UHPLC system
CH:CHROMATOGRAPHY_SUMMARY        	coupled online to a Q Exactive mass spectrometer (Thermo Fisher, Bremen,
CH:CHROMATOGRAPHY_SUMMARY        	Germany). Samples were resolved over a Kinetex C18 column (2.1x150 mm, 1.7μm;
CH:CHROMATOGRAPHY_SUMMARY        	Phenomenex, Torrance, CA, USA) at 45°C using a 4 minute gradient at
CH:CHROMATOGRAPHY_SUMMARY        	450μL/minute from 0-100% B (A: 95% water/5% acetonitrile, 5mM NH4OAc; B: 95%
CH:CHROMATOGRAPHY_SUMMARY        	acetonitrile/5% water, 5mM NH4OAc) for negative mode. To monitor possible
CH:CHROMATOGRAPHY_SUMMARY        	technical variability, aliquots of each of the individual samples were combined
CH:CHROMATOGRAPHY_SUMMARY        	to make technical replicates, which were run after every 15 samples.
CH:CHROMATOGRAPHY_SUMMARY        	Additionally, in each experiment, several lysis solution aliquots were run as
CH:CHROMATOGRAPHY_SUMMARY        	blanks for artifact identification.
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Phenomenex Kinetex C18 (150 x 2.1mm, 2.6 um)
CH:FLOW_GRADIENT                 	5-95% B
CH:FLOW_RATE                     	450uL/min
CH:COLUMN_TEMPERATURE            	45
CH:METHODS_FILENAME              	4MMpos_method.pdf
CH:SOLVENT_A                     	water/0.1% formic acid
CH:SOLVENT_B                     	acetonitrile/0.1% formic acid
CH:INJECTION_TEMPERATURE         	4
CH:ANALYTICAL_TIME               	4min
CH:CAPILLARY_VOLTAGE             	4kV
CH:WASHING_BUFFER                	10% methanol
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:LABORATORY_NAME               	D'Alessandro Laboratory
AN:OPERATOR_NAME                 	Rachel Culp-Hill
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	The Q Exactive mass spectrometer (Thermo Fisher Scientific, San Jose, CA, USA)
MS:MS_COMMENTS                   	was operated in positive ion mode using electrospray ionization, scanning in
MS:MS_COMMENTS                   	Full MS mode (1μscan) from 65 to 975 m/z at 70,000 resolution, with 4 kV spray
MS:MS_COMMENTS                   	voltage, 45 sheath gas, 15 auxiliary gas. MS analysis and data elaboration were
MS:MS_COMMENTS                   	performed as described74,75. Calibration was performed prior to analysis using
MS:MS_COMMENTS                   	the PierceTM Positive Ion Calibration Solution (Thermo Fisher Scientific).
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	relative abundance
MS_METABOLITE_DATA_START
Samples	HTP_4pos_D21_1	HTP_4pos_T21_2	HTP_4pos_D21_3	HTP_4pos_T21_4	HTP_4pos_T21_5	HTP_4pos_D21_6	HTP_4pos_D21_7	HTP_4pos_T21_8	HTP_4pos_D21_9	HTP_4pos_D21_10	HTP_4pos_T21_11	HTP_4pos_T21_12	HTP_4pos_D21_13	HTP_4pos_T21_14	HTP_4pos_T21_15	HTP_4pos_D21_16	HTP_4pos_D21_17	HTP_4pos_T21_18	HTP_4pos_D21_19	HTP_4pos_D21_20	HTP_4pos_T21_21	HTP_4pos_D21_22	HTP_4pos_T21_23	HTP_4pos_T21_24	HTP_4pos_D21_25	HTP_4pos_T21_26	HTP_4pos_D21_28	HTP_4pos_D21_29	HTP_4pos_T21_30	HTP_4pos_D21_31	HTP_4pos_T21_32	HTP_4pos_D21_33	HTP_4pos_D21_34	HTP_4pos_D21_35	HTP_4pos_T21_36	HTP_4pos_D21_37	HTP_4pos_D21_38	HTP_4pos_D21_39	HTP_4pos_D21_40	HTP_4pos_D21_41	HTP_4pos_D21_42	HTP_4pos_D21_43	HTP_4pos_D21_44	HTP_4pos_T21_45	HTP_4pos_D21_46	HTP_4pos_D21_47	HTP_4pos_D21_48	HTP_4pos_D21_49	HTP_4pos_T21_50	HTP_4pos_D21_51	HTP_4pos_T21_52	HTP_4pos_T21_53	HTP_4pos_T21_54	HTP_4pos_D21_55	HTP_4pos_D21_56	HTP_4pos_D21_57	HTP_4pos_D21_58	HTP_4pos_D21_59	HTP_4pos_D21_60	HTP_4pos_D21_61	HTP_4pos_D21_62	HTP_4pos_D21_63	HTP_4pos_D21_64	HTP_4pos_T21_65	HTP_4pos_T21_66	HTP_4pos_D21_67	HTP_4pos_D21_68	HTP_4pos_T21_69	HTP_4pos_D21_70	HTP_4pos_D21_71	HTP_4pos_D21_72	HTP_4pos_T21_73	HTP_4pos_D21_74	HTP_4pos_D21_75	HTP_4pos_T21_77	HTP_4pos_D21_78	HTP_4pos_D21_79	HTP_4pos_D21_80	HTP_4pos_D21_81	HTP_4pos_D21_82	HTP_4pos_D21_83	HTP_4pos_D21_84	HTP_4pos_T21_85	HTP_4pos_D21_86	HTP_4pos_D21_87	HTP_4pos_D21_88	HTP_4pos_D21_89	HTP_4pos_T21_90	HTP_4pos_D21_91	HTP_4pos_T21_92	HTP_4pos_D21_93	HTP_4pos_T21_94	HTP_4pos_D21_95	HTP_4pos_D21_96	HTP_4pos_D21_97	HTP_4pos_D21_99
Factors	Cohort:D21	Cohort:T21	Cohort:D21	Cohort:T21	Cohort:T21	Cohort:D21	Cohort:D21	Cohort:T21	Cohort:D21	Cohort:D21	Cohort:T21	Cohort:T21	Cohort:D21	Cohort:T21	Cohort:T21	Cohort:D21	Cohort:D21	Cohort:T21	Cohort:D21	Cohort:D21	Cohort:T21	Cohort:D21	Cohort:T21	Cohort:T21	Cohort:D21	Cohort:T21	Cohort:D21	Cohort:D21	Cohort:T21	Cohort:D21	Cohort:T21	Cohort:D21	Cohort:D21	Cohort:D21	Cohort:T21	Cohort:D21	Cohort:D21	Cohort:D21	Cohort:D21	Cohort:D21	Cohort:D21	Cohort:D21	Cohort:D21	Cohort:T21	Cohort:D21	Cohort:D21	Cohort:D21	Cohort:D21	Cohort:T21	Cohort:D21	Cohort:T21	Cohort:T21	Cohort:T21	Cohort:D21	Cohort:D21	Cohort:D21	Cohort:D21	Cohort:D21	Cohort:D21	Cohort:D21	Cohort:D21	Cohort:D21	Cohort:D21	Cohort:T21	Cohort:T21	Cohort:D21	Cohort:D21	Cohort:T21	Cohort:D21	Cohort:D21	Cohort:D21	Cohort:T21	Cohort:D21	Cohort:D21	Cohort:T21	Cohort:D21	Cohort:D21	Cohort:D21	Cohort:D21	Cohort:D21	Cohort:D21	Cohort:D21	Cohort:T21	Cohort:D21	Cohort:D21	Cohort:D21	Cohort:D21	Cohort:T21	Cohort:D21	Cohort:T21	Cohort:D21	Cohort:T21	Cohort:D21	Cohort:D21	Cohort:D21	Cohort:D21
5-Phosphoribosylamine	73437.51	66986.38	1256.524	1043.404	27665.79	2577.272	3474.322	8313.023	3833.701	2884.528	2739.049	13887.41	14550.32	23841.06	15517.74	9043.137	17027.23	12311.79	15471.07	14744.24	3271.896	20454.97	15651.96	7988.593	24018.55	15670.65	15101.08	14753.15	9112.845	16984.01	16863.68	23214.02	9545.819	20126.66	10046.87	26229.15	18961.87	15041.65	12938.71	20078.38	9726.848	19883.94	14348.88	18295.02	13769.5	15028.04	15876.72	38146.73	26692.53	19542.67	25439.78	28901.01	15549.66	9733.575	18651.61	30351.7	21760.12	15925.52	21053.72	23212.2	36100.06	23966.59	28904.42	25303.23	12357.92	31344.81	18761.3	15151.28	17822.96	30652.9	15017.85	38520.21	21994.97	12028.45	25987.85	31079.06	24288.88	37769.96	33323.96	33736.27	30936.54	33412.94	14931.62	37856.93	23125.81	33315.78	46621.36	41407.96	13618.94	17360.05	33882.21	22329.87	39332.14	36864.06	39024.87	33256.89
1-3-Bisphosphoglycerate	29936.2	78930.41	73550.27	61585.53	53307.55	33572.97	32320.38	38270.3	26086.01	4117.673	36080.07	45380.22	35403.42	48869.62	49037.03	73686.97	49790.93	25925.79	49396.14	48305.49	67784.19	63557.63	47566.18	71078.8	40703.3	62422.02	58609.67	45518.49	62603.82	40373.4	52270.27	57256.93	59722.25	42837.64	24898.31	64025.55	49047.6	36641.39	44502.84	54246.14	74999.88	64322.06	43771.46	51058.98	73656.98	47719.11	54193.96	48570.64	51833.3	31563.69	47172.25	40088.06	405.9171	52896.48	42989.16	38593.83	32557.35	50283.91	63820.32	48514.06	52530.18	68349.8	62935.14	31536.22	58171.62	76899.33	47730.75	72223.13	47279.82	48188.54	21128.78	48271.13	27934.17	46857.05	51642.03	40271.57	53738.72	34911.18	29426.3	59965.12	54124.77	44536.39	31689.86	16530.71	46161.47	78050.12	42073.75	43418.64	41852.67	42315.12	53303.23	64431.92	58804.05	55198.94	32556.29	17227.32
gamma-L-Glutamyl-L-cysteine	39519.49	68849.95	41921.64	48705.14	62676.04	68004.08	79675.97	96704.24	144810.1	159874	49928.78	42515.65	45828.33	36694.91	53158.39	35783.5	26734.21	34386.2	33724.95	53433.87	33776.51	41462.11	33546.17	21541.66	20378.68	21582.26	25005.13	16386.87	16375.79	35653.47	24409.66	17199.77	34952.84	15934.39	31759.38	37580.12	47841.69	18914.04	31977.4	13620.11	19280.86	44341.56	19096.84	18211.67	34768.36	19358.87	27623.26	38913.73	30346.3	25021.76	19446.21	31927.07	1233	22613.94	17343.64	22431.04	36226.27	18802.48	25335.38	34269.16	43194.79	14466.65	30849.7	30077.37	22917.59	38139.78	33577.41	34351.52	38434.19	39102.72	12953.33	31810.11	68598.27	13083.04	35846.73	20072.05	14455.75	20187.4	19384.05	30518.18	38329.44	28802.03	13979.14	72923.2	30458.61	34223.5	39666.03	18751.5	43414.66	25499.53	35088.57	26939.4	11029.9	40473.67	49135.2	40758.24
L-Homocysteine	8102.643	4738.412	35611.52	2741.126	4788.271	16507.2	7979.316	7321.823	2594.222	10995.47	29453.08	4967.818	78020.2	33974.63	11691.41	17247.63	108558.2	5915.625	34091.9	102270.3	20768.13	69461.65	6883.691	3683.999	20143.55	45683.28	47835.21	68914.74	3319.031	30816.31	106186.8	78239.13	29963.05	57466.37	111605.9	27453.45	188495.6	34502.5	16339.36	27339.49	12767.36	124076.7	49694.97	12958.7	85646.16	12106.04	19269.89	9459.397	9594.702	30675.78	19483.19	6061.078	3565.405	51573.78	2936.984	56661.56	63098.11	97030.69	56978.26	39807.71	34522.82	57918.69	41328.81	55574.21	15422.46	72009.82	41132.83	33975.93	27555.9	116471.7	31884.21	5914.099	25975.02	24021.06	27238.13	69612.81	82176.55	48758.72	19421.02	36333.47	39289.5	10578.8	15337.42	40609.1	21665.21	21863.43	40172.73	30101.07	27579.13	18967.94	27421.88	46823.62	23067.16	61012.02	56336.45	28430.69
beta-L-Arabinose 1-phosphate	82792.2	73237.59	93827.4	89691.82	117208.6	77394.1	73035.93	71516.27	30694.02	13979.72	84271.88	57905.76	69616.65	91672.93	81138.99	91839.95	56780.48	42838.63	77171.79	88349.84	95224.72	76521.09	66701.58	117311.1	78904.51	80675.63	76029.39	72751.54	88365.71	66550.48	77937.09	89126.65	68809.58	83892.98	71177.66	83829.48	113900.7	64341.13	69790.97	72568.84	82154.25	105720.8	66175.26	76935.87	59612.68	65303.83	82688.34	44533.59	55750.23	77902.73	67934.61	60695.86	340.7745	69326.74	65320.78	81955.91	76374.27	77304.58	98338.21	51907.3	65773.41	75693.94	93909.71	50868.86	89520.91	94722.28	81804	76414.8	68478.88	68642.09	434272.2	65964.12	46946.39	64860.83	91177.2	74134.05	70804.57	45418.19	47117.57	46744.6	46285.36	87013.12	63818.9	33290.39	62963	81795.44	49990.98	74000.02	38593.89	50889.96	49728.84	98027.96	62358.2	64605.43	56951.93	26335.68
5-Guanidino-2-oxopentanoate	258230.6	668460.3	280338.6	375874.3	614389.4	388596.8	600346.7	1186637	1441031	1908815	276484	785510	807517.8	780747.5	776870.1	549591.4	887977.8	772454.3	523282.1	877382.9	436632.3	905949.8	737454.8	391608.2	433596	461317	778208.6	736535.7	556376.3	1063676	798042.4	902110.8	791202.8	256794.3	524248	297547.8	820455.4	787991.2	822623.9	849990.7	685154.7	896007.8	768562.4	893496.4	959778.8	786558.5	774125.1	782688.9	396174.4	797049.9	153341.9	593275.2	10044.91	173147.6	723642.8	795303.5	754477.8	850878	770488.8	1071926	1165362	416582	814197.5	1128505	815917.8	954022.2	464192.7	866306.6	840084.6	935632.4	665324.4	1156044	2017778	1030052	837276.2	826901.3	289759.5	965218.2	427013.3	380159.7	1235514	864741.7	309234.3	1749508	942994.9	1077295	688563.2	1065506	1330938	727293	930442.3	764936.6	1221709	328815.6	1574027	896582.2
Indole-3-acetate	22199.7	15640.84	45967.59	30085.08	22992.28	30000.51	14067.14	17840.35	13464.41	11285.45	29781.75	22078.73	46379.92	24739	34668.95	54050.61	33320.43	31802.82	36725.44	38537.56	65737.84	49366.45	45170.71	110126.9	33099.85	44647.48	39920.54	30666	43149.43	31511.56	62280.75	55033.56	82586.96	50835.76	35685.21	60310.09	59407.71	74939.2	53747.06	43392.87	25489.98	117771.6	51478.52	59585.61	43630.68	92534.72	91260.62	38512.53	41243.96	66019.23	69233.24	34397	4809.116	103239.6	47264.53	54301.69	51966.2	142542.2	99890.71	43781.89	41302.81	65882.2	94458.79	46911.88	124868.4	82244.12	116760.3	66197.7	63345.25	90148.77	59576.27	238608.3	45838.22	66860.02	126307.1	173284	60329.32	62840.14	25202.7	69681.18	73374.97	69839.54	142215.1	23346.84	72045.67	45923.36	37548.39	60478.25	39529.84	46330.31	52275.32	52573.34	54541.98	66001.26	34793.89	74912.47
N-Methylethanolamine phosphate	7214508	8962085	13375770	12634340	10006260	6256582	9037651	4573328	2367507	2459823	10639040	8181072	7931324	8312940	10583700	12164080	7279054	4422754	12598720	9615735	8966350	8940815	6492968	10165300	5487386	9819532	11029340	6017862	7399318	4265402	8604949	8461131	8917179	6333012	10528660	9945063	10000960	8522208	5226540	6487992	11771720	9232732	8677928	5997908	5867330	10805980	6627236	7804532	5056290	7389558	4428294	3000359	1476.372	14010260	6945828	6425982	7724370	9990278	12017460	7648016	5895942	9063069	9206451	2754360	10872550	5589028	11433800	13136840	9151663	10169520	11357940	5661634	5531128	11468790	10320450	12137050	7910708	3015197	5274774	7985470	5591098	8394881	12990660	3221736	7781044	7372402	7536368	7208014	3841184	5328066	7058342	13144240	7019808	5290344	5077286	2665470
Sphingosine 1-phosphate	174999.3	130599.7	116038.6	107215	83758.09	96005.12	75826.84	43289.64	44979.55	38625.58	66304.65	51018.96	44953.79	35992.14	33610.25	48175.53	50648.04	46843.14	48577.25	45115.74	46647.81	39027.7	32333.48	61010.82	48699.82	52051.38	42563.79	47168.77	44340.04	35832.01	45742.13	55682.72	57363.5	40700.69	55896.92	40251.42	50390.31	64476.8	48859.61	50169.58	54255.48	42576.61	42397.11	56590.04	49726.8	48044.68	41927.93	40448.84	36544.42	54192.3	46716.89	35833.6	13406.64	43298.66	42958.03	44259.5	52812.52	43309.75	42541.02	33745.14	46422.7	58052.73	73940.6	20569.49	42504.54	41723.82	41258.31	43285.49	47072.17	48694.14	56103.89	31900.48	24212.2	56717.48	46789.06	44813.25	40311.36	35579.77	34455.64	47512.22	29958.95	65108.78	73662.04	26859.7	83127.1	70762.71	87772.45	77689.34	65570.87	71955.12	102048.8	142912.8	73320.8	73372.51	45548.61	30673.9
Hydroxybutyrylcarnitine	3964253	251367.6	2307290	310172.6	184239.9	474824.6	1653802	2114252	2972705	738088.3	226530.9	200796.6	2090292	3832279	4248882	2198308	4980501	2463381	2317984	4490876	21544210	1383989	574957.1	553485.2	2038362	1590009	5223078	814475.1	3588789	697618.1	13384920	2851507	88677.34	2130751	276801.5	4384994	1981284	1725803	109492.6	4310104	929461.5	3872518	1258837	1552739	921088.3	406770.5	1593017	986358.2	4389176	1145017	270048.3	1117151	110271.9	1399228	7091.93	7308042	287824.3	41085.11	2048069	8185074	2509911	7330892	765201	849342.9	380168.3	1306664	14016700	14596260	1059914	4511774	1126815	2564902	3588747	1577628	1566291	2756853	500856.2	1150331	2969615	1921498	1853829	2011291	12923.06	3225461	2694353	314253.5	3259182	458804.3	2155104	3047773	665731.3	2469769	1364347	3795531	751538.9	788876.1
Tiglylcarnitine	51704.56	108391.2	67214.22	53822.96	61429.12	23276.74	106873.5	49046.52	64029.94	38133.92	58441.16	62569.86	40716.3	39413.66	47481.28	36166.23	71787.88	36794.49	23724.49	67537.99	92225.84	55359.03	46483.2	46874.77	48849.11	85472.85	96618.56	31215.83	46640.46	79589.52	46772.74	23068.12	43883.46	33109.71	45924.75	57256.39	71179.96	51197.66	25985	48307.44	61773.97	54210.59	66671.15	54494.64	59816.47	53590.23	55244.42	44955.72	39680.34	49438.18	22896.76	33994.7	56478.71	114306	63438.86	44641.49	50018.46	25068.38	20391.25	52923.16	36431.48	69248.19	50909.44	90912.32	87533.29	70596.63	31950.81	73430.28	45772.29	50351.24	57920.82	68291.62	72698.34	97885.93	59023.01	49960.38	36808.27	34002.56	26287.63	49400.56	32844.21	46829.72	68020.87	43554.02	75240.04	57050.14	38349.7	39658.45	37249.32	34571.64	31205.65	30519.48	54178.38	39474.41	44720.83	43386.98
hexanoyl-L-carnitine	361604	110055.9	227406.7	292144.4	291124.2	146955.4	166215	106157.2	256981	201059.7	179295.3	129242.2	156614.3	100980.7	78994.52	250948	182650.4	85887.27	566530	142239.7	201426.3	213554.1	176086.7	113408.8	316571.9	134496.6	96555.97	165488.4	58487.39	665995.3	183590.4	180226.4	97351.04	177854	265322.1	252679.8	342341.9	283666.8	107343.3	91714.54	178570.6	266316.2	289526	241162.1	219115.4	131098.9	478596.7	228859.9	113656	1375791	45488.04	327467.7	143140.8	208903.5	122369	402486.5	224255.6	141088	99333.16	234221.8	156021.6	195059.3	101338.7	236460	164051.5	353725.6	244883.9	173236	190708.4	134570.7	223038.9	178721	355189	427957.3	280804.8	275455.1	190160.6	235937.2	333297.3	275454.3	155422	202646.2	162471.7	216582.1	422373.4	196938.6	300701.4	128735.8	280466.2	81864.2	134678.4	149095.9	177411	92301.99	230324.8	240041.5
octenoyl-l-carnitine	513680	377796.2	772125.2	213034.2	276314.3	352945.3	630026.5	368707.8	448304.1	686663.4	509142.4	420600.6	436536.4	1053283	975266.8	1255298	514366.7	272362.1	240813.4	451094.5	1152967	570193.6	556190.4	794212.4	245539.1	1030555	609199.4	286434.7	560408.6	533705.6	756861.9	442255.4	327465.5	766247.5	228350.8	453105.5	453344.9	330295.2	455181.1	258472.9	514460.3	833773.6	577676.5	864552.5	707059.8	500759.7	1451477	898150.2	758173.8	933105.2	414764	400464.8	632474.9	520547.3	320836.8	448478.4	649268.4	655652.8	433976.8	860179.8	553679.1	761990.5	582799.8	692930.8	168559	164753.6	465370.5	600908.8	448468.5	560366.2	680477.9	251099.2	1240379	924973.7	1146019	652853.2	864457.9	289177.3	783512	914384.5	345955.1	476046.4	2150616	488763.3	784536.8	841040.3	725755.2	637363.3	272797.9	385542	391788.3	1991271	649244.2	324017.5	855925.1	813538.9
O-Decanoyl-L-carnitine	164781.7	239568.6	186998.5	374497	439986.1	242973.5	675910.4	185361.2	189391	87624.19	125425.4	52702.66	145429.7	132283.3	73620.77	110516.7	173774.5	48193.77	506209.9	378942.5	213001.1	347396.1	195606.2	147275	244341	167376	161323.5	413623.1	73080.4	1022832	437730.2	315191.5	145462.2	265895	170235.4	186168.2	318809.9	64246.56	225594.8	115226.6	155323.6	324673.9	392987.1	403649.9	341224.5	141450.5	163608.6	215828.9	99382.12	250994.1	62581.11	62982.64	228240.3	238968.8	85090.45	114409.1	471943.6	409556.4	67012.15	178231.5	89048.27	376325.2	104745.8	261365.2	347713.3	112382.9	251626.6	109567.9	259440.5	388115.2	157506.2	123985.9	204653.3	253548.5	343440.8	477144.1	259512.5	60573.45	235070.5	169874.9	193677.6	110190.1	91084.35	175998.8	314398.5	448891	212831.7	254628	183424.3	85355.5	102206	301806.7	265384.9	376538	292448.7	206208.5
O-Decenoyl-L-carnitine	178853.3	193682.5	218149.4	166174.3	216170.2	122407.1	348843	143233.8	173667.9	126312.6	135453.1	78226.48	164198.4	186333.3	136859.6	195976.3	118419.9	59682.61	299179.6	237859.9	182741	187999	137829.9	130214	138137.3	228639.4	151683.2	216622.9	94772.52	670454.7	284365.5	219496.7	104869.8	193066.4	82713.59	182906.2	267424.5	86376.96	161140.8	66406.3	144147.1	240086	234802.8	243032.8	230322.6	129666	325600	229477	83492.73	337592.8	80795.63	77734.62	211522.5	146830	74412.15	139430.7	310275	293231.9	85951.91	232288.5	94192.53	219024.2	105777.5	302659.8	138897.4	123365.5	131925.6	99162.84	193798.9	290973.9	183634.2	85205.64	191815.9	253307.6	255381.3	350925.7	205214.9	60335.26	142501.6	176293.3	120850.6	133077.1	165215.6	137212.2	308731	259588.6	195609.9	164459.8	109542.1	112297.1	94277.09	219704.5	165348.2	160513.4	167926.5	192113.3
O-dodecenoyl-carnitine	8085.31	15364.46	19277.36	7502.189	10311.1	11820.58	17594.22	12933.36	11030.99	11163.08	9344.679	4388.88	10607.75	7034.652	4872.136	8078.672	11431.9	4162.171	11174.75	13494.06	6869.499	13986.38	15270.49	13432.35	19716.9	11005.17	12657.77	23733.9	4724.61	39955.67	21170.77	6132.268	9604.984	11477.61	8779.346	11917.59	12169.6	4134.473	6121.767	5233.353	7623.86	13450.78	19166.62	16182.83	10165.67	4659.02	6866.186	6847.669	5870.767	22762.23	5538.9	2699.001	11166.15	16458.02	3296.442	7359.438	21817.98	27018.66	4782.23	9730.082	10920.7	12516.73	10505.1	41201.16	18311.15	6616.93	2761.753	6582.064	12277.14	23997.22	7257.855	6625.447	9764.854	13890.64	18330.29	28785.48	18109.08	4851.544	12949.3	10331.77	4902.004	5040.062	2347.117	15542.09	24617.35	24495.87	11536.66	16754.3	8162.768	14478.86	12063.1	15095.98	13911.85	22825.93	20663.35	14290.53
Hexadecenoyl-carnitine	533368.6	399020.6	509524.1	582360.5	529063.4	428384.2	404654.1	296193.2	244546.5	124793.9	728864.2	461121.9	662608.8	286197.4	325925	316365.4	820166.1	821372.7	465972	693683.9	529483.2	461688.7	609692.8	744308.5	703084.8	476286.3	569551.9	514074.2	206959.7	1030757	777516.8	181881.2	346835	551264.1	469295.7	580525.4	447378.2	398640.3	69242.98	463852	162697.4	299854.5	468313.4	532079.8	311439.8	263373.3	275498.2	300227.2	646288.1	928090.3	344893.2	235084.1	333247.9	773225.5	233323.7	623522.2	564736.8	312029.2	458178	467423.4	512866.1	321311.5	452491.1	1026789	694638.7	606405.7	165644.1	674743.9	269797.7	656699.8	628444.9	556862.1	704530.6	603217.5	1254445	669837.3	745488.7	391982.4	750907.3	397024.3	420122.8	482286.7	430220.7	695638.7	1116581	761871.7	581573.6	784461.7	460583.2	1058230	796477.4	507338	613876.1	858912	561049.4	651008.4
Octadecanoyl-L-carnitine	0	478024.3	493796.7	518134	438666.4	788052.7	927109.8	730430.1	1284136	658334.2	914707.7	797023.4	1229970	955426.8	1001562	936962.2	1166191	910257.8	1209070	600677.5	682079.9	555466.6	985486.3	743161.2	387331.7	195659.1	211590.3	246283	232436.1	249566.6	1395211	596299.3	1509615	1114773	787332.5	764649.1	679870.6	730539.8	1410044	1081556	714491.5	1311866	1043463	1415453	1275649	1234415	131921.8	1062498	1118696	1404261	1470442	2468979	598787.1	726205.2	1080622	1375097	1054348	1564960	1342026	708434.6	1034994	4241.391	1010172	1062443	684662.1	580911.9	1402320	1173801	1203989	1606954	1169406	1268226	1039938	829901.7	232606.6	1009.203	738737.3	258220.1	345105.8	503206.5	750030	844653.8	812342.7	501552.1	245152.9	171535	198096.4	236907.1	241023.2	295027.6	914.1892	200742.3	196986	178735.2	239833	455896.8
Linoleoyl-CoA	133929.9	62692.93	55017.53	96495.78	65657.7	44824.58	51549.66	50587.97	76708.52	56080.94	136316.5	74858.35	80236.03	46730.21	42735.45	41161.93	63580.95	135512.4	34084.64	58113.99	121524.7	48787.84	29987.25	21437.89	34132.02	97541.82	139335.6	19084.99	20023.53	62880.33	69134.54	26161.1	42298.43	33615.69	24492.48	47856.05	40105.52	31087.48	19031.06	55096.53	115528.2	34007.14	262491.2	27091.82	33631.44	30418.87	69900.09	63362.84	33697.14	74195.41	31710.73	41747.41	51582.43	159926.9	35245.42	79899.75	69020.85	30486.86	17881.58	24494.13	55881.49	17775.96	27724.23	46426.8	6940.971	25364.17	32603.42	39654.2	24742.61	59520.37	26266.46	24415.5	76929.18	129439.1	117818.3	11514.37	55399.12	36963.18	89037.71	45043.88	46121.88	86124.22	232485.2	43527.86	84824.61	38808.28	75940.52	30994.08	34618.46	90079.2	35661.05	67414.2	125066.4	18654.48	25202.31	117222.7
Acetylcarnitine	85797130	70604100	78328530	96278590	104376000	55417240	62294080	54278360	51538500	32622980	71832070	70823390	55313170	59475880	47381960	57704410	97141600	50498860	70806050	82054940	77686320	55044620	56718500	57888770	72695560	92597610	63890940	68838330	50503530	101548900	126047900	60061210	43304600	66895960	56453480	92153570	90040990	51985900	27939300	67762980	39674320	53318410	68194420	58434150	45472500	48160430	70079850	63779950	73528380	140534200	55533480	61841230	48303130	66046330	39885940	69612340	68219460	38162860	56884590	69772680	53592400	50262820	64749390	155012500	60042780	104512000	110283600	100934200	37563600	73396970	66730610	58066460	75026360	105692400	80447160	65727370	56928540	46832880	66293660	82599860	64114500	72005610	127395700	59633940	75377560	76476300	56996300	43113500	49860520	84631370	55904960	71753830	54054860	54940640	41347670	56207080
Propionylcarnitine	14333420	14213730	15706020	10852760	11101160	3233774	18464200	4438878	10174680	7626518	11544930	10333580	6773574	7613440	6312180	5246390	19133720	9935536	4214053	14651930	12014500	7964660	7286394	8082986	10834070	16301480	8607267	9710879	7412014	20548270	9575466	4750066	13376870	15272940	7221678	12565700	9313317	9707174	4102495	10855410	13804360	10568700	15617130	7550494	5893528	9148768	10771210	9237391	9544510	11345690	7560910	7511974	7138870	10400800	8778801	13151720	14254100	4584784	7590552	11660100	5768512	12853490	9560493	10775490	5710494	13311370	8987742	7779204	11692760	15583020	10898080	8731655	9995614	17077100	9440160	7284064	6891394	7213418	8650359	12216740	4740021	9461976	9260014	7610034	18716770	9350557	6427618	4329256	9058005	12396410	10585750	7059360	7563650	4799452	4672522	6933410
Butyrylcarnitine	283671	257828.7	484725.2	334430.5	267275.6	119564.2	141045.5	79913.59	179197.6	95027.38	175380.3	133587	244605.1	151206	150276.2	285602.1	279700.8	89884.6	80042.98	234255.9	363167	169362.6	200201.2	185174.1	252384	849593	831165.6	166950.1	108288.8	291224.5	332735.7	86675.6	96004.84	161659.8	215520.5	206919.2	325294.4	235754.8	58249.17	194477.3	254610.1	428863	342149.5	176097.8	165551.4	121298.4	184680.5	122684.5	171386.4	295290.8	59479.62	226712.6	369064.2	267349.3	320027.7	213802	620879.7	94315.97	103130.2	200400.1	201883.9	317787	130990	297489.8	169404.6	497040.9	148384.2	194073.3	473518.8	156461.9	408796.8	248030.9	236614	386952.6	254194	185370.2	118665	200939	198317.2	93868.81	143538.5	181061	703651.8	236949.8	270429.3	314150.6	246322	142500	207572.1	225635.1	114344	115420.5	214118.4	119396.3	152730	113093.9
Isovalerylcarnitine	94781.32	198082.3	296892.6	325085.7	265217.8	121034.6	95195.7	66725.71	121884.9	84576.12	102474.8	95038.19	112015.3	123871.5	101552	125085.1	163699.7	86201	60823.69	131956.1	96439.24	188704.2	165795.1	67071.73	156456.9	324604.4	179051.3	100956.1	82909.16	208105.1	59208.01	60668.79	84048.84	71179.79	151610.4	168568.8	78932.17	104846.4	41673.91	86679.76	125068.9	154908.5	99925.4	74182.24	119453.9	142098.9	121368.9	105518.6	86382.49	214939.3	45723.84	54182.35	106866.9	111503.9	188295.8	111641.8	287162.4	58636.46	5825.417	100198.6	104400.6	163554.3	66982.12	55225.68	147968.4	256571.5	109344.1	306818.4	140924.3	55020.55	124673.2	184661	97390.79	180347.9	117152.9	97588.5	81435.89	113982.2	136583	51628.64	80611.4	58816.39	271941.5	125331.3	198294.1	122991.2	116509	65130.14	98040.54	111592.6	62621.08	46677.73	83808.85	48396.38	56860.38	84499.33
Octanoylcarnitine	325183.8	260029.2	275437.6	451417.2	452150.6	216753.8	589844.4	172101.7	273420.8	167122	214992	136746	174236.3	163686.2	131709.7	252326.3	228707.7	112612.9	819709.2	335788.5	372245.3	314439.9	218569.4	168546.7	293037.5	264612.8	217955.9	354007.5	120311.5	1107881	369586	313303.3	154461.3	295258.8	235358.6	318417.8	367651.6	188744.7	273738.2	131623.3	190467.1	376478.3	568641.6	504315.8	382536	219062.1	455256.4	321872.8	138757.9	919776.8	108228.5	204162.3	326596.8	280358.6	167483.6	327687.8	548690.8	501732.5	104711.8	349840	161008.8	386952.2	148773	433536.4	368073.2	325151.6	304515.5	247913.3	312266.5	415827.8	254122.6	203468.6	410015.1	437584.3	474856.4	417031.5	349999.6	133934.6	301842	280798.2	254947.9	243797.6	185244.2	260576.2	477624.2	406886.5	318456.7	284607.2	298604.9	128754.4	144365.1	324719.9	316125.3	329632.4	375341.6	303103.3
Myristoylcarnitine	44404.92	54238.96	32767.81	57133.64	50268.68	45989.39	58978.89	31292.3	58944.68	41959.12	120729.9	149880.7	38557.54	253160.1	292330.7	237066.8	190543.5	45314.38	176696.4	55832.3	114744	80642.19	47402.39	35335.87	64513.58	60415.99	56732.76	67854.37	18118.26	92158.91	134107.7	122656.4	189515.5	389969.2	33184.48	268995.3	186299.1	218379.1	124810.4	566615.8	156119.2	394680	428026	357126.3	379571.6	276410	440867.6	395086.3	647084.3	908420.6	315989.2	261163	344881.5	453601.5	240674.4	582685.9	554816.2	180144.2	296520.3	331005.5	472311.2	284379.5	276447	270808.2	675921.2	541073.3	909589.2	514885	286556.1	246723.4	305605.7	152437.1	217299.6	456813.2	262516.2	52264.78	26516.97	30182.61	105077.4	89806.1	105687.9	48074.43	15238.37	31085.91	48788.55	52738.95	24039.12	35706.15	48395.82	26805.42	26406.78	55193.94	31326.21	28141.21	25874.85	46496.81
Palmitoylcarnitine	2488199	3592774	1630388	1147754	2543285	1555314	1223357	1617607	400451.3	756132.7	503467.8	1835836	1718296	2541757	490940.8	573693.2	2513160	2572102	1501521	1549468	3259524	1266328	1213557	1219105	1397533	2834731	2907587	4252050	3728571	1016686	873726.8	2643964	754134.6	569688.6	1206202	1505053	1185608	1559433	977759	342409.6	1161124	675312.3	1089678	1142033	816866.8	93219.65	877767.9	953321.4	1052460	1396900	2241622	691246.8	914698.6	920463.3	2084067	715573.3	1722612	1802707	694775.3	1545941	5085.015	1441401	1031760	1117230	1069020	1646927	1343536	1266433	1497544	926281	2040717	1523810	1304030	2816119	3459.471	4294946	1565498	2069821	2021258	2301384	1102122	2898368	2490732	1084492	2970995	3481766	2989028	1548539	1690790	4897.986	2708480	2089667	2598888	3961945	2682741	1479643
Glycocholate	139956.7	599458	206038	148239.7	327366.6	229918.5	163858.3	74848.06	151898.7	592999.4	679017.9	413493.1	247761.6	134637.6	116049.1	554460.2	104148	750242.8	173829.7	389719.1	44029.56	671601.6	138014.4	864159.3	430309.9	417636.5	227549.1	75188.49	192825.9	79332.84	126833.2	99851.04	201426.3	157527.5	607278.2	241493.7	655006.5	216760.6	116373.2	618981.7	187856.8	372736.6	318783.5	902620.5	159555.4	512902.2	146286.7	63248.23	557507.9	144506	215604.5	153464.1	7656.413	779134.4	356238	266322.9	454339.8	1951186	1958871	626143	144246.1	311751.4	706002.7	237435.4	769640	461913.1	471838.8	236220.3	681025.9	250986.5	488394.8	67979.83	294389.7	127951.1	166376.6	53651.57	365563.4	831675.2	26065.84	116137.7	235872.1	701627.7	575722.9	116770.5	526339.1	275812.7	278963.2	143407.7	252062.1	270177.2	324827.8	437966.9	137607.4	180031	29759.18	114673.3
Taurocholate	632.4989	16765.87	15887.77	16473.66	20175.53	24181.41	31448.73	26056.98	18113.08	12020.35	1453.407	25889.24	24029.16	27077.5	15340.59	1036.318	30713.67	18002.05	27479.93	22102.85	2610.15	21739.06	14709.84	19116.35	53651.53	30677.59	35411.11	19747.7	38522.22	73324.79	21716.81	25662.81	25461.79	21445.33	23780.15	40997.94	31819.43	20683.29	31012.16	25480.4	26254.86	20902.99	27648.52	20657.76	691.3611	17715.06	27249.67	28461.88	19030.76	19212.76	40007.02	31215.97	33910.72	269280.6	63520.06	15835.04	51924.84	34236.28	19484.77	965.709	37034	35053.77	68592.46	90856.73	22537.13	58699.11	97155.95	25080.66	67146.65	61937.53	63214.74	98696.65	95585.41	40702.59	254092.5	72901.62	37812.01	80604.99	52497.86	33595.77	67633.74	68384.85	50850.25	143111.4	76249.27	125689.5	106040.1	107963.3	806.9313	78458.2	117262.7	111577.1	75777.38	123108.5	151887.5	197601.5
Taurochenodeoxycholate	2863.708	1664.536	6048.066	2271.121	4824.684	1313.031	2323.284	5124.473	1432.221	991.1234	1009.606	1724.849	1732.167	1327.963	1822.366	976.1765	872.0391	5037.759	3516.552	4372.804	537.878	9645.308	4241.022	11541.28	4550.659	9181.819	3419.152	1659.037	906.7781	648	801.2	1576.095	1092.016	1062.495	2051.295	6821.402	2426.016	5052.559	5634.763	5172.706	2620.971	16121.38	3048.728	2715.299	4637.993	1716.624	1009.287	4180.539	1310.805	1497.712	4052.687	2256.021	1242.384	894.7329	2365.986	4822.5	2261.7	5040.452	7893.616	4011.885	1160.204	5001.968	2567.844	3656.101	6120.234	12675.62	8043.613	2151.28	8525.411	7135.289	20342.09	3208.241	3025.616	1120.335	993.2432	10392.32	2706.343	994.598	5887.337	2024.35	871.5349	828.4738	1162.78	5781.048	6887.679	1829.683	1360.559	3377.5	1098.816	1163.87	12959.96	2178.462	829.866	21859.62	1330.366	599.386
Glycodeoxycholate	409644	588698.8	560001.2	493574.5	486826.6	1076905	932438.3	247941.4	180321.2	412108.4	1472334	873426.2	1059946	173364	274435.5	1418527	270956.5	570689.9	305587.2	667453.6	152447.8	843567.5	150776.7	938137.3	466118	899460.7	400907.4	328282.2	623308.1	129493.2	262687.8	184980.3	379452.5	430930.6	811095.4	609546.8	517439.9	349697.9	183751.3	591898	346171.6	496243.7	439941.4	950643	209979.7	743041.6	193132.1	226465.3	268004.7	230423.1	461789.5	206953.4	1369	1352753	206485.5	430621.6	476635.7	2631453	1718821	531298.7	130727.4	496424.3	793665.5	250384.7	661306.6	650390.8	1225982	410912.5	754061.1	132999	751249.9	102560.2	384289.4	362076.8	358517	189531	602761.2	818009.7	59419.41	136472.3	302583.6	669827.4	832717.2	128208	589540.9	179003.5	363949.4	127185.6	310046	276095.9	443038	2424495	293272.3	324802.1	54968.61	193314.4
Pentobarbital	14829.71	10983.79	16185.63	3410.747	7039.576	4704.216	7060.234	10565.84	7102.5	6104.215	5271.751	4974.128	15011.54	7250.3	10674.54	10729.59	5459.177	4351.3	9077.648	48702.17	9383.692	14912.07	13075.97	30926.19	14141.85	7925.465	12059.95	7219.15	6346.111	8002.337	3514.856	6462.875	8346.535	3349.584	8200.575	15107.26	7746.23	17084.41	21643.94	15045.95	6319.66	8640.009	3961.959	2849.934	9662.012	5068.11	29565.33	5822.738	4299.487	11281.81	4087.369	7720.916	1723.569	20478.48	3926.082	10960.99	3862.728	11915.38	9331.653	5042.328	3721.163	5401.288	2698.488	9415.276	2117.13	3966.106	3751.135	43659.93	8188.556	10796.73	32936.38	2171.096	2987.203	26022.57	3921.682	3139.12	3593.463	8431.434	2752.855	3013.654	16718.08	4753.656	2697.989	3580.682	4778.076	24580.64	9409.843	3120.535	7079.227	9553.699	11931.89	7491.849	6559.844	11028.59	7214.306	5079.886
Methylenediurea	50069.08	30887.67	33838.58	101208.6	103086.4	66901.66	87788.35	88077.31	74366.16	45773.86	80371.4	57637.7	8616.835	58313.51	18317.59	91169.44	151045.3	111432.3	102116.2	135840.9	88410.95	82018.63	108058.4	76347.93	55858.93	57438.77	41333.93	63042.16	39008.79	121686.1	39009.56	52479.07	149226.7	70153.38	27414.86	47398.22	6198.204	58602.56	89265.84	51469.52	38936.14	9006.313	94250.97	80423.34	95234.19	28678.34	63836.56	39707.1	126600.8	111204.8	151236.4	96519.94	530.8311	20576.38	146379.6	119156.5	29535.29	50135.06	23908.6	44079.02	73403.01	56195.54	72089.7	345680.6	33897.03	28979.62	85267.91	95043.05	34943.46	22381.46	1557.993	126803.1	61995.73	25405.83	39352.6	7161.474	48149.96	97676.35	41780.04	16750.94	129247.7	79919.59	185515.5	131890	54725.86	64952.23	133861.1	37720.87	138429.1	110751.1	126132.5	114612.3	96466.43	34356.95	49444.72	28035.23
N6-Methyl-L-lysine	111970.7	242511.7	305011.1	39863.59	42199.76	72459.39	234018.5	358585.3	67882.4	302867.6	61206.38	55075.88	85885.05	64536.03	52810.41	61956.53	423384.5	162316.6	227508.5	86344.55	339739.2	342516.6	43600.61	70547.29	89741.34	92790.41	104202.6	78656.55	71184.2	47452.14	55252.24	68405.32	135627.6	90444.16	350090.4	54002.45	432020.8	80905.84	63328.11	110698.4	40403.39	84345.15	577464.6	119366	142282.2	49152.06	45595.74	52687.84	74365.61	93985.95	168161.7	58045.53	2652.732	135107	238273.2	355727.1	284726.9	348329.3	135564	69136.35	62765.93	72424.16	51711.42	123088.9	91013.52	98051.59	315605.3	64513.33	113083.1	78865.69	382580.9	252779.9	98055.46	94268.38	147119.5	483989	106425.7	247300.3	276519.5	76892.06	49937.2	73315.46	71204.01	216676.6	80818.34	474235.2	372604	87637.65	63053.23	75190.43	119255.5	82956.78	86827	468384	282055.9	71388.38
2-Oxo-7-methylthioheptanoic acid	840467.8	624044.2	798756.6	1139004	692399.2	728016.6	1310619	856743	652904.5	533411.9	964155.1	745931.9	715672.3	1333937	960760	1328568	1396040	1051625	676879.8	1242967	1092241	800306.5	806377.2	1349741	756487.4	1296694	954395.4	816283.7	1003649	668553.7	887439.8	1053246	1092058	1020054	1137174	781087.9	836458.7	761117.6	257398.9	1318876	815105.5	762708.8	812742.5	596911.5	816203.1	732072.3	910923.3	547614.6	772790.6	1296908	1156367	628006.6	578	834365.3	712945.8	425964.9	945448	808351.2	1000024	639787.3	663924.8	926127.3	1437296	801754.3	1104908	822283.8	924831.9	1045700	958208.3	724842	1469552	1062890	216918.1	850221.4	396678	561316.3	554077.4	750602.2	712587.8	607424.2	615545.3	1065069	1039604	594097.3	603669.8	213744.8	476079.2	575094.2	673223.8	977182.2	954074.4	813840.3	688707.6	639949.3	620072	442254.5
L-Homocitrulline	19239.47	2910.615	26223.88	7482.583	10089.88	4589.565	14571.78	5632.425	3334.604	11321.17	5280.157	5688.164	6626.83	5980.796	15562.38	3556	15426.45	5959.484	1215.159	5657.99	7752.783	5678.904	8433.021	5414.451	4633.041	7721.173	20576.55	13438.85	4886.824	1056.755	5156.393	24947.09	17607.81	5081.591	4567.541	13701.37	10119.58	9826.803	4991.264	4215.789	6149.698	2859	2007.018	12045.96	2830.788	4589.72	1623.254	3379.053	1922.942	48591	47281.49	49581.29	3932.701	10528.55	2799	950.6252	4934.202	2890	1285.685	11895.61	4121.257	10938.99	28577.13	139419.5	13623.58	13899.73	11553.59	28971.85	4379.66	4094.986	203064	5719.443	797.739	5717.809	6588.529	1301.547	4723.931	7612.875	5083.784	9745.555	7052.553	806.1841	14132.56	2890	3995	1800.844	12814.8	7953.212	10738.62	21254.77	1516.183	3142.733	3612.045	17011.53	13207.87	18295.61
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	KEGG ID	HMDB ID	PubChem ID	quantitated m/z	retention times
5-Phosphoribosylamine	C03090			230.043	3.786656
1-3-Bisphosphoglycerate	C00236			266.9691	0.678444
gamma-L-Glutamyl-L-cysteine	C00669			251.0701	0.6824774
L-Homocysteine	C00155			136.0427	0.7070203
beta-L-Arabinose 1-phosphate	C03906			231.0288	0.6562731
5-Guanidino-2-oxopentanoate	C03771			174.0852	0.6927844
Indole-3-acetate	C00954			176.0704	1.887462
N-Methylethanolamine phosphate	C01210			156.0421	0.6706091
Sphingosine 1-phosphate	C06124			380.2552	3.771472
Hydroxybutyrylcarnitine		HMDB13127		248.147	1.749753
Tiglylcarnitine		HMDB02366		244.1542	1.746989
hexanoyl-L-carnitine		HMDB00756		260.1855	1.804009
octenoyl-l-carnitine			70679121	286.201	1.84919
O-Decanoyl-L-carnitine		HMDB00651		316.2477	2.018722
O-Decenoyl-L-carnitine				314.232	1.95477
O-dodecenoyl-carnitine		HMDB13326		342.2637	2.128054
Hexadecenoyl-carnitine		HMDB06317		398.3261	3.794127
Octadecanoyl-L-carnitine		HMDB00848		428.3725	1.937443
Linoleoyl-CoA	C02050	HMDB01064		424.3411	1.873156
Acetylcarnitine	C02571			204.1228	0.6981296
Propionylcarnitine	C03017			218.1385	0.6979925
Butyrylcarnitine	C02862			232.1542	1.691353
Isovalerylcarnitine		HMDB00688		246.1697	0.7253786
Octanoylcarnitine	C02838			288.2166	1.891097
Myristoylcarnitine		HMDB05066		372.3104	3.740146
Palmitoylcarnitine	C02990			400.3412	2.116468
Glycocholate	C01921			466.316	1.942693
Taurocholate	C05122			516.3046	1.863863
Taurochenodeoxycholate	C05465			500.3041	1.913076
Glycodeoxycholate	C05464			450.3203	2.069458
Pentobarbital	C07422			227.1386	1.748524
Methylenediurea	C06381			133.0736	0.683515
N6-Methyl-L-lysine	C02728			161.1284	0.648225
2-Oxo-7-methylthioheptanoic acid	C17220			191.0762	0.625657
L-Homocitrulline	C02427			190.1185	0.6961303
METABOLITES_END
#END