#METABOLOMICS WORKBENCH efahy_20230425_000062 DATATRACK_ID:3959 STUDY_ID:ST002640 ANALYSIS_ID:AN004312 PROJECT_ID:PR001020
VERSION             	1
CREATED_ON             	April 25, 2023, 7:56 am
#PROJECT
PR:PROJECT_TITLE                 	Molecular Transducer of Physical Activity Consortium
PR:PROJECT_SUMMARY               	MoTrPAC is a national research consortium designed to discover and perform
PR:PROJECT_SUMMARY               	preliminary characterization of the range of molecular transducers (the
PR:PROJECT_SUMMARY               	"molecular map") that underlie the effects of physical activity in humans. The
PR:PROJECT_SUMMARY               	program's goal is to study the molecular changes that occur during and after
PR:PROJECT_SUMMARY               	exercise and ultimately to advance the understanding of how physical activity
PR:PROJECT_SUMMARY               	improves and preserves health. Preclinical and clinical studies will examine the
PR:PROJECT_SUMMARY               	systemic effects of endurance and resistance exercise across a range of ages and
PR:PROJECT_SUMMARY               	fitness levels by molecular probing of multiple tissues before and after acute
PR:PROJECT_SUMMARY               	and chronic exercise. This program is the largest targeted NIH investment of
PR:PROJECT_SUMMARY               	funds into the mechanisms of how physical activity improves health and prevents
PR:PROJECT_SUMMARY               	disease. The MoTrPAC program is supported by the NIH Common Fund and is managed
PR:PROJECT_SUMMARY               	by a trans-agency working group representing multiple NIH institutes and
PR:PROJECT_SUMMARY               	centers, led by the NIH Office of Strategic Coordination, National Institute of
PR:PROJECT_SUMMARY               	Arthritis and Musculoskeletal and Skin Diseases, National Institute of Diabetes
PR:PROJECT_SUMMARY               	and Digestive and Kidney Diseases, National Institute on Aging, and National
PR:PROJECT_SUMMARY               	Institute of Biomedical Imaging and Bioengineering. MoTrPAC Steering Committee:
PR:PROJECT_SUMMARY               	Wendy Kohrt, Chair, Russ Tracy, Co-Chair; NIH Program Manager, Concepcion
PR:PROJECT_SUMMARY               	Nierras. Euan Ashley and Matthew Wheeler are the PIs for the Motrpac
PR:PROJECT_SUMMARY               	Bioinformatics / Data Coordination Center.
PR:INSTITUTE                     	MoTrPAC
PR:LAST_NAME                     	Ashley
PR:FIRST_NAME                    	Euan A.
PR:ADDRESS                       	300 Pasteur Dr Rm A265. MC 5319. Stanford CA 94305. USA
PR:EMAIL                         	euan@stanford.edu
PR:PHONE                         	(650) 498-4900
#STUDY
ST:STUDY_TITLE                   	MoTrPAC: Endurance exercise training study in young adult rats, Rat Cortex
ST:STUDY_TITLE                   	Powder - Untargeted HILIC-Positive
ST:STUDY_SUMMARY                 	The goal of the endurance exercise training study in young adult rats (internal
ST:STUDY_SUMMARY                 	code: PASS1B-06) was to perform exercise training studies in adult (6 month)
ST:STUDY_SUMMARY                 	F344 rats, and from these rats collect as many tissues as feasible in order to
ST:STUDY_SUMMARY                 	provide high quality samples for detailed analysis by chemical analysis sites.
ST:STUDY_SUMMARY                 	Tissues were collected from 10-12 rats sedentary control rats concurrent with
ST:STUDY_SUMMARY                 	the collection of the 8-week training groups. The 8-week training group and
ST:STUDY_SUMMARY                 	controls were from the same cohort and same age at euthanasia (either 8). For
ST:STUDY_SUMMARY                 	the older age group, an additional set of controls (n=5-6) were collected with
ST:STUDY_SUMMARY                 	the 1-2 week training group. Rats were either sedentary or underwent an exercise
ST:STUDY_SUMMARY                 	training program. Rats were exercised on the rodent treadmill 5 days per week
ST:STUDY_SUMMARY                 	using a progressive training protocol designed to exercise the rats at
ST:STUDY_SUMMARY                 	approximately 70% of VO2max as outlined in the Table on the next page. Training
ST:STUDY_SUMMARY                 	was performed no earlier than 10:00 am and no later than 5:00 pm over 5
ST:STUDY_SUMMARY                 	consecutive days per week. Training was initiated with the treadmill set at 70%
ST:STUDY_SUMMARY                 	of VO2 max (see tables) and 5 degrees grade for 20 minutes. The duration of
ST:STUDY_SUMMARY                 	exercise was increased by one minute each day until day 31 of training (start of
ST:STUDY_SUMMARY                 	week 7), when a duration of 50 min was reached. Speed and grade of each training
ST:STUDY_SUMMARY                 	session increased in larger increments due to treadmill parameters. The highest
ST:STUDY_SUMMARY                 	intensity and duration of training began on day 31. This intensity was
ST:STUDY_SUMMARY                 	maintained for the final 10 days of the protocol to ensure steady state had been
ST:STUDY_SUMMARY                 	achieved. If any rats were unable to perform at least 4 days of training per
ST:STUDY_SUMMARY                 	week they were removed from the study and euthanized. It is important to note
ST:STUDY_SUMMARY                 	that the starting treadmill speed varied depending on the sex and age of the
ST:STUDY_SUMMARY                 	rat. The initial and maximum speeds were based on VO2max measurements obtained
ST:STUDY_SUMMARY                 	during the pre-training testing of the compliant rats. Rats assigned to the
ST:STUDY_SUMMARY                 	control group followed a schedule similar to the training group. They were
ST:STUDY_SUMMARY                 	placed in one lane on the treadmill for 15 minutes/day, 5 days per week. The
ST:STUDY_SUMMARY                 	treadmill was set at 0 m/min at an incline that corresponded to the incline
ST:STUDY_SUMMARY                 	being used by the training group.
ST:INSTITUTE                     	Broad Institute
ST:DEPARTMENT                    	Metabolomics Platform
ST:LABORATORY                    	Clish
ST:LAST_NAME                     	Clish
ST:FIRST_NAME                    	Clary
ST:ADDRESS                       	415 Main St, Cambridge, MA 02142
ST:EMAIL                         	clary@broadinstitute.org
ST:PHONE                         	(617) 714-7654
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Rattus norvegicus
#SUBJECT_SAMPLE_FACTORS:          	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFA01	Group:QC-DriftCorrection | Timepoint:0 hour | Sex:-	raw_file=0142m_MoTrPAC_PASS1B_HP-PREFA01.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFB01	Group:QC-Pooled | Timepoint:0 hour | Sex:-	raw_file=0142n_MoTrPAC_PASS1B_HP-PREFB01.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_Sed01	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0142o_MoTrPAC_PASS1B_HP-Sed01-COR.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_Sed02	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0142p_MoTrPAC_PASS1B_HP-Sed02-COR.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_IPE01	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0142q_MoTrPAC_PASS1B_HP-IPE01-COR.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_IPE02	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0142r_MoTrPAC_PASS1B_HP-IPE02-COR.raw
SUBJECT_SAMPLE_FACTORS           	BC49E4EF-E2FE-4269-BAF0-461F768BD95D	90217015303	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0143_MoTrPAC_PASS1B_HP-90217015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	0BD282C7-7832-4581-9089-08A32D557034	90218015303	Group:Training | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0144_MoTrPAC_PASS1B_HP-90218015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	955498F4-70A0-4D50-A2BA-619A8FED8FEF	90222015303	Group:Training | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0145_MoTrPAC_PASS1B_HP-90222015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	CFE06932-9314-4BCC-B2D9-73883D5FCDFB	90223015303	Group:Training | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0146_MoTrPAC_PASS1B_HP-90223015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	3719CB62-B551-49BE-94A0-E51DFE13D30D	90225015303	Group:Training | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0147_MoTrPAC_PASS1B_HP-90225015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	F65955CE-E49F-48C7-B861-02A2FDF6F9B8	90227015303	Group:Training | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0148_MoTrPAC_PASS1B_HP-90227015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	0559B193-BED3-4170-B045-10A2B6441CB6	90229015303	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0149_MoTrPAC_PASS1B_HP-90229015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	90CFE5A4-76FE-4458-A2B1-A66F0B60118E	90232015303	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0150_MoTrPAC_PASS1B_HP-90232015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	F0D83B29-8EFA-4CDE-B1AA-2358AC220ECF	90237015303	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0151_MoTrPAC_PASS1B_HP-90237015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	FCE9ABE6-B60B-4934-BAE5-56AF8B11ECEC	90239015303	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0152_MoTrPAC_PASS1B_HP-90239015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	1628FB23-6F66-47D4-8D82-63C87726F0FD	90245015303	Group:Control | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0153_MoTrPAC_PASS1B_HP-90245015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	69FD4884-786D-4F2A-97B1-6174FBD25D60	90248015303	Group:Control | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0154_MoTrPAC_PASS1B_HP-90248015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	0D5071F5-D166-4CF1-BE8B-EB4DF6E04C0E	90251015303	Group:Training | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0155_MoTrPAC_PASS1B_HP-90251015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	07AF7369-F082-4CA7-99D5-D973F4A162C9	90252015303	Group:Control | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0156_MoTrPAC_PASS1B_HP-90252015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	2479BEE5-2A38-4D09-B15B-B1715F561A9F	90254015303	Group:Training | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0157_MoTrPAC_PASS1B_HP-90254015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	0A4A7935-3AF4-463F-84E3-DCF07671509D	90258015303	Group:Training | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0158_MoTrPAC_PASS1B_HP-90258015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	04C84D7E-FC8C-422F-AE4B-CAFADB63407B	90259015303	Group:Training | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0159_MoTrPAC_PASS1B_HP-90259015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	F9BEE1FA-E2DB-4BE4-A79C-99D585D6FD17	90265015303	Group:Control | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0160_MoTrPAC_PASS1B_HP-90265015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	A77AC89A-1D9E-4516-9DA4-2BE99C8126EF	90266015303	Group:Control | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0161_MoTrPAC_PASS1B_HP-90266015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	2B969165-1A52-43AA-8FD9-39AFA62F094F	90267015303	Group:Training | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0162_MoTrPAC_PASS1B_HP-90267015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFA02	Group:QC-DriftCorrection | Timepoint:0 hour | Sex:-	raw_file=0162a_MoTrPAC_PASS1B_HP-PREFA02.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFB02	Group:QC-Pooled | Timepoint:0 hour | Sex:-	raw_file=0162b_MoTrPAC_PASS1B_HP-PREFB02.raw
SUBJECT_SAMPLE_FACTORS           	22D700B9-EDD0-4BC8-8155-EB9C39417F81	90280015303	Group:Training | Timepoint:4 weeks of training | Sex:Male	raw_file=0163_MoTrPAC_PASS1B_HP-90280015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	1CA4210C-3CE6-4A5A-996B-673EBDEB3B81	90281015303	Group:Training | Timepoint:4 weeks of training | Sex:Male	raw_file=0164_MoTrPAC_PASS1B_HP-90281015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	9F3E1040-D409-421E-B635-2572DC20ED89	90283015303	Group:Training | Timepoint:4 weeks of training | Sex:Male	raw_file=0165_MoTrPAC_PASS1B_HP-90283015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	569A9229-04E8-414A-A195-FE9E8F1B66AB	90289015303	Group:Training | Timepoint:4 weeks of training | Sex:Male	raw_file=0166_MoTrPAC_PASS1B_HP-90289015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	E4271AF1-899A-4A65-9D8D-BF18CEE3F1CF	90292015303	Group:Training | Timepoint:4 weeks of training | Sex:Male	raw_file=0167_MoTrPAC_PASS1B_HP-90292015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	2E37478F-525F-4E5E-A882-EE75FD0CFB29	90406015303	Group:Training | Timepoint:4 weeks of training | Sex:Female	raw_file=0168_MoTrPAC_PASS1B_HP-90406015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	A9CE3E3D-31A0-4443-8A7F-8FD831D79248	90410015303	Group:Training | Timepoint:4 weeks of training | Sex:Female	raw_file=0169_MoTrPAC_PASS1B_HP-90410015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	3D5BC47C-BB3D-45A2-8DB8-D7ADCD51997C	90412015303	Group:Training | Timepoint:4 weeks of training | Sex:Female	raw_file=0170_MoTrPAC_PASS1B_HP-90412015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	89D6F615-D17C-4EB9-88EB-A602940FF179	90416015303	Group:Training | Timepoint:4 weeks of training | Sex:Female	raw_file=0171_MoTrPAC_PASS1B_HP-90416015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	FE012DC0-AF32-4C70-A4D4-F042B8BC4EC6	90420015303	Group:Training | Timepoint:4 weeks of training | Sex:Female	raw_file=0172_MoTrPAC_PASS1B_HP-90420015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	6D680EA2-C62B-4A35-8B6E-2ED6A79CB017	90421015303	Group:Training | Timepoint:1 week of training or control time | Sex:Male	raw_file=0173_MoTrPAC_PASS1B_HP-90421015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	53F914B0-FD4F-4340-84A6-48341EAB3798	90422015303	Group:Training | Timepoint:1 week of training or control time | Sex:Male	raw_file=0174_MoTrPAC_PASS1B_HP-90422015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	D350D633-8D95-4783-99F2-BB8294D2EC32	90423015303	Group:Training | Timepoint:1 week of training or control time | Sex:Male	raw_file=0175_MoTrPAC_PASS1B_HP-90423015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	0DBFEB04-1B58-43CF-BAFD-9AA9915B67F6	90426015303	Group:Training | Timepoint:1 week of training or control time | Sex:Male	raw_file=0176_MoTrPAC_PASS1B_HP-90426015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	10E282EB-1DBA-406E-BD5D-81027083A01D	90430015303	Group:Training | Timepoint:1 week of training or control time | Sex:Male	raw_file=0177_MoTrPAC_PASS1B_HP-90430015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	4E974304-21EB-42E8-A729-A7FB6B406E64	90439015303	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=0178_MoTrPAC_PASS1B_HP-90439015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	6527EC12-E7EB-4F17-BF0A-0AC7CD1819A0	90441015303	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=0179_MoTrPAC_PASS1B_HP-90441015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	AEB1611A-F29E-43F8-B9F3-A2BC4F9EB504	90444015303	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=0180_MoTrPAC_PASS1B_HP-90444015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	FDA87A8D-3634-4C42-9A1A-0EA03B58BB01	90449015303	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=0181_MoTrPAC_PASS1B_HP-90449015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	CDCFA3F1-07ED-4737-A36D-15EFEC325AA5	90450015303	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=0182_MoTrPAC_PASS1B_HP-90450015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFA03	Group:QC-DriftCorrection | Timepoint:0 hour | Sex:-	raw_file=0182a_MoTrPAC_PASS1B_HP-PREFA03.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFB03	Group:QC-Pooled | Timepoint:0 hour | Sex:-	raw_file=0182b_MoTrPAC_PASS1B_HP-PREFB03.raw
SUBJECT_SAMPLE_FACTORS           	B73AB139-7210-4498-9CCF-E1DBE6EBA71C	90559015303	Group:Training | Timepoint:1 week of training or control time | Sex:Female	raw_file=0183_MoTrPAC_PASS1B_HP-90559015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	EA5C8932-9325-4DA5-96BB-50CD49CEDD10	90560015303	Group:Training | Timepoint:1 week of training or control time | Sex:Female	raw_file=0184_MoTrPAC_PASS1B_HP-90560015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	0645F621-878C-4C9B-84A6-58862BAA17D9	90564015303	Group:Training | Timepoint:1 week of training or control time | Sex:Female	raw_file=0185_MoTrPAC_PASS1B_HP-90564015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	68083256-8DAA-4185-B446-0CAF600474B5	90567015303	Group:Training | Timepoint:1 week of training or control time | Sex:Female	raw_file=0186_MoTrPAC_PASS1B_HP-90567015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	6A013AA1-4D1E-4B75-B691-6BA22D928E51	90571015303	Group:Training | Timepoint:1 week of training or control time | Sex:Female	raw_file=0187_MoTrPAC_PASS1B_HP-90571015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	B137E81D-A9DE-4E3A-8E2B-AD6C22920B7E	90576015303	Group:Training | Timepoint:2 weeks of training | Sex:Female	raw_file=0188_MoTrPAC_PASS1B_HP-90576015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	DC8B35E8-4AA8-4829-8569-F223D069620C	90578015303	Group:Training | Timepoint:2 weeks of training | Sex:Female	raw_file=0189_MoTrPAC_PASS1B_HP-90578015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	8904857C-2073-4BBA-AC7C-1EC239E5BFF7	90581015303	Group:Training | Timepoint:2 weeks of training | Sex:Female	raw_file=0190_MoTrPAC_PASS1B_HP-90581015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	1F9BD644-303F-43E7-94BE-FF6654306F5E	90585015303	Group:Training | Timepoint:2 weeks of training | Sex:Female	raw_file=0191_MoTrPAC_PASS1B_HP-90585015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	0409BED3-F9FE-4C06-9920-74F5E5CA04A3	90587015303	Group:Training | Timepoint:2 weeks of training | Sex:Female	raw_file=0192_MoTrPAC_PASS1B_HP-90587015303-COR.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_Sed03	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0192a_MoTrPAC_PASS1B_HP-Sed03-COR.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_Sed04	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0192b_MoTrPAC_PASS1B_HP-Sed04-COR.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_IPE03	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0192c_MoTrPAC_PASS1B_HP-IPE03-COR.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_IPE04	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0192d_MoTrPAC_PASS1B_HP-IPE04-COR.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFA04	Group:QC-DriftCorrection | Timepoint:0 hour | Sex:-	raw_file=0192e_MoTrPAC_PASS1B_HP-PREFA04.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFB04	Group:QC-Pooled | Timepoint:0 hour | Sex:-	raw_file=0192f_MoTrPAC_PASS1B_HP-PREFB04.raw
#COLLECTION
CO:SAMPLE_TYPE                   	Cortex
#TREATMENT
TR:TREATMENT_SUMMARY             	-
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Tissue samples (10 mg) were homogenized in 300 µL of 10/67.4/22.4/0.18 (v/v/v/v)
SP:SAMPLEPREP_SUMMARY            	water/acetonitrile/methanol/formic acid containing stable isotope-labeled
SP:SAMPLEPREP_SUMMARY            	internal standards (0.18 ng/µL valine-d8, Isotec; 0.18 ng/µL phenylalanine-d8,
SP:SAMPLEPREP_SUMMARY            	Cambridge Isotope Laboratories) using a TissueLyserII bead mill (20 Hz, 2 X
SP:SAMPLEPREP_SUMMARY            	2min; QIAGEN). The samples were place in a -80?C freezer for one hour and then
SP:SAMPLEPREP_SUMMARY            	centrifuged for 10 min (9000g, 4?C). 100uL of each supernatent was transferred
SP:SAMPLEPREP_SUMMARY            	to a de-activated inserts within an autsampler vial (Waters).
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Extracts (10 µL) were injected onto a 150 x 2.1 mm Atlantis HILIC column
CH:CHROMATOGRAPHY_SUMMARY        	(Waters). The column was eluted isocratically at a flow rate of 250 µL/min with
CH:CHROMATOGRAPHY_SUMMARY        	5% mobile phase A (10 mM ammonium formate and 0.1% formic acid in water) for 1
CH:CHROMATOGRAPHY_SUMMARY        	minute followed by a linear gradient to 40% mobile phase B (acetonitrile with
CH:CHROMATOGRAPHY_SUMMARY        	0.1% formic acid) over 10 minutes
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Shimadzu Nexera X2
CH:COLUMN_NAME                   	Waters Atlantis HILIC (150 x 2.1mm,3um)
CH:SOLVENT_A                     	100% water; 0.1% formic acid; 10 mM ammonium formate
CH:SOLVENT_B                     	100% acetonitrile; 0.1% formic acid
CH:FLOW_GRADIENT                 	The column was eluted isocratically at a flow rate of 250 µL/min with
CH:FLOW_GRADIENT                 	5% mobile phase A for 1 minute followed by a linear gradient to 40% mobile phase B
CH:FLOW_GRADIENT                 	over 10 minutes
CH:FLOW_RATE                     	250 µL/min
CH:COLUMN_TEMPERATURE            	-
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_TYPE               	Orbitrap
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	High resolution, accurate mass data were acquired using a system comprised of a
MS:MS_COMMENTS                   	Shimadzu Nexera X2 U-HPLC (Shimadzu Corp.; Marlborough, MA) coupled to a Q
MS:MS_COMMENTS                   	Exactive hybrid quadrupole orbitrap mass spectrometer (Thermo Fisher Scientific;
MS:MS_COMMENTS                   	Waltham, MA). MS analyses were carried out using electrospray ionization in the
MS:MS_COMMENTS                   	positive ion mode using full scan analysis over 70-800 m/z at 70,000 resolution
MS:MS_COMMENTS                   	and 3 Hz data acquisition rate. Other MS settings were: sheath gas 40, sweep gas
MS:MS_COMMENTS                   	2, spray voltage 3.5 kV, capillary temperature 350°C, S-lens RF 40, heater
MS:MS_COMMENTS                   	temperature 300°C, microscans 1, automatic gain control target 1e6, and maximum
MS:MS_COMMENTS                   	ion time 250 ms. Raw data were processed using TraceFinder software (Thermo
MS:MS_COMMENTS                   	Fisher Scientific; Waltham, MA) and Progenesis QI (Nonlinear Dynamics; Newcastle
MS:MS_COMMENTS                   	upon Tyne, UK). The identities of 202 profiled metabolites were confirmed using
MS:MS_COMMENTS                   	reference standards.
MS:MS_RESULTS_FILE               	ST002640_AN004312_results.txt	UNITS:peak area	Has m/z:Yes	Has RT:Yes	RT units:Minutes
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	peak area
MS_METABOLITE_DATA_START
Samples	QC_PREFA01	QC_PREFB01	QC_Sed01	QC_Sed02	QC_IPE01	QC_IPE02	90217015303	90218015303	90222015303	90223015303	90225015303	90227015303	90229015303	90232015303	90237015303	90239015303	90245015303	90248015303	90251015303	90252015303	90254015303	90258015303	90259015303	90265015303	90266015303	90267015303	QC_PREFA02	QC_PREFB02	90280015303	90281015303	90283015303	90289015303	90292015303	90406015303	90410015303	90412015303	90416015303	90420015303	90421015303	90422015303	90423015303	90426015303	90430015303	90439015303	90441015303	90444015303	90449015303	90450015303	QC_PREFA03	QC_PREFB03	90559015303	90560015303	90564015303	90567015303	90571015303	90576015303	90578015303	90581015303	90585015303	90587015303	QC_Sed03	QC_Sed04	QC_IPE03	QC_IPE04	QC_PREFA04	QC_PREFB04
phenylalanine-d8	805814	831157	830806	836062	829506	813454	827691	811920	830922	792238	829314	710523	812869	761810	816378	833863	866054	863740	841681	841941	803460	816846	846016	759536	821980	825716	805814	801489	798053	799250	801859	803372	729103	845770	795487	874858	840965	791431	844559	789309	806847	734699	802123	810334	782123	844174	796973	862518	805814	818864	740238	717707	823084	843212	797259	858398	783418	734108	823668	861942	845404	873965	899020	903801	805814	814745
valine-d8	512607	523867	549172	554077	554297	538882	588946	552428	556769	545088	551307	481544	531716	512877	500310	519050	564175	549308	527332	528257	510588	513385	500565	478215	497381	511837	512607	519609	499687	495297	535221	510180	480071	508070	495762	543922	526000	479811	504788	500984	496718	471212	497544	496972	463957	522756	489587	505649	512607	509323	450540	459572	484659	531669	471140	517251	481300	442978	514915	548080	545737	543401	562645	570859	512607	510149
1-methyladenosine	180703	181344	188314	187721	212392	214281	82087	197403	172026	194261	244763	216132	221745	213076	147552	156829	165019	197178	175315	173992	182422	154589	139561	185160	165691	160858	180703	183215	151896	179717	201054	148854	207441	208879	189305	162425	207524	193704	172525	179268	215281	190133	203057	211586	150479	178368	181925	175209	180703	169904	145549	189403	142329	212276	150772	188010	166148	164324	234762	174142	171891	175579	260750	269322	180703	178617
1-methylhistamine	74746	72541	66507	66923	68822	68054	28965	88824	73670	81166	60282	76920	78992	68833	42510	59649	51397	96799	65353	111990	91142	48069	50711	69260	82431	84779	74746	76103	43638	52884	89570	46187	100433	92469	94265	60887	69962	81609	52613	69650	88526	54821	92926	103253	44470	96535	71436	86768	74746	72491	58151	63633	67579	105460	59205	72121	85680	100119	136264	81787	65466	64455	80627	80451	74746	77059
1-methylnicotinamide	502467	504080	365769	367916	409085	414225	192345	507638	452987	509036	544351	523385	589116	681866	366863	445459	558879	520069	430496	558392	339020	369714	370374	563562	581578	355388	502467	503672	353510	476407	534141	372870	525807	512033	473404	463270	545661	555511	538452	446669	428242	583902	497511	641168	438638	461433	414526	446428	502467	501171	460475	573711	484738	802453	556484	652696	555022	468546	642436	474853	352238	352223	439007	442605	502467	509066
21-deoxycortisol	35089	37668	77850	81964	153909	141750	1678	54683	44244	17582	53928	30943	30468	15837	11744	49360	41666	59413	27155	14677	15920	10451	11202	9525	18659	39391	35089	35045	39764	50912	38109	37334	51413	79930	18222	59052	28503	17519	86041	81317	116655	32519	79046	57322	26672	44133	75771	82639	35089	33849	4057	2274	17589	60647	28008	36776	9396	4152	64929	1767	65537	69249	218374	213225	35089	32912
2'-deoxyadenosine	49601	52102	72634	69190	63310	66000	18637	57039	64382	52249	73022	58762	61973	50648	75675	48600	51654	59305	70301	65666	43348	59831	39591	49010	44978	45031	49601	51021	39281	46026	52299	44164	43478	49355	38112	39590	60011	34057	55892	50423	58471	45629	47764	50792	54851	40980	50307	43399	49601	51943	54555	39635	36999	47543	35849	52785	41391	43225	44152	46228	63309	65426	74416	72159	49601	49620
2'-deoxycytidine	242596	225432	254736	240521	249451	240843	101283	249368	218831	171396	200499	169816	204483	163861	245907	258607	240423	278819	256375	258235	228822	210361	216537	216690	228187	171786	242596	231002	204161	271400	300661	195040	218018	192592	193915	160895	223880	168599	293091	297124	354420	280447	275163	282757	243351	299708	254423	243092	242596	247707	225864	242606	182823	282506	223620	263852	231760	231501	299484	224763	286900	284927	371484	367534	242596	246894
3-methoxytyramine	72010	72535	69754	70261	73369	72599	65880	101010	31357	151241	85192	117023	118631	62961	53286	101891	64243	72944	82705	147363	132274	73281	48467	47739	51658	63884	72010	73286	36734	61665	93979	38922	78161	52645	117453	65744	48984	54823	70396	90152	133790	53575	108218	37485	51557	78846	91808	48827	72010	71782	54593	44404	30524	37634	39606	39945	49220	99451	40810	66822	53158	55656	85667	83194	72010	70103
3-methylhistidine	487978	496604	522474	531278	599812	576065	218123	604357	423158	540595	508014	474515	854915	462984	505712	524969	352611	454547	363869	361840	405497	293860	255319	293514	319169	255483	487978	486148	523272	532860	790729	455343	618634	349574	309718	316204	363433	282996	641762	692406	647685	541357	606112	717250	498848	601309	578441	654941	487978	489756	343040	451194	316350	440611	330888	389237	335794	345999	370823	330627	534978	530239	767737	774579	487978	487106
4-guanidinobutanoate	197037	212828	239453	240660	270941	300890	59976	286902	206223	204893	318912	241320	231486	201129	200383	145675	180120	246963	248035	207363	225592	182102	180549	223638	176869	152571	197037	224532	160942	234363	242827	178435	216393	218656	183557	172072	306928	180836	196017	183822	332284	205990	202855	273140	161592	203027	192258	207991	197037	219649	181644	204607	185767	315836	202392	228790	224769	182792	285665	175681	176345	178451	312772	310365	197037	175137
5-hydroxytryptophol	nan	nan	nan	486	790	423	nan	486	1762	1990	353	1157	1605	441	1865	1841	1400	2348	2091	1213	1925	1772	1193	456	2783	2278	2571	2591	3539	4003	3328	3490	2924	4092	3822	4052	2966	2999	1883	2204	2547	2034	2260	2202	1243	3317	2376	1694	2571	2284	2313	2250	2974	2699	2261	4756	2528	1315	2141	1495	2979	2775	2594	3279	2571	2370
5-methylcytidine	48068	42543	43465	40525	41586	40573	12970	43631	34838	30940	37776	32505	29974	27102	46911	53627	54704	66947	61798	53626	49296	47667	49382	53906	44252	44423	48068	49531	46094	53307	54449	42644	49562	46793	41270	39065	57432	41008	59640	46713	64583	53838	49166	63356	39700	50907	49990	47462	48068	46326	39945	46657	33395	63931	38986	61239	42261	47640	65824	44420	55628	52507	78505	77296	48068	49323
5-methylcytosine	16483	16343	7813	7665	7175	6470	5161	13485	14476	14384	12386	14283	5524	8024	7792	7032	16836	17612	23600	18725	23284	22256	22137	20678	22818	26024	16483	16263	16270	14355	10356	12610	10634	22726	19949	20240	24468	20846	10793	8714	9803	9161	10195	8281	9119	8744	9792	6882	16483	17280	21278	21953	20929	25096	22166	23236	22393	20747	25824	18404	5916	7426	8317	7451	16483	15358
7-methylguanine	34159	33518	37195	35296	40713	39907	10543	33751	29413	28264	29357	26649	31108	25251	37522	37997	37769	44363	43413	40582	39161	33532	30805	32218	32188	32278	34159	32960	26878	33123	36395	28077	33024	33933	27308	27644	37850	29531	35631	32700	43761	40499	32453	42616	26876	34265	34905	34073	34159	35886	28711	32389	26114	45064	30749	41209	30289	35587	43205	29390	32877	36078	56368	53079	34159	34912
acetylcholine	5764875	5688419	3001296	2962308	2957226	2972287	1513931	5782072	4056238	5556500	5069513	6143021	8463947	7531762	3325377	4288938	4526704	6680097	5917042	6145392	7415971	5299308	4230772	3770408	3868529	3855041	5764875	5690158	4390290	5189017	7865829	4601910	7554664	5815700	5342405	5064826	4418386	5080599	4036500	4271874	7541309	8926041	7972118	8520540	5666297	6861686	6752775	5881311	5764875	5726236	3122242	7009987	5920628	10642413	3655588	5870234	5153461	5922893	6191360	4415619	3038859	2997855	3518879	3430470	5764875	5861437
acisoga	182	185	373	175	214	446	22	120	26	nan	262	45	40	113	299	71	85	265	149	291	265	376	110	nan	183	123	182	328	nan	144	208	252	nan	324	214	107	111	257	284	47	575	154	296	389	219	168	351	489	182	328	283	nan	526	695	371	191	167	nan	360	214	228	238	334	435	182	94
adenosine	82787038	79120221	91218670	89814600	90023260	89603695	47257840	83975870	85555895	72717923	89722338	80119746	85187044	78978971	105208891	81375901	80905380	94562484	104522004	94964047	82453021	92365751	75365359	86188999	81221065	81172326	82787038	82394857	67525915	79129167	82015976	78152148	78936577	81853524	77617992	75828641	89106655	73311042	85132741	85191861	89392404	81704078	83411252	78407597	81576633	72307447	80583606	78286358	82787038	82706148	66930147	74494945	62907088	77248190	67995894	85018747	70666455	82676132	77911929	79022290	89386750	88860750	109801393	109629354	82787038	81901831
ADMA	9291820	9768076	10093560	9887601	11115955	11357328	2826422	9381442	8333496	8537169	10372513	10064705	15856198	9100552	8099375	7039885	8666726	9487044	8085821	8582518	8225203	9754123	6786715	8289679	9904673	6456072	9291820	9607746	6778104	9289335	12313024	7333740	9276951	8467293	7228195	9577883	12393770	7410705	8490844	7187187	9554596	7884881	7984164	10034927	6041736	8315785	7548747	7587358	9291820	9153425	6952766	8468949	6936560	10197935	6687899	8685619	7884586	7532368	8513688	6879694	8618915	8579468	12949629	13151666	9291820	9254434
agmatine	310073	341592	332377	339109	342591	360953	55479	228783	240886	217763	289807	313375	213312	215924	336613	297452	269563	253173	307943	264748	313031	265073	357876	356220	367290	323401	310073	374185	439884	1352964	328776	404128	224700	205194	231668	192699	311623	229432	248477	352574	293999	250358	275893	287408	221244	259809	340345	270291	310073	320673	351765	268018	648065	320650	256358	370287	263536	715258	349219	298228	290945	292404	366975	410552	310073	293184
ala-ala	19664	20924	17726	18069	17506	19759	5765	17385	17700	17180	19074	21653	14267	14680	15089	13586	16526	19439	18607	18013	19046	20420	24365	22612	23455	23195	19664	21084	25979	26473	20999	22256	20858	17901	17987	17247	20096	20108	16125	13543	21146	20683	17713	21388	16124	17739	21704	18718	19664	20078	18895	18434	33089	20975	18683	23652	24918	19250	19245	18267	17730	16911	18396	19850	19664	18048
alanine	524335	537556	546443	552696	600173	590777	270579	656007	575180	595905	676275	690433	632312	596622	439496	435423	476355	491964	551233	546918	521119	473885	426577	506478	445166	478223	524335	532279	458731	506877	621786	445264	611880	550103	510244	509854	618220	484669	542215	524536	597387	549820	541313	583350	431611	477720	494871	493440	524335	527507	568901	493013	410296	573633	448548	622952	524150	474966	518817	445140	523971	524766	680949	666368	524335	536705
allantoin	5836	6338	7984	7975	10421	9762	2578	7095	6306	4774	6761	5776	7714	5361	5331	5635	6117	6604	6868	6864	6357	6033	5489	5563	6225	5283	5836	5411	4954	6997	6520	5252	6227	6995	5729	5074	6414	4961	6167	6852	7234	5978	5288	6575	5004	5216	5209	6032	5836	5802	5786	5575	5967	7480	5475	7664	7118	5588	6210	5219	6933	7870	10613	11284	5836	5893
alpha-glycerophosphocholine	73458789	73679089	73131865	74519977	79191754	78197316	28390335	77011080	71363994	76902952	84938883	93109427	73625340	75629953	62996176	70495449	62547636	70812636	69374944	74758833	76193807	62291661	67701458	76208549	66521782	65292190	73458789	74405856	70580539	77491477	83103511	70963335	82218628	79585532	67143009	67134788	78942570	72009876	71323695	63880962	84303370	89844790	77027560	83485949	64326545	67203450	78696667	74416612	73458789	72936101	62558979	79168018	68155854	86136029	65084405	76772435	69731977	69515409	85582415	64073922	69246690	69339290	84490312	83947980	73458789	71472782
alpha-hydroxymetoprolol	360133	345822	nan	nan	9133	5633	146541	439315	485039	711970	16310	795862	330437	581089	6955	513612	23327	175008	359123	540291	236150	446926	374544	158428	163324	609777	360133	398578	537528	341393	428527	378167	801928	246405	227273	380402	230571	595150	195910	208978	381111	1677292	226706	312472	167676	103864	339023	602741	360133	326893	103523	500568	34199	102684	146399	722807	98429	151874	254196	480773	9359	13073	10764	10677	360133	349872
anserine	25051	29433	28124	25592	26317	23816	12921	17094	134910	21051	24657	39464	161132	13750	30639	24060	15534	14164	6464	19072	25235	25621	7646	12730	18055	8546	25051	22821	20488	26665	23140	64121	52870	26368	6764	18086	31922	17343	11951	16057	12614	9061	16062	16146	27079	23716	14089	21430	25051	25290	11231	10558	12577	10660	11783	15263	14266	12210	8743	13209	21951	20463	36929	40072	25051	27275
arachidoyl ethanolamide	16308	20912	30029	26243	16498	9279	15092	11767	25513	9901	116529	1241	1453	52090	72768	20731	108446	28711	12792	43639	13907	10787	15901	nan	8630	9359	16308	15017	19703	19039	14198	25025	6105	14177	8857	16286	9038	18053	15453	9157	13955	7837	9740	18790	8333	23090	15328	15068	16308	15649	nan	3529	75513	8216	6087	11680	2647	1244	13188	6222	16871	18322	23395	23448	16308	16469
arginine	3845713	3914553	4274575	4216469	4597561	4626115	1622063	4114518	3934842	3752801	4513874	4275831	4110182	3897129	3733097	3735916	3291415	3763288	4166207	3811034	4188665	3802479	3699898	4159871	3399361	3565713	3845713	3888929	3578756	4252469	4080389	3472519	3845491	3700933	3464285	3672627	4216977	3729431	3731396	3509159	4392952	3875713	3702026	4122138	3133033	3609551	3920269	3814282	3845713	3743053	3093663	3763145	2839408	4359481	3350073	3741512	3416133	3564554	4118219	3367708	3925662	4010922	5482655	5365575	3845713	3921081
argininosuccinate	213702	200263	259191	249174	287868	293361	80613	195171	211639	184978	244009	211174	234157	190226	235792	170946	242900	211301	246995	196871	233781	257461	221239	213639	194913	229794	213702	244013	184313	263259	188426	163709	242797	222617	190837	234078	253662	228124	256288	223088	248861	190625	187678	257723	172509	189223	213119	246646	213702	206887	184175	185983	174703	285587	218567	222773	201591	204763	262037	188373	223105	251914	393445	346606	213702	221363
asparagine	152531	148070	153878	154259	166820	173803	71275	161777	150200	147227	175602	172264	166900	159921	132160	132470	143708	160092	146567	156655	152352	141901	127430	156103	145204	141166	152531	153373	136313	154994	183175	138051	178117	163365	147759	150919	179867	151785	150054	153786	177763	172276	159681	182217	141437	146138	157551	159525	152531	157390	135391	157179	138406	187835	139220	169567	148087	137747	169852	134303	152748	155923	201702	200604	152531	154780
aspartate	1441978	1393362	1683980	1677510	1530996	1543386	736324	1620338	1709767	1182921	1787491	1529869	1440085	1613756	1326747	1103994	1367536	1570865	1455454	1368889	1304446	1299975	1206163	1489822	1426503	1436619	1441978	1414937	1357766	1407676	1485904	1402114	1514008	1439970	1302182	1329823	1587765	1370793	1460566	1301722	1533732	1588557	1317120	1756627	1178723	1300062	1408107	1534482	1441978	1458732	1259534	1403379	1305202	1885935	1427236	1708057	1441252	1322636	1713606	1390477	1627960	1625513	1787337	1780892	1441978	1459782
beta-alanine	36359863	37213158	32673056	31818493	34070635	35344015	19086159	49269314	35661929	37030007	41635685	42503538	46700788	36228924	30155251	28460876	30226393	35059976	38186826	37790632	45592051	34142119	27112116	32555516	31265505	30930533	36359863	36163384	30248374	37920632	45379188	33810341	39854437	34868927	32453397	37009584	39524574	36181705	32908904	32180617	40471741	39658785	35114350	41949193	28966178	32786384	44030612	37046015	36359863	36931095	34299035	33856856	30563928	51368691	32866364	39216206	34108787	35726646	47762151	27130561	30169635	29356503	36763195	37564734	36359863	36277418
beta-guanidinopropionate	54964	58406	37830	39067	38969	38523	25423	52653	51538	61975	39163	52736	53199	39794	53697	60931	68424	70403	71899	67437	73737	67528	54619	49541	56935	52021	54964	52135	42597	49981	52984	55254	42137	52334	47195	57701	51474	48185	48026	51957	46838	39981	43702	48362	51506	59244	48369	42312	54964	54556	60729	50074	57976	54119	59846	47153	55317	55975	61259	59834	35378	36205	33477	34591	54964	53728
betaine	5079416	5039555	5501679	5440732	5512410	5510355	2954253	5081819	5241420	5222577	5609334	5655794	5479618	4854414	4276557	4350560	4455224	4799772	5393833	4960422	5476452	5581841	4811107	4845707	4758151	5238098	5079416	5163124	4136763	4727575	5071073	4500898	5457699	5998856	4946310	5380275	6100693	5101074	4576695	4528234	5740306	5215786	5072227	5502780	4309809	5664446	4856010	4775755	5079416	5122646	4350625	5257652	4804660	6273721	4799109	5591733	5224181	5186214	6088716	4339081	5253173	5304607	6006616	6026027	5079416	5120868
biliverdin	1359490	2235108	16059915	20846843	11844835	14120561	3472063	8791398	14717489	8988814	5513458	10973723	12947757	8834501	696313	935383	392020	1158543	1286957	856920	999249	1143768	811239	704043	1337122	1572725	1359490	1483851	1873965	2335137	2120264	1947277	1428473	2244835	1789110	2220932	2184199	1409892	1506510	1671008	2037916	1190002	1734882	1651845	1570647	1784939	1207834	1336018	1359490	1456845	652167	905476	943853	2058938	1333686	2644487	1621882	610071	1366954	913679	2584369	2427348	2819837	3149846	1359490	1241418
butyrobetaine	5269028	5359248	5258762	5220847	5692538	5694228	1757736	6150318	5542403	5264193	6547533	6260016	5437167	5816698	4477183	4458437	4409385	5103003	5767368	5136272	5278010	4806201	4641673	5379041	4751637	4900215	5269028	5273371	4898217	5407454	5358494	4621511	5646510	5799073	5117655	4607700	6216676	5340675	5230338	4869333	6076308	5606816	5135214	6258109	4258384	4877993	5239072	5352664	5269028	5306709	4759055	5404883	4567022	6103921	4649177	5877088	4958544	4974907	6005229	4788820	4748836	4808672	6291611	6219067	5269028	5218732
N-acetylgalactosamine	18357	18117	17185	16735	19418	19204	10104	20377	18364	17558	22963	24424	22840	22725	12702	14572	17426	15941	18762	18897	17055	14663	15099	19149	16483	16921	18357	18238	16961	18148	20577	17027	21463	20099	18384	16605	23995	18848	17274	17201	19872	20405	18638	22059	14392	18033	19055	18661	18357	18361	18496	18860	14426	22963	16362	24440	20622	19460	21876	16963	18677	19512	22629	23735	18357	20454
carnitine	24893771	25146636	28099876	27932496	29867386	30195613	10981001	29511147	26277693	28187989	33189184	32074973	26914237	27951454	27958742	22827730	17969231	21043251	20972996	21624480	21734074	21411647	17914267	22536400	21027951	19036420	24893771	25293810	25354102	26932526	36087989	27702948	31601654	25723532	19834238	21057581	28223617	22495287	27001102	26099793	28141727	32801834	28779487	33893920	22897550	26626600	28107186	28798994	24893771	25230184	22801529	22325512	19312689	27171345	18597907	21095352	17414834	19738524	25040254	17985232	25895985	26414853	33913323	33097490	24893771	24664013
C2 carnitine	28836886	28951550	29616099	29582125	32607146	33238744	11816145	33775063	31067966	33433537	34780341	36788537	34532854	36075895	22111208	29152279	21283322	24869397	26606847	27456551	28039677	19794595	21824756	24773738	21070522	20323443	28836886	29066413	28390794	33853757	43185540	32749450	37554349	20765831	22202638	22794630	26429766	24116021	31909022	28638303	36004483	37877398	32777208	39680910	29273067	33387221	34576233	33612909	28836886	28501710	13885688	26473227	22684765	31753422	18854892	27976587	24539472	25508994	29788249	23657269	28229060	27995116	34968312	34899115	28836886	29161432
C3 carnitine	627142	610064	591762	594438	686347	680893	409061	780178	737157	769296	611331	828083	830631	865505	381079	699712	567354	537100	719902	576083	679597	487886	494243	449498	376530	482483	627142	634197	615675	750053	812801	724532	756395	351903	563786	521803	451255	474174	771656	765018	989018	815700	784437	841764	690551	771648	705376	745115	627142	651592	129770	578890	532061	657773	376758	743721	433155	569270	631885	539594	594132	600499	683302	706386	627142	630828
C3-DC carnitine	419938	421175	451869	442936	471489	492682	198024	441070	402004	392424	463513	453341	478800	468652	459226	446434	374471	376481	433737	415857	406679	318143	343223	392104	373053	322062	419938	419253	404940	455522	519928	437852	536822	354821	321870	340165	435097	374694	484463	418332	540605	500713	436570	526876	383426	467993	463456	508170	419938	388858	325433	402755	332435	458879	303737	352598	323805	335357	384545	306723	388902	415950	523928	543613	419938	380984
C3-DC-CH3 carnitine	76729	77873	121360	120434	129204	130302	15967	89531	87857	86427	134779	107040	94433	103663	77081	71255	65615	69522	66459	64792	65757	55142	37802	60588	47831	47180	76729	78366	68298	64732	139055	70392	110593	60815	47739	56659	83925	67914	83454	77044	107702	137406	95183	134401	56454	82250	99363	87032	76729	78641	47597	63178	51023	119719	42831	74176	65203	45269	91323	49264	126978	129593	173635	173841	76729	77862
C4 carnitine	1285900	1335867	1632217	1631667	1870065	1913606	435728	1429806	1266604	1339478	1432443	1479783	1477467	1413578	823249	1423980	1026143	1172796	1326544	1244752	1292274	933515	1085695	1036859	1051137	940725	1285900	1291738	1337865	1797649	1650961	1527982	1751083	922021	1077273	1159610	1086855	1116451	1372791	1221603	1930493	1658439	1444865	1823917	1338599	1556223	1528579	1434575	1285900	1247423	332501	1236896	1209821	1454828	950833	1155226	889838	1353571	1522836	1182493	1492937	1477656	1890756	1940096	1285900	1309195
C4-OH carnitine	597547	594399	788512	801656	848187	878147	351115	814173	650228	600215	775507	729886	750009	754785	467536	670964	620125	473930	737073	661945	640224	458200	416389	578043	448667	426417	597547	618971	484359	613977	712747	600061	681556	498735	528144	462967	629564	449204	714851	680123	863188	661148	587469	690171	579034	607047	597965	638547	597547	597805	523033	468172	411224	516526	405200	726658	518572	524539	538901	482549	738305	753374	958887	942351	597547	587138
C5 carnitine	325662	319005	532003	523833	792895	782423	112679	345243	274721	374641	406809	367224	446679	350593	270101	377605	244186	268301	313180	331321	314290	243113	227008	264314	309739	229133	325662	329447	351113	461427	447933	418187	367009	307220	253091	251667	327103	266929	335112	333924	456759	424649	353929	486589	316153	451308	388283	394754	325662	331355	169684	247465	306132	368070	196453	348655	255610	319040	393044	282230	463202	457333	880690	886074	325662	329494
C5:1 carnitine	5265	5483	6679	7368	9888	8484	3132	5995	5431	4971	5792	5354	6455	6453	4634	5743	5601	4327	5385	6600	5892	4232	3837	4798	5142	3654	5265	5862	5868	5914	7358	7326	6500	6154	4312	4324	4967	4641	5093	4883	4776	6930	4331	6167	4417	5199	6932	4817	5265	4672	3601	3870	4075	5057	2864	5426	3789	4876	6675	4729	6769	7371	10921	10932	5265	5487
C5-DC carnitine	25356	24438	49529	44995	53358	47393	9877	24933	25957	25740	35916	35444	31453	33488	22600	33023	27872	25512	26230	26517	24791	19548	25505	27404	34361	19965	25356	30202	33936	35709	36880	31137	41568	26628	20141	20004	34620	27996	33520	28104	29875	31723	32334	34925	31652	30952	32890	38391	25356	29482	25233	25673	21503	30046	15936	26450	23419	17266	15601	16899	37337	39701	52980	48594	25356	23011
C6 carnitine	16233	19917	17101	18804	22390	24564	6447	18165	15261	22246	16061	22254	19057	20966	7811	16017	13997	19554	20106	17914	20201	16173	10023	11060	13883	10596	16233	20699	17162	22948	24755	21101	25157	5417	13981	19331	10675	15276	16503	15823	25645	22235	19922	22593	18546	19761	18152	18722	16233	14523	1413	16327	14967	18632	15634	12510	10726	14968	19055	11635	15822	14293	21135	19322	16233	16214
C7 carnitine	440643	437029	484148	495293	514227	493998	287417	343247	370708	330283	398101	443614	408596	359634	347117	430558	504391	459706	550282	505177	458092	343080	364593	195044	400954	267956	440643	408472	365080	578633	514249	469922	442348	285497	394061	409772	414363	431177	588031	496938	680226	439734	517307	555206	444853	516964	528521	477380	440643	420275	133875	236736	511180	550221	407154	483059	343159	374528	600308	422401	517328	486030	661725	689171	440643	400116
C8 carnitine	24337	25701	36838	35568	42227	40162	10581	27849	24535	27491	33434	26418	29106	27439	14325	28125	20338	22523	27704	29472	23248	11483	17652	21539	20180	13857	24337	24228	23963	31904	34056	27151	30964	12686	18415	17971	25557	19405	30426	24437	38857	29938	29110	37366	30364	37222	30386	28455	24337	24685	10096	20837	23681	26586	20133	20376	20163	23409	28238	21374	32538	32978	46935	46251	24337	27274
C10 carnitine	54863	52168	63515	64639	74815	77057	15904	67483	52205	64444	70420	59299	62963	58993	39322	63166	35823	44311	62462	65066	56998	30617	40572	46162	44089	32660	54863	54913	58785	71044	66974	61951	69633	48809	35166	40090	57420	49139	66372	49557	72963	74851	58445	85550	58274	67180	73861	74930	54863	53833	33146	45707	47599	50473	34754	46938	40376	49378	56269	44921	55166	55862	88632	87506	54863	56106
C12 carnitine	382613	379550	413331	395335	441678	438290	108682	396343	346242	428876	436017	368387	402627	358328	403465	442615	281564	390566	412571	465191	423917	292607	390335	371699	314765	259032	382613	377372	416186	426850	417637	380539	455278	414093	266151	309196	430978	366475	434213	344015	458841	492056	369216	529362	358742	427525	476556	495313	382613	374947	278950	387527	328489	401128	274953	357496	328831	371092	369204	330199	294182	299034	513545	500850	382613	380418
C12:1 carnitine	34506	33506	35318	33413	36873	37698	8124	35853	29338	36060	38717	30911	37073	34623	31359	37859	26410	34102	35604	45271	36812	20672	32149	26685	29799	19669	34506	31821	37295	36639	38142	34831	38066	34263	21956	28156	38815	33216	44110	31866	42674	46439	33942	48909	33591	41916	45014	45443	34506	34405	21292	34063	36376	35951	23804	33830	29338	32980	37153	29508	26669	25446	44593	44326	34506	33383
C14 carnitine	1724711	1778953	1900959	1801424	2158850	2113397	519509	1937863	1776423	2037321	2032564	1720024	1785884	1501460	1897154	2095751	1246025	1734754	1908954	1898488	2029142	1424524	1843274	1596416	1405162	1276330	1724711	1665486	1923784	2033533	1773784	1747054	1903304	1803629	1142655	1352618	1896850	1598862	1818998	1527810	1971729	2065199	1556234	2238653	1534427	1814254	2196428	2158104	1724711	1735718	1213919	1618876	1510821	1728421	1255689	1586613	1434134	1713571	1790955	1564777	1414600	1461978	2530945	2546874	1724711	1740885
C14:1 carnitine	486370	499336	514593	493828	609685	596636	151426	472296	420924	484558	543323	405795	508026	435069	555124	603312	355433	499167	497904	634121	512282	346481	527611	446738	406621	291446	486370	470326	542793	511287	504397	478189	511421	526919	305252	366741	555061	458494	563788	457203	599466	614289	463388	675540	466175	544986	627526	643470	486370	490247	338670	524369	491737	505708	348618	470353	427734	481352	508392	481572	407958	419188	729883	740669	486370	498566
C14:2 carnitine	30797	29831	34529	34991	45101	42666	10918	32436	26599	30489	31817	21805	35152	30021	23520	30926	22555	29697	32403	38880	32809	17035	22703	22644	28235	18365	30797	30623	31425	32729	40931	31876	33778	27430	21790	23042	32194	26964	38563	29429	42162	39116	36263	48381	30482	39521	40417	43549	30797	33672	18176	28866	32261	35900	24047	28558	24315	28745	33815	25792	29998	31878	56286	56840	30797	31831
C16 carnitine	2967215	2934918	2876227	2847155	3169833	3189283	1222354	4152760	3056152	4391343	3510672	3539389	2980653	2366090	3220376	3768630	2057684	2336474	3237543	2730641	4197596	2312694	2423571	2536677	2244418	2466968	2967215	2954182	3614623	4655412	3183984	3378685	3836824	2979005	2133225	2594512	2775437	2835688	2700533	2472584	3295680	3400452	2472546	3842906	2644345	3196787	4413551	3356931	2967215	2949844	1928149	2350555	2538100	2578549	2036481	2382453	2229213	3043139	3380071	2614742	2153566	2105021	3407344	3384198	2967215	3037556
C16-OH carnitine	10371	9535	10422	11759	12758	12300	1525	12646	8370	9448	13716	9107	9908	9818	11745	9954	7554	9714	14681	11058	10312	7648	5846	9774	11082	6851	10371	11123	9436	16457	12784	10338	13065	7908	8481	7277	12465	8445	12748	10041	12863	13091	11812	18934	12355	15422	15586	15619	10371	13453	19287	7482	9395	10284	8808	14232	24384	8493	12061	8087	10845	10538	18262	15012	10371	9711
C18 carnitine	553394	538753	563291	575688	606707	593354	272142	590211	465201	592668	592084	539968	589716	514753	483802	565943	451344	436594	555206	547089	543356	435754	440720	522608	486579	383332	553394	532831	477653	572248	558671	546238	513076	439164	482301	442052	509661	419001	550453	526098	607179	518026	497268	555379	527148	575921	603743	543671	553394	555412	893201	464681	479674	499627	479753	695660	1094233	653003	538668	572248	526093	522458	602438	610465	553394	556869
C18:1 carnitine	1488951	1509065	1444944	1428811	1563689	1535004	724971	1840091	1487624	1993966	1629114	1575985	1513485	1233712	1578977	1897114	1024730	1245567	1597744	1514141	1914139	1161480	1288205	1331636	1232094	1130515	1488951	1427233	1633334	2011076	1433348	1569473	1654002	1372346	1100494	1247166	1295457	1294650	1331300	1271568	1683860	1611302	1248673	1809474	1414065	1621011	2082799	1693245	1488951	1523171	1116527	1211161	1382780	1226055	1154164	1351812	1481044	1628181	1555425	1497424	1168581	1129876	1580849	1613880	1488951	1495666
C18:1-OH carnitine	20376	20647	25213	25639	27835	28273	5078	25098	17860	19180	29041	16116	19483	15849	21009	24216	17771	15912	24768	25049	19030	12129	11169	17737	17425	11889	20376	20708	15799	24323	24031	19294	21046	14870	18979	12737	22171	14530	21771	17017	20717	16759	17112	22772	19450	21888	23003	19819	20376	19243	34050	5650	13823	13933	11527	31803	53000	14443	21913	16098	21952	24421	38243	38479	20376	20655
C18:2 carnitine	62366	48708	58564	59921	92408	109298	23444	64672	49039	62136	54363	50739	50097	58336	45768	70111	45382	70293	67729	67020	73650	20127	26562	50851	72264	45767	62366	64252	93265	115172	113674	88509	87728	55874	46092	41762	61737	73697	63760	55180	76250	76809	77346	123015	63748	90468	92256	87900	62366	67327	26138	58830	68262	76704	64993	56699	61503	48865	66510	38970	59938	61468	105167	103028	62366	52028
C20 carnitine	6979	8697	8254	7733	6512	12545	14338	8624	2116	9386	10012	5240	10898	5240	8907	6925	10364	988	7255	9190	8274	4377	6407	6522	5532	1924	6979	8263	9413	8947	7521	4793	2243	6504	9285	9292	4347	5023	6766	12942	10377	2886	4896	6831	8806	3422	7748	6030	6979	3509	17264	2443	5541	4709	2137	14463	15580	7458	5052	8520	14283	10975	13137	17314	6979	9445
C20:4 carnitine	207540	202459	323242	322737	338609	317853	161366	198918	130162	207843	254718	213366	212197	207487	250823	232819	172880	141767	186053	239582	174139	149002	142741	201695	208649	123734	207540	206615	199893	209237	279550	209905	183943	184596	200634	135183	213253	147241	207919	185534	198286	177971	150206	188355	188125	211551	184854	205225	207540	184320	365460	122738	165134	124053	141178	215672	377471	236600	170307	231949	312609	302215	342699	330647	207540	201782
cadaverine	20381	20743	13	58	19	nan	5770	9675	8206	13397	22525	8806	7195	13988	16938	19906	16510	6811	30506	32255	19189	10516	30616	36173	10644	36008	20381	20359	49284	31086	38008	9891	27319	37071	29420	10565	21596	27121	27910	29060	38494	55764	21400	13290	13954	7956	11188	20438	20381	19986	5838	37639	14113	7986	8546	28497	10901	11494	15246	10782	31	30	nan	nan	20381	19927
carnosine	273291	281552	188525	183858	201881	196098	76718	161901	165132	204803	172811	214862	7329820	182742	219933	193369	340089	198183	141853	178573	156632	393871	154080	199401	504002	112104	273291	272585	122135	160879	158075	160193	173159	156902	147204	485761	400830	164331	204654	142616	182332	152771	145367	193610	138312	272100	169752	180157	273291	273011	118726	184946	140106	166249	129080	156812	146858	154457	132782	130097	160367	162326	234339	234488	273291	269251
C-glycosyltryptophan	52092	50406	50258	51955	53576	50853	17865	51757	53237	47709	58765	53866	50285	50299	39878	41258	44382	56786	58948	52464	55408	53466	50520	48286	48991	46930	52092	51369	46085	53183	51746	45101	58594	61691	49417	50762	67013	56899	51053	51559	61240	49142	55053	63809	45536	50544	53319	54651	52092	50941	43997	50569	44896	69243	45630	54857	51367	41813	59864	45959	49253	48491	66490	66434	52092	50933
choline	8854606	8769106	12064184	12084203	12793997	12610681	5165349	9460918	8620695	9956116	11316855	11632108	10083105	8232337	13886221	8116611	7754319	7910814	9150992	11138558	8450860	10513035	7001817	7922990	8838185	8140078	8854606	8847066	7078566	8600118	9949726	7867416	9068024	10941232	8451464	8261644	10800971	8129858	9089486	8759446	9228501	8520935	7997078	7205329	6849781	7722023	8244322	8382926	8854606	8844849	9423879	7055214	6602227	8562531	7722445	8649716	8227203	7885033	7566060	8628142	10934908	11174314	14597573	14744772	8854606	8895578
cotinine N-oxide	982	1323	841	826	804	1232	338	1574	871	742	1086	1030	791	953	259	600	671	1503	992	670	1246	952	876	890	614	445	982	1101	874	995	1213	777	911	1221	597	658	806	384	6299	4978	6566	6791	5794	6877	3289	2008	3524	5517	982	4427	1724	2404	3098	7065	4587	2795	3269	889	1277	505	417	690	932	947	982	701
creatine	82020929	82907599	84250113	85651319	88209058	88484287	50145981	86456103	82958825	79536419	90864483	85432095	84470237	86461046	71871245	75459801	77162766	80763648	82806904	79316547	81316623	75903237	76160936	84058203	77529732	76789883	82020929	81288372	78876449	80595100	84366603	77060330	85118964	81496939	78621794	76259110	87126423	81584370	80374180	76163061	86914424	84543695	81494260	89643955	74457150	78121853	80940580	83052828	82020929	81836436	75134985	83528821	76169824	89547452	76780062	85166258	78621047	80403292	86675636	78186452	80652208	81311132	91489976	89995910	82020929	79966147
creatinine	1146748	1247313	1555656	1561046	1776689	1758028	879206	1576955	1783976	1648289	1835014	1852125	1823465	1829046	815650	811768	825889	1069321	1058727	996190	1040793	960055	929616	1046640	996878	1002384	1146748	1218373	1072448	1144132	1258902	1151488	1312696	1361413	1343700	1353666	1704065	1269446	918405	880791	1040061	1061315	1051069	1231014	1020309	1178710	1034539	1071231	1146748	1132604	982684	1117982	1078411	1343523	1102896	1369949	1330160	923215	1029220	930280	1173781	1148539	1454602	1431612	1146748	1163174
cyclohexylamine	697300	680303	201416	198307	285438	273218	137006	418605	632067	387060	139845	976452	301750	923667	167158	812047	98349	335794	671994	351207	524084	942235	328811	751342	502384	1149584	697300	715118	1189775	465955	226688	658525	979603	921240	289806	687158	734112	850916	591771	680340	224545	2010724	518674	747186	413270	530789	624054	1184480	697300	700452	604018	1090382	122537	593753	449460	1093986	841081	1116556	326366	1465996	116824	112964	123555	119157	697300	690642
cytidine	2290565	2166514	2369122	2218895	2283822	2178758	940598	2077315	1646008	1642199	1880806	1674328	1680557	1446002	2731679	2747531	2746622	2615964	3077109	2760657	2584831	2399048	2101618	2426272	2156356	2059109	2290565	2221500	1818759	2102329	2246430	1977185	2105777	2194880	2084181	1934782	2478895	1776699	2406109	2348606	2823852	2325403	2177302	2381230	2068411	2251234	2241895	2142534	2290565	2321933	2163376	2060513	1823562	2289917	1860174	2535468	2116483	2352802	2441817	2215108	2664051	2656779	3419442	3339479	2290565	2335530
ectoine	16559	16835	21567	21149	21798	21910	5112	11430	10371	13140	14176	14152	13068	10846	10619	10256	10146	11529	14765	12763	13816	12016	12338	12733	11479	11844	16559	16884	6163	10793	18682	14146	17485	14349	10323	12101	13530	12078	14395	12934	15096	15793	13282	16327	10320	13501	14156	59308	16559	17385	28673	30240	27376	46215	29561	33343	28830	26502	38331	25251	18860	19784	24582	24939	16559	16265
GABA	508935327	500896123	417963920	428117046	456799789	474390856	506949218	598081113	406600463	528344046	454673283	556892336	630468573	448129736	461644790	454735581	428829212	482828188	476586435	577977050	697670175	506020530	341176702	451701437	436579453	419453291	508935327	527192694	388745979	506578751	675066546	487318582	558861651	466454386	460572861	530303263	548336253	511542587	436448296	492807240	509744284	560649204	548097963	625930787	448554671	510975722	628239860	509901918	508935327	517181128	494262970	479815871	433654791	711183949	496697135	572538844	460209050	500554102	691855176	368667158	407696284	407849222	505985908	517976287	508935327	494431934
glutamate	7841491	7786025	8020826	8039314	8386849	8444243	3946104	8376753	8150536	7302765	9661745	8705108	8093188	8450639	6425525	6935784	7606849	8206973	7921616	7412337	7155732	7085875	7157663	8208179	7795213	7370429	7841491	7908017	7538186	7648436	8195768	7237621	8579751	8689912	8211920	7313629	9217829	8083668	7884247	7553611	8539569	8087987	8074074	8913364	7110184	7567360	7323392	7854601	7841491	7902352	6796631	8217088	7286412	8933723	7237555	8288863	7664389	7266320	8640173	7769623	8137660	8117542	9481995	9557237	7841491	7860313
glutamine	16994540	16961797	17147735	17256854	21594592	22003254	8407185	17843656	16173411	16986099	19329333	19287103	19066067	17727585	14492987	15298957	15001270	17682047	16060009	17886515	16161565	15129642	14666476	16941919	15664981	15540056	16994540	17041647	15718276	17132944	20012550	15484241	19640892	18561382	15942492	15264398	19015978	17119651	17189639	16089288	18517978	18166571	18072648	19198419	14851504	15945601	17122723	17447181	16994540	16669796	14552578	17657265	15042727	19759032	14982051	17310430	16616533	15979219	17406576	15908643	16233278	16206185	24105423	24474077	16994540	16977690
glutathione reduced	13202434	12972821	12475061	12642669	13345012	13291790	6192267	14113508	12989776	13615109	15330954	14204098	14835444	13243597	10531674	11375346	13804231	14772587	13154149	12566407	13630448	12775131	10731995	12417341	11451414	11997910	13202434	13097899	11871340	12611894	14086035	12342804	15075239	13129890	11265232	13390193	14291831	12539110	13706625	12372164	14348984	14773415	13648774	15791483	11380418	13442249	13967705	13019767	13202434	13521593	11096291	12847062	11804745	17560396	11241095	13479640	12045585	10849338	14994071	12653948	12588842	12742190	15887115	15816410	13202434	13299144
glycine	67167	66094	69690	69662	74622	76137	30620	74840	68231	70624	80218	78308	78921	77624	63063	58834	61184	67736	66689	71882	67972	64519	56253	70641	62762	61934	67167	69590	66835	66763	84967	61043	75966	76507	66369	68823	78371	69092	70197	65014	72824	77965	72120	79123	61985	63789	70471	72406	67167	70165	61284	71939	64130	85255	62208	72232	64502	62149	72576	57139	66688	67710	83053	81859	67167	68771
guanidinoacetate	17911	16898	23775	23451	22454	23682	9904	18653	19367	15097	19630	17673	17388	14816	16265	13250	18968	18351	17374	15704	19613	17327	14028	16035	15438	17297	17911	17312	15251	18352	22371	16292	16149	17449	14629	19222	20510	14987	18233	20163	21934	20534	17916	23335	14693	15725	17110	18567	17911	19371	16951	17307	16947	27314	15806	17878	19620	13940	19854	15344	24831	26224	32359	31841	17911	17235
guanosine	2583396	2472861	2802454	2619378	2645126	2515310	1189888	2300293	2583773	2168698	2238097	2452881	2359358	2096726	2556731	2823856	2725825	3075521	3894754	3145590	2681266	2805709	2360687	2482813	2446626	2609390	2583396	2511752	2026508	2660709	2532293	2444297	2275299	2367986	2172242	2438343	2794966	1713425	2801504	2428313	2997662	2516277	2697015	2442375	2780398	2223984	2837975	2566299	2583396	2627871	2040404	2270814	1934752	2417391	1749013	2780557	2184603	2695910	2343472	2460332	2837431	2819407	3624431	3464642	2583396	2619623
histamine	46915	47573	40205	40175	38639	39677	20118	42057	46286	57077	32289	44680	43683	36076	23959	33620	26216	41575	44022	57144	54291	39500	28495	32806	36967	38127	46915	47728	31454	40402	73221	43901	66813	47754	38766	70225	50253	52982	36100	39528	54630	43648	44126	75372	42538	52936	65461	58620	46915	45700	36242	49360	46049	66987	33136	55030	37518	72731	94976	38405	35960	35686	49881	51394	46915	48160
histidine	643309	638342	542933	539246	617931	615462	331750	679709	548823	623564	642762	674446	660519	610907	594213	679852	612594	708573	583634	660947	649136	617337	548440	674945	542847	562942	643309	641508	556789	669176	768878	511184	668132	628161	551772	581845	674814	582490	668926	646734	787407	645895	682147	796825	571359	627969	650865	657984	643309	630777	555143	757310	474872	753570	590992	616576	600873	543922	584905	493222	560358	561747	812977	814575	643309	644856
homoarginine	76396	76336	55378	56201	59506	59076	21352	80291	66600	70416	84398	90934	65885	54751	43657	44166	100564	85766	72448	56046	95550	55012	56633	83519	78314	72501	76396	73312	50313	65900	72456	50148	69716	71631	68152	49959	76037	55840	57718	62487	95420	65096	62966	83300	51361	56655	62926	54538	76396	74006	64558	84468	67884	189571	100812	124024	86712	102673	149695	79935	52736	53203	74131	71862	76396	78544
hydroxyproline	58932	58059	69091	69293	70359	70820	30840	68257	69075	63643	73536	77048	73428	67085	56127	49142	49878	50461	46077	45034	49843	42845	38238	39382	41185	43025	58932	54978	72833	87875	72720	58444	71304	51361	42952	47293	51556	41363	67133	71005	81491	74948	61791	77681	50566	57991	60819	66095	58932	60229	46039	47105	49000	74830	45311	52201	50265	39192	60221	46934	67552	69138	88691	86187	58932	58242
hypotaurine	30818	31001	20922	20379	21944	22713	8221	27222	29470	25785	35158	29404	29067	29114	22335	21183	31096	34523	37700	40160	37438	29438	31775	43370	31730	27989	30818	30703	22976	27625	24783	26437	25252	38636	32850	33883	41821	37791	23351	18846	24823	27758	25922	31490	23183	26638	26658	25158	30818	30993	26981	24843	37276	47241	27179	39644	35375	38781	41685	35663	19517	19811	24649	23401	30818	31181
imidazole propionate	8951	9094	9780	9466	6049	5730	6540	9120	10782	9108	10037	11319	10384	12749	7093	8760	6684	6088	7887	10586	4971	6957	5478	7220	6232	5378	8951	8836	15380	23407	11681	11429	12120	10949	5102	9071	5773	4629	10434	14113	9686	8122	10041	11120	9645	13703	8109	11612	8951	8685	3830	4155	9210	7371	6041	5815	7320	3975	10474	4408	9252	9379	7949	8029	8951	9064
imidazoleacetate	735129	879010	710551	771827	675707	677184	584404	858765	863917	769182	821139	906429	748986	665327	758432	799222	715787	724367	574733	806703	531507	550616	571064	648116	751670	655743	735129	665132	621885	695684	738691	682713	728606	759515	440799	589734	578729	621149	789608	774654	866716	776596	710350	904081	634441	800988	813561	751400	735129	649074	534602	546857	594807	751335	669777	699219	761189	616082	877012	733648	763588	597013	782423	779193	735129	811512
inosine	6506446	6403863	8776910	8728624	7840234	8043245	4432753	8556070	7569539	7662447	8398833	7907192	7503892	6239075	9994526	5548183	5536930	4912189	7205628	6926163	6211178	9032830	4076996	5478777	5690273	6382587	6506446	6393116	5025096	6471796	6316965	6761949	5871287	9544229	5479899	6559505	9481661	4592311	6632042	6239269	6768002	5504615	5244378	5777249	5363665	5138896	6038966	6592611	6506446	6570381	8943785	4760245	4317523	5760314	4885041	7276996	5578399	5093577	5012968	5262089	8099586	8147050	9250135	9436222	6506446	6497428
isoleucine	87333663	88260254	87392867	86389208	96669651	97672011	39310121	102809525	96685925	85240138	116739271	106449709	105973847	100998999	73567164	70482328	79519435	86889940	98604862	102058715	86874668	79528350	64316234	79661912	81933158	71043317	87333663	85208035	70895068	76965724	89151879	75830199	93545352	97354585	77887056	72315864	103178999	77816492	87184636	80757785	95674752	92479961	86298660	100950984	67591363	81366776	79222857	79817641	87333663	84441575	86015921	75298106	83002864	108706329	77906933	100377762	88302306	84275374	102393784	84313306	77350468	80233880	113618372	115122143	87333663	89580526
kynurenate	7473	7288	12847	11505	8461	7887	1423	2146	7024	8967	2304	4992	28155	6442	1955	3546	4361	4564	4604	31836	7952	7187	6317	2418	6379	15672	7473	7307	651	8010	6725	2957	2080	3650	5278	12043	6292	24133	1243	1026	2131	1209	1188	2466	2755	1907	4233	1114	7473	7472	4055	2966	13879	1853	4523	1644	11015	6072	7549	8467	16246	16381	25567	23877	7473	8293
leucine	140539318	142876065	139725493	137810709	152035387	153145724	60564632	162523936	155516562	139146890	190386127	174867976	163014579	159400328	134202427	118282492	141450411	142179313	152489328	149376088	136989016	128402583	107198479	129601142	131071727	114757242	140539318	136554022	123921233	130950665	145519259	127267689	152957485	151151369	127368127	123097336	163983944	131036751	154488090	133054841	159715490	157324128	136962218	167705255	116773118	129978907	138861648	136028904	140539318	144617405	140914401	135365974	131022377	180056215	122996732	177197189	140509004	125355526	162412840	126369892	126919322	124494124	179095866	178909238	140539318	138355430
linoleoyl ethanolamide	119325	118703	157711	161058	111994	106316	75506	99346	141399	95895	568384	37185	44209	127424	516052	118556	537507	157432	106174	175340	97782	80859	125208	43160	87643	80306	119325	123121	122225	119488	105000	156481	69008	101160	97641	107618	106797	107728	111411	95903	125928	58383	103919	118395	78839	124975	104351	89394	119325	117200	39381	35752	494202	80531	77916	105054	57655	33403	97478	63527	129618	117773	128427	145590	119325	121110
lysine	1417609	1472071	1023884	1058069	1193161	1181118	552420	1652718	1346323	1575136	1686573	1674780	1662948	1497424	1156122	1191601	1157342	1361796	1460682	1560438	1543541	1201640	1053764	1389218	1301779	1176050	1417609	1420653	1197883	1551883	1633103	1202882	1521613	1501096	1299546	1184854	1603302	1299830	1379868	1233302	1651695	1450620	1284294	1585484	1070144	1285002	1473467	1386056	1417609	1400801	1388524	1369998	1240874	1871783	1287170	1844998	1376479	1433211	1688323	1438834	888243	899463	1304542	1308327	1417609	1388098
methionine	188826	188956	223867	220865	283438	285301	76892	228732	211303	215584	278257	242518	230806	198274	193484	178977	146581	185270	167174	174796	178950	178192	157724	198063	146187	166305	188826	192503	186836	237453	234007	163024	234034	224089	168831	180155	215994	178330	194123	191312	223845	202309	192756	226065	173896	182632	204199	205701	188826	186298	130066	166088	134525	208918	152910	195923	178134	171241	219280	157522	207327	216595	340960	348764	188826	192483
methionine sulfoxide	277088	240150	614798	539125	783264	646043	56273	250434	238054	326835	350387	457675	305063	202121	288765	176319	194556	214640	131936	171481	232332	289902	250956	371277	156217	186531	277088	279810	410657	386936	348778	318575	338612	311808	209265	310619	315896	234957	293640	243767	372073	256726	199753	228876	198215	170928	167016	151504	277088	206248	132895	206107	156028	225055	138646	257928	326478	189511	251525	173980	477798	516724	718894	759673	277088	324116
methylguanidine	917709	886167	739945	784660	713881	737439	765915	1261244	610038	1923564	2472496	1487384	1365854	1108472	1128827	591201	1777077	605408	835971	706700	544479	488245	1085263	714679	584424	602969	917709	894187	811193	705314	1545557	609570	768866	869238	1574314	629652	747412	868194	637179	433588	1234505	1191272	529697	768498	452962	575794	562979	2681085	917709	945445	269941	640404	703236	707122	659224	1367772	583520	407774	607805	440209	601146	603592	1051885	1092243	917709	949313
methylimidazoleacetate	71466	74067	79157	79111	90657	89509	31968	100770	67965	89467	89441	90330	92774	75166	59776	64158	48432	71558	65347	75709	71358	46477	46525	55165	64790	65835	71466	73871	66431	78588	90352	69807	91852	72275	59992	50608	53244	54781	66084	82209	93973	76082	74738	108549	61805	85852	83664	86320	71466	72358	50637	66226	69462	80048	58340	70034	65619	77255	95458	60164	70722	70472	102672	96022	71466	70481
methylthioadenosine	929541	1086972	1497966	1739568	1517021	1692250	859045	1634256	2204898	1781423	1954490	1502859	2165625	1715942	583708	572122	629864	1059808	851026	784380	758920	766810	799147	772387	807761	784036	929541	963823	824875	996838	997671	988971	1011213	1132710	1184466	1367054	1728655	1091135	784964	863083	918429	710859	1001145	1120537	997299	1225904	857247	909608	929541	965704	899282	899608	932881	1231097	1206186	1280595	1436347	656176	791643	720895	880689	884113	1102604	1126879	929541	957265
N1-acetylspermidine	280664	297285	255681	256136	240813	255631	104976	315467	307216	267983	408086	357783	354697	320367	232144	219208	233103	285075	286146	239663	256286	275333	258018	313410	251987	247081	280664	285557	276575	284787	317721	238170	303861	322343	250551	271976	421844	302674	267636	250250	323771	312894	304000	306886	285587	253952	266044	277990	280664	290817	247284	309758	219168	332348	248114	280733	244994	217319	264658	218698	244767	249143	294187	294026	280664	278378
N1-methyl-2-pyridone-5-carboxamide	11461	11495	14676	14580	14705	14482	4549	10129	9946	9275	10123	7569	11720	10387	10076	10640	12909	11590	16368	17943	15153	13609	10750	11440	18491	12101	11461	11355	8431	10790	12738	9341	9948	12226	12137	9802	12101	11936	10458	9882	10254	9599	8732	9992	7486	11376	7712	9825	11461	11321	11271	7487	11848	16682	11976	18574	12641	10439	16010	11012	14201	13097	16739	16907	11461	11096
N2,N2-dimethylguanosine	1079437	1050569	1148704	1149933	1218525	1300422	232258	1165861	981433	1064654	1246235	812139	1183817	1124601	862056	862118	798917	1037636	1135621	1082749	1113664	800047	821784	908286	826008	821458	1079437	1004095	882285	1051585	1154553	906385	1112936	1082139	907498	828931	1071762	911756	1066832	1015484	1201459	1178545	1119273	1394104	814082	1004023	1119573	1142331	1079437	1142032	948265	1199647	837339	1398418	890195	1119637	948772	1155666	1443044	904723	1187036	985664	1714715	1709445	1079437	1163720
N4-acetylcytidine	3155	3001	1983	2058	2049	2196	845	3127	2266	2357	2269	2185	2050	1578	3323	2724	5007	6562	5491	4343	5437	4441	3880	4015	3611	3641	3155	4026	3212	2957	3759	3314	3165	3631	4195	4297	5935	3367	3457	3045	4169	2262	3051	3311	2554	2428	2165	2645	3155	3575	4375	2832	4517	6286	3425	3766	4303	3076	4148	2827	1968	2183	3084	2851	3155	2938
N6,N6,N6-trimethyllysine	630016	649021	752633	747834	815401	793993	222831	656041	603416	582456	743207	692830	628588	607752	579037	587977	607793	654464	669856	606551	655252	620407	534040	665673	561065	589207	630016	652805	606099	646166	766624	565385	785392	672298	573214	575623	689009	590881	592355	575776	712819	776526	680676	712360	482778	572367	601825	588741	630016	635687	552184	617765	581571	871940	523584	749965	605935	542561	721959	523884	684933	696228	963563	964169	630016	628273
N6,N6-dimethyllysine	11071	9848	11411	11139	11069	10617	3324	9126	7627	7571	9597	8200	8699	8781	10591	10427	11669	12850	12225	11785	11483	10585	10071	13042	11512	10630	11071	11661	9297	10828	13620	9525	13868	12129	11519	10395	13329	11182	11583	10445	12440	12094	12122	12837	8785	10542	9994	10356	11071	11028	8960	11967	9830	14259	9307	11885	10479	9895	12163	9844	12059	11299	16003	15839	11071	11082
N6-acetyllysine	46769	46234	42547	41624	46100	49487	20859	48311	45947	47997	52970	50081	51237	46527	39758	43493	43397	46205	48758	48539	49110	42295	41281	48260	42113	37787	46769	49288	43864	51048	50526	41022	46569	51888	41693	40145	49063	46658	48512	41472	53850	52065	43588	54873	40949	48988	48609	49560	46769	47595	40199	51262	45561	63238	47376	52153	47288	52667	52507	46918	37666	41725	53027	55412	46769	47600
N6-methyllysine	887051	865785	901569	857536	912429	909618	287750	795795	724717	715403	809198	728494	699858	634538	874921	916880	769484	906826	1002947	976497	1005814	791703	858951	908834	827580	734388	887051	890308	822859	989577	972795	873001	978281	952946	689941	693898	1085672	868752	930969	824494	1070332	975502	842754	1145511	786472	913684	891816	1031150	887051	874945	783208	946420	808432	1067181	789100	1001899	848290	941534	976092	821628	805452	787683	1156304	1206357	887051	898712
N-acetylalanine	13571	14203	11390	11636	12779	12595	5563	15825	13537	13638	17001	12599	13542	11363	14028	13796	13763	14785	13583	13056	16359	12928	13201	12865	12361	12011	13571	13617	14471	17234	14127	13376	13556	15831	13561	13499	19995	14481	14442	14137	17514	14664	15175	16161	14607	14638	15171	15075	13571	13458	9685	12477	11459	15905	13310	13960	12049	11104	15534	10736	9357	9814	12660	14118	13571	13494
N-acetylaspartate	27703860	26911499	28164512	28436668	29842251	29179242	11100687	29999154	28230893	24098938	32497945	29056377	27990800	29018016	23617733	23645741	25588271	28535117	28901751	26949569	25576431	25402414	23554198	28602457	25860034	24045097	27703860	27817862	25390086	26287936	27737873	25118696	29392652	27386116	25392845	23951749	32881863	25249771	28459370	25539369	31738336	29764968	26566065	31267508	24959087	26984588	27448630	29118634	27703860	28972978	24992890	27717316	23640931	33447736	25800841	31039989	26927927	26510534	31398583	25618556	27216076	27358533	34521935	34323391	27703860	27683715
N-acetylglutamine	62926	64839	62071	63060	81893	80178	21838	68576	61179	64008	73973	70263	82229	68537	45005	51521	54887	64512	53885	63483	60860	51984	49915	57290	56603	48125	62926	61726	53189	62360	76661	50363	74505	75819	55458	57919	77537	63668	67254	64049	64567	69908	76841	77484	56823	62079	64850	67807	62926	62490	50099	68758	54294	86318	52591	63068	57109	53150	73540	55491	56688	56984	97368	95479	62926	63433
N-acetylhistidine	544874	594840	459757	508104	552456	558635	206686	613155	555580	540241	582642	644243	607217	528839	561646	534606	549237	606952	462329	610091	591465	532383	539108	572250	508510	478844	544874	551239	630766	652448	699672	434668	613269	608812	487221	562688	659039	575950	546135	552195	648090	707149	627360	754645	527806	525771	575803	633706	544874	555567	535939	800632	649244	714746	555187	547642	569969	498273	550476	440114	389336	436127	623275	575850	544874	484764
N-acetylleucine	254710	251710	107600	105977	53418	52937	181203	81095	494411	184471	188351	136906	287310	148810	173117	273665	127718	80851	504252	125202	153727	121348	406013	84831	121783	459245	254710	257021	470512	352408	203599	167563	253062	291926	342931	471941	106713	374969	503966	165436	181364	214869	126568	202662	146724	102450	754581	650200	254710	256524	143637	388407	197635	182117	170414	279325	87914	108539	171490	327636	128073	123913	46593	45729	254710	259077
N-acetylmethionine	573544	571046	683876	686758	630063	683557	187254	598242	491140	391026	586565	344877	461174	284798	2214254	425444	517346	612025	547283	548411	488089	2025570	456676	424914	477453	422075	573544	557652	506365	598595	653080	527946	332346	580553	414175	488939	608576	414528	623207	904031	662174	495283	608823	649558	463696	518759	475442	805087	573544	599913	383029	355802	647304	690011	542250	617660	529435	310656	640565	375589	532146	569314	794228	839604	573544	566298
N-acetylornithine	79518	82272	84546	81333	86236	82098	32936	93506	97819	92157	101443	119562	97510	84896	64156	72776	52110	71292	79121	62064	67224	72981	60886	69560	53059	61414	79518	76656	66715	77112	92315	74210	102929	75469	73936	62956	95019	78306	94071	82176	100438	100374	95982	94928	68000	90755	87205	89664	79518	83959	70924	81472	67069	83715	64666	73291	77427	61033	66021	67788	76047	83410	98444	96464	79518	82994
N-acetylputrescine	861691	834190	754236	783826	809484	726392	459272	767366	845092	879371	911882	968548	888814	885763	756605	925698	789848	831153	910633	871309	971330	751970	980725	781729	819821	781729	861691	798579	870815	875907	958645	813487	979197	1005333	764346	862750	1114862	955062	815898	728891	860750	1152519	905690	986503	822391	860201	802503	877913	861691	820433	637585	981602	829694	1005636	672172	798914	807425	727222	847672	769804	677379	798666	931613	989262	861691	733960
N-alpha-acetylarginine	137435	133041	141618	146597	152510	156674	49662	139640	117201	118136	144185	135466	135361	123695	148650	140442	132057	144370	145274	142097	151043	124274	132031	148560	125587	111936	137435	138813	117969	146634	133034	140923	144094	139834	115061	131898	163532	143473	141980	120169	164302	171249	145938	160107	121954	130675	152088	146318	137435	139530	114347	139080	130233	183730	121420	134782	123181	127249	150324	124080	127634	130499	171877	170031	137435	133838
N-carbamoyl-beta-alanine	222	232	142	98	126	222	66	314	115	183	218	120	303	139	466	520	342	367	389	530	611	361	222	171	262	209	222	418	281	498	318	255	164	106	419	341	394	234	412	478	1198	149	390	585	311	481	334	661	222	174	79	55	157	309	218	251	94	72	300	125	194	100	261	243	222	206
niacinamide	19607098	19473985	33746596	33780107	30426735	30721385	12287958	26954538	23639346	15554287	28795553	17267959	14854209	13494301	43440150	14387159	15817987	19086181	18486343	17091545	14273990	29451470	14951907	19118140	21515406	20513921	19607098	19669439	15263799	17295471	17521189	20390445	16222332	32225067	15252499	19770717	28024152	19596793	20749562	25120022	17796125	16814874	18686322	17902338	15633192	14423311	15347541	19608438	19607098	19452386	30400463	13709037	13523528	19229112	20824739	17317362	15445773	17123172	22946109	16705195	30427702	30126643	35457782	35457296	19607098	19551193
N-lauroylglycine	16070	16130	9018	8480	14313	14683	8224	6528	10395	8870	85017	7790	3121	66039	51752	8470	54386	10772	6037	50738	11797	9575	10917	5268	6274	5586	16070	14526	12556	9968	8507	11175	5786	6883	7621	8382	6281	6311	9562	7922	11146	8150	8279	9193	6478	40504	9562	12201	16070	16154	5437	9999	62714	7107	8993	8803	5289	5293	7422	11268	7925	6602	10365	10005	16070	17272
NMMA	65541	66904	57447	57816	59347	60670	22297	86842	80061	79837	87028	100455	80883	79196	81603	63317	49126	57567	69723	62861	68261	59355	47464	62159	50598	53195	65541	65960	49594	65645	80501	61734	82091	62861	51997	47316	65621	56139	70755	59260	85688	72835	72302	82501	45887	64347	72752	74450	65541	64418	52216	51389	44957	76739	50738	66730	55221	52950	68386	50887	50126	50032	70986	70907	65541	63804
oleoyl glycine	146854	153730	232929	231301	9459	11776	122266	14628	243611	184235	202663	27288	201207	9721	142030	65143	173169	33632	311382	68715	148621	5120	386773	18478	54874	298653	146854	144418	130341	240494	125082	92960	349523	110855	326847	283797	67653	178746	222988	162398	96382	74690	96973	66245	64857	32027	262470	338264	146854	141222	50756	399807	145646	197694	110202	91086	6551	13167	93771	129903	220917	222253	48314	52458	146854	150104
ornithine	7001	7896	7587	7536	7235	7077	4801	9035	7409	7977	8695	9482	8615	8371	5831	5631	5374	6331	5991	6787	7116	6311	5204	7110	5836	5779	7001	6973	6459	6873	7538	6386	7714	6458	6030	6790	7634	6408	7101	6513	8117	7353	7094	7677	5813	6939	7446	6414	7001	6867	6804	6477	5956	8750	5674	7147	5749	5799	7593	5624	7133	6633	7736	7439	7001	7382
pantothenate	8130065	8059215	8923181	8707519	9519454	9371074	4006962	8834167	7712945	9069291	8231394	10809251	10781090	8461974	8284142	8329724	5840459	5815723	5950657	6663288	8090140	5692270	4783615	5447646	5371884	5633831	8130065	8209782	7372050	8958448	15337304	9123119	10570607	6085572	5149285	6102031	6199844	5869097	9470096	9438914	9564655	10678609	11167894	11317437	7301994	8114094	10129277	9162986	8130065	8115541	5980343	6454062	5686257	10506630	5653862	8402335	6519488	6490497	8991141	5582828	8104375	7973041	10266338	10364427	8130065	8196003
phenylalanine	109065708	108380057	144727832	145135531	143620927	143299695	47309904	127432121	112402685	110406957	138783480	129320403	130261836	115973341	109920825	106199739	97091313	104171428	101209826	100795482	98502415	98945279	84822071	108061730	87504465	88266796	109065708	111113174	101690517	114969363	137170700	97475714	119920854	115655403	95655851	99934360	130532019	102638721	123513655	108647848	144037962	122384192	119238775	134539062	98586788	104596456	117603955	121748837	109065708	110516897	92834416	111128309	88255980	122409773	95127520	132435639	98349886	96543074	120925118	83057628	112923321	115168966	175939195	174464644	109065708	111930814
phosphocholine	937715076	940264669	927793294	923894872	1117101775	1118693286	314837595	1078578930	832250608	1138869042	1157701806	1273804327	1094065118	974520209	862277133	808319051	768336356	851734142	897985751	935107602	1085887507	943782180	721351424	806544072	824607408	813227809	937715076	954343893	814300768	921038022	1244678254	775317141	1214431605	982416320	829229152	796846455	989728205	817286348	916709218	847910677	1099030206	1247127560	1120759585	1098789119	732396858	970595613	1065018583	894831702	937715076	946572060	791253315	909583980	761720798	1358356992	721064391	1059295393	844380324	900825176	1171252508	791590833	828464383	817169190	1255415464	1263620920	937715076	937737655
pipecolate	24779	23734	27850	28432	29104	28367	11491	24048	21705	22384	25412	23600	23906	23871	20642	23240	23639	25009	26597	25959	29876	23924	21048	23842	22892	24469	24779	25001	24900	27504	31450	25623	28750	28583	23636	25487	29894	26069	24268	23120	28393	28519	25513	27644	21144	23823	26512	25678	24779	26189	24708	23655	27868	31519	24953	31114	26189	22684	27819	22589	25659	26466	32111	33990	24779	24024
pro-gly	2029	2023	2387	2322	2602	1918	816	1273	2556	1727	1874	1489	1630	1891	1929	1851	2081	1651	2054	2154	1607	1365	1915	2189	1855	2027	2029	1436	1841	1612	1558	1695	1954	1739	1313	1388	1770	1714	1759	1192	1296	1861	1699	1948	1360	1853	1990	1307	2029	1477	1965	1814	1953	1670	1497	1919	1542	1919	2220	1733	2156	1854	2660	2876	2029	2326
proline	1102156	1123334	1219841	1232700	1360060	1389817	486428	1297918	1160762	1131396	1419262	1410930	1383098	1312556	951146	922254	1016538	1117593	1067153	1101669	1062248	984894	885508	1138568	987456	920904	1102156	1098427	944487	1026913	1250670	932372	1206880	1182883	1061144	1027925	1322656	1051668	1158416	1108665	1277970	1216705	1128470	1232987	934654	1026395	1062847	1063893	1102156	1104459	1065178	1097606	900983	1354156	954329	1323687	1029790	935885	1207594	936160	1129925	1146496	1539390	1560998	1102156	1102616
proline-betaine	93622	92187	106300	105545	102987	103660	40610	81374	99144	92231	101554	120132	108185	90187	76808	78392	70017	84495	89003	74784	102036	97477	87641	89302	89073	94459	93622	93413	98325	139296	83183	84619	100183	110981	86429	98825	96633	93772	84212	72478	111533	89511	82862	94617	70894	101640	80127	80324	93622	92196	81607	101400	99495	140130	87563	109086	105156	86983	119493	71295	99029	96825	118984	117274	93622	91297
putrescine	54487	52833	46252	46173	48252	46604	21901	52724	48651	51222	52300	56120	52232	46820	50426	55492	48216	55270	58128	58152	58255	50528	58026	54920	51929	48853	54487	54956	51797	58329	59502	47304	58371	57377	53535	51372	68581	56410	57611	54309	61319	58756	57118	59028	57141	55655	55524	57667	54487	54412	49974	62302	50009	58821	49662	51213	49949	54852	53699	49899	46566	46757	55459	55291	54487	54607
pyridoxamine	10920	11017	10310	9693	9309	9531	7682	8846	9590	8556	12197	10753	9141	10386	10662	10078	11055	11001	12591	10728	10299	11063	10671	12053	11023	9131	10920	11688	9495	10764	12132	10599	11489	10775	12033	11690	13119	10477	9701	10604	11704	10191	10886	11266	9265	8603	11695	9495	10920	11089	11990	11349	9454	13503	10989	12997	12300	10704	11635	10867	10114	10292	10271	10938	10920	10881
S-adenosylhomocysteine	18443	19029	25987	24627	26629	26929	20117	22691	17169	23288	21031	23235	22896	16777	23085	18958	17495	16961	20107	22975	21419	19587	13015	16514	14646	15050	18443	18562	12605	15988	19908	15959	15962	18207	20983	16410	18306	13918	18331	21351	23523	15997	17883	15723	15410	14939	16557	16577	18443	17804	16961	13540	11909	15475	12502	19183	15940	17300	15789	17843	22574	24106	30567	29641	18443	17164
S-adenosylmethionine	267422	248717	251494	249807	260892	257245	103204	256612	243295	229470	260275	254564	267900	244404	222167	241001	225761	287744	265323	249703	257055	241564	239183	278404	243107	228613	267422	276245	235980	286675	295359	251576	290077	271987	233027	213907	281582	254414	283612	264276	311237	274136	269776	344230	231674	268158	270238	285112	267422	263070	236169	269520	229163	340117	253416	294570	255640	261981	306183	241048	249585	244262	333046	333793	267422	263398
SDMA	11726737	10855721	10923251	10894358	11219165	11601535	4107352	11063851	9379622	9300946	10762991	10357527	10452319	9910143	10866799	11288227	10377992	13060553	13713746	12386016	13912509	10781670	9808169	11323110	11019125	9701274	11726737	11580350	10199237	11252080	14507539	10008764	12871513	12863725	10314339	9948697	13715497	10875009	11843410	11126854	14131338	12822618	12210870	14552257	9209493	11623430	12586682	11877019	11726737	11717158	11095233	12017581	11249782	14911475	11216357	12969793	11443774	12224838	13989368	10977308	10762421	11033612	16003896	16218796	11726737	12314436
serine	110363	110913	102420	105472	106044	110194	65670	114145	112669	111225	131142	126449	108959	111167	97343	95653	99837	104118	106538	104313	109221	102842	105767	106744	104692	102268	110363	110157	106737	111371	111603	96926	115948	121722	107312	104742	127725	114352	113179	109137	114979	115614	106552	115259	104700	103705	107742	105383	110363	109052	102338	120325	104340	122444	103900	112426	112157	102672	106143	106114	102932	101001	111326	113397	110363	108879
serotonin	523751	488482	371931	365540	436297	430941	185211	546335	405246	368273	480139	467420	431633	437827	335516	487358	410944	596839	532268	556120	611091	413085	440513	514721	441943	382345	523751	520711	477697	537756	653025	437826	660849	553267	401012	455714	545210	498684	560410	522641	622913	724051	628844	712449	437976	526416	721364	552364	523751	538433	474058	624382	446920	913504	458444	567424	500811	512717	665468	408907	395069	398516	600777	584180	523751	551668
S-methyl-L-cysteine-S-oxide	18539	15623	10283	10122	11322	8154	10492	14523	15316	18642	10086	17367	22387	19505	5387	14932	9455	15937	18449	26593	19792	11236	20340	25711	26689	12542	18539	15431	11524	19019	14660	14353	16966	22643	27876	12838	21241	18340	22350	16600	16571	9563	16969	17227	17185	26706	23728	21079	18539	16131	29000	28055	9418	14529	27630	14383	12633	19790	13217	14618	7683	7230	8800	9770	18539	19621
taurine	21535815	21735033	22273200	22275242	23417505	23380264	11470129	22689746	20714416	21811789	25100038	23981860	25690274	23453151	19442399	19520820	19631588	21997671	20567402	21245586	21087628	20014995	18823865	21758959	20250648	19530405	21535815	21297484	19763395	20701963	22532412	19161798	23361937	21263466	20826975	20079817	23420437	21263754	21562059	20560505	23790557	22972068	21978631	22604254	19436611	21256942	21989131	20623286	21535815	21739916	20056000	21672126	19855157	24802268	19720047	22024016	21224517	19782450	22079282	19464657	21725269	21836175	25499200	25118716	21535815	21402501
thiamine	332973	337035	411922	406440	426871	426923	146063	382008	352469	290029	452073	461197	402161	365850	303801	270928	301055	362552	314662	321818	282556	335968	258580	381109	305992	254857	332973	331719	265848	318834	361751	324341	347156	404028	327533	312073	443379	319491	315513	297055	397619	378102	304354	341252	289111	291109	296977	316588	332973	337214	310571	330966	285673	439045	294577	341723	367322	303926	378950	293402	378178	378430	496040	496894	332973	337065
threonine	82678	81523	90970	88790	91468	91234	80440	86422	91053	96744	89996	82771	87080	84959	82956	79620	101549	78797	74459	88823	82226	81660	72577	77568	76805	78670	82678	83822	79098	86032	89588	86444	88227	83155	80721	80448	81062	79048	80894	90727	86925	85357	86555	89467	87213	97630	82520	83915	82678	81994	68713	77374	75329	95679	84439	79586	89059	91670	85014	79792	100268	96509	98190	98863	82678	89708
trigonelline	207546	210109	175973	178097	174726	179240	78914	178587	171778	184164	209976	229499	194672	194814	167156	175028	201822	239702	260984	253409	288686	234573	230173	244055	216175	206847	207546	212809	109543	158430	249587	189252	219551	236155	205155	232689	258750	241869	172675	145203	212300	224047	181678	220018	140806	178645	189906	184454	207546	206810	196624	226395	227084	305529	200776	233429	215563	206619	269588	192490	155216	160568	195296	191094	207546	205200
trimethylamine-N-oxide	4513	5085	4422	4249	3642	3627	1962	4794	6464	5282	6423	6418	6838	5243	4025	4133	5267	6861	4289	3431	6509	5894	5087	5786	5741	4987	4513	4814	4942	7232	4951	4383	5651	5713	5749	5844	6393	5529	4797	3877	5139	5118	3976	4457	3331	2738	2810	2583	4513	4720	3498	1026	1598	6635	1952	2233	2156	2184	1553	3679	4186	4063	4615	4759	4513	4460
trimethylbenzene	7058	8271	8511	10215	9987	10844	10649	6499	8589	8214	8488	7530	6616	8109	9688	7796	8648	8751	6835	8867	7101	7132	5502	6140	7869	7323	7058	8084	9049	7472	6387	9207	4932	7177	8214	8284	6405	6998	9506	8748	7746	6807	10938	8321	10625	10705	9272	7191	7058	8529	8820	6787	10915	8083	10131	7894	9209	5435	7156	5159	8691	9309	6720	6923	7058	7481
tryptophan	15253700	15066451	16562309	15930119	23674265	22242518	9162292	16522477	14604582	13545241	15240969	16368856	17011881	14949743	14539685	12484730	12908042	16346006	14824744	17069169	15428070	12792630	12924915	15832928	13501136	13647833	15253700	15234459	13292173	14713802	16168015	11842908	14470738	15844179	13789218	13214185	15949157	13602463	15880652	13795973	15077907	14190952	13882986	14969758	13917760	13677209	13189184	15023478	15253700	14980364	14676231	16873990	14965200	17223403	13738717	18170414	15038014	17866951	17544915	15972111	16183556	16238291	26201353	25460815	15253700	14908664
tyrosine	22016137	22320823	20948967	20074788	33354529	32476529	8806237	25987512	25821065	22597639	29794165	29091264	29863662	23374413	21657019	19336526	17832921	19120688	22136464	21191028	19128057	19662538	18809928	20195327	20086223	20995777	22016137	21409057	19677738	25873817	25422571	16150057	23305551	22467782	19987568	20685884	24750000	20551424	22967601	22000388	24223028	22455302	23866710	23851826	19233702	22844566	21986880	24879696	22016137	22028430	18602681	22012140	18541146	25426436	19423594	20099196	20490572	18842231	24152098	19350486	19901108	19751892	40318338	40393397	22016137	22295426
urocanate	104979	103772	256665	255955	156132	156563	66839	72958	88096	97382	129443	133792	187590	96752	57237	54832	44845	125136	59186	131686	81963	252684	121574	60949	81570	88372	104979	108573	271680	128954	72646	81303	54620	48355	71232	223843	301898	145701	78450	43710	87227	58776	59743	46763	46397	57379	55968	46084	104979	113796	140543	57487	84044	59463	53794	48546	159819	63796	96068	76686	194460	195293	248859	242996	104979	104834
valine	106874069	108577943	117914250	117599458	141562148	138455900	46720563	125172416	121431984	111146756	140843747	131512695	125602080	130937630	93139202	94641448	104849458	110950898	115965641	113086483	104056742	92508456	79718212	99418158	99061704	93974062	106874069	109006421	91729758	95930682	114199754	96483114	119530520	119347331	94077376	89851072	126865719	95535131	107238670	98874631	117939831	116858698	108156659	129543268	81962656	102340567	101974019	103341521	106874069	106933113	95389003	98146070	95735599	136492920	89827041	133177611	103779730	95725308	123046387	99163767	105772490	105473941	158099315	158198254	106874069	104916271
warfarin	292529	324273	nan	nan	nan	nan	nan	20257	105	31211	4549436	22836	1958	19693	2237723	nan	1740971	2097	nan	1169	4	13211	7139	28234	1507	1299	292529	294431	5876	1924	1887	nan	188	516	872	248	nan	nan	917	191	20100	nan	64	234	345	141	2014	nan	292529	283977	205	478	2820842	155	nan	1229	451	24464	2567	86	nan	402	2669	2282	292529	304601
xanthine	401208	392409	710797	694605	636080	650508	190133	645429	524700	442283	493329	397285	529799	352931	1225688	407807	360381	410027	602022	627097	377429	716836	279781	356848	390289	393825	401208	407105	267794	402542	379569	427194	321958	557304	293431	354491	471578	265351	481830	525588	437258	343141	368171	313711	377644	273850	348878	366607	401208	393684	378506	287636	232599	315850	255046	417330	299913	338394	293003	350151	551135	544970	786227	808937	401208	401823
xanthosine	3576	3664	4499	4173	4096	4937	2962	6960	4945	4786	5604	7208	4882	4411	3221	3410	3468	3011	4979	4340	3795	3757	2012	2891	2074	2434	3576	3610	2083	3112	3565	3326	2786	3122	3822	2860	3909	2360	4721	5148	6612	3570	3716	3533	3809	2611	2813	3668	3576	3456	4799	2308	1808	3389	2494	4762	3218	2375	2468	2605	4010	4518	5550	5244	3576	3584
C14:0 LPC	38374	36592	51884	50743	52653	54225	13672	39623	41890	39657	50886	45831	44688	41609	40621	33456	38446	41856	46129	45046	39803	40900	38370	37821	36850	32939	38374	37152	34394	43496	38209	39267	36530	38482	30594	37017	47003	33976	35343	35969	44357	42302	37762	48306	30880	37611	37021	40201	38374	41976	34173	33505	35092	43246	30811	34736	36344	29882	41178	31116	46559	44956	60896	55585	38374	35707
C16:1 LPC	64090	66256	87068	82133	90524	94520	29939	72183	73875	75279	85665	86048	71580	58962	63950	51809	58266	61554	71276	71306	62887	63500	53075	60578	58289	51165	64090	61247	54836	65228	55834	57467	61223	68364	54701	59559	90721	60626	73104	67189	77275	72333	63085	70553	53890	63067	66609	75068	64090	69711	68261	60817	56065	63578	63619	88777	65522	53403	68497	55293	76069	72168	101281	101854	64090	63847
C16:0 LPC	10773912	10792581	12093079	11803953	12483021	12524054	5866212	11666531	11419770	10961190	12312236	12420232	11614114	10530259	10306288	10341798	9939951	10646799	11491590	11825661	11141713	10385648	10372445	10320313	10313339	8927631	10773912	10762073	10524530	11417201	11774064	11188147	10452203	11446625	9224539	9809064	12542413	10170162	11489203	10389559	11546367	10755527	11028426	11718208	9877548	10880554	10994291	11014049	10773912	10820867	9977574	10551083	10328576	11984129	9443005	11332199	10124497	10145674	11941736	10161940	11354518	11336692	14276758	14035633	10773912	10594944
C18:3 LPC	77565	73183	90820	85375	89354	90973	44361	82141	76095	75754	71879	82437	79884	69347	88217	82038	81844	88458	87191	94456	85174	85183	88048	71476	88399	71369	77565	84750	82860	94850	91974	93271	81475	86188	65238	77315	93608	82242	93314	85135	87090	71934	89571	79141	78124	81856	82671	77809	77565	81725	70859	74277	72428	86467	63773	79041	72322	67533	82786	72203	86345	78291	109710	109055	77565	69514
C18:2 LPC	30797	28651	42807	38357	38472	39766	17208	37294	38752	32936	33842	43094	34509	22037	29394	24826	28208	29368	41759	31028	32788	38632	33052	30313	37450	35289	30797	34242	38892	56157	36168	39196	27212	39851	30851	39857	39793	32832	29717	28125	33586	31491	31553	30976	24820	34982	29150	25646	30797	34656	25784	23467	24790	27407	21733	41054	33317	25200	34225	26223	37910	42647	53282	53167	30797	30622
C18:1 LPC	1114576	1146078	1262412	1322881	1350994	1367726	628780	1201835	1222262	1225576	1318609	1277089	1067119	979660	1246340	1183019	994448	1103567	1223523	1251458	1280300	1076889	1123449	1076363	1047902	933937	1114576	1179865	1183690	1362458	1107515	1158071	1134500	1238581	911290	1102069	1325352	1117050	1111034	975880	1198739	1121952	1069366	1267919	1048123	1094476	1196897	1190186	1114576	1104967	962425	975600	1097288	1114241	946876	1134782	981344	1115253	1257236	1126444	1125954	1153314	1521503	1528325	1114576	1098358
C18:0 LPC	1262541	1302338	1224060	1201144	1221013	1232769	1049428	1185840	1197979	1465885	1166450	1217222	1245325	1101787	1397272	1327746	1215703	1369646	1211261	1335767	1447291	1332852	1273796	1124296	1228587	1071132	1262541	1296980	1319352	1287174	1342603	1487825	1181373	1316009	997865	1278563	1395947	1156144	1337185	1274609	1274883	1183056	1246470	1300589	1236598	1417193	1261530	1278008	1262541	1276399	1190226	1200734	1301588	1519102	1205413	1264037	1309582	1261948	1331617	1279047	1232678	1221816	1275444	1298952	1262541	1239932
C20:5 LPC	37807	33338	nan	84	154	71	899	5569	16472	138967	89438	87173	13952	153768	75829	26751	41793	308	10507	3780	1252	45948	22137	1381	nan	69995	37807	38834	27944	2029	35246	12207	168960	2592	74303	8902	637	29142	2254	1018	52500	368334	5445	9385	2234	205	7218	33091	37807	45448	4495	164547	59067	541	281	109699	2181	10563	9794	18874	110	122	nan	nan	37807	34618
C20:4 LPC	911831	931802	1168806	1200741	1410658	1422248	759811	1351452	883147	1257080	1461325	1420625	1358100	1110537	639999	882984	1035224	889280	1109193	1123080	1079921	757547	630949	879570	644162	540954	911831	889006	636881	810143	1085390	845224	817997	828225	930536	716041	1114817	652297	1013095	1058371	1152954	828169	871175	933012	849260	897023	797453	763197	911831	908646	1236358	726320	560493	875652	668306	1362750	1010089	786242	828572	796307	1010536	1051907	1794569	1813604	911831	925868
C20:1 LPC	104701	104302	132133	134759	137724	144051	47971	129756	106241	147259	114019	106115	109229	87642	107414	110866	95684	119518	117001	110697	122239	95505	85924	91695	83998	75534	104701	99319	104626	126111	104851	116354	107033	98170	72101	98485	112918	87439	120703	99163	131321	114747	107875	138166	115023	126098	118008	114563	104701	110091	92936	83377	97586	131349	89177	95428	101070	87796	112626	97795	107922	111870	166676	173211	104701	100385
C22:6 LPC	1159906	1137619	1528424	1587042	1737233	1704342	852119	1770153	1144903	1342204	2081015	1727111	1767950	1469343	822267	1080146	1367902	1023891	1641076	1499267	1370806	959352	743263	1119729	860902	755976	1159906	1171443	728796	1115288	1307213	1036552	1019453	1045688	1366334	924769	1627442	883841	1136667	1195191	1632744	913399	960872	1054592	928738	975168	1040327	952672	1159906	1112024	1436092	827635	613616	929137	894858	1867073	1232172	992806	1113975	1031990	1269940	1317141	2139865	2178196	1159906	1178162
C24:0 LPC	21775	22336	36738	38861	28584	28143	15356	10636	11746	25671	13741	3537	14930	1273	44806	32303	29175	22086	12012	27669	25712	22984	45856	7723	20993	18788	21775	16423	18670	15283	11779	18658	7503	14839	11339	12624	17101	16204	27050	33119	25075	11974	27707	18902	38734	33153	23881	19868	21775	23466	20663	21561	46508	30247	19273	15653	29093	25271	15585	30136	46603	44323	39468	38556	21775	23847
C18:1 LPC plasmalogen A	98221	106571	183847	179036	191020	190384	38112	115963	106560	115177	126191	96846	83031	72981	135070	115090	84780	91049	118544	125818	104291	86757	112117	82240	95089	80329	98221	97252	115058	136051	87021	114155	97194	102615	64880	83766	114088	99905	126368	98724	112094	99321	88979	122574	105200	122737	123980	127460	98221	94556	71274	90268	106207	76929	72496	103406	88645	95346	100373	99018	137193	126305	203276	203763	98221	100148
C18:1 LPC plasmalogen B	95582	99470	150046	153556	160256	155140	26847	110050	102963	113010	124617	98923	105116	89744	110400	100219	86976	92528	112029	122974	115423	81591	104162	86724	84714	74222	95582	99321	96042	116853	100620	98788	104367	103387	73570	79160	123098	92161	98951	78988	109265	85286	77315	104651	88804	93135	104484	102805	95582	88369	68577	83883	87572	89612	65621	95630	85617	95597	110064	100269	115981	120373	170995	180958	95582	100546
C16:0 LPE	674666	668221	741808	742250	783776	781948	328839	784298	736453	612810	801985	713176	665951	660208	596861	583092	640654	667116	740762	665156	643239	696453	661783	667355	619457	623310	674666	678011	630738	645003	694237	671578	634587	637949	559626	593846	752881	599236	664492	663098	820511	663556	698732	763292	582354	640687	641908	710432	674666	679115	680053	634770	669242	812905	647508	794922	701806	757614	790338	652795	718463	764384	922324	897367	674666	746456
C18:3 LPE	23314	23154	30244	30301	30417	28189	25388	24737	34294	21671	30030	20376	25755	17653	23091	19618	25961	26308	27750	23589	21125	23627	26169	21615	27132	24554	23314	23055	24955	23201	22548	27969	16237	21964	19475	22169	24035	23451	24904	24328	28469	17174	22385	27495	20715	22512	24284	22830	23314	22830	22962	15620	26704	24832	25717	26125	24403	21798	28294	21725	30969	35052	34275	32406	23314	27109
C18:1 LPE	563583	569451	731055	702774	829014	849324	212229	745817	618876	597464	711570	650382	554058	510313	575735	534892	482063	546843	645927	570952	599121	543714	523261	552058	498738	492102	563583	580258	529796	715406	554081	566693	573732	583850	445688	476868	656299	529319	634834	525094	746339	607787	543334	698568	554738	578697	671780	693870	563583	602152	549139	480884	561594	611804	499597	622383	570143	595981	620319	540053	604707	603942	895096	907140	563583	563718
C18:0 LPE	965121	982663	1017463	948465	1014343	1020423	605010	1042613	1028771	910795	1135475	1023497	935479	958909	877340	798042	974733	957147	988063	895848	874531	1044797	960589	859024	854221	901411	965121	964824	843666	808234	948395	884673	865426	813750	731080	878132	1006083	820068	905174	960484	1159660	894230	956563	1055344	870129	897347	879005	990725	965121	938578	963630	873357	1066381	1218674	995801	1148183	1084011	1146278	1027336	868920	950444	945555	1074362	1099261	965121	972966
C20:4 LPE	890165	935003	1319106	1401272	1588052	1577400	992435	1195060	868865	1042140	1340885	1325338	1059143	1045292	784972	802040	963837	636005	919845	1097328	815144	797508	651999	783202	700436	644382	890165	825676	653165	788574	874896	730597	655146	791517	873710	665196	894756	599513	954780	1029434	1065299	768894	852562	840581	805923	770079	799113	836021	890165	932823	1381489	756454	867204	736033	729417	1248324	945145	791834	729132	856437	1201577	1186171	1691372	1514846	890165	874687
C20:0 LPE	843021	824731	1159515	1041469	1211149	1107465	498285	871413	1012999	923631	1037421	1074892	781055	834436	1235983	987127	1001526	984307	1092705	1133789	1033902	1084710	1053814	811168	894414	845814	843021	976185	1133516	1170116	1055744	1085645	977030	1021249	714900	1002735	1228594	981153	827122	707438	797661	783919	694434	817580	674014	840242	657132	929204	843021	755143	633161	741398	705990	823444	583959	868534	690065	853789	909713	855633	907827	1042252	1125479	1183141	843021	672068
C22:6 LPE	1954179	2100126	2767173	2792938	3302591	3227745	2202132	2582749	1944071	2050412	2796899	2523449	2379499	2268185	1611678	1930152	2274189	1639584	2792794	2423192	2046334	1814889	1466016	1937312	1612817	1534579	1954179	2039490	1409959	1859210	2185522	1844512	1521757	1717922	2347158	1634887	2177076	1476673	1925842	2185808	2666340	1698778	1786385	1930615	1716815	1805557	1839095	1890041	1954179	2123899	2638072	1585008	1705961	1643004	1836533	2926316	2071019	2040489	1892298	1920995	2374226	2306462	3434151	3257121	1954179	1988488
C30:0 PC	9224384	9199447	8782315	8735829	8670237	8525124	7029054	7846936	8279971	7791323	8878882	8326436	9547863	9211348	8452561	7932293	10387140	9319175	8383224	8449323	7880689	9498906	9347326	8898264	9445231	8716926	9224384	8457130	8547593	7485742	7748350	8021399	7630099	8051879	8289620	10050804	9351437	8740160	8881885	10004739	9503049	8214504	8937889	9013367	9500801	8790370	8533030	9086162	9224384	9308647	10035121	9037516	9602445	9883480	9946376	10176587	11208978	9757454	9312450	9424713	10619470	10417949	10109901	10074825	9224384	9748956
C32:2 PC	178813	205309	217357	169456	224070	242127	91686	185035	171084	143263	196113	163036	215700	182319	153579	135661	179562	159889	205539	187113	174017	144504	148510	205957	184791	147051	178813	146115	174175	177986	168134	160577	184761	202498	180229	163592	185266	189885	144415	139267	140173	175594	184815	188639	133702	159151	149345	150505	178813	148844	140686	190729	139031	173946	126146	187032	156406	136752	179308	155669	193728	176189	235136	231987	178813	192058
C34:4 PC	125084	127878	144984	121399	165878	136232	58332	110284	144647	99449	154582	161823	161526	147188	85249	89131	102573	124821	116398	106649	104648	97772	89340	125481	100631	100263	125084	123415	92343	106915	115251	97779	100310	126832	114950	115550	139141	106226	112277	105218	144193	117356	128231	127370	107656	101236	113801	119774	125084	129216	117671	115678	108726	150072	102049	132244	122114	99468	135697	118397	151613	144972	190120	184732	125084	137007
C34:3 PC	1910839	2034705	1948847	1903361	1914967	1891014	2896219	1936501	1944730	1842147	1948917	1875190	2077863	1845222	1841230	1772589	2201830	2128407	1970133	1833069	1751302	2000671	1625307	1769213	1885664	1822826	1910839	1786899	1752985	1611025	1821567	1629363	1647192	1710511	1774002	2034143	1847917	1711025	1881943	2176694	2018511	1789230	2038383	1933537	2015600	1915603	1721963	1716173	1910839	2022635	2017962	1885590	2116466	2156541	2040002	2189977	2295253	1793227	1983419	1788266	2134195	2167746	2110082	2022316	1910839	1986764
C36:2 PC	423753001	413459982	406056683	416894217	415886224	413135874	256979338	443179584	424748406	425523212	423579544	426355241	419363135	401103524	416415737	410493107	401157239	434225718	443415327	424132551	433118250	414721432	437546839	427851143	425713745	411965344	423753001	424948208	417896963	438498060	395871646	421776542	426291343	440790870	406909001	428614031	448473784	448740209	421912454	395118675	430898206	397867543	412925174	410518428	413962819	426640235	441086570	444795921	423753001	428099777	398177290	403449750	391983775	408141443	414225777	434572989	406841256	435800776	430987991	426497157	382486337	398897144	423672525	417757319	423753001	422072882
C34:3 PC plasmalogen	118279	126110	142600	165869	156307	137166	67753	130316	133777	151684	119714	140455	127821	120950	133348	125974	109084	95623	123040	158040	135886	128325	138968	123981	129801	118621	118279	120325	130030	157341	127703	101029	115578	137658	105442	118019	129429	128496	126010	107393	113361	110808	105053	122715	128801	138743	140518	135083	118279	119460	97805	107128	120075	118207	129270	148065	121551	132277	105428	110084	119587	113357	127990	124898	118279	111386
C36:5 PC plasmalogen	2281130	2352268	2203593	2234873	2247324	2247672	1628155	2469686	1969453	2559752	2147145	2841682	2714482	2376159	2078987	2206062	1847302	2081764	1876090	2094304	2757251	2132750	2077132	1859053	2070729	2209206	2281130	2241097	1966265	2931590	2830764	2026355	2343573	2151445	2067095	2400603	2098704	2102394	2124184	2405689	2330385	2505940	2590691	2256143	1997830	2381576	2515321	2054437	2281130	2271387	2082778	2182820	2258796	2437216	2006702	2351846	2542846	2064853	2051684	1977422	2015346	2079611	2277162	2336114	2281130	2265736
C36:3 PE plasmalogen	10740489	10557903	12019266	11892556	11230387	11690659	10938226	10163406	10888201	11495359	8276309	8508929	8774931	8453141	14420081	14834759	10891218	11508748	12271960	12610284	13078037	10812967	13234628	10135230	10819368	11158453	10740489	10916691	12365177	13122998	9471268	12916702	10352081	11466153	9730177	11791155	10804874	11681326	11249257	9710767	10062808	10182377	8881458	9933278	12095536	12257904	11969833	11525294	10740489	10393156	9345147	9218792	10831482	7696444	9755377	9257701	9587141	11187891	9469602	12130700	10620487	10435296	10334120	10992489	10740489	11020216
C38:7 PC plasmalogen	2165055	2181011	1836800	1794977	1868872	1894594	1222535	2387196	1706345	2653068	2235938	2538614	3354707	2126711	1850919	2098659	1829656	2165162	2008313	2352837	3016225	2223531	1744254	1928048	1973638	2262293	2165055	2183011	1812916	2231840	2642999	1743807	2532136	1983930	2294997	2358382	2061778	2182664	1920573	2036396	2374717	2284971	2674397	2161081	1720890	2414960	2760905	2036020	2165055	2166972	1916366	2053693	1790141	2353818	1984692	1789536	2061646	2444474	2363404	1739483	1606448	1695000	2057557	2067849	2165055	2228649
C38:6 PC plasmalogen	2404840	2426587	2753004	2775621	2836650	2943568	1334357	2556310	2314643	2420836	2524616	2632854	2634366	2460020	2471530	2443273	2170487	2190116	2382073	2572730	2574492	2129049	2378177	2267296	2192602	1980069	2404840	2309188	2245867	2633237	2391664	2242281	2252684	2487477	2082755	2147447	2427605	2304867	2495453	2289984	2626080	2628386	2349176	2672265	2312151	2442147	2672252	2613859	2404840	2408059	2132810	2471765	2319231	2575686	2147170	2383548	2310900	2570588	2648394	2418730	2399919	2491229	2995200	3145784	2404840	2432716
C34:2 PE	551892	576696	548032	541230	510813	561660	501674	616797	598013	540217	552631	544017	611269	559733	480457	517783	573638	596754	585981	570820	546246	540238	541509	536475	583806	607715	551892	569719	571913	584112	578428	617883	527944	568333	543032	578987	623835	549995	535565	549421	554555	471836	560933	540049	519323	556172	533929	548758	551892	532688	534874	505067	495040	526943	571692	548093	520650	544869	558038	531986	576569	532430	538718	561624	551892	560547
C34:0 PE	1282412	1255431	1192888	1144670	1174222	1185496	1440320	1226533	1234946	1111742	1399593	1161390	1325840	1259649	1053017	1013624	1310157	1148635	1119683	1002639	1041824	1308504	1188675	1086377	1178111	1176500	1282412	1095024	1178959	938126	1095565	1036550	967017	965893	1071490	1231799	1132183	1092612	1252304	1536761	1386792	1107285	1351218	1301140	1366648	1221770	1250347	1220262	1282412	1293661	1290764	1242845	1373155	1387186	1458745	1372899	1611562	1341449	1190219	1221420	1408052	1364367	1295186	1316850	1282412	1296836
C36:4 PE	5814997	5768567	5840853	5788157	5771996	5990012	4630790	6084060	6218005	5969938	6238517	6239307	5905420	6458424	5214850	5679904	5774530	6045908	5634936	5729316	5566007	5757838	5993692	5748743	5799617	5857450	5814997	5797492	5702599	5626397	6016437	5505676	5817469	5910474	5752490	5672589	6044404	5675446	5792002	5888358	5759241	5673556	5991102	5747896	5592820	5801140	5437881	5753085	5814997	5617952	5703727	5761848	5464060	6277881	5591644	5808473	5800264	5498868	5459693	5544822	6044568	5809245	5750514	6063849	5814997	5927774
C36:2 PE	5074858	4969914	5649059	5522168	5234688	5589688	5244379	5128688	5294860	4889243	4428518	4418267	4727740	4622539	5426099	5594081	5376829	5703627	5700437	5410186	5242445	4992027	5186106	5078252	5427972	5296007	5074858	5213219	5291939	5438672	5297924	5904915	5177965	5222553	5235271	5542914	5350966	5223726	5158975	4965157	4982871	4659701	4713884	4803605	5047349	5437761	5241526	5100043	5074858	4896822	4943004	4252960	4878167	4697600	5128169	4938065	4818653	4843548	4855292	5197280	5669023	5298196	5142197	5287502	5074858	5061407
C38:6 PE	20660319	20735149	21194653	21170248	21205853	21659507	15246337	22216873	21974919	19419680	22075090	20589768	21798093	23116882	18208310	19656921	21249340	21116451	22994112	20633295	19969314	20876027	20033352	21538219	21231386	21311571	20660319	21176194	20348957	20392825	21349076	19898402	20248731	21087159	21294748	20071407	22903505	20406191	19441360	20168393	22755905	19704831	20624977	20792399	18657152	20561294	19385468	21180251	20660319	20560310	20221918	20715302	19359508	22861978	21234132	21661233	20930586	20982469	21446602	19947112	21352486	21292854	21659001	22592553	20660319	21326861
C38:4 PE	18167316	17940012	18220616	18312026	17662404	17701799	18082710	17799498	18502302	18772177	17368855	18576345	16958438	18758212	17932533	18834022	19749600	19544957	17450462	18505042	17822570	19478529	19658797	17685437	18336449	19251248	18167316	18613900	19159184	17411140	18787829	17556392	18401855	18616116	18653398	19484891	18457744	17724523	18561742	19081485	17456097	18365695	19573364	17290485	18751122	18364279	17104279	17552619	18167316	17991362	18834492	18267756	18622441	18771448	18257354	18189969	18785825	17721754	17058266	17939304	19207778	19138128	17369156	17979203	18167316	18752678
C40:6 PE	26902290	25737627	25529637	25926640	25107724	24814258	25272258	26813185	27382697	25353745	25932592	24968474	25199164	27137112	25657686	26387786	29855485	28289965	30295242	27447181	26746942	29068923	27088380	27449547	28097479	28818587	26902290	27765735	27434900	25114557	26202136	27033306	25664789	25648588	27408495	27920750	28731377	26389163	25496772	27897448	29325932	25997070	27017166	26604477	25945338	26994943	25599966	27862637	26902290	26989381	27604300	26529099	27469018	28726246	30252821	29164705	29437056	29188282	27504574	25698524	25598519	26451312	25321613	25302886	26902290	26856012
C34:3 PE plasmalogen	517978	503180	534346	522593	513923	561667	438294	498911	519736	541010	455176	451705	467771	437025	646274	636157	516723	588852	590422	615764	618756	529740	637223	503860	550062	518857	517978	536999	577715	592456	527347	624958	520883	562650	484414	572215	564926	573522	548904	492652	470275	481286	445681	508136	547499	566695	574416	571365	517978	503026	444757	488730	487341	436747	470863	462373	452016	502509	441769	495018	476330	440996	483273	501000	517978	502161
C34:2 PE plasmalogen	3433985	3287467	4308648	4293391	3805946	3952367	3327313	2905441	3437864	3459982	2616860	2742655	2733757	2450292	4324144	4335998	3476502	3910604	3732124	3933225	3935096	3517745	4326484	3117117	3298737	3418149	3433985	3453195	3884801	3821479	3245184	3946299	3535885	3444662	3038646	3825445	3392417	3557691	3419654	3393738	3288004	3210070	2976564	3244622	3994331	3930795	3671693	3441421	3433985	3222930	3103968	3109769	3432951	2716156	3253523	3093059	3251786	3577047	2875220	3476752	3851068	3610947	3818420	3927058	3433985	3422220
C36:5 PE plasmalogen	4870700	4612343	4294308	4403063	4370888	4208648	4280792	4736639	4561296	5450830	4467885	5614568	4928478	4784705	4498647	4752783	4743840	5029667	3948858	4886961	5174675	4830674	4800035	4594127	4535780	4931332	4870700	4857316	4831515	5064323	5307394	4353252	5232707	4871341	4783945	5214467	4658634	4662762	4956281	4796890	4327128	5764459	5480642	4494200	4876917	4816688	5248873	4424553	4870700	4838038	5067572	5172876	4895617	5438238	4673905	4839144	5164955	4115608	4467705	4657689	4560526	4692460	4512405	4511734	4870700	4939185
C38:7 PE plasmalogen	13824446	13419242	11823615	12208403	12304140	12384634	11113081	14082002	12746069	14162758	13238037	13883533	17788882	13698171	12492918	13405987	14351137	14283805	13848766	14126004	15204645	14238629	12576237	13946039	13733852	13915897	13824446	14100142	13398091	13371504	15142698	13009445	14535738	13304721	14009876	14818742	14432887	13653845	12893781	13945022	13922809	14500013	15294335	13293950	12685717	14178465	14305736	13735659	13824446	13521354	13601990	14094274	13171614	15260761	14088379	14353534	14330697	14382997	14361309	12686058	11981002	12319860	12547884	12376623	13824446	13582088
C38:6 PE plasmalogen	11243002	11124024	11763785	11961362	12291482	12282092	8275946	11860578	11906307	11978093	11457403	11775175	11150157	11172999	11933252	12279683	11453640	11370075	11463132	11794355	11872217	10939056	11619361	11526177	10817135	11011376	11243002	11418583	11797922	12120851	10908790	11407185	11274289	11525988	10617802	11069508	11799752	11076856	11560992	10908651	10829366	11994243	10983957	11275979	11124141	11454175	11561134	11974037	11243002	10841927	10346306	11168753	10754656	11053085	10237134	11066110	11000929	10950747	11334035	11413232	11406325	11480950	12332972	12363205	11243002	11267552
C38:5 PE plasmalogen	11638686	11497774	11547321	11935513	11434834	11379843	12005534	11327060	12259139	12400172	11221766	11892098	10682823	11367409	11704755	12213662	12696166	12171036	11017338	11970829	11829561	11818805	12367551	11555853	11552935	12524176	11638686	11772329	12559318	11302776	11369921	11318077	11455507	11561964	11761523	12429516	11490622	11515072	11692405	12298358	10690583	12086309	12102338	11049769	12285340	11999688	11342878	11310767	11638686	11186588	11961266	11854683	12365439	11370176	11622272	11455513	12298104	11153403	11165994	11803160	12106047	12355583	11450063	11386190	11638686	11627508
C40:7 PE plasmalogen	28454596	28709666	28359021	29006341	28322701	27823726	27798223	28919193	29885898	27457041	28355568	26709000	27686247	27962516	27836687	29400073	32469867	30414862	32435844	29515596	29408122	29566912	28638083	29015025	29378443	31349245	28454596	28986412	28840921	26596051	28033433	29546239	26814736	26909381	29202970	29718807	30312321	29099931	25957528	30030602	28112148	26689528	27458060	27809647	27140189	29183884	26966711	28463080	28454596	27199527	28643473	26341792	28941058	28806526	29952443	29791502	30869781	31158563	30439698	28315862	28721033	28978621	28506165	27644401	28454596	28905246
C36:2 PS plasmalogen	42692	60770	109336	108953	223622	256392	7734	51256	37140	54586	52022	40980	45942	60247	35190	42967	24492	61487	50909	30739	37834	48318	36898	53828	55592	47873	42692	45279	54779	56167	38480	44250	40765	52939	34760	43899	58248	42292	52561	67103	84061	62416	51224	71159	51191	59434	51015	92437	42692	57806	46368	50108	59823	58504	61291	64653	75366	65297	61438	50881	56983	60838	233710	250676	42692	39664
C16:1 SM	207623	198137	239580	252150	237711	250531	100314	223562	186644	222836	211429	178479	219510	176243	199297	186176	213692	265259	157509	225166	250483	205179	224479	174834	217829	165473	207623	219955	181229	235484	288123	210923	194527	225203	186078	211160	253629	186507	217859	245521	266218	178793	256015	243130	229221	251715	204053	215232	207623	227207	190965	201945	254947	300577	190449	249271	225902	172644	237858	179490	247843	265783	293479	283508	207623	206640
C16:0 SM	987690	940395	1017099	1082746	914585	968330	1033628	919677	928637	962500	944322	828612	1004912	788968	903388	909604	1085835	1285094	745868	1123345	1106843	1182186	1020321	799182	1069213	944030	987690	1030583	874775	955666	1221715	910782	923150	974699	946477	1076569	1086687	871583	966165	1197590	1170965	812002	1124455	968286	1055438	1068078	876130	822269	987690	1016656	897843	858446	1191173	1282351	1073310	1215505	1234296	848509	1057371	900786	1129511	1180158	1164883	1149357	987690	966771
C18:1 SM	18330848	17929639	16925030	17622922	15811469	15797882	10766714	16054301	16260733	17427009	18301860	16929244	16884919	17667945	13475122	15857992	18012636	21414444	17374570	19738342	19674784	19804980	19306901	18429724	20187005	19086555	18330848	17687243	17672245	16592949	18149774	14564829	19744461	19132887	19478604	20729681	19532215	19073740	17920989	20174397	18697948	16196725	21455171	16473518	17546155	17669280	17744379	17692368	18330848	18181501	21043917	19557749	18156023	22956342	19400416	17021151	19809803	16850911	18730771	17505066	17706826	17939466	17591296	17226246	18330848	17201486
C18:0 SM	10921233	10218753	9487678	10061579	7814898	7946747	12035030	8126226	9470568	9853298	9109557	8905983	8665894	7873561	7957646	8948998	11514217	15675187	10996864	12286311	12424554	12015702	9354063	9465486	11925998	12133672	10921233	10774866	9326143	8673777	11442182	8192534	11867768	11099166	13407574	14640039	12388848	10799713	10200666	12240585	10456703	9120042	12936269	9283205	11214565	11164666	9144959	8281061	10921233	10997501	11852920	10441552	10946784	14116081	12059544	11183314	12921942	8233385	11085944	9412998	11171763	11553033	10293111	10088938	10921233	10453445
C20:0 SM	257899	230654	272543	265396	190804	196296	258222	161862	235220	196188	181716	142978	162017	123583	223356	225842	278734	370242	308541	288348	278298	256545	211623	166338	273022	283204	257899	248653	223139	227110	243465	237937	237932	265355	334690	394066	344178	239176	278860	300392	274478	220555	273931	249239	322988	328275	240486	221646	257899	277232	238441	188540	281226	278825	286404	346564	329392	156163	245101	202019	305975	329291	288848	293398	257899	260518
sphingosine	1487049	1499415	1254494	1247980	1261660	1260372	1050203	1413248	1254995	1222515	1176255	1256517	1228329	1315389	1499351	1477154	1527516	1702303	1541312	1654768	1472669	1754994	1442405	1518873	1539698	1348058	1487049	1452080	1298087	1325270	1416936	1271259	1239170	1386148	1450719	1353249	1469539	1283449	1642939	1773575	1643993	1390059	1697544	1499285	1453524	1479806	1478715	1510572	1487049	1521472	1950943	1533479	1347873	1681569	1750475	1591861	1532340	1552204	1409291	1482677	1338578	1455465	1431296	1391586	1487049	1452233
phytosphingosine	46382	47229	20428	21815	18463	18632	63531	37470	42564	35590	34751	37697	42326	45094	40550	46415	49423	54913	49494	49283	51601	52634	52075	46383	57733	43160	46382	47508	43244	43015	42635	43250	32690	40729	46349	50873	48046	40221	50493	56550	51354	35229	55166	46451	55757	57719	45602	51877	46382	47458	53968	40900	43361	51557	65596	41691	44080	41718	43243	36734	26883	24956	19393	18984	46382	49999
sphinganine	125175	127308	94309	92528	98967	98392	151894	121630	109912	100008	83494	101485	110937	111621	110956	128089	130916	154777	122356	141993	130717	144812	115056	114772	127389	106731	125175	120844	92716	97341	105446	100823	93119	115979	124548	115089	110882	99579	150000	173733	148030	125017	160903	115893	137873	128786	109506	129395	125175	126940	159410	123455	110648	144523	160589	125648	132441	135050	120266	126494	105191	120576	118705	114718	125175	130018
C16:0 Ceramide (d18:1)	21770	17381	21705	21134	23538	24723	54677	25806	28013	19807	7400	19362	38623	21450	9490	19600	17714	35922	22175	22857	28779	35080	12608	8874	23607	20189	21770	18483	14146	17206	18502	16603	8987	9482	20658	21994	29357	14960	20900	29652	26307	19314	32660	21165	40776	20060	22515	15266	21770	22422	17334	16353	6930	21703	28327	12660	28928	2923	16738	11675	29604	22860	20472	28478	21770	19798
C24:1 ceramide (d18:1)	145668	180050	162265	190156	127362	122492	267227	123695	214253	145738	75664	98594	170054	121274	74569	116603	107757	160534	130346	128502	112295	149518	91570	53321	91049	85410	145668	107109	113891	93070	125406	141413	77710	111610	125809	171276	128609	106638	138026	165872	111022	127554	199317	191590	212666	241212	137554	131176	145668	149091	189912	132695	78284	111783	144275	216144	231773	137150	140888	129432	175798	161727	129761	126782	145668	160607
C34:1 DAG	5248	5453	10017	12335	8528	11544	3664	6925	6189	4516	9374	7699	4462	9103	5368	3743	3658	3049	3802	3544	3195	4145	3324	3112	4371	1654	5248	4397	3271	4460	4335	3711	5437	4685	4111	3264	4577	3839	6433	6447	5489	5186	6196	7362	5918	5671	6314	4362	5248	6006	6363	6009	4493	6036	7876	4584	6096	3407	5911	5023	5409	7093	9289	9663	5248	4786
C16:1 LPE	4919	2721	8197	8172	8935	6174	822	3964	4924	7927	3294	3223	5997	2307	4695	8704	5280	4586	7688	6299	6704	3846	5918	5043	5519	3934	4919	3691	6081	6656	6293	6265	6912	4604	2446	4352	6037	5614	3550	2816	3479	2673	3714	5580	2766	6308	5594	2907	4919	3085	2503	3490	2468	4461	1723	4321	2869	4756	4943	4285	8104	11684	23185	18595	4919	8775
cAMP	441780	390789	342969	345344	376970	383569	99087	173302	405068	259876	427612	392847	479243	449909	234684	425709	401394	522281	353577	418991	337432	289166	400934	232012	327207	277670	441780	422155	394331	450387	668576	376456	647350	299444	279709	370039	532422	436058	497760	388037	550954	486415	439473	634229	397868	456808	456360	448463	441780	463486	132409	494664	752677	996188	403022	491123	649118	336202	613256	402393	480136	510814	526946	469787	441780	463473
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	formula	mz	neutral_mass	refmet_name	rt
phenylalanine-d8	C9H3D8NO2	174.1356	173.1292	phenylalanine-d8 [iSTD]	6.68
valine-d8	C5H3D8NO2	126.1367	125.1292	valine-d8 [iSTD]	7.4
1-methyladenosine	C11H15N5O4	282.1192	281.1124	1-Methyladenosine	7.64
1-methylhistamine	C6H11N3	126.1028	125.0953	1-Methylhistamine	9.55
1-methylnicotinamide	C7H9N2O	137.0707	137.0715	1-Methyl nicotinamide	8.2
21-deoxycortisol	C21H30O4	347.2209	346.2144	21-Deoxycortisol	2.01
2'-deoxyadenosine	C10H13N5O3	252.1086	251.1018	Deoxyadenosine	5.19
2'-deoxycytidine	C9H13N3O4	228.0968	227.0906	Deoxycytidine	5.96
3-methoxytyramine	C9H13NO2	168.1011	167.0946	3-Methoxytyramine	6.31
3-methylhistidine	C7H11N3O2	170.0917	169.0851	3-Methylhistidine	9.77
4-guanidinobutanoate	C5H11N3O2	146.092	145.0851	4-Guanidinobutanoic acid	7.28
5-hydroxytryptophol	C10H11NO2	178.0854	177.079	5-Hydroxytryptophol	1.83
5-methylcytidine	C10H15N3O5	258.1081	257.1012	5-Methylcytidine	5.98
5-methylcytosine	C5H7N3O	126.0663	125.0589	5-Methylcytosine	6.08
7-methylguanine	C6H7N5O	166.0716	165.0651	7-Methylguanine	5.73
acetylcholine	C7H16NO2	146.1172	146.1181	Acetylcholine	7.73
acisoga	C9H16N2O2	185.1274	184.121178	Acisoga	5.66
adenosine	C10H13N5O4	268.1036	267.0968	Adenosine	5
ADMA	C8H18N4O2	203.1492	202.143	Dimethylarginine	9.7
agmatine	C5H14N4	131.1292	130.1218	Agmatine	9.09
ala-ala	C6H12N2O3	161.0915	160.084793	Ala-Ala	8.02
alanine	C3H7NO2	90.0551	89.0477	Alanine	7.77
allantoin	C4H6N4O3	159.0507	158.044	Allantoin	3.58
alpha-glycerophosphocholine	C8H20NO6P	258.1097	257.1028	sn-Glycero-3-phosphocholine	10.39
alpha-hydroxymetoprolol	C15H25NO4	284.1852	283.1784	alpha-Hydroxymetoprolol	6.99
anserine	C10H16N4O3	241.1286	240.1222	Anserine	10.46
arachidoyl ethanolamide	C22H45NO2	356.3516	355.345	Eicosanoyl-EA	1.99
arginine	C6H14N4O2	175.1181	174.1117	Arginine	9.09
argininosuccinate	C10H18N4O6	291.1295	290.1226	Argininosuccinic acid	9.29
asparagine	C4H8N2O3	133.0608	132.0535	Asparagine	7.85
aspartate	C4H7NO4	134.0447	133.0375	Aspartic acid	7.83
beta-alanine	C3H7NO2	90.0551	89.0477	beta-Alanine	7.99
beta-guanidinopropionate	C4H9N3O2	132.0768	131.0695	3-Guanidinopropanoic acid	7.47
betaine	C5H11NO2	118.0866	117.079	Betaine	8.95
biliverdin	C33H34N4O6	583.2538	582.2478	Biliverdin	1.95
butyrobetaine	C7H15NO2	146.1172	145.1103	3-Dehydroxycarnitine	8.78
N-acetylgalactosamine	C8H15NO6	222.0962	221.0899	N-Acetyl-D-galactosamine	5.47
carnitine	C7H15NO3	162.1118	161.1052	Carnitine	8.82
C2 carnitine	C9H17NO4	204.1219	203.1158	CAR(2:0)	8.68
C3 carnitine	C10H19NO4	218.1377	217.1314	CAR(3:0)	8.34
C3-DC carnitine	C10H17NO6	248.1123	247.1056	CAR(DC3:0)	9.48
C3-DC-CH3 carnitine	C11H19NO6	262.1282	261.1212	CAR(DC3:0(2Me))	8.57
C4 carnitine	C11H21NO4	232.1535	231.1471	CAR(4:0)	7.99
C4-OH carnitine	C11H21NO5	248.1487	247.142	CAR(4:0(OH))	8.83
C5 carnitine	C12H23NO4	246.1694	245.1627	CAR(5:0)	7.77
C5:1 carnitine	C12H21NO4	244.1538	243.1471	CAR(5:1)	7.84
C5-DC carnitine	C12H21NO6	276.1437	275.1369	CAR(DC5:0)	8.35
C6 carnitine	C13H25NO4	260.1853	259.1784	CAR(6:0)	7.56
C7 carnitine	C14H27NO4	274.2009	273.194	CAR(7:0)	7.39
C8 carnitine	C15H29NO4	288.2164	287.2097	CAR(8:0)	7.3
C10 carnitine	C17H33NO4	316.2475	315.241	CAR(10:0)	7.08
C12 carnitine	C19H37NO4	344.2787	343.2723	CAR(12:0)	6.89
C12:1 carnitine	C19H35NO4	342.263	341.2566	CAR(12:1)	6.92
C14 carnitine	C21H41NO4	372.3099	371.3036	CAR(14:0)	6.74
C14:1 carnitine	C21H39NO4	370.2943	369.2879	CAR(14:1)	6.74
C14:2 carnitine	C21H37NO4	368.2786	367.2723	CAR(14:2)	6.8
C16 carnitine	C23H45NO4	400.3412	399.3349	CAR(16:0)	6.63
C16-OH carnitine	C23H45NO5	416.3362	415.3298	CAR(16:0(OH))	7.06
C18 carnitine	C25H49NO4	428.3727	427.3662	CAR(18:0)	6.51
C18:1 carnitine	C25H47NO4	426.3568	425.3505	CAR(18:1)	6.53
C18:1-OH carnitine	C25H47NO5	442.352	441.3454	CAR(18:1(OH))	6.98
C18:2 carnitine	C25H45NO4	424.3412	423.3349	CAR(18:2)	6.6
C20 carnitine	C27H53NO4	456.404	455.3975	CAR(20:0)	6.41
C20:4 carnitine	C31H54NO4	448.3412	447.3349	CAR(20:4)	6.49
cadaverine	C5H14N2	103.1232	102.1157	Cadaverine	9.69
carnosine	C9H14N4O3	227.1128	226.1066	Carnosine	9.71
C-glycosyltryptophan	C17H22N2O7	367.149	366.1427	C-Glycosyltryptophan	7.07
choline	C5H14NO	104.1071	104.1075	Choline	8.24
cotinine N-oxide	C10H12N2O2	193.0961	192.0899	Cotinine N-oxide	6.7
creatine	C4H9N3O2	132.0767	131.0695	Creatine	8.3
creatinine	C4H7N3O	114.0665	113.0589	Creatinine	6.44
cyclohexylamine	C6H13N	100.1122	99.1048	Cyclohexylamine	6.38
cytidine	C9H13N3O5	244.0922	243.0855	Cytidine	5.83
ectoine	C6H10N2O2	143.0812	142.0742	Ectoine	8.9
GABA	C4H9NO2	104.0707	103.0633	gamma-Aminobutyric acid	7.56
glutamate	C5H9NO4	148.06	147.0532	Glutamic acid	7.63
glutamine	C5H10N2O3	147.076	146.0691	Glutamine	7.99
glutathione reduced	C10H17N3O6S	308.0904	307.0838	Glutathione	7.86
glycine	C2H5NO2	76.0393	75.032	Glycine	7.89
guanidinoacetate	C3H7N3O2	118.0614	117.0538	Guanidoacetic acid	7.84
guanosine	C10H13N5O5	284.0984	283.0917	Guanosine	5.25
histamine	C5H9N3	112.0872	111.0796	Histamine	9.13
histidine	C6H9N3O2	156.0762	155.0695	Histidine	9.13
homoarginine	C7H16N4O2	189.1335	188.1273	Homoarginine	9.13
hydroxyproline	C5H9NO3	132.0656	131.0582	Hydroxyproline	7.85
hypotaurine	C2H7NO2S	110.0273	109.0198	Hypotaurine	7.96
imidazole propionate	C6H8N2O2	141.0656	140.058578	Imidazolepropionic acid	7.44
imidazoleacetate	C5H6N2O2	127.0504	126.0429	Imidazoleacetic acid	8.05
inosine	C10H12N4O5	269.0877	268.0808	Inosine	4.86
isoleucine	C6H13NO2	132.1019	131.0946	Isoleucine	7.06
kynurenate	C10H7NO3	190.0488	189.0426	Kynurenic acid	5.24
leucine	C6H13NO2	132.1019	131.0946	Leucine	6.93
linoleoyl ethanolamide	C20H37NO2	324.289	323.2824	Linoleoyl-EA	1.99
lysine	C6H14N2O2	147.1124	146.1055	Lysine	9.32
methionine	C5H11NO2S	150.0579	149.0511	Methionine	7
methionine sulfoxide	C5H11NO3S	166.0526	165.046	Methionine sulfoxide	8.59
methylguanidine	C2H7N3	74.0713	73.064	Methylguanidine	6.76
methylimidazoleacetate	C6H8N2O2	141.0657	140.0586	Methylimidazoleacetic acid	8.87
methylthioadenosine	C11H15N5O3S	298.0962	297.0896	5'-Methylthioadenosine	4.25
N1-acetylspermidine	C9H21N3O	188.1747	187.1685	N1-Acetylspermidine	9.76
N1-methyl-2-pyridone-5-carboxamide	C7H8N2O2	153.0654	152.0586	N1-Methyl-2-pyridone-5-carboxamide	4.31
N2,N2-dimethylguanosine	C12H17N5O5	312.1295	311.12297	N2,N2-Dimethylguanosine	5.32
N4-acetylcytidine	C11H15N3O6	286.1026	285.0961	N4-Acetylcytidine	4.3
N6,N6,N6-trimethyllysine	C9H20N2O2	189.1587	188.1525	N-6-Trimethyllysine	11.16
N6,N6-dimethyllysine	C8H18N2O2	175.1433	174.136828	N(6),N(6)-Dimethyl-lysine	10.2
N6-acetyllysine	C8H16N2O3	189.1223	188.1161	N6-Acetyllysine	8.35
N6-methyllysine	C7H16N2O2	161.1279	160.1212	N(6)-Methyllysine	9.95
N-acetylalanine	C5H9NO3	132.0655	131.0582	N-Acetylalanine	3.6
N-acetylaspartate	C6H9NO5	176.0545	175.0481	N-Acetylaspartic acid	4.56
N-acetylglutamine	C7H12N2O4	189.0859	188.0797	N-Acetylglutamine	7.06
N-acetylhistidine	C8H11N3O3	198.0862	197.08	N-Acetylhistidine	8.44
N-acetylleucine	C8H15NO3	174.1116	173.1052	N-Acetylleucine	2.88
N-acetylmethionine	C7H13NO3S	192.0678	191.0616	N-Acetylmethionine	3.57
N-acetylornithine	C7H14N2O3	175.1068	174.1004	N-Acetylornithine	8.37
N-acetylputrescine	C6H14N2O	131.1179	130.1106	N-Acetylputrescine	7.89
N-alpha-acetylarginine	C8H16N4O3	217.1286	216.1222	N-Acetylarginine	8.15
N-carbamoyl-beta-alanine	C4H8N2O3	133.0607	132.0535	Ureidopropionic acid	4.25
niacinamide	C6H6N2O	123.0556	122.048	Niacinamide	3.74
N-lauroylglycine	C14H27NO3	258.206	257.199094	N-Lauroylglycine	2.39
NMMA	C7H16N4O2	189.1336	188.1273	Targinine	9.35
oleoyl glycine	C20H37NO3	340.2837	339.2773	N-Oleoyl glycine	1.84
ornithine	C5H12N2O2	133.0972	132.0899	Ornithine	9.3
pantothenate	C9H17NO5	220.117	219.1107	Pantothenic acid	3.05
phenylalanine	C9H11NO2	166.0855	165.079	Phenylalanine	6.67
phosphocholine	C5H14NO4P	184.0723	183.066	Choline phosphate	10.83
pipecolate	C6H11NO2	130.0863	129.079	Pipecolic acid	7.95
pro-gly	C7H12N2O3	173.0913	172.084793	Pro-Gly	8.44
proline	C5H9NO2	116.0709	115.0633	Proline	8.08
proline-betaine	C7H13NO2	144.1016	143.0946	Proline betaine	9.21
putrescine	C4H12N2	89.1074	88.1	Putrescine	9.31
pyridoxamine	C8H12N2O2	169.0964	168.0899	Pyridoxamine	8.89
S-adenosylhomocysteine	C14H20N6O5S	385.128	384.1216	S-Adenosylhomocysteine	8.08
S-adenosylmethionine	C15H23N6O5S	399.1437	399.1451	S-Adenosylmethionine	10.06
SDMA	C8H18N4O2	203.1492	202.143	Symmetric dimethyl-arginine	9.58
serine	C3H7NO3	106.0501	105.0426	Serine	7.63
serotonin	C10H12N2O	177.1014	176.095	Serotonin	6.23
S-methyl-L-cysteine-S-oxide	C4H9NO3S	152.0381	151.030316	S-Methylcysteine S-oxide	8.51
taurine	C2H7NO3S	126.0222	125.0147	Taurine	6.09
thiamine	C12H17N4OS	265.1114	265.1123	Thiamine	9.66
threonine	C4H9NO3	120.0659	119.0582	Threonine	7.56
trigonelline	C7H7NO2	138.0548	137.0477	Trigonelline	8.86
trimethylamine-N-oxide	C3H9NO	76.0757	75.0684	Trimethylamine N-oxide	8.12
trimethylbenzene	C9H12	121.1015	120.0939	Trimethylbenzene	1.75
tryptophan	C11H12N2O2	205.096	204.0899	Tryptophan	6.46
tyrosine	C9H11NO3	182.0802	181.0739	Tyrosine	6.77
urocanate	C6H6N2O2	139.05	138.0429	Urocanic acid	4.53
valine	C5H11NO2	118.0866	117.079	Valine	7.38
warfarin	C19H16O4	309.1117	308.1049	Warfarin	1.71
xanthine	C5H4N4O2	153.0402	152.0334	Xanthine	3.71
xanthosine	C10H12N4O6	285.0825	284.0757	Xanthosine	4.41
C14:0 LPC	C22H46NO7P	468.3076	467.3012	LPC(14:0)	7.84
C16:1 LPC	C24H48NO7P	494.3238	493.3168	LPC(16:1)	7.75
C16:0 LPC	C24H50NO7P	496.3394	495.3325	LPC(0:0/16:0)	7.68
C18:3 LPC	C26H48NO7P	518.3213	517.3168	LPC(18:3)	7.69
C18:2 LPC	C26H50NO7P	520.34	519.3325	LPC(0:0/18:2)	7.67
C18:1 LPC	C26H52NO7P	522.3554	521.3481	LPC(18:1)	7.63
C18:0 LPC	C26H54NO7P	524.3711	523.3638	LPC(18:0)	7.57
C20:5 LPC	C28H48NO7P	542.3239	541.3168	LPC(20:5)	7.32
C20:4 LPC	C28H50NO7P	544.34	543.3325	LPC(20:4)	7.46
C20:1 LPC	C28H56NO7P	550.3871	549.3794	LPC(20:1)	7.48
C22:6 LPC	C30H50NO7P	568.3382	567.3325	LPC(22:6)	7.43
C24:0 LPC	C32H66NO7P	608.4642	607.4577	LPC(24:0)	7.25
C18:1 LPC plasmalogen A	C26H54NO6P	508.3759	507.3689	LPC(P-18:0)/LPC(O-18:1)_hp_a	7.73
C18:1 LPC plasmalogen B	C26H54NO6P	508.376	507.3689	LPC(P-18:0)/LPC(O-18:1)_hp_b	7.4
C16:0 LPE	C21H44NO7P	454.2923	453.2855	LPE(16:0)	6.25
C18:3 LPE	C23H42NO7P	476.2742	475.2699	LPE(18:3)	6.24
C18:1 LPE	C23H46NO7P	480.308	479.3012	LPE(18:1)	6.2
C18:0 LPE	C23H48NO7P	482.3239	481.3168	LPE(18:0)	6.17
C20:4 LPE	C25H44NO7P	502.2926	501.2855	LPE(20:4)	6.09
C20:0 LPE	C25H52NO7P	510.3551	509.3481	LPE(20:0)	7.63
C22:6 LPE	C27H44NO7P	526.2928	525.2855	LPE(22:6)	6.08
C30:0 PC	C38H76NO8P	706.5343	705.5309	PC(30:0)	6.64
C32:2 PC	C40H76NO8P	730.5354	729.5309	PC(32:2)	6.62
C34:4 PC	C42H76NO8P	754.5332	753.5309	PC(34:4)	6.51
C34:3 PC	C42H78NO8P	756.5456	755.5465	PC(34:3)	6.65
C36:2 PC	C44H84NO8P	786.5952	785.5935	PC(36:2)	6.51
C34:3 PC plasmalogen	C42H80NO7P	742.5715	741.5672	PC(P-34:2)/PC(O-34:3)	6.5
C36:5 PC plasmalogen	C44H80NO7P	766.5688	765.5672	PC(P-36:4)/PC(O-36:5)	6.42
C36:3 PE plasmalogen	C41H78NO7P	728.5553	727.5516	PE(P-36:2)/PE(O-36:3)	5.4
C38:7 PC plasmalogen	C46H80NO7P	790.5696	789.5672	PC(P-38:6)/PC(O-38:7)	6.39
C38:6 PC plasmalogen	C46H82NO7P	792.5846	791.5829	PC(P-38:5)/PC(O-38:6)	6.38
C34:2 PE	C39H74NO8P	716.5189	715.5152	PE(34:2)	5.46
C34:0 PE	C39H78NO8P	720.5502	719.5465	PE(34:0)	6.63
C36:4 PE	C41H74NO8P	740.5191	739.5152	PE(36:4)	5.4
C36:2 PE	C41H78NO8P	744.5506	743.5465	PE(36:2)	5.43
C38:6 PE	C43H74NO8P	764.5169	763.5152	PE(38:6)	5.38
C38:4 PE	C43H78NO8P	768.5481	767.5465	PE(38:4)	5.37
C40:6 PE	C45H78NO8P	792.5483	791.5465	PE(40:6)	5.35
C34:3 PE plasmalogen	C39H74NO7P	700.5235	699.5203	PE(P-34:2)/PE(O-34:3)	5.42
C34:2 PE plasmalogen	C39H76NO7P	702.5392	701.5359	PE(P-34:1)/PE(O-34:2)	5.42
C36:5 PE plasmalogen	C41H74NO7P	724.5239	723.5203	PE(P-36:4)/PE(O-36:5)	5.35
C38:7 PE plasmalogen	C43H74NO7P	748.5219	747.5203	PE(P-38:6)/PE(O-38:7)	5.33
C38:6 PE plasmalogen	C43H76NO7P	750.5369	749.5359	PE(P-38:5)/PE(O-38:6)	5.33
C38:5 PE plasmalogen	C43H78NO7P	752.5527	751.5516	PE(P-38:4)/PE(O-38:5)	5.33
C40:7 PE plasmalogen	C45H78NO7P	776.5531	775.5516	PE(P-40:6)/PE(O-40:7)	5.29
C36:2 PS plasmalogen	C42H80NO9P	774.5616	773.5571	PS(P-36:1)/PS(O-36:2)	6.63
C16:1 SM	C39H77N2O6P	701.555	700.5519	SM(d18:1/16:1)	7.13
C16:0 SM	C39H79N2O6P	703.5708	702.5676	SM(d18:1/16:0)	7.11
C18:1 SM	C41H81N2O6P	729.5869	728.5832	SM(d18:1/18:1)	7.06
C18:0 SM	C41H83N2O6P	731.6018	730.5989	SM(d18:1/18:0)	7.05
C20:0 SM	C43H87N2O6P	759.631	758.6302	SM(d18:1/20:0)	6.99
sphingosine	C18H37NO2	300.289	299.2824	Sphingosine	5.71
phytosphingosine	C18H39NO3	318.2994	317.293	Phytosphingosine	5.82
sphinganine	C18H39NO2	302.3046	301.2981	Sphinganine	5.73
C16:0 Ceramide (d18:1)	C34H67NO3	538.5201	537.5121	Cer(d18:1/16:0)	1.86
C24:1 ceramide (d18:1)	C42H83NO3	648.6255	649.6373	Cer(d18:0/24:1)	1.82
C34:1 DAG	C37H70O5	617.5102	594.5223	DG(34:1)	1.58
C16:1 LPE	C21H42NO7P	480.3444	451.2699	LPE(16:1)	7.48
cAMP	C10H12N5O6P	330.059	329.0525	3',5' cyclic AMP	6.95
METABOLITES_END
#END