#METABOLOMICS WORKBENCH efahy_20230425_000099 DATATRACK_ID:3997 STUDY_ID:ST002682 ANALYSIS_ID:AN004355 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 Brown
ST:STUDY_TITLE                   	Adipose 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
SU:TAXONOMY_ID                   	10116
#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=0000f_MoTrPAC_PASS1B_HP-PREFA01.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFB01	Group:QC-Pooled | Timepoint:0 hour | Sex:-	raw_file=0000g_MoTrPAC_PASS1B_HP-PREFB01.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_Sed01	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0000h_MoTrPAC_PASS1B_HP-Sed01-BAT.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_Sed02	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0000i_MoTrPAC_PASS1B_HP-Sed02-BAT.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_IPE01	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0000j_MoTrPAC_PASS1B_HP-IPE01-BAT.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_IPE02	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0000k_MoTrPAC_PASS1B_HP-IPE02-BAT.raw
SUBJECT_SAMPLE_FACTORS           	BC49E4EF-E2FE-4269-BAF0-461F768BD95D	90217016905	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0001_MoTrPAC_PASS1B_HP-90217016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	0BD282C7-7832-4581-9089-08A32D557034	90218016905	Group:Training | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0002_MoTrPAC_PASS1B_HP-90218016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	955498F4-70A0-4D50-A2BA-619A8FED8FEF	90222016905	Group:Training | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0003_MoTrPAC_PASS1B_HP-90222016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	CFE06932-9314-4BCC-B2D9-73883D5FCDFB	90223016905	Group:Training | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0004_MoTrPAC_PASS1B_HP-90223016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	3719CB62-B551-49BE-94A0-E51DFE13D30D	90225016905	Group:Training | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0005_MoTrPAC_PASS1B_HP-90225016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	F65955CE-E49F-48C7-B861-02A2FDF6F9B8	90227016905	Group:Training | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0006_MoTrPAC_PASS1B_HP-90227016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	0559B193-BED3-4170-B045-10A2B6441CB6	90229016905	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0007_MoTrPAC_PASS1B_HP-90229016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	90CFE5A4-76FE-4458-A2B1-A66F0B60118E	90232016905	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0008_MoTrPAC_PASS1B_HP-90232016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	F0D83B29-8EFA-4CDE-B1AA-2358AC220ECF	90237016905	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0009_MoTrPAC_PASS1B_HP-90237016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	FCE9ABE6-B60B-4934-BAE5-56AF8B11ECEC	90239016905	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0010_MoTrPAC_PASS1B_HP-90239016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	1628FB23-6F66-47D4-8D82-63C87726F0FD	90245016905	Group:Control | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0011_MoTrPAC_PASS1B_HP-90245016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	69FD4884-786D-4F2A-97B1-6174FBD25D60	90248016905	Group:Control | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0012_MoTrPAC_PASS1B_HP-90248016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	0D5071F5-D166-4CF1-BE8B-EB4DF6E04C0E	90251016905	Group:Training | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0013_MoTrPAC_PASS1B_HP-90251016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	07AF7369-F082-4CA7-99D5-D973F4A162C9	90252016905	Group:Control | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0014_MoTrPAC_PASS1B_HP-90252016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	2479BEE5-2A38-4D09-B15B-B1715F561A9F	90254016905	Group:Training | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0015_MoTrPAC_PASS1B_HP-90254016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	0A4A7935-3AF4-463F-84E3-DCF07671509D	90258016905	Group:Training | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0016_MoTrPAC_PASS1B_HP-90258016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	F9BEE1FA-E2DB-4BE4-A79C-99D585D6FD17	90265016905	Group:Control | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0017_MoTrPAC_PASS1B_HP-90265016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	A77AC89A-1D9E-4516-9DA4-2BE99C8126EF	90266016905	Group:Control | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0018_MoTrPAC_PASS1B_HP-90266016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	2B969165-1A52-43AA-8FD9-39AFA62F094F	90267016905	Group:Training | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0019_MoTrPAC_PASS1B_HP-90267016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	22D700B9-EDD0-4BC8-8155-EB9C39417F81	90280016905	Group:Training | Timepoint:4 weeks of training | Sex:Male	raw_file=0020_MoTrPAC_PASS1B_HP-90280016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFA02	Group:QC-DriftCorrection | Timepoint:0 hour | Sex:-	raw_file=0020a_MoTrPAC_PASS1B_HP-PREFA02.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFB02	Group:QC-Pooled | Timepoint:0 hour | Sex:-	raw_file=0020b_MoTrPAC_PASS1B_HP-PREFB02.raw
SUBJECT_SAMPLE_FACTORS           	1CA4210C-3CE6-4A5A-996B-673EBDEB3B81	90281016905	Group:Training | Timepoint:4 weeks of training | Sex:Male	raw_file=0021_MoTrPAC_PASS1B_HP-90281016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	9F3E1040-D409-421E-B635-2572DC20ED89	90283016905	Group:Training | Timepoint:4 weeks of training | Sex:Male	raw_file=0022_MoTrPAC_PASS1B_HP-90283016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	569A9229-04E8-414A-A195-FE9E8F1B66AB	90289016905	Group:Training | Timepoint:4 weeks of training | Sex:Male	raw_file=0023_MoTrPAC_PASS1B_HP-90289016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	E4271AF1-899A-4A65-9D8D-BF18CEE3F1CF	90292016905	Group:Training | Timepoint:4 weeks of training | Sex:Male	raw_file=0024_MoTrPAC_PASS1B_HP-90292016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	2E37478F-525F-4E5E-A882-EE75FD0CFB29	90406016905	Group:Training | Timepoint:4 weeks of training | Sex:Female	raw_file=0025_MoTrPAC_PASS1B_HP-90406016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	A9CE3E3D-31A0-4443-8A7F-8FD831D79248	90410016905	Group:Training | Timepoint:4 weeks of training | Sex:Female	raw_file=0026_MoTrPAC_PASS1B_HP-90410016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	3D5BC47C-BB3D-45A2-8DB8-D7ADCD51997C	90412016905	Group:Training | Timepoint:4 weeks of training | Sex:Female	raw_file=0027_MoTrPAC_PASS1B_HP-90412016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	89D6F615-D17C-4EB9-88EB-A602940FF179	90416016905	Group:Training | Timepoint:4 weeks of training | Sex:Female	raw_file=0028_MoTrPAC_PASS1B_HP-90416016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	FE012DC0-AF32-4C70-A4D4-F042B8BC4EC6	90420016905	Group:Training | Timepoint:4 weeks of training | Sex:Female	raw_file=0029_MoTrPAC_PASS1B_HP-90420016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	6D680EA2-C62B-4A35-8B6E-2ED6A79CB017	90421016905	Group:Training | Timepoint:1 week of training or control time | Sex:Male	raw_file=0030_MoTrPAC_PASS1B_HP-90421016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	53F914B0-FD4F-4340-84A6-48341EAB3798	90422016905	Group:Training | Timepoint:1 week of training or control time | Sex:Male	raw_file=0031_MoTrPAC_PASS1B_HP-90422016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	D350D633-8D95-4783-99F2-BB8294D2EC32	90423016905	Group:Training | Timepoint:1 week of training or control time | Sex:Male	raw_file=0032_MoTrPAC_PASS1B_HP-90423016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	0DBFEB04-1B58-43CF-BAFD-9AA9915B67F6	90426016905	Group:Training | Timepoint:1 week of training or control time | Sex:Male	raw_file=0033_MoTrPAC_PASS1B_HP-90426016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	10E282EB-1DBA-406E-BD5D-81027083A01D	90430016905	Group:Training | Timepoint:1 week of training or control time | Sex:Male	raw_file=0034_MoTrPAC_PASS1B_HP-90430016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	4E974304-21EB-42E8-A729-A7FB6B406E64	90439016905	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=0035_MoTrPAC_PASS1B_HP-90439016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	6527EC12-E7EB-4F17-BF0A-0AC7CD1819A0	90441016905	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=0036_MoTrPAC_PASS1B_HP-90441016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	AEB1611A-F29E-43F8-B9F3-A2BC4F9EB504	90444016905	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=0037_MoTrPAC_PASS1B_HP-90444016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	FDA87A8D-3634-4C42-9A1A-0EA03B58BB01	90449016905	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=0038_MoTrPAC_PASS1B_HP-90449016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	CDCFA3F1-07ED-4737-A36D-15EFEC325AA5	90450016905	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=0039_MoTrPAC_PASS1B_HP-90450016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	B73AB139-7210-4498-9CCF-E1DBE6EBA71C	90559016905	Group:Training | Timepoint:1 week of training or control time | Sex:Female	raw_file=0040_MoTrPAC_PASS1B_HP-90559016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFA03	Group:QC-DriftCorrection | Timepoint:0 hour | Sex:-	raw_file=0040a_MoTrPAC_PASS1B_HP-PREFA03.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFB03	Group:QC-Pooled | Timepoint:0 hour | Sex:-	raw_file=0040b_MoTrPAC_PASS1B_HP-PREFB03.raw
SUBJECT_SAMPLE_FACTORS           	EA5C8932-9325-4DA5-96BB-50CD49CEDD10	90560016905	Group:Training | Timepoint:1 week of training or control time | Sex:Female	raw_file=0041_MoTrPAC_PASS1B_HP-90560016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	0645F621-878C-4C9B-84A6-58862BAA17D9	90564016905	Group:Training | Timepoint:1 week of training or control time | Sex:Female	raw_file=0042_MoTrPAC_PASS1B_HP-90564016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	68083256-8DAA-4185-B446-0CAF600474B5	90567016905	Group:Training | Timepoint:1 week of training or control time | Sex:Female	raw_file=0043_MoTrPAC_PASS1B_HP-90567016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	6A013AA1-4D1E-4B75-B691-6BA22D928E51	90571016905	Group:Training | Timepoint:1 week of training or control time | Sex:Female	raw_file=0044_MoTrPAC_PASS1B_HP-90571016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	B137E81D-A9DE-4E3A-8E2B-AD6C22920B7E	90576016905	Group:Training | Timepoint:2 weeks of training | Sex:Female	raw_file=0045_MoTrPAC_PASS1B_HP-90576016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	DC8B35E8-4AA8-4829-8569-F223D069620C	90578016905	Group:Training | Timepoint:2 weeks of training | Sex:Female	raw_file=0046_MoTrPAC_PASS1B_HP-90578016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	8904857C-2073-4BBA-AC7C-1EC239E5BFF7	90581016905	Group:Training | Timepoint:2 weeks of training | Sex:Female	raw_file=0047_MoTrPAC_PASS1B_HP-90581016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	1F9BD644-303F-43E7-94BE-FF6654306F5E	90585016905	Group:Training | Timepoint:2 weeks of training | Sex:Female	raw_file=0048_MoTrPAC_PASS1B_HP-90585016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	0409BED3-F9FE-4C06-9920-74F5E5CA04A3	90587016905	Group:Training | Timepoint:2 weeks of training | Sex:Female	raw_file=0049_MoTrPAC_PASS1B_HP-90587016905-BAT.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_Sed03	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0049a_MoTrPAC_PASS1B_HP-Sed03-BAT.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_Sed04	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0049b_MoTrPAC_PASS1B_HP-Sed04-BAT.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_IPE03	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0049c_MoTrPAC_PASS1B_HP-IPE03-BAT.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_IPE04	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0049d_MoTrPAC_PASS1B_HP-IPE04-BAT.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFA04	Group:QC-DriftCorrection | Timepoint:0 hour | Sex:-	raw_file=0049e_MoTrPAC_PASS1B_HP-PREFA04.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFB04	Group:QC-Pooled | Timepoint:0 hour | Sex:-	raw_file=0049f_MoTrPAC_PASS1B_HP-PREFB04.raw
#COLLECTION
CO:SAMPLE_TYPE                   	Brown adipose
#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               	ST002682_AN004355_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	90217016905	90218016905	90222016905	90223016905	90225016905	90227016905	90229016905	90232016905	90237016905	90239016905	90245016905	90248016905	90251016905	90252016905	90254016905	90258016905	90265016905	90266016905	90267016905	90280016905	QC_PREFA02	QC_PREFB02	90281016905	90283016905	90289016905	90292016905	90406016905	90410016905	90412016905	90416016905	90420016905	90421016905	90422016905	90423016905	90426016905	90430016905	90439016905	90441016905	90444016905	90449016905	90450016905	90559016905	QC_PREFA03	QC_PREFB03	90560016905	90564016905	90567016905	90571016905	90576016905	90578016905	90581016905	90585016905	90587016905	QC_Sed03	QC_Sed04	QC_IPE03	QC_IPE04	QC_PREFA04	QC_PREFB04
phenylalanine-d8	1010393	994551	963635	955610	958311	949087	1087191	1019694	981637	845905	981220	997539	967935	1025693	984053	961675	1016866	1010306	1009579	960089	996509	985739	982362	969679	987369	914702	1010393	986715	994465	917391	984547	987868	901976	963096	958348	1005868	1071592	988689	911546	912670	897812	962099	913992	880334	887518	956412	890905	1032699	1010393	1023745	1011356	947795	789072	910022	961705	1091678	917027	954457	930345	953911	951516	852569	868905	1010393	991893
valine-d8	501210	507857	499898	504914	498219	497560	494346	453758	430363	382961	423076	458866	460880	483028	470970	467351	476362	477248	491020	476365	481185	493912	482562	471929	488353	465660	501210	500327	512441	457495	501445	490459	457930	468680	484764	513933	541934	513923	441499	455864	458895	473945	482299	428502	462951	461284	446307	487686	501210	496024	495471	471191	415855	436038	471876	520832	459058	452477	471297	504047	495924	446088	453346	501210	514216
1-methyladenosine	25688	23080	14432	13915	18522	18471	21382	34351	28637	22254	16643	23733	22837	19193	18395	34563	23165	24671	38787	25760	31904	22472	13985	77675	27717	13433	25688	23972	19593	25278	18008	18378	24020	28380	18376	28463	24911	21162	25615	24378	18364	25883	23320	16015	25140	21978	28819	30290	25688	26839	25142	36571	38946	32516	30340	34216	43597	29312	37787	14988	13704	20925	22588	25688	26219
1-methylhistamine	25574	28842	7527	8007	8587	8479	14709	30702	28360	13101	24014	18029	16320	24235	18115	15392	25057	11927	36620	18536	23757	24266	14418	28604	24634	27789	25574	25032	22029	30735	18218	22507	25495	19316	30581	29383	26698	21788	12352	27903	23295	21546	16514	28011	20066	16412	16193	30517	25574	26160	19184	42754	42318	1594	35027	24918	41037	47304	39035	10554	10129	15834	15661	25574	25373
1-methylnicotinamide	536880	533468	227424	229408	333290	340479	452439	644877	667182	240183	559870	656264	370721	603065	585452	795152	503719	413610	531595	521248	528201	528065	475149	1021617	677528	471854	536880	524760	595918	328141	532045	695190	557477	559257	493239	472264	542586	620118	603731	439736	468344	303280	473908	479585	387977	376402	328597	536065	536880	536312	315262	564002	436446	506553	637675	524066	473011	612144	607149	204415	195631	365473	359963	536880	530477
21-deoxycortisol	21812	24378	68389	70528	95307	85516	4302	20529	9192	15034	16066	31475	1401	38356	3405	52297	37439	27718	44395	23033	11350	3669	19862	40007	40753	21874	21812	23438	12227	7841	15418	55215	33217	34162	44438	32946	33895	75223	28247	37370	17625	26203	14515	19111	12774	16808	29217	9285	21812	19449	1930	20878	26586	21755	33407	14946	21741	30376	17051	41126	46499	105909	100754	21812	23006
2-aminoisobutyrate	2502004	2393278	938699	759069	499754	480595	804787	782475	700702	620009	576045	438186	881431	1149988	671479	872508	4767640	2618343	3976984	4976261	3705922	1138312	594641	5071277	1367738	1098243	2502004	2436225	3019084	1404450	1029464	1054023	2147528	2433420	1279980	1922596	1860230	1136326	1008419	1126701	979348	1144005	1405252	794229	1611061	733754	1013803	6290064	2502004	2774742	3319884	5749410	4824432	3185521	7056416	3584233	6412162	4290486	5023706	560419	960511	407577	712702	2502004	2289316
2'-deoxyadenosine	520533	497147	143053	141909	29303	20876	73839	64474	307657	183955	83747	92423	81740	186853	198353	239894	316904	231714	367058	304950	330231	265394	456458	2118131	444381	181567	520533	503773	219510	226253	240998	843823	318196	272833	185782	392892	215125	160742	69868	41666	251625	292095	707482	414053	203500	512114	573920	691339	520533	478777	1094492	1021727	744337	991064	1127155	1176511	1093286	1147419	224409	202449	226100	106009	101241	520533	517430
2'-deoxycytidine	841990	838199	611174	624072	553106	542583	671845	958556	970494	954328	774374	728408	806181	904125	692028	722945	783813	527440	861082	659187	780439	672960	486719	1455441	701083	682791	841990	839592	678512	1037645	646462	819431	795883	641961	648291	711860	659217	828663	619790	959501	685467	953695	660678	850358	709312	760853	924433	832500	841990	845988	830450	828073	1024226	826555	827071	779635	947875	856725	882379	516740	539956	589973	581408	841990	844508
3-methylhistidine	91476	81617	42424	39933	33603	32992	58686	109521	102632	413850	79903	77114	165117	95513	58961	68813	70882	43137	187654	49706	69697	53609	35948	91991	46012	63585	91476	93033	63634	277441	47308	69660	77498	48884	55661	101772	62137	69408	57650	139508	73979	213571	63210	118458	89070	100155	197150	78708	91476	92635	111606	103338	233563	83747	76981	107366	130335	79637	103241	50472	50233	62422	60865	91476	93198
4-guanidinobutanoate	37149	34891	22772	22548	22730	22186	26310	27427	39325	61901	30451	39018	28780	22949	28300	44249	51235	50662	84195	38952	42318	46669	53021	45127	54443	14768	37149	36370	18947	27949	22296	29848	51774	38450	35140	42767	43530	23679	18847	36132	19828	37566	19414	29940	22215	28206	38437	34522	37149	37771	43695	28012	71768	37449	41486	64887	41425	38564	34358	20459	20725	31454	31853	37149	37169
4-pyridoxate	10659	10236	32330	31920	50069	49937	11300	19190	20212	4037	14578	15400	11950	13432	11804	12569	7873	4719	11621	8100	10697	7735	8951	23000	10788	8774	10659	11041	8058	9738	10324	9431	6012	6916	9808	7521	8307	8965	10756	17026	12837	9161	8046	16775	8701	9543	7686	7734	10659	10902	5594	11230	10323	10205	6769	9404	7936	10698	8438	27033	26654	61079	59254	10659	10821
5-methylcytidine	230007	209706	146078	153163	149475	140167	170783	245959	245803	265282	223837	212159	206647	251661	190219	197794	229117	172140	267678	208310	227722	192948	170804	340599	201455	190188	230007	232311	163086	272590	172099	211304	231331	189754	200573	239646	217119	210994	155914	239211	172187	252344	164173	209308	180453	202697	231563	223941	230007	231786	223617	263822	317772	211572	230157	229640	260394	235961	248546	135538	137510	165874	163909	230007	225841
5-methylcytosine	80707	80872	18042	17612	16160	16565	21469	52415	59815	67329	40129	40573	22912	36195	22294	31716	126510	61029	222041	89294	146214	88818	63682	264797	109422	41380	80707	84099	29231	47681	28247	47846	116560	98700	90304	154719	125731	37862	15623	38262	17139	34069	16745	34428	17172	35250	31900	131810	80707	83181	109205	124134	211505	85710	130562	137565	137337	108868	114928	11646	11542	19731	20021	80707	80344
7-methylguanine	6283	5857	2715	2358	2703	2783	4337	6528	7347	5842	4626	4217	5887	5250	3188	4455	8220	5433	10996	5190	8289	5467	3253	24534	5168	2381	6283	5750	2469	5790	3188	4918	7563	4184	4497	7512	4934	4135	2284	5384	4348	4513	3170	3597	2897	3101	4060	7227	6283	6494	4855	7443	11978	10343	6742	7609	9729	10649	7180	2088	2781	4113	3415	6283	4926
acetylcholine	37920	36953	6199	6391	4125	4353	11376	7181	8214	23363	7200	7053	47327	57044	16295	51328	47901	31166	194621	29113	49236	16666	12859	15260	21744	10761	37920	37465	10834	30717	14339	38292	34604	86125	26456	28817	30902	32275	19906	25341	15910	56723	21076	18365	23726	35225	22962	42651	37920	37267	37842	85016	110561	41740	32626	45336	71460	38875	66432	4073	4306	4656	4210	37920	36402
adenosine	6962650	6174835	1427808	1426598	600181	508605	5527826	6673894	10701027	9078012	6900205	7467496	6580008	10821258	5808830	8183273	12952452	6094674	14427216	6599517	12927627	9451182	5906448	4691459	5907013	3338455	6962650	8946570	2786259	9264329	4360130	11604670	12664821	14850511	7211503	10697434	10404080	9897091	5085718	2932635	5257367	4515742	2022801	8100454	3028410	5023865	6003064	6286321	6962650	7355314	5602141	5959178	7429391	4343184	6734339	6815535	6131208	4789268	6289374	790037	681824	645024	584131	6962650	6531987
ADMA/SDMA	37547803	36324321	9255451	8599688	5967471	6014532	5034339	10075877	11561789	31965769	6271831	5862905	19855561	11180266	7704255	11316067	30799259	13664265	55838498	10985460	34024876	26681174	11168277	83079084	10542912	5149482	37547803	38580746	5988655	34381955	5472745	8829951	56603471	15140417	21359906	56356897	35151953	8762563	5836624	31098450	17422880	25155303	8178026	27949404	18825928	27448056	34096361	41781402	37547803	37894960	50268270	45569303	69749898	42780117	47319985	61997336	68260206	42773331	57542658	4478525	4239995	6044685	6066249	37547803	37154732
alanine	404080	402356	391890	390446	176648	177487	259464	279043	313344	516508	244510	219348	344945	424699	319539	338681	334882	274763	544666	228822	398833	289132	268104	379861	228743	302992	404080	393815	259445	444175	287384	424328	461797	296936	349354	528062	292665	414481	204360	356225	294681	507838	255510	424057	271720	348439	494346	634638	404080	401308	521058	484972	651067	327088	461115	494868	526565	456500	410897	308745	313562	200271	202102	404080	414125
allantoin	13665	12801	5028	5533	8785	7251	6618	17132	17368	8436	9949	11277	10300	15571	7329	7603	19717	5178	29195	10282	18155	9300	7641	38106	11956	8310	13665	13486	5960	14827	4570	7733	18805	8322	11689	15387	11401	12430	3036	14843	6618	9260	4510	8967	4899	6210	11918	17102	13665	13378	9152	20722	28111	15401	18793	16482	23548	19941	22391	4698	4171	15921	14377	13665	14765
alpha-glycerophosphocholine	45194417	44261579	39588285	39403709	37402283	36969607	55973818	52704601	62309323	34767118	54545651	56504270	57912265	46465881	49607710	50676774	34608297	33014444	55099764	34351591	47776748	24051383	19556426	65433170	40527297	28364721	45194417	44860470	45475927	46426011	38459213	74263293	39649498	37911973	28602990	37089223	32873063	41401053	39619808	41133571	25478945	44905602	49510531	33061954	42137118	35350196	42078524	36891894	45194417	45921571	27285236	44039704	47218415	31114863	39011948	46570748	47625989	37453075	45118447	31080354	30958733	42764535	42753683	45194417	45068257
anserine	13361097	12826291	3923049	3778539	1155528	1119966	110824	122322	1438541	86353490	198331	111310	26981673	1978442	1252391	334248	6258310	101785	35374553	153097	5755328	10994470	2137289	2743050	624986	130835	13361097	13231778	991109	64474415	697506	128308	13222404	943222	5514922	28917714	8339825	249696	582700	30645139	12045426	56527758	725336	21938547	20321735	19726616	55342872	6253533	13361097	13564350	24041194	11275411	63948799	16033390	8200393	23609954	29782056	9818662	14024425	765925	719475	1066035	1073673	13361097	13369141
arachidoyl ethanolamide	23800	21120	19685	20735	20489	17160	38357	14430	17487	28727	1609	30517	5901	23751	1470	19198	17309	20618	28418	17839	20697	12642	20133	31712	18800	23078	23800	22167	22663	nan	27421	23267	2817	22769	23114	26208	24912	21523	29846	19595	39925	35143	32246	34385	45740	27220	39515	51337	23800	21294	30969	46845	3458	34183	32023	43319	38595	38273	10355	26549	26320	14428	9903	23800	27122
arginine	2044177	1847917	761747	740607	810093	787277	883791	1659762	1677357	2343531	1109021	960341	1192479	1184454	1086633	1885833	1649879	1353261	3364369	1345901	2082973	1665822	1165461	5071456	1826094	1042117	2044177	2129975	985510	2178690	941357	1421377	3117869	2038813	1673043	2944056	2558418	1591540	876345	1412291	888647	1465461	1133122	1312254	911622	1487172	1571369	2479281	2044177	2184414	2289199	2452350	3284539	2274863	2787352	2922345	2566474	2047006	2988727	753900	713606	1315305	1380562	2044177	2060665
asparagine	132871	132168	91472	91936	92694	91764	80120	109133	102384	174101	83929	82371	100646	107260	97015	139928	126126	107263	219346	113758	94347	111624	92914	267159	97618	82605	132871	129130	82497	149943	86401	102443	152119	114708	105059	186405	121353	124362	80841	118930	83429	133513	92179	110831	86810	115821	135872	160084	132871	132138	186392	189734	236129	122136	155060	168222	183942	129239	183916	70321	70722	94035	95750	132871	134463
aspartate	92749	89363	70383	69407	36993	36480	73130	153125	113542	131415	74199	71313	68817	80951	47976	67260	69019	67973	114581	56407	102518	73148	52900	889506	88252	54100	92749	87601	71234	98320	54864	65160	79289	69485	60238	80661	82161	61621	51250	70231	53653	77893	54851	57527	60384	68679	76121	73041	92749	91690	81891	82144	95606	81258	71928	76790	99454	84142	85868	70244	71609	43318	43991	92749	98623
beta-alanine	15130641	15050331	11101864	9428356	5558884	6400564	7971995	9226482	8378225	20458999	6253544	5995346	15471835	9070123	5422982	12743189	8790665	6989778	23505535	6103346	11321685	8646977	7057607	30860036	7204700	7902843	15130641	12646919	6316662	19840267	6207308	8667219	15778689	9367617	8280042	20282356	11921554	9849129	6008562	16569392	10564246	26857283	7073763	14602404	12326624	11228909	21660328	15376561	15130641	14466811	16055992	16735110	35800493	11805505	15165148	18687581	26483511	14573753	18658677	6819611	8050219	6380174	5933808	15130641	21548649
beta-guanidinopropionate	45416	41692	14019	13818	8427	7712	12909	21241	25995	106187	18113	18501	49686	25743	14998	32491	46774	30017	112939	30985	41129	44400	29373	61017	28080	19691	45416	45583	16294	72319	18302	20539	60591	36048	35780	91726	54151	18057	13533	41356	20236	68039	14241	39589	31977	31169	52496	46415	45416	45105	72849	52797	148700	51001	55987	85827	91996	52902	72061	10312	10129	10835	10117	45416	46465
betaine	26007866	25877457	24463262	24450222	17512625	17358221	18252637	18179186	21029776	15710249	17298645	15016069	13244671	21786427	15548306	24078324	31317632	25545732	26810069	25488305	30562532	26596711	21825255	57262377	23672156	13171359	26007866	26208004	14433857	15536772	12680867	20968703	41335635	29873579	28770105	31984985	28810556	21644543	14043314	22535717	14447057	14372121	16375670	19113451	13616816	16361036	20827187	34845647	26007866	25861987	29327281	32225302	30267816	26124123	32957202	28858217	36851236	32963062	24970322	20622679	20642324	19316250	19245036	26007866	26343075
biliverdin	655255	659103	372243	374349	583925	531900	286852	239848	354357	445439	384117	275079	177849	446905	230179	462257	453757	423477	1090602	489648	535322	343321	661404	2087465	1057102	494735	655255	621514	425488	577111	303889	848816	635592	524217	452295	1057947	986102	576841	287171	433259	374960	323696	406261	616048	203690	377593	430792	583436	655255	676175	463190	612094	639933	516060	791149	743013	609986	658171	683359	250914	226596	572711	572857	655255	656808
biotin	2329692	2463385	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	844448	1226759	769185	1799477	3234988	2628125	5123932	3883120	3310641	1766859	1882766	2832797	2883929	974194	2329692	2324831	nan	1324171	952458	1017572	3840565	3942996	1681459	3050036	2694898	1092235	943912	nan	nan	664801	1270025	nan	1228522	1314567	nan	2949493	2329692	2417104	2147783	4740673	3573719	2919173	4240938	4293324	6093928	3532490	4752294	nan	nan	nan	nan	2329692	2494998
butyrobetaine	1294797	1301318	1052599	1045359	857252	860632	638061	679553	952191	1435181	760949	838658	837570	985117	852509	1211590	1356849	1230982	1864972	1506441	1309386	1263273	1128173	2349653	1249657	783497	1294797	1293397	782158	1174350	738098	1003871	1857386	1365128	1236793	1679965	1440250	981898	787967	1130046	673768	971786	894343	883579	667393	1056141	1150155	1838379	1294797	1333216	1217058	1692961	1838678	1540149	1855346	1847913	1737058	1610461	1722612	802489	811158	836280	851852	1294797	1292092
carnitine	126992461	125972170	117440209	116211227	102671761	103492337	112089611	77771229	110166133	119885837	97180459	88355606	104320394	122471809	101557425	136104231	140801610	120899874	147821755	132193168	134433632	118769780	117494174	88639409	110361895	111435666	126992461	127310298	95131830	130676347	111642420	126681005	142774424	127177159	123863249	145350256	131215450	127857927	112269809	122884969	92726095	122294053	125132685	124450736	103133343	123937739	138278494	141654416	126992461	129080765	137754643	131849908	144420921	119204871	141884590	144166226	142362410	127789638	136535130	103411961	104642378	106661740	107601335	126992461	126383297
C2 carnitine	71232328	70663678	44579511	43617718	48900379	48446692	29414344	50852831	60760192	70382233	44500253	34570587	63317610	76223227	84765673	86838408	82671562	77913177	95008246	56740326	92726931	63783369	51778020	82705308	64472621	42405281	71232328	70903465	38313432	65032606	47354431	89823649	71029446	85062295	66822950	78471455	70741893	76582208	58249937	65325005	49981088	60120809	50662419	77833630	46968976	63934118	79077072	73249771	71232328	71401381	59713694	88904200	87654991	65224369	73465380	72991415	85685459	78210643	76892936	26214761	26088318	39890365	40090164	71232328	71608138
C3 carnitine	601357	621285	1877238	1876133	3186486	3211304	514897	521810	415407	640944	419799	403961	459213	438817	1137619	475202	426030	381354	627376	531995	495643	892117	761753	2586775	493804	587036	601357	592958	485985	654349	433145	493181	576931	581456	579031	658658	934804	524886	522446	461935	576658	567084	444060	908230	401876	507441	498215	447159	601357	593632	672801	532902	655690	505578	424158	556495	510921	626903	564733	1802447	1819513	3165170	3160781	601357	605720
C3-DC carnitine	128530	123983	121961	118122	101741	100441	244791	59044	94493	73358	73931	53594	171931	385597	127741	130257	177673	104396	230367	187133	146921	74778	73415	41812	56936	110193	128530	131748	77035	147797	125113	208763	139076	97468	99442	153766	98691	173015	111294	83752	47478	72664	108774	84252	52034	106726	114619	171237	128530	130051	154061	275359	193108	85959	132493	139182	109340	107255	146881	100171	98948	113579	112844	128530	132764
C3-DC-CH3 carnitine	94204	94029	108199	107173	94611	91350	58022	13545	31466	151322	27630	21623	51279	65128	71605	72491	86673	56871	219005	85564	79228	103714	105233	171515	38664	51287	94204	92204	25107	158434	33586	69896	131614	68373	96713	201288	109529	61079	40333	113524	52567	136164	41288	109695	62998	82531	196598	126133	94204	92462	151541	88160	237785	73841	127517	138571	132257	109208	99128	90758	94765	114986	112629	94204	94916
C4 carnitine	4479197	4443436	3427422	3422048	3842946	3761191	2470843	2537657	3557421	1656513	2703469	2625046	3489355	4835306	4945234	4913366	5441167	4049530	7425741	4997297	5976408	4515814	3213821	11568420	4444176	3201182	4479197	4431485	2391994	3273922	3140024	3770114	4297592	4328207	4301333	4592641	5377177	4028808	3945788	4008098	2376707	2366606	3312635	4460996	2074542	3052296	2875092	4198405	4479197	4480226	3199816	5824843	4495027	3878310	4711698	4580544	5490392	5833591	5688724	2290778	2260950	3632965	3536341	4479197	4491817
C4-OH carnitine	710652	727820	588172	579973	952449	944386	333769	553357	484419	516372	384096	250502	927765	1060662	948839	576234	729675	581853	1731510	682633	775128	573052	426706	1775298	541774	532662	710652	733023	280432	1184067	424775	624864	508661	724373	430099	740505	709562	620212	471605	534343	384131	467308	451094	655039	340408	587971	619602	559933	710652	711364	880401	1286266	1487399	702158	644075	834601	1101327	785338	742661	477543	499731	830363	848134	710652	715747
C5 carnitine	1436655	1427500	755027	760135	1057901	1063452	608176	763743	972806	391885	567459	693254	764690	1405627	731479	1572817	2057672	1258699	1619547	983299	2148631	1091837	501875	5594857	1349561	1113805	1436655	1431252	711147	818270	1017555	1150524	1934729	1375363	1424863	2052614	1052133	1338575	1149442	998640	933338	726420	1630239	786885	719921	1247845	929208	1391556	1436655	1443609	852864	2452762	1673056	1583996	1601513	1604386	2437619	1961768	2636510	495500	501334	1014035	1014376	1436655	1444661
C5:1 carnitine	14999	13921	12381	12478	29394	27106	10654	12209	10489	11151	7797	8273	9085	10858	18515	8524	11271	6763	30945	9903	11873	13512	10689	85605	15742	22358	14999	14175	12140	14528	9638	7413	13461	8673	15570	24617	17302	9349	10431	12630	8966	10332	9323	17060	6524	12103	10586	10907	14999	15766	10275	22871	24664	16569	10954	18640	21410	16477	19972	11294	10268	30552	28759	14999	15276
C6 carnitine	386967	384239	289081	287629	277631	300582	250109	208403	235061	291396	219135	221789	385084	404187	341074	408761	384965	342357	736012	552444	453959	428884	303301	463632	296146	251841	386967	381728	189744	396615	274785	280591	304978	280677	391439	380491	486041	382760	411163	490242	253230	389531	375907	431291	284006	307816	489715	391870	386967	403195	336784	452708	120199	456896	343458	419900	479990	419602	362206	184670	192077	263716	248349	386967	382220
C7 carnitine	12907	11782	3172	3019	3943	3116	3343	5124	6113	6021	5472	6676	10272	16921	9663	16748	18302	7408	24596	12297	14484	10056	8492	38263	8660	12708	12907	12339	5824	12868	10735	10026	14502	9686	11586	22508	13989	11160	9023	12331	8270	9760	9849	12480	7105	10640	11775	11455	12907	14427	9030	22505	19895	11799	15883	13356	18010	15435	24435	1352	1868	3303	3348	12907	13041
C8 carnitine	82694	83844	58102	60643	38078	41847	51733	56982	50661	87862	27971	33026	50499	84476	25976	74855	62877	46571	266860	73395	93118	69917	31716	164324	35858	41490	82694	81485	27604	153066	40059	61385	62278	50689	92526	132633	82598	98205	85082	106245	42109	131234	75547	93978	60086	79856	233071	100821	82694	84634	97355	118364	67134	109031	94150	135021	187980	92201	103083	29589	28083	40150	43419	82694	82270
C10 carnitine	139818	140176	121120	116689	108436	105627	122730	111986	108816	217628	88415	63696	112427	140404	60700	119453	114089	104245	288230	119318	169592	120143	85365	204044	122939	79381	139818	137684	65630	246453	73527	122748	135298	99501	119717	200917	170366	128657	125294	180783	77630	165341	127134	98204	90584	112123	209091	150681	139818	147026	126712	195561	136282	163829	148075	184414	211622	166579	148162	83169	81317	83910	85949	139818	138575
C10:2 carnitine	13616	12556	117321	116648	77781	77851	216317	9019	6157	594	2761	1889	3753	4470	753	2760	5032	6637	3121	2076	7998	9072	nan	nan	6305	6253	13616	12001	10903	7000	6224	17162	6410	1837	6230	8974	3533	21989	54926	17570	3479	7783	16610	6350	4089	16116	9367	11670	13616	13775	9558	15796	3424	16247	2667	21460	9347	11901	9298	85296	87773	86329	83409	13616	12070
C12 carnitine	293205	283978	196979	194778	151373	143996	203720	253005	232184	411855	192439	143738	218250	332177	116416	275911	255227	220035	596703	250300	331879	238643	204711	554916	288033	180855	293205	291880	154300	545081	156738	247007	280425	214538	277574	378343	335108	233279	194841	350030	152995	290778	227317	193821	162215	218240	410178	336145	293205	293300	256418	450865	313200	322458	326603	339507	429314	363449	295598	136007	132973	134846	135536	293205	298104
C12:1 carnitine	90483	86551	64073	64071	59987	55012	63903	91568	100730	124156	68767	53547	107775	136660	42461	85192	60903	51685	185729	69824	76206	57710	49633	81056	90573	68789	90483	89260	75373	186090	58154	81419	73055	47435	70091	115325	92393	67301	73305	110570	46362	109582	71260	56150	56375	88208	146686	90141	90483	90501	84361	150045	93890	93208	87592	100130	118560	72275	66604	44054	42643	45589	48172	90483	89297
C14 carnitine	1020189	1028517	834054	809848	725179	708037	787412	1081391	980921	1370883	907297	715427	862771	1300218	377293	918784	954089	823862	1819318	915847	1132728	837515	644105	2350717	1152503	614363	1020189	1023547	695586	1902087	567678	846324	960877	783285	872529	1114801	1056632	741528	706735	1200740	513638	879827	757450	558523	553787	758452	1210332	1324875	1020189	1021882	866268	1658123	952514	1129435	1181021	1136078	1296312	1163711	945225	562360	575504	637187	627814	1020189	1023683
C14:1 carnitine	385432	388213	373751	363487	323696	320082	339064	434349	407267	672847	308075	236390	436355	523843	167783	300321	276636	233606	784362	278405	338379	279752	202725	753252	354864	252683	385432	382700	307218	795846	212985	280873	337929	208236	365198	436312	331225	254757	265695	479956	201358	444915	265514	257187	255113	290112	585862	456470	385432	388476	336579	689064	386637	475004	393821	415235	560676	406010	335413	280611	281068	251830	248373	385432	392118
C14:2 carnitine	166608	164698	129390	130097	106761	107445	203020	171099	160117	242472	102783	92920	156268	189643	62901	136045	110010	113048	257243	96263	156588	120641	86977	151682	125847	103337	166608	166077	112654	382506	101587	181403	165518	79962	147193	216974	148813	142774	179691	241048	91617	188761	157659	129057	102857	162216	296044	201893	166608	168400	172307	256457	138401	194329	169964	225821	244067	188654	155169	96262	95272	90496	86630	166608	170996
C16 carnitine	2931329	2932292	1520074	1539255	1867656	1962811	2425003	5950208	4195501	5806397	4195119	4030667	3598246	3534388	1093215	2388364	2171710	2213725	3718488	2377827	2805631	2396691	1791385	8831086	3813332	2576737	2931329	2986872	3510222	7469639	2222415	1749438	2170596	1912262	1923536	2268023	2621363	1859681	2007424	3954435	1783112	2706432	2240162	1721979	2347429	2244013	3564087	3226100	2931329	2917004	2202785	3299918	2342551	2870300	2444808	2060903	3162363	2451298	1940490	1386755	1350061	1644280	1671310	2931329	2991492
C16-OH carnitine	259553	248100	182606	175074	234969	228049	272264	839681	729262	294790	550823	402928	567877	647543	148801	233717	193001	127711	324026	137090	243854	91652	74318	236894	287449	281127	259553	263948	677107	234030	257507	310351	166283	142721	119734	179087	132836	239275	254183	202200	100543	120711	191398	95879	127551	239229	164976	178898	259553	264990	120907	487297	222317	165658	158631	150800	179314	159595	200955	133966	140399	240956	232054	259553	250159
C18 carnitine	2210689	2240059	1579566	1576863	2402604	2376684	1635688	5001802	4175814	2662437	4244452	2935331	2627219	3011352	897894	2108799	2237873	1700751	1962919	1733152	2306319	1524395	1229369	2603412	2870489	2942352	2210689	2179302	4028061	3257288	1974190	2254666	2005237	1507776	1559904	1886875	1664819	2079264	2496218	2233915	1517930	1366662	2586086	1178833	1533864	2304061	2287512	2137499	2210689	2224581	1648847	2718455	1513325	2051071	1824626	1456342	1715826	2188523	1495868	1146804	1169883	1855409	1839385	2210689	2238927
C18:1 carnitine	1660058	1652534	957891	958262	1372775	1353001	1401031	4201730	2456282	4224088	2786660	2512267	2028805	1962257	621644	1000662	1148215	917965	2409160	1404732	1107820	1391678	952749	6712967	1977697	1297240	1660058	1675785	1821908	4531090	1167518	805217	1169828	783703	1012078	1076683	1422576	867453	1174059	2232705	933374	1538309	1139659	857861	1303936	1036030	1835251	1948007	1660058	1661874	1222507	2026977	1167965	1574611	1590838	1111897	1618043	1246652	1085297	805138	816815	1098125	1080145	1660058	1651967
C18:1-OH carnitine	197043	193525	152084	149257	267510	255340	229124	911906	565917	281834	452632	404113	409784	456577	86176	146996	119054	81537	267961	124091	135943	82780	59430	261618	233077	201236	197043	205416	456549	203102	180574	160283	124550	87736	87532	140862	109609	129945	160710	122495	69138	98123	135066	73154	96695	129938	114898	142389	197043	203905	96549	399971	154399	117419	125415	136740	161954	112051	163485	139332	139789	255331	259326	197043	202340
C18:2 carnitine	1143521	1164153	586110	575027	659425	661934	1257984	2553385	1647826	2826615	1542631	1604637	1461172	1511645	409750	956136	797074	656351	1270685	728385	804960	811059	634691	3021270	1147715	1111636	1143521	1180035	1522804	3861202	957528	718665	859387	571374	804189	993227	935678	864865	1148046	1826689	729375	1234679	946980	774115	1038220	1031268	1798747	1278290	1143521	1124088	977786	1186623	878588	1163177	1060095	788614	1183940	825356	771695	512968	505866	541243	548413	1143521	1162465
C20 carnitine	456738	467926	162065	149921	363987	377009	183095	521089	373935	226967	421690	424322	247582	304805	84005	210659	320344	194408	1587285	902103	239906	1106809	721147	652755	849292	1086762	456738	429028	247535	1435555	256428	137437	252108	332285	338618	517327	1251398	193438	216948	300641	136017	137072	528324	109437	79318	469002	135869	249815	456738	447386	708180	263469	654810	159867	318644	358060	170491	300465	187300	116132	113339	287760	282341	456738	462863
C20:4 carnitine	649650	643019	378443	374694	266763	286670	843211	886353	1060432	551458	703180	721925	697801	1030132	199621	623282	889300	575281	428840	516795	656606	425290	391921	549008	702025	495839	649650	636024	688738	769692	582692	642199	707544	501133	657983	584654	446998	779939	980865	582694	349553	409840	713334	312062	492077	635693	736000	875306	649650	657386	525514	824554	476862	626245	729060	546544	635728	699292	596416	268155	284603	235958	257400	649650	671757
C-glycosyltryptophan	332902	346287	184604	210715	212680	184734	193174	475485	402004	81725	285584	351329	198070	369016	178582	235184	408724	244402	491971	307979	498714	293862	187045	1951664	341699	304263	332902	309301	322285	225415	286094	294213	247900	284160	237262	313904	304428	222826	199860	301573	212395	254437	221533	312105	202041	186791	242634	379650	332902	332295	223323	465453	333591	425009	365968	322489	418357	455672	428936	147342	148298	183034	205645	332902	394983
choline	23924343	24190582	17130019	16873850	12775538	12443578	26624714	21014357	25473883	9323436	21080213	22123729	20507838	26397142	16731446	25633720	26078520	24326271	28266817	28950294	27372318	18266671	19544439	23431325	27538363	21396612	23924343	23672938	18958165	19586161	21936662	25802162	24076528	29436446	21250650	23575878	25846747	25247925	24297108	19789253	13761603	14539614	24210954	15530817	15992693	20900006	18421205	25805147	23924343	23783280	20278498	28010096	21234611	21040802	28597795	28480699	27179296	23794465	28106770	15147544	14984359	13934224	14034130	23924343	23794844
citrulline	253197	247870	127717	129699	111760	112082	91820	132708	143716	230431	124622	127704	157209	154761	107576	172507	344406	198891	375242	220230	264432	244913	233907	362713	204778	109411	253197	247878	126159	219092	103751	156121	383546	231992	247756	429218	270788	153103	105804	209873	147074	231520	110581	181905	140839	172236	220472	316551	253197	246333	339952	326612	562892	302911	311173	390239	418611	369208	366434	111832	107747	118682	129214	253197	261035
cotinine N-oxide	5479	5717	1824	1892	1573	1493	3101	9209	7046	1586	5684	5064	3809	6221	4229	4312	8946	4018	8338	6415	6800	5856	3797	13047	6142	4767	5479	6065	4181	4494	3848	3082	6013	4229	9119	6300	5947	3151	3116	5067	5329	4689	2210	5747	3970	3738	2893	9367	5479	7295	4987	11174	8690	nan	8036	7900	8231	9283	7610	2229	1934	1966	2152	5479	4738
creatine	29058651	29062541	21822670	21687441	18447355	18335182	11640921	12334990	16958170	75954827	13765048	12942937	33111381	17094764	17661313	16884510	26040218	14797734	51914801	14536976	23761761	33033004	19923766	17936595	15789052	14184218	29058651	29170017	15404413	54411524	14677480	16424725	30266261	16741122	23639390	45218229	26427262	15391178	12702222	36548342	27113094	51865265	13992992	37622286	32598286	29514231	48891014	26475436	29058651	28766013	41518933	28776173	63738229	32973395	28304133	38271900	42878272	26632088	32311424	14844466	15320187	17852442	18051024	29058651	28995351
creatinine	1093927	1105501	707849	732294	750304	757167	351781	581759	609699	2145931	484046	503901	1380199	511696	439957	338674	702789	338007	1660278	414565	669870	969257	460309	754902	600468	482796	1093927	1142794	527883	2147225	448448	445318	1015176	457117	811245	1858182	971299	494814	302020	1287867	962818	2140050	320401	957882	1326526	961333	1706709	670503	1093927	1104361	1480084	1051591	2754724	1190625	754110	1608496	1296735	846606	942185	347878	342809	461630	447308	1093927	1091769
cyclohexylamine	184581	180666	116774	116979	115621	113442	152651	111138	174984	345603	783065	218407	1141851	81810	364507	49671	455152	106141	63059	69585	122013	481514	192124	55310	120036	199950	184581	187968	87251	80865	78178	105627	363919	85548	77246	121710	116442	121417	66369	543030	109739	72586	100674	107745	95254	72522	104230	83499	184581	182372	78405	87910	237065	97193	110035	212744	72413	131315	121881	140147	141547	119176	115902	184581	184746
cytidine	671019	640315	352237	367192	245499	231784	685395	1279898	1112692	828924	633795	557154	475145	702174	572966	731983	828731	530073	1024343	591993	800300	529146	369929	2801514	688879	372275	671019	647842	385534	522285	382546	506321	741665	651489	548680	744235	525170	538156	386186	437045	333538	359284	369956	424221	265301	451523	423997	745430	671019	659318	537430	742687	663107	562863	820311	691258	766190	599456	680468	307256	291795	349067	339675	671019	631306
dimethylglycine	33154	31477	21175	21991	22451	21985	22330	29807	35007	30340	25407	25798	25882	34105	21456	27168	39072	23981	48925	30954	38370	24870	21716	131879	29199	21216	33154	32885	23912	32983	21268	27210	32633	28709	24726	30297	28182	27918	20336	31086	23537	28851	24805	29380	24189	26003	34146	33891	33154	32742	27450	42793	55326	36740	42466	39969	51125	48838	43508	19092	19517	25029	24319	33154	32640
ectoine	22613	22247	17809	17982	21991	22185	10373	12755	11998	31903	13520	15225	15405	12757	12105	11763	15751	12323	30927	7761	15377	19429	15418	34813	16112	5334	22613	23726	7839	19896	14925	18953	14621	8668	19144	17446	14639	11934	8286	22276	12662	21235	17633	20853	12481	14993	20412	29258	22613	22929	49581	30766	101951	56516	26657	57009	33586	42209	38228	14931	15237	28424	28740	22613	22618
GABA	3965061	3521038	1412938	1223772	591434	578336	1793339	3545448	3557874	1025999	2484200	2470164	1436863	3618930	1875381	4525825	5618471	4162023	4790916	5840282	3985257	4397438	5360681	4306416	3545906	1645041	3965061	4215723	1990916	2362228	1839254	2187180	5135947	5117827	4111122	4784408	6060128	2748579	1621621	2781634	1505767	1917299	2709706	2899416	1591889	2492274	2678010	6749626	3965061	4086647	7246010	3608988	1470632	4168560	6788640	5376894	5036052	4573818	5246611	1325401	1368122	1330606	1470526	3965061	4151338
glutamate	1631543	1627798	1027274	1012682	487286	493174	1143821	1626123	1578932	1145292	1429650	1387354	778514	1498652	877519	1443193	2167466	1277083	2038676	2296060	1619667	1950906	1898322	3804550	1547321	1224374	1631543	1612932	1249454	1299544	1108925	1051963	1907503	1409878	1575211	1857467	2030921	1311852	815396	1233482	826168	990573	1059656	1134877	728028	1184698	1092893	2411098	1631543	1676065	2671252	1539825	1010919	1515625	1775898	1717924	1389484	1708296	1465724	815783	833430	565575	555081	1631543	1623859
glutamine	3607576	3554441	2175357	2149641	2200453	2130133	1543242	2246370	2067513	6496939	1599011	1615395	3011926	2760632	2108221	3169845	3993619	2524905	6170588	2306766	3095314	2976644	2182942	5996111	2051790	1710786	3607576	3554008	1695559	4961749	1728067	2312136	5049974	2396650	2685609	5562145	3091971	2690786	1688368	4006686	2441473	5042213	2166084	3429513	2543822	3123407	5336931	4857496	3607576	3667014	5737082	4251212	8370405	3667056	3961359	4955301	5916167	4058313	4488173	1710067	1710493	2238696	2203443	3607576	3608534
glutathione reduced	1838764	1835970	1667904	1616581	1536591	1518489	1081509	2254701	2211334	850185	1361675	1901379	1398252	2303999	1317511	2606670	3167385	2560299	2889504	2491716	3086161	2141951	1638906	5610428	1191668	799009	1838764	1816006	1865390	995675	1549965	1430346	1655443	2833761	2128298	1807836	1336074	1514042	2537450	2298770	1298766	2178970	2875720	1907039	1410542	1653679	2016360	2944519	1838764	1767255	2611236	1414925	443110	1527103	752087	1120206	6819895	2770645	3895847	944688	821858	200951	153113	1838764	1656014
glycine	81780	80521	42795	41992	38049	37377	33800	72774	68353	115433	47238	49980	87695	58966	41986	55448	70410	42899	125706	46750	75486	62088	38997	168466	63300	46271	81780	81735	46177	117653	40092	50980	81353	55962	61291	110044	72132	57548	37375	91702	49271	118217	42242	79851	64325	58005	94632	84175	81780	79836	113528	108781	182180	87267	67767	108147	130264	77471	96339	31042	31513	44159	43600	81780	82259
glycocholate	15705	17727	11006	10410	153	194	7812	3572	33302	1318	3819	3098	20165	1149	1927	6	34568	22379	37895	19491	4612	12035	8593	31512	21015	376	15705	17094	10	2151	11	10	15221	8067	36752	7334	17093	20	267864	29	148	4	8	9845	8741	nan	395	2666	15705	17514	3278	40779	27779	38735	1	9103	15459	7014	25806	10348	9600	434	247	15705	13618
guanidinoacetate	7378	6576	6128	7012	7703	7324	6196	16960	16389	7148	11767	13094	6956	8634	6016	6376	8860	6369	7408	4792	9378	6095	4930	23338	10093	6072	7378	7794	9335	5809	6006	9800	6477	5387	8270	5378	5383	7310	6252	6502	4752	4757	5986	6052	3644	5448	6165	7983	7378	8145	5660	7313	6839	7112	7770	7557	7073	7807	6783	6312	6308	9488	9698	7378	7273
guanosine	281204	272897	230965	230512	235755	228941	402177	752441	848107	488020	311860	367558	250403	392923	269762	233280	349653	154053	417556	237249	341184	238384	145610	225738	357086	151590	281204	282204	166445	383900	197975	440899	238066	373726	216403	293477	308405	438213	238402	95056	220629	174339	76018	304032	115076	172127	193821	203144	281204	281745	187834	313340	271646	189065	222630	236597	195827	206657	236199	287458	289397	274940	277881	281204	291008
hippurate	1178179	1254756	882390	852024	1307763	1025989	601143	1103824	1295218	1182610	1063504	778581	1373866	1031568	1180937	666917	1190029	868314	1750785	910262	1509196	1463131	1204663	4862682	2435576	917503	1178179	1141714	795540	879744	899534	878944	1371603	1128722	992459	1235234	1297711	652047	282967	224415	522464	710479	663914	1030390	661998	1109407	484797	640182	1178179	1143060	427113	479411	2198035	1461603	779407	1145014	1011169	1866374	1438889	657808	687184	1664636	1595444	1178179	1122124
histamine	9533287	9365224	4801209	4786477	4834979	4790771	6933451	11817459	10536778	5788430	9237996	8292109	6676059	9883338	7841378	6575438	10982743	5845662	12046786	8853812	9271202	9775144	6620600	9242961	10029699	8723700	9533287	9531249	7525408	9726704	6466440	7621262	9865257	7832541	11385321	10140577	9667030	8424541	5407558	9601820	8390907	8034320	6857152	9892050	7789753	6987052	7123081	10884317	9533287	9572183	8706087	13847065	14130041	260372	11800826	10319550	13564571	14368082	13119044	5165246	5086909	6613452	6537407	9533287	9480777
histidine	379904	365145	166976	162889	155501	152322	161146	243988	223738	712295	177929	169819	297327	220303	198704	362009	329207	223754	814873	240651	314381	346176	204075	656072	238290	157045	379904	379616	169311	604283	177198	182470	523575	319764	273674	700846	427705	246356	142081	394783	212036	540892	204495	299853	259267	327141	502802	431929	379904	382628	637446	492782	1152580	625234	404515	606117	761078	377649	625590	119136	113134	174551	178559	379904	386874
homoarginine	2751	1730	532	734	626	334	602	1035	2342	4761	2058	1731	1627	988	617	824	5121	1775	3833	790	4342	2215	2154	6609	2165	1154	2751	4954	1412	3262	710	2035	5230	1737	2911	3953	2309	1151	1020	2654	951	2265	922	1945	1127	2019	2201	4229	2751	3444	4470	4283	13593	12702	6118	7375	5123	4358	3903	544	395	919	817	2751	2615
hydroxyproline	72520	69641	39643	39266	36587	36278	44557	57120	63033	132610	51504	55222	100463	72728	49587	56812	74290	39440	89501	39777	58411	52903	40612	94070	38667	61896	72520	71620	69573	119505	44649	58088	73087	41958	48749	82022	51759	63524	45609	101446	56638	126461	45459	87737	58653	62982	108278	77380	72520	71546	90677	81144	158931	67571	67779	88712	93566	74367	70243	30838	32062	38964	39921	72520	74598
hypotaurine	93193	90771	21638	20964	19348	18754	9400	209656	93780	136721	69205	65982	38518	33834	17157	24396	65893	52454	130978	45347	132539	67936	47011	1966857	106671	19408	93193	92906	47626	47482	19485	13610	63675	36476	55340	109004	47577	15441	14341	51412	21879	69536	19097	40089	35260	20834	44478	56968	93193	93645	39309	71266	107839	47956	65634	69056	78621	71604	53882	14837	15520	19925	19159	93193	92191
imidazole propionate	35208	34956	19372	18238	14167	13811	27909	28086	36147	42880	23492	39181	34344	54597	18736	33595	26753	12298	47636	51213	18703	26123	23985	36916	22293	46405	35208	34017	60351	48036	29175	35376	77705	18808	25089	21530	18003	29065	31489	36496	24159	54657	27170	45202	44221	28350	56338	18642	35208	36983	19229	47943	47557	32133	33096	40119	28907	45100	24972	17431	16638	18061	19269	35208	36802
imidazoleacetate	32105	32032	45005	44980	81752	81010	29605	66149	45767	32757	31400	21823	28520	47381	39002	41893	15337	13739	48527	29903	24127	13442	20178	34218	32856	23874	32105	32193	30888	42602	20242	35586	27601	44986	30266	22320	30978	42096	30842	36565	38399	42706	16252	54348	33386	23745	23593	26901	32105	31591	17595	40412	18408	5247	18630	26640	26129	32618	35717	61977	61836	141779	140934	32105	31353
inosine	4480990	4617944	6467938	6569649	6744785	6711140	5121889	8515106	9998554	7138536	3865033	4253896	3009021	3851879	4219436	3002018	3572269	1977118	5238314	2967813	6801153	3437433	2638362	3992828	5926618	2400661	4480990	4357571	2732777	5209078	2327615	4546519	4731721	5502499	5737004	5861678	4978730	5137484	3911098	2487234	3352806	3143859	1493019	5065499	2331474	2532796	4079709	3528268	4480990	4310137	2850002	4034850	3316769	3249941	4061343	3750886	3894759	3131523	3292420	6184964	6273310	7400806	7350331	4480990	4290068
isoleucine	91665716	90680829	52011459	52450648	51872400	49796676	50640356	80333276	77611881	80648390	60544187	58925019	57245879	66110807	56258420	99106627	80350025	71272058	169618084	97980933	91879368	88622503	57296421	279433324	85473216	51047977	91665716	92658517	47179749	89930730	63825034	67188000	103821776	93581523	62749847	121591126	105273979	77221604	52437494	66618342	50312777	76380815	66225810	56435258	56789094	70631003	67235029	111119085	91665716	91966939	98894772	128263911	140495360	87229036	106537111	122125396	147270966	99046096	139679084	41760068	40400441	57931986	58102612	91665716	92603497
kynurenate	37515	38267	14205	13988	16442	16055	13975	2452	10267	596	nan	194	73563	2572	286	164	25521	46829	52207	3996	46511	48611	6914	40487	88879	716	37515	36837	63	23325	35358	18940	53628	273	457	59970	42109	7481	nan	12885	86614	11215	26848	72	31991	nan	nan	13918	37515	36617	3194	3117	34153	296080	20377	2206	43163	370683	7187	35172	37388	10890	10714	37515	38126
leucine	154685685	153845784	86416937	87073174	83269470	83868056	86191731	141809639	134284159	131762366	105933286	101162216	89547105	115787220	99525980	167900184	143124403	122835370	269847551	152611911	156458272	145680575	96735919	506688265	144572499	86826489	154685685	155037537	81582487	140199839	103571316	112581912	159163362	159054795	109137064	201051634	171186932	123238699	90576336	111003102	86416677	123573824	111987583	98471181	88700316	116017970	108920925	197370140	154685685	158376984	174924227	212614026	229815029	146429527	190469248	211962723	238321901	169010741	220047136	68398095	69218589	97567055	97349515	154685685	154968580
linoleoyl ethanolamide	282829	280121	266406	259550	246354	240184	309123	164375	223048	219393	143029	248183	119180	274683	132003	277132	215336	242730	295073	261418	244139	204929	310523	274420	236728	265354	282829	265226	261500	150516	264273	330053	235151	275904	281847	325648	277011	251904	292299	208942	364192	348481	332103	353468	351678	284416	345949	545472	282829	288678	486776	459272	191226	362829	431914	473986	373285	395813	171266	257598	257620	201522	199061	282829	295905
lysine	16872	16478	7473	6476	7109	7307	7534	15795	13177	24067	9530	8415	9731	9032	7877	11730	13750	8936	28831	9582	15359	14626	7379	52625	11701	8052	16872	16286	8592	18165	7043	8177	18937	13309	11087	19172	13505	9417	7149	11704	7465	10895	8850	9435	8051	10652	12851	21479	16872	17409	25224	27665	46348	27737	28776	28101	35534	22270	29385	5091	5201	8376	8079	16872	15183
methionine	208009	207859	113878	113405	126950	122307	130838	208805	203413	199850	150017	144155	138588	173452	139503	242581	195821	162006	355310	183429	202722	188846	136443	590792	192007	126376	208009	211884	132885	196998	135462	155149	238659	215688	166740	292135	230142	180981	128172	157406	116974	165160	154618	147883	119754	170509	158751	244630	208009	209074	232656	287611	288393	204585	256085	289884	342103	231238	317791	85353	87967	147361	146242	208009	214182
methylguanidine	1425	1309	727	829	949	899	995	656	1012	1322	655	1006	1074	956	967	1293	1267	1206	1771	876	1315	1346	1583	1385	1270	1497	1425	1739	1577	1410	1245	1434	1824	1124	1543	2124	1541	951	654	1410	826	1179	673	1212	760	1075	1421	1948	1425	1607	2099	1641	3778	2030	1926	3231	1885	2294	2361	777	749	1090	1130	1425	1187
methylthioadenosine	855913	914668	674349	699822	645508	663878	203459	372206	431663	430817	302678	297337	296490	507457	464823	930431	732051	640664	670168	605303	713463	454460	594023	1128895	863049	562074	855913	898121	489118	690420	532465	686783	960084	890171	897775	1569436	993788	766703	402149	492567	367089	528607	462412	644909	563233	630708	709936	866402	855913	914218	840630	829207	934161	818661	1150495	1335094	709266	622204	695640	455435	459805	656292	655973	855913	877446
N1-acetylspermidine	200569	201202	94939	96338	95120	96069	112197	319705	227348	186455	139350	149592	103452	141282	100934	166069	181124	168870	261651	204385	288491	134863	130985	1955059	214829	104563	200569	205632	126348	124654	99357	135946	185241	170101	197666	162628	182506	127861	103576	119457	84854	84985	121380	123875	84050	108516	109220	190054	200569	206189	133406	175763	164917	243595	201448	226398	198586	190110	210090	89081	91269	104211	105833	200569	193304
N1-methyl-2-pyridone-5-carboxamide	25598	24580	16951	16500	18343	17406	16727	23511	23280	26483	18207	16700	22168	26012	17660	19972	28768	17355	49908	28029	34426	26864	18518	64462	31270	13960	25598	25046	16250	23105	16746	20075	25788	23036	17960	31386	26407	18313	13457	17793	17370	17592	13990	18396	17906	14502	21937	25571	25598	26368	17015	29735	44600	31272	39299	32771	32731	38337	32303	14816	14747	20426	21319	25598	25398
N4-acetylcytidine	50686	47056	10758	10095	8770	8166	16899	47597	42950	58801	26565	24538	16552	24815	13882	21778	91708	54562	123762	61135	101499	50996	39934	132961	61690	29469	50686	51460	15250	35107	16003	23758	48872	61981	50900	94338	60130	23995	12517	20620	12329	24300	11983	21288	12559	21077	20757	78030	50686	52848	68137	82154	134692	67090	78351	79324	104253	69025	88518	7610	7926	11419	10967	50686	49530
N6,N6,N6-trimethyllysine	249331	236128	116270	114149	90478	93542	106247	140220	147441	599726	128090	107908	219245	147603	129193	161212	230631	141055	625387	148940	219229	195091	142397	445049	184861	91847	249331	244134	86499	401863	87751	125223	295829	173183	156070	419133	256087	143646	94185	306324	152028	361294	133270	230505	202994	203022	350404	259905	249331	260670	358973	312052	966797	306786	305321	454364	527255	290626	374764	94902	91278	118295	116780	249331	254174
N6,N6-dimethyllysine	443813	468783	167614	161528	165992	166026	162146	566988	538611	769569	225493	218677	228402	251989	137398	190804	321631	241352	710957	208025	554158	312839	148950	4898019	357558	188912	443813	454446	161222	487203	140046	196169	355806	193666	295259	419051	272712	188653	88100	380591	181382	318702	127989	241135	222743	205067	332515	345325	443813	429601	436083	394231	977418	502758	426661	473093	662002	535926	468709	140291	106959	222066	242028	443813	440901
N6-methyllysine	6311	5657	685	960	579	451	566	684	798	15203	901	670	7890	946	685	652	3067	619	22512	829	3550	5253	853	3363	865	562	6311	5635	552	15948	646	596	6881	776	2475	12705	3992	575	553	12166	3187	13017	388	5937	5145	5040	11667	3721	6311	6391	9568	6871	31250	9108	4444	11550	15871	5316	11764	491	504	931	868	6311	6581
N-acetylaspartate	6914	7673	2267	2019	1869	2067	2992	8317	5974	3215	4680	3101	3023	4732	2527	2798	3848	2421	9487	3789	6242	11786	2984	8978	5649	3053	6914	5700	2300	3099	2533	2750	4105	4263	34723	4587	5175	3283	1984	5536	3281	4550	2748	4646	2228	2797	2595	11312	6914	7708	5698	18222	13964	14717	6088	4913	10837	22190	7077	1572	1822	3056	2916	6914	6666
N-acetylhistamine	9889	9305	5612	5909	6548	6588	7022	10319	10604	6083	9924	9112	5933	10488	8190	10797	9205	5861	11758	11944	9459	8339	9452	11357	12377	10866	9889	10281	11249	8548	7638	10353	11728	10173	10746	11722	10854	9640	6770	10586	8743	8738	7989	10460	8160	8908	9054	9764	9889	10899	7703	15320	13924	4666	12500	13322	14001	15259	11276	8407	8134	9719	9357	9889	9774
N-acetylleucine	15442014	15552651	10177061	9880089	6992665	6736412	21050810	6454386	7084578	14949747	11568671	15816016	22587510	10809100	22767454	6427521	20794741	6799466	6192883	9637951	21948465	34655756	10768629	34467202	12271187	9287933	15442014	15557835	10365868	7429968	10012268	7305383	8704054	10088734	5310064	13814262	15982073	8624821	23028300	19516639	9141977	17847333	20244901	11437364	9427449	15715778	9208527	13028519	15442014	15804325	7423530	12513113	13144795	23365148	15987598	41675722	17230241	22410723	15021571	13206271	12985375	20493676	20396392	15442014	15640732
N-acetylornithine	44627	41504	30374	32148	22846	23838	16641	30831	38163	74000	27472	33686	37382	32571	23253	31891	34761	24123	88857	26375	40781	43634	27264	65713	31014	22308	44627	42168	24479	61053	23834	33278	48667	32453	37037	69193	43878	31493	18812	52339	35051	74450	24543	43704	38601	37583	67231	50272	44627	44632	54180	54510	90510	41962	40318	63232	58709	43275	51593	24098	24676	26587	26742	44627	47943
N-acetylputrescine	1503	1556	540	474	552	580	906	2383	1189	1690	1027	1087	555	814	670	610	925	1125	653	513	1375	810	433	26336	1116	584	1503	930	750	575	616	789	309	624	1038	805	796	822	397	543	374	435	600	559	317	504	449	682	1503	1077	468	741	484	848	682	575	1238	1388	1114	659	1027	872	810	1503	2746
N-carbamoyl-beta-alanine	1374183	1315023	776132	720787	1186179	1099375	1105842	1970957	1599196	1474115	1509314	1666723	1955745	1745906	1368322	1217547	1763496	873401	1661794	1693337	1370098	794525	877288	4530968	1187194	1116154	1374183	1483150	1063091	1240774	995818	1052631	1967614	1099075	1006460	1215763	980571	1687447	762802	1046988	1081010	955072	1072768	817776	664756	1036431	1074685	1338333	1374183	1354566	933560	1935032	1856260	1297440	1664965	1664513	1638228	1939051	1853264	736904	756251	1256597	1266203	1374183	1353519
niacinamide	20978093	20851914	28701111	28596408	29767029	28982072	22490738	26814064	34640491	21458194	16075239	18588592	10684500	17577211	14872393	15213826	20233996	14593252	22755724	18122761	32450667	18359576	15446473	46733106	22947669	12427605	20978093	20997430	13901053	17595114	11412040	24940482	25030300	31681384	20242069	28320338	25664055	25687542	20651246	13837533	13987448	12571210	11898161	21263323	10608886	15249767	19648845	23941105	20978093	21575051	17182599	22511971	18119776	16506229	24259570	23650197	24382410	20752349	22495097	28438620	28462606	37511133	36803050	20978093	20976068
nicotinate	1407682	1330091	1394336	1414494	1083726	1234229	1546734	1188708	2368906	2086138	571840	981483	1874339	1295167	1754121	1242541	1436339	1203099	1415652	1076057	1208949	1265702	1019733	1004586	1728970	1118971	1407682	1520143	1117449	1467359	1550252	1129491	1551409	1182676	1298294	1310338	1053907	1367872	1279071	1033177	1345682	1588534	2599458	1387433	1222027	1253797	1224199	1445238	1407682	1009657	1348241	1541990	1787447	1708772	1284233	1626823	1530389	1795351	1424229	1348618	1373686	1669939	1665635	1407682	1304543
N-lauroylglycine	13530	13003	8348	8811	4736	4741	23645	9447	10586	11476	7668	9674	6795	7848	9202	6167	5362	9574	8843	6947	8762	9357	9646	8781	7143	9207	13530	12164	8836	4929	8940	7703	8789	7755	6334	7166	8135	6236	11414	11308	15986	20812	16356	15934	17160	13518	15701	20187	13530	14030	14109	32809	11989	16117	16297	57355	13543	25720	7395	20899	21375	8902	8450	13530	15255
N-methylproline	2395	684	766	1449	2122	1168	1537	1898	1634	1564	1667	3056	1015	1297	151	382	nan	nan	649	340	219	242	751	2466	114	527	2395	2362	653	647	500	262	1170	190	628	936	404	1492	838	2014	2252	2504	1101	1720	2612	1780	1537	2811	2395	2569	2663	5449	10730	7203	3855	6335	7012	2359	7363	1862	1485	2213	1828	2395	2498
NMMA	26882	27987	5576	5114	5298	4654	6662	18333	19988	44797	10851	10087	15129	12267	9046	18275	24156	13544	60258	12971	26199	19564	10008	122321	15932	7274	26882	26875	7280	35205	6728	10821	43285	21856	17323	44279	27802	13350	5974	25856	9039	25324	9321	14918	10294	16769	26495	32849	26882	26824	35910	34198	87900	41413	36907	43444	57211	32598	51636	3672	3635	8999	9226	26882	28221
ornithine	6622	6117	3764	4760	4614	4364	4129	7271	7424	9248	6125	5744	5640	6256	4435	4897	5558	3974	9482	4119	6153	6986	4966	11221	5413	5045	6622	7135	5121	8370	4578	4935	9061	4217	6186	9189	6579	4998	3455	9675	5671	7593	4109	7522	5731	5149	6984	6604	6622	7040	9780	7144	13973	9758	6237	7718	8908	6017	6464	3782	3943	4756	4415	6622	6392
pantothenate	17906647	17958892	15675911	15139377	16061497	14958504	15921863	10319609	16151693	8747595	10636263	12611654	17534390	25737565	20811234	24994164	19919257	14971908	21456058	26521159	30272687	10374607	13121217	17137639	16099839	15454355	17906647	17781523	10315299	16536430	15669585	27411444	11093114	20761509	9678288	15852434	15992080	19605136	16034664	14933126	14007540	15484802	22195828	19909400	13382664	18515203	18766802	17278591	17906647	18321290	8500732	13082592	21046323	13305974	23643863	20979580	25347891	19012607	23181048	12583432	12597494	20007249	19515762	17906647	18106818
phenylacetylglycine	1519	1232	1476	1147	737	941	670	923	1160	654	538	792	1126	553	891	521	2672	786	3984	2137	2240	1483	751	1947	1773	801	1519	1316	235	2049	429	355	1257	2123	2083	1277	1014	353	741	739	313	735	828	755	671	527	883	2341	1519	1351	679	3162	3902	3891	3321	2015	3899	2798	2248	1073	797	1177	1375	1519	1769
phenylalanine	95809341	92232381	55453742	54745193	59832118	59262070	66272086	96051600	92970726	93757500	70656988	67122321	66887146	82215496	68688448	113650952	87429600	71965607	137301683	77523499	88154055	84116433	56193043	234979831	81383885	56336276	95809341	94228604	54206655	94890756	62283723	71465566	95160067	95111718	73510713	119275297	95132568	83937400	63526618	80208763	59232661	86746357	71829106	74654795	59088774	80740093	76713194	113046703	95809341	96802355	107476555	120564852	126496125	96637138	108337564	118150430	149454399	101126748	126200445	46021438	46132150	69531568	71516767	95809341	96754068
phosphocholine	309888786	310504910	197923378	194861025	80730982	78931546	140252008	225874223	262554436	152406320	181438562	173697786	99024471	220320571	133967600	252945860	523270923	265805110	293495210	217168057	381075426	295073737	238922319	2070739701	228895533	160666403	309888786	313525712	184908352	175263801	125575783	184467982	682552680	342732607	349221335	492059957	294060598	273007445	92475811	227039664	148234055	155151830	157969965	204103432	92026502	190421656	216795740	694492390	309888786	316916442	403685463	348783825	300961182	282237154	581521798	341780203	332730682	415435811	281339779	160982838	159750968	92008493	91874100	309888786	313480306
phosphoethanolamine	182154	184788	98656	95876	87238	87554	78494	325277	222446	92709	125715	150369	91352	137173	87488	105332	176995	143469	176584	129828	257168	111608	93087	3076800	175405	105302	182154	176450	133139	100189	92099	115061	112117	123394	93383	138520	118935	112928	76432	102162	73016	83863	89180	88789	69684	79491	84391	152488	182154	180295	101327	151320	129783	132107	158006	140332	141349	163101	145990	77243	75364	91199	92203	182154	191596
pipecolate	15131	14503	13658	14021	12516	11818	9971	12315	11888	15241	9581	10020	13719	16194	9975	13318	17852	10958	21860	11639	16745	12185	10432	33746	10449	14095	15131	14886	12918	17530	13135	16169	17600	11001	14335	20531	12591	12163	7802	13812	10397	15187	9165	11965	9710	12616	14869	19412	15131	15526	14136	24219	21930	17181	17370	18444	17584	17649	20387	11412	11634	13581	13966	15131	15055
proline	1376142	1364642	658896	652989	732635	735315	747358	1278134	1390512	1565920	1049100	1229635	987189	958755	876112	1412961	1250325	997912	2222881	1174380	1329577	1325947	983455	3831722	1488573	938668	1376142	1367112	982093	1347695	880778	941474	1451302	1286566	1073401	1822355	1459741	959491	768134	1152975	665652	1227822	929995	997632	776456	1066924	1082429	1518292	1376142	1388341	1526417	1629513	2155593	1282919	1615035	1828522	2167837	1424983	1819082	522596	526035	907940	892627	1376142	1365160
proline-betaine	821150	823790	459193	469176	430654	434336	487543	435107	556267	534933	451618	468202	446380	545972	424125	639224	858367	691832	1012635	654013	1061452	835097	646941	3377859	801214	499292	821150	815968	540159	457258	352728	599819	1160765	762993	816427	818019	1043702	560489	340036	724316	363929	500796	455026	595167	435966	545488	645627	1155908	821150	835463	1169990	1164689	1511496	977452	898563	1165203	1162882	1121537	825743	366539	364447	493751	485460	821150	817418
putrescine	43296	42643	20204	20341	20920	20956	30381	63627	47614	44131	41916	39619	26002	37817	26106	30250	36109	44034	33328	31619	57786	37240	22648	251628	38027	26016	43296	43166	32529	25546	24446	35519	31527	29395	40208	27193	27843	30040	25431	28466	22247	22410	26923	27698	18959	24108	22822	33000	43296	42804	26207	34197	28218	49599	32202	31428	30037	34154	29384	22587	22347	27444	27005	43296	43304
ribothymidine	169354	192503	173217	176606	213663	209088	335131	261606	508341	660877	523582	252805	45770	65128	173426	148398	122403	219795	89501	87327	206413	166957	346554	148711	471875	266110	169354	175292	227686	320862	147591	228470	703221	180488	98277	225688	267730	281470	127555	200643	232338	140651	138052	117097	163414	7603	4656	23098	169354	145925	nan	48094	267886	69919	44806	27866	3012	226960	15132	257868	255114	218720	230361	169354	189752
S-adenosylhomocysteine	729655	658427	500463	498860	440278	453793	969444	761650	928466	310901	475212	556840	411171	719446	520542	784311	1128452	656270	904425	936599	883880	631662	698445	921932	788904	509553	729655	779270	535376	510347	496409	644577	999448	864193	937150	878675	807781	778450	500166	427032	333780	343509	430604	508037	323215	480394	446554	1010978	729655	668873	709089	934946	486794	539258	933422	736394	999730	729147	874557	544446	501408	653654	687472	729655	782078
S-adenosylmethionine	96955	96956	67819	68206	61658	59771	29584	63015	78614	90939	51236	49386	53913	87877	69298	103419	116078	95282	130240	94810	113738	80736	81972	195094	91843	61551	96955	94147	58115	94250	58687	90324	146271	107506	80715	137971	98683	76145	61547	88128	59943	87099	72347	90471	56231	76904	108940	133073	96955	99710	132908	120635	162132	99469	149332	145510	153847	128122	133107	59550	61318	75426	75818	96955	102244
serine	41335	41646	30847	31642	27405	26828	30933	37679	34871	41703	30578	30764	33821	34509	32431	41585	41734	35220	46449	40234	37748	41805	39915	30507	34609	30061	41335	39811	29636	35963	28516	30559	45318	34230	41477	48294	40890	37515	31344	42812	36231	40796	38356	43106	37609	37286	42227	56554	41335	41480	65958	48956	51115	42206	41014	46004	55865	44798	46339	30501	28960	30133	30628	41335	42040
serotonin	247217	225236	79830	75625	66161	69163	180104	352258	301062	122638	235734	203507	132928	241280	184069	166088	354254	176010	364212	245618	268803	269634	176946	557753	312871	185874	247217	245325	152144	186845	139438	166786	272118	213586	289954	276986	267941	175834	102295	218509	169898	183764	131136	210752	141654	146848	135782	371541	247217	249545	233540	484789	452650	13484	373724	314084	451319	478939	401736	90329	91635	113680	111938	247217	246599
S-methyl-L-cysteine-S-oxide	11946	11939	9697	9995	8788	9344	8403	9585	8628	15076	8756	8396	9992	11405	9603	10780	16498	10974	16925	12718	13145	13762	12481	9318	11612	10656	11946	13609	10337	13502	8019	11616	14603	4609	11800	17855	11859	13276	7781	11824	10229	11280	9594	11982	10256	12672	14019	14071	11946	11497	13125	10316	13890	9228	11247	14030	13037	12652	13171	8974	8015	9304	9197	11946	12061
spermidine	8470181	8369145	5885152	5603860	5401983	5237630	4699576	9063092	9338451	3460855	6139805	7166495	5848945	7762741	6313893	10063978	11142517	8327270	10862494	10543166	12390690	7812696	8446626	15915634	8630882	6857537	8470181	8419378	6842617	5646112	5805135	6927469	12289105	9856700	8014266	10278522	8436215	5877935	5641864	5169090	4110200	4360701	7075788	5886859	3969932	5530921	6297839	10544629	8470181	8438130	8989353	9363380	8058570	10890560	11046793	10541503	10379224	10139001	10574956	5715259	5349993	7238498	7330441	8470181	8529134
taurine	25937551	26190472	21098331	21309571	18603535	18521922	14452492	17429660	20291328	25213258	16573036	15780079	18585415	20479059	18428772	25728265	28025754	24991753	32695902	27016297	28825392	23507173	24238147	33359189	25036694	18520864	25937551	25583437	17269936	25781962	19149302	23404996	29013952	27732229	24073848	30111553	28693902	22394519	18577594	23296939	17984719	25101147	20967710	23824853	19532140	22955410	26099812	29235277	25937551	26016153	25927815	27364365	32304157	25364716	30232297	31217016	31171468	29076409	30081028	18610994	18487845	19107935	19025077	25937551	26041150
thiamine	276502	280247	150224	153914	154413	158149	274298	197292	283052	103423	184665	223726	213707	273566	171325	252541	324877	174467	368142	265218	263794	251487	234231	271939	245490	207220	276502	285064	185357	223729	204883	202565	359127	281065	283238	353926	299937	256934	202361	283377	180953	178561	188722	190521	135394	245489	207008	328601	276502	288729	298663	364809	368504	322562	345494	367123	349238	287930	356735	120729	122372	177238	172700	276502	275669
threonine	193660	185758	122678	117096	107531	107801	135782	189550	207794	204501	155255	147332	147350	189432	155212	211653	246897	150818	246645	214928	173183	184713	166855	290860	158659	132781	193660	188737	126936	164244	129523	142205	244488	169117	161517	215532	166053	166100	131011	179857	131106	175634	168326	184062	152078	151314	181145	247283	193660	197685	230809	237428	200841	197098	214292	231087	275809	229555	235487	117280	115934	149727	149939	193660	192939
trigonelline	292539	294128	156433	157715	217776	214924	154947	213568	228201	304685	197433	222818	204643	233975	190301	235955	323754	268332	469691	197135	393557	392000	292094	918822	327107	105012	292539	294122	139264	215931	182912	221222	307006	246280	508551	342018	346941	218439	116610	295808	188533	266209	128336	237807	160179	204135	250186	305690	292539	292739	316595	310645	551696	346506	219372	344586	321652	369736	294516	131020	136075	255148	257711	292539	295108
trimethylamine-N-oxide	32573	32130	12018	12000	17785	17583	16994	30564	39950	42346	28589	30458	26276	35436	27559	35885	51518	28511	48396	19210	52063	42440	30742	94920	46023	31902	32573	32548	32276	28964	20957	34247	43289	34573	36226	47948	39423	28302	17514	37570	24096	31418	17036	29709	13874	18984	20222	32651	32573	32365	8057	9690	60284	17069	9327	13817	25785	10273	38996	10811	11057	19965	19179	32573	32074
tryptophan	340337	322886	224651	226839	274330	279237	247493	350247	371542	286949	297064	311561	266022	305986	283761	315042	304977	294229	565726	381858	311735	357967	295701	780839	377069	270633	340337	333634	249839	315814	242612	225961	318285	325018	278955	375216	394874	271337	221413	258035	256889	291979	232226	258973	228900	244571	231855	360153	340337	351569	353706	484661	460824	324161	390080	398911	469028	351401	464474	205268	206999	343399	324471	340337	331693
tyrosine	175988	175631	89411	89176	123344	124309	104940	163532	170029	192964	120560	129643	132979	145263	117627	186969	160257	126500	306207	154685	167763	159227	107898	516358	172609	93854	175988	173063	106763	174589	98858	126311	186432	175106	146764	228410	181814	141076	108143	124775	100260	164537	116567	134418	111649	138262	149835	211189	175988	176555	187556	247356	273325	176643	177298	235483	273883	187355	264209	71712	71687	139361	137307	175988	172278
urate	40053	40977	20111	20619	34067	33092	37953	55671	63193	17946	33532	38164	36397	46336	29426	35542	55577	31525	64974	39784	48894	38470	33277	163010	46399	31882	40053	40613	27109	30052	26138	30718	39967	37654	41842	44500	41411	39485	29823	33846	27463	19521	29418	28277	17917	26837	23066	51392	40053	40745	34820	48939	44646	35445	43198	36430	43220	43127	43205	17486	17946	40522	40098	40053	40459
urocanate	168333	167923	274266	264993	498019	487690	213679	160960	207401	422570	237404	60499	324985	112052	110253	47931	170132	153742	289171	78934	182663	512973	299337	215450	326783	82161	168333	164828	64470	196061	278821	82528	260337	81419	83506	274567	221485	60803	92979	259555	213891	124658	226617	78944	134388	70320	97793	149014	168333	176648	122031	157651	169116	565240	256289	129456	187171	324780	91472	265833	264209	483356	474979	168333	167396
valine	99753918	100776456	65756314	64505387	58224908	58634998	50165571	85761363	84951977	89994560	67645080	65307785	61679743	77620699	63581861	104392445	90094268	75788705	171895415	99783039	98918816	98298517	67257384	284840363	94837141	59376190	99753918	102745685	56996706	92904963	67236425	76153522	110300583	100961754	72671009	135204427	111930978	81353302	54342352	74927523	58446261	84997169	70866118	67563803	61811561	74845040	75394623	114529977	99753918	99291900	105463437	133843732	157574254	94672541	121073484	130301481	151152651	111127032	144245481	51433861	50577525	63724467	62724069	99753918	99923642
xanthine	281748	285299	286265	286552	318026	309744	365326	421364	575835	344474	190671	212640	178472	291727	281799	216509	330904	179161	371075	283600	367337	196730	248360	831804	307597	120875	281748	271352	150350	275776	141707	272037	339034	389438	465771	337020	300653	327875	262822	162431	176463	152625	117838	260718	102729	170309	188047	388088	281748	283345	227336	295721	202938	193375	323044	264213	288795	191529	223477	292178	300486	405177	411769	281748	292144
xanthosine	2869077	2875741	1735822	1793839	2137317	2126986	3597061	3231544	3912917	2231984	1391627	2328404	1643982	2359835	4896081	2079997	3366329	2102083	3807881	3765456	3262463	2566987	3130492	11241030	2980462	1094259	2869077	2796347	1206896	2022908	1452138	1720196	3184257	3136846	4807000	3068318	3268001	2130191	2003303	1670743	1608014	1053816	1491251	2312269	889614	1621148	1489995	3611410	2869077	2804125	2598257	2429793	2129460	2046541	3716535	2790684	3308765	2626892	2189615	1354020	1340561	2464406	2415783	2869077	2790901
C14:0 LPC	75205	73478	78455	78568	59625	53671	97348	77531	121657	27986	122455	131011	56218	108677	98855	52296	97529	41693	119866	86793	64283	93087	65919	141504	77075	80564	75205	71971	81596	44683	87338	99151	56734	61407	80488	72005	69185	72328	45948	48178	38800	38877	34512	50325	29881	48521	38731	90388	75205	77544	55857	92490	58372	58433	82759	72265	49377	74194	75341	63904	65454	64710	65562	75205	78030
C16:1 LPC	172521	172962	277244	285984	117124	114055	196264	137749	275372	74472	230780	258838	137644	250242	207285	133698	225414	149484	375360	299332	155240	211940	204864	297144	140723	168752	172521	174311	141094	98311	177690	185988	115612	174070	175907	160891	175184	139800	80439	113425	82466	103021	81437	118179	83017	105509	100573	220423	172521	182098	143791	199842	140870	131465	208505	182212	111665	137476	182080	213908	213573	133073	128559	172521	171274
C16:0 LPC	24269086	23901584	20804806	20405292	15931640	15830284	21815360	24120670	29008275	10106696	27744777	27990035	17389651	28152391	28061955	22941840	30011350	18607580	34188756	28318902	25564805	22743463	22318860	33221805	21917854	24509872	24269086	24361947	20981678	18355678	23341083	30082583	22187269	24700358	23354581	24786924	23235448	24331215	16358724	17942128	14074854	15257822	17856408	23860201	13991516	18566349	18964014	29754635	24269086	24166296	23028870	26019693	20832588	19246092	29094471	28586222	21904975	23648648	25740380	16005227	15876043	17131828	17024169	24269086	24096668
C18:3 LPC	925838	871699	1048632	1006412	809283	789906	1597759	1441658	1455359	423735	1427747	1590722	864934	1476099	1509195	1073521	1078603	930728	1142499	1128476	982493	932366	1010393	819328	895296	1261564	925838	949544	1181939	617959	1219067	1199903	790228	935187	986643	773371	770747	1162747	982807	728451	781408	588531	985805	997763	688189	764847	691629	1130012	925838	920507	797048	932839	593662	701818	941424	871567	753748	895500	900759	959802	938440	750258	740097	925838	910549
C18:2 LPC A	2425397	2366893	2045598	2021403	1623003	1626066	2374149	2290066	2780614	883965	3220056	3241155	1959030	2715279	2673432	2049835	2992123	1849322	3900557	3328566	2400842	2692276	2677849	3079070	2486961	2583988	2425397	2531098	2402133	1780729	2364928	3006094	1923136	2283853	2126473	2477658	2801813	2111931	1435734	1964141	1323276	1498163	1532094	2369834	1443309	1948048	1806653	2453090	2425397	2439135	2111725	2275285	2095903	1970609	2578402	3002147	1837466	2177490	2900173	1553260	1506703	1861522	1793076	2425397	2292739
C18:2 LPC B	1159983	1201695	853084	812300	876176	865699	889114	922097	1023153	260235	990462	1283800	617804	1004655	1103294	1155384	1190204	805636	1651080	1625356	859865	1309423	1494855	935149	1027613	1028241	1159983	1014017	1076521	810352	1172247	1254437	997271	1211498	1349363	1272798	1865580	1143579	903569	757625	616780	638732	999720	1319333	688852	1165645	947529	1723349	1159983	1075477	1602881	1358375	721064	980782	1466091	1622483	1294946	1059800	1606900	707073	739398	926155	948192	1159983	1270148
C18:1 LPC	1236444	1214397	990233	993730	808378	779127	1305090	1333308	1472157	394276	1548846	1761953	950685	1566723	1354315	1051914	1631049	917242	1970742	1632641	1201120	1368818	1201618	1792034	1146072	1185005	1236444	1282335	1150797	882422	1278269	1542696	996300	1249244	1542303	1233924	1243033	1180180	869502	876826	680340	773464	861076	1261073	741229	992034	977939	1499378	1236444	1245853	1165180	1532483	915900	1195838	1486213	1483145	1074025	1318644	1437366	807991	808798	918952	914803	1236444	1241281
C18:0 LPC	14057045	14182122	8887206	8995606	8253541	8101212	9255956	13952835	11823815	3656636	11537657	13327176	9181329	13467392	11792816	13653007	19327683	12889709	17582613	18656754	17637498	12239618	13876154	20965969	13857129	10929299	14057045	13770034	11653597	8798831	11927763	13835159	13290167	16106349	15408317	15650488	15835313	12507881	10303091	10649604	7736279	8392686	12149998	12762257	8708070	11535192	11460333	20586903	14057045	13494153	16657850	16291006	11254611	14105481	20554632	19252979	18851904	17096047	18882788	7667800	7858405	9363040	9350671	14057045	14403962
C20:5 LPC	56776	54818	63004	62009	47913	45652	130329	89304	90765	4318	110844	130145	57751	92536	89598	56279	68989	55863	84066	87976	59700	79136	82055	52252	70559	94058	56776	56928	90605	38806	81596	81037	29086	54950	59642	49347	62994	64766	56026	54184	50161	35078	57226	68322	50267	56224	36163	68399	56776	62924	48852	49215	20253	52476	57317	69552	36803	51683	65504	60537	59517	53787	54195	56776	53100
C20:4 LPC A	1374666	1316668	683088	672334	537863	554653	665262	1025915	1127356	319719	851419	913363	574538	1239186	926235	1745716	1862584	1036117	2025629	2520863	1385542	1435631	1859140	2581139	1013039	832445	1374666	1368082	753863	793106	975063	944129	1489344	1596054	1423989	1656611	2310839	1045549	759693	863465	577857	823510	1109770	1569292	904722	1234622	1147401	3025417	1374666	1524737	2375261	1538676	841972	1319738	2111439	2417106	2072545	1343727	1998501	622333	646703	764749	749491	1374666	1345271
C20:4 LPC B	462107	454355	329907	347397	331061	327784	304261	628339	506085	169826	647728	577934	513632	676318	473367	425273	526956	223114	517355	468922	455128	363827	379010	667119	435532	491639	462107	453623	529776	396213	493009	515733	285310	360998	393629	353753	427693	447404	312473	538699	321377	473970	437438	567928	545261	482094	522816	337348	462107	471802	300474	403277	385023	465232	442658	567215	478609	566582	669273	288544	285977	400370	401700	462107	479945
C20:3 LPC	2995966	2708632	1494244	1463839	551898	598589	2595006	2659380	1833879	12537	1373042	4469948	1874112	4816634	361901	4948242	8762283	3240285	9436509	9296187	4427795	5718192	5017641	10057164	2412569	1154149	2995966	3022278	3354208	40405	3715841	2690785	963932	2705419	4871520	4658385	6322110	2353942	1357739	2846168	695392	1667692	3273490	1925940	1582615	2328026	1024906	9815743	2995966	3660243	5700923	6442507	47956	4945898	7785135	6171361	5036709	5733395	7205721	990789	1138771	703559	502655	2995966	3095951
C20:1 LPC	28691	29052	16256	13652	10470	10534	16957	35071	33109	nan	26689	37186	11027	27638	13957	24790	49889	13404	56078	52937	36390	39755	29844	80679	28000	20508	28691	23339	27945	14219	17746	22963	26262	23717	31180	33579	35482	22619	12453	20698	6535	11861	18191	29105	8622	22785	19124	58108	28691	29461	46400	40285	11076	28932	36401	36235	25974	31216	30139	9978	11306	11858	14964	28691	28311
C22:6 LPC	282413	277608	140552	144075	130305	134314	176841	167712	267251	72992	219100	206432	152051	243840	232670	276516	372729	179489	386622	321978	228697	296852	354524	323264	251230	228957	282413	285241	232932	234011	285978	304137	348017	311430	362817	372710	485399	283431	198726	210019	131923	182857	219138	286299	180166	301490	241709	419129	282413	291895	348411	325499	242691	252670	373807	452295	371579	259041	390490	129642	127609	174373	173024	282413	285706
C22:5 LPC	69282	63741	44592	49785	33235	32575	46519	43884	75426	11403	51669	57835	41363	75799	62198	92973	100855	48223	113001	116067	65936	78099	88191	108098	55732	53376	69282	78905	55954	50244	80728	94910	67324	68145	82637	89277	106442	67792	50848	54678	33855	47603	59423	78341	56873	73502	58824	105493	69282	77410	72783	71356	32974	52313	86009	106723	67665	56711	76749	43330	45278	42806	50536	69282	67075
C22:4 LPC	9076	8844	5127	6364	1556	2525	5192	7169	6854	nan	2994	4064	2261	7210	3957	7241	7138	5832	11013	12392	8807	6689	10105	26543	4968	3066	9076	9872	3910	926	5819	7849	10369	7422	7870	8454	8447	5938	4920	6150	4442	5261	7991	9140	7370	9692	6600	19454	9076	9856	7597	10827	7561	8183	16972	25218	14348	11991	14894	6860	4459	4290	2837	9076	6781
C16:1 LPC plasmalogen	58938	55706	48727	51591	45886	45999	110043	79334	66277	3775	71053	79933	55369	96046	73464	62523	77088	28545	74825	78986	38713	41352	40888	36820	33905	87327	58938	51533	82155	53869	86031	92947	29386	36027	55306	39065	39303	95039	72333	44511	29684	36116	60910	65661	33833	53215	54353	81322	58938	57736	67076	81940	23770	35806	49741	47633	41244	37181	54550	37843	43151	51245	52159	58938	58895
C18:1 LPC plasmalogen A	51747	45426	16538	18961	18178	18973	19764	163668	102005	58506	56584	45446	23714	29410	17686	17170	27251	17518	33638	22448	68135	53616	15161	809157	44922	20903	51747	48443	28985	16615	22856	17087	21128	21777	56877	23759	19052	17407	12732	17793	12178	19051	14679	22673	14713	12700	16547	34592	51747	52410	16054	42070	22730	56101	35778	29807	35773	59723	29221	17346	15408	21353	17995	51747	50626
C18:1 LPC plasmalogen B	28834	28907	24935	24451	20492	21033	30019	36232	31667	6765	23976	35609	18540	33812	21471	26743	32006	14698	40989	29244	31686	21229	18246	46348	25035	22149	28834	24552	26299	22799	21374	32587	21849	23139	27223	25776	32712	26392	22103	19250	15788	19866	17795	29774	12268	21632	24651	43587	28834	28236	27021	40152	27431	28441	40366	34123	36071	44427	41832	20604	23624	23959	26129	28834	32855
C16:0 LPE	1062410	1100007	915660	939971	580721	587595	723589	585936	903899	348590	812460	773475	522851	784749	985398	946771	1441213	1317847	1732990	1700629	1271609	1181400	1570088	1328034	1182830	810312	1062410	1100467	593300	680951	975826	1204815	1190657	1527371	1089578	1429746	1465881	857170	527299	573891	497501	504173	658980	771839	491927	754196	636569	1653411	1062410	1047591	1366026	1098962	903057	912265	1617172	1636768	1264339	1155288	1479209	785843	772000	679536	714632	1062410	1106226
C18:3 LPE	99239	97666	77845	83153	54485	55281	75422	56514	90804	28383	80104	82005	50121	79581	102587	97436	135974	125941	154740	157107	120093	114078	151983	110054	115611	81731	99239	104277	63533	63517	91918	120298	108205	133890	102605	133907	135445	82832	56780	59622	46019	48512	70870	83809	48360	78470	65755	155873	99239	109143	132303	104738	83124	86660	150202	155877	108581	102814	131439	69699	72673	64517	67631	99239	99131
C18:2 LPE	712600	697477	467588	483850	416860	428121	653349	357217	632472	197989	565151	539834	384792	588939	658187	724206	743622	564036	1128202	986024	601389	711117	842364	478775	663450	693780	712600	765855	503572	675858	783578	1044439	786853	834000	763120	923436	1096862	767262	529542	386255	361553	358969	592190	666909	386031	744880	567225	1042963	712600	702809	1021426	980916	659407	599431	975348	1076184	801000	692948	955887	457646	434767	516599	511189	712600	725321
C18:1 LPE	1956376	1958157	1809444	1795722	1277764	1324133	1850467	985424	1466738	452307	1405111	1506751	1107854	1927867	2253312	1955999	2905437	2504502	3396827	3329902	1913096	1880492	2699518	1719733	1871614	1649672	1956376	2054975	1039959	1518298	2001484	2732195	1826894	2433895	2243583	2361423	2742913	1902553	1268419	928384	896896	862942	1335033	1662043	888953	1563049	1212060	2980444	1956376	1977695	2519438	2512608	1761688	1636115	2797240	2962923	1841598	1825875	2777697	1567351	1467060	1475337	1471288	1956376	1965105
C18:0 LPE A	3154704	3023990	1900606	1985765	1643840	1687545	2547017	2314421	2750329	1253593	2195498	2284133	1672571	2236029	2915506	2979808	4139141	3231291	4192226	4336871	4318685	3231677	3388410	4146225	3703646	2583503	3154704	3453656	2067799	2627282	2951483	4185082	3538418	4019327	3340550	4248233	4173048	2981756	2429309	2002606	1624420	1577748	2614371	2705637	1682495	3089299	2609138	4320797	3154704	3237427	4493945	3816173	3300523	3183703	4454505	4801344	3958416	3451864	3929289	1645974	1594902	1860615	1870211	3154704	3155120
C18:0 LPE B	77996	75917	69498	70670	66922	67801	75050	112253	136240	30202	114866	129339	56095	107747	76139	70446	93738	40020	105827	68048	79240	73546	54980	136956	81237	88650	77996	73916	95231	54858	71550	96384	65627	62740	71620	75433	61518	79441	56482	63249	47044	50237	54694	80400	38806	59552	62314	73519	77996	80463	56616	83508	59580	63524	70844	78705	70199	83812	78863	57790	58159	73426	77289	77996	85365
C20:4 LPE	1393344	1433978	983029	982048	731160	760333	846680	603469	874869	316494	625303	643663	555207	856878	905442	1348343	1394223	1288495	1703047	1775793	1360332	1224277	1565376	1400695	1156690	844452	1393344	1400980	615730	948824	1013700	1520337	1453419	1703251	1385183	1634655	2218028	1463564	978644	687622	619821	737336	1282464	1211138	860537	1400269	1112822	2210150	1393344	1352340	1823173	1856010	1404262	1272445	2231705	2627368	2064644	1550999	2095262	849400	831021	894544	891900	1393344	1411256
C20:0 LPE	296523	299340	226778	226064	247227	229679	256169	391190	371792	92145	343411	392016	225550	383609	291908	309390	369835	189385	362766	302657	324506	236080	220497	476854	268500	314052	296523	302543	355010	235079	285446	374465	236898	270060	296729	289885	267083	329928	244866	244096	190017	196856	246179	335920	182630	269012	252351	302209	296523	292096	249523	325600	239066	281680	347359	360598	303728	333011	323032	182148	194348	254335	264413	296523	304968
C22:6 LPE	415738	437406	298104	288176	263750	264648	240819	167728	370578	230718	235048	185498	174390	224614	244332	364112	351697	236550	481224	365507	323721	311923	310032	198310	334632	313895	415738	414484	292617	458602	380667	482085	513314	529682	423230	588361	540930	524598	357756	271829	172170	301285	384558	340814	262527	483056	481821	598760	415738	424856	451682	569699	523756	352200	483394	696565	580570	398734	646151	245193	242630	290275	277532	415738	419858
C30:0 PC	5045821	5171705	5143519	5361103	3969501	4087228	5667065	4001728	6606315	2499018	6369319	5384066	4171378	7424047	4151459	2973519	6094584	3548318	6371159	4416024	5502197	5156479	3455727	19503507	5314709	3465864	5045821	5174540	4309932	3178949	4138518	4996405	4402505	4744294	6127782	5012394	4678586	4200007	2332696	3429723	2220550	2940819	2158034	2409192	1719675	2917012	2876635	5419331	5045821	5147998	3667542	7434328	5257772	5435824	5345333	5650883	4337743	6340995	4948796	4224445	4228556	4411157	4360269	5045821	5219038
C32:2 PC	3203902	3414279	4279680	4396639	3848437	4020064	3922042	3409912	5619944	2457284	4880197	4694823	2833810	4919994	3213754	2496781	3486080	1972002	3472957	2659694	2468473	3026692	2428322	3081677	3394121	3363178	3203902	3275358	4736244	2778286	3680077	4204298	3271429	2733069	3146590	3092052	2861659	3852196	2591363	2604235	2007436	2132926	2145025	2346579	1271069	2850509	2463874	2739544	3203902	3155850	2575249	3824384	2973344	2792506	3081047	2761405	2230626	2983830	2787247	3683922	3641420	3886381	3954189	3203902	3235359
C34:4 PC	344484	393842	471975	420556	454189	459071	400113	408205	620452	561443	427432	429542	364295	426292	349977	244927	371368	186693	345449	263930	268235	344582	236452	842251	363880	364995	344484	297166	406796	301619	368600	338610	300539	316468	284091	366609	276716	373077	268881	321883	259907	330770	256286	235262	220310	312750	302858	294166	344484	350475	247761	431122	420527	303558	360131	347016	249277	318535	292351	382315	337093	395881	409845	344484	336167
C34:3 PC	7400082	7561664	8739764	8719431	7349289	7580982	9024239	7716668	8892916	6226774	8083981	7852341	7463389	8631227	7343657	6278776	7710844	7550168	8492875	7905961	7078831	7521487	7668322	8689830	6968662	8072600	7400082	7343923	8310224	6628746	7896941	7105366	6573209	7608314	7431187	7201188	7430788	7006404	6494622	7017007	6392911	6548828	5671902	5922579	5532674	6424705	6137766	7075007	7400082	7440662	6927021	7903271	6952443	7263199	7100609	7225137	6834649	6830973	7320582	8493341	8317866	7669009	7593228	7400082	7376197
C36:2 PC	243199961	246564694	213825222	212180623	214183965	215617659	194800463	212352377	224511286	135426251	208600718	222063852	177080102	227704736	212662670	268394849	258934533	249325706	243988688	259976442	252393180	237331822	250110893	208059372	268554773	228931461	243199961	239830426	240287514	216943271	221778217	271155115	273843055	259978221	250156470	272807865	287029794	239271903	228938425	215253798	214744374	183413083	232336049	242139359	196375236	236787679	222412637	278370440	243199961	240394190	259907689	250077077	213927760	234948223	290357383	257567048	258365244	269614465	260896124	202165859	196356342	215588722	219156723	243199961	247294599
C34:3 PC plasmalogen	1146432	1216862	1312027	1287227	1634583	1666561	2592223	1621846	1728664	1518896	2032068	1575549	1802818	1866563	1422363	863938	1058254	460018	1170362	835454	779651	903495	608209	479922	750383	2166901	1146432	1113046	1950441	1970981	1692349	1832722	866724	667195	925984	970789	766993	1417446	1284713	1199024	1048517	1293791	932294	1113424	956112	1072208	1165149	897485	1146432	1179735	918945	1401576	1391493	781495	796576	737642	753481	775117	931574	1243395	1080791	1643819	1648283	1146432	1148120
C36:5 PC plasmalogen	11745335	12054994	11536872	11170741	13229510	13217888	16836994	21603458	15371199	8410640	15961748	13466530	14561763	16998613	13601272	11419911	11069746	7290390	11028530	9261239	9960272	9409584	7413069	25074589	10834482	16844931	11745335	11402695	16366693	12954232	14920831	16042301	9205718	7874237	9477586	8856261	8373247	15673916	13870720	11602408	10107662	9224740	10815476	12170123	9306954	9736158	9801826	9621285	11745335	11423430	9059476	13165156	11819854	9631083	9311534	8663203	8830381	10439111	10882843	10821282	10910456	14058519	14095878	11745335	12278250
C36:3 PE plasmalogen	766144	769479	609696	582756	697677	674890	832969	976127	990619	800697	849939	772919	626297	707153	478296	312704	416521	279512	803335	390742	728779	1771121	358746	731679	559682	687199	766144	768889	782191	667451	578129	420727	420234	511115	4375856	432168	437981	464734	412597	536964	482033	633513	337962	476216	337820	392465	376229	980009	766144	773102	437090	1873684	1164046	1940992	378470	343312	753078	2002836	536801	589729	554316	684960	704033	766144	779621
C38:7 PC plasmalogen	4413021	4600647	2906101	2907468	2906593	2926777	3125498	3322188	3577776	11438602	3423546	2951490	6968868	3664367	2961301	1932653	3457980	1017813	8272426	1342187	2691706	3530527	1649923	2233388	1942421	3779810	4413021	4451255	4640982	10775032	3649430	4693117	4420672	1677189	2601314	7078288	3207776	3650478	2780389	6564946	3101116	8980477	2154257	5126423	4298628	3913282	7663581	2754558	4413021	4254070	5066280	4416198	13139313	4075380	2924990	5931245	6066249	3562455	5179815	1991912	1938868	3032818	2986957	4413021	4500041
C38:6 PC plasmalogen	4463571	4490158	3890970	3862632	3909561	3924298	3812939	5964905	5148471	6800825	4683086	4148995	5604198	4744426	3535003	3791554	4082432	2242788	5675373	2916264	3945858	3567450	2516970	8399080	3617437	4282287	4463571	4462755	4959570	7011501	3985686	4950205	4255101	2806705	3314741	4821529	3441851	4428184	3782773	5215038	3327314	5824378	3310953	5015160	3723214	3796108	5344354	3703253	4463571	4375732	4039785	4883889	7446525	3985554	3743822	4568623	4727581	4153132	4501252	3233126	3055828	4165455	3981846	4463571	4565166
C34:2 PE	14476900	14526782	13700397	13550937	11605576	11581622	9842160	9586809	14386993	7505927	11850981	11388613	9460155	12497055	12234608	15329936	16216533	16592750	16466517	16827102	15136223	14137204	17633754	10120858	16428041	12252730	14476900	14139601	12441419	11086759	13150069	14775432	18065549	19246947	15862036	18089309	18294838	13889572	10923397	11447268	10273108	10021400	11876405	11053926	9746522	11883800	11418784	17646801	14476900	13876626	16550836	14636360	11824373	13554692	18633141	17016610	16075790	16618780	17175478	13011043	12395677	12044125	12674244	14476900	15255663
C34:0 PE	1736934	1842403	1404923	1523983	1746044	1790380	1767789	2229752	2767369	1249241	2274175	2357679	1639880	2125968	1487875	1375124	1653095	998322	1599676	1084842	1588992	1581062	1028909	3728063	2064610	1799954	1736934	1839654	2189738	1722517	1560872	1751522	1520254	1491895	1877887	1510108	1385609	1731807	1533162	1776522	1248197	1489330	1228225	1636844	1020337	1649374	1612940	1385900	1736934	1873473	1380915	2270339	2225022	1822827	1336104	1859874	1732805	1992315	1560557	1254659	1287810	1728967	1786079	1736934	1777106
C36:4 PE	16675083	17176762	15687792	15413538	12324205	12152593	9920982	8795026	11977225	6760462	10324238	9804792	9465334	12798302	12506789	17080621	19348226	23070148	17672266	19970822	18305667	15531012	21430439	14142281	16525451	11869990	16675083	16665806	10380174	11615613	13166372	15513521	19970989	22105162	17054676	20808926	21779497	15369687	12681015	13287463	11268445	12202988	14353553	14237169	12532175	15094874	14029043	22738396	16675083	17082202	20332016	17482002	14970100	17289781	23738763	22620899	20653406	18704875	20333947	14489070	13695568	12801012	12915144	16675083	16862685
C36:2 PE	25843199	25704062	23165205	23929991	24839301	24728468	22406596	22216819	25454659	17486463	21933374	21704281	20863677	25167170	24887879	28023987	25354141	23116804	23799060	25969970	25453504	23639021	25012044	17958238	25824515	25725032	25843199	25061892	26782461	26310639	26623169	29939121	28702068	26398084	26259191	27935641	27987891	27037635	28881936	24587788	23054928	19887634	26748574	26113623	20478645	27539104	27032228	27479623	25843199	25720056	29748089	27164028	23049270	25557797	26971277	27259932	24296561	25896804	26746939	22625054	22185626	24807851	25168776	25843199	26264105
C38:6 PE	7349153	7488455	6592852	6470784	6073088	6006702	4885395	4209264	6417060	6667144	5256576	4967919	5098798	5970995	6057937	7159813	8294372	7620047	8492749	7377847	7578427	6914905	7527532	4487630	7166530	6694673	7349153	7645546	5998911	7397715	7064225	7707298	9444797	9227299	7698600	9724763	8280425	7195382	5980816	7093106	5533145	7444107	6747386	7093635	6276785	7371690	7626367	8820580	7349153	7495915	7820612	7695016	8603642	7281499	8609482	8778577	8215600	7406432	8091657	5912679	5621588	5925013	5980992	7349153	7319986
C38:4 PE	45097366	46020491	37393520	37405407	36579525	35351445	32418311	31025239	34652677	20900437	28635612	27382401	29387953	36164602	36799043	48477636	49049830	50462542	38526849	49111758	51884562	42416211	51441371	43321559	44827730	37846385	45097366	46103407	32809715	36368650	38333368	47134366	50218654	52830859	46820794	49223394	57315243	46473238	46353897	42855472	37379855	35945070	46132821	46229921	39721599	50027827	47198294	51362845	45097366	45837616	50956196	46123933	41243479	47011951	51213953	54593118	53434592	49935991	48468941	34893163	33834390	35843114	35998393	45097366	45206289
C40:6 PE	15098542	15595535	13274290	13438918	12947614	12595395	11031647	8171924	12382215	19751881	10648106	9290360	12675549	14285107	14424340	16337416	16515076	11045652	16474788	13700714	15543395	14548758	12686611	7632433	13660603	13857645	15098542	15449972	13060738	19385461	15039457	18062413	19648843	16872475	14883261	18855383	15065665	16393029	14821527	16555818	12445560	16228461	15490278	15613154	13478123	17706848	20225677	15908189	15098542	15565589	14786826	15816019	19772924	14706517	16072514	17371398	15905111	15472609	16028092	11815299	11396091	12190045	12059857	15098542	15220250
C34:3 PE plasmalogen	728354	760903	792334	776178	870821	875125	1261952	1039794	1055088	875441	1111040	902055	875656	1063991	738821	547189	626549	431846	812964	556631	608543	693084	514233	632162	585970	1125859	728354	733002	1090319	902489	843344	795899	590857	571492	1004947	683964	542745	731056	676329	647825	643868	666211	541197	576500	540543	549019	578098	685909	728354	767716	660208	961767	796666	723069	567268	525509	536887	698091	638413	724329	712565	858616	855021	728354	696708
C34:2 PE plasmalogen	804788	830142	716061	729611	788081	769265	1106519	1033277	959923	1055949	1000059	821733	905607	921049	747014	420203	574357	483314	813567	501300	691294	1262195	508862	1490907	592345	869548	804788	800295	898889	811135	781264	584043	488935	578918	2544004	581329	511247	574355	507228	653318	556536	750167	391349	497637	509276	446225	526479	845305	804788	758869	599850	1405082	1106090	1507965	477002	485312	713288	1535922	635520	730699	704872	777630	769211	804788	812129
C36:5 PE plasmalogen	7999791	8398872	8077555	7978415	8838763	8601922	8887386	12499657	9496706	5158356	10117328	9200883	8326953	9598111	8084637	7743559	7563611	6728493	7991934	7156897	7894525	6959938	6821745	18002127	8118926	9662215	7999791	8072015	9516119	7639127	8151892	8325962	6865210	6917990	7191003	6468854	7281827	8593020	7795318	7685274	8157650	7114132	7122941	7988930	7260236	6490954	6201041	7939592	7999791	8154187	6979417	8275388	7053374	7535423	7554556	6630900	7113495	7679832	7913843	7755399	7691786	8514824	8485535	7999791	8139211
C38:7 PE plasmalogen	5289712	5549850	3581090	3566622	3507250	3359232	3254376	3962491	4492798	14133945	4088231	3549132	6062679	3895102	3462012	3048060	4381639	2432216	9347442	2660432	4417132	4990236	3079922	5521475	3462000	4372166	5289712	5403247	4909500	10582252	3998584	4228414	6008189	3301498	4255917	7956003	4741962	3826044	3268021	6823409	4499885	9937563	2941148	5551816	5604443	4954335	8782796	4178893	5289712	5402375	6720216	5401999	12957332	5531271	4619424	6333625	7026899	4580461	6061443	2823164	2752058	3295295	3293569	5289712	5328548
C38:6 PE plasmalogen	5784307	6035492	5693585	5711041	5441396	5297634	5369046	7090811	6688594	6878001	6239775	5851930	5743810	5937681	4891398	5079335	5759753	4580657	7014600	5333044	5928063	5763936	4770500	11551654	6029877	5915112	5784307	5918533	6038477	6488117	5231398	5451211	5663604	5188633	7156347	5778010	5576571	5420844	4786753	5627022	4934824	5902313	4381607	5549762	4688018	4598853	5231110	5766797	5784307	5970092	5559223	6555209	7041046	6189180	5820204	5434105	6012823	6043221	5912484	5147036	4986776	5414084	5364322	5784307	5870294
C38:5 PE plasmalogen	8781550	9210555	8977363	8998732	8874198	8534442	8404413	13594641	11183585	6788739	9929699	10297936	7824983	8962561	8065358	7404290	8945824	7617705	8378251	7869663	10018886	8634422	7598694	20624367	10738674	8799999	8781550	8896599	9381742	7316011	7706603	7882053	7926604	8393988	10047387	7883958	9378339	8044947	7514556	8077466	7402014	6322249	7064323	7634543	6544009	6794397	6783636	9150683	8781550	8831719	7911779	9535363	7972805	9754857	8731502	8218200	8893486	9676917	9519520	8612176	8249852	8988386	8924793	8781550	8871090
C40:7 PE plasmalogen	5332175	5529347	3994043	4010874	3400026	3359593	2776506	4312739	4476798	15094336	3524745	3560459	6283030	3311058	2916440	2521364	4352480	2446436	8516433	2719060	4663414	5318047	3090302	7799217	4017786	3348114	5332175	5412289	4232461	11025269	3073696	3317857	5476536	3209233	4831405	7806674	5072995	2964225	2761016	6954041	4404048	9799588	2604585	5589021	5412523	5186590	8947157	4147158	5332175	5336830	6851201	5518622	12311556	6329648	4262606	6652431	7645670	5124808	6068220	3120133	3036444	3452336	3470279	5332175	5367255
C36:3 PS plasmalogen	81983	82423	93617	88423	74515	76882	52210	48887	82450	59820	52824	80818	37389	63234	64034	90036	144170	77294	134080	71301	80157	77664	47326	23281	51857	45716	81983	73137	65681	61185	69681	134985	103000	59134	80466	96233	77352	111644	79770	64907	45974	71168	62751	68797	17285	70520	55856	124799	81983	85416	72376	106892	80701	58233	123884	119220	95227	90830	99530	45822	53960	63354	67426	81983	88189
C36:2 PS plasmalogen	187445	191480	419134	430729	311432	326744	269822	220631	260261	62048	139556	173969	82499	164581	115395	159432	282309	179818	274557	183773	219994	179154	179330	142121	215625	138015	187445	203915	184829	89703	148749	204782	194667	166369	223383	229749	222456	209020	158380	141093	83555	93435	126288	143376	34820	99685	60134	271170	187445	210060	147624	259892	168584	193525	272535	319402	257122	254494	226223	309906	318798	361037	331110	187445	181849
C14:0 SM	41766	42477	55394	53403	23600	33574	27013	41283	40562	1132	16272	32721	25494	65464	51513	45817	55925	28388	68483	48049	45746	29768	28884	102683	21664	35514	41766	36427	31429	23910	49299	38570	25533	38929	42174	45550	22233	39560	20775	23728	23895	24403	22680	36035	13881	28504	41477	69205	41766	42500	50425	65876	18791	37279	58679	56764	58879	34971	58842	32922	30312	52784	35114	41766	38108
C16:1 SM	1558115	1522122	1529433	1532120	1478583	1603781	1218682	2670935	1726239	823142	1675764	1673225	1433135	2159254	1412500	1394360	1470473	906813	1341712	1162819	1360547	1020679	1016564	2967819	1506710	1606034	1558115	1578727	1563331	1618563	1492480	1495390	1133365	1079652	1121787	1300506	1034094	1407674	1077531	1595668	1707334	1569398	1051254	1661309	1413145	1042097	1102259	1731101	1558115	1602268	1192345	2016049	1905247	1691044	1420873	1383862	1751018	1640372	1554190	1296998	1371116	1745803	1659867	1558115	1535843
C16:0 SM	35679475	34478140	28353921	27821234	28752807	30813307	26736686	55279265	42285866	19325022	36690074	34687743	28929065	37563612	31767622	28457734	35836138	26514295	21287309	25735023	40511595	24707019	22398615	146636436	38619996	35072694	35679475	36555258	37579911	32397134	33418559	32720723	29239990	26181947	22410443	30747268	25769384	29141239	25027836	32168426	28332433	24086292	23602671	29745825	22157252	25144303	27519339	34928450	35679475	35390392	27302223	40625696	37033223	36875981	33579768	34015257	38087963	38305059	38964091	25376412	26797272	32150622	31416180	35679475	35016152
C18:1 SM	1271858	1302346	1289097	1233685	1140966	1153825	840691	1463313	1084809	899592	1035330	998951	1024751	1405314	1015196	1080489	1397334	917887	1905767	1040293	1175334	973706	898021	1316062	1169671	911897	1271858	1216782	934662	1336182	934780	1185552	1107171	999055	1316186	1450218	1136514	980763	774127	1416050	1005841	1346248	770757	1148140	878135	855782	1170570	1601607	1271858	1282015	1406522	1673501	2112600	1421527	1387196	1518134	1816181	1532141	1535275	1004442	1040990	1172126	1219144	1271858	1286554
C18:0 SM	12867787	13014070	12207953	11834047	11041126	11154020	8250862	10564447	9939874	14263513	8864317	7758546	10237503	10038199	10347185	9104044	15531801	12272951	15068850	10394116	14081178	10414989	10879718	10666256	11657590	9029914	12867787	12426305	9962571	15593266	10189705	12301377	13022404	11579856	11469187	18167757	13227942	8979360	8648712	14385960	9251890	13247272	8592164	10469032	8830988	11357648	17265625	15259535	12867787	12934235	18093112	14941185	21137885	13558742	14997893	20040176	17900219	13504046	18143150	9684185	9907436	10894388	10834401	12867787	12654386
C20:0 SM	2012982	2081487	2092897	2060751	2053489	1994677	1833109	2249601	2349079	1212324	1758588	1840162	1426560	1806836	2014866	1484169	2848677	2339959	2371101	1945733	2430910	2004711	2118910	1262457	2613271	1982582	2012982	1935795	2121400	1890892	1957273	2171451	2152745	2244722	2456401	2688844	2257866	1760968	1719115	1936274	1547702	1275593	1591101	1585096	1161481	1911717	1915516	2367865	2012982	2004430	2326390	2476652	2039989	1900546	2405438	2861608	2082138	1956003	2934807	1663331	1698349	1903334	1860549	2012982	1988167
C22:0 SM	2925701	2798710	3785012	3725434	3658389	3529836	3300662	2960201	3503925	1421081	2592361	2885336	2184195	3007382	2991855	2614778	4393653	3792979	3051000	3207631	3349425	2786317	3709760	1862457	4222316	3385682	2925701	2973689	3819357	2832020	3487018	3378278	3082375	3463604	3578359	4031288	3685106	3117150	3098393	2963505	2607469	2018041	2982004	2635559	2219537	3377295	3193533	3613023	2925701	3022908	3268450	3574131	2375740	2847748	3630312	4882368	2708035	2589900	3656199	3046017	3072157	3233399	3224775	2925701	2996947
sphingosine	819318	769356	427652	417879	332278	343404	445612	2616715	1400314	1942675	730105	767400	387112	600054	480236	822848	935582	797019	919735	639110	965474	636415	548777	3138163	937909	387055	819318	824677	549040	465168	443526	598880	923484	841200	628212	969347	694102	523329	410038	434614	359042	433803	529814	502787	350668	539373	519836	1085507	819318	793033	991111	922339	807103	895340	1163679	1048105	990230	815521	814282	332828	356307	414997	378710	819318	783877
sphinganine	214022	206753	149240	150556	160947	171507	132209	380909	221908	267849	159765	170260	79547	148380	81636	169682	344551	212715	394865	332669	248940	203175	301132	575763	232840	86465	214022	198720	102167	106421	91081	104468	279024	259738	228890	289077	316800	115253	100274	125988	66763	87674	125202	121082	78751	119783	128023	381486	214022	215900	241155	235667	166775	207529	396369	314268	214237	222763	200029	129795	130029	196372	191613	214022	198228
C16:0 Ceramide (d18:1)	2122408	2168046	2315266	2181914	2678087	2599613	2089218	2768895	2299918	1534020	2070367	1983216	1768629	2073978	2085738	1979537	1536939	1575074	1466879	1850007	2211652	1407631	1717332	4587955	2038887	1763310	2122408	2068889	1984193	1880491	1676994	1234944	1466221	1563437	1258086	1583015	1563116	1594427	1633470	1960291	2479188	1965263	1559460	1836212	2301561	1433188	1577145	1942920	2122408	2153222	1213124	1725183	1296308	1643418	1654201	1540201	1627072	1931304	1922609	2071455	2179239	2302276	2365612	2122408	2354471
C24:1 ceramide (d18:1)	3173252	3002127	2879277	3012129	2713418	2595770	2354118	2906203	2843528	1674495	2383779	2492046	2268428	2860438	2532044	3459947	3519672	4746163	4035950	3431381	3736945	2934576	3683229	5219846	3417534	2466247	3173252	3310474	2492422	2853750	2936756	2509871	3669722	5041505	3971677	4004143	4022945	2765180	2571523	2558762	2621701	2787693	2730236	2551373	3133266	2320735	2662913	3147678	3173252	3137651	2078094	2309890	1525180	2566559	3191938	3165078	2636735	2424027	2910193	2992152	2726016	2252913	2374561	3173252	3237898
C34:1 DAG	75174	84129	94959	105513	193317	167769	142889	158697	131908	50864	166678	137224	45383	165015	52944	120248	56268	47601	118972	74133	71156	90901	67680	52006	57067	167777	75174	87910	140544	177277	123350	107006	90915	62319	94770	50851	76800	98423	53672	56845	56643	102687	97053	101454	83232	51472	71438	93493	75174	75453	64855	124000	78223	100749	78824	86614	38645	74441	43782	98175	91862	91349	99777	75174	61736
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]	6.69
valine-d8	C5H3D8NO2	126.1367	125.1292	valine-d8 [iSTD]	7.39
1-methyladenosine	C11H15N5O4	282.1191	281.1124	1-Methyladenosine	7.66
1-methylhistamine	C6H11N3	126.1028	125.0953	1-Methylhistamine	9.62
1-methylnicotinamide	C7H9N2O	137.0707	137.0715	1-Methyl nicotinamide	8.22
21-deoxycortisol	C21H30O4	347.221	346.2144	21-Deoxycortisol	2.03
2-aminoisobutyrate	C4H9NO2	104.0707	103.0633	Aminoisobutyric acid	7.58
2'-deoxyadenosine	C10H13N5O3	252.1083	251.1018	Deoxyadenosine	5.2
2'-deoxycytidine	C9H13N3O4	228.0968	227.0906	Deoxycytidine	5.98
3-methylhistidine	C7H11N3O2	170.0917	169.0851	3-Methylhistidine	9.76
4-guanidinobutanoate	C5H11N3O2	146.092	145.0851	4-Guanidinobutanoic acid	7.21
4-pyridoxate	C8H9NO4	184.0596	183.0532	4-Pyridoxic acid	4
5-methylcytidine	C10H15N3O5	258.1081	257.1012	5-Methylcytidine	5.98
5-methylcytosine	C5H7N3O	126.0663	125.0589	5-Methylcytosine	6.11
7-methylguanine	C6H7N5O	166.0718	165.0651	7-Methylguanine	5.76
acetylcholine	C7H16NO2	146.1172	146.1181	Acetylcholine	7.81
adenosine	C10H13N5O4	268.1036	267.0968	Adenosine	4.99
ADMA/SDMA	C8H18N4O2	203.1491	202.143	Dimethylarginine/symmetric dimethyl-L-arginine	9.7
alanine	C3H7NO2	90.0551	89.0477	Alanine	7.74
allantoin	C4H6N4O3	159.0508	158.044	Allantoin	3.53
alpha-glycerophosphocholine	C8H20NO6P	258.1097	257.1028	sn-Glycero-3-phosphocholine	10.33
anserine	C10H16N4O3	241.1287	240.1222	Anserine	10.4
arachidoyl ethanolamide	C22H45NO2	356.3515	355.345	Eicosanoyl-EA	2
arginine	C6H14N4O2	175.1181	174.1117	Arginine	9.08
asparagine	C4H8N2O3	133.0608	132.0535	Asparagine	7.84
aspartate	C4H7NO4	134.0447	133.0375	Aspartic acid	7.89
beta-alanine	C3H7NO2	90.055	89.0477	beta-Alanine	7.92
beta-guanidinopropionate	C4H9N3O2	132.0767	131.0695	3-Guanidinopropanoic acid	7.43
betaine	C5H11NO2	118.0865	117.079	Betaine	8.95
biliverdin	C33H34N4O6	583.2538	582.2478	Biliverdin	1.97
biotin	C10H16N2O3S	245.0946	244.0882	Biotin	3.85
butyrobetaine	C7H15NO2	146.1172	145.1103	3-Dehydroxycarnitine	8.73
carnitine	C7H15NO3	162.1118	161.1052	Carnitine	8.75
C2 carnitine	C9H17NO4	204.1219	203.1158	CAR(2:0)	8.63
C3 carnitine	C10H19NO4	218.1377	217.1314	CAR(3:0)	8.31
C3-DC carnitine	C10H17NO6	248.1123	247.1056	CAR(DC3:0)	9.34
C3-DC-CH3 carnitine	C11H19NO6	262.1282	261.1212	CAR(DC3:0(2Me))	8.49
C4 carnitine	C11H21NO4	232.1535	231.1471	CAR(4:0)	7.98
C4-OH carnitine	C11H21NO5	248.1487	247.142	CAR(4:0(OH))	8.81
C5 carnitine	C12H23NO4	246.1694	245.1627	CAR(5:0)	7.76
C5:1 carnitine	C12H21NO4	244.1539	243.1471	CAR(5:1)	7.84
C6 carnitine	C13H25NO4	260.1853	259.1784	CAR(6:0)	7.52
C7 carnitine	C14H27NO4	274.2009	273.194	CAR(7:0)	7.4
C8 carnitine	C15H29NO4	288.2164	287.2097	CAR(8:0)	7.3
C10 carnitine	C17H33NO4	316.2474	315.241	CAR(10:0)	7.1
C10:2 carnitine	C17H29NO4	312.2164	311.2097	CAR(10:2)	7.17
C12 carnitine	C19H37NO4	344.2787	343.2723	CAR(12:0)	6.92
C12:1 carnitine	C19H35NO4	342.263	341.2566	CAR(12:1)	6.94
C14 carnitine	C21H41NO4	372.3099	371.3036	CAR(14:0)	6.75
C14:1 carnitine	C21H39NO4	370.2943	369.2879	CAR(14:1)	6.77
C14:2 carnitine	C21H37NO4	368.2786	367.2723	CAR(14:2)	6.82
C16 carnitine	C23H45NO4	400.3411	399.3349	CAR(16:0)	6.65
C16-OH carnitine	C23H45NO5	416.3363	415.3298	CAR(16:0(OH))	7.08
C18 carnitine	C25H49NO4	428.3724	427.3662	CAR(18:0)	6.53
C18:1 carnitine	C25H47NO4	426.3569	425.3505	CAR(18:1)	6.55
C18:1-OH carnitine	C25H47NO5	442.352	441.3454	CAR(18:1(OH))	7
C18:2 carnitine	C25H45NO4	424.3412	423.3349	CAR(18:2)	6.6
C20 carnitine	C27H53NO4	456.4041	455.3975	CAR(20:0)	6.43
C20:4 carnitine	C31H54NO4	448.3412	447.3349	CAR(20:4)	6.5
C-glycosyltryptophan	C17H22N2O7	367.1488	366.1427	C-Glycosyltryptophan	7.03
choline	C5H14NO	104.1071	104.1075	Choline	8.27
citrulline	C6H13N3O3	176.1021	175.0957	Citrulline	8.27
cotinine N-oxide	C10H12N2O2	193.0961	192.0899	Cotinine N-oxide	6.72
creatine	C4H9N3O2	132.0767	131.0695	Creatine	8.23
creatinine	C4H7N3O	114.0665	113.0589	Creatinine	6.48
cyclohexylamine	C6H13N	100.1122	99.1048	Cyclohexylamine	6.45
cytidine	C9H13N3O5	244.0922	243.0855	Cytidine	5.82
dimethylglycine	C4H9NO2	104.0708	103.0633	Dimethylglycine	8.48
ectoine	C6H10N2O2	143.0812	142.0742	Ectoine	8.87
GABA	C4H9NO2	104.0707	103.0633	gamma-Aminobutyric acid	7.5
glutamate	C5H9NO4	148.06	147.0532	Glutamic acid	7.52
glutamine	C5H10N2O3	147.076	146.0691	Glutamine	7.94
glutathione reduced	C10H17N3O6S	308.0904	307.0838	Glutathione	7.75
glycine	C2H5NO2	76.0393	75.032	Glycine	7.84
glycocholate	C26H43NO6	466.3178	465.309	Glycocholic acid	5.18
guanidinoacetate	C3H7N3O2	118.0614	117.0538	Guanidoacetic acid	7.78
guanosine	C10H13N5O5	284.0985	283.0917	Guanosine	5.21
hippurate	C9H9NO3	180.0644	179.0582	Hippuric acid	2.56
histamine	C5H9N3	112.0872	111.0796	Histamine	9.17
histidine	C6H9N3O2	156.0762	155.0695	Histidine	9.29
homoarginine	C7H16N4O2	189.1337	188.1273	Homoarginine	9.12
hydroxyproline	C5H9NO3	132.0655	131.0582	Hydroxyproline	7.82
hypotaurine	C2H7NO2S	110.0273	109.0198	Hypotaurine	7.92
imidazole propionate	C6H8N2O2	141.0656	140.058578	Imidazolepropionic acid	7.4
imidazoleacetate	C5H6N2O2	127.0504	126.0429	Imidazoleacetic acid	8.02
inosine	C10H12N4O5	269.0877	268.0808	Inosine	4.78
isoleucine	C6H13NO2	132.1018	131.0946	Isoleucine	7.07
kynurenate	C10H7NO3	190.0488	189.0426	Kynurenic acid	5.18
leucine	C6H13NO2	132.1018	131.0946	Leucine	6.94
linoleoyl ethanolamide	C20H37NO2	324.2889	323.2824	Linoleoyl-EA	2.01
lysine	C6H14N2O2	169.094	146.1055	Lysine	9.29
methionine	C5H11NO2S	150.0579	149.0511	Methionine	6.99
methylguanidine	C2H7N3	74.0714	73.064	Methylguanidine	6.81
methylthioadenosine	C11H15N5O3S	298.0962	297.0896	5'-Methylthioadenosine	4.24
N1-acetylspermidine	C9H21N3O	188.1747	187.1685	N1-Acetylspermidine	9.8
N1-methyl-2-pyridone-5-carboxamide	C7H8N2O2	153.0654	152.0586	N1-Methyl-2-pyridone-5-carboxamide	4.32
N4-acetylcytidine	C11H15N3O6	286.1028	285.0961	N4-Acetylcytidine	4.26
N6,N6,N6-trimethyllysine	C9H20N2O2	189.1587	188.1525	N-6-Trimethyllysine	11.16
N6,N6-dimethyllysine	C8H18N2O2	175.1432	174.136828	N(6),N(6)-Dimethyl-lysine	10.19
N6-methyllysine	C7H16N2O2	161.1279	160.1212	N(6)-Methyllysine	9.66
N-acetylaspartate	C6H9NO5	176.0545	175.0481	N-Acetylaspartic acid	4.23
N-acetylhistamine	C7H11N3O	154.0971	153.0902	N-Acetylhistamine	7.75
N-acetylleucine	C8H15NO3	174.1114	173.1052	N-Acetylleucine	2.85
N-acetylornithine	C7H14N2O3	175.1069	174.1004	N-Acetylornithine	8.35
N-acetylputrescine	C6H14N2O	131.1179	130.1106	N-Acetylputrescine	7.91
N-carbamoyl-beta-alanine	C4H8N2O3	133.0607	132.0535	Ureidopropionic acid	4.06
niacinamide	C6H6N2O	123.0556	122.048	Niacinamide	3.82
nicotinate	C6H5NO2	124.0395	123.032	Nicotinic acid	3.66
N-lauroylglycine	C14H27NO3	258.2061	257.199094	N-Lauroylglycine	2.41
N-methylproline	C6H11NO2	130.0864	129.078979	N-Methyl-proline	8.61
NMMA	C7H16N4O2	189.1335	188.1273	Targinine	9.3
ornithine	C5H12N2O2	133.0972	132.0899	Ornithine	9.21
pantothenate	C9H17NO5	220.1169	219.1107	Pantothenic acid	2.95
phenylacetylglycine	C10H11NO3	194.0802	193.0739	Phenylacetylglycine	2.65
phenylalanine	C9H11NO2	166.0854	165.079	Phenylalanine	6.68
phosphocholine	C5H14NO4P	184.0722	183.066	Choline phosphate	10.75
phosphoethanolamine	C2H8NO4P	142.0261	141.0191	Phosphoethanolamine	8.52
pipecolate	C6H11NO2	130.0863	129.079	Pipecolic acid	7.95
proline	C5H9NO2	116.0709	115.0633	Proline	8.07
proline-betaine	C7H13NO2	144.1016	143.0946	Proline betaine	9.24
putrescine	C4H12N2	89.1074	88.1	Putrescine	9.34
ribothymidine	C10H14N2O6	259.0929	258.0852	Ribothymidine	2.44
S-adenosylhomocysteine	C14H20N6O5S	385.1278	384.1216	S-Adenosylhomocysteine	8.06
S-adenosylmethionine	C15H23N6O5S	399.1436	399.1451	S-Adenosylmethionine	10.07
serine	C3H7NO3	106.0501	105.0426	Serine	7.56
serotonin	C10H12N2O	177.1013	176.095	Serotonin	6.28
S-methyl-L-cysteine-S-oxide	C4H9NO3S	152.0321	151.030316	S-Methylcysteine S-oxide	8.52
spermidine	C7H19N3	146.1648	145.1579	Spermidine	10.75
taurine	C2H7NO3S	126.0221	125.0147	Taurine	5.99
thiamine	C12H17N4OS	265.1114	265.1123	Thiamine	9.76
threonine	C4H9NO3	120.0659	119.0582	Threonine	7.52
trigonelline	C7H7NO2	138.0548	137.0477	Trigonelline	8.84
trimethylamine-N-oxide	C3H9NO	76.0757	75.0684	Trimethylamine N-oxide	8.09
tryptophan	C11H12N2O2	205.096	204.0899	Tryptophan	6.46
tyrosine	C9H11NO3	182.0802	181.0739	Tyrosine	6.75
urate	C5H4N4O3	169.0349	168.0283	Uric acid	4.14
urocanate	C6H6N2O2	139.05	138.0429	Urocanic acid	4.62
valine	C5H11NO2	118.0865	117.079	Valine	7.37
xanthine	C5H4N4O2	153.0402	152.0334	Xanthine	3.62
xanthosine	C10H12N4O6	285.0823	284.0757	Xanthosine	4.3
C14:0 LPC	C22H46NO7P	468.3079	467.3012	LPC(14:0)	7.85
C16:1 LPC	C24H48NO7P	494.3238	493.3168	LPC(16:1)	7.76
C16:0 LPC	C24H50NO7P	496.3393	495.3325	LPC(0:0/16:0)	7.71
C18:3 LPC	C26H48NO7P	518.3216	517.3168	LPC(18:3)	7.73
C18:2 LPC A	C26H50NO7P	520.3397	519.3325	LPC(0:0/18:2)_hp_a	7.7
C18:2 LPC B	C26H50NO7P	520.3397	519.3325	LPC(0:0/18:2)_hp_b	7.61
C18:1 LPC	C26H52NO7P	522.3553	521.3481	LPC(18:1)	7.65
C18:0 LPC	C26H54NO7P	524.371	523.3638	LPC(18:0)	7.6
C20:5 LPC	C28H48NO7P	542.3217	541.3168	LPC(20:5)	7.7
C20:4 LPC A	C28H50NO7P	544.3398	543.3325	LPC(20:4)_hp_a	7.51
C20:4 LPC B	C28H50NO7P	544.3399	543.3325	LPC(20:4)_hp_b	7.63
C20:3 LPC	C28H52NO7P	546.3508	545.3481	LPC(20:3)	7.5
C20:1 LPC	C28H56NO7P	550.3869	549.3794	LPC(20:1)	7.52
C22:6 LPC	C30H50NO7P	568.3383	567.3325	LPC(22:6)	7.47
C22:5 LPC	C30H52NO7P	570.3542	569.3481	LPC(22:5)	7.48
C22:4 LPC	C30H54NO7P	572.3709	571.3638	LPC(22:4)	7.44
C16:1 LPC plasmalogen	C24H50NO6P	480.3443	479.3376	LPC(P-16:0)/LPC(O-16:1)	7.55
C18:1 LPC plasmalogen A	C26H54NO6P	508.3758	507.3689	LPC(P-18:0)/LPC(O-18:1)_hp_a	7.75
C18:1 LPC plasmalogen B	C26H54NO6P	508.3756	507.3689	LPC(P-18:0)/LPC(O-18:1)_hp_b	7.44
C16:0 LPE	C21H44NO7P	454.2922	453.2855	LPE(16:0)	6.23
C18:3 LPE	C23H42NO7P	476.2744	475.2699	LPE(18:3)	6.23
C18:2 LPE	C23H44NO7P	478.2923	477.2855	LPE(18:2)	6.14
C18:1 LPE	C23H46NO7P	480.308	479.3012	LPE(18:1)	6.18
C18:0 LPE A	C23H48NO7P	482.3238	481.3168	LPE(18:0)_hp_a	6.15
C18:0 LPE B	C23H48NO7P	482.3236	481.3168	LPE(18:0)_hp_b	7.77
C20:4 LPE	C25H44NO7P	502.2923	501.2855	LPE(20:4)	6.08
C20:0 LPE	C25H52NO7P	510.3551	509.3481	LPE(20:0)	7.65
C22:6 LPE	C27H44NO7P	526.2929	525.2855	LPE(22:6)	6.06
C30:0 PC	C38H76NO8P	706.5342	705.5309	PC(30:0)	6.68
C32:2 PC	C40H76NO8P	730.5347	729.5309	PC(32:2)	6.65
C34:4 PC	C42H76NO8P	754.5337	753.5309	PC(34:4)	6.57
C34:3 PC	C42H78NO8P	756.5471	755.5465	PC(34:3)	6.62
C36:2 PC	C44H84NO8P	786.595	785.5935	PC(36:2)	6.56
C34:3 PC plasmalogen	C42H80NO7P	742.5713	741.5672	PC(P-34:2)/PC(O-34:3)	6.55
C36:5 PC plasmalogen	C44H80NO7P	766.569	765.5672	PC(P-36:4)/PC(O-36:5)	6.46
C36:3 PE plasmalogen	C41H78NO7P	728.5554	727.5516	PE(P-36:2)/PE(O-36:3)	5.38
C38:7 PC plasmalogen	C46H80NO7P	790.5695	789.5672	PC(P-38:6)/PC(O-38:7)	6.44
C38:6 PC plasmalogen	C46H82NO7P	792.5848	791.5829	PC(P-38:5)/PC(O-38:6)	6.43
C34:2 PE	C39H74NO8P	716.5187	715.5152	PE(34:2)	5.45
C34:0 PE	C39H78NO8P	720.5505	719.5465	PE(34:0)	6.66
C36:4 PE	C41H74NO8P	740.5192	739.5152	PE(36:4)	5.39
C36:2 PE	C41H78NO8P	744.5501	743.5465	PE(36:2)	5.42
C38:6 PE	C43H74NO8P	764.5169	763.5152	PE(38:6)	5.37
C38:4 PE	C43H78NO8P	768.5477	767.5465	PE(38:4)	5.36
C40:6 PE	C45H78NO8P	792.5482	791.5465	PE(40:6)	5.33
C34:3 PE plasmalogen	C39H74NO7P	700.5233	699.5203	PE(P-34:2)/PE(O-34:3)	5.4
C34:2 PE plasmalogen	C39H76NO7P	702.5389	701.5359	PE(P-34:1)/PE(O-34:2)	5.4
C36:5 PE plasmalogen	C41H74NO7P	724.524	723.5203	PE(P-36:4)/PE(O-36:5)	5.33
C38:7 PE plasmalogen	C43H74NO7P	748.5218	747.5203	PE(P-38:6)/PE(O-38:7)	5.32
C38:6 PE plasmalogen	C43H76NO7P	750.5372	749.5359	PE(P-38:5)/PE(O-38:6)	5.31
C38:5 PE plasmalogen	C43H78NO7P	752.5529	751.5516	PE(P-38:4)/PE(O-38:5)	5.3
C40:7 PE plasmalogen	C45H78NO7P	776.5533	775.5516	PE(P-40:6)/PE(O-40:7)	5.28
C36:3 PS plasmalogen	C42H78NO9P	772.5446	771.5414	PS(P-36:2)/PS(O-36:3)	6.68
C36:2 PS plasmalogen	C42H80NO9P	774.5602	773.5571	PS(P-36:1)/PS(O-36:2)	6.69
C14:0 SM	C37H75N2O6P	675.5394	674.5363	SM(d18:1/14:0)	7.23
C16:1 SM	C39H77N2O6P	701.5552	700.5519	SM(d18:1/16:1)	7.19
C16:0 SM	C39H79N2O6P	703.5707	702.5676	SM(d18:1/16:0)	7.18
C18:1 SM	C41H81N2O6P	729.5871	728.5832	SM(d18:1/18:1)	7.12
C18:0 SM	C41H83N2O6P	731.6028	730.5989	SM(d18:1/18:0)	7.1
C20:0 SM	C43H87N2O6P	759.6317	758.6302	SM(d18:1/20:0)	7.04
C22:0 SM	C45H91N2O6P	787.6634	786.6615	SM(d18:1/22:0)	6.99
sphingosine	C18H37NO2	300.289	299.2824	Sphingosine	5.78
sphinganine	C18H39NO2	302.3046	301.2981	Sphinganine	5.79
C16:0 Ceramide (d18:1)	C34H67NO3	538.5195	537.5121	Cer(d18:1/16:0)	1.87
C24:1 ceramide (d18:1)	C42H83NO3	648.6262	649.6373	Cer(d18:0/24:1)	1.82
C34:1 DAG	C37H70O5	617.5111	594.5223	DG(34:1)	1.61
METABOLITES_END
#END