#METABOLOMICS WORKBENCH efahy_20230425_000105 DATATRACK_ID:4003 STUDY_ID:ST002688 ANALYSIS_ID:AN004361 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 White
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=0399m_MoTrPAC_PASS1B_HP-PREFA01.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFB01	Group:QC-Pooled | Timepoint:0 hour | Sex:-	raw_file=0399n_MoTrPAC_PASS1B_HP-PREFB01.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_Sed01	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0399o_MoTrPAC_PASS1B_HP-Sed01-WAT.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_Sed02	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0399p_MoTrPAC_PASS1B_HP-Sed02-WAT.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_IPE01	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0399q_MoTrPAC_PASS1B_HP-IPE01-WAT.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_IPE02	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0399r_MoTrPAC_PASS1B_HP-IPE02-WAT.raw
SUBJECT_SAMPLE_FACTORS           	BC49E4EF-E2FE-4269-BAF0-461F768BD95D	90217017007	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0400_MoTrPAC_PASS1B_HP-90217017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	0BD282C7-7832-4581-9089-08A32D557034	90218017007	Group:Training | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0401_MoTrPAC_PASS1B_HP-90218017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	955498F4-70A0-4D50-A2BA-619A8FED8FEF	90222017007	Group:Training | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0402_MoTrPAC_PASS1B_HP-90222017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	CFE06932-9314-4BCC-B2D9-73883D5FCDFB	90223017007	Group:Training | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0403_MoTrPAC_PASS1B_HP-90223017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	3719CB62-B551-49BE-94A0-E51DFE13D30D	90225017007	Group:Training | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0404_MoTrPAC_PASS1B_HP-90225017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	F65955CE-E49F-48C7-B861-02A2FDF6F9B8	90227017007	Group:Training | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0405_MoTrPAC_PASS1B_HP-90227017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	0559B193-BED3-4170-B045-10A2B6441CB6	90229017007	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0406_MoTrPAC_PASS1B_HP-90229017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	90CFE5A4-76FE-4458-A2B1-A66F0B60118E	90232017007	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0407_MoTrPAC_PASS1B_HP-90232017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	F0D83B29-8EFA-4CDE-B1AA-2358AC220ECF	90237017007	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0408_MoTrPAC_PASS1B_HP-90237017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	FCE9ABE6-B60B-4934-BAE5-56AF8B11ECEC	90239017007	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0409_MoTrPAC_PASS1B_HP-90239017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	1628FB23-6F66-47D4-8D82-63C87726F0FD	90245017007	Group:Control | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0410_MoTrPAC_PASS1B_HP-90245017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	69FD4884-786D-4F2A-97B1-6174FBD25D60	90248017007	Group:Control | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0411_MoTrPAC_PASS1B_HP-90248017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	0D5071F5-D166-4CF1-BE8B-EB4DF6E04C0E	90251017007	Group:Training | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0412_MoTrPAC_PASS1B_HP-90251017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	07AF7369-F082-4CA7-99D5-D973F4A162C9	90252017007	Group:Control | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0413_MoTrPAC_PASS1B_HP-90252017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	2479BEE5-2A38-4D09-B15B-B1715F561A9F	90254017007	Group:Training | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0414_MoTrPAC_PASS1B_HP-90254017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	0A4A7935-3AF4-463F-84E3-DCF07671509D	90258017007	Group:Training | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0415_MoTrPAC_PASS1B_HP-90258017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	04C84D7E-FC8C-422F-AE4B-CAFADB63407B	90259017007	Group:Training | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0416_MoTrPAC_PASS1B_HP-90259017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	F9BEE1FA-E2DB-4BE4-A79C-99D585D6FD17	90265017007	Group:Control | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0417_MoTrPAC_PASS1B_HP-90265017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	A77AC89A-1D9E-4516-9DA4-2BE99C8126EF	90266017007	Group:Control | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0418_MoTrPAC_PASS1B_HP-90266017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	2B969165-1A52-43AA-8FD9-39AFA62F094F	90267017007	Group:Training | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0419_MoTrPAC_PASS1B_HP-90267017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFA02	Group:QC-DriftCorrection | Timepoint:0 hour | Sex:-	raw_file=0419a_MoTrPAC_PASS1B_HP-PREFA02.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFB02	Group:QC-Pooled | Timepoint:0 hour | Sex:-	raw_file=0419b_MoTrPAC_PASS1B_HP-PREFB02.raw
SUBJECT_SAMPLE_FACTORS           	22D700B9-EDD0-4BC8-8155-EB9C39417F81	90280017007	Group:Training | Timepoint:4 weeks of training | Sex:Male	raw_file=0420_MoTrPAC_PASS1B_HP-90280017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	1CA4210C-3CE6-4A5A-996B-673EBDEB3B81	90281017007	Group:Training | Timepoint:4 weeks of training | Sex:Male	raw_file=0421_MoTrPAC_PASS1B_HP-90281017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	9F3E1040-D409-421E-B635-2572DC20ED89	90283017007	Group:Training | Timepoint:4 weeks of training | Sex:Male	raw_file=0422_MoTrPAC_PASS1B_HP-90283017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	569A9229-04E8-414A-A195-FE9E8F1B66AB	90289017007	Group:Training | Timepoint:4 weeks of training | Sex:Male	raw_file=0423_MoTrPAC_PASS1B_HP-90289017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	E4271AF1-899A-4A65-9D8D-BF18CEE3F1CF	90292017007	Group:Training | Timepoint:4 weeks of training | Sex:Male	raw_file=0424_MoTrPAC_PASS1B_HP-90292017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	2E37478F-525F-4E5E-A882-EE75FD0CFB29	90406017007	Group:Training | Timepoint:4 weeks of training | Sex:Female	raw_file=0425_MoTrPAC_PASS1B_HP-90406017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	A9CE3E3D-31A0-4443-8A7F-8FD831D79248	90410017007	Group:Training | Timepoint:4 weeks of training | Sex:Female	raw_file=0426_MoTrPAC_PASS1B_HP-90410017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	3D5BC47C-BB3D-45A2-8DB8-D7ADCD51997C	90412017007	Group:Training | Timepoint:4 weeks of training | Sex:Female	raw_file=0427_MoTrPAC_PASS1B_HP-90412017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	89D6F615-D17C-4EB9-88EB-A602940FF179	90416017007	Group:Training | Timepoint:4 weeks of training | Sex:Female	raw_file=0428_MoTrPAC_PASS1B_HP-90416017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	FE012DC0-AF32-4C70-A4D4-F042B8BC4EC6	90420017007	Group:Training | Timepoint:4 weeks of training | Sex:Female	raw_file=0429_MoTrPAC_PASS1B_HP-90420017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	6D680EA2-C62B-4A35-8B6E-2ED6A79CB017	90421017007	Group:Training | Timepoint:1 week of training or control time | Sex:Male	raw_file=0430_MoTrPAC_PASS1B_HP-90421017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	53F914B0-FD4F-4340-84A6-48341EAB3798	90422017007	Group:Training | Timepoint:1 week of training or control time | Sex:Male	raw_file=0431_MoTrPAC_PASS1B_HP-90422017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	D350D633-8D95-4783-99F2-BB8294D2EC32	90423017007	Group:Training | Timepoint:1 week of training or control time | Sex:Male	raw_file=0432_MoTrPAC_PASS1B_HP-90423017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	0DBFEB04-1B58-43CF-BAFD-9AA9915B67F6	90426017007	Group:Training | Timepoint:1 week of training or control time | Sex:Male	raw_file=0433_MoTrPAC_PASS1B_HP-90426017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	10E282EB-1DBA-406E-BD5D-81027083A01D	90430017007	Group:Training | Timepoint:1 week of training or control time | Sex:Male	raw_file=0434_MoTrPAC_PASS1B_HP-90430017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	4E974304-21EB-42E8-A729-A7FB6B406E64	90439017007	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=0435_MoTrPAC_PASS1B_HP-90439017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	6527EC12-E7EB-4F17-BF0A-0AC7CD1819A0	90441017007	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=0436_MoTrPAC_PASS1B_HP-90441017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	AEB1611A-F29E-43F8-B9F3-A2BC4F9EB504	90444017007	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=0437_MoTrPAC_PASS1B_HP-90444017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	FDA87A8D-3634-4C42-9A1A-0EA03B58BB01	90449017007	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=0438_MoTrPAC_PASS1B_HP-90449017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	CDCFA3F1-07ED-4737-A36D-15EFEC325AA5	90450017007	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=0439_MoTrPAC_PASS1B_HP-90450017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFA03	Group:QC-DriftCorrection | Timepoint:0 hour | Sex:-	raw_file=0439a_MoTrPAC_PASS1B_HP-PREFA03.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFB03	Group:QC-Pooled | Timepoint:0 hour | Sex:-	raw_file=0439b_MoTrPAC_PASS1B_HP-PREFB03.raw
SUBJECT_SAMPLE_FACTORS           	B73AB139-7210-4498-9CCF-E1DBE6EBA71C	90559017007	Group:Training | Timepoint:1 week of training or control time | Sex:Female	raw_file=0440_MoTrPAC_PASS1B_HP-90559017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	EA5C8932-9325-4DA5-96BB-50CD49CEDD10	90560017007	Group:Training | Timepoint:1 week of training or control time | Sex:Female	raw_file=0441_MoTrPAC_PASS1B_HP-90560017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	0645F621-878C-4C9B-84A6-58862BAA17D9	90564017007	Group:Training | Timepoint:1 week of training or control time | Sex:Female	raw_file=0442_MoTrPAC_PASS1B_HP-90564017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	68083256-8DAA-4185-B446-0CAF600474B5	90567017007	Group:Training | Timepoint:1 week of training or control time | Sex:Female	raw_file=0443_MoTrPAC_PASS1B_HP-90567017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	6A013AA1-4D1E-4B75-B691-6BA22D928E51	90571017007	Group:Training | Timepoint:1 week of training or control time | Sex:Female	raw_file=0444_MoTrPAC_PASS1B_HP-90571017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	B137E81D-A9DE-4E3A-8E2B-AD6C22920B7E	90576017007	Group:Training | Timepoint:2 weeks of training | Sex:Female	raw_file=0445_MoTrPAC_PASS1B_HP-90576017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	DC8B35E8-4AA8-4829-8569-F223D069620C	90578017007	Group:Training | Timepoint:2 weeks of training | Sex:Female	raw_file=0446_MoTrPAC_PASS1B_HP-90578017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	8904857C-2073-4BBA-AC7C-1EC239E5BFF7	90581017007	Group:Training | Timepoint:2 weeks of training | Sex:Female	raw_file=0447_MoTrPAC_PASS1B_HP-90581017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	1F9BD644-303F-43E7-94BE-FF6654306F5E	90585017007	Group:Training | Timepoint:2 weeks of training | Sex:Female	raw_file=0448_MoTrPAC_PASS1B_HP-90585017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	0409BED3-F9FE-4C06-9920-74F5E5CA04A3	90587017007	Group:Training | Timepoint:2 weeks of training | Sex:Female	raw_file=0449_MoTrPAC_PASS1B_HP-90587017007-WAT.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_Sed03	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0449a_MoTrPAC_PASS1B_HP-Sed03-WAT.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_Sed04	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0449b_MoTrPAC_PASS1B_HP-Sed04-WAT.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_IPE03	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0449c_MoTrPAC_PASS1B_HP-IPE03-WAT.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_IPE04	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0449d_MoTrPAC_PASS1B_HP-IPE04-WAT.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFA04	Group:QC-DriftCorrection | Timepoint:0 hour | Sex:-	raw_file=0449e_MoTrPAC_PASS1B_HP-PREFA04.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFB04	Group:QC-Pooled | Timepoint:0 hour | Sex:-	raw_file=0449f_MoTrPAC_PASS1B_HP-PREFB04.raw
#COLLECTION
CO:SAMPLE_TYPE                   	White 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               	ST002688_AN004361_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	90217017007	90218017007	90222017007	90223017007	90225017007	90227017007	90229017007	90232017007	90237017007	90239017007	90245017007	90248017007	90251017007	90252017007	90254017007	90258017007	90259017007	90265017007	90266017007	90267017007	QC_PREFA02	QC_PREFB02	90280017007	90281017007	90283017007	90289017007	90292017007	90406017007	90410017007	90412017007	90416017007	90420017007	90421017007	90422017007	90423017007	90426017007	90430017007	90439017007	90441017007	90444017007	90449017007	90450017007	QC_PREFA03	QC_PREFB03	90559017007	90560017007	90564017007	90567017007	90571017007	90576017007	90578017007	90581017007	90585017007	90587017007	QC_Sed03	QC_Sed04	QC_IPE03	QC_IPE04	QC_PREFA04	QC_PREFB04
phenylalanine-d8	729239	689311	738450	743352	740757	748196	775117	747344	776234	756507	786391	789211	729731	799125	746538	743444	767396	728377	704852	831804	724717	778034	764409	733233	661076	742749	729239	728646	723679	771711	694105	753391	769065	752896	772983	769128	785914	770230	719142	680540	836058	715367	676082	674380	740835	623280	656445	761795	729239	725204	746513	795142	724377	686337	702135	682982	698934	779731	702809	727929	832276	815605	762163	791574	729239	709045
valine-d8	520478	519327	547980	558946	545813	540834	540613	533702	515813	508056	550898	522697	510673	556155	554701	567077	540356	527014	529091	541823	514019	571649	507890	562850	496894	528033	520478	506869	523739	532632	508165	533471	560963	529142	548162	545159	553265	558134	497259	475370	479081	523210	517904	502452	518254	455279	482036	529401	520478	520418	538696	567648	541225	506627	515216	505743	533235	545226	531466	567440	612273	624161	576708	570590	520478	525993
1-methyladenosine	14929	14982	10550	10455	27775	29059	15199	15140	21582	17931	17656	19626	11978	16910	10758	6628	13883	11631	9040	29244	13867	12358	25337	10757	9665	19723	14929	15221	10519	15456	12305	7339	12788	12958	11437	12211	10998	11227	15020	14469	68758	6896	6708	9689	10944	7609	12077	13982	14929	14843	13991	13834	14161	11518	14397	14176	12451	19769	14413	7099	10593	10285	29246	28194	14929	15599
1-methylhistamine	55894	55583	16066	16466	22483	22813	113364	70038	136794	149252	131807	108271	112248	96000	55652	25491	44724	17437	20136	29432	33045	21937	37752	19177	21276	36270	55894	55683	60077	140537	49509	30773	56989	38571	40929	38351	55353	20114	132345	79064	77511	33325	16332	52805	91602	41756	67715	122005	55894	55807	36546	28708	38709	31334	440	41547	44402	57849	35295	27114	17636	17728	22356	21811	55894	56521
1-methylnicotinamide	285261	289735	104449	103713	238597	240187	358651	264780	380570	309108	293478	409387	260890	249844	292447	125592	371783	204474	261600	364666	283339	291065	322221	259384	305596	303878	285261	281992	229428	337787	133055	288139	210009	302479	287191	287584	349533	240544	296460	241601	392319	242660	214621	198915	265065	161763	170047	225322	285261	283196	320251	210175	312092	346175	504039	378437	384369	398870	285617	238441	102929	103498	242910	246883	285261	281678
21-deoxycortisol	6714	6310	29682	27004	55934	51107	1604	15197	11067	8779	13112	26716	7741	10481	201	6971	12187	5503	4677	4596	nan	858	2766	3563	686	9918	6714	4373	3087	9438	nan	nan	11234	13530	504	11229	1475	4186	39687	23240	25494	nan	8211	6971	11417	2745	10598	29997	6714	5990	nan	nan	2224	4322	9867	9549	nan	9162	1873	nan	36849	32477	62826	54567	6714	5229
2-aminoisobutyrate	2209878	2264478	967203	1027225	1242635	1350194	2070036	1787655	1848790	1984698	1753106	1671906	2093177	1714414	1171495	973908	3886832	1941318	2580889	3921252	3018414	1369426	1333828	990874	2403449	1699457	2209878	2232884	1490433	1505355	1626758	1444968	1373047	2335202	2325966	1398025	1865283	1491608	1900584	1970269	2231119	1584343	1192441	1935787	1421594	1650956	1445416	2088060	2209878	2150713	3426653	2435414	4739574	3441885	3017990	5167928	3221102	5700033	3262181	3167948	900471	758736	1284884	1200266	2209878	2179283
2'-deoxycytidine	424604	425549	267942	271210	477077	475353	690275	458147	719450	562752	544033	729273	542543	477356	337196	214043	429936	253899	284728	444116	388112	324438	489165	269203	291222	392546	424604	427263	381468	548033	301658	343050	299562	447454	376293	330836	362414	255291	576292	539218	785663	355929	263420	425725	504877	287924	441584	471155	424604	426650	366291	355207	433768	328806	396491	400356	411971	577517	406261	310584	278918	286998	476478	476587	424604	415491
3-methylhistidine	74808	74236	54265	54481	93349	93656	134830	121022	175265	190707	185004	222971	142780	124407	60252	34474	42300	23496	28660	41903	41076	43633	42710	27660	28155	37683	74808	77052	82400	168093	75695	55102	61907	50271	35298	38586	40596	23018	153987	148723	140869	56801	30660	77474	110407	48937	88016	129445	74808	73382	34422	33412	54695	33830	34313	35134	36144	74553	49579	33630	59481	59660	96394	95756	74808	76873
4-aminohippurate	1214	1390	619	471	5700	5814	357	253	1433	1443	322	1037	432	443	1004	54	2988	1023	1213	1755	3061	1483	2046	2473	1493	1972	1214	1362	162	890	160	169	284	1626	1389	1404	1998	2900	304	204	563	72	46	398	680	61	685	627	1214	979	828	695	2451	1854	1378	1507	1614	3785	3108	1343	707	719	4936	4875	1214	1385
4-guanidinobutanoate	11822	13245	29090	28882	64440	64015	17834	14994	30136	35789	29171	39191	14830	14061	9741	4493	23795	4357	5905	11408	7603	14788	17700	7584	6323	16986	11822	11751	5808	16787	4228	5328	12962	9699	5986	10619	6120	7324	15766	15131	44752	6325	2966	8112	14750	5595	10726	19439	11822	12064	5685	5840	5365	7321	10958	7361	22901	9133	6919	3741	33480	33713	73559	70760	11822	11887
4-pyridoxate	6864	7277	14714	14535	64289	64838	11057	7828	12790	9786	9223	12392	6986	7308	6554	3153	10871	4874	4559	6701	10396	7153	9458	11307	6697	8326	6864	7518	3013	7977	1929	5862	4210	8838	9981	10093	8711	9068	7570	5151	7457	5026	3417	4475	7332	1969	7312	6201	6864	6718	6453	5619	8451	5945	4866	5994	8910	7233	7013	5401	16017	15934	71345	71686	6864	6314
5-methylcytidine	114738	108071	67389	64076	117262	116781	165243	109076	170738	157489	142183	193583	128309	122573	86928	54340	117240	73292	82496	134216	104054	96768	134979	84699	79587	116946	114738	119321	106642	130484	70761	85097	78743	128092	108965	101118	115834	79901	156208	141114	178983	85277	66270	103284	129600	68578	109058	124936	114738	113812	99428	97984	115949	93461	104185	109294	121622	147237	96140	80079	69898	72437	117314	121962	114738	105696
5-methylcytosine	35782	34126	7910	7880	13613	13541	38055	30389	81430	60477	50939	86265	23767	22744	13025	6325	43239	16602	28336	56965	47893	34883	75556	23724	24049	58016	35782	34920	26621	51024	10404	14945	13381	47626	37357	38969	45848	24172	41760	24143	77729	11293	6306	13393	30236	7570	23464	21566	35782	34221	31747	28901	41114	31406	37120	35313	44280	76459	33149	20868	9314	9029	15641	15357	35782	35942
7-methylguanine	9755	9811	4846	4989	29356	29480	10977	9991	16535	14169	10622	15168	8955	11408	5832	2986	13506	5545	4976	10951	12271	6991	15166	13741	6282	13058	9755	8725	5751	10241	5602	4823	8714	11653	9104	6365	8194	19609	10469	7082	23787	5174	2673	5753	6573	4069	12672	8679	9755	9763	6615	7890	12276	10418	8010	8727	6916	19817	18435	6141	5521	5588	32022	31955	9755	9429
acetylcholine	3209	3266	1543	1524	4002	4075	3336	3119	4779	3040	3964	4067	3963	4747	1737	1491	3158	1473	3718	2907	7539	9802	3611	2019	1666	4709	3209	3313	795	2310	1245	1980	1752	3158	4515	9740	5743	3422	1998	1739	2950	1765	1809	2133	1862	1835	2022	8119	3209	3447	3724	2580	3665	4406	1563	3348	4845	7689	2392	2451	1678	1465	3705	3719	3209	3204
acisoga	3114	3583	4250	4278	12832	12854	6557	2734	5888	2977	2853	4457	4479	3831	2102	727	4386	1864	2203	3474	4521	2221	3124	2314	2288	3289	3114	2919	1797	2551	1440	1619	1252	3985	3673	2448	3201	2815	2675	3185	4460	1935	1245	2162	2673	1444	2619	2608	3114	2810	2949	2946	4118	3878	3503	3613	3463	6083	4363	2625	3767	3871	10310	10377	3114	2855
adenosine	2259595	2219590	1986815	2097182	2231338	2223063	2404463	821584	969158	2739927	3934027	1425760	1524322	758751	2839945	969998	3108195	1296177	1870094	3728105	2757170	2472176	6990762	1780156	1873120	2995698	2259595	2299730	1156193	1245700	1085229	617784	2696277	3737722	1864563	4336087	2050414	1125117	3825021	1141804	1755497	1493751	3161146	1692952	2261535	717571	2976810	2416451	2259595	2363790	3560834	5495590	3765625	2473870	1861734	3040901	2076502	5978020	3203877	4132190	1917568	1972207	2423874	2443925	2259595	2246835
ADMA	2686888	2470928	1328649	1216598	2974522	2890242	3189817	2226416	4270033	3039883	2990111	5026487	2827593	2480499	1208990	795755	2917376	1422320	2173654	3358677	2747866	10116115	3654239	3417202	1509588	2635777	2686888	2629467	1886135	2735921	1230984	1411658	1278828	2663443	2173516	3249469	2181631	1505020	2854467	7227900	9918706	1601948	985804	1728225	2127224	998395	3724780	2240782	2686888	2762750	2321376	2250610	2715026	2391464	2501276	2255811	2709504	4997105	4087331	1644100	1339205	1382914	3001226	2976165	2686888	2900483
ala-ala	2554	2498	2132	2219	2738	3011	1369	3730	3549	3053	2097	3044	1284	1840	2319	2378	2355	1176	1155	926	2003	2038	2617	3779	3674	3236	2554	2459	3079	7976	3841	4400	2343	1385	1122	1293	1158	1261	2347	3005	2685	2684	1159	1357	2277	2248	2789	3214	2554	2430	2185	2752	2290	4430	1993	1802	2153	3783	2646	2378	2632	2461	3146	3360	2554	2473
alanine	248815	255938	160538	164251	161486	160857	404892	338992	612935	559227	646087	766754	410638	358107	181859	97604	144875	86295	132354	150833	180631	205632	226190	130668	91198	167419	248815	246696	217552	547572	174824	162508	192889	169500	119079	182812	169954	109913	468807	373385	524893	162967	95040	244106	368030	145993	277828	491340	248815	249220	147123	123583	150038	120942	155271	150492	135459	215512	142855	93835	174546	170878	159525	161224	248815	247442
allantoin	47555	48057	31264	32065	178608	181542	64603	50107	81849	63411	55784	95044	56407	52392	40082	20882	59002	31812	39003	56375	54615	40273	64733	33109	38941	51364	47555	53418	44250	60716	31420	33866	33483	65078	51712	42924	51648	39306	60163	51421	73256	43403	19186	42352	48027	25810	49574	46575	47555	47204	38656	35047	63448	46866	47250	43337	48697	78257	57320	39035	34744	35787	180488	183172	47555	45184
alpha-glycerophosphocholine	32951758	33089007	15793245	15552554	12452849	12713360	39698688	44109726	68106684	75488179	71095430	70754715	44686523	40934035	21633751	11516846	18695410	16765761	26960212	20339464	30189169	15742486	26290082	12014384	11771160	22826662	32951758	32955781	29602823	60657474	21812673	17410414	25242943	22105858	24259442	23589019	24601554	17029813	59726713	43982607	55960862	13880850	12977013	27839605	42781910	20465611	33055758	66054149	32951758	32309979	26845165	20608002	22634472	30173415	36372940	30118281	28199410	28241819	15627561	13705753	17873617	18364951	13546114	13431875	32951758	32976506
anserine	552237	553160	363438	364044	448552	460203	251636	5257	217377	61908	89440	519250	108474	118362	91738	417199	70283	97558	962839	260632	39983	12596613	60920	1905518	30903	25491	552237	537485	360728	7598	178348	10615	5426	209666	12720	1764753	10414	108251	23448	4687209	290697	38321	214139	32566	7859	14998	2738723	14708	552237	557312	559851	391353	237343	25045	17067	4842	16176	954196	1454060	21126	399623	403864	483454	476743	552237	557496
arachidoyl ethanolamide	6549	6369	20555	20508	17022	18178	12946	19680	14505	17094	15287	13057	10213	13453	12923	10111	13078	2575	8868	14779	610	8871	10509	9247	nan	1369	6549	4504	nan	9831	1883	nan	4970	4862	2408	5888	nan	6319	nan	6228	4940	5141	6686	835	7403	517	7808	15167	6549	4511	1697	3848	3069	2882	3619	1333	nan	11800	1373	4928	17254	17946	15267	15240	6549	6983
arginine	757171	742157	502816	502619	1172299	1168305	967369	1012609	2875125	1599802	1788729	3507556	1338080	1491173	324545	192223	659247	207682	294019	457093	559656	558119	730265	370041	316905	670969	757171	725234	620502	1751525	319941	388708	299694	723214	514888	542583	715168	318976	1279915	1269983	1215066	393013	195355	497450	861579	237784	626386	1038858	757171	768475	425156	370529	585674	526010	566733	483003	540258	1134950	612104	374531	395213	390784	901098	891683	757171	763059
asparagine	68211	69010	48540	48895	66835	67317	99508	83132	149033	143159	159657	166457	103825	93652	51865	27890	55053	28745	39669	71254	57405	61703	72126	41798	33279	57726	68211	68464	53203	137806	45333	38728	50513	54108	46036	51578	53562	31696	107460	91345	171967	44554	24887	58101	86269	36852	65189	112300	68211	67689	42214	39687	58417	46251	40300	44318	50545	68800	49756	40132	53452	54017	70075	68973	68211	68493
aspartate	147121	150192	50291	48610	28771	28945	137755	104661	231050	202757	201518	174916	121435	142367	80403	45624	151558	49138	75552	484166	214568	97682	525338	64897	48621	309729	147121	145268	75574	153771	63978	57948	79234	86569	92467	102679	91810	62915	185780	129601	1298973	64980	40992	85879	123796	71900	83869	161096	147121	144943	86454	72327	87383	90821	105352	98275	82756	145536	74423	59212	54183	54233	30494	29519	147121	151657
beta-alanine	11154210	11438005	6048673	6233938	7291276	7361713	17489864	12466020	22196067	22832290	24685811	26457725	17767513	13885024	7889239	4542278	8847385	4843982	6976976	12621178	10658408	10630171	13793048	6850518	4578072	9381071	11154210	11236922	8530519	19349949	6746359	6051129	7725995	8446293	7148420	9240297	8424183	5316462	19864508	16176010	33694460	6242715	4251720	9905653	13859760	5952591	11227320	20094577	11154210	11119098	7476104	6441835	8054357	6958842	9506356	9593098	8183448	13162774	7677814	4824639	6419974	6283477	7375767	7236728	11154210	11204338
beta-guanidinopropionate	12886	13320	5515	5495	9177	8797	14448	8287	18997	17169	23203	19964	14345	16746	6919	6227	9287	7681	10898	19268	11200	30743	13645	11340	6907	10509	12886	12190	8467	15727	6033	6873	6654	10751	9916	14487	11748	9569	21043	20247	42111	5901	4834	8733	14148	6648	12737	16701	12886	12972	13399	9859	12072	7972	16703	16022	14308	17856	13030	8446	6288	6123	8747	8784	12886	12379
betaine	12330704	12253325	6998635	7057110	12512221	12484467	17138128	10245012	19025500	14270447	14403735	17767751	11934696	10858987	7915205	5637934	12881132	8024795	7804712	16902024	14030073	10813768	21903783	8963135	7813086	16065855	12330704	12188418	8273971	12275803	6695865	7672323	7394158	13997947	10738311	10988292	12921385	9125770	13036731	12490203	33373531	8215114	5903250	9993039	13323420	8116884	9955958	12162684	12330704	12148065	8647664	11270527	11041854	10722202	12414251	10233037	13558262	18880061	11834543	7800999	7602188	7522799	13149453	12891455	12330704	12349999
biliverdin	391176	382511	145844	157526	346360	337250	464520	425733	761411	828268	729516	671857	512202	466591	266997	366393	306259	131874	122428	227450	202069	161591	731379	431068	134604	327492	391176	346855	117262	364365	189430	175140	146712	180316	219795	214731	149548	104953	454706	396511	2196982	63683	163048	246152	358553	217914	255965	554675	391176	396347	170360	144771	263817	219246	266389	269691	302602	517576	121591	134623	222919	213048	nan	nan	391176	407656
biopterin	1271	1634	309	195	5030	4539	1768	3051	6938	2337	1647	4331	2135	2715	498	302	1344	nan	242	364	758	227	1149	307	346	914	1271	1247	701	2586	217	1309	543	1460	1138	851	1913	509	1774	2411	3216	1389	184	826	1353	1179	1115	1242	1271	1378	1039	1018	1108	1465	1141	1069	782	1901	792	569	852	743	2812	2977	1271	1184
biotin	4807	4163	438	279	795	862	5637	5661	5106	6183	4636	5357	5997	5790	1470	500	7091	2513	3819	5306	7422	2071	3090	3959	4661	5078	4807	5073	1591	3720	1669	1630	3587	8943	4024	3827	6684	3449	6740	3629	3801	517	817	2376	2277	1848	4338	5859	4807	4640	3523	1911	7217	4128	6541	6214	5710	6290	3544	5261	521	138	1625	1263	4807	5189
butyrobetaine	351202	348058	153872	157178	262219	264458	423445	336510	756733	722871	674932	744633	394264	402333	194353	122223	310133	186235	275073	512243	319364	435132	502610	241440	227163	405434	351202	348418	239172	541569	173031	156313	184815	321819	288910	272182	311145	190374	531181	400750	1039583	166028	90377	228163	332968	152226	281905	461605	351202	349099	284037	206560	286339	273796	352255	316676	350702	433648	287824	207114	170583	171672	278042	276998	351202	348650
carnitine	16293230	16039532	9852070	10041792	16854866	17019196	23742665	12201566	26746395	15507491	19039153	28474521	16576133	14844770	11263955	7032644	17422682	13233793	14931335	23985188	13792686	36610493	25163476	17227787	12270054	19091077	16293230	16199706	15258980	16471209	8010641	10883962	8663803	14661036	13133682	18755991	21763260	13551000	16079984	21741558	41983814	10811180	8844114	11149800	15853190	8298933	16457289	14030213	16293230	15990266	12419864	13899733	11593560	10471280	12405769	12073357	16071900	18845299	13360223	11111589	10927354	10831016	17243963	17250671	16293230	16047574
C2 carnitine	20658541	20332333	9086335	9238064	23997153	24020819	35197603	18217077	32048638	25070974	21234244	23066676	25923337	19070433	13611245	7411135	25756166	15718006	15950711	28890813	25006414	15449393	26465444	13886913	18258985	20518891	20658541	20598733	14388860	19061095	12587881	13725252	11636445	21252967	22410131	19213755	20338290	12878545	26726937	24630109	43475339	14912566	9189996	18560228	19604209	12963669	16882281	21735051	20658541	20268702	18973423	19022476	23781925	22083173	24400795	21247276	26464469	35481967	18533987	15235833	10040120	9869044	24829145	24869088	20658541	20249783
C3 carnitine	339358	333569	279973	288806	648630	642049	593527	382827	625730	475374	548433	749137	397860	341896	237308	159750	326170	146899	181371	523702	255809	201681	448405	208774	193344	342136	339358	329278	319342	506821	219652	259637	211587	267264	233028	238631	340493	190676	490454	416327	1146004	282752	187694	336247	405223	219510	313943	420843	339358	344741	215226	206861	224075	215907	225058	265825	245957	403425	226264	188786	291609	297030	659516	658866	339358	332160
C3-DC carnitine	205192	202560	118409	93346	125830	145437	283021	118017	347250	252372	234991	318391	275021	186083	103663	67244	184227	231996	213469	274493	111682	531770	167977	192968	225078	130002	205192	174050	148181	295396	129531	99885	125405	200426	181581	295751	253995	209570	228807	345112	222935	77821	87654	108680	195691	91067	231701	235484	205192	207552	184181	283541	232652	222105	248585	184596	290844	365153	203250	203651	107545	109315	135956	90407	205192	217005
C3-DC-CH3 carnitine	2739	2360	2171	2130	3069	3133	5044	2261	5327	2230	3076	4587	7447	5307	1295	1333	1464	775	2366	1797	873	15486	1861	4052	761	1342	2739	2965	1700	2806	1108	1449	1202	1479	2393	5067	2295	2204	2615	9227	7452	1404	898	2048	2546	1216	3337	2639	2739	2628	1012	1777	1204	838	992	947	1603	3405	2962	1417	2778	2702	3629	3534	2739	3010
C4 carnitine	3780528	3701255	1275615	1268835	1707693	1750015	5555367	6393992	10846227	12987488	14210214	11077702	5985807	7298460	2331766	1236243	722796	300940	919587	1614297	1144543	593827	1641947	440762	296843	1209230	3780528	3776123	2501076	12483959	2928177	1013239	3490836	522131	544567	911546	913809	437480	12531564	7985333	10599222	1621773	317492	4154923	7408755	2057583	5375254	13771463	3780528	3828190	641866	571388	535830	474359	698672	774212	515848	850350	378843	272169	1428880	1390857	1811662	1822790	3780528	3803068
C4-OH carnitine	250660	242956	106693	110203	263892	266766	451891	226903	423926	434224	384366	254053	496425	449100	148619	78418	240635	149672	224637	509419	310290	97230	170651	68871	175580	161245	250660	242488	149829	298918	202627	109234	155763	160033	205560	144380	165481	106723	569309	402059	506499	128019	60203	217375	257170	183094	188948	421995	250660	243961	241078	167529	326303	243101	288194	242123	247244	408100	183668	163874	121345	118435	271378	271809	250660	246277
C5 carnitine	296299	297035	252111	253482	676860	698955	488405	296143	617508	483166	490043	700231	368042	579669	178081	112765	298126	59531	58473	620918	151289	127558	602154	186828	69724	389315	296299	297639	211945	441205	184292	95899	234870	104360	112146	106614	352081	149253	571518	321234	1950399	161321	75759	177064	338729	149431	316010	565702	296299	297132	92846	128738	131857	91604	96442	104922	100439	249942	136688	92109	276952	277144	708859	713143	296299	291987
C5:1 carnitine	2764	2952	2401	2226	4279	4234	3947	2955	5544	4943	4994	5730	3875	5340	2301	1829	2319	1112	1709	2972	1940	2692	2388	2589	1340	2415	2764	2844	2424	4807	1704	1298	2147	1843	1868	1940	2426	1852	6485	3681	9692	1841	787	2208	3493	2078	3581	5952	2764	2950	1594	1657	1983	1287	1990	1883	1840	2742	1660	1687	2575	2393	4532	4635	2764	2863
C6 carnitine	991530	927489	211407	215151	263098	262115	1346960	1316532	1698946	3220600	3213049	1889295	1895135	1895725	1045521	239020	160679	50721	175588	176184	298042	106080	278567	63666	59035	199728	991530	1027244	927828	2509640	674086	212618	1245984	131810	133334	190094	172932	77798	2362327	1731205	1976563	409127	41189	862924	1745760	634845	1029638	3057608	991530	962088	166234	109619	126977	157094	221661	204359	114527	199804	89107	68380	284483	285314	331167	322770	991530	973284
C7 carnitine	2408	2659	2053	2055	3599	3377	3550	2225	4398	5017	4363	4880	3047	2833	1421	936	2322	291	865	2733	2308	1890	2962	1772	826	2098	2408	2188	2009	3696	872	831	1471	1325	1480	1824	1751	1504	4029	3109	5718	2334	665	1346	2873	1163	2280	3477	2408	2549	1994	1228	1678	1658	2785	1890	1265	3190	1751	1139	2262	1854	3588	3127	2408	2596
C8 carnitine	281379	275120	59116	58980	78284	78387	498911	303482	740438	992156	1286914	920694	840275	952188	309896	76786	36818	12997	43667	42813	73514	27510	55784	17291	12812	39424	281379	282815	194478	813944	234143	51466	268260	28089	30689	40224	39288	22048	827229	527907	631436	80659	11456	236433	675346	272475	280891	918354	281379	273927	58422	25476	36865	40546	70207	72427	23806	56706	22189	15054	62876	63137	79265	78052	281379	269255
C10 carnitine	93000	89310	23043	23118	62940	61559	165949	89730	220230	264976	308927	244348	296471	271806	98668	31514	36750	16759	30089	49331	53515	22602	49116	19163	14122	34199	93000	94222	64540	218497	66679	25425	72899	33760	31042	37254	51339	19722	243921	160877	191188	39763	16495	86787	187842	101140	87909	243141	93000	93220	50000	30062	43756	34551	50272	49946	27111	69146	22829	18369	25459	25496	67172	68956	93000	92348
C12 carnitine	77320	75495	24369	24835	107040	105145	150858	71035	150066	164829	127884	126025	128651	102975	56498	25055	78060	40856	49013	96034	87900	43028	87946	42511	35126	64303	77320	77735	52518	90853	39492	38824	47653	67780	56483	73968	122261	43700	126294	97858	101165	59750	36732	74826	91073	64268	56517	128215	77320	79793	82966	65060	80579	67056	84029	71930	59475	132062	42537	39294	25154	25516	107432	108100	77320	75605
C12:1 carnitine	12727	12305	4181	4184	25428	25264	25419	11117	25036	15816	11488	15752	14313	10490	5651	3081	17548	6987	10135	19537	20895	8197	18899	9440	5678	13345	12727	11952	6859	8301	5174	5295	5094	14729	12056	16016	25185	7933	14185	14819	13534	10430	6525	12410	11657	9059	8099	15168	12727	13561	19226	14570	18951	15131	21496	15593	11492	36098	8780	6311	4595	4293	27910	28371	12727	14160
C14 carnitine	213916	212159	74940	75944	302138	301844	374482	213324	440089	389758	258996	287137	240427	215120	122591	64645	219250	147461	170186	352092	292547	115321	282514	127390	123026	202400	213916	208073	138080	205439	113245	114700	139138	218774	167738	226935	342437	139430	275764	249510	234904	167308	126765	212717	221453	164172	144585	358982	213916	208306	308740	196536	277879	221723	311361	263762	189076	422216	145111	114271	83755	86097	308357	313860	213916	211963
C14:1 carnitine	130693	131545	38154	39727	199874	200430	250352	127190	259214	232743	142119	161650	156520	119747	71123	36279	154192	78126	91660	176901	187500	76651	181883	82297	69824	131388	130693	127525	87217	121439	60698	69526	73687	141859	110085	145428	221420	76329	181006	149240	136397	109442	71315	128116	139044	100107	91778	189282	130693	132447	180739	137282	178025	159287	185593	155886	120640	309011	97184	74687	41538	41936	205386	201645	130693	129119
C14:2 carnitine	27158	27020	10224	10615	73903	74374	61814	24193	60667	49388	30987	41045	30468	24170	14079	5509	32836	13180	19131	35905	39706	16475	38430	16489	10820	28841	27158	27826	14982	30086	12346	9822	14148	26938	21768	30135	53491	14946	33922	32138	29675	21520	11568	24069	23741	18317	19193	38718	27158	25728	33399	24915	35311	29938	34585	29269	21211	66312	16838	14970	12048	12168	78201	79091	27158	26363
C16 carnitine	939568	928728	365436	370735	1184309	1188982	1441170	1212263	1906222	1699617	1224812	1307683	923427	988976	516824	378289	711549	573107	659195	1294910	1245334	387820	1005505	467974	530793	760100	939568	945611	688284	970401	583727	647214	695367	885222	601020	912151	1000881	497257	1194117	1324312	781210	729473	640241	1097395	1224814	821878	693502	1639217	939568	929066	1153032	796392	1128124	876873	1425441	1187000	755371	1588917	597176	416877	394916	416673	1235915	1232743	939568	929687
C16-OH carnitine	5908	4921	1435	1663	9013	10348	11761	6051	13120	8472	7488	9396	5819	4397	1397	652	6906	2505	4023	10697	12012	3097	9288	3773	2104	5946	5908	6165	2077	3808	1683	2217	2197	7626	5827	8505	7791	3567	6255	8220	9253	4022	2129	5309	5341	4226	4145	8548	5908	5488	9687	6913	10931	8889	12444	9188	5372	17642	4341	3153	1541	2023	9732	11376	5908	4762
C18 carnitine	422015	414592	222901	223786	529296	531352	657786	670816	728588	481218	398686	470737	383827	399604	240110	237790	380189	262095	199854	423734	439687	158946	409417	211020	257779	319256	422015	414749	365620	451617	364229	399970	333455	392065	295143	344185	409745	251377	455853	683656	356749	411314	344974	620588	540208	388972	357358	542658	422015	414809	440455	447620	458530	435465	671456	441598	402757	768524	327188	234225	242434	259039	578409	556567	422015	404410
C18:1 carnitine	1013552	992946	399880	402749	1401320	1404753	1374938	1353634	1772612	1704511	1096694	1186337	853434	957994	483705	406737	732380	587203	635759	1244021	1337862	359683	1107381	471044	529544	781269	1013552	975244	683950	912855	717086	615072	725202	997592	617754	932187	962950	506153	1124070	1548915	819629	718412	800138	1343253	1524815	929210	727090	1673387	1013552	990484	1356223	879402	1289402	1122636	1629589	1337090	736779	1794011	741955	440171	434904	454164	1469342	1443374	1013552	1011328
C18:1-OH carnitine	8863	7825	2080	1976	13625	12963	14484	10535	22577	11132	9410	12749	9402	6318	3134	995	12761	3784	5559	15430	20955	3850	16303	5170	3930	10350	8863	10154	2125	5366	2759	2403	2505	12068	8976	15289	11748	5339	10283	10830	11603	4530	2709	7097	7387	5242	5863	13243	8863	8961	17204	11801	17107	14324	23869	15234	8253	30979	7168	3371	2737	3048	13883	15113	8863	10072
C18:2 carnitine	395133	395756	184431	181779	799410	799129	585570	452830	803029	722196	448472	550693	325807	363177	174359	112699	268729	211068	290294	521514	560183	142022	434364	179985	169037	315229	395133	405553	244918	414536	268966	188265	256623	368509	224404	353443	380245	201085	442937	617637	267146	253778	236976	469130	528351	340392	265020	669755	395133	387028	556705	292474	507033	419289	661791	560731	273051	650025	251854	148087	197492	210643	803285	815983	395133	391905
C20 carnitine	14004	15703	5999	6767	16749	16085	33820	18331	29530	22524	15973	24466	14559	11960	6238	2709	14387	5939	6475	18673	13341	6213	19083	9794	5007	11494	14004	14121	10010	14266	6411	9356	8459	14556	5685	12101	23644	9383	13768	19284	15089	10298	6347	13319	11518	11040	12319	18498	14004	12530	13061	13561	17031	12869	13935	11762	13601	47808	8707	7525	8750	9565	18993	21513	14004	18260
C20:4 carnitine	111871	120543	70249	73431	385325	395429	291920	106895	240668	205990	179340	227458	131434	106155	50107	31582	123839	44306	37742	131078	152116	53741	127001	64892	38496	99812	111871	95630	50233	89226	56349	28471	46844	102972	74208	90253	223476	47052	128062	123999	74080	102589	53580	107920	99142	95860	84600	165014	111871	122783	120219	99385	151414	94635	107758	122079	102159	220291	75852	56137	76278	77466	379119	384909	111871	105876
carnosine	87474	85430	40077	39028	58297	57933	32580	3517	27509	8321	14219	61748	21751	18272	15282	72253	14853	20336	181369	49619	10027	2209872	16833	338537	7771	6947	87474	87796	46401	3296	24466	5226	1904	40156	4386	208911	5276	22119	8965	511303	36451	7489	44187	7164	2995	3797	296576	4323	87474	89494	69935	79967	42704	8371	5295	3157	6405	153158	259214	5871	43571	42615	58018	56944	87474	88632
cellobiose	4378	4828	422	224	nan	nan	6348	9900	14351	34398	39875	22057	6556	7005	1259	269	nan	nan	nan	nan	11328	41	803	nan	nan	548	4378	4193	412	23220	1252	nan	4571	nan	nan	291	nan	nan	12731	8730	8103	212	nan	2422	15211	nan	3661	21245	4378	3967	nan	nan	nan	nan	nan	nan	nan	65	nan	nan	459	406	nan	nan	4378	4096
C-glycosyltryptophan	9352	8534	3580	3259	7173	6698	13405	7048	13577	11381	9744	15422	8088	7470	6121	2341	13192	5586	8512	15533	15189	7959	14993	6824	7044	11368	9352	9566	6545	9951	3531	4494	4626	12377	12860	12232	11876	7068	8434	9144	13177	5364	4335	6169	8058	3521	5974	7973	9352	9309	10168	7455	12079	11676	15268	13838	11813	18086	10477	8818	3950	3819	7510	7846	9352	9384
choline	2340300	2280024	3799948	3850969	3578149	3540153	5770432	2828185	6389875	2894185	4724761	5704503	4736191	4143897	1944109	813940	1961889	824540	1334137	2105688	1563612	1242344	2696821	1208789	1264962	1727977	2340300	2302153	1605497	2922601	1396058	1424459	1415773	2157781	2227146	2127021	1841860	1785650	4196769	2077944	3352078	1803215	1059806	2200135	2541261	1071921	1925260	2348416	2340300	2367033	1966548	1683631	2247947	1914987	1556557	1993542	2077674	2448341	2048958	1630821	4111550	4094787	3665689	3648019	2340300	2277551
citrulline	191939	193367	81751	85030	129575	132308	228968	193038	326936	305316	299852	370860	235744	225594	123493	80596	239996	106503	130062	196411	191486	210465	218380	168498	139703	204144	191939	194208	141158	340609	122054	105482	138123	216581	171147	174094	206047	132805	267050	230606	337911	123280	66957	132701	215809	103848	179669	258587	191939	193709	135928	134022	218606	184052	184947	157853	216924	282952	210046	157799	90993	91252	139523	137432	191939	188896
cotinine N-oxide	8489	7668	3014	3000	4324	4448	14509	9882	17219	16753	14579	16003	13395	15471	6683	4102	7823	4370	3395	4900	4602	4409	4013	3326	3776	5853	8489	8883	8233	16378	5579	4839	5664	8367	7715	7198	11732	3562	14762	13722	4353	8155	2593	8580	14965	8347	9244	17294	8489	8643	7580	6231	6960	6405	nan	7462	8162	8733	4438	4325	3798	3451	10200	9765	8489	7593
creatine	6812717	6785389	6033148	6097645	7521432	7502561	7112566	5181780	7815453	5548466	6379825	8452067	5212275	5170317	4370133	3838828	5319979	4496589	7180618	6792172	5676304	22546224	5703132	11166106	3593357	4926227	6812717	6777386	5793202	5429512	3744927	4396226	3421354	6296646	4968224	12816052	6833184	4920976	5759631	11798783	8129239	4215545	5186217	4453265	4756355	3204831	11862360	5159982	6812717	6829124	7079655	6853392	6476542	4221299	5617658	5744589	5514289	14135275	10969672	4708715	6396202	6393415	7575640	7632282	6812717	6720842
creatinine	719495	706019	546699	551741	1881712	1885044	915240	728575	1011948	745112	667774	1141331	718832	622566	548251	421308	751974	485702	650545	542237	765898	2105032	700731	968445	542631	714461	719495	724517	650331	752569	502465	502567	440110	879826	647090	742511	756614	558728	581316	947532	627584	494422	412066	526497	576299	341586	827872	490192	719495	735425	668345	699783	911680	585770	647458	650205	728651	1286746	1217512	628472	506855	511859	1629456	1607768	719495	740690
cyclohexylamine	252613	249091	3688	3945	3694	3467	73861	55411	91791	30701	222588	102218	151459	66219	70272	154888	45804	107719	194600	104046	158356	72169	74138	128321	286128	296972	252613	254795	503491	442260	308386	295239	213986	508124	557977	416753	415159	259206	360587	215379	211361	431218	300455	255457	317014	256571	183167	173823	252613	259142	335900	366984	258719	320416	227250	289162	652127	133087	673019	421636	3804	4841	3371	4011	252613	259308
cystine	28450	31491	12240	12663	56143	53042	37572	20952	35477	40076	28355	56390	20193	16341	22759	11187	43741	23964	27725	22392	35908	27235	37403	27856	34056	45177	28450	29823	35740	38830	21348	29736	21072	55168	24486	26554	40619	13335	27220	32680	18280	23687	18200	22582	22295	15099	30465	19522	28450	29914	25406	25886	53434	35044	30743	35512	32974	64501	57702	28820	17468	17563	56828	53525	28450	28019
cytidine	133986	131032	136684	140615	159168	157063	295229	139841	296939	205087	302914	304568	214718	178293	123646	46512	127226	35164	67231	280430	103170	55912	170813	38121	72931	108321	133986	131663	79359	216478	85618	67574	82576	126271	93758	70064	89116	60427	292716	161192	403338	108171	57964	134348	141319	64777	118175	169890	133986	135998	93717	71049	137747	97830	84035	116168	117492	178833	114571	93598	153886	153969	174678	173810	133986	134701
dimethylglycine	46626	46254	32927	32708	58271	58213	62019	44541	71658	51213	50889	68468	46577	47856	35327	31172	51606	33957	36654	49688	47107	35449	48161	36008	40794	47321	46626	46119	39496	54936	36430	38205	36242	52455	44436	37018	41560	36080	55078	55479	81792	41621	31810	46838	51427	33682	45104	49648	46626	46850	40660	37598	56927	45146	47348	50922	52719	79756	59236	43646	34211	34299	60345	60236	46626	46815
ectoine	19942	19545	26352	25781	49670	49233	28270	14935	22782	30685	25207	41756	18560	14109	12714	8381	15530	12111	8566	12215	11285	16005	30552	19084	8611	18057	19942	19781	6567	17642	7838	16604	14718	14295	10841	17536	14480	10426	27006	20231	38792	14689	10819	12004	26828	8752	19525	20912	19942	21170	21797	37108	23109	32888	32690	21565	48312	30722	29846	21769	27330	27279	50947	50742	19942	19412
GABA	1822089	1841156	926820	1000091	1137917	1167840	3202240	2312519	2961930	3435841	2669506	3041774	2985630	2827131	1752605	1172092	1279204	897427	999463	1382232	1062476	988794	1205238	955006	1028926	1228031	1822089	1812285	1544634	2674706	2024890	1217091	2068900	1248360	1162773	1140554	1116856	1089365	3209495	3193906	4238726	1644195	1024333	1700157	2368044	1702900	2061764	4348020	1822089	1813430	1243372	1184375	1180179	1143638	1359955	1273739	1668657	1219026	978658	1046611	946567	859266	1139623	1075654	1822089	1775539
glutamate	830574	805595	390625	393262	361153	359555	963167	610233	936840	796011	802890	850219	736788	701503	581371	300342	1099029	531456	694206	1731974	1245071	668625	1469016	628890	602796	1151309	830574	838474	630137	687157	417052	588512	559364	824637	948084	762882	782816	534321	766534	739050	1539803	576558	402360	576956	691051	474335	497561	718972	830574	817012	802175	572998	819852	858683	901839	858584	977650	1002972	701298	670992	450955	449160	399744	390341	830574	830437
glutamine	1971353	1958497	1049411	1043469	2152119	2193297	3138908	2300619	3709693	4235915	4167149	3875628	3328999	3004411	1455043	938712	1699828	887752	1084938	1716669	1503817	1972567	1581520	1120105	956496	1457005	1971353	1932766	1582946	3365870	1415622	1185191	1437142	1590341	1276693	1441620	1442425	876785	3865477	3076880	4548609	1352089	805458	1868740	2712857	1231636	1983234	3439557	1971353	1974820	1291652	1222820	1535602	1244237	1384521	1306056	1509836	2071719	1376046	973748	1136486	1120991	2224389	2239406	1971353	1960086
glutathione reduced	365366	362890	279671	284614	199784	202186	573132	124443	17414	852433	922584	121679	494877	159240	927107	46000	705790	396988	719352	2064662	1078112	451237	1683266	60437	84851	789001	365366	345248	291673	212481	425944	88282	760316	259758	147929	464654	111988	313546	3022955	106599	12866475	227890	296075	384420	797343	230570	918873	4411877	365366	324293	801083	285123	713057	85624	1782387	1211028	9499	323858	756032	1074176	5499248	5524914	1602873	1255075	365366	334439
glycine	55043	55812	30265	30869	71994	72887	99234	56035	100432	71645	62400	90283	69732	48327	42928	21995	60613	30326	38245	70165	53624	60434	69116	44694	34326	53536	55043	54912	52950	64773	33173	46579	34202	54601	46424	53655	62556	33611	78510	70876	116669	45591	34517	54573	56394	34271	50938	59344	55043	54552	51577	45801	57285	44490	49135	49658	63866	79001	46803	40270	34837	34843	76201	75983	55043	55009
glycocholate	25883	25281	8211	7578	26391	26030	61844	5645	88679	5370	24607	28969	46935	7829	13209	958	69663	42664	41759	36739	16784	23902	84026	32534	20936	43705	25883	25513	646	301	nan	3970	351	54022	30107	67882	29070	22491	1609	15649	455	3951	266	1367	41491	21514	2942	4570	25883	25123	6157	9331	63637	40065	62142	283	29501	50129	19213	29629	8117	8013	27267	27075	25883	27046
guanidinoacetate	5975	5898	5217	5212	11439	11219	10675	6860	11026	8397	8917	12099	7335	5333	5029	2408	7493	2617	3019	9672	5349	3022	8891	3734	3838	7461	5975	5850	4464	7520	4173	4570	4416	6638	3983	5112	6809	2823	8161	8184	15297	5308	3478	5966	6318	3145	5437	6450	5975	6080	4462	4405	5518	4834	4922	5388	5838	9624	5781	4274	6748	6905	12994	13291	5975	6241
guanosine	78566	76178	149070	149104	172969	174348	114100	70859	63948	86767	143572	47586	118677	59647	119481	36378	92260	24947	39285	81547	64345	45444	184500	42863	64027	85381	78566	80308	37142	80604	46600	39433	63945	88732	66901	89645	62102	45029	172497	45109	43074	97318	68841	78558	89810	37654	70185	76455	78566	75921	107404	122378	105873	103534	52901	95492	83410	166744	88481	93443	166615	165832	188191	184707	78566	79817
hippurate	12651	11550	12963	13408	77981	75210	13858	14922	33921	30964	16770	30179	19132	13661	28746	4784	23624	7636	6221	8941	33103	14091	28986	19979	16119	25502	12651	12424	10660	17059	6341	9158	8582	17569	14777	11026	10632	20370	11353	4392	7885	2044	4503	7623	13725	5436	22131	7164	12651	12691	5284	10238	7217	16047	7527	8726	13440	20195	19687	10340	13618	14888	90627	86437	12651	12367
histamine	17426369	17413387	7689464	7530509	9423367	9524849	27258102	19598195	29393545	31430063	28877905	28301744	25941006	25139558	15569586	9514717	15858588	8332941	8806277	12761253	12729928	10332093	13928287	8702800	9428099	12971702	17426369	17596840	15713224	27991061	14533828	9859010	15147276	14763073	15293428	14723542	17116187	8919981	29108086	21996393	18600496	12581966	6938512	17823690	23780170	14491265	19567163	28611121	17426369	17597980	14284194	12577436	15462603	13277900	297754	15256955	17397421	18669256	12538412	10901482	8153511	8096465	9670706	9664623	17426369	17188691
histidine	160419	158414	122745	123215	190510	194200	251878	208149	351719	332397	365485	469374	220195	220740	113534	82547	145653	71544	87044	107663	107789	193520	136075	110941	87812	128341	160419	165290	152157	393510	120549	101952	122181	180348	110178	128174	145930	88499	243610	228950	209443	115113	63628	143013	218982	88963	163365	233708	160419	162736	103850	105458	151638	101043	120471	95643	120161	204864	144425	91071	130878	124806	197707	200558	160419	158096
hydroxyproline	44785	43846	26286	26073	43679	43640	73921	47169	86004	74500	71818	91206	67583	54558	39108	20767	44265	18904	21969	38887	37364	39334	41909	28640	20480	30193	44785	45064	49201	88794	32254	31060	31788	38532	32057	33094	30297	19394	76190	73574	125277	38148	20952	40738	54886	24617	44746	65885	44785	45169	34038	28193	41373	34783	38412	35557	38198	52276	40155	27088	30540	31069	46229	46826	44785	45698
hypotaurine	104820	103745	50834	51636	42697	43566	115050	131816	180941	343717	344691	229131	188884	173794	82461	37345	75741	31098	68070	130846	94685	62753	147787	47620	25694	88865	104820	103288	50742	218681	50530	32129	71967	51674	60599	84894	57454	33629	279962	140142	263599	35932	15232	81952	146966	53352	94407	250221	104820	104458	57217	25707	65248	58240	85891	110682	63008	104010	56893	34688	59043	58129	10856	5626	104820	107085
imidazole propionate	24612	24622	16092	16596	15005	14499	50371	22172	42744	31240	30537	63012	26695	38668	13591	11746	16845	7117	13816	35126	11909	18041	18996	15251	9450	19750	24612	24952	38151	75173	16665	21297	20154	46604	11045	18126	10549	8188	35072	47870	48466	19440	13863	21836	31433	20425	21651	37515	24612	24888	8440	7297	26969	10988	21431	16728	19374	22878	24528	9065	18216	17850	15349	15998	24612	24762
imidazoleacetate	29618	30406	76492	78584	34849	34099	75144	29905	49955	32941	35178	41602	86957	48585	47913	15478	24518	13930	10929	15448	18959	12827	26674	15722	22579	21602	29618	30003	30151	45257	23900	17293	14699	24310	32371	24246	20421	45604	82482	32605	21657	25140	17350	27937	33969	16812	33207	32991	29618	28898	23621	37705	34039	20543	6128	26366	22007	26125	27897	24457	86349	87510	36743	36054	29618	29994
inosine	1027321	1008141	2930176	3039115	2798377	2816186	2392067	579807	530943	1259404	2171131	925665	2469848	1079848	1599802	343987	907742	385779	513806	953144	824759	619962	2253557	500333	457839	870067	1027321	991857	453384	554181	613120	307159	859768	841784	664049	1145672	526249	898890	2643295	591228	590265	770913	707773	1292519	1389755	331389	1193210	1308200	1027321	995728	1181421	1183406	1829082	628480	704227	1270538	679764	1814020	1109233	1381167	3130477	3144048	2895293	3001022	1027321	993951
isoleucine	61700679	61166221	38033634	38456659	76063786	71084446	93780602	70890639	130888308	101001220	117851409	155656817	75312195	74490354	45215976	24797492	63201370	32624352	49229967	85612618	54586848	53291438	70281331	39146242	47788610	61028502	61700679	61800352	51191484	100152636	36128203	45728407	41244289	73474730	51603917	45224389	65020357	38700728	81403952	75052144	109418629	53155399	24950053	58871606	65590199	32923695	54673700	78734038	61700679	62039270	46549853	38332140	83013282	53528179	43637668	52727931	62282840	91107797	62924799	54840227	41977604	43055825	74218663	76941195	61700679	62189913
kynurenate	183642	178012	49660	51482	509972	513772	113832	198072	365543	361310	138346	126953	90207	226254	61224	32277	328315	73777	67105	6090	333653	162571	201883	644866	147620	280218	183642	184775	115869	68746	75498	66044	240289	245472	298561	36420	153257	1148802	59083	39584	23014	44230	58679	67074	50377	57793	476894	87588	183642	184454	82381	162994	317199	288883	53651	189473	17892	539226	929318	86794	53984	53982	540765	509835	183642	181403
L-alpha-glutamyl-L-Lysine	3138	3212	1355	1579	4298	4426	3828	3273	5531	4804	3479	4542	2920	3059	1604	1003	4045	1950	1700	2486	3805	2267	3318	3918	2573	3492	3138	3190	2606	3536	1951	1508	2368	4544	3398	2266	2774	5442	3122	3350	2953	2011	1354	2457	2335	1379	3063	2346	3138	3294	2537	2976	4677	4111	2949	3459	3072	6080	7216	3167	1644	1380	4275	4586	3138	3130
leucine	103741808	103006048	69980879	68997571	115050250	114252829	166182376	119864965	226025967	184013184	220586374	274389405	133665095	136844226	78795162	40636739	102133448	49720616	75436913	125394360	85229508	79533635	111651987	61717360	72354564	96365671	103741808	103572636	86678390	180391920	61290356	75184814	71914073	106655514	81851655	74341122	104143641	59966811	148061301	120902396	187062753	84302470	39203696	90946949	113900914	49927354	89223317	137831799	103741808	100619839	75481594	63687739	116008585	81173817	68114367	85117588	94877759	133482562	94952021	79908439	73640299	74218535	114366409	115365660	103741808	101993403
linoleoyl ethanolamide	115090	104347	169585	167345	143840	146211	162073	179102	145595	170874	146917	142053	133324	145083	185638	124374	161520	139422	145283	191417	106734	136587	144775	153338	84133	104312	115090	113076	65398	157984	103865	116593	108731	109236	98750	138830	92188	119729	88841	124049	125542	86560	117384	104867	131521	77944	93845	160077	115090	104130	111487	97536	101992	91124	113189	106831	74289	145614	62424	117748	187164	193138	158039	150884	115090	109563
lysine	432355	434076	243140	244157	655437	644135	680354	516953	1115697	758224	795609	1455552	529196	433548	238910	155196	481457	210066	238181	352997	386852	420853	434783	282114	304566	403014	432355	432008	394261	886505	265947	268658	239408	631815	359637	355204	506729	237080	543938	561388	566777	333244	167395	382211	458178	200156	374574	432609	432355	429784	352036	333087	611652	435610	388038	472424	499582	1051877	622793	394810	266381	265008	679853	682677	432355	427655
methionine	112916	112860	78348	78257	154195	152837	175991	140259	284434	237355	272718	333933	160198	150517	80087	40047	87193	42519	65023	108728	77330	75481	124288	63991	56511	100218	112916	112350	97698	246451	65160	65116	75032	114730	78701	77489	101736	55635	172089	149696	228654	82053	39308	102579	138847	54909	106705	177408	112916	112211	65674	58154	103706	74181	68098	82429	97837	148037	105676	81914	85043	85360	143403	142277	112916	116449
methionine sulfoxide	2366	2536	3212	3077	6462	6697	3436	3542	5763	4376	4197	6970	2500	2204	1712	816	2528	793	910	1818	1661	1904	3508	2556	1612	2485	2366	2306	2456	4907	1219	2426	1685	2685	1943	1952	2710	1620	2444	3187	13953	2585	1203	1729	3022	993	2202	2186	2366	2123	1050	1338	1778	1335	2309	2131	1789	2688	1428	1302	3915	3531	21053	24487	2366	1935
methylguanidine	831	835	811	772	6808	6923	808	888	1182	1369	985	1480	657	748	592	372	1590	327	276	409	964	1034	1119	1064	525	1177	831	805	880	1976	539	526	756	768	625	750	634	1031	549	781	1320	492	428	309	610	244	905	665	831	955	697	896	799	985	811	1143	1862	1047	1252	733	818	774	6645	6521	831	846
methylimidazoleacetate	6266	6764	3619	3850	12823	12658	8329	8810	10657	11755	7151	28851	9193	4809	4784	1938	5513	2731	2309	3002	4994	1708	5019	2920	3761	6355	6266	5766	4453	7688	3952	5087	5017	9322	2590	2744	2238	2952	7740	7405	5472	7271	2127	4718	5601	6226	5115	7040	6266	6915	2849	2305	9841	6625	7939	6495	6499	15172	8372	9062	3831	3928	12900	13296	6266	5913
methylthioadenosine	349812	377463	189534	207534	297788	319673	404532	398621	616659	596781	685823	827209	748473	684288	124880	77697	144203	94708	143229	307051	232560	307540	419134	162257	117382	248858	349812	360806	187115	422943	153381	177265	298524	243637	217393	261402	255119	160225	318048	306149	659711	126681	83855	214147	298267	180971	256411	497281	349812	361258	279377	240002	219681	209653	380255	283868	240942	354131	191484	160941	246999	251597	374088	389973	349812	361594
N1-acetylspermidine	177634	180170	93711	93061	114845	112934	262068	201049	350165	435147	376723	350864	277079	224173	103212	72989	148598	71976	125187	283276	217103	82474	261871	109212	105557	209486	177634	179425	107099	319390	140612	74789	118297	112407	122729	115675	142092	82501	275581	176729	765160	69360	32108	113982	162582	88603	128124	289014	177634	178208	136212	102464	120486	178806	147872	121938	128573	181319	94895	81452	99360	97679	112816	113901	177634	180085
N1-methyl-2-pyridone-5-carboxamide	25605	26515	15301	15140	44701	45783	27624	26844	38763	45404	28567	34996	28224	32402	19182	11828	35295	15322	20944	29448	39775	26445	33403	28511	30773	38654	25605	25465	18347	29179	14890	17505	18541	32584	26244	19439	23373	32850	26181	20291	23523	18401	11923	18433	20236	14597	21453	21932	25605	25420	21758	16569	30249	29081	25265	33901	25696	38574	41507	21085	16152	15952	44105	43975	25605	25742
N4-acetylcytidine	28698	27770	4787	4897	13268	12846	29615	24973	44061	42392	34050	50644	22118	19633	7087	3491	45412	19860	28163	53131	39337	28287	49005	19705	19411	39677	28698	27649	22507	21328	10605	9961	9067	31646	32795	28134	45177	19227	32802	19539	33874	8958	4908	11368	22070	6654	16992	17714	28698	30382	31119	31387	52036	33965	34110	34193	41805	74471	33801	26068	5620	5701	14105	13613	28698	29302
N6,N6,N6-trimethyllysine	164467	157817	48019	47609	134833	136534	118679	341342	566431	191388	163232	362324	142989	289178	85713	208629	128442	63528	71130	87045	92733	171556	121563	121044	140907	130541	164467	165686	176752	547506	124977	273475	83614	117728	106350	109380	139107	66111	168221	343383	411022	182542	75456	117558	152256	189501	135848	128413	164467	164582	94167	88846	86512	172194	71438	79662	150817	201014	113537	58783	52493	53651	139149	140436	164467	166102
N6,N6-dimethyllysine	2362	2336	1366	1433	3942	4252	3426	2772	3775	2964	2082	4388	2031	3347	1006	1106	2807	1593	1369	2693	2304	2038	3008	2295	1492	2631	2362	2537	2354	2685	2166	1486	1929	2609	2087	1972	1857	1835	2321	2611	13150	1852	905	1787	2058	1040	2514	1706	2362	2355	1853	2406	2858	1960	2154	2308	2457	3935	2967	1769	1479	1473	4599	5010	2362	2460
N6-acetyllysine	6350	6443	3560	3494	10324	10628	8040	6053	10877	9801	9121	12205	6552	5371	3378	2239	6340	2315	3001	7358	5729	3720	8707	4372	4189	7676	6350	6278	4772	11119	4154	3899	3931	6804	5120	4706	6852	3616	8655	6926	23477	4747	2069	4840	7139	3314	4823	7631	6350	6495	4554	4810	7101	7193	6352	6643	7026	13269	7070	5266	4055	4049	11973	11215	6350	6763
N6-methyllysine	1902	1817	1222	1220	3493	3295	2692	1788	3597	2436	2452	4399	1879	1685	1232	892	2192	1174	1412	1924	1988	2378	2491	1591	1414	2148	1902	2075	1908	3225	1301	1586	1239	2780	2025	1882	2109	1342	2295	2309	3979	1504	872	1601	2372	1177	1801	1870	1902	1953	1698	1764	2382	1775	1885	1784	2259	3239	2207	1612	1409	1447	3611	3640	1902	2058
N-acetylaspartate	36287	37367	10479	10722	62316	62985	102921	31129	77631	37591	44474	66598	42412	21936	13892	6371	66403	19878	23662	29833	36293	33843	42434	35342	21264	52856	36287	37111	19830	24288	12015	16440	12020	47714	49364	41982	130008	26747	38380	31170	23982	21038	11474	20210	22781	22014	21576	33880	36287	36406	38585	45042	49473	36192	34154	39858	58342	93994	27310	29737	10609	10768	53233	53043	36287	37109
N-acetylhistamine	16712	16623	11789	11491	12841	14325	30603	20860	61746	31018	32080	57818	36252	47883	15625	7978	13810	4662	5378	9879	10108	8332	11302	8715	7800	10957	16712	16463	11975	28864	11879	8250	11504	10400	17491	12099	10882	18884	27163	18527	17422	10094	4450	12885	19995	10048	14701	24025	16712	16128	8311	8244	10951	11435	1741	10848	10896	12136	11618	7787	12672	12161	14357	13984	16712	16780
N-acetylhistidine	30630	31812	14108	13881	21577	22422	34338	35842	55345	55560	47845	59497	37258	40136	19068	9566	41076	12901	18046	28052	27993	23046	35590	19102	21531	35507	30630	31670	21873	63141	19425	17259	25315	35230	28016	25847	34946	23347	42100	35472	50848	23323	6982	19832	35712	17467	23782	50014	30630	32213	21235	20006	33988	32902	31984	27830	29677	43283	27614	25993	15545	14778	22733	24308	30630	29465
N-acetylleucine	61544	62098	13866	13859	22123	22649	52817	44075	32149	39227	49053	28405	32556	69778	48616	89651	33285	29002	30737	24820	38873	24824	93702	66496	26162	88149	61544	60476	211909	66624	64297	25708	27162	32136	42030	60500	55415	30428	24678	165542	64277	31222	38624	54971	41486	28275	34975	35437	61544	63292	122480	113887	64916	34925	71399	44666	73333	124302	49777	108722	13385	13038	24015	23526	61544	62481
N-acetylornithine	40278	39724	23300	24127	33728	33785	61901	47133	106862	84757	85628	120188	57304	52535	28074	18158	26624	14906	27128	31155	27779	39639	40368	22478	17782	35340	40278	39463	31927	73712	25212	25511	29980	35576	30285	26877	37341	20420	73525	56065	89914	30396	16788	32568	48427	24430	40481	69394	40278	40524	24597	21308	34946	21846	25862	25457	32671	39528	26425	21289	25528	25880	35298	35008	40278	39467
N-acetylputrescine	3343	3172	1730	1658	5302	5546	3591	1986	3576	3633	3090	2877	2262	2205	1636	1199	3632	1628	2448	6789	5023	1957	8241	1997	1611	5172	3343	3328	1763	2545	1523	1309	1570	2631	2393	2486	3407	2045	3018	2292	38306	1613	1180	1760	2057	1317	1927	2442	3343	3324	2356	2584	2850	2381	3555	3210	3002	4905	2189	1747	1771	1747	5518	5088	3343	3238
N-acetylserotonin	4717	4178	65	23	317	278	868	2061	481	163	2077	858	673	548	1564	2493	1709	1732	92	449	2081	992	1202	4730	9511	7741	4717	4920	9430	8527	5442	12422	7042	2155	3378	5287	9041	6740	7575	2698	8270	8107	3717	5146	771	7577	5385	4882	4717	4780	4625	7082	5991	7116	4883	5956	8254	2012	13960	7933	334	445	207	410	4717	4771
N-alpha-acetylarginine	330402	315673	149071	136187	428476	444988	445461	355614	845422	797589	799690	854146	497330	499613	201356	87456	381376	110514	122096	265788	271105	190657	562540	258705	158234	331818	330402	319715	213738	908796	207095	177875	251300	261261	260421	188711	247721	173209	616854	435704	960450	154124	69510	206607	385012	119396	316906	678181	330402	316625	179561	160978	261295	296094	198005	199390	268362	369405	225963	144140	158410	169537	433666	453750	330402	293639
N-carbamoyl-beta-alanine	3488	3533	2123	2130	8792	8657	5070	3670	5676	4611	4182	10347	6353	3616	3688	1562	4275	1736	2019	4410	3159	1635	2932	2061	4319	2983	3488	3606	3106	4219	1873	2597	1761	7118	3218	2364	3319	1991	5748	4732	4286	3478	1695	4270	3117	1700	3674	3190	3488	3455	2591	2105	5514	3102	3070	4384	5083	6504	5462	3358	2247	2155	9192	9244	3488	3657
niacinamide	2460094	2488443	7546497	7430479	4480629	4519718	3319504	2582403	3908125	2543868	5163383	3500781	4508993	4350887	3026175	1194376	1642287	1304375	1647600	5955958	1352064	1791848	4860362	967619	1403027	2886069	2460094	2539815	1811713	3343888	1844238	1318564	2030434	1466732	1292577	1440833	1552459	2174901	4645829	2665472	8139253	1948686	1221123	2642497	2965626	1548782	1413566	2852126	2460094	2496384	2082908	1222837	1746682	1534479	1497505	2155889	1638238	2247841	1269945	2153682	8728121	8605952	4696150	4562936	2460094	2443711
nicotinate	1628	1656	1634	1651	1959	2045	1569	1744	1659	2069	1762	1355	1644	1862	965	1673	1344	1234	1518	952	1055	1375	1001	1395	983	1307	1628	1494	1611	1327	1143	1023	1286	1318	1231	1089	925	1722	1383	1464	1572	1746	1628	1636	1442	3090	1523	2019	1628	1570	1327	1441	1928	1685	1479	2661	3638	1831	1372	1293	1346	1282	2344	2469	1628	1516
N-lauroylglycine	9083	9022	6941	7555	6793	6720	7920	10489	5772	7202	9534	6279	7897	9309	6736	6990	5606	6390	5746	6026	5264	6530	4729	7172	4699	7932	9083	7449	5879	5357	6079	4857	11543	4672	4964	7840	6442	6809	5171	8145	8301	8886	11008	6841	8461	7695	6852	18043	9083	9452	10570	8309	7635	6552	7073	7549	10234	17697	4744	8559	7258	6657	6434	6713	9083	8902
N-methylproline	8431	8015	7508	7269	9042	9216	8576	7883	11200	8440	9533	18199	7395	9323	5358	5339	4696	4057	4305	5174	4257	4898	6517	5274	4089	5503	8431	8906	5382	6947	4375	4570	4463	5560	5280	3926	6103	4753	11272	8712	14007	9694	6297	6912	10457	8616	9090	10092	8431	8686	9045	7434	19076	14695	15131	10185	16743	18598	7628	14495	7670	7600	9442	9153	8431	8507
NMMA	11668	12004	4158	4096	22711	21528	26099	14810	56051	26438	28829	83058	17028	11312	2914	619	15968	2001	3346	9124	9230	12899	14126	6668	5662	11126	11668	11292	8464	26654	3299	4942	2806	20751	7751	8381	13119	3636	16334	16743	33714	7236	1537	7990	12468	1668	9123	9860	11668	11232	8247	6979	17635	11546	13662	12668	17534	36299	20885	8132	4796	4682	22556	21721	11668	11642
ornithine	21456	20805	15962	15927	26790	26881	37454	28971	63629	44601	56396	80723	29978	25898	12573	9158	19837	7655	9150	9005	16789	17492	18103	12697	12080	16730	21456	20417	19675	53450	14242	15043	13866	22950	11195	15717	18185	12047	31242	32727	27928	16842	9279	19514	31738	11156	19713	25724	21456	22163	10609	15335	19647	14520	17465	12085	14285	29146	17439	11399	18279	18450	28192	28520	21456	22258
oxypurinol	6217298	6146152	25314377	25546863	16676091	16960778	13358406	6578137	4770851	7224670	10609578	5042955	16800584	12148833	15946709	2763717	5354887	1942926	2874896	8296812	5276110	2060033	11877671	2709574	3157320	4539320	6217298	7085751	4680022	8560211	5985074	3800532	5513213	4238412	4798210	5443225	3136894	6023147	18702560	5605729	7968462	5862454	3519425	6582971	6343503	3125952	5815131	6859876	6217298	6235413	5993152	5277087	8261312	5813360	3464094	5707798	5342103	8285324	4379913	5934525	28368368	27856628	18056242	17429639	6217298	5881224
pantothenate	3447220	3389666	1535918	1544310	1812946	1831404	4269319	3462260	6061644	7021531	7967231	8206887	5341397	4725120	3734108	1410043	2010592	1535276	2543964	2886458	2068152	1945711	2120942	1678235	2213316	1681597	3447220	3430147	2706447	7718103	1642635	2755625	2708158	1602799	2034056	2293390	1925553	1691912	8622505	5319855	6463967	2857009	2175434	3690296	5408221	2024776	3889853	7369521	3447220	3479175	2702684	1499626	2038604	2097497	2274876	2551099	2939421	1657689	1451586	1841070	1904475	1911258	2210104	2163970	3447220	3464105
pantothenol	24216	22774	5135	5512	2220	2510	6481	8663	3869	667073	8324	5916	9455	6830	7523	7022	7302	6125	7742	8968	5166	6613	6957	5933	6912	24842	24216	25799	6197	9632	9247	6359	9687	5846	3789	8125	6375	6238	9798	9655	7864	14082	7864	8995	12154	7481	15520	9563	24216	23461	6778	10243	5594	6570	7425	5779	12909	5773	8319	6954	5653	6379	2781	2979	24216	23565
phenylacetylglycine	14185	14047	9947	10376	72686	75353	16359	11161	32834	22101	9347	28129	18497	10066	11922	5179	32828	8391	15889	19956	31044	11039	20364	11256	9776	21301	14185	18004	8438	9742	13338	7387	5895	20799	25656	25722	17216	10618	10878	11904	8828	2685	4322	9740	5883	6344	9836	9374	14185	13083	14978	9978	35464	17759	19327	21429	21087	63867	31247	13138	11143	11263	83151	84588	14185	14011
phenylalanine	55148892	53761015	42090417	40806266	74033455	75034063	95732319	69116989	133695050	120188403	130616846	165415807	80813791	80436443	40007578	22381963	48521492	20857008	27994445	51651124	36347952	34366866	55829365	28766922	27400748	43421421	55148892	53505994	42967626	104808609	33575723	31603015	36886999	47010800	35855040	35838866	46868838	27226368	99345631	73745412	119334040	43073403	20055811	49615149	70933508	27824105	53791114	89284309	55148892	55629968	35845754	31062744	50518995	35765859	31915762	40093718	42241142	71202292	45532573	33932810	46655079	46771320	81048256	81881416	55148892	54703722
phosphocholine	276539089	275979057	159938024	161949323	65981843	66614263	332580331	284795369	748755248	668662852	689890060	638631667	407999715	513879498	190586429	78130014	178242521	45344357	57791318	819181002	183099486	70012761	771843690	57091023	49645469	384811763	276539089	277165275	192865813	649238852	182316038	76835159	173174844	79650077	91372532	76423136	67042050	52893304	545300906	341562016	2766644646	93023655	36175581	147139710	295816292	114393834	221234774	591637806	276539089	277371093	87622827	44631378	65970742	79437852	133523453	130655048	111628057	202225785	59919343	52492194	176948768	180972230	70793389	69998051	276539089	280033225
pipecolate	18998	18343	15011	14503	28369	29740	27331	17338	25345	24335	19537	30127	23161	21188	15583	10982	23380	12511	13224	21367	19656	14780	20954	14537	13135	17527	18998	19119	21089	27682	15131	17833	15770	24026	17032	17169	21100	12336	22524	19384	41350	15570	10973	15552	18596	11381	19108	18703	18998	19197	16932	14221	25521	15756	20106	18424	23526	23712	17664	15601	15250	15386	30125	29521	18998	19053
proline	751247	740058	503626	511164	1003411	993458	1139466	810656	1662398	1360024	1384500	2107689	897753	788093	499329	276801	736164	343381	438893	802032	680306	657441	1108587	609317	445607	822067	751247	754242	641959	1270724	390291	452612	476368	791018	537323	653140	728778	444485	865689	893919	1989975	519150	308749	645679	879911	342462	672361	950690	751247	747783	500279	485274	723824	571738	551607	587108	811846	1123735	736524	505744	557431	563306	1086673	1100543	751247	750079
proline-betaine	451280	456862	262237	265000	722149	731109	816047	380183	773402	520442	500608	917828	484341	390605	274162	177972	437513	278149	259647	433051	497762	396035	774437	334806	316140	550290	451280	418197	400496	671760	186499	260439	238264	533369	377554	364415	377466	341513	505290	441851	1016723	304879	210234	383300	515275	278167	424156	415860	451280	461614	354481	495120	555540	500049	516050	344154	743283	799032	551825	293871	278848	276957	732292	740680	451280	443056
putrescine	35938	35840	17170	17354	29862	29164	34804	26219	39851	48061	45812	37780	33618	35967	19812	16229	30550	19912	37178	56616	70487	23370	68323	17676	16942	50378	35938	36541	23424	37140	18275	16284	22339	24610	24903	28686	32421	20090	43282	32447	150454	20865	13346	24728	29465	17732	27777	33953	35938	35205	25697	29423	25925	27148	58200	34879	26416	44514	18134	17436	18592	18502	29863	30229	35938	36623
pyridoxine	4519	4734	4975	4919	8040	7839	4157	5619	7795	10421	4924	6374	4459	6194	4367	2651	13894	2022	1541	1268	9789	4705	5540	7283	3990	8479	4519	4185	2107	6333	3255	2305	3997	6196	2885	3673	2616	6712	1990	860	3458	1710	1842	1675	853	1456	4220	1583	4519	4522	1943	3082	5250	4438	3220	4688	100	4496	8003	1926	5142	4879	7583	7920	4519	4198
S-adenosylmethionine	27406	26556	12253	11543	17281	17402	34439	32807	68137	53863	54006	58420	35638	33273	15816	8531	19111	11401	16480	41680	31257	20865	43091	13938	11030	30434	27406	27199	19794	57120	16516	16065	16514	19540	17593	21587	18918	10834	47603	40465	101805	13536	9734	20274	31171	14606	23069	40744	27406	26715	18051	14569	18304	19735	32632	22265	18687	33677	15957	10781	11856	13084	16970	16630	27406	27312
SDMA	1350438	1317122	722623	750203	1986588	2029917	2267635	1597793	3100593	2357788	2298528	3362833	2090433	1766442	749541	490059	1410722	691055	703716	1274322	1237670	1004236	1354593	733940	758655	1211781	1350438	1356420	1100732	2396700	898770	762100	819995	1527974	1102940	979174	1223452	696974	2352331	1780051	3752563	852922	476908	1172701	1510335	720711	1290158	1778961	1350438	1405969	1063284	1006019	1549686	1078788	1280798	1134317	1379846	2081594	1370407	899216	791535	753360	1898489	2048099	1350438	1355180
serine	30056	31068	25956	26992	36331	35250	40778	36713	47919	47637	47743	51039	40601	35868	26013	16427	30700	16715	21960	21871	28019	33632	27257	25299	18870	27421	30056	29572	27435	43269	24279	21535	25934	30177	23122	30547	29373	22759	37869	38386	31348	25568	18535	29526	38269	22426	31674	41816	30056	31053	24048	27387	33279	25482	26669	24996	26368	38812	30194	24399	26723	26576	35588	35674	30056	30742
serotonin	279709	270072	79366	77529	93162	92510	587444	312133	610429	712926	723581	571603	534985	483541	226114	110130	244098	134732	109726	245590	197348	142833	220982	120883	120006	220416	279709	264172	211846	467523	189065	116635	200542	209063	226672	235732	263964	124141	603296	349670	368157	119427	72139	248559	412620	175304	297467	665333	279709	268129	218473	165399	249935	194342	4744	266055	293950	326036	167887	144866	72210	73139	1990	1442	279709	268560
S-methyl-L-cysteine-S-oxide	57498	58454	28733	31629	51221	49210	75286	67435	91244	82607	91651	95341	71634	72534	46046	32056	47360	35259	42358	45192	51441	56694	48926	45575	37903	56007	57498	57645	62658	122956	53503	49007	49335	56102	54769	50709	49128	39788	78671	68191	34687	40749	33261	49956	65328	39070	57806	73701	57498	55174	43918	42904	47188	42919	51622	46800	63942	67967	56511	37401	35737	36461	50796	52049	57498	62856
taurine	11214949	11343013	7399423	7428860	7767016	7787170	13364872	11743293	17194573	15431563	14979568	15421433	13407977	12724778	8863493	6086640	10258541	8018642	9315239	14896782	10582895	10538307	14090911	9012460	8225354	11723799	11214949	11146675	9830722	13596867	7439339	8899226	8518488	10022347	9988740	11355537	9875796	8366614	14838850	12159139	20261728	7908248	7252917	9336083	11663180	7375332	10090656	12970080	11214949	11026731	10387928	8979220	10090722	9466755	11546539	10947997	11514580	12278043	8527969	7906266	7604945	7730483	7915470	7979622	11214949	10933105
thiamine	93734	88964	62830	61347	215779	211870	148751	69871	171629	124484	126929	229099	114488	97048	85625	33158	100364	84318	54054	67753	85085	71744	112303	89931	57397	87138	93734	91780	59821	104433	44487	46006	44047	148128	90702	111177	110660	74744	114398	102165	136771	60357	25591	52069	108421	41352	93005	97660	93734	94203	58406	78545	126776	105831	100664	69443	144738	171279	95101	73914	64318	64128	213538	216616	93734	95027
threonine	88294	87765	71166	71202	131648	130535	128109	108537	155006	149941	161557	163619	113965	106298	75204	39189	92662	41435	56600	76862	69655	71567	78147	58813	53529	74703	88294	87337	79356	128756	62858	62748	71677	87624	64943	68271	78773	49549	105186	114073	103286	78915	49443	87638	107321	67031	80888	115244	88294	87243	54501	55752	85310	69827	69018	67081	77775	110034	87423	66459	77188	76925	138639	136995	88294	87725
trigonelline	248090	241075	147026	149836	452296	449377	421548	195708	398050	291633	301189	571342	244291	218124	182768	112999	342257	213078	154358	253805	302483	267810	493419	272913	191921	350058	248090	247623	106954	242287	90485	177645	143538	291426	241899	256081	379987	209411	303664	208075	471811	194701	112309	165783	260451	124670	220399	204065	248090	245207	186787	256648	237161	219889	210814	167161	311542	410705	236501	167275	165472	163123	463541	468253	248090	241204
trimethylamine-N-oxide	22908	22767	12884	13462	15778	15501	33975	26720	55323	38632	33257	57890	26463	24400	24961	13096	39413	18029	14437	19975	34363	28812	46328	25953	25653	39369	22908	23215	26581	39399	11036	14878	15448	31000	25369	23459	25413	20978	29540	24064	46643	17392	10318	15804	23142	7483	15511	11785	22908	22736	14279	4382	5244	18812	8573	5745	7104	21073	6580	15566	13982	14004	16531	16461	22908	22290
tryptophan	32479915	31651050	26145968	26533835	51407044	51694019	42237173	42620178	64701925	46370612	51804350	69341428	40293256	41314934	25192597	16513506	27402676	19310965	20452459	25389235	23537927	20909462	29306706	21066962	21193057	27002779	32479915	31421805	31358972	54891321	24834270	23836913	24169848	31760337	24674763	24900370	33222870	18681801	44893616	39795029	33560677	26116626	16391166	28613475	42073297	23045394	31168548	46495742	32479915	32489157	23823502	20750216	34139688	25601431	22232402	24233703	27583918	41871659	27817035	25480737	28582432	28906870	52601168	52235728	32479915	33048148
tyrosine	11444548	11458259	8246443	8541128	15102254	15345149	18413029	15301903	29288256	26534027	30735877	36198593	20189897	18596872	9157305	4786246	8913835	3756750	6366745	10442503	7288960	7874849	11329079	5901774	6358442	9955142	11444548	11292037	8883450	26529700	7568515	5715108	8567345	9145568	7379060	7893290	9037196	5660459	19967182	15287501	19223309	7587591	4021251	9517366	15111659	6495632	11014633	21258551	11444548	11301903	6594476	5603675	9778436	6941978	5917044	6066199	8351020	12893787	8564748	7591921	9124586	9468928	16072754	16085513	11444548	11611747
urate	11099	10699	23642	23519	85397	82016	28329	15857	27506	19872	24982	27482	23084	16295	10998	2676	13342	3475	4076	6553	11185	5367	11664	11628	7300	9048	11099	11104	6380	18320	8734	3896	9134	9737	9056	8290	6663	19173	34286	11013	11384	3995	3448	10639	11748	3558	13560	13754	11099	11089	6529	7629	12647	12065	5673	6417	3838	18074	22908	6377	21800	21812	nan	nan	11099	11131
urocanate	864335	871580	636107	652290	3476247	3490042	1143123	1044084	2034699	2517134	1810218	1091595	1109118	1620585	758099	402685	1820336	513006	354297	105416	1703110	696828	1057640	1977038	698266	1160329	864335	870077	817521	539692	454210	333142	972502	1234790	776358	425332	668603	2695504	496292	246183	144058	228313	348974	338158	387072	266003	1146150	258568	864335	871786	332095	857312	719681	676331	359521	633347	190761	877412	1186579	407668	697034	700258	3407218	3325239	864335	872509
valine	77514050	75023605	48257802	48425308	91444045	92320038	110844258	84902058	161431313	131917332	151692628	196266316	88620853	94426753	56846417	34042653	74908229	38161970	55600213	92445061	64031920	61519621	84236333	49709360	56312146	76752446	77514050	76671234	63657940	128488140	44649552	54111670	50694541	85859596	60370345	54607150	77609992	44921065	103541609	89830957	124405302	62824241	32609493	71170898	85142751	40794745	70474758	96092771	77514050	76646425	54188521	46545519	92361334	62216460	52667028	65126453	75501305	109847397	80735626	65408208	54051538	54801034	96322446	95426201	77514050	78552765
vitamin A	60865	58119	54490	49752	33332	34954	59441	114799	73439	89256	103085	83691	65750	55804	66604	70291	51501	68878	103385	77112	72261	76155	69368	54731	57796	45341	60865	60347	65382	49897	51756	57380	84295	55225	57869	60608	57114	76301	55356	62117	41812	52890	57873	74629	65248	52514	56753	85496	60865	60998	58477	57428	62840	55082	80429	74265	62102	71894	67911	72532	50274	48334	1654	1719	60865	61498
xanthine	21710	22024	104335	107131	64502	62747	47839	24050	16601	26793	40439	17898	61690	45028	54202	10299	18379	7065	11084	29117	17775	7880	39684	9490	10668	15259	21710	24058	16545	26256	19786	13150	19688	13721	16944	19343	10816	20561	66694	19685	27478	21872	12119	25682	21472	12530	20693	23927	21710	21706	20949	18099	28708	21482	12117	19752	19307	27689	14987	21559	116236	111188	62686	61856	21710	20522
xanthosine	4280	4623	9860	10312	20271	20186	7537	6205	6517	6763	5584	9406	6777	7624	3246	589	4987	1388	427	2609	3445	1249	4381	7310	814	3548	4280	4123	2306	6392	3599	888	4331	2781	2835	1902	2094	9964	6968	4578	6545	1360	127	3672	2824	1249	7271	4432	4280	3451	872	2424	4619	3585	830	1885	301	6275	8827	884	11892	12337	23702	24343	4280	4454
C14:0 LPC	35753	35365	23585	24631	51617	54439	56891	38318	97144	62412	73722	122119	38917	34643	28713	13224	37556	12430	22628	44077	25791	34416	50178	25626	18306	39856	35753	37732	36552	71451	13728	29323	26047	37773	32996	29262	49367	21129	48466	35855	67989	33666	15091	25598	34991	20299	31384	38524	35753	36171	24074	19473	28163	20156	25884	27631	24526	36682	25567	20379	29317	30038	59541	60743	35753	37161
C16:1 LPC	111661	114524	78935	82431	142036	147600	191202	105346	440821	229160	290755	538168	141687	110007	85914	39725	108519	36525	91179	140386	66360	113953	133790	80424	67328	108356	111661	107384	110207	217822	44201	90198	88789	102315	100665	96481	116785	66004	151757	89470	163266	91993	57761	65706	97371	65398	94649	106069	111661	112099	73364	65536	81691	64294	66976	75413	68984	107818	62897	44589	93738	92485	146291	150403	111661	108230
C16:0 LPC	11038122	10982803	6692033	6637791	10692216	11157231	17433672	14131561	24250297	20315071	19739606	24826420	16092133	13669734	9343174	4611958	10168377	4724774	6611724	10061750	8344067	6380841	11652705	6239723	5927901	10159558	11038122	11124119	12182479	20998555	6527723	9726888	9467116	10553354	8521977	10158064	11650821	6300327	17587385	14097782	17664418	10055652	6416067	10113146	14176228	7994235	10774418	16405397	11038122	11156777	7969138	7294551	7855507	7572485	8988508	9133013	8850631	11980301	7141000	6262518	7485564	7598856	11772156	11621109	11038122	10738272
C18:3 LPC	665402	649666	551871	547999	685982	724755	1043979	849983	1264879	1115675	1007619	1389566	950041	738014	692097	278167	620884	273642	422936	417138	554641	359182	601983	411699	334544	527513	665402	671689	719261	1094077	498476	607177	743623	664166	491654	696128	662819	433099	1003555	794035	537165	653482	430885	667768	843868	476086	782107	877064	665402	675716	467831	510475	515639	446110	515027	535390	439225	726478	505934	411153	639690	625228	773520	764756	665402	641414
C18:2 LPC	1487439	1464516	1164031	1145263	2249120	2368216	2155576	1729346	3286424	1961299	2402655	4521963	1433951	996139	1051622	623787	1667965	742982	979090	1218994	1026493	1479121	1965333	1481624	1057634	1874063	1487439	1475902	1836671	2806617	722678	1534955	1152110	2024433	1549269	1538267	1797905	1157237	1580997	1507671	1571668	1612380	907842	1090118	1794707	895966	1555264	1276115	1487439	1508129	1005065	1045674	1035646	1186365	1037531	1133030	1649908	1531219	1228897	1103211	1328169	1306209	2546407	2484213	1487439	1444775
C18:1 LPC	730541	734217	553489	557660	1065030	1092715	1104045	896456	1638016	1067847	1168193	1759001	874410	644390	554443	280055	831151	329144	497181	738618	560730	599674	865936	520532	482536	831158	730541	748588	771732	1113236	398943	624289	597329	898359	739969	727203	1126661	548968	878589	710375	860181	738132	452736	586940	817884	538553	692157	825264	730541	731842	553281	565717	610446	577093	561239	634127	682486	914761	594773	537981	619031	628833	1154192	1167373	730541	745038
C18:0 LPC	7959759	8091436	6688108	6721163	8965499	8931995	8913107	10326799	10911128	9925119	8432090	9973346	8590854	7384355	6319641	3151291	9899694	4755709	5567554	8583462	7484778	4820924	8625263	5426679	6586319	8631077	7959759	7984469	8159153	10548206	5014467	7132477	7035529	10000148	8692011	9819446	10025223	6834537	9127297	8546817	9933352	7920169	5394221	6812006	7762437	5969424	6772294	9452244	7959759	7950963	8167654	7983114	7654342	8634605	9739509	11298268	8909161	11541671	8016478	8156975	7524927	7576448	9462553	9463614	7959759	8267222
C20:5 LPC	73703	76036	74170	74524	129949	137887	105997	87225	157850	90271	100019	217411	60556	41010	61168	28192	84482	28943	47117	48613	50417	70679	87191	81540	50915	89282	73703	72930	87193	128809	40704	78553	69306	105051	81513	88101	95815	68702	67473	68525	37515	84086	47722	52012	78755	39573	91167	38825	73703	74622	46356	59233	57403	60300	47404	55640	65992	75138	68926	55680	86218	79544	145099	142483	73703	68109
C20:4 LPC A	693964	699620	646908	648653	1545531	1550843	1118439	797954	1109096	768915	747758	1364050	808018	615343	589658	343790	906187	314975	361718	559779	483693	450443	590267	528624	580954	670985	693964	696883	950800	916770	471298	794430	620551	1031282	847246	657143	822346	516114	778252	762861	581458	930935	576263	690114	862811	619847	885242	638621	693964	691177	486003	497894	624690	698983	499470	668699	804847	963197	822729	684917	705094	699060	1612350	1648050	693964	714021
C20:4 LPC B	284134	280421	401123	410084	571033	571620	350866	403695	539882	405482	380643	547718	374184	363447	268497	172482	330718	141558	191695	243965	210335	185446	248479	191303	250684	256275	284134	292551	374899	503224	188350	348264	297004	338581	302632	277096	309927	211287	380839	373511	459998	356051	212047	250856	339899	260492	298276	354747	284134	271888	203927	210013	211432	256295	212873	244961	279191	304431	230459	215619	473306	498827	656860	647102	284134	277445
C20:3 LPC	2224892	2218277	4352592	4252445	7415393	7395961	2736482	3103631	3470822	2355150	2172455	3403293	2187044	1920902	2248500	1076236	3962458	1108474	1366295	2080606	2026584	1412997	2363908	1865386	2149674	2690274	2224892	2218261	2205129	2737487	1590070	2354523	2647116	3492134	3201569	3440239	3442070	2708150	2312624	2249172	1923011	2922400	2126488	1724096	1792092	1637141	2388290	2151270	2224892	2336666	2250340	3077574	3015412	2570109	2758075	4045182	2234427	4379372	2716987	3473979	4576102	4700472	7442497	7505901	2224892	2218454
C20:1 LPC	13461	16911	35040	37370	51567	53714	16221	24999	29971	19328	23067	22104	17068	11511	9739	5123	16715	5447	9475	21192	12248	11375	23147	8492	8318	21467	13461	14549	15130	26688	9266	9895	16319	19334	16777	18061	22124	11381	14088	13104	29526	15911	8417	9317	15540	7105	14479	14347	13461	14260	8409	11014	13704	10658	12344	13629	8043	15982	10365	9087	38741	37388	51886	47045	13461	12572
C24:0 LPC	23112	21388	16090	16897	34734	31867	46142	27898	50579	25006	27110	38345	21421	15814	10462	4871	31669	8942	14451	54782	21598	17725	40369	11358	8458	36427	23112	22902	12910	26197	11489	10709	13393	16282	15806	23450	36203	14442	16294	23381	64167	13202	10170	15602	16669	11007	14309	24603	23112	23121	24045	21084	23281	19091	32455	26454	18275	47769	8150	14661	19612	21209	34743	35870	23112	26192
C16:1 LPC plasmalogen	14531	13955	33781	32489	43501	40948	21415	19010	26877	39934	26247	21484	21187	16928	12147	6535	11682	3299	7224	4931	5554	5736	7241	5062	5966	6670	14531	13096	12262	25301	11622	7267	14303	13766	10344	9016	11590	8548	27007	22995	11486	15574	7325	12779	18214	9167	18229	23465	14531	12362	11202	14253	9948	13691	10233	13256	6030	13625	11099	11001	52902	50574	58708	55946	14531	18140
C18:1 LPC plasmalogen A	47198	49479	43837	45993	55980	55962	97633	50701	122940	137893	110392	122368	71878	53464	28077	11515	53964	10694	19745	96382	37703	20513	83254	19192	16531	51570	47198	48853	27282	66665	20919	19245	25542	41911	40263	32721	66180	22837	67259	53307	159304	32267	15233	40049	52432	22246	33393	47282	47198	44449	28376	31705	38411	33992	35289	36330	27609	70288	38025	30455	47834	47376	59423	57354	47198	50023
C18:1 LPC plasmalogen B	12490	12385	12976	13538	19614	18751	28607	16646	36382	40982	26331	32069	16656	15175	8077	4263	12559	2881	5098	13115	6251	4969	12276	5248	3426	8609	12490	12015	3868	23383	7699	6028	6967	9624	10312	9300	14113	9572	19703	20371	17315	9826	3566	9783	13350	4398	12391	14930	12490	10861	8097	11424	11429	9202	12256	11703	4109	23351	11980	7788	16245	16354	23241	21428	12490	14296
C16:0 LPE	176082	178584	92730	99421	144904	143546	257761	196975	331056	256557	286463	336889	250126	193429	142721	72621	161870	112500	138630	203492	179670	122367	221013	120093	123152	181138	176082	175851	153085	277458	95580	153434	132129	189214	143402	157104	210806	110594	263954	201301	329504	136797	132754	175175	195154	136191	146213	230955	176082	178952	158253	149025	149385	157673	201002	179355	173834	229329	122136	101364	103606	100349	149426	154784	176082	168613
C18:3 LPE	15281	14109	7674	8280	12305	11685	20301	15203	23999	16013	20443	26373	20631	14651	13110	5879	13788	9062	11691	18044	15166	10337	17907	9885	9036	15888	15281	16105	13326	23765	6066	13999	11005	15609	10882	13398	17933	9268	21383	18254	25130	11399	11328	13977	17569	10766	12149	20496	15281	15312	13964	12017	12867	13515	18202	16275	13423	19473	10122	8317	9856	9887	13049	12900	15281	14366
C18:2 LPE	9919	10677	12226	13166	17048	18217	15291	12192	20192	10762	15605	31678	10387	6762	9097	4905	10397	4259	8382	8383	6021	12679	16729	14417	6281	12197	9919	11440	10717	18994	4975	10590	7208	16533	11253	11802	16542	7720	11156	9925	13143	9552	8088	9328	11772	4107	8526	7456	9919	9080	5809	8157	8031	5791	8837	7856	8233	11441	6059	8049	14681	13045	19110	18318	9919	9879
C18:1 LPE	76977	74484	59310	59318	142268	145759	181849	71642	149892	76500	108667	182282	112824	72823	59546	30947	87531	46449	55281	52651	70954	57674	99576	50349	43494	82630	76977	77993	51160	100631	41191	54094	50255	79795	56665	58433	206830	46786	107773	78502	94160	62990	58317	88847	74411	58656	62185	95916	76977	82737	48607	79109	78668	63474	62530	61898	61637	131727	43810	53392	70091	67116	163148	161852	76977	76757
C18:0 LPE A	461930	445798	282139	281827	292973	295293	571453	543921	718021	761882	804325	747444	634443	525799	379453	194506	428871	282783	355660	497853	473295	294865	600966	286402	311201	473080	461930	468028	377096	866677	308535	365224	382316	462145	367535	419939	402306	282943	700010	599943	921842	314695	299972	436463	518395	302120	371997	689261	461930	481309	422204	374584	389801	427854	499789	484753	409013	569569	361154	303601	336919	331971	318924	324352	461930	477332
C18:0 LPE B	59560	59001	48985	52345	87844	91485	111888	85887	169500	124818	141253	194554	89905	75596	49700	20412	56634	19342	30706	62587	40420	38022	72725	31527	27713	62066	59560	57213	65192	139015	29929	44502	46622	57296	43995	51963	60525	29300	103888	74936	114147	53622	28716	46804	77005	32560	58516	86418	59560	60361	36000	31425	45361	43606	49373	41753	42041	62140	38090	29660	56839	57765	90607	95032	59560	57893
C20:4 LPE	188966	190603	170354	176283	181428	183312	258174	244784	416451	315490	319485	396868	307959	288619	130667	74647	142744	89146	102497	161148	139204	111204	202666	103581	122155	160498	188966	189617	163052	366701	126799	163014	181739	198434	191334	180713	217728	138758	240536	172744	321264	131381	98140	134832	178945	107179	137918	248123	188966	186694	176603	196088	150241	152256	183183	174871	199121	191303	128684	155707	188906	196938	388426	450225	188966	196148
C20:0 LPE	199161	198072	151861	152989	236317	244587	275255	284083	408351	298873	293762	348526	258400	238800	172986	80460	198625	84463	112620	190442	157312	104699	206948	113133	121565	192487	199161	206122	238497	379906	136845	181859	179188	201504	163565	189958	207870	119056	293979	242120	307805	193964	123826	170997	251658	138987	201008	271696	199161	196892	148919	140788	158814	182626	194133	198330	187162	227644	148930	137099	168066	174755	253760	255020	199161	206648
C22:6 LPE	14995	18038	18652	21571	21560	18948	24372	18074	43040	20742	27037	39879	20448	34445	6534	4312	11752	4423	11045	13932	10154	29832	13653	14542	7045	7260	14995	12039	3385	23501	5495	12597	9429	13309	15226	16799	18347	10775	9310	14738	26631	5277	6084	6190	8377	5407	8025	8519	14995	15127	12792	11396	9315	6626	12259	10737	10835	19098	8693	7078	11623	13729	28610	32877	14995	13001
C30:0 PC	2379746	2199004	900095	869758	1726955	1777077	2764622	1309323	3839437	3097973	3914728	4676364	2450587	2227783	1286524	671542	2750141	998461	1535259	7369217	2178070	1561566	5914922	1213328	958142	3834282	2379746	2456257	1084529	3012919	712871	1025472	1081973	1629917	1805690	1714680	2766700	1107198	2887246	1821115	16567982	1202558	752172	1431126	1959136	911143	1336020	2426312	2379746	2333398	1661254	1431134	1728395	1429194	1734582	1743098	1725910	3168223	1260747	1087701	1025895	1064252	1874093	1880196	2379746	2244184
C32:2 PC	589638	590399	258727	270688	316727	341038	566683	461294	918147	790402	810138	893862	744072	614214	418171	237203	528366	409381	500040	1150330	563629	496304	1043933	373736	340279	684836	589638	583274	390854	741692	261535	406945	377797	451359	444561	503190	483582	337563	723714	485170	1794019	355600	364626	439243	534413	285030	382760	606859	589638	577779	459444	487861	454528	375894	631080	557058	491541	634235	335528	281845	291417	307965	338736	346482	589638	580839
C34:3 PC	5381617	5225410	3144273	3277949	4097252	4188982	5465936	4714160	5995427	6131621	6294034	6285617	5471311	5748879	4453915	3137896	5504437	4415177	5560426	7003082	6241985	4855133	6738339	4181574	4032279	5800076	5381617	5431681	4536035	6534456	3652760	4427205	4515014	5352947	5199103	5649590	4898968	4271627	6203039	5398915	7238669	4291770	3654980	4571034	5249644	3766069	4499378	5694929	5381617	5313279	5105294	5089223	5072629	5043582	5556792	5611509	4880595	5819564	4549240	3922316	3704810	3881896	4389497	4497482	5381617	5551171
C36:2 PC	95101650	95258330	81205958	81198832	67362523	66850301	92117824	117006181	108725905	95525470	84419032	98224712	95131774	84915672	98340230	62302836	85386185	107454448	103383416	92844763	92568091	83026694	100456489	82035497	96862965	97358617	95101650	90823107	109371322	112218214	83133558	118929056	97173895	100106129	97208278	109291599	102911965	107192221	89690180	94434146	89756104	92276229	102591321	94331687	102167614	75523761	87474942	97089661	95101650	94067592	106584891	101350419	101270182	94435012	111899759	109600399	105648930	92231603	77627181	97159027	79694778	85928725	68595346	64408849	95101650	94949806
C34:3 PC plasmalogen	486093	462106	280310	281776	387292	388546	498077	710254	812134	946063	784159	750553	514248	448817	325368	250896	404868	333785	436378	346179	422041	562426	405085	346800	317711	399649	486093	460211	530409	704449	398997	384810	377961	453438	418987	518669	432697	366246	571510	604095	370640	384670	361313	438509	554762	325134	472093	500679	486093	505179	523194	467755	480163	448321	528813	505589	469329	474798	444358	399705	279735	318370	404513	380969	486093	501245
C36:5 PC plasmalogen	12062264	12281517	6951798	6920615	8529993	8202888	16326118	14549402	22279418	25183058	24526617	20370878	17485765	16651296	9651921	6549813	9645159	6954198	9261275	8596311	7802930	6802386	8627226	7203331	6930836	7889102	12062264	12138481	10054994	17512911	8704204	7833509	10764503	9503819	9843274	9377496	8652314	6932219	21483321	13958510	11504302	8368904	5574418	11008557	15709731	8978710	11939493	17829361	12062264	11295623	10010213	8014096	9539776	9833257	11035245	10043537	10588132	10327458	8721086	8044344	7271532	7471992	8314065	8528899	12062264	11764375
C36:3 PE plasmalogen	1624654	1556441	578585	563123	4636409	4649968	2900615	972304	2387627	1320869	1956757	3547500	1727019	933293	849066	485129	3384955	1165134	613738	970238	1476929	2032618	2021461	2019456	794142	2340695	1624654	1666467	812247	1020162	762498	746943	758295	1693485	1476835	1705800	7180388	1450715	1615378	1256832	789136	1593626	967310	1299428	874549	1864045	1370803	1304973	1624654	1613520	1253928	2326540	2406132	1306800	639142	895727	1792093	5003531	1187375	1710219	627412	581068	4740224	4794017	1624654	1622985
C38:7 PC plasmalogen	919586	938739	471224	472349	736980	721817	1027080	810333	1752439	1722094	1524310	1342507	1038433	946333	552801	510384	857143	458366	1049841	1030625	683046	2759723	792152	1167171	574937	653018	919586	886498	685375	1244588	508473	466755	654479	783754	1006031	1515138	738625	595443	1274459	1516342	902433	451625	433218	563719	863756	438368	1109754	950033	919586	859262	797890	568490	691845	766250	800292	709574	846913	1012499	1166337	542078	455887	510310	719466	708507	919586	870457
C38:6 PC plasmalogen	3918978	3954182	1853576	1867745	2298112	2349029	5147260	4367754	9351755	10508488	9478319	7152817	6009148	5287810	2543834	1802330	3342527	1881780	3330591	4345262	2948863	3148954	3813565	2340942	2182714	3166225	3918978	3853603	2791790	6038468	2184665	1929220	3095164	3054183	3828110	3054212	3044923	2213618	7406565	4846587	5492014	2065275	1360133	2824206	5040756	2057480	3512936	5469778	3918978	3740989	2986045	2101553	2982494	3481663	3606139	3066256	3572626	3273467	2850757	2187243	1862197	1999636	2321249	2320087	3918978	3787105
C34:2 PE	2534809	2568514	1857158	1819494	1550322	1529017	2284305	2244049	2415823	1793815	1680521	1933005	2180635	1946087	2539520	1535609	2155760	3329938	2735592	2788899	2427824	2380039	2771585	2460096	2460037	2447027	2534809	2413773	3085218	2456285	1738775	3783503	2479579	2948975	2461110	3012716	2528894	2638035	2305543	2215545	3070260	2564028	3250973	2229955	2590227	2048033	2088453	2220552	2534809	2389332	2624709	3005992	2406197	2216603	3581182	2978367	2748023	2955459	1905043	2272677	2049286	1989237	1573872	1648649	2534809	2606631
C34:0 PE	1482409	1403603	813092	823649	1310867	1307914	1853589	1211073	2811638	1857514	2017448	2572000	1497279	1720377	882853	525677	1803571	800101	1321791	3280351	1624137	1142161	2968424	823521	772721	2206302	1482409	1545306	1006570	2190249	680753	862083	849742	1189008	1368668	1369331	1439475	877559	1842938	1513598	4349928	941640	597937	996386	1334809	633392	1080602	1591286	1482409	1520468	1224455	943065	1327318	1405929	1240393	1283160	1527026	1911295	947318	799700	975979	988393	1375573	1374513	1482409	1422080
C36:4 PE	2570425	2571040	1885746	1846909	1459313	1425427	2355278	2214175	2756911	2511960	2469450	2410718	2518726	2597249	2451749	1799407	2239920	2787311	2799470	3747435	2897160	2350631	3333418	2296807	2549184	2646058	2570425	2553418	2570535	2906850	1783929	2930241	2269564	2685972	2675445	2742313	2234986	2565599	3035122	2544511	5311723	2320457	2611317	2226784	2857754	2129484	2267734	2772263	2570425	2567668	2617185	2470869	2324455	2390758	3297486	2832569	2900416	2511725	1962682	2119988	2090861	2000128	1463603	1517739	2570425	2674568
C36:2 PE	5564182	5634547	5256029	5163537	4403249	4192630	5351744	6494766	5371972	5067586	4729170	4966823	5078993	4950737	6120234	4286176	4794952	6205314	6348723	5489394	5678025	5834621	5832536	5147765	5661922	5436306	5564182	5474628	6729441	5856150	4746398	7529938	6176900	6058778	5526160	6676322	5863847	6198170	5187685	5487073	5291038	5787603	6687892	5671327	5954749	4573570	5449133	5451929	5564182	5646495	6294724	6135920	5438921	5369151	6958693	6508886	5657609	6068631	4719723	5390353	5472004	5443708	4136216	4291314	5564182	5715244
C38:6 PE	837497	796359	625195	609046	567051	575838	751143	656131	944310	644006	705700	858624	684204	689674	687065	548191	841786	804224	1072353	1125500	1032412	1783847	1016248	1102155	885052	898387	837497	853929	810927	953487	563400	793447	655508	912516	993879	1196648	942595	953191	809223	872469	1360350	726971	735623	641598	750896	599564	806709	696951	837497	853785	909782	786581	795616	838534	1027230	920789	1014585	1067877	831265	706723	673311	636331	599823	619437	837497	840997
C38:4 PE	12253695	11677882	9668212	9325163	6888702	7042554	13703235	13388762	15838290	18955503	20734416	16838493	16865236	17611888	12525971	8319143	9192195	8068558	9040337	15102432	10856900	8291393	13810302	8136512	8505636	10631008	12253695	12822696	10581775	18892960	11438142	10049710	12849697	9269943	9309494	9948173	8125117	8887055	21055527	15654570	23407716	9288936	8346785	12338956	16548378	10628628	13395936	19153104	12253695	12285533	9315956	8196980	8632836	9155915	10519058	10133622	10128667	9503944	7796150	7533527	9931800	9793704	7273558	7196731	12253695	11933442
C40:6 PE	789667	759789	542879	517916	607536	636702	763177	571437	882690	630933	674926	850340	660132	626149	522615	454854	822530	536815	888252	1168607	920683	2833820	1048642	1169272	667382	866506	789667	805508	640849	820218	532317	592867	565517	752831	774103	1319067	886545	715547	683471	1018097	1514987	537606	593522	554327	586959	497854	806561	628298	789667	775145	753229	659602	717806	661304	757628	732632	790654	1102095	885481	572018	542812	533375	645433	631036	789667	737795
C34:3 PE plasmalogen	508527	507707	312822	308672	653054	628959	727985	601405	678109	561728	592935	726271	554257	394711	427345	266024	654458	434536	416593	433511	455987	503394	538689	461505	403839	528726	508527	484156	531621	552922	374962	506406	455749	511480	435225	525129	950365	463838	516436	476765	436215	480863	429060	475359	464123	468976	460057	486917	508527	505214	496301	584222	562658	469269	440843	459427	494523	848750	421951	507064	324861	323966	623727	634614	508527	526287
C34:2 PE plasmalogen	1624051	1630295	780762	758058	2686845	2533556	2368615	1652134	2097245	2578797	2843642	2697353	2133427	2256734	1436123	1072488	2077062	1054443	935049	1242153	1166329	1376478	1493248	1464137	912544	1558536	1624051	1614511	1239965	2381009	1496074	1041917	1575192	1138097	1151455	1263090	3028011	1076385	2552316	2117228	1904331	1252665	775602	1410162	1740598	1797515	1769951	2646174	1624051	1643158	1205556	1628937	1553657	1229675	808776	1003358	1321957	2873334	1001335	1281641	810305	795183	2462997	2555868	1624051	1695154
C36:5 PE plasmalogen	11414691	11118053	8354358	7981245	8281191	8536050	13062981	12273536	13459695	14030139	13638564	12938557	14312432	12886752	11143180	7709845	10997728	10571859	10594470	12604594	10338174	8190515	12132983	9492951	10811581	10474704	11414691	11937699	11560982	14133342	9119704	12159756	11228039	11505633	10775529	11442790	10677523	10353319	15662816	11879570	13754444	10691769	10389810	11392407	13462082	9874778	10839534	13847918	11414691	11301019	12292776	11608215	11415709	11822715	12686020	12757482	12998040	11869460	9467425	10447860	8389773	8331453	8802859	8603195	11414691	10908617
C38:7 PE plasmalogen	1949944	1977983	1361594	1284225	1457982	1511082	2076136	1767639	2490198	2173961	2179064	2176004	2065525	1830753	1468555	1199210	1920787	1538685	2138560	2624168	1923822	4438335	2354711	2426430	1710315	1970793	1949944	1999196	1841971	2466888	1338574	1724254	1608423	1903723	2022381	2508504	2056217	1809209	2239895	2284912	2860195	1420833	1416410	1519579	1770955	1326918	1911894	1926767	1949944	1888586	1980883	1759059	1828824	1757551	1910819	1966690	2122926	2261653	1855775	1617487	1333297	1288266	1522149	1469103	1949944	1832830
C38:6 PE plasmalogen	6926248	6779307	4564536	4360700	4910050	5064632	8492867	7543366	9898170	10746501	10965402	9717896	10248911	8677455	5663169	4458732	6152903	4702964	5539672	7072982	6574633	5367456	7451988	5282664	4886172	6368794	6926248	7218167	6163796	10118350	5343034	5621403	6292788	6316263	6234389	6343077	6768571	5059581	11119857	7735915	9317827	5229365	4338117	6457718	8685664	5437929	6376637	9878625	6926248	6712968	5957820	5769896	6107277	5998164	6662985	6365943	6523781	7141489	4804811	4899219	4636187	4497275	5245075	5202304	6926248	6691800
C38:5 PE plasmalogen	11836566	11607081	9650621	9089501	11604546	11960100	14873781	12704856	16370418	16038528	15826976	16931461	13574797	13111664	9975767	7414100	11869049	8545107	9314492	12866488	12317806	8973185	14432521	9305309	8816956	11909662	11836566	12281031	10846937	14788922	9694678	9363536	9999573	11889603	11345910	12019516	11836119	9855023	15009745	13022495	15843128	9981854	7342507	11139823	12762071	8951640	11159904	13968568	11836566	11525148	11946595	10601061	12201249	11919858	12445420	12396345	13043364	13705398	10108349	9646623	9680496	9353063	12134733	12025320	11836566	11447819
C40:7 PE plasmalogen	1708299	1645771	1219258	1162173	1654554	1699646	1956546	1417804	2145385	1650384	1626996	1988616	1507748	1410835	1198572	992135	1879541	1241839	1618160	2397850	1913732	3829116	2314079	1978855	1325473	1850565	1708299	1778085	1451562	1793209	1115267	1313423	1165611	1710446	1810879	2306858	2071396	1468464	1698520	2061284	2767866	1296143	1049350	1311557	1368829	1138087	1636185	1409311	1708299	1670571	1698440	1476858	1655603	1600608	1671813	1712087	1873041	2435438	1811997	1377055	1247641	1253845	1789563	1769841	1708299	1643637
C36:2 PS plasmalogen	10042	6371	21512	21802	5065	5467	14767	10591	32850	13715	22986	26519	15316	8241	5608	846	18282	3083	9406	25444	12311	7376	15710	5640	1889	10187	10042	8580	729	11121	1788	590	1095	2367	7867	12382	11418	7401	7901	6067	25425	4388	291	3292	8532	437	6602	7574	10042	6429	7519	2542	8448	1614	9612	9566	1519	8549	3489	5307	25522	28030	8932	13326	10042	7733
C14:0 SM	10899	13873	93555	92471	84672	78916	53240	52657	84431	102993	89493	67911	51682	47056	5550	548	4039	nan	8174	7927	nan	5220	8776	nan	1334	8248	10899	5078	5889	28233	2312	4045	10648	1262	1940	7966	4393	6942	24043	27223	67799	4225	1339	5632	19790	9672	7908	46734	10899	12391	8558	1867	5776	625	14503	13093	2819	6406	nan	2526	49123	52684	41482	35788	10899	12311
C16:1 SM	1745095	1704717	1378626	1388004	1781668	1782233	2240639	2187211	2259283	1933980	1492619	2099214	2110528	1738331	1552659	710404	1609213	1791954	1299264	1870028	1474137	1341142	1658169	1197697	1802413	1491280	1745095	1628408	2256948	2074832	940039	2578249	1619021	1767439	1396320	1972327	2185399	1740711	2383240	2041482	1939357	1917486	2013706	1770298	2482889	1425931	1651739	2132233	1745095	1762861	2226236	2171422	1835573	1791790	2405005	2066154	2658042	2279482	1091584	1530809	1644831	1655762	2058820	2068304	1745095	1781550
C16:0 SM	27594880	26982757	20070108	20332501	25634726	25875749	37508531	32449277	34861024	41579651	35249558	39969764	32097990	34465214	25021859	12651698	25766616	23255582	19331326	25352532	25911175	21129327	26730014	17227063	23043094	22588835	27594880	26210671	27449696	40570875	16721730	30203585	24783092	28779842	24669278	27608819	27787236	24799203	42592903	37740817	32689050	25793348	22732262	25197049	37805860	21773511	26946706	38518427	27594880	28706899	35568971	30843931	27398273	31587311	34155985	32364754	39011569	36758166	22527670	21670643	23892724	23958189	29552990	29009279	27594880	28407969
C18:1 SM	919237	878741	541666	551933	924069	934784	1381456	1096544	1412571	1066276	1065190	1415740	1202015	960974	822126	434726	913503	728805	822544	1046833	864136	800647	1038985	777045	736379	922657	919237	892625	892067	1142924	559029	976563	775597	929266	856121	1230564	1255819	774897	1259463	1138420	965768	714773	728738	810667	1049629	662943	888157	1115064	919237	924828	976436	975561	952266	901165	1045028	1011167	1178401	1372283	666240	732753	623135	646113	1039985	1025778	919237	923050
C18:0 SM	4343225	4257548	3296606	3340996	4896901	5041347	6163748	4479374	4791268	4684523	5175865	5778546	4392148	4648067	3965712	2418046	4528212	3239689	4802464	4549949	4741441	6474309	4999156	3601878	3042164	4065025	4343225	4227125	3409574	5135343	3094087	3939382	3698186	4769716	4357799	6482657	5082017	3892233	4737551	6402591	4017559	3327518	2834631	3516237	4397743	3354087	4308231	4715872	4343225	4279856	4842029	4162900	4189187	4935623	4511498	5075439	5374405	6868247	4181372	3280874	3532110	3654009	5234846	5355473	4343225	4313754
C20:0 SM	981391	935636	708678	730279	923840	912656	1252288	1005991	1073738	1024373	1132773	1175101	1004301	1004207	842264	543845	996464	899784	1517919	977522	1097717	1164677	1218529	802478	760891	897264	981391	951808	750575	994821	657352	872479	840641	940726	886609	1541443	1213432	980846	931037	1303790	894313	624206	599506	652444	816616	744713	840919	885081	981391	926625	1057306	965520	858192	1061852	1056264	1119925	1154804	1379151	804261	788594	765943	782833	921028	1002347	981391	981822
C22:1 SM	1815857	1738916	1146239	1171831	1313302	1282180	2464191	2205061	2729379	2670047	2826539	2830111	2312305	2221159	1556858	866737	1541782	1595452	2402613	1756868	1606645	1349175	1909432	1289100	1414996	1631461	1815857	1731514	1784998	3082936	1240724	2001550	1866081	1550658	1421095	2290761	2216647	1407901	2672290	2206845	2077895	1260947	1360429	1397544	2241675	1195673	1677892	2383329	1815857	1763261	1593562	1634211	1383035	1434885	1806779	1629249	1844234	2020554	910923	1245295	1302168	1287872	1257747	1284227	1815857	1768672
C22:0 SM	1316282	1287916	1241538	1256631	1200513	1198196	1631171	1499538	1383664	1677022	1938154	1774277	1421261	1743727	1292203	906435	1159224	1263950	1957107	1052366	1189166	1559653	1265769	933978	1001626	1031843	1316282	1272866	1124385	1696015	1065422	1381599	1389053	1097098	1011996	1682181	1450166	1184922	1466946	1924085	1165097	945303	874294	959823	1273805	1086211	1187760	1566343	1316282	1246642	1263601	1238698	1006242	1256659	1277366	1319993	1288631	1628967	887586	956759	1269990	1253189	1096551	1122123	1316282	1272464
sphingosine	280287	270656	138297	138337	234260	231523	363925	266274	547514	650129	508568	451924	354130	362018	169461	96018	258326	122900	155557	662327	336673	148876	507999	160603	137025	310753	280287	256761	170069	372003	145170	141179	191953	179723	180791	198467	213513	207017	437799	312642	812594	129911	108525	200129	275536	143814	191309	361119	280287	276518	213406	205133	221692	196043	228249	216695	220261	317572	202706	177221	156825	160793	254343	255095	280287	278090
phytosphingosine	10916	9574	5063	5678	12236	11210	12635	9216	21373	15242	11317	12091	10024	10967	4289	1788	8729	1962	4612	25943	11382	5839	20885	4650	3776	10282	10916	10284	3546	7573	2469	4042	5913	7417	5443	6217	6825	7432	8528	12159	46449	4790	5400	6832	9296	3712	5454	8771	10916	11282	6442	8983	8721	7436	8565	7732	9439	13184	7525	6926	6355	6754	11789	11529	10916	10800
sphinganine	55501	54127	28628	28717	80799	80402	71748	63142	94453	123309	94027	88629	73180	92579	40778	22947	41098	30547	63327	65266	61277	25097	78823	36795	26493	54761	55501	56301	32192	76422	32076	39614	45035	40368	29009	46136	38481	42925	96378	68347	106360	34858	31995	54817	70994	33425	45556	80461	55501	55320	41525	36507	42319	35910	56772	66898	39527	67007	38823	28521	33534	34059	90690	89645	55501	54667
C16:0 Ceramide (d18:1)	3117526	3292943	3672562	3712346	3289801	3229408	3473548	2514627	2127059	2899842	2698406	2312511	2776483	2876933	3522994	1998086	2795284	4242101	3457585	3646897	3095499	2835927	2895271	2549997	3013877	2091778	3117526	3056650	2469838	1987799	1848825	3085062	2517349	3557679	2719840	3140296	2839052	3291230	2557852	3053483	2042067	2785915	2997127	2778024	2979424	2120285	2544261	2867717	3117526	3065784	3532704	3398509	3413402	2930068	3944156	3873766	3327411	3801893	2891959	3385508	3731747	3971805	3018230	3000984	3117526	3169463
C24:1 ceramide (d18:1)	2537602	2611336	4410908	4092093	3603553	3846234	2981890	2441625	1764837	2967265	3295967	2646253	2692420	2484698	2647100	2059475	2109303	2643859	2941918	2944404	2090450	2599969	2460047	1985889	1944762	2021847	2537602	2407295	2083782	1819809	1827358	2471161	2419973	2321900	1834491	2217977	2218920	2186149	2138635	2470709	2851172	2237504	2569234	2617188	2913260	2423618	2484833	2685693	2537602	2125253	2063177	2061879	1920987	1858749	2613764	2071071	1813062	2756294	2320701	2498573	4853725	5114633	3613477	3415185	2537602	2960754
C34:1 DAG	128439	118037	272847	275205	231283	251553	200937	223754	111983	123039	89631	96114	181240	98854	169486	153574	82381	154244	101068	97824	82860	53327	97868	95948	81567	76883	128439	121306	182896	163403	189824	230205	214018	114074	76483	85560	138257	93502	200362	227776	186141	178060	241182	244209	196482	151321	182762	248959	128439	129204	113755	171702	154726	97290	235389	182703	106636	154963	100270	97991	298723	343243	215269	216631	128439	146477
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	formula	mz	neutral_mass	refmet_name	rt
phenylalanine-d8	C9H3D8NO2	174.1354	173.1292	phenylalanine-d8 [iSTD]	6.72
valine-d8	C5H3D8NO2	126.1366	125.1292	valine-d8 [iSTD]	7.42
1-methyladenosine	C11H15N5O4	282.1189	281.1124	1-Methyladenosine	7.69
1-methylhistamine	C6H11N3	126.1027	125.0953	1-Methylhistamine	9.64
1-methylnicotinamide	C7H9N2O	137.0706	137.0715	1-Methyl nicotinamide	8.24
21-deoxycortisol	C21H30O4	347.2204	346.2144	21-Deoxycortisol	2.03
2-aminoisobutyrate	C4H9NO2	104.0706	103.0633	Aminoisobutyric acid	7.64
2'-deoxycytidine	C9H13N3O4	228.0965	227.0906	Deoxycytidine	6.01
3-methylhistidine	C7H11N3O2	170.0915	169.0851	3-Methylhistidine	9.83
4-aminohippurate	C9H10N2O3	195.0751	194.0691	4-Aminohippuric acid	2.38
4-guanidinobutanoate	C5H11N3O2	146.0918	145.0851	4-Guanidinobutanoic acid	7.23
4-pyridoxate	C8H9NO4	184.0593	183.0532	4-Pyridoxic acid	4.22
5-methylcytidine	C10H15N3O5	258.1078	257.1012	5-Methylcytidine	6.03
5-methylcytosine	C5H7N3O	126.0662	125.0589	5-Methylcytosine	6.12
7-methylguanine	C6H7N5O	166.0715	165.0651	7-Methylguanine	5.78
acetylcholine	C7H16NO2	146.1171	146.1181	Acetylcholine	7.8
acisoga	C9H16N2O2	185.1272	184.121178	Acisoga	5.67
adenosine	C10H13N5O4	268.1034	267.0968	Adenosine	5.03
ADMA	C8H18N4O2	203.149	202.143	Dimethylarginine	9.75
ala-ala	C6H12N2O3	161.0913	160.084793	Ala-Ala	8.06
alanine	C3H7NO2	90.055	89.0477	Alanine	7.78
allantoin	C4H6N4O3	159.0505	158.044	Allantoin	3.61
alpha-glycerophosphocholine	C8H20NO6P	258.1095	257.1028	sn-Glycero-3-phosphocholine	10.4
anserine	C10H16N4O3	241.1284	240.1222	Anserine	10.46
arachidoyl ethanolamide	C22H45NO2	356.351	355.345	Eicosanoyl-EA	2
arginine	C6H14N4O2	175.1179	174.1117	Arginine	9.12
asparagine	C4H8N2O3	133.0606	132.0535	Asparagine	7.89
aspartate	C4H7NO4	134.0446	133.0375	Aspartic acid	7.93
beta-alanine	C3H7NO2	90.055	89.0477	beta-Alanine	7.97
beta-guanidinopropionate	C4H9N3O2	132.0766	131.0695	3-Guanidinopropanoic acid	7.45
betaine	C5H11NO2	118.0864	117.079	Betaine	8.97
biliverdin	C33H34N4O6	583.2531	582.2478	Biliverdin	1.98
biopterin	C9H11N5O3	238.0923	237.0862	Biopterin	5.14
biotin	C10H16N2O3S	245.0947	244.0882	Biotin	3.91
butyrobetaine	C7H15NO2	146.117	145.1103	3-Dehydroxycarnitine	8.76
carnitine	C7H15NO3	162.1116	161.1052	Carnitine	8.8
C2 carnitine	C9H17NO4	204.1217	203.1158	CAR(2:0)	8.66
C3 carnitine	C10H19NO4	218.1375	217.1314	CAR(3:0)	8.31
C3-DC carnitine	C10H17NO6	248.1119	247.1056	CAR(DC3:0)	9.4
C3-DC-CH3 carnitine	C11H19NO6	262.128	261.1212	CAR(DC3:0(2Me))	8.53
C4 carnitine	C11H21NO4	232.1532	231.1471	CAR(4:0)	7.99
C4-OH carnitine	C11H21NO5	248.1484	247.142	CAR(4:0(OH))	8.84
C5 carnitine	C12H23NO4	246.1691	245.1627	CAR(5:0)	7.77
C5:1 carnitine	C12H21NO4	244.1535	243.1471	CAR(5:1)	7.85
C6 carnitine	C13H25NO4	260.185	259.1784	CAR(6:0)	7.54
C7 carnitine	C14H27NO4	274.2007	273.194	CAR(7:0)	7.43
C8 carnitine	C15H29NO4	288.2161	287.2097	CAR(8:0)	7.32
C10 carnitine	C17H33NO4	316.2471	315.241	CAR(10:0)	7.12
C12 carnitine	C19H37NO4	344.2783	343.2723	CAR(12:0)	6.93
C12:1 carnitine	C19H35NO4	342.2626	341.2566	CAR(12:1)	6.95
C14 carnitine	C21H41NO4	372.3094	371.3036	CAR(14:0)	6.77
C14:1 carnitine	C21H39NO4	370.2939	369.2879	CAR(14:1)	6.77
C14:2 carnitine	C21H37NO4	368.2782	367.2723	CAR(14:2)	6.83
C16 carnitine	C23H45NO4	400.3407	399.3349	CAR(16:0)	6.65
C16-OH carnitine	C23H45NO5	416.3357	415.3298	CAR(16:0(OH))	7.09
C18 carnitine	C25H49NO4	428.3721	427.3662	CAR(18:0)	6.54
C18:1 carnitine	C25H47NO4	426.3564	425.3505	CAR(18:1)	6.57
C18:1-OH carnitine	C25H47NO5	442.3514	441.3454	CAR(18:1(OH))	7.01
C18:2 carnitine	C25H45NO4	424.3407	423.3349	CAR(18:2)	6.62
C20 carnitine	C27H53NO4	456.4036	455.3975	CAR(20:0)	6.45
C20:4 carnitine	C31H54NO4	448.3407	447.3349	CAR(20:4)	6.52
carnosine	C9H14N4O3	227.1126	226.1066	Carnosine	9.74
cellobiose	C12H22O11	343.122	342.1162	Maltose	6.43
C-glycosyltryptophan	C17H22N2O7	367.1486	366.1427	C-Glycosyltryptophan	7.07
choline	C5H14NO	104.107	104.1075	Choline	8.29
citrulline	C6H13N3O3	176.1019	175.0957	Citrulline	8.32
cotinine N-oxide	C10H12N2O2	193.0958	192.0899	Cotinine N-oxide	6.72
creatine	C4H9N3O2	132.0766	131.0695	Creatine	8.29
creatinine	C4H7N3O	114.0664	113.0589	Creatinine	6.49
cyclohexylamine	C6H13N	100.1121	99.1048	Cyclohexylamine	6.44
cystine	C6H12N2O4S2	241.03	240.023848	Cystine	9.02
cytidine	C9H13N3O5	244.092	243.0855	Cytidine	5.86
dimethylglycine	C4H9NO2	104.0707	103.0633	Dimethylglycine	8.52
ectoine	C6H10N2O2	143.0811	142.0742	Ectoine	8.91
GABA	C4H9NO2	104.0706	103.0633	gamma-Aminobutyric acid	7.51
glutamate	C5H9NO4	148.0599	147.0532	Glutamic acid	7.55
glutamine	C5H10N2O3	147.0759	146.0691	Glutamine	8
glutathione reduced	C10H17N3O6S	308.0901	307.0838	Glutathione	7.81
glycine	C2H5NO2	76.0393	75.032	Glycine	7.89
glycocholate	C26H43NO6	466.3152	465.309	Glycocholic acid	5.24
guanidinoacetate	C3H7N3O2	118.0613	117.0538	Guanidoacetic acid	7.83
guanosine	C10H13N5O5	284.0982	283.0917	Guanosine	5.26
hippurate	C9H9NO3	180.0644	179.0582	Hippuric acid	2.58
histamine	C5H9N3	112.087	111.0796	Histamine	9.2
histidine	C6H9N3O2	156.0761	155.0695	Histidine	9.34
hydroxyproline	C5H9NO3	132.0654	131.0582	Hydroxyproline	7.86
hypotaurine	C2H7NO2S	110.0272	109.0198	Hypotaurine	7.97
imidazole propionate	C6H8N2O2	141.0654	140.058578	Imidazolepropionic acid	7.42
imidazoleacetate	C5H6N2O2	127.0503	126.0429	Imidazoleacetic acid	8.06
inosine	C10H12N4O5	269.0873	268.0808	Inosine	4.82
isoleucine	C6H13NO2	132.1017	131.0946	Isoleucine	7.1
kynurenate	C10H7NO3	190.0486	189.0426	Kynurenic acid	5.22
L-alpha-glutamyl-L-Lysine	C11H21N3O5	276.1547	275.148122	Glu-Lys	9.66
leucine	C6H13NO2	132.1017	131.0946	Leucine	6.97
linoleoyl ethanolamide	C20H37NO2	324.2886	323.2824	Linoleoyl-EA	2.01
lysine	C6H14N2O2	147.1123	146.1055	Lysine	9.36
methionine	C5H11NO2S	150.0577	149.0511	Methionine	7.03
methionine sulfoxide	C5H11NO3S	166.0524	165.046	Methionine sulfoxide	8.63
methylguanidine	C2H7N3	74.0712	73.064	Methylguanidine	6.8
methylimidazoleacetate	C6H8N2O2	141.0655	140.0586	Methylimidazoleacetic acid	8.84
methylthioadenosine	C11H15N5O3S	298.0959	297.0896	5'-Methylthioadenosine	4.25
N1-acetylspermidine	C9H21N3O	188.1745	187.1685	N1-Acetylspermidine	9.83
N1-methyl-2-pyridone-5-carboxamide	C7H8N2O2	153.0652	152.0586	N1-Methyl-2-pyridone-5-carboxamide	4.33
N4-acetylcytidine	C11H15N3O6	286.1024	285.0961	N4-Acetylcytidine	4.28
N6,N6,N6-trimethyllysine	C9H20N2O2	189.1585	188.1525	N-6-Trimethyllysine	11.23
N6,N6-dimethyllysine	C8H18N2O2	175.1431	174.136828	N(6),N(6)-Dimethyl-lysine	10.25
N6-acetyllysine	C8H16N2O3	189.1221	188.1161	N6-Acetyllysine	8.36
N6-methyllysine	C7H16N2O2	161.1278	160.1212	N(6)-Methyllysine	9.67
N-acetylaspartate	C6H9NO5	176.0543	175.0481	N-Acetylaspartic acid	4.32
N-acetylhistamine	C7H11N3O	154.0968	153.0902	N-Acetylhistamine	7.74
N-acetylhistidine	C8H11N3O3	198.0835	197.08	N-Acetylhistidine	8.33
N-acetylleucine	C8H15NO3	174.1115	173.1052	N-Acetylleucine	2.9
N-acetylornithine	C7H14N2O3	175.1067	174.1004	N-Acetylornithine	8.38
N-acetylputrescine	C6H14N2O	131.1178	130.1106	N-Acetylputrescine	7.93
N-acetylserotonin	C12H14N2O2	219.1116	218.1055	N-Acetylserotonin	2.59
N-alpha-acetylarginine	C8H16N4O3	217.1283	216.1222	N-Acetylarginine	8.14
N-carbamoyl-beta-alanine	C4H8N2O3	133.0606	132.0535	Ureidopropionic acid	4.12
niacinamide	C6H6N2O	123.0555	122.048	Niacinamide	3.85
nicotinate	C6H5NO2	124.0394	123.032	Nicotinic acid	3.71
N-lauroylglycine	C14H27NO3	258.2058	257.199094	N-Lauroylglycine	2.41
N-methylproline	C6H11NO2	130.0861	129.078979	N-Methyl-proline	8.63
NMMA	C7H16N4O2	189.1333	188.1273	Targinine	9.35
ornithine	C5H12N2O2	133.097	132.0899	Ornithine	9.26
oxypurinol	C5H4N4O2	153.04	152.0334	Oxypurinol	3.77
pantothenate	C9H17NO5	220.1167	219.1107	Pantothenic acid	3.12
pantothenol	C9H19NO4	206.1374	205.1314	Pantothenol	3.9
phenylacetylglycine	C10H11NO3	194.0799	193.0739	Phenylacetylglycine	2.69
phenylalanine	C9H11NO2	166.0853	165.079	Phenylalanine	6.71
phosphocholine	C5H14NO4P	184.0721	183.066	Choline phosphate	10.95
pipecolate	C6H11NO2	130.0861	129.079	Pipecolic acid	7.98
proline	C5H9NO2	116.0708	115.0633	Proline	8.1
proline-betaine	C7H13NO2	144.1014	143.0946	Proline betaine	9.26
putrescine	C4H12N2	89.1073	88.1	Putrescine	9.39
pyridoxine	C8H11NO3	170.0802	169.0739	Pyridoxine	6.19
S-adenosylmethionine	C15H23N6O5S	399.1432	399.1451	S-Adenosylmethionine	10.15
SDMA	C8H18N4O2	203.149	202.143	Symmetric dimethyl-arginine	9.64
serine	C3H7NO3	106.05	105.0426	Serine	7.64
serotonin	C10H12N2O	177.1012	176.095	Serotonin	6.28
S-methyl-L-cysteine-S-oxide	C4H9NO3S	152.038	151.030316	S-Methylcysteine S-oxide	8.64
taurine	C2H7NO3S	126.022	125.0147	Taurine	6.04
thiamine	C12H17N4OS	265.1112	265.1123	Thiamine	9.76
threonine	C4H9NO3	120.0658	119.0582	Threonine	7.58
trigonelline	C7H7NO2	138.0546	137.0477	Trigonelline	8.87
trimethylamine-N-oxide	C3H9NO	76.0756	75.0684	Trimethylamine N-oxide	8.1
tryptophan	C11H12N2O2	205.0958	204.0899	Tryptophan	6.5
tyrosine	C9H11NO3	182.08	181.0739	Tyrosine	6.8
urate	C5H4N4O3	169.0346	168.0283	Uric acid	4.27
urocanate	C6H6N2O2	139.0498	138.0429	Urocanic acid	4.63
valine	C5H11NO2	118.0864	117.079	Valine	7.41
vitamin A	C20H30O	269.2257	286.2297	Retinol	1.59
xanthine	C5H4N4O2	153.0401	152.0334	Xanthine	3.72
xanthosine	C10H12N4O6	285.0823	284.0757	Xanthosine	4.31
C14:0 LPC	C22H46NO7P	468.3073	467.3012	LPC(14:0)	7.88
C16:1 LPC	C24H48NO7P	494.3232	493.3168	LPC(16:1)	7.8
C16:0 LPC	C24H50NO7P	496.3389	495.3325	LPC(0:0/16:0)	7.73
C18:3 LPC	C26H48NO7P	518.321	517.3168	LPC(18:3)	7.76
C18:2 LPC	C26H50NO7P	520.3391	519.3325	LPC(0:0/18:2)	7.73
C18:1 LPC	C26H52NO7P	522.3549	521.3481	LPC(18:1)	7.67
C18:0 LPC	C26H54NO7P	524.3704	523.3638	LPC(18:0)	7.62
C20:5 LPC	C28H48NO7P	542.3213	541.3168	LPC(20:5)	7.73
C20:4 LPC A	C28H50NO7P	544.3394	543.3325	LPC(20:4)_hp_a	7.65
C20:4 LPC B	C28H50NO7P	544.3394	543.3325	LPC(20:4)_hp_b	7.54
C20:3 LPC	C28H52NO7P	546.3522	545.3481	LPC(20:3)	7.58
C20:1 LPC	C28H56NO7P	550.3864	549.3794	LPC(20:1)	7.57
C24:0 LPC	C32H66NO7P	608.4635	607.4577	LPC(24:0)	7.33
C16:1 LPC plasmalogen	C24H50NO6P	480.3436	479.3376	LPC(P-16:0)/LPC(O-16:1)	7.58
C18:1 LPC plasmalogen A	C26H54NO6P	508.3753	507.3689	LPC(P-18:0)/LPC(O-18:1)_hp_a	7.78
C18:1 LPC plasmalogen B	C26H54NO6P	508.3754	507.3689	LPC(P-18:0)/LPC(O-18:1)_hp_b	7.47
C16:0 LPE	C21H44NO7P	454.2917	453.2855	LPE(16:0)	6.26
C18:3 LPE	C23H42NO7P	476.2736	475.2699	LPE(18:3)	6.26
C18:2 LPE	C23H44NO7P	478.292	477.2855	LPE(18:2)	6.25
C18:1 LPE	C23H46NO7P	480.3076	479.3012	LPE(18:1)	6.22
C18:0 LPE A	C23H48NO7P	482.3232	481.3168	LPE(18:0)_hp_a	6.19
C18:0 LPE B	C23H48NO7P	482.3232	481.3168	LPE(18:0)_hp_b	7.8
C20:4 LPE	C25H44NO7P	502.292	501.2855	LPE(20:4)	6.12
C20:0 LPE	C25H52NO7P	510.3546	509.3481	LPE(20:0)	7.68
C22:6 LPE	C27H44NO7P	526.2926	525.2855	LPE(22:6)	6.1
C30:0 PC	C38H76NO8P	706.5335	705.5309	PC(30:0)	6.69
C32:2 PC	C40H76NO8P	730.5341	729.5309	PC(32:2)	6.65
C34:3 PC	C42H78NO8P	756.5454	755.5465	PC(34:3)	6.65
C36:2 PC	C44H84NO8P	786.5942	785.5935	PC(36:2)	6.56
C34:3 PC plasmalogen	C42H80NO7P	742.5704	741.5672	PC(P-34:2)/PC(O-34:3)	6.56
C36:5 PC plasmalogen	C44H80NO7P	766.5682	765.5672	PC(P-36:4)/PC(O-36:5)	6.48
C36:3 PE plasmalogen	C41H78NO7P	728.5546	727.5516	PE(P-36:2)/PE(O-36:3)	5.4
C38:7 PC plasmalogen	C46H80NO7P	790.5683	789.5672	PC(P-38:6)/PC(O-38:7)	6.45
C38:6 PC plasmalogen	C46H82NO7P	792.5844	791.5829	PC(P-38:5)/PC(O-38:6)	6.44
C34:2 PE	C39H74NO8P	716.5181	715.5152	PE(34:2)	5.49
C34:0 PE	C39H78NO8P	720.5494	719.5465	PE(34:0)	6.67
C36:4 PE	C41H74NO8P	740.5184	739.5152	PE(36:4)	5.42
C36:2 PE	C41H78NO8P	744.5496	743.5465	PE(36:2)	5.45
C38:6 PE	C43H74NO8P	764.516	763.5152	PE(38:6)	5.4
C38:4 PE	C43H78NO8P	768.5473	767.5465	PE(38:4)	5.38
C40:6 PE	C45H78NO8P	792.5476	791.5465	PE(40:6)	5.37
C34:3 PE plasmalogen	C39H74NO7P	700.5227	699.5203	PE(P-34:2)/PE(O-34:3)	5.44
C34:2 PE plasmalogen	C39H76NO7P	702.5385	701.5359	PE(P-34:1)/PE(O-34:2)	5.43
C36:5 PE plasmalogen	C41H74NO7P	724.5232	723.5203	PE(P-36:4)/PE(O-36:5)	5.37
C38:7 PE plasmalogen	C43H74NO7P	748.5209	747.5203	PE(P-38:6)/PE(O-38:7)	5.35
C38:6 PE plasmalogen	C43H76NO7P	750.5366	749.5359	PE(P-38:5)/PE(O-38:6)	5.34
C38:5 PE plasmalogen	C43H78NO7P	752.5518	751.5516	PE(P-38:4)/PE(O-38:5)	5.33
C40:7 PE plasmalogen	C45H78NO7P	776.5524	775.5516	PE(P-40:6)/PE(O-40:7)	5.31
C36:2 PS plasmalogen	C42H80NO9P	774.5588	773.5571	PS(P-36:1)/PS(O-36:2)	6.71
C14:0 SM	C37H75N2O6P	675.5382	674.5363	SM(d18:1/14:0)	7.26
C16:1 SM	C39H77N2O6P	701.5544	700.5519	SM(d18:1/16:1)	7.21
C16:0 SM	C39H79N2O6P	703.5696	702.5676	SM(d18:1/16:0)	7.2
C18:1 SM	C41H81N2O6P	729.5862	728.5832	SM(d18:1/18:1)	7.13
C18:0 SM	C41H83N2O6P	731.6017	730.5989	SM(d18:1/18:0)	7.12
C20:0 SM	C43H87N2O6P	759.6309	758.6302	SM(d18:1/20:0)	7.05
C22:1 SM	C45H89N2O6P	785.6471	784.6458	SM(d18:1/22:1)	7
C22:0 SM	C45H91N2O6P	787.6621	786.6615	SM(d18:1/22:0)	7
sphingosine	C18H37NO2	300.2887	299.2824	Sphingosine	5.78
phytosphingosine	C18H39NO3	318.2993	317.293	Phytosphingosine	5.89
sphinganine	C18H39NO2	302.3043	301.2981	Sphinganine	5.8
C16:0 Ceramide (d18:1)	C34H67NO3	538.519	537.5121	Cer(d18:1/16:0)	1.88
C24:1 ceramide (d18:1)	C42H83NO3	648.6257	649.6373	Cer(d18:0/24:1)	1.82
C34:1 DAG	C37H70O5	617.5102	594.5223	DG(34:1)	1.61
METABOLITES_END
#END