#METABOLOMICS WORKBENCH efahy_20230425_000064 DATATRACK_ID:3961 STUDY_ID:ST002642 ANALYSIS_ID:AN004314 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
ST:STUDY_TITLE                   	Gastrocnemius 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=0099m_MoTrPAC_PASS1B_HP-PREFA01.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFB01	Group:QC-Pooled | Timepoint:0 hour | Sex:-	raw_file=0099n_MoTrPAC_PASS1B_HP-PREFB01.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_Sed01	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0099o_MoTrPAC_PASS1B_HP-Sed01-GAS.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_Sed02	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0099p_MoTrPAC_PASS1B_HP-Sed02-GAS.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_IPE01	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0099q_MoTrPAC_PASS1B_HP-IPE01-GAS.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_IPE02	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0099r_MoTrPAC_PASS1B_HP-IPE02-GAS.raw
SUBJECT_SAMPLE_FACTORS           	BC49E4EF-E2FE-4269-BAF0-461F768BD95D	90217015508	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0100_MoTrPAC_PASS1B_HP-90217015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	0BD282C7-7832-4581-9089-08A32D557034	90218015508	Group:Training | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0101_MoTrPAC_PASS1B_HP-90218015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	955498F4-70A0-4D50-A2BA-619A8FED8FEF	90222015508	Group:Training | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0102_MoTrPAC_PASS1B_HP-90222015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	CFE06932-9314-4BCC-B2D9-73883D5FCDFB	90223015508	Group:Training | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0103_MoTrPAC_PASS1B_HP-90223015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	3719CB62-B551-49BE-94A0-E51DFE13D30D	90225015508	Group:Training | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0104_MoTrPAC_PASS1B_HP-90225015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	F65955CE-E49F-48C7-B861-02A2FDF6F9B8	90227015508	Group:Training | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0105_MoTrPAC_PASS1B_HP-90227015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	0559B193-BED3-4170-B045-10A2B6441CB6	90229015508	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0106_MoTrPAC_PASS1B_HP-90229015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	90CFE5A4-76FE-4458-A2B1-A66F0B60118E	90232015508	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0107_MoTrPAC_PASS1B_HP-90232015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	F0D83B29-8EFA-4CDE-B1AA-2358AC220ECF	90237015508	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0108_MoTrPAC_PASS1B_HP-90237015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	FCE9ABE6-B60B-4934-BAE5-56AF8B11ECEC	90239015508	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0109_MoTrPAC_PASS1B_HP-90239015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	1628FB23-6F66-47D4-8D82-63C87726F0FD	90245015508	Group:Control | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0110_MoTrPAC_PASS1B_HP-90245015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	69FD4884-786D-4F2A-97B1-6174FBD25D60	90248015508	Group:Control | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0111_MoTrPAC_PASS1B_HP-90248015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	0D5071F5-D166-4CF1-BE8B-EB4DF6E04C0E	90251015508	Group:Training | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0112_MoTrPAC_PASS1B_HP-90251015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	07AF7369-F082-4CA7-99D5-D973F4A162C9	90252015508	Group:Control | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0113_MoTrPAC_PASS1B_HP-90252015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	2479BEE5-2A38-4D09-B15B-B1715F561A9F	90254015508	Group:Training | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0114_MoTrPAC_PASS1B_HP-90254015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	0A4A7935-3AF4-463F-84E3-DCF07671509D	90258015508	Group:Training | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0115_MoTrPAC_PASS1B_HP-90258015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	04C84D7E-FC8C-422F-AE4B-CAFADB63407B	90259015508	Group:Training | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0116_MoTrPAC_PASS1B_HP-90259015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	F9BEE1FA-E2DB-4BE4-A79C-99D585D6FD17	90265015508	Group:Control | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0117_MoTrPAC_PASS1B_HP-90265015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	A77AC89A-1D9E-4516-9DA4-2BE99C8126EF	90266015508	Group:Control | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0118_MoTrPAC_PASS1B_HP-90266015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	2B969165-1A52-43AA-8FD9-39AFA62F094F	90267015508	Group:Training | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0119_MoTrPAC_PASS1B_HP-90267015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFA02	Group:QC-DriftCorrection | Timepoint:0 hour | Sex:-	raw_file=0119a_MoTrPAC_PASS1B_HP-PREFA02.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFB02	Group:QC-Pooled | Timepoint:0 hour | Sex:-	raw_file=0119b_MoTrPAC_PASS1B_HP-PREFB02.raw
SUBJECT_SAMPLE_FACTORS           	22D700B9-EDD0-4BC8-8155-EB9C39417F81	90280015508	Group:Training | Timepoint:4 weeks of training | Sex:Male	raw_file=0120_MoTrPAC_PASS1B_HP-90280015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	1CA4210C-3CE6-4A5A-996B-673EBDEB3B81	90281015508	Group:Training | Timepoint:4 weeks of training | Sex:Male	raw_file=0121_MoTrPAC_PASS1B_HP-90281015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	9F3E1040-D409-421E-B635-2572DC20ED89	90283015508	Group:Training | Timepoint:4 weeks of training | Sex:Male	raw_file=0122_MoTrPAC_PASS1B_HP-90283015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	569A9229-04E8-414A-A195-FE9E8F1B66AB	90289015508	Group:Training | Timepoint:4 weeks of training | Sex:Male	raw_file=0123_MoTrPAC_PASS1B_HP-90289015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	E4271AF1-899A-4A65-9D8D-BF18CEE3F1CF	90292015508	Group:Training | Timepoint:4 weeks of training | Sex:Male	raw_file=0124_MoTrPAC_PASS1B_HP-90292015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	2E37478F-525F-4E5E-A882-EE75FD0CFB29	90406015508	Group:Training | Timepoint:4 weeks of training | Sex:Female	raw_file=0125_MoTrPAC_PASS1B_HP-90406015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	A9CE3E3D-31A0-4443-8A7F-8FD831D79248	90410015508	Group:Training | Timepoint:4 weeks of training | Sex:Female	raw_file=0126_MoTrPAC_PASS1B_HP-90410015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	3D5BC47C-BB3D-45A2-8DB8-D7ADCD51997C	90412015508	Group:Training | Timepoint:4 weeks of training | Sex:Female	raw_file=0127_MoTrPAC_PASS1B_HP-90412015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	89D6F615-D17C-4EB9-88EB-A602940FF179	90416015508	Group:Training | Timepoint:4 weeks of training | Sex:Female	raw_file=0128_MoTrPAC_PASS1B_HP-90416015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	FE012DC0-AF32-4C70-A4D4-F042B8BC4EC6	90420015508	Group:Training | Timepoint:4 weeks of training | Sex:Female	raw_file=0129_MoTrPAC_PASS1B_HP-90420015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	6D680EA2-C62B-4A35-8B6E-2ED6A79CB017	90421015508	Group:Training | Timepoint:1 week of training or control time | Sex:Male	raw_file=0130_MoTrPAC_PASS1B_HP-90421015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	53F914B0-FD4F-4340-84A6-48341EAB3798	90422015508	Group:Training | Timepoint:1 week of training or control time | Sex:Male	raw_file=0131_MoTrPAC_PASS1B_HP-90422015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	D350D633-8D95-4783-99F2-BB8294D2EC32	90423015508	Group:Training | Timepoint:1 week of training or control time | Sex:Male	raw_file=0132_MoTrPAC_PASS1B_HP-90423015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	0DBFEB04-1B58-43CF-BAFD-9AA9915B67F6	90426015508	Group:Training | Timepoint:1 week of training or control time | Sex:Male	raw_file=0133_MoTrPAC_PASS1B_HP-90426015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	10E282EB-1DBA-406E-BD5D-81027083A01D	90430015508	Group:Training | Timepoint:1 week of training or control time | Sex:Male	raw_file=0134_MoTrPAC_PASS1B_HP-90430015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	4E974304-21EB-42E8-A729-A7FB6B406E64	90439015508	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=0135_MoTrPAC_PASS1B_HP-90439015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	6527EC12-E7EB-4F17-BF0A-0AC7CD1819A0	90441015508	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=0136_MoTrPAC_PASS1B_HP-90441015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	AEB1611A-F29E-43F8-B9F3-A2BC4F9EB504	90444015508	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=0137_MoTrPAC_PASS1B_HP-90444015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	FDA87A8D-3634-4C42-9A1A-0EA03B58BB01	90449015508	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=0138_MoTrPAC_PASS1B_HP-90449015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	CDCFA3F1-07ED-4737-A36D-15EFEC325AA5	90450015508	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=0139_MoTrPAC_PASS1B_HP-90450015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFA03	Group:QC-DriftCorrection | Timepoint:0 hour | Sex:-	raw_file=0139a_MoTrPAC_PASS1B_HP-PREFA03.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFB03	Group:QC-Pooled | Timepoint:0 hour | Sex:-	raw_file=0139b_MoTrPAC_PASS1B_HP-PREFB03.raw
SUBJECT_SAMPLE_FACTORS           	B73AB139-7210-4498-9CCF-E1DBE6EBA71C	90559015508	Group:Training | Timepoint:1 week of training or control time | Sex:Female	raw_file=0140_MoTrPAC_PASS1B_HP-90559015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	EA5C8932-9325-4DA5-96BB-50CD49CEDD10	90560015508	Group:Training | Timepoint:1 week of training or control time | Sex:Female	raw_file=0141_MoTrPAC_PASS1B_HP-90560015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	0645F621-878C-4C9B-84A6-58862BAA17D9	90564015508	Group:Training | Timepoint:1 week of training or control time | Sex:Female	raw_file=0142_MoTrPAC_PASS1B_HP-90564015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	68083256-8DAA-4185-B446-0CAF600474B5	90567015508	Group:Training | Timepoint:1 week of training or control time | Sex:Female	raw_file=0143_MoTrPAC_PASS1B_HP-90567015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	6A013AA1-4D1E-4B75-B691-6BA22D928E51	90571015508	Group:Training | Timepoint:1 week of training or control time | Sex:Female	raw_file=0144_MoTrPAC_PASS1B_HP-90571015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	B137E81D-A9DE-4E3A-8E2B-AD6C22920B7E	90576015508	Group:Training | Timepoint:2 weeks of training | Sex:Female	raw_file=0145_MoTrPAC_PASS1B_HP-90576015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	DC8B35E8-4AA8-4829-8569-F223D069620C	90578015508	Group:Training | Timepoint:2 weeks of training | Sex:Female	raw_file=0146_MoTrPAC_PASS1B_HP-90578015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	8904857C-2073-4BBA-AC7C-1EC239E5BFF7	90581015508	Group:Training | Timepoint:2 weeks of training | Sex:Female	raw_file=0147_MoTrPAC_PASS1B_HP-90581015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	1F9BD644-303F-43E7-94BE-FF6654306F5E	90585015508	Group:Training | Timepoint:2 weeks of training | Sex:Female	raw_file=0148_MoTrPAC_PASS1B_HP-90585015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	0409BED3-F9FE-4C06-9920-74F5E5CA04A3	90587015508	Group:Training | Timepoint:2 weeks of training | Sex:Female	raw_file=0149_MoTrPAC_PASS1B_HP-90587015508-GAS.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_Sed03	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0149a_MoTrPAC_PASS1B_HP-Sed03-GAS.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_Sed04	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0149b_MoTrPAC_PASS1B_HP-Sed04-GAS.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_IPE03	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0149c_MoTrPAC_PASS1B_HP-IPE03-GAS.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_IPE04	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0149d_MoTrPAC_PASS1B_HP-IPE04-GAS.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFA04	Group:QC-DriftCorrection | Timepoint:0 hour | Sex:-	raw_file=0149e_MoTrPAC_PASS1B_HP-PREFA04.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFB04	Group:QC-Pooled | Timepoint:0 hour | Sex:-	raw_file=0149f_MoTrPAC_PASS1B_HP-PREFB04.raw
#COLLECTION
CO:SAMPLE_TYPE                   	Gastrocnemius
#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               	ST002642_AN004314_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	90217015508	90218015508	90222015508	90223015508	90225015508	90227015508	90229015508	90232015508	90237015508	90239015508	90245015508	90248015508	90251015508	90252015508	90254015508	90258015508	90259015508	90265015508	90266015508	90267015508	QC_PREFA02	QC_PREFB02	90280015508	90281015508	90283015508	90289015508	90292015508	90406015508	90410015508	90412015508	90416015508	90420015508	90421015508	90422015508	90423015508	90426015508	90430015508	90439015508	90441015508	90444015508	90449015508	90450015508	QC_PREFA03	QC_PREFB03	90559015508	90560015508	90564015508	90567015508	90571015508	90576015508	90578015508	90581015508	90585015508	90587015508	QC_Sed03	QC_Sed04	QC_IPE03	QC_IPE04	QC_PREFA04	QC_PREFB04
phenylalanine-d8	938585	937514	962254	984908	969321	921865	936271	895880	963397	915961	942844	931967	920164	804376	949096	911648	931460	915501	935543	874044	933855	971649	919122	933080	882736	882245	938585	892293	891797	908778	886036	840506	898093	881214	858639	857949	883187	825004	944827	910489	917137	898395	913829	863066	1021085	932528	866382	866654	938585	941982	918828	927865	868220	882432	914109	1027515	922983	891949	882943	897001	955316	974735	909447	912918	938585	932074
valine-d8	482429	491318	534584	576083	561256	572006	510781	494369	503928	523668	521573	526505	506199	455750	495004	498961	502451	454487	494124	467525	484479	504838	489388	467892	482697	495272	482429	487739	502850	490975	473232	451791	487421	489040	489802	472225	481002	422853	482085	469269	461632	473515	454168	433683	511305	474738	447630	435046	482429	477903	454588	463739	459168	427365	465380	498041	454155	433553	486794	460801	543806	537417	521677	535080	482429	479026
1-methyladenosine	67761	66743	51847	51245	57420	55357	70212	52652	58620	72339	65640	71941	59642	62614	74610	59572	78198	74311	80127	81271	85330	74954	72523	74804	71565	55180	67761	72524	49440	57996	60890	53510	74558	84248	73664	79224	63327	60311	64479	56941	62372	57289	70951	55198	58711	65725	61258	63446	67761	69439	91257	67887	73615	75651	89761	86238	76800	72780	61254	84998	50912	51357	54392	54659	67761	67723
1-methylhistamine	1328	1468	700	604	728	705	1304	1142	1777	1180	1645	1609	1115	1004	1540	1176	2005	1301	1660	1018	1727	1126	1367	2693	1143	1229	1328	1440	1573	1570	1539	1789	2002	2370	1441	1644	1794	1506	825	962	1108	779	1176	950	1039	1098	975	1147	1328	1096	1131	945	795	1088	132	1366	1068	1927	1281	1744	614	554	763	452	1328	1704
1-methylnicotinamide	582756	581102	190940	192579	190100	192035	354798	657951	1041608	932316	932552	1103759	389934	444409	496639	377355	420368	397857	883243	415396	450378	866862	742129	431471	402782	772132	582756	582956	394138	750562	476836	467188	626669	696644	680468	786988	641258	524794	389702	347845	470855	432754	507037	439901	384546	452386	450639	512963	582756	562358	611049	411354	380965	511217	610233	693208	606118	589650	588539	638196	209274	203406	195428	201709	582756	592810
21-deoxycortisol	17847	19955	52633	48653	113127	111860	4683	14334	5056	14071	17241	27199	7156	6250	2599	17431	36006	22841	21213	308	26207	7794	9677	23331	20253	24946	17847	16884	13137	14834	nan	12601	41530	65149	14204	38263	17473	12279	79622	35064	46330	11874	48389	13115	19352	25412	29512	63710	17847	21896	7351	5921	13816	51435	29328	37930	17157	23107	40699	18669	75633	61602	140289	145257	17847	19441
2'-deoxycytidine	1358921	1346446	1033978	1040583	1008439	993323	1528250	1158414	1303405	1335918	1252335	1342796	1288634	1391753	1505712	1202398	1227169	1129642	1062619	1180191	1220215	1177248	1230579	1145992	1229184	1045811	1358921	1319782	1104783	1356583	1297026	1357370	1482024	1416930	1233031	1289460	991711	1046575	1469804	1426294	1469234	1325498	1647969	1446694	1414401	1498627	1462250	1499598	1358921	1370394	1407957	1341176	1130943	1364196	1466429	1341508	1332732	1374602	1113179	1311552	1047948	1035511	1040289	1053855	1358921	1384757
3-methylhistamine	27931	26125	23649	23720	24552	24552	27845	27169	23754	28683	24206	22918	24464	24040	29712	25294	24953	25045	25113	27143	29073	27333	27341	28027	23659	23872	27931	25925	20896	27179	23009	25574	30142	28530	22939	28631	18470	25237	39518	40395	36310	26495	35701	29521	39769	32974	37020	41517	27931	32297	35565	26505	29699	31653	34117	30769	31440	28185	21030	26020	24235	21869	23079	18238	27931	28035
3-methylhistidine	1047533	1024131	904896	877627	1100002	1055809	1299026	916025	821906	1098537	948524	979628	1059447	1027102	1600145	1178118	957773	940605	813186	814103	1023551	733314	828030	861784	815511	566219	1047533	1030869	943005	1074017	1203527	1115571	1273768	742295	692732	888372	574385	568807	1309397	1441430	1186955	992772	1402814	1210352	1244778	1124184	1217034	1237762	1047533	1042995	924771	854341	759548	879470	865692	759104	784991	872104	624359	875014	892712	872618	1142647	1180961	1047533	1030275
4-guanidinobutanoate	84975	87246	131942	134742	117107	114773	118286	75891	100547	130389	103324	177610	74440	57290	126017	105967	124687	91581	137845	77884	89262	106190	139830	104868	87001	92121	84975	84500	32483	54679	42340	56093	93489	88246	63388	75875	65811	44759	72479	70229	65811	49768	82108	51749	59222	67582	66512	69323	84975	83520	122150	75829	85999	115828	137440	85594	85290	61730	69079	71937	125713	123507	111191	114276	84975	84302
5-methylcytidine	365112	372771	279653	268660	305291	285999	383592	300190	319036	383611	338205	378556	331237	380755	389862	313609	348792	363866	325667	339217	376700	347925	333555	370751	350072	305889	365112	349736	297784	317245	316731	345729	382329	380327	336302	376990	300776	313898	369649	355760	345151	330315	433750	342824	358567	352254	366802	390295	365112	375444	354381	363195	309112	396760	377466	372210	369928	367529	304162	370880	275214	287878	304159	297831	365112	376602
5-methylcytosine	160528	155982	59409	56039	56964	56791	89523	71793	114838	146705	104907	128414	49203	67624	121379	70889	205692	179180	215982	188426	184798	231934	256275	252005	182617	157226	160528	154205	91979	107492	75400	98811	131206	220141	172429	249291	157776	185362	96174	65485	84713	70005	121806	63672	94014	84876	104460	72730	160528	155381	224237	192866	117263	234226	188773	192979	196597	201188	125800	174027	65658	66026	61115	60442	160528	148111
7-methylguanine	23003	21436	14716	14268	15916	13986	16703	10551	13420	15106	12034	13428	9460	9395	28565	19224	27018	26349	25676	26119	31070	24562	24856	26717	24269	17329	23003	21325	13791	19851	17698	17841	21695	26649	21374	25982	16635	17884	20928	18138	22440	19795	24920	17075	21082	20396	20954	26058	23003	23212	27070	25302	23680	34356	33540	29710	25934	26460	19343	26573	15325	15472	17592	18255	23003	20718
acetylcholine	148128	148766	88052	85247	47905	47815	75208	51459	338804	124000	72927	148965	40039	51118	203468	88865	216490	138459	141852	156396	184615	204370	73483	207844	98593	101262	148128	146324	148580	141103	181719	55456	137575	248003	211133	133229	253892	264182	93631	84527	102331	113888	137566	71264	53592	224497	122039	178985	148128	150873	217327	154211	85571	154858	216572	227332	227679	139054	114667	100617	85420	81691	47029	46456	148128	145344
acisoga	3104	2613	4142	4263	4747	5329	3098	1598	1552	2547	1549	1884	2521	2473	3400	2241	4195	3918	3950	4354	4469	2936	3102	3351	3728	2116	3104	3335	2104	2397	2370	2116	3071	4776	4183	4269	2692	1534	2601	1670	2053	1711	2098	2244	2518	2859	2312	3034	3104	2900	3815	3481	2778	4313	4962	3392	3996	4183	2912	3565	4519	4288	5432	4954	3104	2447
adenosine	3478195	3358122	3914914	3898101	2019604	1915211	1938552	2140842	3180689	1956827	853672	1650726	1704613	1091759	3615888	3727096	3464577	2919142	3118865	3391137	3233260	6413240	3685796	3211005	4331938	4598685	3478195	3382085	2254497	3663994	3708792	2543200	3438228	4449141	2138760	2656452	1209053	3553898	3573330	2490837	2751331	2293760	3114683	1573968	4113029	2838375	3360975	3588411	3478195	3604546	2526927	7451049	5345341	6682734	3400081	1952961	3041558	5496506	4201402	1881239	4167827	4347088	2010999	2048650	3478195	3223209
ADMA	35234356	35786570	23061470	22676492	24643282	24224023	34496558	24004538	27378601	33782933	30619945	33574545	28855304	28868495	32817492	24234273	39715711	37204828	39539434	34824474	41994183	40091270	49862315	40479345	35293933	29729958	35234356	35142862	23155698	26046529	25970530	26513329	33564138	42954386	38940176	48988092	32985972	34322100	26445274	28146544	29949818	24458699	31859348	29182308	29957388	28781949	28283380	28229591	35234356	35623384	48400165	37551308	30842284	49322451	45631251	41864470	39738531	41661280	33231833	39891613	21744542	22267873	23047415	23266388	35234356	33660087
ala-ala	11127	10296	5357	5530	7811	8960	5597	5252	4956	5974	5311	6314	5783	5465	9102	9502	8967	9862	8850	8763	8625	11244	14409	12872	15854	11654	11127	12124	15950	34234	11056	14297	10914	6355	6438	8083	6593	5272	9624	6818	9579	9708	10742	10239	13588	10887	12791	11673	11127	12214	14837	12785	17278	12921	18279	13656	32686	11522	10196	10331	5935	6064	8472	8442	11127	10071
alanine	974304	980616	705040	695432	486338	500029	1090382	777158	894911	1188661	1045435	1320802	1056002	976327	1116478	845911	860227	879731	906348	833353	860045	1288342	1265732	1373010	766057	873710	974304	988421	781425	961374	813865	936340	1085419	1024000	816022	1489646	869877	927056	951142	881187	1014267	765540	1205121	911074	998526	824286	1015674	924258	974304	1009824	1156973	935502	753877	1089299	1111829	980060	881696	878596	637243	848024	679258	673373	472512	504937	974304	965067
allantoin	103684	104429	75718	76399	83988	84107	103923	70371	115079	113350	89597	99423	72372	95989	122070	84503	107368	87363	98315	77927	112458	90170	111387	112481	101783	88776	103684	103602	82983	107939	88565	94487	105690	128004	106112	110877	83739	83075	92065	87327	104608	99902	110322	79967	81036	80381	106966	108991	103684	109759	105687	110795	96880	128493	105908	112897	108570	109184	82434	104666	75904	75013	82872	86993	103684	101249
alpha-glycerophosphocholine	12806432	12744301	13653049	13832393	13655449	13527795	9749475	13361894	23556401	15539847	19670283	26404841	6388446	7793545	13327967	10626503	10031830	9687263	14916292	8202495	7766110	13044400	13419681	10710577	8244259	13729134	12806432	12755971	13580031	12676824	11077481	11722299	16660485	14776068	14702397	13890787	18028416	13696657	9568111	8941032	10773781	10833878	12820362	11427792	12723258	16333241	8552323	12453839	12806432	12725082	13937771	13060059	7488489	14868162	8987872	13618161	12425207	10488853	12718818	11753848	13359349	13480142	13402796	13570629	12806432	12814944
anserine	236225822	235948526	205992811	211564709	220766361	222601363	267153097	226359771	232615902	275531292	263171540	267065626	248060864	290405667	266082099	232638536	214623617	232740266	207411783	226367004	229464572	227739315	240169059	258126485	223583692	185412408	236225822	235691611	194869834	244775012	228330901	242956294	261389467	231563666	207312559	245114463	187471466	218336769	243659255	237725970	229733809	221402620	264009651	231646671	241188096	231067851	245694891	250101266	236225822	232663871	217960903	208201685	188095657	209564916	218368369	206229996	208585641	219497128	183998806	225173240	210886130	208443728	218905244	220401462	236225822	236706520
arachidoyl ethanolamide	15876	10770	37553	38986	28087	24173	13416	7456	5276	16727	19049	19184	6221	1702	19007	15169	20259	10381	23504	nan	11040	17424	12026	12266	11365	17379	15876	11321	12648	21034	9260	14403	26454	23228	13100	10141	18634	5971	16399	19410	10154	23277	14410	2704	13802	16172	15012	13048	15876	15450	13727	15959	10206	14927	30659	19574	18395	3273	16642	22738	44967	45336	27691	29211	15876	14764
arginine	5080677	5060699	3569862	3609483	4760176	4796349	4704692	3840010	4852392	5830935	5403461	5883652	4237086	4287978	5713311	3969694	5377349	4626039	5137942	4308620	5296650	6353302	6680621	6416390	4546288	4065185	5080677	5298199	4110832	4884415	3731661	3712510	4395653	5337802	4947362	7085983	4757204	4731095	3462674	4358251	4093805	3547592	5682013	4125390	4297915	4088608	4571330	4628434	5080677	5099415	5675953	5039444	4176595	7107422	6022851	5913182	4441573	5691709	4937238	6156751	3349171	3370013	4302853	4429772	5080677	5008480
asparagine	307637	308514	201206	196558	223684	226326	342635	268879	297675	380535	359349	419243	293367	320244	362832	252975	260598	302937	299759	276799	294395	332358	355335	374716	305588	264668	307637	305646	227299	288777	245989	271550	335957	334737	297996	391654	323430	289642	260654	263667	265964	239689	347004	267856	318281	287944	283137	294139	307637	312569	324846	296162	261481	342358	305799	306124	316918	288300	259018	319125	194430	192664	216655	217427	307637	309866
aspartate	208519	207886	180233	177930	101901	99976	198468	214609	252263	263243	244083	263247	200576	224621	284200	214366	175492	171789	268692	170007	167789	176342	210785	144107	147119	149715	208519	203493	213423	192855	192385	222556	264240	281485	195752	209494	255263	128394	180546	152758	201583	219527	237786	181831	195721	247745	232212	207939	208519	209783	355317	166016	186921	170736	202168	213073	180149	189333	169260	168506	172436	169406	93428	95865	208519	205201
beta-alanine	53008931	50973031	35166361	35501488	35112568	36375652	59151339	35280440	41265555	54079741	40562737	48546671	50994269	57106189	66797962	36990945	57749845	55683017	38158096	50067382	57174299	49741079	45007393	61243122	49721264	41438184	53008931	57713649	32342480	44248211	38822788	47038458	66724444	61517953	48884104	62571777	41643428	35828585	51970987	42335869	53351955	46895299	65936419	50426463	49698555	58214891	49465966	50380435	53008931	50065260	59444908	52588917	52219350	71136942	61370250	72235993	62335930	54827626	37414948	57844106	28946135	28482998	27774828	28670924	53008931	49490601
beta-guanidinopropionate	435601	437632	612918	603917	267841	275332	519077	264922	321590	445200	404124	410779	341848	334521	550431	432854	574585	512448	486787	531137	580762	573784	630849	543529	480314	406671	435601	445260	234027	306936	289419	325830	380803	520877	394152	459187	371328	305348	336893	360510	311475	287310	375209	337929	359126	353561	340802	314553	435601	435271	587598	480145	461488	506169	650510	563514	494691	483628	430612	631466	686680	687458	254904	268353	435601	426145
betaine	23396653	23221454	18717317	18715718	16746142	16479628	24691124	18105187	23964734	23002113	23711106	25479833	18346045	19869983	23694848	17093625	23775027	23576777	23969392	22195931	20953827	30220796	33443885	28040368	21460198	24090978	23396653	23502282	14281728	18925836	16838823	18026584	22684786	29686738	23864708	31208382	21886109	24848015	18548572	19305314	21645528	16509865	22217110	19846455	21705674	23355606	20517198	21958043	23396653	23399529	24437954	27050817	19597252	27154207	27518618	21757661	25577934	26489262	21996435	21590880	18959701	18860525	16595879	16729053	23396653	23031585
biliverdin	1409772	1719894	710974	1057253	457578	527912	2667610	2658176	2791465	4123903	3839699	4622881	1642052	2332266	1557129	1233420	1149252	1056491	1461698	418871	1282515	1513631	1514927	1006288	440428	454933	1409772	1332337	165368	721960	643969	857077	509759	639335	354041	756400	1323053	931390	1185543	1766925	1653234	1345655	2107191	1461941	1652119	2281516	1561974	1415959	1409772	1381691	1403951	1058591	618737	1398769	817908	1158399	920220	1329141	1149039	1708520	42077	38157	52183	50169	1409772	1341746
butyrobetaine	2657410	2697126	2542990	2503987	2522536	2532018	2366170	2237226	2639582	2768828	2802124	3404912	1982932	2312169	2787735	2236169	2498003	2888662	2878015	3185457	2537568	3203758	3281610	3352188	2890255	2903911	2657410	2658764	1984430	2566681	1975708	2077174	2432780	3465900	2884179	3506722	2868849	2937210	2011514	1876983	2182997	1971064	2199580	1975631	2103424	2005663	2233558	2027812	2657410	2610769	3319099	2423269	2498797	2747261	3106976	3230243	3125092	2691025	2832704	3052950	2472073	2436054	2476905	2520349	2657410	2572206
carnitine	175539229	176205128	167286182	166953752	154889861	154242321	179568238	172079110	181597016	195881254	192580374	187844536	169871324	177167731	187075677	167145349	163808768	169733854	175450565	162875204	167553592	182421332	181025074	180764187	159807214	162912949	175539229	173762751	162356337	174585220	168067784	175401955	192341116	178529695	169488785	187251796	169937826	160562777	174852922	175717774	175550938	171429139	187591626	173893432	178196411	184389734	176463902	180688204	175539229	174911097	175198828	167309716	152266803	163519339	170265306	165055895	168688683	165931733	153923378	167052316	163162178	162108090	150893681	152506181	175539229	171921624
C2 carnitine	58481208	59011583	74990030	73584370	129628733	129973121	106371319	51096297	49502905	61418182	61441424	86858132	44166914	41762243	55864038	34371699	47987836	48498521	57084176	77782079	76752595	89312573	77354251	76452818	53261549	58567910	58481208	58402900	32354015	53718749	54302117	51081231	42947756	38320583	45776793	59656153	32655104	72795676	47618350	53431108	40452346	32670668	64095076	52382170	53716909	52026550	41971353	43124094	58481208	57719660	63614799	59606429	45642292	74364131	42104410	78631589	58206736	65051310	52097903	60115027	73212373	73474664	129206322	130947056	58481208	56874325
C3 carnitine	595395	610410	887864	909649	1387055	1438792	680419	565515	684827	623528	511936	815519	595737	475638	654597	462508	673570	580816	659061	504298	683850	893146	1010695	584931	640075	767696	595395	600525	362638	487183	560647	656995	497053	662466	486083	508968	438838	677345	461644	524101	507932	444874	543393	472331	475119	513890	457590	504300	595395	586984	513538	531404	533178	835916	573463	668487	493265	690298	465855	595393	901885	896048	1395907	1390099	595395	578994
C3-DC carnitine	221127	228518	175083	173865	165044	169070	287356	195370	234833	351785	322119	290664	206037	268281	294212	205820	155801	161429	202941	175734	181984	234152	221147	232862	142697	149227	221127	210307	181405	249569	201329	222564	286459	211439	170987	234215	166997	154260	214739	222574	220136	210908	301022	217584	246406	285765	230387	241028	221127	222586	222380	181339	122737	169252	174472	183975	172500	202027	157338	188995	169245	161660	150378	155300	221127	215507
C3-DC-CH3 carnitine	1063505	1073211	553203	559112	405624	398358	1278542	541133	1171410	1224008	1387931	1511227	834670	1281209	1989269	1200038	1049592	975603	1369719	976601	1045920	902164	568110	1285243	447563	425094	1063505	1036480	635283	730936	664381	642149	1305783	693591	890106	1282695	999836	415070	1352707	1389499	1809210	1041635	2468313	1101267	1149675	2063089	1425420	1279573	1063505	1043997	1373563	1038023	719322	951138	1241498	786261	1093267	1509111	729670	1571898	1102372	1078160	751833	750509	1063505	1028316
C4 carnitine	722618	712619	1157363	1144663	3915731	3916857	899271	518347	722459	739673	536206	574308	560149	606409	879193	516070	672381	728032	602731	758568	743733	564615	1320347	778662	789103	483363	722618	719627	391487	582907	537572	813540	561040	764356	604743	624225	601701	761015	707221	732847	651897	540268	972934	816059	837098	746377	454157	719846	722618	727159	803597	883744	555253	871084	663368	895204	760675	921381	528497	865586	1185933	1191210	3969477	4117461	722618	709064
C4-OH carnitine	839749	861326	1396081	1392299	2889997	2836996	1717285	1028914	727463	844709	718418	518515	839825	812915	675419	385164	848684	884600	1361700	1392548	2018079	559248	509811	343250	870049	660946	839749	867533	538271	503333	1164085	849523	819360	637646	771614	445652	517908	591568	959069	965653	474863	628988	780136	937867	620442	1036690	612434	787199	839749	844017	972923	734569	916935	1067122	773291	908325	886860	1397520	1032159	1060535	1340436	1377851	2819893	2831892	839749	836566
C5 carnitine	400792	401467	698489	702889	1544019	1554606	351501	312462	781214	470465	439210	531364	278655	339814	367116	335150	739407	468221	382838	325947	457018	317526	330064	505880	488039	259030	400792	400374	254890	324529	307120	320731	399014	500299	315192	356216	384405	267283	315294	375167	412394	352417	455496	325527	346367	401835	292824	384822	400792	406050	335212	323734	433571	540779	406190	517358	426514	390893	295869	550683	696959	679981	1529504	1537105	400792	398712
C5:1 carnitine	21412	22939	45549	45398	130576	127628	17648	15598	37808	25027	31685	34477	11877	14572	21185	16770	25280	23247	30751	27270	25324	29202	22861	35266	29862	26525	21412	20581	11820	18168	12385	14254	23223	22536	34194	20264	24811	14039	12037	14771	17533	13712	17848	12935	14145	19092	15874	13891	21412	22108	20000	11574	17322	29788	19603	24106	29957	23269	22651	40833	44968	45339	125969	127006	21412	22616
C6 carnitine	24013	24931	240591	242061	912160	933787	34514	25939	26132	37778	17037	27157	12810	15205	22379	21062	11389	16902	24667	31285	17926	23081	88170	22017	23916	13898	24013	24556	12410	17394	13082	41912	19247	30796	21031	14751	19437	34407	25695	20573	19225	15469	30668	24483	28851	31153	9453	23560	24013	21299	58379	26883	13938	16281	27754	44389	25270	31612	19618	22234	240685	237402	919820	947235	24013	24867
C7 carnitine	3335	3068	5347	5216	13897	14547	4556	3473	2930	4468	2219	2960	3423	nan	2963	2383	2811	1567	2969	1317	3052	2842	8744	3001	3743	4159	3335	3693	2203	3461	3041	3154	2570	3552	2931	2328	2695	1240	4123	3777	2778	2704	3459	4056	4222	3961	2342	4202	3335	3700	4395	4003	2478	3875	3675	4902	3871	3572	3264	3691	5595	5654	15836	16123	3335	3103
C8 carnitine	33555	35031	238094	249404	694077	703261	66991	40484	28248	61935	19719	41884	14435	15182	16116	18925	17909	13619	34363	40133	17483	39529	164697	30353	24441	8556	33555	30187	10539	19818	12598	50834	16789	40148	16830	17353	15900	51620	29263	20584	19772	17964	33322	27021	32372	29874	14709	27902	33555	34204	126553	40207	15466	17863	28952	93241	44108	35801	20237	22635	232085	229487	632690	623770	33555	33890
C10 carnitine	33614	30198	149172	148681	368122	364890	53717	44120	35805	55496	13895	30849	20121	13023	19299	18005	24346	17627	47306	59397	20655	39792	151383	37133	35430	15529	33614	33866	9919	21862	16970	58985	16019	39208	17494	17560	16317	55532	18716	18821	15812	15037	25205	34141	25740	27786	11521	27482	33614	33828	114453	50099	17123	20466	22718	82369	41356	32011	21112	21443	153593	154257	372355	369142	33614	31330
C10:2 carnitine	nan	nan	18728	20082	36840	37004	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	1866	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	16725	17916	32128	32546	nan	nan
C12 carnitine	78407	79972	286839	295988	613602	605122	106801	111543	110126	124502	46052	75460	57122	41863	47613	48701	77985	43101	125952	102029	55599	81196	348751	83490	79320	35896	78407	77598	30990	62175	46315	116001	51252	93456	49236	46800	44564	98776	50054	47646	41653	50839	65438	79701	68005	64873	36964	80117	78407	79424	201507	118302	34708	45461	50980	129379	79030	74273	46221	53450	304548	307188	604936	611246	78407	78576
C12:1 carnitine	19516	20549	85420	85110	309810	305218	36800	25877	19136	27598	6672	19564	8904	2886	10468	8373	13617	10036	31071	42202	12308	23988	92408	24765	20281	8887	19516	21371	3814	13355	8454	27264	10356	24219	9896	11789	11380	30051	12296	11218	9271	9205	14831	19114	17470	15421	5476	16197	19516	21737	76043	32236	11319	11133	14753	57119	31677	22491	14308	13365	83035	80434	291106	283674	19516	19381
C14 carnitine	227581	225509	845296	898387	1394712	1390211	289303	363414	376548	419397	151643	206638	167653	123815	143074	138290	187984	130556	457324	240732	165278	207468	1194173	266571	242640	94989	227581	232104	85220	211582	116655	415061	157584	320362	140824	140001	132444	261547	128718	129828	131869	143879	164592	283024	241326	203149	104463	233330	227581	225750	456161	291521	96274	116413	131871	298686	202866	190308	129872	150648	845824	863230	1372126	1372561	227581	220281
C14:1 carnitine	117953	117849	523469	550228	905193	910617	160035	175564	164998	189089	59983	88556	84786	60234	68124	62024	106617	66086	200445	153637	93090	99982	601311	129970	133492	45567	117953	116178	35557	78281	55040	206489	67092	160805	67829	59640	63307	141266	67806	73605	65371	68059	97257	133897	117520	102748	48567	117101	117953	119055	276331	188600	55760	65702	77418	218017	122500	119309	68773	73096	521523	530814	876154	891895	117953	112086
C14:2 carnitine	42977	45156	207599	205534	469981	477419	63545	80709	48276	76503	20036	36974	31630	18243	22925	20384	25906	21328	60660	49872	28203	37584	245297	41520	46094	16128	42977	40188	10874	35509	20250	73999	20917	56135	24243	19605	21398	46899	27643	24491	23341	21051	32589	52185	47326	37253	17166	41487	42977	44451	98784	58803	18614	22554	25565	88145	47398	45672	28158	26955	201648	201427	440330	443372	42977	40101
C16 carnitine	894307	888352	1965506	2020623	3555333	3548616	1042253	1603238	877279	1493703	628709	674781	738464	678732	663401	687295	585624	583523	1200867	761923	849483	633781	3358737	828801	954477	422835	894307	903750	496304	948519	540841	1780007	675371	1177018	595550	537786	580578	709492	631401	611973	678238	662115	711351	1243223	1083194	916293	537143	1118515	894307	899229	1436631	979393	480217	523168	550757	1010402	679591	813949	556371	603702	2013056	1980017	3380083	3564699	894307	880824
C16-OH carnitine	29526	25868	57150	54032	211525	210745	48915	65486	20568	47250	15861	30490	13994	6776	16163	11686	11611	17652	45192	30025	21319	39546	155930	26692	25699	16908	29526	27975	6218	31405	9281	48945	14903	33824	15868	13000	15847	30282	17143	17752	26937	20930	21797	57555	43425	36715	9454	34018	29526	31254	80816	32594	13433	13653	17080	58577	26784	37772	19132	21308	56186	52849	203725	204421	29526	25990
C18 carnitine	142533	140370	358914	338265	1007261	1023107	160007	302107	149798	197742	74653	93159	96695	69558	93770	105978	109963	83108	207362	115382	122955	102507	723366	106134	184621	82384	142533	147650	99269	151738	94733	311493	85123	224890	114593	75216	119509	156456	87027	108763	94602	109784	83472	185925	163883	125576	78369	180668	142533	136323	217434	169113	88219	90075	91372	162192	107822	134904	110078	107116	377705	379636	994201	1016005	142533	124421
C18:1 carnitine	406971	403005	1428170	1488557	1996371	1994081	389570	977168	446245	687641	220905	208932	442153	337348	233553	315417	253973	216700	622670	287890	467132	198939	2147210	328527	601855	172560	406971	402356	215379	360687	205668	1037969	212203	574195	278577	190666	233354	322158	212189	271178	254515	247894	249787	636257	533560	377685	211756	512264	406971	412640	516045	405300	228828	187813	235805	432125	247371	394452	280601	237189	1492421	1502164	2054951	2047248	406971	404199
C18:1-OH carnitine	36964	40746	62070	61056	237498	238192	72224	92670	31090	70583	25781	39066	19313	13872	21219	13279	13470	25564	49968	40915	29862	40952	196310	36293	37974	18609	36964	34605	6332	28929	14276	47429	16221	43714	20100	16784	17790	34179	24346	18327	26839	18971	29934	64239	47804	37679	8834	41116	36964	37815	70561	39349	17504	18733	21861	62376	30172	61014	23347	27374	57297	54841	220165	216212	36964	33973
C18:2 carnitine	333038	320693	1346467	1297759	2273114	2319612	367300	852186	260010	629127	186770	212514	395034	269701	217101	250180	163710	165094	509703	206642	376583	175703	1983913	301358	458489	140097	333038	358258	144481	405715	175603	858639	183412	496298	228213	166695	174402	265875	188874	203190	213992	187759	177890	574195	459553	295669	176354	413855	333038	336515	394004	306727	137259	153648	184167	305748	193877	296548	215783	181389	1377692	1361806	2257419	2368419	333038	334144
C20:4 carnitine	25523	26581	233024	234230	329330	320975	10819	72302	159370	41961	4104	749	9569	6732	2571	7830	31881	7127	45669	6495	16720	3843	307368	19553	56821	5666	25523	29297	8219	28989	18433	97721	8570	50424	11170	3935	9865	48961	2735	15938	14844	10123	10733	54975	42408	38977	6326	34890	25523	28376	22056	48703	7349	3788	9617	35325	26399	15311	29284	8776	413498	423121	557666	548231	25523	40205
cadaverine	4297	4351	485	397	497	319	4712	5344	23251	3022	3392	1124	656	19756	354	10944	280	1681	383	15196	380	4825	1552	2100	20243	10412	4297	4403	17627	14424	13473	11031	11821	9042	10519	3589	264	160	133	91	239	119	49	241	48	152	287	171	4297	4503	248	105	172	123	181	77	155	45	124	186	77	107	86	125	4297	4330
carnosine	57821090	59146419	41252024	40480619	43010110	42522168	61166322	44814293	40794532	52545849	51614385	52912920	55443097	65919610	63428134	52429353	57683343	63398793	49480970	59594291	64115584	57275041	55071022	64642118	55453445	45179529	57821090	57291975	41712216	53105872	48889994	55732577	64901328	62900263	56936502	70738704	52947136	52472970	61117774	51003226	59007231	56643692	65768830	53789830	51389675	54069892	55844966	59061698	57821090	57746164	59943742	60099138	51399162	59939391	59411016	63482381	63219127	64063288	49465159	63130964	39634456	39431137	41636363	41285102	57821090	56653242
choline	3242656	3236361	1943684	1957374	1610343	1631325	4640214	2985374	5031096	3938492	4633517	3956095	3484921	4584109	3699744	3541969	2403872	2770159	3483173	1814017	1757203	3007916	2422655	2245526	1781289	2408458	3242656	3290491	2250372	2373975	2639311	2744445	4853782	4821614	3943247	3115634	3808965	2173461	3079225	3286748	3565434	4687587	3381588	3578719	3025422	3371927	3375561	2904065	3242656	3245075	3201771	2331875	2245577	3085178	3194868	3512878	3383741	2676110	3498392	3388633	1891232	1950326	1647797	1649576	3242656	3200997
citrulline	641628	640131	238560	231833	254589	253734	582270	438365	482547	507765	534685	672857	511705	575303	620818	506369	857106	703564	604947	611846	713524	593870	560923	874039	667776	606360	641628	631527	397638	531934	477604	427683	634116	674080	769945	885070	814817	568120	500333	541266	601056	492411	608497	460199	536019	543058	594687	549299	641628	651641	704497	713785	643139	850064	837119	576158	826520	796845	702900	820095	249888	256287	251642	263247	641628	678756
cotinine N-oxide	239024	224470	103034	139967	98094	101036	192413	111328	214182	189223	152748	166952	183433	110480	316836	236250	547772	292349	287692	305183	377948	245047	167178	428531	273175	244836	239024	234043	355033	207526	166564	134081	163899	543243	401673	323730	264539	152264	169911	96964	205862	157731	347435	195087	254309	261729	212835	209499	239024	224976	257182	234321	188404	210627	6150	312861	281813	286765	199888	349285	194478	183181	105634	159781	239024	164775
creatine	106878820	107298484	132418411	133021557	128869485	128902054	107572811	95343887	94737786	112006140	100483690	109834443	95424170	98211015	102772390	89487512	100906059	104938008	109202676	112637500	114367313	134599359	156851589	118821381	125088558	111711764	106878820	106917278	86230451	101284675	91266338	120878536	101529992	113842195	100666225	120214097	92797603	120655979	98596413	94105952	93617838	85312156	102459997	95413291	103167627	96823836	89211346	97283458	106878820	107359085	114950089	99893147	92883776	116020340	104239808	110755991	105310890	105652591	90486966	105896992	134401553	134320696	129562991	131961277	106878820	105202644
creatinine	5364994	5423197	5054301	5284022	5412368	5660659	5976044	5591271	5323026	5908118	5853663	6113922	6807012	7306750	5095536	4531644	4650433	4896671	4356010	4429094	5195949	4893057	4739325	5102099	5875968	5425433	5364994	5645352	5359673	5332524	5245488	5220041	5447749	5621776	5835898	7103249	5697804	6059888	4880256	4572061	4640262	4429363	4593134	4819134	5383000	4487752	4825377	4759822	5364994	5394483	5705359	5417119	5498405	5287436	6264929	6101727	7062744	5238434	4587767	4783034	4133915	4116974	4669892	4690150	5364994	5514658
cyclohexylamine	205604	201225	1031	975	858	781	141768	218442	207580	139275	245215	152235	118670	372095	151983	215674	90538	615254	123532	1029232	205216	161512	208487	255785	343274	432708	205604	199358	297396	198752	331371	341726	346306	213871	149774	328560	49219	675864	51446	59506	96424	61651	88372	109807	139173	55424	58888	36995	205604	205717	34320	59127	180309	74113	117342	37155	39973	58920	60346	45349	2394	2757	2530	2338	205604	203148
cytidine	303827	278290	174506	169566	65956	62462	249546	152638	225292	216872	177941	176447	134914	172013	394321	275257	328131	251063	358152	405181	337586	246836	244672	189802	258681	208691	303827	277872	155304	222671	247787	217689	339287	358566	261400	215324	246490	172020	302988	276241	285642	293935	366195	344339	172165	338693	259665	335284	303827	301768	390261	189643	266308	330292	365275	429566	310308	330357	249932	329636	208746	212728	81630	83383	303827	301012
dimethylglycine	95612	95054	45388	46789	49192	48436	109099	59205	98587	98265	92506	101425	72843	97555	127079	100477	125990	99326	97418	97983	107639	84881	72305	124162	83634	58547	95612	92854	58297	81819	66844	70786	99503	94096	83317	85770	63729	61017	97456	98201	96187	84933	120951	99244	96007	99721	101477	106933	95612	93240	111270	83435	91266	108622	121527	101219	104301	131483	96108	116237	66596	65211	66633	65174	95612	93315
ectoine	74017	75543	80475	83677	84684	83202	64315	42507	48465	79367	59723	74319	56330	38907	65244	41701	55313	55857	66488	47362	48843	59653	80881	62131	46511	48153	74017	74632	16522	34653	43992	47530	79365	53113	39573	60439	42482	36522	55548	73485	55014	47784	73574	54661	54089	50776	54785	62278	74017	78325	180016	177198	124150	202280	208930	138251	152121	125566	103159	119140	83326	81537	80196	82244	74017	73723
GABA	2049628	2267191	1183396	1003733	1006940	925509	856614	876255	740515	599540	481819	422156	864506	759926	525214	744944	5835242	2738526	3327640	4877041	7444788	752623	558088	628186	3613394	652851	2049628	1874473	1045663	392260	1414883	1114626	830567	1793066	2342601	978115	1566000	1133734	861783	909285	1047391	826388	862700	1797006	459963	1874752	751257	1028729	2049628	2393757	6479410	3423988	4696783	5408386	4564603	7986036	4009607	6078733	3339319	5367680	991475	1222665	945787	894046	2049628	2472087
glutamate	366704	368243	650828	662302	404131	407699	393539	521371	457369	356896	412232	395000	338528	368673	403874	375181	358324	331041	474651	426594	417136	357643	360216	358249	501520	477828	366704	366408	560447	382622	483364	415275	359320	363139	425616	328638	480382	439409	339630	353803	278780	407411	305028	335905	358842	443197	304239	346074	366704	367969	294480	364100	430120	353168	251558	370589	341707	282913	552731	355133	578797	575018	353888	349393	366704	373944
glutamine	13728025	13174129	8641400	8581043	8373645	8337476	16196672	11144999	11326297	14821494	13277413	15226036	12849340	14885247	15277818	11892116	13868538	13584127	12168338	12324193	12920389	12913904	15494587	14404620	13794433	11060392	13728025	13511912	9516661	11616176	12179039	12876418	14992072	13930005	12721262	15619070	12293541	11793892	13264584	13468204	12766491	11213294	16593833	13434722	14527286	13916150	12878379	14935403	13728025	13833956	14793288	14078597	10629743	15057625	14194226	12203102	13872076	13369958	10939405	13613908	8666332	8686832	8265465	8566696	13728025	13490385
glutathione reduced	591959	583591	728550	730346	706367	706036	617801	317271	343765	350995	331631	403567	355274	399495	1139869	894644	1008521	1114734	977396	1487898	1172875	1009596	980050	1358908	1197369	571277	591959	530017	475460	292316	346373	440879	1003989	740895	1012919	974928	371588	682266	2214519	513176	901698	826653	738121	226512	420901	174224	246857	89473	591959	525686	2513308	750047	2499430	1168942	2958853	1206633	1831442	768781	1650606	2663341	19972942	19418806	21218107	20501719	591959	489026
glycine	428977	435220	330826	328836	463280	471508	463149	306227	266464	345266	298300	388672	459767	425636	466972	327156	432294	476093	391042	428878	480999	423594	459300	524519	509495	338180	428977	423354	261606	304858	319745	365100	411788	432040	419035	618296	390842	441184	413466	427197	430639	318728	443720	385021	420070	305993	421541	405382	428977	434879	553517	515210	519113	516101	621396	419000	520126	488945	302940	489403	322624	324204	447846	453999	428977	421975
guanidinoacetate	1077841	1038939	830785	825641	1161691	1229626	1234199	1161035	1399318	1624436	1300635	1545446	1119459	822075	1457677	830887	1310990	770149	913076	696400	987968	848192	1504623	1291825	1109944	862691	1077841	1083470	838056	1058986	1056552	995029	1476743	1179779	792817	1256892	783924	653720	1074781	1208453	1074461	892209	1276980	1126782	1091657	1077021	1108560	1502260	1077841	1143606	1202351	1092048	719692	1228640	1285749	1012247	929923	873794	671296	721256	741743	737125	1101630	1114966	1077841	989750
guanosine	47557	45205	51527	51703	34668	34225	35662	33515	54499	57466	46933	49071	26579	33092	50643	39307	49067	35409	62115	46327	45984	61187	33290	40640	27999	38112	47557	46137	34887	42095	42421	37457	58806	80680	35219	43832	49539	39427	44207	35414	37029	40706	59260	40266	42958	46977	44187	50756	47557	49187	48930	51419	41037	58059	43284	51268	47801	49456	50006	37998	57954	57966	37863	39000	47557	44912
hippurate	1385797	1498213	1911460	1800565	2727754	2687039	1330279	1511367	2075263	1973195	1289565	1699307	1438982	1077917	2790226	1194139	1540368	1499114	1510095	540600	1763084	2095194	2182180	2331335	2158285	1419953	1385797	1473308	572805	852977	354000	1235542	578677	1179228	2169000	994429	1050055	1522543	803871	533656	567579	752578	1093366	856578	1079115	962747	1764865	1231239	1385797	1386684	785089	1546526	911081	2136577	1435457	1849927	1498362	1004307	1318049	1841269	1769339	1872018	2687543	2585597	1385797	1378547
histamine	4195871	4262250	2511032	2544139	2344374	2304197	4144295	3410007	4264961	4216706	4057350	4297686	3803486	3857771	4236545	3591137	5591862	3900530	4485229	3692443	5143134	3893616	4414689	5839270	3996805	3490046	4195871	4175632	3266770	3488699	3269716	3272044	4346879	6120269	4601252	5245264	4303104	4042923	3491411	3168619	3341271	3779304	4816469	4014932	4043028	4037208	3932782	3971373	4195871	4173812	4351132	4778109	3620616	4427288	259940	4668844	4195587	4807712	3387860	4464868	2555039	2553130	2332710	2379176	4195871	4108545
histidine	1086618	1133228	876507	985459	1301158	1360124	1663232	1435490	1327745	1855017	1665810	1919907	1760516	1916079	981343	932905	991181	962249	886414	991225	931445	1186239	1252311	1095275	1037293	856484	1086618	1109285	830879	937868	816376	864192	1048445	1053873	1083350	1413362	1073844	979646	1027324	983041	996555	891800	1153166	1011233	1101877	914092	1077092	1004135	1086618	1111928	1213188	1199206	1048175	1305794	1573948	1057692	1162897	1076475	922597	1059299	712887	715311	851509	858500	1086618	1023207
homoarginine	52131	53466	26963	26743	40059	40452	47593	32165	37934	52911	43090	57393	29892	24912	46513	24981	102714	53893	40938	28744	78239	55892	55729	62550	55755	37860	52131	54883	25625	40398	29351	27550	36630	47236	46391	57087	36804	31356	28734	45489	46710	25042	46572	34132	37651	29334	35899	32094	52131	53474	71270	58883	47061	157795	149641	91025	60976	93361	83958	79531	24147	21929	32158	35657	52131	51697
hydroxyproline	461857	464833	311226	304167	408490	406251	694337	357220	375078	469874	469507	597477	613660	586966	684476	441396	554299	453634	336251	364178	415764	389609	477974	493693	408773	291394	461857	455208	439349	588278	403307	517180	561242	407500	355502	486608	289850	287489	545085	534778	523890	437365	519219	432904	471976	385938	479686	504847	461857	467041	446237	398587	389858	485026	498734	367810	430874	356165	293807	427897	297171	291823	387998	394716	461857	463109
hypotaurine	102119	100353	95240	96907	98984	97938	108093	53508	53653	87783	90243	91017	111236	103737	157309	108225	93758	122636	111613	128117	115647	116720	125611	147992	102114	71443	102119	103052	46315	63574	72678	80263	95833	102390	102140	121623	96187	87319	83868	75757	84788	80264	116715	81460	81391	95928	76931	85254	102119	98618	152051	96710	112314	122580	125691	130226	117792	107802	82298	113033	70754	68679	78306	80610	102119	97420
imidazole propionate	113685	113474	115091	114665	124076	128744	237497	88607	93442	133511	99678	188190	125562	165229	146115	120880	103861	61647	100862	146770	101653	108709	116483	120528	86184	63971	113685	115872	122170	230283	99281	137827	190128	155193	46241	112841	35634	36604	134682	188034	98784	82052	153792	121990	139840	140106	108005	150521	113685	114992	64703	63500	96714	93058	127333	54363	80475	64294	76332	41488	117692	118378	123845	129072	113685	109683
imidazoleacetate	13775	13411	15755	16342	10774	10182	18276	10691	13014	16371	12687	19364	15957	14759	19246	14759	16270	11087	15651	12647	13506	12899	15460	16950	15195	8760	13775	13948	9959	12452	11930	13695	17105	26997	9988	12376	9750	9839	13015	13914	12177	13847	15869	12461	10470	11691	13357	13395	13775	13753	10632	16002	11688	13606	9693	10146	11011	9361	9692	10225	16611	15523	10796	11200	13775	13597
inosine	1150743	1171509	3124607	3040591	2469527	2394283	1116908	1314233	1610186	2014364	554267	686132	868408	960671	1729081	727286	1011481	746974	1082998	556144	1074536	1086599	3028935	843027	1218007	845360	1150743	1105095	572804	973875	991510	2027018	781231	3480759	585692	1029999	582623	963428	756682	785348	884878	907637	1105515	949020	836816	801622	793172	924272	1150743	1119368	741938	1309750	997790	1232716	775201	975136	769458	1018697	869070	550296	3186036	3189907	2514533	2621386	1150743	1119873
isoleucine	186513775	187216846	143345623	145843666	133833534	134814022	213418777	147277822	180859484	225048654	237561811	259356086	157954718	206197829	220466035	140199149	154706739	159996202	224658517	240956940	242934021	235052442	223016224	218676248	203385894	145646189	186513775	192400831	123298978	162239594	133054434	185840784	208874680	246400644	170767387	222401472	187891279	161717202	160340972	143802773	140421141	173173429	185974010	158324978	155812801	162744188	142885026	152874586	186513775	189800734	220315941	155629800	195507773	203756187	187350113	191610361	191848676	188419270	141796226	229717284	142474391	142369079	129680769	134819169	186513775	184503440
kynurenate	74260	68191	14505	15291	9740	9270	42509	32064	59555	75442	34695	38607	18796	39490	63313	149644	38719	68740	36995	10505	215074	47340	59142	63998	60989	24697	74260	71445	80806	59853	54663	151420	83932	56109	62312	62040	52851	92151	49019	38507	144965	98855	53028	15926	62784	45220	85090	140699	74260	76585	46446	154346	111636	90771	157323	132426	43321	23191	34655	29990	19133	19691	12676	11749	74260	70936
L-alpha-glutamyl-L-Lysine	429409	428853	328210	317233	287438	315783	536957	345120	384439	567640	555190	544462	444737	487534	555563	381167	454070	423176	477797	466862	541408	475920	528581	617471	473224	367185	429409	520631	284550	536954	419337	413208	534975	587771	406758	568976	482655	423074	331841	395028	351357	349239	532026	371996	362755	409107	402277	453526	429409	443835	392768	361041	308369	447188	399436	458230	378107	566928	307665	425570	354565	356069	298833	309439	429409	493616
leucine	251504153	249669027	196152916	203160851	173340399	171320294	272870387	191413057	250703384	302886954	313672594	356704542	195794072	264663021	291960893	188561034	226142022	212451736	299088715	296155498	300899819	305954200	300899976	307556900	272087988	191865335	251504153	250682410	172630327	230404835	179344804	245397400	286209810	307071407	219914813	306437382	252218988	219695384	217625990	184831663	190025129	233049960	256216437	213432359	219705102	207704480	197015362	203240063	251504153	259582467	313505161	226713151	231786816	283104853	248713957	270049647	264978393	243306457	193278867	302139323	206528587	201444271	174371099	175650575	251504153	250836359
linoleoyl ethanolamide	122917	132254	207931	220526	195554	191787	154795	100255	86390	167622	186833	181227	73505	80884	154064	122234	142341	127701	176016	46377	104302	134070	129116	114037	92100	150536	122917	111551	93212	172069	79741	135529	179041	164634	102202	89037	130942	73879	134978	138026	106467	197974	136013	95561	151231	150362	128264	108455	122917	114788	149858	140394	99490	120391	209446	169206	179188	103075	134669	173399	219736	208601	187037	190482	122917	121059
lysine	3491905	3510499	2141978	2129430	3118602	3063757	3063413	2344200	2929934	3851043	3087902	3436564	2741808	2448580	2985068	2091163	3807937	2977945	3089656	3133644	5156694	3734709	4026227	3590698	3644544	2752314	3491905	3429362	2456475	3067942	2583855	2097522	3153056	3890923	3737737	4787358	3063542	3054575	2326906	2859266	2727145	2152351	2890511	2687243	2822273	2458686	2535948	2286935	3491905	3430576	4816214	3880225	3489102	5993857	5066211	5197378	3998272	5493763	4090987	4748809	2082061	2089627	2981418	3062837	3491905	3419479
methionine	376033	390238	311099	313697	366521	364899	405334	332848	467090	551148	569755	610775	338406	413559	449570	295953	302046	297073	375700	349906	365574	445635	463382	477959	325066	288445	376033	371761	273329	428190	277541	330056	432552	461270	305318	441822	346354	320318	313369	314922	302912	336178	405121	356427	362836	339460	329433	343655	376033	388451	374836	298050	294829	386589	358137	381665	379326	371201	304374	433266	296791	287680	342002	338628	376033	365298
methionine sulfoxide	1497	2442	2383	3811	3625	3703	nan	1926	1778	2411	2126	2654	1569	1490	1525	656	671	903	595	nan	nan	1777	1975	2038	1083	443	1497	1724	1626	2013	802	1545	1952	2266	1582	2223	1035	874	1522	855	1266	1362	1708	874	1570	684	1232	746	1497	1202	727	1320	663	842	1195	1041	1809	1172	905	874	3842	4260	3439	3473	1497	1118
methyl N-methylanthranilate	4760	6454	9262	9173	6732	7445	7447	4401	3184	8907	8880	9849	5295	1237	6330	4293	6074	2879	7069	394	5346	3522	4702	4366	2127	2972	4760	4543	4415	6278	1551	4618	5237	6002	4120	1810	6479	1609	5560	6545	5951	5724	7680	1178	7621	8970	6100	8801	4760	5027	5891	5794	1998	3313	7011	6587	7124	2168	4459	6067	6248	6141	4574	4904	4760	2368
methylguanidine	8737	8870	4948	5117	4574	5186	7487	6038	7686	10555	10675	14245	6125	5654	8734	6410	5984	6033	6437	5575	5434	11986	12719	11128	8367	7287	8737	8820	11585	18408	5218	7420	8718	9339	8271	10452	7274	7298	6731	4904	7501	6795	7111	5631	8253	6417	7235	6753	8737	9291	14080	11363	7058	12821	13111	12105	17076	8038	9932	13745	5855	6019	5759	5743	8737	8667
methylimidazoleacetate	5058	4158	3658	4551	11935	10340	7755	7053	5390	8874	5725	10945	9011	6465	5479	4633	6055	4990	3366	3042	8636	2258	5211	5165	5738	4717	5058	6556	3747	5140	4677	5703	5499	6482	1845	2500	2538	3163	6426	4772	2710	4740	2217	2762	3237	7247	4181	6387	5058	3942	3716	4133	5711	5362	6962	4778	3632	7434	4937	5172	4054	4779	9312	7811	5058	4500
methylthioadenosine	1220571	1480041	1646225	1923943	1799293	2095172	1997349	1842027	1966184	2525235	2580381	3081036	2423052	2836907	1213320	1039627	916504	854357	893618	659288	906947	1010158	1071218	1090303	1201181	931232	1220571	1283723	881916	1046349	897056	951893	1143430	1113959	1045249	1606081	1312104	1145450	835335	855113	781919	739656	956789	941661	1314152	1198507	972453	1048426	1220571	1246837	1145264	971258	927069	1208132	1188423	1581272	1525959	953211	797338	956297	1091201	1077796	1336067	1366995	1220571	1249526
myristoleate	nan	nan	1100	1209	3516	3648	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	428	nan	nan	nan	nan	2090	1120	4508	3551	nan	nan
N1-acetylspermidine	25618	25916	44789	44024	24071	24717	23956	16673	66215	20808	22714	21246	17724	22168	23920	20148	44827	21796	29113	21870	23259	19258	29120	32951	18666	13687	25618	24796	23257	26094	21120	16086	20638	33283	21147	25374	23066	30068	21785	17857	19596	20464	30903	21623	21480	20679	19156	21547	25618	26091	29600	38477	15914	26421	28269	38125	38273	22684	24039	21103	41659	42307	24213	23655	25618	24959
N1-methyl-2-pyridone-5-carboxamide	60666	60904	43566	42901	47063	46719	50628	41453	39313	58193	45752	46243	43762	52649	66978	52256	68822	57014	80782	72286	83605	83951	74272	73368	99025	63919	60666	60341	32458	52670	44226	50518	56331	65998	73844	62024	50338	54354	51163	44584	43084	44908	47787	43600	42809	59100	40824	57494	60666	61884	66868	43947	55188	85901	77410	89395	72454	72344	73221	79918	44572	43924	48357	49276	60666	60691
N4-acetylcytidine	170698	168209	48814	48944	60343	61126	107005	99870	95124	153767	102255	107149	59398	66789	114147	71439	310187	288088	278290	216399	329589	271861	256132	267552	195241	156165	170698	169098	101023	87555	93515	98712	114277	194684	198001	255711	203906	170452	99518	73193	68925	65430	115107	67905	84809	80002	95592	77025	170698	174630	264062	237580	187172	304919	217016	210043	220874	281197	150623	257663	44687	44073	56936	56865	170698	167813
N6,N6,N6-trimethyllysine	2197189	2134472	1453123	1445158	1765754	1739406	2137091	1357096	1559799	1921266	1658387	1794573	1690427	1731412	2712100	1728582	2540848	2557355	1973129	2155172	2997022	2295256	2400700	3065755	2316580	1605024	2197189	2153926	1463944	1731880	1522268	1609543	1878787	2362111	2229212	3104154	2139856	1921177	1559881	1794121	1867229	1460602	2545997	1846889	2089108	1877564	1889921	1863370	2197189	2246463	2627464	2128514	1905464	3047877	2717064	2510483	2495478	2879748	1786719	2523880	1433252	1450426	1693206	1701473	2197189	2139843
N6,N6-dimethyllysine	5910	5033	4038	4201	4798	4468	4670	3129	3736	4593	4212	4464	3033	3551	7487	4145	6612	4911	5669	5005	6880	6381	6742	6509	5463	4177	5910	5375	3602	4600	4490	3993	5359	5459	4830	5773	4973	4257	3633	5574	5376	3848	5340	4489	5451	5496	4680	4516	5910	5767	9163	6469	4636	8728	7786	7521	6565	8770	5896	8774	5905	4901	6387	6353	5910	7310
N6-acetyllysine	1537880	1738426	1075986	1317280	1076068	958935	1452936	1062655	1615038	1981199	1505122	1812204	1200890	1364370	1520371	1381721	1882163	1095634	1170974	1424495	1898336	1563459	857023	1614613	1428463	1258902	1537880	1611273	1253358	2048533	1371685	1354804	1596331	1583459	1386843	1731283	1440199	1569199	1245894	1237411	1411202	1213789	1587041	1282054	1476606	1731219	1601621	1243180	1537880	1630775	2459469	1921134	1629867	2356502	2211299	2243938	2306077	1795258	1436402	1759868	1065991	1090017	1223145	1199696	1537880	1304641
N6-methyllysine	76068	74769	59255	61551	66418	63109	70736	44145	59028	64573	63568	82731	53626	57916	80196	53247	85145	71987	73961	71398	85111	97950	105788	103355	75934	63280	76068	75578	51816	65600	53934	60178	75398	95520	83548	112391	71108	68029	58206	62331	74447	56240	71760	60224	70902	68125	64065	58425	76068	73520	105975	86259	68105	110204	106167	88592	89940	102863	68954	91927	59811	61540	67459	69604	76068	79831
N-acetylaspartate	25851	24937	72082	73614	14217	14409	12185	11506	165372	12146	12809	14663	8431	14020	17765	12273	77396	16691	45723	17580	19606	16090	23845	33845	16677	13857	25851	27531	20503	19453	27739	11626	20510	33530	20815	33696	25568	85806	12034	17674	12322	23469	29432	15460	15653	16486	14221	24168	25851	25538	17436	57774	10015	17662	19534	33124	37214	17194	16697	15321	78382	79084	14876	13927	25851	24553
N-acetylhistamine	297	496	182	547	3372	3106	nan	nan	nan	nan	nan	nan	nan	nan	37	236	248	125	99	nan	37	58	500	112	510	324	297	239	578	1859	195	167	nan	nan	nan	nan	62	nan	45	nan	285	202	52	55	581	399	227	83	297	372	819	342	1077	191	1267	798	2434	398	493	176	26	nan	492	432	297	128
N-acetylleucine	126671	128082	18232	18431	17877	17655	204414	131243	82537	132963	287110	71476	109723	55533	170618	62970	191794	50610	43092	93036	51119	64922	166072	61118	503820	226357	126671	127733	132958	124103	275738	225509	626253	412883	92404	134106	34679	65079	69327	55642	54979	39586	78452	34949	67826	32210	36174	151767	126671	126292	82828	48654	68035	35729	62690	93017	41273	37217	151523	36330	14706	14975	15667	15701	126671	124185
N-acetylmethionine	nan	nan	nan	nan	nan	nan	2030	nan	nan	nan	4770	nan	nan	nan	5947	5364	15044	nan	5765	nan	5394	8252	nan	nan	nan	nan	2823	5888	nan	nan	nan	nan	nan	nan	nan	nan	40794	nan	3055	5103	4771	3203	7139	2889	8060	17597	5046	16369	2823	2113	2627	3296	691	nan	713	4062	541	1563	2795	3414	nan	nan	nan	nan	2823	2993
N-acetylornithine	221218	224093	145009	141897	158233	155173	264744	183393	219797	258754	234000	308301	228873	243878	271277	214766	184121	184600	224078	176062	195513	248408	226079	236855	173812	158932	221218	218526	149373	202036	189816	229779	296315	211526	199602	242595	203773	189932	235194	212988	233797	205326	279526	199648	213639	232610	229685	239886	221218	222937	245039	204702	173676	201690	227961	178591	235202	173638	136881	213005	147282	148836	161003	159543	221218	223410
N-alpha-acetylarginine	1007	752	382	815	623	840	615	347	353	988	256	255	502	156	804	645	639	1373	827	952	554	1064	1452	1073	1262	280	1007	980	610	1298	324	171	633	931	1359	1822	656	197	1683	136	874	1703	2718	825	1094	898	698	1719	1007	1593	1347	2464	1620	1792	1923	1647	3061	600	793	231	669	760	484	578	1007	542
N-carbamoyl-beta-alanine	1540711	1595841	1253930	1297927	1271585	1317565	1542741	1202818	1614388	1757113	1568670	1938705	1874799	1313014	2503773	1348723	1803944	1039958	1246158	1394414	2339984	1003447	1207289	1503637	2119340	1038654	1540711	1539842	1156631	1694550	1299126	1387885	1323501	2384798	1387376	1306973	966803	933911	1828731	1349245	1207565	1560567	1736966	1700265	1106889	1330631	1490948	1620666	1540711	1606574	1387413	1277062	1303440	1809643	1420566	1667764	1820815	1617178	1448142	1770876	1200809	1217515	1232817	1245022	1540711	1572192
niacinamide	12423196	12464896	26629439	26644102	10050299	10079280	10413563	18347658	10346062	22361034	9662389	9223418	9472892	10086847	8808554	7644610	7687147	8444966	18391465	5128362	15348818	9435842	56064920	11799036	18234577	7435933	12423196	12145244	3885677	11204387	5240392	26526766	8242436	21115594	6323107	10162262	6958345	7456307	7111032	8153538	8108908	7071855	8051190	11718119	10843757	10267173	6262019	10248292	12423196	12384272	9909233	10249165	7005120	9194674	7377533	12002715	9944612	10809144	7505813	8682339	26178554	25932312	9063190	9236358	12423196	12168423
N-lauroylglycine	5266	4431	4955	5321	3589	3610	4438	4571	3551	4290	11302	4599	2437	2656	5853	4963	7027	4903	12305	3695	3505	4780	6366	4110	4661	7770	5266	6706	3970	5649	3326	4439	5827	3821	4026	4489	5285	4058	3845	4500	3426	5871	3943	2826	4121	4489	5626	4231	5266	5194	3300	4065	4080	4598	11301	3787	5573	5500	5789	5437	5066	5678	3234	4851	5266	3987
N-methylproline	19040	19599	16461	16636	11183	11668	17104	19909	17290	18163	23504	19578	14563	27483	16617	15493	12102	11880	11639	10875	10161	12240	13966	13116	11719	9142	19040	19958	11030	14092	7753	8617	12688	14936	13504	15437	14852	10521	21044	19035	15635	19839	21054	16466	19326	22848	21087	23224	19040	19186	28090	22362	29154	36873	37056	23682	33755	36303	20630	38889	17701	17163	13157	13429	19040	19088
NMMA	190132	190166	112966	110422	141002	139883	204065	137610	174228	219179	178817	233620	152426	150271	206704	144008	201353	167226	176995	157955	204688	214866	248526	238881	165912	151418	190132	186610	116178	159857	136892	143704	200179	187861	182799	246936	148813	160021	144938	154347	184927	128023	198836	151263	163655	158884	167821	148933	190132	185269	222920	177382	138306	272418	246139	208024	185037	218743	175647	195640	112497	110924	138515	141319	190132	190032
ornithine	44568	44532	36358	38331	43758	44894	58533	39909	42902	47961	44137	50670	46378	48686	52494	36073	42177	38010	35125	31627	49398	44727	52371	49853	39711	32044	44568	46043	37063	40300	35565	38763	44287	47291	37274	58129	41493	38560	39723	49198	50108	39598	47370	39832	53201	43147	36422	39069	44568	43420	42059	50681	36443	51514	56892	33704	38088	46596	34719	38157	33848	34773	39159	38463	44568	40923
pantothenate	16129666	16396936	14019465	13791341	11346818	11130969	19103430	15563588	16583771	26301250	22196200	27839887	13662229	15852573	20922266	13268953	9723565	11072421	16321941	10975817	12531272	17984830	18889581	14314197	9842359	11751479	16129666	15855607	9318113	14933819	14070657	17784458	21848971	17979350	11926679	16479672	12024564	11103433	13916335	14286528	14090375	14116106	20785608	16775345	17395720	16404118	15250583	16566023	16129666	16219262	17612611	13542156	8819540	18278274	12605891	14171741	13601101	12803735	8904331	12506141	11738641	11635365	9512230	9967960	16129666	15808414
pantothenol	3391434	3276715	2003893	1883898	2108544	2079532	2525001	3491958	3608429	2723850	4404022	2684957	2537534	2675085	3502938	3058079	3345496	3419442	4487128	2330176	2108258	2833738	8611696	2658906	2437084	2702314	3391434	3406447	2063381	3526756	2030848	3770875	3190675	3246488	2174891	2220202	1836807	1833151	2675848	3067042	14091064	3885724	3222145	3334401	2428383	2654822	2447679	2240774	3391434	3748617	2403998	2820366	3924225	3563619	3467272	2343603	4157306	2498273	1750017	2336085	1763856	1794576	1855426	1887742	3391434	3433850
phenylacetylglycine	1997440	1950738	1655414	1580552	1352383	1437861	1703818	1853075	1681272	1490325	1168069	1522977	1308797	1849340	1863994	1200545	2696785	3432232	2876070	1941151	4189233	2013650	2112473	1767954	1131184	1586475	1997440	1888916	1064976	939409	1939054	950872	498306	1962297	3289354	2696045	1533832	3068973	1032362	1946337	1126996	1187869	1347086	2230431	817894	1528103	1318539	1833694	1997440	2020571	2462032	2059105	2939905	2883922	2712838	3664747	2441782	4653319	2537326	2500023	2519410	2563861	2202561	2327063	1997440	2094948
phenylalanine	175793892	176786480	135489906	138379247	137602606	131846004	203076167	144459388	181825357	224285704	227159248	244139155	161185505	180220659	213625625	152174911	152499563	141478363	166622481	162163829	169313195	201981777	194932079	201089703	148738451	126426292	175793892	171202214	122403844	175211990	140488708	164492367	202874767	200672662	135256100	204834077	162361643	133647868	169883205	146828995	162279766	169635112	201226008	162593039	168879064	154171724	162753614	160467764	175793892	178786767	198185024	159528892	141740545	175786724	175615143	181553981	171286447	162321103	121126429	178611312	135037850	137243894	128271764	131057739	175793892	172241980
phosphocholine	194623224	194767934	133331753	132763452	161458652	165529866	212738441	169167471	246398517	284504085	277742356	267621879	173310121	236881190	248797805	180675541	157947415	200981980	187409445	161039769	155205321	210092827	207289829	216785865	160697620	148290285	194623224	196833779	139380446	192697418	172648709	187553994	234833585	227143879	179307575	222277989	169362735	172653923	174844030	168134062	169952119	167983903	246543658	179507934	195414244	217886090	198339813	216532029	194623224	198153881	165839607	141556901	118304720	170474877	147318910	185226850	194653437	181166420	146428791	174050902	128651672	127039384	151479414	154750915	194623224	187097026
pipecolate	50642	49536	56748	55814	56167	56250	58580	35861	37754	53326	45986	49531	52234	55873	56978	42319	50404	48245	43644	41325	64009	45993	47434	60138	43081	31615	50642	49009	47105	51566	46454	57441	64335	57323	43769	57711	46853	39188	48095	41189	44190	45554	57093	42843	46593	47380	50575	48907	50642	50734	59475	46432	51465	52720	53551	46407	47906	43408	38551	59155	57334	57922	57308	58775	50642	50617
pro-gly	14981	15591	10972	11284	10427	10043	16265	11336	14484	19716	17591	18238	11272	14268	20095	13117	13050	13302	13556	14288	14439	16356	15122	18037	13564	11787	14981	15069	11301	15988	12184	13116	17257	16213	12013	15693	13742	11990	14180	12920	13845	13313	18020	13340	15107	16486	13745	16494	14981	16383	16278	12790	11513	14807	15039	16312	15652	14950	12083	15118	11736	11041	10251	10898	14981	14497
proline	4007118	4006825	2993646	3091188	3741760	3751647	4477607	3092701	3591264	4680277	4613494	5369147	3480384	3904870	4975659	3469000	4042252	4000925	3963001	3575307	3670356	5042779	5673942	6121564	3899973	3706596	4007118	4038834	2819026	3926313	2778472	3835656	4332096	4420373	3652598	5473683	3622569	3601855	3554456	3329292	3683849	3306301	4298290	3339095	3972738	3407521	3576460	3560739	4007118	4060278	3657211	3612662	2841728	4306704	3997757	3654265	4178263	3769353	3154965	4066960	3062735	3075492	3812621	3707599	4007118	4006453
proline-betaine	1196405	1195512	899178	888879	829244	812520	1418638	793225	1152225	1259130	1214839	1440267	927254	1007444	1199219	804364	1031743	1094178	1123267	950105	834840	1548733	1829143	1454144	1049241	1148267	1196405	1192292	954827	1457898	692226	852805	1249661	1563459	1123600	1650324	892422	1281595	904176	854661	1041861	780326	1178926	919199	1025998	1152627	1036502	1109268	1196405	1179767	1417504	1418770	1008654	1684513	1506832	1095594	1343943	1289119	1060920	1077833	897656	884975	814640	814924	1196405	1171182
pseudouridine	1828534	1836283	1381102	1361860	1619765	1628328	1886639	1256809	1595807	1775525	1533129	1912365	1471700	1741160	1892850	1316117	1898659	1836359	1857513	1774673	2272018	1933199	1854488	1897724	1894963	1577566	1828534	1880174	1543389	1617018	1703251	1483858	2096888	2406670	3129042	2142768	1537136	1687548	1583093	1415389	1605486	1450776	1887925	1425387	1466390	1649999	1637958	1763134	1828534	1791896	2261256	2012512	1746145	2810150	2425114	2124182	2274270	2392391	1651815	2216473	1330304	1329810	1513998	1514793	1828534	1863430
putrescine	15463	15278	21241	20689	11976	11912	17791	9136	24885	12203	13617	12688	11419	18465	23357	13418	23483	16678	14209	12734	16925	12143	16827	28287	17763	9018	15463	15129	11852	9600	14944	11293	15390	24217	12544	12362	11451	19987	13924	12701	12857	14601	16827	12674	13600	13032	11222	15826	15463	16170	14493	24411	9410	15266	15657	16935	15326	11690	10589	11679	22340	22546	12905	12853	15463	15506
S-adenosylmethionine	203300	190441	144695	146218	165297	158364	208565	169960	194873	226398	221766	240817	158954	203273	238751	160354	167258	187899	191067	184177	211522	217981	240221	238125	187021	172113	203300	204064	152716	213169	194540	200939	236951	231883	178447	221954	170763	169550	181041	184728	183522	166997	232846	176468	177925	194082	185157	202188	203300	202093	202852	167088	149161	226667	197869	196620	191560	206519	152106	213301	142260	141655	158219	166638	203300	197785
SDMA	21846304	21238035	15794950	16004814	18029660	17324976	24036261	12709872	14994688	19227695	16299074	18987137	19919117	18901275	24126135	15694485	27240795	24331689	21138608	23010322	29094952	23483627	27199225	24778124	22203802	16076445	21846304	22677361	13876725	18146639	17836235	15755874	21226423	24411686	23682031	34829162	18892719	18791086	16692188	17575258	19053507	12369212	20226756	17503697	18015649	16494917	16960855	15627049	21846304	21509493	31397434	27038355	20983108	33654132	34955298	26413687	24047720	33248975	19339568	26347539	15839504	15940431	18074606	18610356	21846304	21702482
serine	45826	45186	30653	31407	35736	36683	51051	40709	38439	48261	45812	49363	46871	45396	43526	35903	50251	45658	40571	41029	44228	46598	62767	56123	52138	45477	45826	48069	38198	41089	39610	41029	44653	49596	50528	59984	50790	48992	37508	42454	41859	35116	47010	38862	51301	42589	39589	43709	45826	46501	47787	52153	42829	56806	53921	40895	52561	51904	45885	47970	29540	28865	33164	33365	45826	46991
serotonin	79818	76126	34679	34442	26835	24317	62990	40542	61736	52901	52511	52277	46472	46716	97081	62329	135662	88492	84010	83295	111273	79345	72550	131316	62644	50803	79818	72367	27785	46383	42716	44330	53052	91370	65580	99749	73923	61639	55293	53278	63238	61817	99353	67594	70590	84078	74868	70683	79818	76071	95133	99654	60262	95645	8070	102808	98708	119624	76266	117371	7332	7237	7751	7312	79818	81969
S-methyl-L-cysteine-S-oxide	192589	194883	199671	206141	191902	190757	185931	213955	197455	218275	206854	211789	199355	215959	192949	183237	167084	174745	178743	179718	192259	189916	257704	194976	243206	234472	192589	204046	198571	226152	230362	219153	190637	228316	196800	195807	158810	181063	166225	155282	155110	165859	183468	183650	187247	171208	164189	175493	192589	192335	179508	178742	155500	183725	164332	195292	179621	222523	192713	214495	248512	231798	219596	206843	192589	212630
taurine	39372720	39778051	38633012	38905963	37616681	37144377	42287602	35909309	39645619	45342451	44028643	46148096	36544961	41432428	42968153	36409849	34532380	37794658	37201850	37868902	38025433	39380243	39934000	42897094	35541002	34281321	39372720	38779523	32326119	38193299	36068755	37804866	43344077	41622883	37987143	42547394	37235997	35754014	38834349	36520175	37331930	36432031	43349134	37213403	38930329	39933875	38864305	39050721	39372720	39516719	42575075	37633300	32740558	39792877	37943017	38340954	38199327	37270007	32605010	37621369	37781451	37921648	36429937	36741526	39372720	39031446
thiamine	55096	57931	77247	77323	82047	80405	65194	43552	91232	60416	63578	80263	57161	48422	65839	40658	54009	48420	41535	37299	58460	44718	71394	87403	40997	35060	55096	56270	37133	46416	43086	44540	52916	87378	57853	82121	58272	61617	44675	35625	49618	50227	59319	42732	46650	52637	54673	56960	55096	54353	40861	58562	36749	70302	43510	43181	61382	55001	37926	57022	77504	77675	75510	76367	55096	53778
threonine	156549	156853	155218	150379	151809	148652	167865	149862	156282	147902	147457	138463	141551	127313	180703	164490	218921	146921	170820	166028	170119	167967	178140	167895	167936	161805	156549	158635	152039	146838	143955	156845	140203	149913	143204	120167	148051	130934	158256	187379	173554	161191	154842	165211	176156	195963	146985	161843	156549	158476	123783	137025	153670	162388	174454	143836	159584	152176	179786	153953	171578	170670	173135	175921	156549	157227
trigonelline	616695	621582	535506	528301	482037	477232	612535	418085	613472	590419	577690	693873	475714	541123	676271	505814	797070	751400	703831	634125	632459	831297	937022	922150	689245	600924	616695	621041	250270	419492	379391	530356	617609	725350	621292	846930	567566	728421	516431	454315	534449	495636	613628	456950	504393	488495	538876	508410	616695	622415	724846	749101	522679	731825	682416	580477	670667	554943	476543	592383	520881	522045	468234	485517	616695	602859
trimethylamine-N-oxide	83372	84533	38956	38276	53664	53568	97405	71840	105293	119158	103534	109534	75169	89517	104978	76990	114134	97129	70043	59067	106411	117806	132702	125430	100893	84545	83372	84601	69860	104608	56361	74058	109052	102127	103841	118666	84044	97224	74337	68930	78768	72819	90381	69829	72266	54993	62266	57012	83372	84277	84465	20956	30232	96856	52896	35903	37117	54814	23711	90489	38926	38739	53640	53751	83372	81720
trimethylbenzene	nan	nan	6509	6227	2561	2422	nan	nan	1601	nan	nan	nan	nan	nan	nan	nan	543	nan	423	nan	nan	nan	253	nan	nan	nan	nan	nan	nan	nan	nan	nan	947	1143	273	916	nan	455	nan	nan	nan	nan	291	nan	348	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	nan	345	nan	nan	nan	6744	7616	3297	2769	nan	nan
tryptophan	375893	382698	324174	326232	442658	453357	378328	297372	354955	346784	359796	386625	318095	347915	431823	281673	375896	389269	422333	424538	503659	405649	430511	452569	407105	333823	375893	381103	295198	369798	305742	347479	360532	447484	339334	420816	356777	308938	357899	333008	311084	314211	388897	332299	358874	316104	294409	341665	375893	374993	418325	379769	395949	436923	385460	406358	378203	439463	332948	445617	319643	318769	452097	455583	375893	375713
tyrosine	357929	365381	226008	239465	347221	346929	418025	286520	376019	479695	431978	529343	369777	391289	468155	298488	308486	282264	402483	378529	272850	418756	428676	433286	372728	296813	357929	350555	248852	398936	281299	301435	398411	400041	318705	450236	313773	298260	332796	309898	284291	301520	412073	287214	342229	330812	319276	346448	357929	364725	400058	305289	288010	371156	369564	301049	372718	331925	266260	409166	227698	235635	346964	345926	357929	345036
urate	455506	448311	948705	892589	2380897	2384425	440462	363194	745703	470451	312131	480175	362587	182664	459569	432509	723026	303423	448196	19641	675940	416882	848008	461611	619945	253832	455506	515236	177128	295539	341255	629278	421759	748735	344175	519665	415839	295801	312783	271144	520039	525947	357490	282027	237672	233125	584205	596967	455506	435817	465757	812654	451180	761677	726724	576125	365136	341527	405199	315158	110853	95671	571743	611214	455506	533100
urocanate	492497	491180	786980	769471	687594	698292	697974	357695	677405	604966	364790	371667	320599	725053	778707	823007	398336	557020	364320	153302	782158	418185	414144	582586	486411	301640	492497	490769	334895	434703	383210	719039	316461	2138862	1180582	398131	401075	425298	245841	265396	672300	553976	329883	226462	167390	267851	348308	648483	492497	502955	245537	631684	669930	395825	375492	445602	294551	247743	322469	320697	797363	800453	745948	748184	492497	485315
valine	966086	980603	804509	856147	826900	818922	1056804	779075	1012221	1230979	1251182	1396089	831960	1109167	1131027	800909	885576	837274	1098711	1105052	1235757	1142575	1146787	1137573	1002791	803711	966086	962897	675328	897347	700777	924283	1096451	1182355	858966	1112252	923298	787051	859494	755175	781585	895358	992329	837694	836020	822460	817130	789978	966086	965048	1025000	762578	908434	1029256	921920	991318	972379	909750	783923	1104827	815070	810933	778884	790913	966086	950488
vitamin A	14078	13639	10336	9343	6827	6726	11642	9336	15460	15341	14434	14363	13112	11443	15210	16028	15412	12699	14479	26581	16301	19249	15045	19886	13443	13386	14078	16545	4617	11972	13362	13679	18395	23713	14270	27243	13562	16325	12567	9831	11619	14917	14243	12447	12658	11581	13683	19285	14078	15271	16303	13120	10822	14520	11338	11808	12958	18986	18199	18335	1717	1717	1335	1152	14078	15418
xanthine	21453	21719	86666	87550	59835	60123	20436	28492	25634	40437	12416	11668	16761	19955	40358	15878	19137	15408	21831	5481	27325	18378	91174	18353	31477	15686	21453	21416	10383	18616	17348	45109	14115	93378	12461	15815	11749	17777	12620	13156	14646	20357	14809	14180	14240	14551	14150	17261	21453	21940	11309	27131	19239	20681	17527	19327	13391	17671	16692	9714	89919	90803	60167	61348	21453	22622
C14:0 LPC	27532	27172	66458	62008	19294	19439	20777	17714	98715	37121	43363	50963	16781	11673	38139	15160	50047	13111	35405	20275	16974	40767	33403	42146	21026	22588	27532	25827	22689	36202	18989	20370	35162	34236	19916	28662	20864	35543	22732	18002	20809	29166	36570	12666	24312	24349	25437	31531	27532	29334	26850	30474	12886	19880	23032	30377	27342	10086	13752	16975	64420	64315	18752	20128	27532	25525
C16:1 LPC	77049	79751	169166	169717	46893	44844	71181	47264	366568	115418	134715	160096	54588	65771	92720	53589	108316	44005	117210	74785	50898	115492	87943	119647	53842	47919	77049	74253	70429	82126	56963	55750	93187	79489	59882	82543	62813	123271	51486	37882	45776	59221	95720	39466	51965	68250	58804	75136	77049	71841	58592	67150	28379	51846	52909	65082	65879	32419	32079	40567	155479	142378	42942	39532	77049	68101
C16:0 LPC	9082932	9311928	11682034	11403040	6986824	7155890	10090543	8085512	15319018	12541748	13188208	13209953	8332014	9278371	11587789	7807322	10584935	6425090	9179500	7589996	7864172	9765155	9756206	10970082	7227488	6784012	9082932	9219016	8210475	10437094	7185623	8301703	10737567	10483912	7300915	10626301	7835038	7952955	9144458	7564642	8051812	8915884	12284200	8357011	9210772	9969113	9053975	9779959	9082932	9444549	8630207	8611482	5450931	8340268	8256350	8899712	8039467	6894062	5840486	7108519	10858044	10781789	6338774	6511374	9082932	8868037
C18:3 LPC	220890	227226	285450	281965	162430	170383	217123	195702	355443	277802	274527	277311	195460	196652	285570	211524	272669	156469	247963	181544	201447	255688	259103	293757	193883	191934	220890	237905	258451	259582	199954	205958	244581	256499	203112	243241	207411	211966	221388	177773	208061	229325	276121	198134	218951	213105	231635	232886	220890	224379	202303	226519	146317	211978	201753	224409	181258	161608	149092	165337	263784	259299	139237	140125	220890	201137
C18:2 LPC	1011225	1042757	1192531	1178125	942375	957111	1047581	929307	1560461	1440990	1850150	1915673	891257	800761	1281565	860677	1057539	743106	980910	756061	693341	1369205	1024158	1676395	740033	959500	1011225	1039189	1040783	1386798	742956	853972	1222807	1235482	902076	1250574	1015673	860409	947745	724199	940194	918443	1380811	790466	1075983	1083767	1109318	1115204	1011225	1051568	815262	874608	507992	956743	832706	850984	909758	648856	624795	847519	1137370	1138350	850362	887578	1011225	1002017
C18:1 LPC	437882	445533	1026232	1021243	368173	370647	401578	385128	1587539	608296	694418	695807	345510	393493	478710	309277	669481	267541	517424	342793	306442	484318	452882	534969	288683	323474	437882	442227	363224	446211	335242	317739	478862	513281	375894	435374	398767	629692	362483	328758	319515	425836	565888	332509	429984	436180	408966	505999	437882	443566	351276	453891	221889	376812	375060	428591	436431	275171	282991	310433	1029443	1025263	363055	349132	437882	437901
C18:0 LPC	3178645	3234133	3193600	3276918	2820570	2903106	2838636	2672690	3467073	3776943	3594546	3646942	2507911	2790436	3254842	2552369	4086824	2776153	3085191	2890176	3575365	3073962	2934462	3784004	2669339	2501712	3178645	3122796	2559797	2989316	2497313	2474342	3119732	3947446	3131654	3655460	3298393	2762172	2973605	2546578	2807449	2908075	4115631	2729965	3025872	3499118	3010622	3210780	3178645	3265723	3478048	3190185	2446423	3794224	3527568	3954066	3386089	3377055	3033920	3569671	3214289	3155492	2768901	2822934	3178645	3168764
C20:4 LPC A	225244	228674	259600	246290	230679	235161	261901	188083	289783	292224	314021	282407	248600	237458	322884	238720	279833	138430	162421	171496	195525	162339	128714	284138	148439	162082	225244	233717	250632	247497	204480	175987	297960	260880	195946	193954	197791	157968	252638	205232	240353	243842	395262	237773	270744	371551	319752	338931	225244	235084	159073	167499	110485	248285	191742	207003	205319	195015	172931	211233	251646	245395	237352	235266	225244	229971
C20:4 LPC B	325924	328589	471267	462394	388646	401524	404999	292411	471646	527009	479636	486229	339091	426082	510611	396958	382892	215327	301130	295581	368098	298185	257876	393677	227330	198559	325924	351718	303999	327338	271265	280858	401668	366778	280456	348476	300767	215429	350575	263788	317348	290342	601337	341388	410429	539517	384929	434690	325924	335366	292451	233601	185987	305071	293211	313053	268974	258745	233227	324053	448203	436483	381114	390464	325924	324435
C22:6 LPC	216894	228301	219596	234738	141822	147792	269481	180662	292376	299983	316517	334394	244124	352771	287505	199025	201956	151103	193731	182041	204010	196066	203442	251445	265120	171257	216894	228567	186587	228646	176940	214757	265946	260286	271779	416988	216844	175337	186099	140859	183228	161610	326798	198986	249065	289799	202534	214588	216894	223773	219289	166854	115836	216432	180049	221608	200436	172079	145111	195484	273473	265556	167557	171665	216894	205316
C22:5 LPC	70252	64620	57467	59645	28161	31386	65269	42792	92809	86173	79418	85257	50217	109047	69640	61841	45195	38116	44495	44012	38109	54229	48396	54167	77709	127366	70252	69024	100513	104305	98483	236094	127461	94342	132890	307015	42519	46104	42736	27226	38894	33831	70316	46230	50737	57504	42985	48786	70252	65768	36621	30340	20163	39381	33864	42913	35983	41308	33296	43015	91164	89006	44583	47377	70252	73934
C22:4 LPC	185743	205363	nan	nan	nan	nan	14386	51558	63499	5088	16154	3813	27878	196890	7115	16977	687	87682	8764	20202	15856	13923	10338	8727	562338	1042511	185743	169412	563065	367159	520791	1592470	443438	367476	858760	1886978	11784	109798	2815	33821	19914	19652	13226	102865	12659	4594	34404	9032	185743	201535	6210	23593	2849	88550	1563	2013	14138	120909	14288	10865	nan	nan	nan	nan	185743	184060
C24:0 LPC	11119	8296	117875	129654	32418	32038	12359	5199	65808	10455	17209	24140	7408	7277	15156	13569	43475	3296	16754	1576	7373	16975	11241	15571	2719	nan	11119	9754	5795	9386	1225	nan	7604	35751	9095	8936	12866	23404	9278	7763	3539	7642	20417	543	7153	9396	10442	10523	11119	10293	12777	24047	5441	11099	20367	18685	23463	3792	1551	9287	87446	88949	20368	21098	11119	12975
C18:1 LPC plasmalogen A	20242	19033	56174	55942	11535	11016	11655	8010	167342	13203	8117	7826	7788	10088	19237	8232	51789	12567	31243	12662	19340	18211	23368	28987	13500	8282	20242	21186	17660	18450	26082	5673	23093	33791	11490	16022	19435	92706	5842	12041	11957	12244	20108	10485	16165	11118	9497	28285	20242	22290	11625	28850	7620	14695	21331	26307	31968	10008	16027	12162	62842	59465	11109	11544	20242	20871
C18:1 LPC plasmalogen B	15814	18590	66980	65455	29446	30869	25165	13106	25293	26501	16408	22574	19221	16466	24350	15415	20362	11220	13857	15470	21395	14429	14463	16645	15216	5851	15814	19989	9285	15826	13787	7406	20423	18943	13259	15487	12960	9825	20503	15855	14893	15231	20005	13325	20372	15186	20811	20329	15814	17243	15101	16415	12331	16348	19441	20775	20688	14560	14383	17898	56332	60816	26103	25485	15814	13290
C16:0 LPE	181000	187589	220508	229547	90002	86301	169289	143789	396939	252206	257164	248462	154834	160256	187650	117100	204941	135576	202627	150340	163530	202121	197182	212913	138636	137196	181000	177695	129282	176402	135344	143906	207313	224223	148354	207793	171929	210120	155131	137605	151252	158262	233198	157293	165150	195091	152797	197213	181000	184354	195161	200227	107861	195510	188218	199524	193359	170797	131838	142216	219432	226144	80948	83612	181000	173720
C18:3 LPE	366444	361224	433261	506825	186002	203147	305065	287178	776850	462320	454493	450016	301066	307317	315037	209564	399663	272636	421231	308574	308414	408476	370652	387694	242681	297068	366444	342438	243295	330128	273364	245363	373768	433456	308357	332994	298717	389113	330520	275425	289294	328869	436902	311070	339979	387250	313105	372369	366444	363848	362105	376278	228958	366825	359447	390648	379237	352947	239974	315871	544050	522463	157831	163382	366444	339419
C18:2 LPE	16759	20118	17190	14417	13930	12665	19157	15408	26013	26955	30971	34449	15429	15977	19505	10614	12051	10084	21207	10282	13502	25657	18908	21620	10126	15072	16759	15028	15134	25840	18941	16195	22277	22021	12296	17248	15364	12995	9199	9967	14512	12568	20394	12142	14343	18166	14627	13823	16759	17299	18662	13434	7496	15256	11483	15298	14609	13939	10728	15660	23393	18519	14662	15651	16759	20415
C18:1 LPE	97614	99023	719721	751465	62578	65659	36024	42398	1092134	64184	55749	58230	26337	48069	44951	25178	234289	45602	150097	31916	38686	59504	93134	108385	30547	29881	97614	97944	74836	60042	118290	25923	99553	84754	42323	70479	81129	438403	25896	67195	34255	87217	109248	46951	70919	50510	39066	117622	97614	99945	46155	210572	18967	59388	72641	113510	181283	32234	40260	24871	813963	836026	80708	81292	97614	101231
C18:0 LPE A	512494	510326	369249	391663	285008	278323	449999	455551	545327	740138	722751	731873	398229	434079	526751	338070	457144	424263	549818	420849	497432	658036	727153	539017	401397	437480	512494	528651	338848	540646	420197	441306	606706	659271	483317	598596	526442	459343	429924	382817	453594	428706	601711	452311	442971	563441	451386	537586	512494	549792	630024	518462	353800	611095	561632	624688	540176	591595	459567	497275	389112	395487	287054	290419	512494	520247
C18:0 LPE B	38332	44963	75714	75378	38812	38933	51519	43404	95295	59518	69747	82578	33661	44274	54550	30257	47259	17924	39825	26939	28076	44809	41208	52505	22846	27532	38332	36173	34527	52232	29955	30605	45019	46419	27703	35820	34555	29353	32733	30475	30794	32021	52776	29147	39260	35024	37497	39636	38332	37460	32597	30649	17718	37210	36118	31839	30371	23406	24432	28139	66151	63678	38083	38538	38332	41257
C20:4 LPE	63704	64964	72778	73542	49246	57885	68715	52339	93000	105230	79398	83295	57969	69898	84758	51126	54380	44854	59236	39706	61148	57482	71416	71244	52494	47173	63704	69328	51831	70223	56661	49888	84233	79468	55709	70376	62969	45466	48685	42048	55532	58161	86335	63825	75886	81750	67332	73529	63704	69693	66214	62773	39558	72551	53365	83991	77517	58793	44043	55611	97835	102289	65556	66515	63704	60542
C20:0 LPE	113944	113000	145814	145123	119262	121710	124831	111468	181585	156052	167374	168700	102783	118542	151896	106259	136850	75962	104485	87857	107790	109385	103909	125265	77249	83364	113944	119656	108310	138184	96227	93244	131640	134787	92696	115384	98159	90529	116609	102741	103584	116488	151852	100990	122329	122992	125022	130374	113944	122351	97279	94158	66472	119048	109910	108691	108319	91589	84685	104059	147009	149873	114524	117033	113944	118472
C22:6 LPE	355212	369002	224975	242025	279139	272511	376642	319185	384288	580129	490572	489459	325638	397757	344155	258177	264994	252218	311711	260318	292226	343556	355947	327981	316911	280403	355212	339757	312588	441402	327620	338020	480401	422366	333875	419377	315651	287086	303738	231583	288330	274061	422788	338590	343094	391244	310477	339990	355212	362975	341829	291859	218000	310391	290458	423078	383743	323297	249576	314545	373509	424402	406056	405859	355212	375601
C30:0 PC	5629986	5534585	7097236	7348127	3468825	3300615	5557385	3681092	11551058	5575282	5779388	6318166	4384297	5539471	6361926	4767428	6369662	4901927	6272460	5446936	5251865	5891105	6286186	7106915	4512205	4103567	5629986	5544469	3692254	5569246	4292547	5078853	6081080	6300577	4614368	5532283	4389537	7310591	5630865	4886737	5194940	5340837	6954910	4666836	5669603	5126320	4826825	5980927	5629986	5660213	6329174	6482680	3678208	4938069	5548504	6447321	6437048	4657072	4340821	4725847	6920120	6733673	2973787	3221200	5629986	5849451
C32:2 PC	1849129	1812747	1831565	1890635	1740751	1674388	1819583	1595256	2032738	2025035	1982907	2460136	1516293	1914404	1974150	1473338	1830218	1663370	2353452	2151617	1816371	2297347	2133500	2156969	1653817	1726282	1849129	1795502	1512387	2174643	1655243	1756427	1960870	2030456	1807125	1928886	1775465	1654537	1746812	1477082	1551909	1606378	1886387	1513736	1557505	1447076	1588135	1770184	1849129	1842887	2139342	1457464	1498248	1627864	1711075	1932077	1686428	1501047	1591513	1584606	1853463	1751744	1629012	1759409	1849129	1875158
C34:4 PC	648806	668261	554166	533555	679003	639998	634217	609547	662969	639447	654871	734553	597487	686183	608748	638311	603760	482438	618760	709424	749048	656308	642259	679350	676868	638716	648806	642663	656212	793414	514741	621452	597971	706325	664099	568887	594218	623105	624794	577688	612621	643424	671218	585068	625031	600929	611909	634573	648806	633257	704798	464153	628550	628684	693939	696264	631332	638694	752220	594960	542870	502262	655612	679033	648806	633176
C34:3 PC	6437457	6543104	6640174	6860567	6091518	6007894	6483822	5138967	5602071	5699233	5629594	5908831	6076746	6270142	6925125	6163621	7023586	7159465	8012947	7755941	7500291	7848653	7079075	7407387	6860186	6053387	6437457	6553201	5553261	6218154	5965611	6209277	6323002	6790978	6736077	6895168	6603617	6112604	6344435	5685185	6183261	5899237	6160771	5548145	5703379	6019265	5959944	5860730	6437457	6424478	7195833	6428390	6616672	6401450	6543418	6573399	6566143	6148148	5818716	6350787	6509069	6306955	5690256	6216538	6437457	6387940
C36:2 PC	70325867	72025247	88513575	88038983	72779798	72012535	67201878	76583123	88911500	83201646	84592180	99082637	61204452	59855243	69123851	58604183	61899673	67159407	97613245	66729449	60725454	93529688	83370666	68564398	58405400	74303915	70325867	71012355	66037886	73642387	81772626	68018791	76062240	74284402	70340274	74770459	86111000	71682793	58439454	56733530	59136727	59360514	62331370	62231885	60371777	64456604	62708518	57289567	70325867	69584342	75326827	70069002	57601443	63212838	56776134	68316307	62612968	64820767	63467504	67718049	86398310	84516520	69912989	70699843	70325867	68791998
C34:3 PC plasmalogen	1766884	1889062	2700897	2626525	2755712	2684250	2380582	1789256	1714684	1697095	1705145	1611247	2475696	2198736	2160409	1902695	1727644	1795235	1420073	1854226	1798984	1613471	1389219	1785422	1933839	1333530	1766884	1752580	1584145	1719573	1928108	1791759	1687975	1576723	1601204	1734058	1482940	1715983	1966603	1977275	2075310	1862789	1773198	1748893	1842171	1782810	1975790	1608317	1766884	1751958	1643113	1711424	1680938	1523983	1659662	1719835	1584017	1703710	1626041	1716874	2416703	2419786	2476913	2454955	1766884	1677543
C36:5 PC plasmalogen	4107764	4301360	5517621	5662664	4906037	4737983	4795308	3082885	3195042	3596368	3376704	3475269	4870307	4256363	5254384	4021697	4446541	3914327	3345522	3955156	4820994	3237820	3154880	4363644	4664958	2898320	4107764	4007982	3022952	3334071	3610256	3215293	3547164	4330056	3967105	4122788	3744731	3529009	4032338	4359404	4340837	3802187	4271777	4067119	4295106	4464263	4527583	3784807	4107764	4278259	4414916	4590868	3951223	5600263	4421898	5395681	4336478	5392142	4624867	5382408	5310260	5551699	4598648	4574246	4107764	4111855
C36:3 PE plasmalogen	2286134	2239458	12022449	11907205	2856753	2849279	1183448	1408367	14562995	1040525	1115757	1161194	1076018	1370251	1314129	1030050	7510295	1444334	3667876	1178903	1202940	1181980	1570672	2363664	1005376	834452	2286134	2177794	1938600	1357383	2469101	755722	1388865	1543904	1202226	1428175	1738264	8376605	1004340	2633839	1197744	2788612	2461827	1448270	1865059	1256480	1140905	1976513	2286134	2251706	1239202	5863594	854483	1548326	1864551	3164574	4232526	1056639	1325833	936786	11679799	11438952	2736980	2631173	2286134	2235481
C38:7 PC plasmalogen	40524717	40691006	42514935	42906620	42353879	41971128	46686077	32362327	37436235	42250943	42983106	41199068	46416091	47790413	50283037	39396780	39649734	40911510	33573739	42854090	45665260	36572477	33584561	46947217	46844434	29914076	40524717	39537995	30856517	38821814	35402201	38011069	39865110	40199622	37608455	40766891	31598780	40544016	41884649	40181153	40742587	37810648	44623249	34707224	41140134	41285990	41437860	38696318	40524717	42014972	38805221	38831064	33987033	41856077	39727537	43179188	39291910	45578276	37142615	46482313	44155044	45164503	42550971	43734273	40524717	40461795
C38:6 PC plasmalogen	100004022	100604836	111635596	113028895	105992494	106375958	121826232	89611019	94023192	112553790	107622994	103439956	122798569	117817269	123332062	102746503	94090540	95347647	82959668	98226307	104287211	91749657	81256466	106097003	109636227	75624939	100004022	99829592	85799332	98461976	92322897	99206769	101903105	93859406	88278882	96567222	74185661	92915247	108815435	106740315	103489307	96292199	109112029	92415770	104732900	100812733	101392074	97379510	100004022	102310286	88024000	95138528	80821568	98197837	95921601	102651817	90551668	107759696	93439637	105813501	112048982	118320214	107409368	108220597	100004022	99033888
C34:2 PE	4614803	4491168	3592052	3569707	3145158	3234875	4735100	4135752	3983676	4644283	4794132	4837158	3959065	3996481	4504209	3992335	4186857	5120073	6324449	5010357	4514619	6444597	5593319	5342177	4046148	4673109	4614803	4761653	3771524	4541034	4058141	4147545	4708502	4529525	4290731	5712318	5082105	4143730	4164701	3951440	4129777	3848556	4295381	4036781	3710389	4197942	4105646	3807527	4614803	4487947	5070979	4507627	3980861	3819476	4365386	4908828	4072958	5085436	4029174	4848127	3577265	3590955	3245974	3312559	4614803	4391280
C34:0 PE	2306051	2220115	2536185	2622465	1966959	1914658	2632446	2022171	2882323	2336056	2465853	2600378	2183573	2504239	2626102	2044524	2382036	1820966	1983321	1982060	2232673	2115787	2437293	2155242	1704264	1872783	2306051	2262165	1687845	2420829	1999232	2027424	2407648	2520451	2130999	2134520	1818611	1886887	2492621	2484108	2490712	2326670	2614529	2161037	2625171	2287190	2360780	2503349	2306051	2355602	2101636	2180106	1919010	2635467	2349650	2093673	2621365	2319806	1996506	2040663	2537740	2440355	1779925	1974661	2306051	2377821
C36:4 PE	7477421	7344090	6476651	6446031	6640962	6774730	7785095	6481486	5982938	8233601	8206925	8349142	6978164	7494959	7984942	6566479	6132757	7725715	8742324	7284079	7608761	8744006	8379101	7673443	6502831	6979778	7477421	7385291	5757051	7029755	7013176	6417205	7824590	7479235	7194232	8623844	7517560	5947816	6861031	6702341	7045058	6717880	7648037	6844616	6845280	7460194	7321838	6746087	7477421	7271008	8339527	7049710	6344821	7307150	6995759	7233056	7116891	7471918	6263849	8155586	6437709	6401499	6681984	6478766	7477421	7427972
C36:2 PE	13435742	13218204	13166517	13469333	12751120	13215509	13762221	13721814	12724356	14922501	15764759	15650545	12330626	12409603	13124922	11953447	11190192	12706664	16602756	12337525	11500132	17453491	14232501	12034468	10372093	12720864	13435742	13279160	12185376	13953759	13576526	12250625	13583697	12034458	12332254	13587950	14736435	11072105	12809720	12445066	12981977	12361811	11999650	11727027	11355952	14123633	12766829	11422137	13435742	12700696	13857732	12575689	10747911	10900596	10712105	13337995	11984637	14418785	12351921	13773334	13312609	13305077	13242282	12901068	13435742	13347339
C38:6 PE	16677139	16466211	8051880	7992499	9211776	9142754	16544767	14825382	11989672	16607942	16442716	16949879	14482981	15924872	16326135	14785769	14653196	17444110	17228357	16110068	16375193	18712503	19887057	17891472	16173389	15624500	16677139	16068630	13911166	15053343	13063658	16521410	16756032	18104526	17418415	19610640	15192962	13845898	17229694	15944854	16814286	15307598	18673385	15905925	16503953	16539062	15918261	17360133	16677139	16588038	18439572	15116013	15559314	17130502	18504703	16681282	16733771	17519959	14482489	16808799	7987770	7949102	8881005	8642878	16677139	16388814
C38:4 PE	16569259	16350119	18253594	18012556	19319107	19342719	18413154	16476619	13523588	20068637	19677873	19284786	16692711	17836501	19118606	16477391	12355109	15015349	15135155	14023026	15396616	16816878	15430042	14362585	13234003	14401761	16569259	15812842	13744694	15849461	15803921	14765410	16653517	15086035	15031337	15486967	15493256	12488656	16688278	17823826	18373939	17787065	17818730	16726557	18934495	19896776	18415303	16825957	16569259	16486357	17050221	14516122	13873377	17508752	15057975	16007197	16599432	15979749	15772020	17307644	17908447	17843487	19122086	18819643	16569259	16170112
C40:6 PE	38136006	37010787	24084793	23538691	25136065	24614722	35397207	37476409	33992612	44133163	44654256	43286255	32402678	35417831	36271082	34147547	28875955	33626054	38895000	32251043	30375899	43988697	40536312	33930778	29636997	37144969	38136006	36857354	35234888	41727261	36925887	40553820	42861546	40877885	37521650	38047646	38576747	33138468	38901162	36965424	39517367	39912297	41976290	38126503	38738275	45704935	39412439	40083040	38136006	38205149	39721558	33170315	30344304	36144831	34462313	39909480	37923341	37737043	34145934	35766968	23021150	23562944	24914397	24763646	38136006	37569505
C34:3 PE plasmalogen	1165672	1167558	1816312	1832174	1039449	1039072	1073652	977271	2348789	1128402	1118986	1192884	1027140	1023310	1121637	861501	1475507	978512	1361659	973152	955048	1086699	1024194	1075237	905415	860442	1165672	1133056	1029413	1033203	1196502	951314	1056321	1056718	1004767	1107564	1119167	1450143	958359	1099262	1057320	1093688	1136111	986099	1029384	1210399	1024131	1013943	1165672	1116484	1160384	1480511	821048	1011010	1013511	1259482	1285165	1140158	991079	1152313	1826176	1793008	1062295	1014834	1165672	1208094
C34:2 PE plasmalogen	1815324	1805716	6409430	6509101	2313143	2337575	1374010	1264631	6105409	1106790	1167000	1137885	1334542	1390894	1392982	1201280	3783326	1440707	2259544	1310080	1417552	1319042	1469779	1805104	1253283	972561	1815324	1739108	1600195	1238357	1651424	966478	1195322	1380470	1268847	1354405	1474038	4057154	1314740	2124634	1407893	1926068	1643419	1369737	1605023	1350265	1204577	1644919	1815324	1728808	1431476	3461116	1289526	1540733	1832777	2548983	3033104	1608871	1610438	1403657	6492724	6420621	2305844	2249490	1815324	1830637
C36:5 PE plasmalogen	2154436	2087953	2245727	2164808	1629179	1580566	2081039	1683072	1906955	1859367	1979500	2089825	1906885	1767096	2699305	1904107	2302577	2147619	2218089	1961244	2327657	1879561	1899706	2434114	2056002	1748859	2154436	2061272	1892329	1711900	1800363	1736711	1957670	2442882	2308188	2317926	2692851	1969370	1740412	1809559	1874140	1857091	2216009	1973848	2104112	2392808	2019099	1949933	2154436	2183747	2777044	2499899	1802234	3079119	2187613	2669994	2307184	2274424	2302065	2494399	2066928	2085882	1627518	1649725	2154436	2154423
C38:7 PE plasmalogen	30605687	29782837	22587900	22326615	23754785	23205028	29972957	26201801	27307033	30880053	31679008	30728529	28822144	29400365	32418999	25901907	29175739	32465956	30056724	30793277	31396445	32252045	30046209	33199692	31713464	27665462	30605687	30061579	26686171	29665073	26839918	31329197	31278934	32194857	29334430	32813327	28729738	29587365	29338336	27713793	30139896	28079341	31581863	27962378	28958979	31402457	28397893	28188255	30605687	30172480	32929290	30220422	28572772	32293477	31727628	33200922	31747734	31299525	27482681	31957982	21708747	22131018	23482328	23502073	30605687	30085658
C38:6 PE plasmalogen	83572296	80974301	70081986	69402379	66026398	65309347	85779580	73408528	83538086	89615296	90079846	88589228	82496540	80156169	90305132	74644616	79719800	83122254	82630412	77017671	81641909	87056976	79024845	84324099	79206600	72382883	83572296	81330928	78645352	80344899	76050818	85757215	86122983	82938441	76346377	85917155	77797557	75836778	82255997	81140296	82924294	77730502	89736051	80601649	81280224	88318233	77564301	77645838	83572296	83399379	87503442	85714638	73517757	89343930	82821909	87691690	83245503	83153841	74720351	84042480	68066483	68548968	65732060	65771282	83572296	82373477
C38:5 PE plasmalogen	4569412	4474136	5883356	5838659	4423775	4420633	5075020	4090078	4973354	4426312	4551440	4833013	4460556	4483444	5727933	4498792	4737393	4222618	4369803	3778900	4547096	3949387	4270807	4431851	3968056	3574828	4569412	4557435	4102112	3748491	4008831	3893581	4213327	4324899	4159208	4313265	4939115	4110113	4324044	4370855	4426653	4336248	4706526	4703970	4831268	5276867	4502100	4504560	4569412	4479942	5132735	5063759	3806846	5570489	4441419	5135415	4742451	4754459	4772669	5034510	5871124	5787097	4417096	4395306	4569412	4592756
C40:7 PE plasmalogen	30388957	29246404	30733579	31644695	32859543	32720837	35603579	28770872	27498269	30631032	31895010	32738276	31000549	34524507	34247058	31455589	28709956	30811905	26206936	29765428	31790594	29599130	30224118	30197376	28678978	24880536	30388957	30027936	25641635	29553628	26431877	28186361	29288873	27562717	26834453	28839357	28151797	28051427	30601456	31042244	31283433	27636939	31050002	27882025	31675051	28430798	30050333	29577932	30388957	28596483	29606110	27162585	26846594	29658320	30239114	29594710	29802128	31538002	28367880	32415951	31186595	30757262	33034300	32675123	30388957	29855271
C36:3 PS plasmalogen	117965	120626	66247	76801	88019	99736	156396	108849	103874	160338	147443	159336	114144	95365	103733	73444	129055	127091	158376	137973	109343	221633	106538	170780	78069	96344	117965	116079	66465	120683	89173	62798	133680	146177	128172	196087	99716	84980	90444	62873	96752	71965	67748	98546	77145	79526	100481	83978	117965	112629	166198	118245	102600	114166	93155	123393	126077	66227	73153	100915	62687	59675	71215	78439	117965	105247
C36:2 PS plasmalogen	124328	135364	179279	162698	103962	93047	139256	115624	144821	177869	130031	159945	119225	67923	115914	78050	128642	100267	158199	106689	126708	185154	240570	186723	106264	94648	124328	117246	69545	117555	92562	98985	131396	189137	143394	174456	103846	97965	107648	78719	103086	79626	107808	119848	103612	103807	106420	108466	124328	121480	139266	136895	100667	118191	107506	140044	140399	69261	72819	94065	148494	148882	74776	79724	124328	116620
C14:0 SM	1071	880	25535	24985	12433	12775	610	nan	nan	3999	835	3345	nan	nan	nan	3142	10610	nan	1354	nan	nan	3895	2350	3203	nan	nan	1071	nan	nan	nan	nan	nan	nan	3206	1676	nan	1673	nan	5076	nan	nan	nan	10886	nan	3028	nan	nan	nan	nan	nan	nan	1888	3537	nan	5746	2547	nan	nan	nan	nan	63214	66908	35826	40282	nan	nan
C16:1 SM	496012	490807	854780	837483	512029	501548	571087	384997	1088770	543645	578716	566160	465195	452454	611812	436930	714287	443482	290094	373789	553789	465515	601841	842228	398402	264200	496012	488864	382737	421547	380542	345139	515481	649924	406480	365522	454203	460575	443302	405040	442472	436633	713274	449597	506321	456708	509292	496610	496012	480718	438775	728553	369505	495696	457165	520721	491477	462758	347507	457607	875597	882934	506206	522705	496012	491842
C16:0 SM	9305291	9003884	11103380	11092533	9003829	8926317	11912442	8112856	8984242	11271483	10988450	10299379	9167844	8830041	12332459	8689929	9546844	8278817	4704641	7333757	9990626	9646248	11346924	12284657	7380344	6068228	9305291	9385300	7306808	8235656	6934674	7680904	10030930	10945255	8186547	7405510	9035554	6822325	9339405	8453006	9731833	8652654	12470883	9471407	10118992	10156599	9738210	10452933	9305291	9221124	9649114	11903303	7217707	10665739	8976010	10205538	9013870	10451428	8426713	10876879	11031744	11583205	8918180	9080947	9305291	9062725
C18:1 SM	2457882	2450959	2276817	2281678	2277638	2243717	2848419	1845882	2346815	2731631	2711267	2497033	2303535	2391043	3079870	2069865	2724836	2747234	2516381	2513570	2898845	2834701	3012902	3533101	2407481	1730620	2457882	2544672	1509252	2210245	1694275	2116838	2498655	2994551	2293003	3015578	2144735	2326784	2428847	2504992	2500353	2193271	3116978	2194834	2408488	2288194	2329619	2497783	2457882	2455325	2630091	2880794	2218166	3010236	2761089	2579501	2613915	2773379	1964798	2944458	2253998	2196207	2257344	2202085	2457882	2500378
C18:0 SM	35231501	35308715	31197591	31329488	41601202	41470618	43519176	30261237	18815556	36317003	35710137	34178061	36720949	34563044	44645421	34369534	33399753	38416718	34250271	36701688	40011270	45734945	45055062	39399858	37200768	30631685	35231501	36215344	24255164	31838002	24480599	33284878	34679056	37101796	35367564	43776364	33417017	28167968	39746632	41766873	43276734	32559816	37400670	31784617	38943418	36986462	34340485	36379670	35231501	34773904	39679078	35090068	38728890	42443428	42862659	37633114	36121233	49935755	36523204	48527575	32169858	31311486	43358313	42359449	35231501	35639666
C20:0 SM	841328	871234	1424685	1408666	1135901	1176317	993012	794840	700775	898769	917765	995666	859411	727382	1179271	1015492	886880	760161	1094708	715140	807420	1012894	1070724	874693	844414	872487	841328	900748	766555	805344	785840	749827	906244	1003169	843051	1016079	1081607	705629	996813	1035398	1005278	957539	979837	934945	1095585	1164412	993831	936699	841328	871096	993266	1010206	847932	998996	923499	1052388	900779	1038277	919877	1119674	1514751	1472733	1329625	1257519	841328	822090
C22:1 SM	759457	760920	1567072	1475907	585507	587307	647078	592485	1637641	785281	881807	873696	505061	586884	781993	539481	1079508	533152	1198841	566234	704020	782729	950075	975509	529952	547813	759457	722905	600746	691654	695287	529639	805575	935670	580544	773714	793449	1096940	624956	678119	647137	745324	1081935	694553	797906	757974	737711	786121	759457	755995	716212	1204949	452952	844728	666538	844527	888327	709715	557036	671818	1616600	1447350	584980	562891	759457	724607
C22:0 SM	845933	815243	2163461	2036075	1112805	1078317	799878	774008	1103801	762752	820645	900535	717439	688932	1208714	1034026	1214490	792535	1308879	728348	763438	995386	1157510	916038	925438	949843	845933	850177	992467	940231	907566	764265	937911	905871	834927	1005780	1211956	1192686	950292	1025745	1023523	1024908	918793	994014	1298927	1243950	983204	1033523	845933	870535	1014849	1211110	845376	1030875	929413	1323220	1337643	1118681	1049359	1081868	2465952	2243072	1394340	1328664	845933	771446
sphingosine	479688	455690	276971	267862	232672	223233	456568	381809	474137	620606	509092	492098	300389	435989	577463	408620	410356	371088	550166	422782	476785	565636	654063	445001	406141	331186	479688	479093	336744	462349	375625	416741	594545	685701	382217	573544	443636	366665	476261	384926	380460	429481	625239	457546	486731	561012	410966	518169	479688	509686	549081	421705	345912	522223	432058	632298	430956	461045	414312	419732	290718	278153	233318	249999	479688	446894
phytosphingosine	15210	18646	14429	14147	10951	11208	14467	11826	31702	15502	19361	15901	10853	14355	16703	13956	15118	14828	18594	13753	15304	17314	18342	15711	16209	16136	15210	14942	10999	18717	12680	14060	18956	30530	17393	17212	13135	11634	8594	10608	9142	11361	12297	9880	11761	10354	11072	10849	15210	16325	15686	10388	11690	15521	14908	17328	17115	13146	12053	14874	11797	14981	9783	10683	15210	15466
sphinganine	52056	48523	52421	51704	43280	41380	42936	43009	52342	60572	52262	44053	37523	47025	59582	44427	44869	42972	71420	43197	61232	49268	104885	48154	47027	43386	52056	48423	30109	57539	42535	57645	50924	73824	43966	59329	38350	38185	49295	45681	60736	42482	64996	43587	60827	72246	41284	59395	52056	55586	50924	41899	35294	46796	43456	58386	45661	56777	37695	43043	55565	53010	42697	45880	52056	55624
C16:0 Ceramide (d18:1)	406784	394130	708124	708607	528907	556644	446760	298567	204427	358923	305523	337295	329926	320448	468043	323506	304996	326307	188765	261329	380537	358015	435341	340291	336883	253741	406784	361392	317459	299874	301072	328693	375986	437664	318534	309050	405080	244100	357038	328311	324525	354259	324504	322525	315419	389114	367980	372216	406784	374444	411846	377026	376653	346867	388057	385758	244120	490365	402501	417849	705357	746164	502506	552985	406784	486330
C24:1 ceramide (d18:1)	1131705	1120879	1914802	1703473	2123006	2427515	1248955	912517	721174	1166777	1050317	1139024	920673	963563	1272157	1027461	974809	1103967	1199057	1002736	1197511	1155944	1296261	1353310	1417410	1215260	1131705	1165480	1342288	1355795	1097339	1224913	1869059	1740089	1568572	1477464	1321073	940162	1091259	887070	973820	849017	1017282	821297	1055433	1089205	925182	934399	1131705	965493	1177008	864966	903972	927197	1044561	1213187	802631	1090542	985917	1134903	1418540	1514185	1967741	1813447	1131705	1017800
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	formula	mz	neutral_mass	refmet_name	rt
phenylalanine-d8	C9H3D8NO2	174.1356	173.1292	phenylalanine-d8 [iSTD]	6.7
valine-d8	C5H3D8NO2	126.1367	125.1292	valine-d8 [iSTD]	7.4
1-methyladenosine	C11H15N5O4	282.1192	281.1124	1-Methyladenosine	7.67
1-methylhistamine	C6H11N3	126.1027	125.0953	1-Methylhistamine	9.61
1-methylnicotinamide	C7H9N2O	137.0707	137.0715	1-Methyl nicotinamide	8.22
21-deoxycortisol	C21H30O4	347.2209	346.2144	21-Deoxycortisol	2.03
2'-deoxycytidine	C9H13N3O4	228.0968	227.0906	Deoxycytidine	5.98
3-methylhistamine	C6H11N3	126.1028	125.0953	3-Methylhistamine	10.38
3-methylhistidine	C7H11N3O2	170.0916	169.0851	3-Methylhistidine	9.75
4-guanidinobutanoate	C5H11N3O2	146.092	145.0851	4-Guanidinobutanoic acid	7.22
5-methylcytidine	C10H15N3O5	258.108	257.1012	5-Methylcytidine	5.99
5-methylcytosine	C5H7N3O	126.0663	125.0589	5-Methylcytosine	6.11
7-methylguanine	C6H7N5O	166.0716	165.0651	7-Methylguanine	5.77
acetylcholine	C7H16NO2	146.1172	146.1181	Acetylcholine	7.8
acisoga	C9H16N2O2	185.1275	184.121178	Acisoga	5.7
adenosine	C10H13N5O4	268.1037	267.0968	Adenosine	4.99
ADMA	C8H18N4O2	203.1492	202.143	Dimethylarginine	9.72
ala-ala	C6H12N2O3	161.0914	160.084793	Ala-Ala	8.03
alanine	C3H7NO2	90.0551	89.0477	Alanine	7.75
allantoin	C4H6N4O3	159.0507	158.044	Allantoin	3.55
alpha-glycerophosphocholine	C8H20NO6P	258.1097	257.1028	sn-Glycero-3-phosphocholine	10.36
anserine	C10H16N4O3	241.1286	240.1222	Anserine	10.37
arachidoyl ethanolamide	C22H45NO2	356.3515	355.345	Eicosanoyl-EA	2.01
arginine	C6H14N4O2	175.1181	174.1117	Arginine	9.09
asparagine	C4H8N2O3	133.0607	132.0535	Asparagine	7.84
aspartate	C4H7NO4	134.0447	133.0375	Aspartic acid	7.86
beta-alanine	C3H7NO2	90.0551	89.0477	beta-Alanine	7.95
beta-guanidinopropionate	C4H9N3O2	132.0767	131.0695	3-Guanidinopropanoic acid	7.47
betaine	C5H11NO2	118.0865	117.079	Betaine	8.96
biliverdin	C33H34N4O6	583.2538	582.2478	Biliverdin	2.01
butyrobetaine	C7H15NO2	146.1172	145.1103	3-Dehydroxycarnitine	8.75
carnitine	C7H15NO3	162.1118	161.1052	Carnitine	8.78
C2 carnitine	C9H17NO4	204.1219	203.1158	CAR(2:0)	8.66
C3 carnitine	C10H19NO4	218.1377	217.1314	CAR(3:0)	8.33
C3-DC carnitine	C10H17NO6	248.1123	247.1056	CAR(DC3:0)	9.37
C3-DC-CH3 carnitine	C11H19NO6	262.1281	261.1212	CAR(DC3:0(2Me))	8.52
C4 carnitine	C11H21NO4	232.1535	231.1471	CAR(4:0)	8
C4-OH carnitine	C11H21NO5	248.1487	247.142	CAR(4:0(OH))	8.85
C5 carnitine	C12H23NO4	246.1694	245.1627	CAR(5:0)	7.78
C5:1 carnitine	C12H21NO4	244.1538	243.1471	CAR(5:1)	7.87
C6 carnitine	C13H25NO4	260.1853	259.1784	CAR(6:0)	7.55
C7 carnitine	C14H27NO4	274.201	273.194	CAR(7:0)	7.42
C8 carnitine	C15H29NO4	288.2165	287.2097	CAR(8:0)	7.32
C10 carnitine	C17H33NO4	316.2475	315.241	CAR(10:0)	7.13
C10:2 carnitine	C17H29NO4	312.2163	311.2097	CAR(10:2)	7.26
C12 carnitine	C19H37NO4	344.2787	343.2723	CAR(12:0)	6.94
C12:1 carnitine	C19H35NO4	342.2631	341.2566	CAR(12:1)	6.99
C14 carnitine	C21H41NO4	372.3099	371.3036	CAR(14:0)	6.79
C14:1 carnitine	C21H39NO4	370.2943	369.2879	CAR(14:1)	6.78
C14:2 carnitine	C21H37NO4	368.2787	367.2723	CAR(14:2)	6.85
C16 carnitine	C23H45NO4	400.3411	399.3349	CAR(16:0)	6.66
C16-OH carnitine	C23H45NO5	416.3363	415.3298	CAR(16:0(OH))	7.09
C18 carnitine	C25H49NO4	428.3727	427.3662	CAR(18:0)	6.56
C18:1 carnitine	C25H47NO4	426.3569	425.3505	CAR(18:1)	6.58
C18:1-OH carnitine	C25H47NO5	442.3521	441.3454	CAR(18:1(OH))	7.02
C18:2 carnitine	C25H45NO4	424.3412	423.3349	CAR(18:2)	6.64
C20:4 carnitine	C31H54NO4	448.3413	447.3349	CAR(20:4)	6.53
cadaverine	C5H14N2	103.1232	102.1157	Cadaverine	9.75
carnosine	C9H14N4O3	227.1128	226.1066	Carnosine	9.68
choline	C5H14NO	104.1071	104.1075	Choline	8.3
citrulline	C6H13N3O3	176.102	175.0957	Citrulline	8.3
cotinine N-oxide	C10H12N2O2	193.0961	192.0899	Cotinine N-oxide	6.71
creatine	C4H9N3O2	132.0767	131.0695	Creatine	8.27
creatinine	C4H7N3O	114.0665	113.0589	Creatinine	6.47
cyclohexylamine	C6H13N	100.1122	99.1048	Cyclohexylamine	6.45
cytidine	C9H13N3O5	244.0922	243.0855	Cytidine	5.83
dimethylglycine	C4H9NO2	104.0708	103.0633	Dimethylglycine	8.5
ectoine	C6H10N2O2	143.0812	142.0742	Ectoine	8.89
GABA	C4H9NO2	104.0708	103.0633	gamma-Aminobutyric acid	7.59
glutamate	C5H9NO4	148.06	147.0532	Glutamic acid	7.55
glutamine	C5H10N2O3	147.076	146.0691	Glutamine	7.96
glutathione reduced	C10H17N3O6S	308.0905	307.0838	Glutathione	7.79
glycine	C2H5NO2	76.0393	75.032	Glycine	7.86
guanidinoacetate	C3H7N3O2	118.0614	117.0538	Guanidoacetic acid	7.81
guanosine	C10H13N5O5	284.0986	283.0917	Guanosine	5.26
hippurate	C9H9NO3	180.0645	179.0582	Hippuric acid	2.6
histamine	C5H9N3	112.0872	111.0796	Histamine	9.19
histidine	C6H9N3O2	156.0762	155.0695	Histidine	9.29
homoarginine	C7H16N4O2	189.1335	188.1273	Homoarginine	9.14
hydroxyproline	C5H9NO3	132.0655	131.0582	Hydroxyproline	7.83
hypotaurine	C2H7NO2S	110.0273	109.0198	Hypotaurine	7.94
imidazole propionate	C6H8N2O2	141.0656	140.058578	Imidazolepropionic acid	7.43
imidazoleacetate	C5H6N2O2	127.0504	126.0429	Imidazoleacetic acid	8.03
inosine	C10H12N4O5	269.0877	268.0808	Inosine	4.82
isoleucine	C6H13NO2	132.1019	131.0946	Isoleucine	7.08
kynurenate	C10H7NO3	190.0488	189.0426	Kynurenic acid	5.19
L-alpha-glutamyl-L-Lysine	C11H21N3O5	276.1551	275.148122	Glu-Lys	9.64
leucine	C6H13NO2	132.1019	131.0946	Leucine	6.95
linoleoyl ethanolamide	C20H37NO2	324.289	323.2824	Linoleoyl-EA	2.01
lysine	C6H14N2O2	147.1124	146.1055	Lysine	9.31
methionine	C5H11NO2S	150.0579	149.0511	Methionine	7
methionine sulfoxide	C5H11NO3S	166.0526	165.046	Methionine sulfoxide	8.6
methyl N-methylanthranilate	C9H11NO2	166.0855	165.078979	Methyl N-methylanthranilate	1.99
methylguanidine	C2H7N3	74.0713	73.064	Methylguanidine	6.81
methylimidazoleacetate	C6H8N2O2	141.0657	140.0586	Methylimidazoleacetic acid	8.86
methylthioadenosine	C11H15N5O3S	298.0962	297.0896	5'-Methylthioadenosine	4.25
myristoleate	C14H26O2	227.1996	226.1933	Myristoleic acid	1.77
N1-acetylspermidine	C9H21N3O	188.1747	187.1685	N1-Acetylspermidine	9.82
N1-methyl-2-pyridone-5-carboxamide	C7H8N2O2	153.0654	152.0586	N1-Methyl-2-pyridone-5-carboxamide	4.32
N4-acetylcytidine	C11H15N3O6	286.1029	285.0961	N4-Acetylcytidine	4.26
N6,N6,N6-trimethyllysine	C9H20N2O2	189.1587	188.1525	N-6-Trimethyllysine	11.18
N6,N6-dimethyllysine	C8H18N2O2	175.1433	174.136828	N(6),N(6)-Dimethyl-lysine	10.19
N6-acetyllysine	C8H16N2O3	189.1223	188.1161	N6-Acetyllysine	8.35
N6-methyllysine	C7H16N2O2	161.1278	160.1212	N(6)-Methyllysine	9.64
N-acetylaspartate	C6H9NO5	176.0545	175.0481	N-Acetylaspartic acid	4.32
N-acetylhistamine	C7H11N3O	154.097	153.0902	N-Acetylhistamine	7.5
N-acetylleucine	C8H15NO3	174.1116	173.1052	N-Acetylleucine	2.92
N-acetylmethionine	C7H13NO3S	192.0678	191.0616	N-Acetylmethionine	2
N-acetylornithine	C7H14N2O3	175.1068	174.1004	N-Acetylornithine	8.36
N-alpha-acetylarginine	C8H16N4O3	217.1287	216.1222	N-Acetylarginine	8.18
N-carbamoyl-beta-alanine	C4H8N2O3	133.0608	132.0535	Ureidopropionic acid	4.08
niacinamide	C6H6N2O	123.0556	122.048	Niacinamide	3.79
N-lauroylglycine	C14H27NO3	258.2061	257.199094	N-Lauroylglycine	2.41
N-methylproline	C6H11NO2	130.0863	129.078979	N-Methyl-proline	8.61
NMMA	C7H16N4O2	189.1335	188.1273	Targinine	9.36
ornithine	C5H12N2O2	133.0971	132.0899	Ornithine	9.29
pantothenate	C9H17NO5	220.1169	219.1107	Pantothenic acid	3.01
pantothenol	C9H19NO4	206.1376	205.1314	Pantothenol	3.83
phenylacetylglycine	C10H11NO3	194.0801	193.0739	Phenylacetylglycine	2.88
phenylalanine	C9H11NO2	166.0855	165.079	Phenylalanine	6.68
phosphocholine	C5H14NO4P	184.0723	183.066	Choline phosphate	10.78
pipecolate	C6H11NO2	130.0863	129.079	Pipecolic acid	7.96
pro-gly	C7H12N2O3	173.0912	172.084793	Pro-Gly	8.44
proline	C5H9NO2	116.0709	115.0633	Proline	8.09
proline-betaine	C7H13NO2	144.1016	143.0946	Proline betaine	9.25
pseudouridine	C9H12N2O6	245.0763	244.0695	Pseudouridine	4.1
putrescine	C4H12N2	89.1074	88.1	Putrescine	9.37
S-adenosylmethionine	C15H23N6O5S	399.1436	399.1451	S-Adenosylmethionine	10.07
SDMA	C8H18N4O2	203.1492	202.143	Symmetric dimethyl-arginine	9.62
serine	C3H7NO3	106.0501	105.0426	Serine	7.6
serotonin	C10H12N2O	177.1013	176.095	Serotonin	6.28
S-methyl-L-cysteine-S-oxide	C4H9NO3S	152.0382	151.030316	S-Methylcysteine S-oxide	8.55
taurine	C2H7NO3S	126.0221	125.0147	Taurine	6.02
thiamine	C12H17N4OS	265.1113	265.1123	Thiamine	9.77
threonine	C4H9NO3	120.0659	119.0582	Threonine	7.52
trigonelline	C7H7NO2	138.0548	137.0477	Trigonelline	8.86
trimethylamine-N-oxide	C3H9NO	76.0757	75.0684	Trimethylamine N-oxide	8.11
trimethylbenzene	C9H12	121.1016	120.0939	Trimethylbenzene	1.76
tryptophan	C11H12N2O2	205.096	204.0899	Tryptophan	6.47
tyrosine	C9H11NO3	182.0802	181.0739	Tyrosine	6.77
urate	C5H4N4O3	169.0349	168.0283	Uric acid	4.23
urocanate	C6H6N2O2	139.05	138.0429	Urocanic acid	4.57
valine	C5H11NO2	118.0865	117.079	Valine	7.39
vitamin A	C20H30O	269.226	286.2297	Retinol	1.58
xanthine	C5H4N4O2	153.0403	152.0334	Xanthine	3.7
C14:0 LPC	C22H46NO7P	468.3079	467.3012	LPC(14:0)	7.85
C16:1 LPC	C24H48NO7P	494.3238	493.3168	LPC(16:1)	7.77
C16:0 LPC	C24H50NO7P	496.3394	495.3325	LPC(0:0/16:0)	7.72
C18:3 LPC	C26H48NO7P	518.3215	517.3168	LPC(18:3)	7.74
C18:2 LPC	C26H50NO7P	520.3397	519.3325	LPC(0:0/18:2)	7.71
C18:1 LPC	C26H52NO7P	522.3556	521.3481	LPC(18:1)	7.66
C18:0 LPC	C26H54NO7P	524.3711	523.3638	LPC(18:0)	7.61
C20:4 LPC A	C28H50NO7P	544.34	543.3325	LPC(20:4)_hp_a	7.64
C20:4 LPC B	C28H50NO7P	544.3401	543.3325	LPC(20:4)_hp_b	7.51
C22:6 LPC	C30H50NO7P	568.3384	567.3325	LPC(22:6)	7.48
C22:5 LPC	C30H52NO7P	570.3544	569.3481	LPC(22:5)	7.47
C22:4 LPC	C30H54NO7P	572.3599	571.3638	LPC(22:4)	7.64
C24:0 LPC	C32H66NO7P	608.4644	607.4577	LPC(24:0)	7.3
C18:1 LPC plasmalogen A	C26H54NO6P	508.376	507.3689	LPC(P-18:0)/LPC(O-18:1)_hp_a	7.75
C18:1 LPC plasmalogen B	C26H54NO6P	508.3761	507.3689	LPC(P-18:0)/LPC(O-18:1)_hp_b	7.45
C16:0 LPE	C21H44NO7P	454.2922	453.2855	LPE(16:0)	6.24
C18:3 LPE	C23H42NO7P	476.2742	475.2699	LPE(18:3)	6.24
C18:2 LPE	C23H44NO7P	478.2926	477.2855	LPE(18:2)	6.15
C18:1 LPE	C23H46NO7P	480.308	479.3012	LPE(18:1)	6.2
C18:0 LPE A	C23H48NO7P	482.3238	481.3168	LPE(18:0)_hp_a	6.17
C18:0 LPE B	C23H48NO7P	482.3238	481.3168	LPE(18:0)_hp_b	7.78
C20:4 LPE	C25H44NO7P	502.2926	501.2855	LPE(20:4)	6.1
C20:0 LPE	C25H52NO7P	510.3552	509.3481	LPE(20:0)	7.66
C22:6 LPE	C27H44NO7P	526.2929	525.2855	LPE(22:6)	6.07
C30:0 PC	C38H76NO8P	706.5342	705.5309	PC(30:0)	6.68
C32:2 PC	C40H76NO8P	730.5347	729.5309	PC(32:2)	6.65
C34:4 PC	C42H76NO8P	754.533	753.5309	PC(34:4)	6.57
C34:3 PC	C42H78NO8P	756.5472	755.5465	PC(34:3)	6.63
C36:2 PC	C44H84NO8P	786.5949	785.5935	PC(36:2)	6.57
C34:3 PC plasmalogen	C42H80NO7P	742.5711	741.5672	PC(P-34:2)/PC(O-34:3)	6.56
C36:5 PC plasmalogen	C44H80NO7P	766.5689	765.5672	PC(P-36:4)/PC(O-36:5)	6.47
C36:3 PE plasmalogen	C41H78NO7P	728.5553	727.5516	PE(P-36:2)/PE(O-36:3)	5.39
C38:7 PC plasmalogen	C46H80NO7P	790.5697	789.5672	PC(P-38:6)/PC(O-38:7)	6.44
C38:6 PC plasmalogen	C46H82NO7P	792.5813	791.5829	PC(P-38:5)/PC(O-38:6)	6.45
C34:2 PE	C39H74NO8P	716.5188	715.5152	PE(34:2)	5.47
C34:0 PE	C39H78NO8P	720.5502	719.5465	PE(34:0)	6.66
C36:4 PE	C41H74NO8P	740.5192	739.5152	PE(36:4)	5.41
C36:2 PE	C41H78NO8P	744.5506	743.5465	PE(36:2)	5.43
C38:6 PE	C43H74NO8P	764.517	763.5152	PE(38:6)	5.39
C38:4 PE	C43H78NO8P	768.5482	767.5465	PE(38:4)	5.37
C40:6 PE	C45H78NO8P	792.5485	791.5465	PE(40:6)	5.35
C34:3 PE plasmalogen	C39H74NO7P	700.5235	699.5203	PE(P-34:2)/PE(O-34:3)	5.42
C34:2 PE plasmalogen	C39H76NO7P	702.5391	701.5359	PE(P-34:1)/PE(O-34:2)	5.42
C36:5 PE plasmalogen	C41H74NO7P	724.5239	723.5203	PE(P-36:4)/PE(O-36:5)	5.35
C38:7 PE plasmalogen	C43H74NO7P	748.5218	747.5203	PE(P-38:6)/PE(O-38:7)	5.33
C38:6 PE plasmalogen	C43H76NO7P	750.536	749.5359	PE(P-38:5)/PE(O-38:6)	5.35
C38:5 PE plasmalogen	C43H78NO7P	752.5524	751.5516	PE(P-38:4)/PE(O-38:5)	5.32
C40:7 PE plasmalogen	C45H78NO7P	776.5531	775.5516	PE(P-40:6)/PE(O-40:7)	5.3
C36:3 PS plasmalogen	C42H78NO9P	772.5447	771.5414	PS(P-36:2)/PS(O-36:3)	6.69
C36:2 PS plasmalogen	C42H80NO9P	774.5595	773.5571	PS(P-36:1)/PS(O-36:2)	6.67
C14:0 SM	C37H75N2O6P	675.5394	674.5363	SM(d18:1/14:0)	7.25
C16:1 SM	C39H77N2O6P	701.5552	700.5519	SM(d18:1/16:1)	7.2
C16:0 SM	C39H79N2O6P	703.5709	702.5676	SM(d18:1/16:0)	7.18
C18:1 SM	C41H81N2O6P	729.5871	728.5832	SM(d18:1/18:1)	7.11
C18:0 SM	C41H83N2O6P	731.6026	730.5989	SM(d18:1/18:0)	7.11
C20:0 SM	C43H87N2O6P	759.6317	758.6302	SM(d18:1/20:0)	7.05
C22:1 SM	C45H89N2O6P	785.6482	784.6458	SM(d18:1/22:1)	6.99
C22:0 SM	C45H91N2O6P	787.6635	786.6615	SM(d18:1/22:0)	6.98
sphingosine	C18H37NO2	300.289	299.2824	Sphingosine	5.78
phytosphingosine	C18H39NO3	318.2996	317.293	Phytosphingosine	5.9
sphinganine	C18H39NO2	302.3045	301.2981	Sphinganine	5.8
C16:0 Ceramide (d18:1)	C34H67NO3	538.5197	537.5121	Cer(d18:1/16:0)	1.88
C24:1 ceramide (d18:1)	C42H83NO3	648.6263	649.6373	Cer(d18:0/24:1)	1.83
METABOLITES_END
#END