#METABOLOMICS WORKBENCH efahy_20230425_000056 DATATRACK_ID:3953 STUDY_ID:ST002634 ANALYSIS_ID:AN004306 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 Hippocampus
ST:STUDY_TITLE                   	Powder - Untargeted HILIC-Positive
ST:STUDY_SUMMARY                 	The goal of the endurance exercise training study in young adult rats (internal
ST:STUDY_SUMMARY                 	code: PASS1B-06) was to perform exercise training studies in adult (6 month)
ST:STUDY_SUMMARY                 	F344 rats, and from these rats collect as many tissues as feasible in order to
ST:STUDY_SUMMARY                 	provide high quality samples for detailed analysis by chemical analysis sites.
ST:STUDY_SUMMARY                 	Tissues were collected from 10-12 rats sedentary control rats concurrent with
ST:STUDY_SUMMARY                 	the collection of the 8-week training groups. The 8-week training group and
ST:STUDY_SUMMARY                 	controls were from the same cohort and same age at euthanasia (either 8). For
ST:STUDY_SUMMARY                 	the older age group, an additional set of controls (n=5-6) were collected with
ST:STUDY_SUMMARY                 	the 1-2 week training group. Rats were either sedentary or underwent an exercise
ST:STUDY_SUMMARY                 	training program. Rats were exercised on the rodent treadmill 5 days per week
ST:STUDY_SUMMARY                 	using a progressive training protocol designed to exercise the rats at
ST:STUDY_SUMMARY                 	approximately 70% of VO2max as outlined in the Table on the next page. Training
ST:STUDY_SUMMARY                 	was performed no earlier than 10:00 am and no later than 5:00 pm over 5
ST:STUDY_SUMMARY                 	consecutive days per week. Training was initiated with the treadmill set at 70%
ST:STUDY_SUMMARY                 	of VO2 max (see tables) and 5 degrees grade for 20 minutes. The duration of
ST:STUDY_SUMMARY                 	exercise was increased by one minute each day until day 31 of training (start of
ST:STUDY_SUMMARY                 	week 7), when a duration of 50 min was reached. Speed and grade of each training
ST:STUDY_SUMMARY                 	session increased in larger increments due to treadmill parameters. The highest
ST:STUDY_SUMMARY                 	intensity and duration of training began on day 31. This intensity was
ST:STUDY_SUMMARY                 	maintained for the final 10 days of the protocol to ensure steady state had been
ST:STUDY_SUMMARY                 	achieved. If any rats were unable to perform at least 4 days of training per
ST:STUDY_SUMMARY                 	week they were removed from the study and euthanized. It is important to note
ST:STUDY_SUMMARY                 	that the starting treadmill speed varied depending on the sex and age of the
ST:STUDY_SUMMARY                 	rat. The initial and maximum speeds were based on VO2max measurements obtained
ST:STUDY_SUMMARY                 	during the pre-training testing of the compliant rats. Rats assigned to the
ST:STUDY_SUMMARY                 	control group followed a schedule similar to the training group. They were
ST:STUDY_SUMMARY                 	placed in one lane on the treadmill for 15 minutes/day, 5 days per week. The
ST:STUDY_SUMMARY                 	treadmill was set at 0 m/min at an incline that corresponded to the incline
ST:STUDY_SUMMARY                 	being used by the training group.
ST:INSTITUTE                     	Broad Institute
ST:DEPARTMENT                    	Metabolomics Platform
ST:LABORATORY                    	Clish
ST:LAST_NAME                     	Clish
ST:FIRST_NAME                    	Clary
ST:ADDRESS                       	415 Main St, Cambridge, MA 02142
ST:EMAIL                         	clary@broadinstitute.org
ST:PHONE                         	(617) 714-7654
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Rattus norvegicus
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=0199m_MoTrPAC_PASS1B_HP-PREFA01.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFB01	Group:QC-Pooled | Timepoint:0 hour | Sex:-	raw_file=0199n_MoTrPAC_PASS1B_HP-PREFB01.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_Sed01	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0199o_MoTrPAC_PASS1B_HP-Sed01-HIP.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_Sed02	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0199p_MoTrPAC_PASS1B_HP-Sed02-HIP.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_IPE01	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0199q_MoTrPAC_PASS1B_HP-IPE01-HIP.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_IPE02	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0199r_MoTrPAC_PASS1B_HP-IPE02-HIP.raw
SUBJECT_SAMPLE_FACTORS           	BC49E4EF-E2FE-4269-BAF0-461F768BD95D	90217015205	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0200_MoTrPAC_PASS1B_HP-90217015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	0BD282C7-7832-4581-9089-08A32D557034	90218015205	Group:Training | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0201_MoTrPAC_PASS1B_HP-90218015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	955498F4-70A0-4D50-A2BA-619A8FED8FEF	90222015205	Group:Training | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0202_MoTrPAC_PASS1B_HP-90222015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	CFE06932-9314-4BCC-B2D9-73883D5FCDFB	90223015205	Group:Training | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0203_MoTrPAC_PASS1B_HP-90223015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	3719CB62-B551-49BE-94A0-E51DFE13D30D	90225015205	Group:Training | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0204_MoTrPAC_PASS1B_HP-90225015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	F65955CE-E49F-48C7-B861-02A2FDF6F9B8	90227015205	Group:Training | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0205_MoTrPAC_PASS1B_HP-90227015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	0559B193-BED3-4170-B045-10A2B6441CB6	90229015205	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0206_MoTrPAC_PASS1B_HP-90229015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	90CFE5A4-76FE-4458-A2B1-A66F0B60118E	90232015205	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0207_MoTrPAC_PASS1B_HP-90232015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	F0D83B29-8EFA-4CDE-B1AA-2358AC220ECF	90237015205	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0208_MoTrPAC_PASS1B_HP-90237015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	FCE9ABE6-B60B-4934-BAE5-56AF8B11ECEC	90239015205	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0209_MoTrPAC_PASS1B_HP-90239015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	1628FB23-6F66-47D4-8D82-63C87726F0FD	90245015205	Group:Control | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0210_MoTrPAC_PASS1B_HP-90245015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	69FD4884-786D-4F2A-97B1-6174FBD25D60	90248015205	Group:Control | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0211_MoTrPAC_PASS1B_HP-90248015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	0D5071F5-D166-4CF1-BE8B-EB4DF6E04C0E	90251015205	Group:Training | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0212_MoTrPAC_PASS1B_HP-90251015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	07AF7369-F082-4CA7-99D5-D973F4A162C9	90252015205	Group:Control | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0213_MoTrPAC_PASS1B_HP-90252015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	2479BEE5-2A38-4D09-B15B-B1715F561A9F	90254015205	Group:Training | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0214_MoTrPAC_PASS1B_HP-90254015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	0A4A7935-3AF4-463F-84E3-DCF07671509D	90258015205	Group:Training | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0215_MoTrPAC_PASS1B_HP-90258015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	04C84D7E-FC8C-422F-AE4B-CAFADB63407B	90259015205	Group:Training | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0216_MoTrPAC_PASS1B_HP-90259015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	F9BEE1FA-E2DB-4BE4-A79C-99D585D6FD17	90265015205	Group:Control | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0217_MoTrPAC_PASS1B_HP-90265015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	A77AC89A-1D9E-4516-9DA4-2BE99C8126EF	90266015205	Group:Control | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0218_MoTrPAC_PASS1B_HP-90266015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	2B969165-1A52-43AA-8FD9-39AFA62F094F	90267015205	Group:Training | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0219_MoTrPAC_PASS1B_HP-90267015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFA02	Group:QC-DriftCorrection | Timepoint:0 hour | Sex:-	raw_file=0219a_MoTrPAC_PASS1B_HP-PREFA02.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFB02	Group:QC-Pooled | Timepoint:0 hour | Sex:-	raw_file=0219b_MoTrPAC_PASS1B_HP-PREFB02.raw
SUBJECT_SAMPLE_FACTORS           	22D700B9-EDD0-4BC8-8155-EB9C39417F81	90280015205	Group:Training | Timepoint:4 weeks of training | Sex:Male	raw_file=0220_MoTrPAC_PASS1B_HP-90280015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	1CA4210C-3CE6-4A5A-996B-673EBDEB3B81	90281015205	Group:Training | Timepoint:4 weeks of training | Sex:Male	raw_file=0221_MoTrPAC_PASS1B_HP-90281015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	9F3E1040-D409-421E-B635-2572DC20ED89	90283015205	Group:Training | Timepoint:4 weeks of training | Sex:Male	raw_file=0222_MoTrPAC_PASS1B_HP-90283015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	569A9229-04E8-414A-A195-FE9E8F1B66AB	90289015205	Group:Training | Timepoint:4 weeks of training | Sex:Male	raw_file=0223_MoTrPAC_PASS1B_HP-90289015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	E4271AF1-899A-4A65-9D8D-BF18CEE3F1CF	90292015205	Group:Training | Timepoint:4 weeks of training | Sex:Male	raw_file=0224_MoTrPAC_PASS1B_HP-90292015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	2E37478F-525F-4E5E-A882-EE75FD0CFB29	90406015205	Group:Training | Timepoint:4 weeks of training | Sex:Female	raw_file=0225_MoTrPAC_PASS1B_HP-90406015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	A9CE3E3D-31A0-4443-8A7F-8FD831D79248	90410015205	Group:Training | Timepoint:4 weeks of training | Sex:Female	raw_file=0226_MoTrPAC_PASS1B_HP-90410015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	3D5BC47C-BB3D-45A2-8DB8-D7ADCD51997C	90412015205	Group:Training | Timepoint:4 weeks of training | Sex:Female	raw_file=0227_MoTrPAC_PASS1B_HP-90412015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	89D6F615-D17C-4EB9-88EB-A602940FF179	90416015205	Group:Training | Timepoint:4 weeks of training | Sex:Female	raw_file=0228_MoTrPAC_PASS1B_HP-90416015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	FE012DC0-AF32-4C70-A4D4-F042B8BC4EC6	90420015205	Group:Training | Timepoint:4 weeks of training | Sex:Female	raw_file=0229_MoTrPAC_PASS1B_HP-90420015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	6D680EA2-C62B-4A35-8B6E-2ED6A79CB017	90421015205	Group:Training | Timepoint:1 week of training or control time | Sex:Male	raw_file=0230_MoTrPAC_PASS1B_HP-90421015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	53F914B0-FD4F-4340-84A6-48341EAB3798	90422015205	Group:Training | Timepoint:1 week of training or control time | Sex:Male	raw_file=0231_MoTrPAC_PASS1B_HP-90422015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	D350D633-8D95-4783-99F2-BB8294D2EC32	90423015205	Group:Training | Timepoint:1 week of training or control time | Sex:Male	raw_file=0232_MoTrPAC_PASS1B_HP-90423015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	0DBFEB04-1B58-43CF-BAFD-9AA9915B67F6	90426015205	Group:Training | Timepoint:1 week of training or control time | Sex:Male	raw_file=0233_MoTrPAC_PASS1B_HP-90426015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	10E282EB-1DBA-406E-BD5D-81027083A01D	90430015205	Group:Training | Timepoint:1 week of training or control time | Sex:Male	raw_file=0234_MoTrPAC_PASS1B_HP-90430015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	4E974304-21EB-42E8-A729-A7FB6B406E64	90439015205	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=0235_MoTrPAC_PASS1B_HP-90439015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	6527EC12-E7EB-4F17-BF0A-0AC7CD1819A0	90441015205	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=0236_MoTrPAC_PASS1B_HP-90441015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	AEB1611A-F29E-43F8-B9F3-A2BC4F9EB504	90444015205	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=0237_MoTrPAC_PASS1B_HP-90444015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	FDA87A8D-3634-4C42-9A1A-0EA03B58BB01	90449015205	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=0238_MoTrPAC_PASS1B_HP-90449015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	CDCFA3F1-07ED-4737-A36D-15EFEC325AA5	90450015205	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=0239_MoTrPAC_PASS1B_HP-90450015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFA03	Group:QC-DriftCorrection | Timepoint:0 hour | Sex:-	raw_file=0239a_MoTrPAC_PASS1B_HP-PREFA03.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFB03	Group:QC-Pooled | Timepoint:0 hour | Sex:-	raw_file=0239b_MoTrPAC_PASS1B_HP-PREFB03.raw
SUBJECT_SAMPLE_FACTORS           	B73AB139-7210-4498-9CCF-E1DBE6EBA71C	90559015205	Group:Training | Timepoint:1 week of training or control time | Sex:Female	raw_file=0240_MoTrPAC_PASS1B_HP-90559015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	EA5C8932-9325-4DA5-96BB-50CD49CEDD10	90560015205	Group:Training | Timepoint:1 week of training or control time | Sex:Female	raw_file=0241_MoTrPAC_PASS1B_HP-90560015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	0645F621-878C-4C9B-84A6-58862BAA17D9	90564015205	Group:Training | Timepoint:1 week of training or control time | Sex:Female	raw_file=0242_MoTrPAC_PASS1B_HP-90564015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	68083256-8DAA-4185-B446-0CAF600474B5	90567015205	Group:Training | Timepoint:1 week of training or control time | Sex:Female	raw_file=0243_MoTrPAC_PASS1B_HP-90567015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	6A013AA1-4D1E-4B75-B691-6BA22D928E51	90571015205	Group:Training | Timepoint:1 week of training or control time | Sex:Female	raw_file=0244_MoTrPAC_PASS1B_HP-90571015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	B137E81D-A9DE-4E3A-8E2B-AD6C22920B7E	90576015205	Group:Training | Timepoint:2 weeks of training | Sex:Female	raw_file=0245_MoTrPAC_PASS1B_HP-90576015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	DC8B35E8-4AA8-4829-8569-F223D069620C	90578015205	Group:Training | Timepoint:2 weeks of training | Sex:Female	raw_file=0246_MoTrPAC_PASS1B_HP-90578015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	8904857C-2073-4BBA-AC7C-1EC239E5BFF7	90581015205	Group:Training | Timepoint:2 weeks of training | Sex:Female	raw_file=0247_MoTrPAC_PASS1B_HP-90581015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	1F9BD644-303F-43E7-94BE-FF6654306F5E	90585015205	Group:Training | Timepoint:2 weeks of training | Sex:Female	raw_file=0248_MoTrPAC_PASS1B_HP-90585015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	0409BED3-F9FE-4C06-9920-74F5E5CA04A3	90587015205	Group:Training | Timepoint:2 weeks of training | Sex:Female	raw_file=0249_MoTrPAC_PASS1B_HP-90587015205-HIP.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_Sed03	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0249a_MoTrPAC_PASS1B_HP-Sed03-HIP.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_Sed04	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0249b_MoTrPAC_PASS1B_HP-Sed04-HIP.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_IPE03	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0249c_MoTrPAC_PASS1B_HP-IPE03-HIP.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_IPE04	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0249d_MoTrPAC_PASS1B_HP-IPE04-HIP.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFA04	Group:QC-DriftCorrection | Timepoint:0 hour | Sex:-	raw_file=0249e_MoTrPAC_PASS1B_HP-PREFA04.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFB04	Group:QC-Pooled | Timepoint:0 hour | Sex:-	raw_file=0249f_MoTrPAC_PASS1B_HP-PREFB04.raw
#COLLECTION
CO:SAMPLE_TYPE                   	Hippocampus
#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               	ST002634_AN004306_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	90217015205	90218015205	90222015205	90223015205	90225015205	90227015205	90229015205	90232015205	90237015205	90239015205	90245015205	90248015205	90251015205	90252015205	90254015205	90258015205	90259015205	90265015205	90266015205	90267015205	QC_PREFA02	QC_PREFB02	90280015205	90281015205	90283015205	90289015205	90292015205	90406015205	90410015205	90412015205	90416015205	90420015205	90421015205	90422015205	90423015205	90426015205	90430015205	90439015205	90441015205	90444015205	90449015205	90450015205	QC_PREFA03	QC_PREFB03	90559015205	90560015205	90564015205	90567015205	90571015205	90576015205	90578015205	90581015205	90585015205	90587015205	QC_Sed03	QC_Sed04	QC_IPE03	QC_IPE04	QC_PREFA04	QC_PREFB04
phenylalanine-d8	994030	957583	948244	938473	1008522	951777	989479	981970	1073655	1054385	987937	1025416	1018465	1021635	925602	1016591	969663	892005	983521	1002905	940513	969903	938622	1002157	975059	970439	994030	1003772	976644	955007	918608	893583	924708	987977	919037	931479	929707	977701	952424	902201	972632	974587	1027663	960695	984637	943949	992380	974662	994030	1009124	1018188	948843	977968	936534	1025108	901353	956236	873847	935384	879810	942683	920087	952088	960400	994030	982338
valine-d8	473957	468042	481456	466299	484644	481899	468023	464121	493045	464919	488592	452143	484771	497362	428302	447450	431967	390683	442047	457093	447612	415984	387524	475585	456224	453663	473957	481488	466043	458021	448292	442262	428807	423554	433955	439870	438818	448998	437789	452920	415107	464791	490857	462154	477956	440830	445999	464627	473957	472093	487541	481538	425434	465475	522957	448411	434890	462030	506126	450365	497759	491987	509037	500939	473957	477423
1-methyladenosine	116695	117202	116266	116023	122390	120147	120941	120591	106818	91064	125163	101617	112002	126375	130092	106967	95580	104867	108206	104316	136846	91142	94191	127063	99378	102203	116695	111314	97942	111034	114056	113877	108710	60359	131855	103194	114513	109553	117073	143168	97581	128856	117130	121551	117825	128287	97555	113671	116695	115353	117164	132737	105258	146774	125520	105451	113203	122345	127372	129086	124371	122191	123738	120451	116695	115101
1-methylhistamine	39051	39682	42320	41543	27035	26719	26675	41619	39261	35226	30254	19082	35465	33881	32236	23451	31908	48911	32527	44910	45984	18916	20063	39769	41376	39288	39051	40019	25827	32365	36443	35030	38010	131734	67858	24189	30470	34412	22095	36524	33139	27574	33574	38685	35335	47255	29419	35968	39051	39267	41460	34823	41166	38126	31072	50662	51881	41457	52309	49978	46147	45904	32524	32395	39051	39259
1-methylnicotinamide	368053	373595	261771	259930	243298	243883	334590	353403	280116	290775	364016	264521	293900	436263	324220	333994	397425	352728	331649	353029	306700	239420	240544	359133	451680	258793	368053	359472	291018	346269	319139	352680	302697	119218	351663	370232	300809	391988	342524	351026	302015	359058	342044	397114	414778	404591	272210	329224	368053	361553	348717	432413	458611	523640	465838	548925	431531	397688	485948	458199	282999	288796	264073	263942	368053	353895
21-deoxycortisol	21944	19395	47247	50201	74579	68091	4323	37299	19799	7852	66518	21896	12609	19777	12512	19792	37236	26612	2880	9085	12646	1982	3375	6800	10492	16494	21944	23547	38369	50641	26496	35150	65087	17799	21689	56717	15961	13310	46768	54538	40480	26368	40038	13371	28367	43110	42147	34833	21944	24473	9958	13145	24413	37334	32935	22004	13642	18526	53524	12185	74972	67152	98310	100444	21944	23042
2'-deoxyadenosine	32019	31363	86643	89143	35676	35912	34551	30425	23313	30368	38477	26711	48830	34045	28628	45592	26990	46236	32576	33065	50464	18414	28296	51277	27687	18836	32019	30747	19528	30097	29195	29781	20758	1505	41284	35848	31303	47558	28882	43518	24352	23187	26391	21611	27418	30037	25489	23233	32019	32944	34469	27709	20994	24525	26415	34394	21218	27291	28425	31607	43633	41359	33894	37226	32019	32763
2'-deoxycytidine	308023	319656	233711	239001	214170	208407	387644	322847	278262	276513	349072	267840	322154	349674	324995	264395	285283	271137	249951	257575	374441	217937	225678	265231	272799	217741	308023	307322	284649	371465	339347	325099	302704	140334	327991	246114	249975	282819	339485	354526	304698	316561	309586	342449	343144	350309	317529	310270	308023	305310	302600	341127	273759	280387	314253	299940	275240	265173	328496	297214	219048	220620	215843	217612	308023	303332
2'-O-methyladenosine	363587	356311	1176625	1136935	527426	494498	396281	360121	323081	598954	361861	344679	535701	429711	329421	709381	348210	497761	410032	451777	772995	135401	433585	788872	288942	241280	363587	384115	203706	317999	358860	289898	315755	140539	430755	465503	357572	649805	275130	427098	274344	245923	251830	163838	321910	349424	274169	198664	363587	370371	448661	267774	209820	289821	249053	302678	229054	319861	293062	361450	509201	495572	712849	744020	363587	404201
3-methoxytyramine	400	217	447	647	345	555	763	284	475	372	457	205	191	260	337	139	1007	315	670	1141	993	606	78	874	683	826	400	748	417	801	233	281	1208	1088	1655	727	642	421	344	398	681	174	307	147	1324	430	293	438	400	602	352	999	313	65	329	581	329	394	nan	498	901	493	714	673	400	1040
3-methylhistidine	176785	170238	194944	198870	183069	186367	264521	278648	136253	185438	248454	164603	257280	241032	220068	154882	103350	134916	105678	110741	149955	78031	79652	111053	115214	89234	176785	189675	219550	237721	305862	238835	219336	66152	149094	110962	115310	114546	216220	290167	167241	194660	195101	242260	252704	250945	202857	228616	176785	177575	132379	181904	136341	140764	152078	142159	138679	134515	152059	139027	209812	209296	211740	213078	176785	177246
4-acetamidobutanoate	3456	3471	3660	4037	3262	3434	3401	3735	3076	3095	3232	3038	3348	3906	2939	2645	2745	2879	2737	2842	3042	2364	3423	2708	3418	2733	3456	3207	2985	3199	3063	3771	2967	2846	3132	3226	3672	3359	3069	2979	3292	3138	3060	3318	3234	3287	3218	2903	3456	3277	3739	3625	3085	3840	3970	3665	3827	2852	4049	2855	3180	2991	3103	3327	3456	3133
4-guanidinobutanoate	569458	587440	471362	471870	443147	426175	640980	784741	500211	377522	513888	460932	592748	656162	643707	578135	568638	485053	648223	660500	758145	479449	499055	655641	642221	516781	569458	566863	569464	800309	530736	593610	612209	371492	843839	555120	561687	640188	648204	605901	408569	546748	506049	466395	650369	600380	511754	537187	569458	581257	501874	611735	482166	753907	588805	443403	547017	554856	672584	653675	396409	399921	383143	387679	569458	524633
5-methylcytidine	92776	90245	78728	81527	73990	74558	109229	103400	76141	86067	106030	83556	84710	100084	86972	70822	75542	81833	83028	79133	100521	76168	75995	91846	82897	79070	92776	86030	91788	93627	89282	86433	85183	18059	98207	77605	93253	90952	90431	96430	83316	86628	94800	98844	88995	96311	82974	90352	92776	89533	90033	103217	84846	101068	93430	96998	88879	90844	112709	91465	78684	77797	82394	79192	92776	92404
5-methylcytosine	24123	23227	10772	10362	7832	7457	17179	17928	13158	16054	22283	14505	10263	13433	13487	9725	28257	25005	27660	24877	52802	25250	23280	37467	31637	25212	24123	22823	19680	21075	11670	18136	12981	8509	41996	25675	31724	36970	15239	13784	11259	14233	11948	9601	16851	14028	13476	9371	24123	23929	34835	42652	27989	33927	31985	30434	30298	24405	40654	27115	7983	8181	8160	7997	24123	24164
7-methylguanine	13001	12874	14645	14798	13641	14070	13401	13436	10164	11716	12561	11410	12596	13897	12350	11538	10856	12139	13881	13044	17858	10081	11908	15019	13282	10688	13001	13290	10912	13759	13068	13203	11610	6710	16858	11329	13891	14028	13311	13264	10645	12437	10728	11476	11655	15900	10565	11350	13001	12120	12490	16026	12411	16351	15133	13193	13608	13422	15102	12799	13068	12481	14680	14716	13001	11339
acetylcholine	5460013	5476079	5452582	5480390	2460049	2512247	3588364	7210950	2537076	2147641	5308457	3051404	3340631	6583008	5756374	2177481	5098095	4150811	5104962	3855234	4794033	4906827	2123362	2866742	5420014	3286223	5460013	5508770	4152095	5314640	5431477	5450562	5954409	780370	6049676	4636072	6288409	3562625	5770049	4103528	5718147	7883609	5661955	7940441	7008734	7345594	4498091	4176706	5460013	5384604	4062441	7318768	7395399	9024051	7544716	8296111	7213021	5805969	6353135	8375352	3722460	3739842	2689958	2732129	5460013	5413629
acisoga	388414	400745	752023	768425	665240	718080	437746	247490	225692	147983	261782	123609	337634	420260	345380	163348	389570	358656	334801	394659	566257	179563	210393	264875	400833	224884	388414	369689	244467	251022	350684	349593	302637	197842	480870	288805	353069	339294	324929	401693	353412	287453	242140	310307	299097	453336	330267	304305	388414	437966	652914	609271	468522	725867	739506	572477	554151	440638	506472	439662	665834	651920	736173	724783	388414	345298
adenosine	73415089	73260917	74712730	74051071	74141772	72941452	79743619	71252962	69680995	78377442	76993708	78294218	87128789	82108901	70508628	95216643	62041534	95640332	63977719	74512218	100006196	51651238	83390805	102737127	60788206	60822107	73415089	72528299	52259247	62167226	69570306	67321642	57803029	16027306	84023338	85550530	68284438	85613999	66303550	91503650	59863899	62805742	63964280	58376207	66427320	68120139	59058335	55617273	73415089	71941361	65149801	60797473	53650693	64185231	62345603	68295500	56128084	66055342	70120359	67456403	77551730	75391985	77632523	77105468	73415089	74046558
ADMA	6713723	6685795	6617983	6908596	6809555	6355709	8084040	6910599	4179292	4878543	7523768	5309782	7483642	8557426	7110418	5643697	5387522	6490238	5365691	6156264	8103442	4550677	4951011	7945609	6681654	4393848	6713723	6896368	6149953	6832502	6810251	7320981	6063820	1695097	8062746	5706126	6662390	7174410	6755806	7351724	5469156	7009190	5959752	6936961	7579868	7612234	6147763	5875886	6713723	6719555	6049096	9282457	5742541	7069339	7339977	6609862	7193545	6197165	7670579	6271395	6895516	7081098	6893948	6565033	6713723	6723329
agmatine	11725	11470	22383	22263	1451	1632	644	1311	631	453	666	579	2854	730	785	1017	951	897	1101	869	1021	655	667	1671	1475	1774	11725	12072	1188	1450	1002	1262	650	675	915	419	880	831	808	723	816	1246	1128	1037	1093	1160	1036	944	11725	11302	2983	540066	1955	1323	1901	1322	1265	1201	1264	1223	1296	1341	1241	1325	11725	10705
ala-ala	14428	13779	15259	15284	16841	16724	7386	9371	8230	7385	10212	8355	7730	9338	12159	11427	11257	11530	12684	14187	15686	13582	15641	20865	19111	18615	14428	14940	20046	20627	17365	21035	12831	6355	12343	10661	11011	11915	9452	8202	10434	15548	12462	13019	14070	15165	14242	13289	14428	14003	34248	17477	14563	17145	18170	16959	17136	16495	17452	15657	18756	18284	16617	16376	14428	15349
alanine	388652	394903	384014	383275	384162	386606	458736	420513	369961	315637	475125	355686	390476	430141	395145	322996	316479	371971	347066	320785	467918	303117	318739	386750	312949	306682	388652	386360	339772	378986	397854	402682	348652	135410	412470	377864	406315	383975	385767	424956	354786	435908	358822	378898	396028	417628	330946	367464	388652	397357	445450	427731	339738	394834	432183	421153	361468	339337	442032	378061	375045	384806	400130	398720	388652	370170
allantoin	1206	1479	1824	2159	1724	1646	1032	1061	836	1312	1479	1129	1328	1364	972	870	1194	1100	1072	978	1310	854	1079	1033	1052	737	1206	1283	1077	1414	1045	1248	1167	825	1200	859	1097	1099	1113	1220	1191	1209	1135	1330	1348	1320	1147	1252	1206	1339	1071	1601	1284	1120	1403	1348	1268	1114	1194	1112	994	1128	1224	1236	1206	971
alloisoleucine	13891	14194	12629	13131	11966	11525	14278	13361	11953	11034	14105	10344	12246	14683	13174	12067	12844	13011	12279	13485	16055	12464	10641	14795	13327	10970	13891	13652	12241	13389	13102	14030	13167	11745	15940	13176	13246	14454	13396	14294	11435	14540	12980	14329	13542	14104	12067	12993	13891	13840	14746	15193	13061	15204	14940	14454	13967	13038	15807	15558	12171	12017	12018	12072	13891	13529
alpha-glycerophosphocholine	60655278	60884346	69046607	69828159	58148376	58180130	61392719	65523400	50295291	52466527	68831383	58915462	51994460	63098067	62105549	43356014	52016874	51177339	53533584	57111198	58091518	52464335	42955523	60094232	62773250	52604970	60655278	61883763	59691091	70816950	56458416	61466916	58527384	80132995	74428784	47727652	60862133	53298019	61519625	54794447	54660863	61976673	53950802	56119778	63849932	60892990	59939820	55832939	60655278	60373084	55685976	67120124	56898740	62362558	61402919	65264111	68005197	53799643	63818654	57121779	65827723	65599926	57501165	58151285	60655278	60830389
anserine	3859	4348	4368	4939	4588	4104	5045	3554	3499	4430	4597	3392	3847	3575	4162	2976	3045	2358	2916	3768	4232	2245	1706	2484	2620	1331	3859	3797	3959	4937	2458	7213	7225	3178	3056	2020	3514	2828	2818	3837	3764	4612	4814	4650	6510	3564	6309	3797	3859	4042	2380	5287	2099	3973	3500	2919	3239	3485	3733	2807	4257	4727	4177	3815	3859	3226
arachidoyl ethanolamide	11345	10798	16659	18251	15595	16647	12798	16246	18373	7050	14660	5437	2629	9075	5238	11616	15044	4844	7807	20247	12116	2729	1304	4911	15351	4027	11345	10270	17657	24357	13383	21605	16004	15038	20943	13515	15913	7107	11895	10550	nan	12922	8962	8358	26057	28242	25862	9947	11345	15489	32305	22343	5261	29691	27231	11007	7484	9596	14227	15786	15786	18940	16439	17017	11345	11317
arginine	2574691	2583714	3012897	3079256	2529095	2529836	2885932	2883855	1907397	2313160	3164955	2378539	3058860	3059382	2602836	2029688	2239897	2098271	2134887	2067220	3110629	2027392	1967669	3313524	2528931	2109549	2574691	2593489	2404503	2774546	2282440	2624394	2243259	1420419	3048094	2328200	2622606	2856829	2413055	2660386	1923171	2360191	2175934	2403435	2729307	2637981	2536803	2392310	2574691	2549398	2234006	2518023	2005776	2715405	2626068	2726379	2831034	2066527	2715700	2037359	2566663	2581570	2624021	2590128	2574691	2577517
asparagine	129220	127454	136273	135064	136469	133573	148678	131705	109727	99163	139856	105013	118933	134877	138803	108507	102776	125729	104980	104447	150814	94519	99242	132087	115681	97505	129220	127986	108515	126188	122688	132245	112196	89913	136187	120710	125523	126448	126550	147165	111266	140841	122713	134090	137065	146981	110167	123838	129220	128676	128699	149153	113931	137631	130292	132441	126856	123946	153860	133137	134756	134757	135169	139029	129220	125508
aspartate	1000752	999873	1062983	1061886	858022	844315	969166	1045026	810673	885379	1068999	828680	1052243	1130403	969918	786652	771062	1045476	841647	953192	1033773	724325	780846	961244	972876	941011	1000752	992565	1004402	941306	1174588	1145837	1130855	791018	1127351	947452	955663	1014707	864102	1015759	779600	964700	880821	1063050	926032	1007085	1074243	1001637	1000752	993307	927968	992355	869475	1131069	1062443	1110261	993288	1026059	1043869	930567	1039857	1058257	920822	937913	1000752	977639
beta-alanine	22442012	23203551	20632330	20484162	18434882	18394249	24153819	24099416	19693544	19156728	25795227	19271715	22308151	24353543	20966640	17563406	17738337	20341680	19512677	18448598	25928723	17305960	16806849	21233158	18600920	17397937	22442012	22277650	19369510	21642518	23256448	24098552	21190567	19257373	24511889	21033606	22628333	20899511	20494732	23064980	20031263	24325893	20472950	22571637	23370544	23779651	19486147	21365777	22442012	22060729	24035186	24556703	20815677	23371673	23629082	23312239	21552085	20104020	23436609	21501227	20160341	20241767	20477389	20756370	22442012	22889801
beta-guanidinopropionate	23122	23314	17387	17539	14894	14915	24046	24121	20231	18429	24128	22737	20879	25654	19222	17674	21028	19016	21754	25339	31533	19249	15655	26586	24766	18282	23122	23014	17340	23127	18890	18231	18466	30852	35184	21036	29965	25834	18972	19239	13342	16680	15308	16706	20952	20060	17216	15267	23122	21135	23374	29606	20294	22725	25204	23606	22155	22226	27900	26884	13569	12801	13422	13213	23122	22478
betaine	5951509	5933044	9368899	9318209	5213326	5065592	6425912	5027895	5262246	5290321	6048712	4755779	5205194	5577753	5883851	4133639	6312009	5179907	5619731	5951155	8347490	5183245	5474635	7285891	5041131	5008624	5951509	6001996	4802308	5866778	4563371	4979007	5066912	7201008	6312964	4994984	5668910	6875931	5022302	5407313	5655346	5119545	5060347	6065992	6167706	6106701	5711867	5747634	5951509	5979895	6059191	10330286	5302612	5869832	6130789	5966288	6011988	5537796	7092901	5409273	5273191	5210446	5221925	5188450	5951509	6041951
biliverdin	1782380	1860752	2543135	2624661	2594977	2879975	2807721	1426449	2148245	3442234	3002243	2055201	2177048	3034555	972692	942461	1366679	604126	1397346	1157922	1590232	652749	1079930	1740679	1170666	666412	1782380	1769850	2547004	2768659	1593751	1281051	1330530	474924	2796997	1183700	1094925	1586392	1541884	1381714	1309243	841205	1433637	2050093	3070255	2031365	1998977	1573765	1782380	2009611	1628135	3193568	933479	1462014	1980391	1868661	2224970	1616109	2643324	1913505	2329967	2331691	2338309	2356307	1782380	1831470
butyrobetaine	4984985	4924476	4453937	4508434	3995375	3998447	5042389	5269373	3858154	3972868	5489939	4607754	4494170	5360292	4782607	4081031	3924010	4647610	4452278	4315291	5374185	4174695	3991743	5043178	4918195	4177272	4984985	5005186	4691101	5087010	5046937	5469534	4897779	1402409	5702809	4795387	5099884	5216908	4739982	5204106	4295004	5260897	4550713	5143747	5032520	5516290	4290709	4333633	4984985	4974758	4612856	5265614	4939409	5766665	5212006	5318140	5189147	4632255	5554112	5065286	4274813	4246755	4273712	4252484	4984985	4922132
carnitine	27247691	27255766	26956776	27045253	26238088	26166604	29296865	27425461	23986966	26715581	31995491	25149724	28206228	30843945	29718661	27176149	21711998	25034214	19613550	20775560	28977802	18244350	19951734	29600609	22490742	16453471	27247691	27302051	28503340	32103643	28977498	33179523	28761246	29397585	27234404	24005815	24063306	26357587	29463371	31920926	25289376	30756245	28893112	30178429	30897997	33816520	26375556	28150704	27247691	27133927	22319826	26106646	22316540	23898115	19574944	22780182	23536692	19649494	24341872	22814736	26396196	26243433	28690377	28641095	27247691	27286840
C2 carnitine	29040459	29288149	34516607	35088865	27544698	27588177	34077684	34219077	26576999	24630689	35327709	27804670	27964857	37475223	31654323	17654700	26307515	18645091	23144866	25242070	24908242	21831260	14999658	23000281	27946702	19874615	29040459	28818934	27667399	36807306	31496058	33194120	31577980	21792406	30112616	18245330	26842831	21632487	34610885	29591918	27403381	32591006	28828750	33258589	36059382	37420732	30804236	30705464	29040459	28973794	25312145	30090507	25491536	26885728	26659565	27460393	27685080	21946243	27669880	27156894	29999792	30036979	26823832	27189690	29040459	28831461
C3 carnitine	670009	667354	841734	817827	583268	562397	1009567	1006270	586474	507258	974024	613277	592841	886749	777126	303338	687840	333872	673848	507509	593972	645232	308707	400552	540243	449488	670009	674322	713416	854735	805088	848856	759689	392537	580754	384108	700562	348991	897344	703996	770825	872026	710627	849569	884904	907528	626932	704881	670009	665929	545699	755174	522447	590124	491879	659313	615087	568451	592220	646041	743014	748557	552832	554175	670009	672983
C3-DC carnitine	388518	395026	424962	379545	363742	340632	479247	379830	290797	316338	426308	359249	446884	525675	490968	354622	334669	364217	335674	391341	371899	273609	267848	424330	400257	239143	388518	386485	399217	451645	437975	473816	422667	250690	464660	322268	385076	399280	448695	437266	321121	481363	380396	411480	461832	515964	379900	383422	388518	402273	325962	403594	281630	370956	339682	304295	343553	294480	345149	340022	344429	336924	381974	384356	388518	374355
C3-DC-CH3 carnitine	53031	53439	70480	68658	56648	56803	71815	52871	36110	31120	82645	36600	55575	81353	65168	41617	31133	39763	30297	33484	60445	23036	18855	53088	43129	21550	53031	52670	45741	60618	59270	61004	48687	27825	55710	31555	44741	46500	53806	70391	34730	62374	43945	54806	57322	72172	53107	61054	53031	52794	44750	71917	35325	58341	53481	43119	48136	42317	62031	46749	67712	68363	65524	62373	53031	56246
C4 carnitine	1309967	1309567	2146273	2176686	1687217	1681417	1456295	1449695	872432	936737	1547667	1033671	996232	1550951	1370496	740879	1194824	752527	1069619	1223704	1053313	1168646	575661	943453	1437516	948200	1309967	1319610	1264314	1867614	1411372	1435961	1570447	990221	1494737	863482	1253242	861052	1546054	1199675	1494570	1605339	1276458	1428428	1568068	1774697	1364778	1365856	1309967	1263720	908476	1368189	1370610	1444039	1358927	1145721	1278274	1217685	1310845	1406684	1689953	1670193	1583671	1616597	1309967	1312114
C4-OH carnitine	471093	476552	637077	664692	582341	587501	799910	581431	419502	409323	574263	446690	560857	626397	471176	373736	464328	301533	460416	561961	498927	341722	261062	458482	401498	324752	471093	472167	364691	504295	573261	479939	502181	362912	557491	323517	447914	314939	527990	574266	467026	453590	379074	456745	554318	493373	522511	451604	471093	474947	572670	417114	325308	353055	460511	521490	385272	379952	447170	430463	602944	585604	611880	617907	471093	483004
C5 carnitine	347570	352572	630430	639887	674613	673635	428668	365069	305655	362715	404233	322790	299343	430431	330670	259738	336124	231448	291487	361776	326809	277191	193400	340480	414385	259394	347570	338755	314431	515545	313195	369609	291490	292033	393384	205341	305422	265080	439864	344315	329722	388226	366860	335608	399257	463573	323198	341512	347570	340432	258382	311985	334990	291468	276605	305556	300627	274541	373801	349827	495001	493792	601180	611179	347570	338101
C5:1 carnitine	6529	6524	8217	8401	8407	7975	7977	5708	5003	4733	6301	5156	5825	9752	5694	5374	5844	5055	5056	6694	6867	4113	3178	6305	7103	3357	6529	6921	4736	7032	6417	7768	6101	5025	8821	4443	5934	4810	6768	6656	5454	8027	6361	5789	7250	7909	5967	6345	6529	6471	5828	5258	5906	6131	5677	6624	6428	5511	6700	7218	7940	6863	9050	9076	6529	5949
C6 carnitine	42481	38739	63887	63003	56674	54993	43511	40659	40313	43295	36281	41298	39882	52115	46171	34116	50510	27016	42158	50840	31382	45354	24793	30266	40516	42037	42481	37894	43343	54248	44151	39046	60288	44975	42918	34770	34609	28980	55669	45262	62960	44466	56300	45035	50333	43157	57202	59564	42481	47260	32373	43230	43698	46221	37796	29383	33863	42585	30129	42195	51243	47882	47203	46403	42481	40683
C8 carnitine	16854	17348	28534	25580	18997	17226	26412	24041	10565	8020	16819	8587	13988	21859	16520	8855	14812	7030	16128	25347	16632	10530	4682	13122	19858	10662	16854	15389	20918	27275	19356	14694	20461	13471	23864	7316	12434	9891	24599	15506	10924	18690	17294	15921	24544	21403	21833	22467	16854	15674	12577	20435	14371	17346	17516	14133	15294	14552	14788	15365	17448	15028	15482	15140	16854	16356
C10 carnitine	35775	33486	45708	47229	40211	38690	52144	49208	29333	28811	31305	27867	37052	49695	36370	21938	36107	18361	30501	48489	35492	30360	15974	31453	47533	24995	35775	35923	36179	55573	35572	29161	33957	30247	46394	16417	32346	25414	54119	28826	28646	47169	32100	30291	39470	41676	46223	38649	35775	34297	26166	32910	30248	27937	35226	24168	30733	28006	30229	29058	32944	35703	35977	33557	35775	34097
C12 carnitine	319667	321395	346446	337579	290732	288687	427170	427211	278283	275872	264409	274506	392908	468909	303872	272670	305321	241075	294482	400673	346960	305634	181228	391057	406197	238920	319667	313963	272111	383632	254762	201210	266237	202432	476403	209980	283792	300546	477597	271391	264499	370596	269559	244408	308477	335700	355979	292055	319667	323735	233142	315274	306628	301273	357033	225079	311909	251680	291964	268317	260592	269052	267884	263893	319667	318831
C12:1 carnitine	28179	27334	26445	28621	24890	26078	39721	37924	19763	21594	23071	18294	29676	41063	24736	18088	29434	15996	25493	37810	30294	24531	10526	28420	39879	18655	28179	29625	24204	33615	21695	16815	23179	16867	39346	15286	25618	19792	45212	22215	22485	37687	22719	18705	27706	30654	32353	27049	28179	28758	22737	30303	32675	27965	34700	18239	28629	21114	23816	23621	20873	19329	21905	20585	28179	25858
C14 carnitine	1607740	1552912	1739230	1689482	1508812	1512098	2090888	2201468	1439842	1459466	1342992	1502023	1888308	2158866	1429548	1428346	1447814	1228967	1429846	1813863	1718790	1663024	1047300	2091929	2103314	1305487	1607740	1631168	1377270	2075628	1264101	1119977	1366588	1123687	2625712	1204072	1472005	1630688	2362208	1372914	1288292	1740981	1344287	1090500	1574677	1734629	1744407	1391855	1607740	1645363	1146186	1504283	1550418	1534791	1830035	1143910	1602441	1177915	1375816	1225922	1383063	1349605	1381850	1355398	1607740	1568937
C14:1 carnitine	472769	459945	482647	486837	444773	450777	659843	656540	352247	362449	347499	378113	557388	654205	405747	376615	498435	350445	426572	613923	491020	473203	252854	603139	685570	328920	472769	483460	382461	561710	338034	279040	374460	318626	764177	317713	432853	435226	808946	371772	417854	524372	398837	309145	478330	521036	543025	421416	472769	476289	350925	470140	514886	449727	535744	318950	494244	335338	398808	392996	398453	385815	410145	404661	472769	471115
C14:2 carnitine	18805	18160	22351	22447	19997	21060	25815	26983	12214	13188	17145	10552	19135	25398	17180	10834	19619	11602	15794	27898	21859	12631	5067	16272	25271	10779	18805	20258	17623	23119	17481	13536	17328	11016	26224	9362	16139	12313	28565	14957	16861	20917	15613	16238	18666	21584	22670	20273	18805	17559	14616	22115	19106	17739	20307	13460	17636	14470	18036	16195	16668	16762	17772	17720	18805	15788
C16 carnitine	1414260	1396856	1257131	1206099	1134490	1111901	2028340	2304060	1915360	1992041	1329561	2058796	1574418	1651535	1420828	1534810	1623631	1094352	1367405	1704541	1707955	1779071	1255213	1588954	1858385	1357168	1414260	1408737	1404366	2020050	1034971	956950	1094401	1605914	1934306	966982	1160186	1316015	1983566	1161134	1202862	1473640	1330254	1011560	1361503	1487144	1668064	1289261	1414260	1428064	1028677	1157678	1265954	1102517	1356267	903880	1226314	1000192	1080496	1004510	845974	875791	875298	885159	1414260	1410815
C16-OH carnitine	600143	597781	652883	740678	603006	641802	609832	631128	490240	546709	629707	426861	649186	731931	564014	514047	472026	493691	589789	721790	597014	343533	413974	793077	653590	513633	600143	538938	469819	661847	602874	436854	581031	337811	842016	431004	437440	489595	621558	647020	497201	619600	592649	546006	639554	725175	964940	569089	600143	702297	903992	553303	381190	404436	958329	717095	458168	449386	692122	577219	557124	558290	569349	571108	600143	586231
C18 carnitine	587635	548558	652855	620187	589382	625947	653548	598092	498102	571180	538725	572147	619521	612119	531437	548124	552943	468164	580908	726039	523712	484091	495154	770310	684274	645879	587635	593621	441732	577681	513659	490433	479884	457402	732973	457286	490096	471360	603694	525081	514055	484394	519056	456046	597355	583905	789808	483558	587635	599940	907702	447366	526574	434377	962383	776688	512708	590346	758099	724882	584476	574024	608390	606024	587635	564051
C18:1 carnitine	1286041	1288438	1349480	1404605	1271615	1259729	1710764	1840984	1476116	1585182	1209735	1652401	1459767	1435994	1136656	1165923	1319606	938948	1127014	1485911	1232794	1413002	1030057	1443774	1630878	1122890	1286041	1240325	1062722	1632332	987417	906104	979095	1455870	1773570	872305	1131314	1190725	1720882	1076749	1051649	1243936	1206878	946561	1275427	1287173	1448334	1143731	1286041	1287789	963590	1004245	1245001	1007214	1531856	949970	1231940	1024367	1255992	1114047	1076722	1034339	1078872	1085041	1286041	1321064
C18:1-OH carnitine	597021	647530	742411	756884	819432	759316	801581	620414	429680	572089	709554	459606	732851	803220	576387	528445	405125	433060	528830	784518	580837	333693	302271	939291	618570	570454	597021	602235	355405	584563	527987	440404	482939	242749	881388	413632	401490	478373	644680	696714	439895	580047	540602	472841	629081	688760	852495	496019	597021	600491	894655	394590	359897	333311	1037186	777019	460987	572718	850538	687239	650358	630965	682046	713324	597021	612134
C18:2 carnitine	24011	62575	56680	46247	61004	61809	39872	64338	25515	36783	28264	28417	29453	59720	19071	13197	10376	12614	14673	35796	19249	12736	7220	17180	26301	10522	24011	25976	20000	29087	24958	22083	22286	18809	24098	2601	14660	14586	28736	15569	23534	22286	33654	39348	27592	46729	23020	29675	24011	24145	15033	23125	30016	22874	30482	28633	26786	12185	21222	16461	14506	16117	29668	26162	24011	17847
C20 carnitine	25057	20681	33786	31315	28746	35688	75591	26383	22248	22627	21379	27139	27580	21788	20938	29140	26186	12535	24987	41164	26575	14609	18105	35373	26850	28691	25057	28496	18876	24013	19685	20710	19932	18005	40132	21758	22406	21933	34691	33213	25301	26401	24037	14164	32791	21496	33261	23806	25057	29201	69034	20764	13015	10369	49409	38283	14308	19704	24833	27039	34781	31578	40980	35419	25057	27888
C20:4 carnitine	237952	226029	270851	275516	309239	308908	321108	208969	194585	238983	221969	218511	282274	266620	235150	299169	218972	203521	216039	299093	199716	153653	165028	320188	291451	218723	237952	245055	181271	256720	214386	196425	197606	182429	293419	189745	157787	209389	273229	250405	213987	200582	221531	169731	239722	245364	380788	218955	237952	222475	286718	141412	180746	146327	369475	249663	184004	203516	267550	303845	245437	218661	292308	270683	237952	225632
cadaverine	586613	566723	562691	498590	461714	430509	487782	568575	464670	517704	405427	511405	551581	558862	504369	427653	678419	531575	536075	755318	634677	504377	401985	558601	660841	466251	586613	601182	448897	580397	476705	323022	439198	483651	815214	442841	496677	518912	614076	565952	427204	540271	488132	487072	547267	566900	578594	485808	586613	622856	646738	1311904	748505	641423	669415	683740	817918	622012	737767	703741	412004	411731	405362	419790	586613	613112
C-glycosyltryptophan	32973	29418	28680	29050	30229	28839	34660	34185	28744	21949	40964	23300	28648	36022	33015	25247	29618	24239	31726	28772	41443	26513	23409	33108	32600	27813	32973	36926	31490	32628	32012	33605	34481	10058	41201	33778	36098	36254	32797	35085	24625	34720	32066	31755	34518	36832	26934	33917	32973	32532	34297	39771	28617	42124	36608	37692	32092	33110	33636	33498	28514	27485	28589	28836	32973	30754
choline	6755747	6590488	7286186	7129736	8560068	8470873	8217709	5418384	6500689	8767993	6903838	7577848	9348934	6657115	5998559	10601622	6499838	9332108	5792809	7942363	8946073	4094692	7368699	11141630	5939159	5204359	6755747	6778741	5401365	6132102	5496215	5563694	4931457	4430611	7444012	7663783	5662972	9804784	5460256	8020336	5701695	4578637	5547684	4984732	5709985	5400265	6005213	5480992	6755747	6594090	6520746	5662156	4508022	5253205	5880015	5487016	4929646	5153287	6114186	5883305	7192552	7084425	8625878	8668168	6755747	6810004
citrulline	42969	45611	30782	23635	35613	31188	47894	36385	36770	32398	43190	39565	50467	41688	35916	37046	42129	47493	38755	37606	61850	35092	42643	62475	45027	27850	42969	44337	29692	40080	30386	33674	27893	15294	51820	47873	41598	60248	39275	46913	39784	38950	37392	34022	37836	46248	39095	35384	42969	46975	55554	58449	47101	52324	57489	42450	49222	38215	64196	48096	24796	21727	34945	32245	42969	47990
creatine	73934742	73608771	75718573	75261364	70990510	70876548	73535749	78084134	65329580	62675616	80595524	67307799	69359022	78053379	73074247	61636041	64491641	68655667	69186131	66489198	75343588	68741960	62190306	69527901	73987473	67783148	73934742	74310646	70876201	75162810	76365992	77844737	74278674	49921074	79494895	68372456	75342295	69629589	74277879	73961844	67898794	79622429	71356237	75372601	75737380	81248334	72409135	73066668	73934742	73907573	72430826	77923219	75340696	80647631	77732414	78033962	77974499	72949072	80245395	75074035	75009542	75062798	72966364	72890901	73934742	74582941
creatinine	1413329	1424245	1581759	1595023	1634814	1672378	1591723	1543111	1328545	1420775	1827765	1540542	1676957	1999532	959635	905193	880080	1037026	960790	1054893	1225984	1059221	1050297	1390031	1231594	1030633	1413329	1430262	1096158	1144076	1169334	1168801	1101777	732000	1663756	1289986	1321235	1327580	1188514	1195912	1073314	1223224	1181942	1516379	1438626	1442249	1245166	1231554	1413329	1433736	1266455	1397213	1350791	1530255	1911108	1685956	1573744	1176231	1383530	1230577	1355787	1353342	1413841	1420291	1413329	1409227
cyclohexylamine	152845	147103	119678	115436	86571	87842	211037	52851	34404	224206	80915	116075	164570	140779	154576	155664	113243	125701	112038	72375	106829	679161	171666	128182	102073	191035	152845	151822	79655	72449	81631	76749	71041	142764	67335	67534	133345	138480	211687	121394	141812	190715	139847	768880	67904	78975	67328	130507	152845	148951	110603	95236	188643	68122	94210	128620	122539	70823	241771	72697	82807	80854	131836	128234	152845	155745
cysteine	765	654	1022	1050	1078	1071	1088	916	1044	1064	684	720	635	600	609	1818	676	1453	680	1368	1700	461	886	1167	576	475	765	753	537	678	877	631	554	227	782	1131	641	974	558	985	606	451	559	795	851	699	604	460	765	793	577	665	492	692	740	402	601	903	769	1023	1226	1287	1410	1466	765	859
cystine	668180	770699	753603	787029	1448716	1567160	768219	687806	1025010	2854429	927049	1180170	2507740	1149696	335461	1657795	536933	1303838	562872	928676	1255181	196819	1142201	2132485	552996	314473	668180	736841	474228	613720	383102	479371	372665	317319	1068896	964599	851708	974737	416458	911206	442541	216023	389730	643228	555225	567586	505212	225943	668180	649322	212730	573325	411617	535081	487542	345804	566154	317081	551288	542393	814096	793282	974974	1015260	668180	677629
cytidine	1144322	1137450	1236263	1260102	1219703	1218880	1496358	1144575	846087	1014362	1388589	1106591	1189360	1220856	1057164	1152712	1002668	1156657	1214737	1115266	1466514	817912	1064395	1317528	1001029	901491	1144322	1154979	871277	1099606	1133862	1109994	886022	423929	1444456	1035325	1105537	1150630	1183946	1419026	1067155	1065287	1046662	1063138	1181317	1270170	1025895	981635	1144322	1134987	1291184	1182990	977964	1093593	1273545	1254152	1040491	1111367	1210445	1218681	1215091	1227296	1231671	1251580	1144322	1159398
ectoine	18242	18132	21758	21562	17750	17165	14600	10661	10280	12784	14575	10816	12930	13844	12759	9191	14962	11675	14409	12849	18666	11993	13777	17225	14177	11478	18242	18670	7067	12298	12857	15896	17260	19224	15089	11441	13802	13038	15253	14018	12772	15290	13487	14128	14029	16789	12471	13637	18242	18085	32691	37730	32513	38777	36868	36001	35970	24152	37565	31307	18791	18658	19024	18885	18242	18240
GABA	820310714	835572064	783909742	756640566	747069466	745253309	899213328	783134617	907184480	719133307	712948106	678063482	892661701	863949246	925603425	861474037	828074631	877572791	860392485	817259501	1016308625	647755184	745666105	910355688	736665804	744585893	820310714	819192117	782692536	837375591	830835122	852722614	907901071	1355483709	868279174	925247851	777080796	836239445	784396297	978742490	766858303	717775438	909068299	824287963	891819251	754889104	740578640	900291787	820310714	836994467	892288287	798754357	720408885	800339140	734380184	806469802	700555597	821275782	787822962	856971258	738425784	732660228	789573436	800990641	820310714	819862539
glutamate	3523900	3545679	3539205	3490373	3723682	3759642	3346378	3502092	4179744	3818526	3346422	3627937	3661234	3358187	3721843	4025379	4022625	3564860	3979369	3841701	3345955	3923092	3911781	3414424	3534183	4287227	3523900	3491597	3823608	3480759	3677978	3657409	3816396	3803934	3233414	3766414	3545983	3502250	3613706	3744545	3893316	3508484	4099640	3680797	3615446	3464018	3811847	3946595	3523900	3599105	3659535	3467224	3567851	3471660	3474708	3300000	3317476	3825100	3349992	3736347	3682573	3706962	3679781	3630669	3523900	3544586
glutamine	13074083	12783578	13250938	13385269	13324035	13278729	12795250	12768387	9446481	10417046	14454612	10138288	12407117	13514254	13292733	10583681	11389757	13486892	11318210	12260369	12961220	10354954	9587460	12810348	12969170	11045714	13074083	13066668	12556811	13246017	14110259	14532348	13229237	9550212	13913351	11587193	13181360	12959574	12182646	13240510	11032273	13415537	11889190	13247820	14049204	13919495	12644493	12792201	13074083	12791188	12148205	14420089	12283207	13736973	13701776	14033273	13388944	12966014	14015991	13408722	13101575	13168570	14764229	14743412	13074083	13085772
glutathione reduced	10390731	10366506	10561124	10642000	9519180	9515375	10473192	11580681	8685842	7860247	11257945	8590012	8415415	10111695	10664290	8034608	9037109	9992778	9381035	9427886	10968816	8671651	7919735	9351839	10195053	8889353	10390731	10403630	10059942	10657266	10782282	11417596	10398102	6414146	11283800	9772532	10273201	8405699	10089050	10292230	8645234	10176146	9660896	10889048	11351732	11779139	9952165	9416969	10390731	10141912	9903780	12130783	10186161	12096858	11326365	9214755	10841091	11054223	12210701	11489841	10892380	10992021	10432265	10777466	10390731	10435366
glycine	74502	73562	77707	77464	72888	70848	77670	74297	60470	63776	78337	61997	72141	79361	76120	67257	61658	76408	64940	64336	89779	53541	55697	80478	64063	55203	74502	74763	68206	76990	71953	78525	66537	67796	88812	69411	76993	81761	72980	84020	68230	84458	73541	78911	78186	84980	64980	67751	74502	75937	72294	91241	75085	81024	74993	73827	71042	67595	84414	74722	72995	74287	75115	75388	74502	72283
guanidinoacetate	2015105	2125778	2806849	2558131	2557567	2503160	2571346	1960884	1812297	1687851	2261497	1614830	2199471	2292288	2295645	1607997	1956993	1723592	1709019	1710633	2617730	1573437	1436261	2106322	1719524	1361183	2015105	1940411	1762388	1950621	1584861	2027529	1684424	1346180	2187246	1957667	2097962	1873995	1920373	2350635	1624337	2508272	1938687	2243343	2282182	2331460	1629244	1855492	2015105	2192788	2161699	3208526	1872015	2322849	1904880	1747513	2207968	1717229	2347696	1757813	2263698	2333831	2155398	2400159	2015105	1969951
guanosine	1545227	1560867	1891795	1866382	1581703	1600430	2246771	2013665	1232100	1730023	2006567	1566935	2090924	2108866	1622445	1735740	1557509	1597494	1497352	1805147	2258033	1133291	1236363	2174685	1326861	1063954	1545227	1494560	963934	1376487	1524966	1255261	1102780	572368	1619272	1238187	1630409	1447952	1625839	1621928	1458991	1306414	1154024	1412685	1597618	1548545	1290662	1147521	1545227	1562323	1527160	1351933	1092230	1279392	1352836	1553504	1205280	1326735	1277678	1538300	1933291	1897262	1687136	1724164	1545227	1703204
hippurate	1523036	1568485	2001177	2016728	1872905	2004679	2092674	1027509	1611972	3587492	1862132	1598548	2199977	2611067	1198218	851537	1274340	741331	1484127	1182358	1628785	823235	1341135	1794667	1214474	939515	1523036	1574717	1948894	2116768	1146214	1030662	1060301	631321	2088112	1147078	971913	1695390	1073674	998059	999350	748137	1308683	1692307	2005646	1265885	1427051	1479933	1523036	1494876	1138463	2208131	983714	1248620	1339144	1703966	1650630	1501668	2105071	1408913	1629012	1557277	1737409	1605219	1523036	1539497
histamine	35031	33738	26114	26935	17047	17191	18946	23426	23570	28345	20855	11942	19806	23678	24736	12868	30745	19478	22907	22522	23895	20560	12212	18841	24959	18918	35031	35253	23000	36578	24542	27625	30890	518433	42074	17378	25599	23381	22033	22829	26056	19429	19372	22152	31007	20472	30082	23385	35031	34351	25291	34780	21347	18930	18055	33082	27237	24178	23795	23880	25156	24725	21106	20424	35031	35532
histidine	515715	506107	429678	434620	407833	409552	614325	562050	347336	421330	581886	416518	513391	553283	529252	437748	430202	499536	400253	427443	544421	382447	414220	559469	443089	397190	515715	527609	469903	544859	500622	535914	461926	310842	534557	473019	482946	515937	483748	553090	440108	483308	469502	560454	601540	535412	483234	511130	515715	503556	515056	691792	435806	512936	578343	546334	547428	488405	536946	464946	443919	443282	481641	479815	515715	519616
homoarginine	37634	33927	27081	26395	22274	21250	34889	38043	21320	26035	43308	30851	28525	29265	28809	16762	52516	34993	26663	21463	52622	24743	22417	46148	46528	32000	37634	41985	25453	35503	31044	32609	31374	21607	49925	27317	36180	30347	26798	36453	28219	27913	26000	32582	34994	32309	28387	25294	37634	36111	40561	33470	37985	80811	57519	65743	53768	44457	72116	39650	25280	25021	26014	25582	37634	36289
hydroxyproline	26561	26732	27575	28045	25612	25132	35536	26574	25903	25760	33505	23943	30530	33166	30613	20313	22729	20318	18819	20883	31236	15726	17492	25047	19218	16746	26561	25936	35396	44346	28222	28817	25834	16191	24224	17701	21655	23557	26450	31727	25708	27455	24206	30228	30512	26890	26262	28094	26561	25897	23578	30780	19337	25062	23924	21504	21655	20754	29815	24901	24699	25829	26021	25728	26561	25211
hypotaurine	46091	43770	28440	29202	27204	26608	31671	38965	38457	34746	43220	32913	34838	40373	41260	29746	46910	49598	50104	57584	55215	42940	41898	69797	55399	39792	46091	46508	34573	44855	29651	38265	32696	17550	59008	47888	55354	51873	35440	32363	29438	37726	36351	37870	40112	44452	35039	32246	46091	45237	48533	52957	57248	60046	48603	56481	58965	51764	71654	62488	27514	27296	31398	29968	46091	46530
imidazole propionate	9605	9668	8983	8492	6501	6568	13171	8857	8354	6413	9160	7195	9723	13184	9306	7824	8164	6072	5995	13953	8635	6343	2514	11998	7502	5887	9605	9652	14378	19922	9933	10956	10941	18769	7773	8377	5718	4717	9476	12701	9655	6570	9202	9754	12048	12501	8741	9152	9605	9792	6168	10586	7181	5353	6183	5933	5189	5028	9063	6315	6772	6936	6941	6590	9605	9088
inosine	3371583	3471768	3264849	3112967	3354241	3121739	4111671	3262820	3319218	4587900	3511045	3983487	5263950	3985367	3479429	4902396	3275020	4107150	3263060	3541390	5017752	2136421	3588697	4868588	2365797	2264031	3371583	3273026	2485359	3076097	2783603	2475311	2337023	3806570	3683191	2919162	3168308	4288857	2839255	4265709	3353603	2373066	2442521	3074510	2879075	2599526	3039723	2377059	3371583	3222131	2917552	2810909	1846914	2241524	2468159	2640704	2000324	2489793	2907833	2754160	3101884	3533898	2978610	3197378	3371583	2825598
isoleucine	70215660	69005330	64203322	64120826	60377040	57777786	80391409	71148548	58161678	55409745	79380744	58201957	71107896	78246654	68526193	55099519	61853578	62131816	67689577	70927002	80888011	50899608	48449086	70583292	65082018	54377888	70215660	72101006	59414540	66238337	67686539	78270973	65106640	43760504	75926763	60259749	66453601	67597865	62135530	72157366	56653418	73723903	60558480	70029970	66157427	71017259	61929602	62239307	70215660	71332063	76020814	75082122	70327745	76784623	77021046	85884071	74150227	74024528	90000974	80394463	64866324	64967011	66264889	67374672	70215660	71710891
kynurenate	596577	567754	363792	358891	334505	290208	nan	nan	nan	4927080	nan	nan	498455	661803	nan	nan	1050044	nan	6766003	2431939	nan	nan	1585449	nan	340778	668793	596577	616804	nan	485870	nan	nan	nan	nan	312092	nan	nan	1300994	nan	nan	288532	337930	nan	nan	nan	nan	nan	nan	596577	570312	nan	nan	398797	nan	nan	nan	nan	426712	nan	nan	nan	nan	nan	nan	596577	621493
leucine	125804041	123331196	109206829	111370149	103508722	99329367	133298655	125108399	102905047	102120243	143117778	104087659	125346381	140553674	122626619	104318121	112138542	113465297	119079328	117861220	149745897	90496682	90448698	128440162	114911742	95183937	125804041	125676095	108935213	118035074	121043643	134814869	116155499	75160763	135271156	111227989	115394605	122151521	109840538	127233862	97465861	127655781	104509658	123246418	121581408	122070200	109905564	108284569	125804041	122607995	139130212	135940479	112173891	136728549	132527670	145155222	126756517	122690712	151077453	132924542	108364542	110346138	112135013	112438608	125804041	124242882
linoleoyl ethanolamide	121805	120998	199224	187015	162500	172947	133979	170943	179391	108460	160199	92224	89450	127511	101606	102519	120836	111945	99113	171086	136509	57297	83585	102116	136393	125018	121805	118318	145363	143188	121220	181115	140455	101200	154752	117557	141559	121783	98510	119050	89823	116572	126434	102209	143346	161698	172543	121263	121805	120916	259533	162060	86770	218100	190451	118876	120042	130922	142484	184019	164653	170312	163129	180240	121805	135111
lysine	907262	879921	632753	622365	587759	592725	1101931	922764	600744	791719	994634	724246	889446	953677	853657	652584	855064	805624	765842	907006	1049865	668769	632650	981296	950034	657659	907262	925457	773939	930944	847996	821128	750565	1005242	1148406	682242	844605	897327	870687	890117	669211	821207	733151	873525	906198	890080	831089	751716	907262	898433	899877	1071725	862645	991730	980968	1109406	1001004	886087	1111344	951557	614577	616005	652086	645118	907262	927632
methionine	152254	152377	156610	160923	171864	166133	165673	156597	129201	142698	194655	135642	168854	164071	154388	129333	107122	131086	114446	107307	156320	97991	120521	173171	117186	118467	152254	155291	146900	187332	147160	152256	139480	79688	158142	133303	129361	156206	140073	179807	128850	152931	142841	166109	174898	165641	139676	157206	152254	151561	127664	164784	117314	146471	151626	166658	155498	149438	192144	151888	156621	154837	178442	182638	152254	153406
methyl N-methylanthranilate	1038759	552261	2158387	2242520	1357904	1868162	2454261	665199	1693799	1396486	1746655	430192	423740	1267096	471982	851536	940876	302300	765909	1227755	844553	445960	233496	880857	1239408	439731	1038759	1451812	2118087	1766271	1235542	1549894	1701491	1640552	1868542	947630	1425685	1212487	562015	873516	544101	542748	892776	651592	1586178	1228412	1474644	837087	1038759	1267900	1735955	1985913	180175	1157897	1571800	1293566	953533	1456326	1726266	1122229	1570313	1235853	1329433	1116752	1038759	1147809
methylguanidine	26032	23920	12783	12569	17617	14837	nan	15374	5051	58526	14835	100094	21631	6684	12228	16330	14952	60068	23996	5054	6102	423	93064	16902	25542	11768	26032	24853	9162	10763	13523	26582	5529	94711	8030	nan	21934	16936	26706	13803	73370	13856	7994	nan	12998	22752	8181	7479	26032	25511	13165	4053	106295	4877	11543	45051	72278	7459	21115	10047	17678	19358	22052	19898	26032	25076
methylimidazoleacetate	46694	51064	56295	52550	57921	52024	55817	60597	41249	47120	61317	50845	58381	56412	50276	39481	32251	42691	31991	35933	42388	23940	27365	31810	41084	28650	46694	46410	39299	55721	58008	59390	48791	90571	52897	29884	36041	35450	44450	67338	44886	49160	45158	58908	48772	60056	40985	48251	46694	44452	34477	45363	45097	43183	37205	40019	43650	42450	53514	50774	51215	58666	47952	51359	46694	39685
methylthioadenosine	1546500	1697390	2200174	2212612	1815169	1935531	1676377	1687075	1451589	1773708	1978290	1857358	2239944	2725460	762508	653485	737065	880262	957824	909430	1194353	980060	1226538	1479126	1179146	978967	1546500	1666310	1149712	1161522	1093909	1046845	1088695	950206	1931789	1354896	1263601	1382128	1015584	1103206	991626	1051415	1130245	1722326	1619472	1538098	1355551	1333973	1546500	1442723	1258431	1732172	1219041	1398985	2257082	1973294	1799443	1367632	1284343	1391786	1439883	1380402	1454545	1471150	1546500	1771217
N1-acetylspermidine	342262	338594	285795	295909	268997	271265	360151	350759	272276	255644	409768	322628	316378	351785	424348	296038	308305	304425	324863	299033	414782	289997	326500	402838	342502	298473	342262	363109	343101	399789	326873	423613	344226	120872	381367	366219	459681	382148	361391	363817	273122	391429	319758	332956	421595	408838	317499	306892	342262	346080	297407	425265	273790	363704	348958	358660	336064	328048	351372	319856	316466	314246	262432	267167	342262	350867
N1-methyl-2-pyridone-5-carboxamide	1642	2056	2290	2390	580	682	1981	678	1389	3085	1071	726	598	1069	368	234	2484	826	2057	2311	2275	1297	1057	1775	3153	721	1642	1316	1989	1122	1443	361	819	914	2356	1006	1381	2146	547	nan	551	431	250	403	186	451	119	523	1642	1669	1573	827	698	1070	1405	1995	1284	613	1477	1170	1108	576	715	849	1642	1000
N2,N2-dimethylguanosine	495002	457289	561285	488091	694499	632144	601502	689155	395207	328498	606015	412232	557904	583211	454662	332154	290319	438034	378305	300995	614677	257375	337125	436702	370255	285086	495002	477004	332812	435547	490700	451512	397798	108210	581392	338288	475503	423964	377807	435651	254137	401958	351978	393592	366600	482664	343209	322205	495002	365732	296601	487498	367926	441063	404646	427585	427378	551106	634557	423688	580782	548036	617120	647388	495002	444681
N4-acetylcytidine	1850375	1757886	1124789	1028065	920547	946040	1509376	1487197	1117895	1403715	1526903	1166421	1061611	1313157	1147311	812543	2306627	2406407	2361228	1918773	3419874	1579637	1650446	2221589	1868972	1555730	1850375	1968653	1637167	1385078	1542505	1492287	1267494	997190	2661187	1948284	2311250	2168475	1392324	1426234	1301685	1411885	1217277	1022858	1394984	1459604	1266941	1152082	1850375	1719385	2113450	2805450	2139178	2345381	2193660	2308343	2386450	2058157	2454182	2616066	1053583	879595	947159	1095473	1850375	2073678
N6,N6,N6-trimethyllysine	449571	458253	522547	522248	466018	469947	461551	419974	333103	398471	529659	366397	419709	496404	449863	318350	372962	395197	398035	359944	476961	342830	329861	455887	416275	339796	449571	444839	441368	495909	461097	493959	427542	270972	536877	387686	438720	432036	396364	445552	364817	432376	389861	470491	469775	482887	412873	419815	449571	441032	430959	544082	402199	499188	465664	551441	493868	439397	559523	434812	518193	509202	492312	473660	449571	460975
N6,N6-dimethyllysine	765357	778969	903816	908957	790239	781093	744950	728415	546207	577484	834051	547636	706737	877318	753478	546752	626686	722321	607124	639711	837209	537367	541197	735877	743398	593422	765357	723088	701508	733398	812268	888179	780501	289256	794791	671316	710025	741003	656310	829817	663534	784888	718797	819526	816202	864819	736213	717901	765357	757025	784287	903530	768694	919218	850379	1003218	840018	752177	965969	817985	907560	965752	894026	871605	765357	774711
N6-acetyllysine	33891	30884	28210	24245	24528	25899	34815	32618	25099	26444	34981	26416	29561	33245	31395	26331	31129	27456	28787	30617	32408	28845	23189	33890	35446	26020	33891	34016	31479	37891	33366	29397	31786	23038	38486	25390	32545	28846	33449	30757	27968	35530	28205	33231	34437	37325	34849	32783	33891	34680	33885	36611	32494	38932	38276	33585	39940	34203	33907	33346	28308	26398	25917	25929	33891	31531
N6-methyllysine	506990	487563	505017	508403	449154	444034	567896	554211	338622	372430	537977	392664	534838	570360	505637	396187	416872	426046	444598	467001	586522	411029	356865	594477	571403	370808	506990	527060	421467	589763	466583	506393	454693	299337	673000	413127	495675	522764	525910	520269	359588	518688	426500	480466	523423	600962	448023	446276	506990	498428	449415	518636	463473	549965	545066	532766	551055	425007	564643	480815	439967	455325	453268	455352	506990	478596
N-acetylalanine	27527	27956	19899	20663	19478	18762	30009	28537	22756	20696	33081	26995	21591	29205	28952	23918	21910	22984	22988	18237	31631	20768	23855	26801	23738	20192	27527	27875	25715	32237	24614	29130	25084	10921	29354	27273	31769	29611	32996	32669	24765	35438	27132	24959	35189	35495	24676	26431	27527	27197	24879	35294	24155	30976	28553	26000	26641	28014	31827	29607	19249	19727	19472	19968	27527	28451
N-acetylaspartate	25168768	25511599	26267199	25906322	24886253	24598103	25802309	27284962	20515160	20953625	28857833	22797677	24367251	27702512	24450427	20760672	19981581	24697030	22012683	22161427	27068820	20275326	20168318	24500562	24940212	21168163	25168768	25729156	22366923	25083010	27633261	26714428	25042834	14222075	29011558	23481699	25554404	24300571	24887530	25594110	21010427	27014224	22266298	23426174	25443287	28293710	22976195	23698562	25168768	24149923	23783546	25702027	22899555	27925163	26061062	25242480	26064914	25735120	30112196	25847821	27103434	25874733	26428060	26314310	25168768	26826359
N-acetylglutamine	52058	51248	49182	48982	50204	47692	49544	51505	38834	35159	57276	33651	48177	58090	54776	41090	49718	49871	44767	46384	61172	37442	33074	51197	49127	35622	52058	52368	49008	57341	53035	56391	51148	29042	60028	45854	53610	54468	47103	54407	39315	56253	47640	56059	55577	55375	45993	52412	52058	52329	49575	66466	46920	63571	53434	56485	55318	51661	63085	54283	44864	47811	50718	51221	52058	48407
N-acetylhistidine	395875	399763	349993	341413	315719	300684	345892	412270	273944	229024	365668	250585	302025	372173	390571	287127	356066	371784	259479	282111	398092	272358	245471	366721	355438	307826	395875	381901	356311	432692	352281	415616	341001	216626	389279	353037	331189	369948	360060	404155	314812	405724	345066	356659	436520	378999	358333	387089	395875	401161	495462	609643	375611	435483	410107	458390	411417	382768	453965	372797	349069	356240	328550	323464	395875	411113
N-acetylleucine	106502	105932	203935	199852	57387	56885	170794	77617	44733	73309	177270	97387	128010	97398	63613	139962	64371	52440	106090	47374	84531	134405	49931	188481	100306	75195	106502	109256	60361	61982	46209	82133	49935	65422	47707	79741	70289	65429	64810	143674	67307	283212	68667	106998	56018	107711	125457	92449	106502	106749	71403	95850	68732	202083	136879	283630	294288	92497	137370	60805	97515	101354	136476	138012	106502	107269
N-acetylmethionine	1178477	1176849	682723	663121	691603	725311	832946	709671	997438	2103027	809919	1216221	1875575	945488	1102621	3659716	823776	2103609	751844	785422	3731391	492214	1889915	3258725	642617	581166	1178477	1261563	815116	927962	805080	847031	610635	375607	1624379	2831495	792233	2938599	566278	1942391	779073	809519	1026677	693244	736843	766064	741693	586284	1178477	1124374	1010746	827084	621089	768046	841764	771411	762722	889767	1082308	802533	681696	663733	775664	817440	1178477	1184861
N-acetylornithine	66918	70740	66683	67164	58909	58387	77910	78372	63257	58822	82298	68124	70986	70966	72207	57799	44183	57862	63960	49163	63621	58100	49702	59422	48752	53555	66918	69273	60988	70685	79914	83872	73408	37914	75898	57948	70449	65845	66778	73898	62442	79226	68201	65915	70573	87603	65967	73703	66918	64968	68071	77427	59349	63504	69223	64504	75250	52052	56225	62326	68499	66115	65032	63706	66918	64276
N-acetylphenylalanine	933683	878767	1081149	1047814	1023418	976020	824632	1037466	754868	739320	967718	780529	820481	874885	923193	783556	774822	928635	675650	736212	936440	581911	683805	925242	926739	755008	933683	1010939	1060608	1139698	1116632	1277107	983229	779206	1011186	894499	954939	909036	921117	933659	847396	1146285	989919	899099	986141	1121501	886426	891449	933683	928962	1169831	1232431	978480	986255	1006955	1071275	958760	1017353	1240182	909423	1044234	1079074	1110350	1089592	933683	911474
N-acetylputrescine	811859	871153	782697	857386	746130	753683	876643	871468	789438	623492	848441	751456	846589	819685	865478	714216	767010	668791	892184	614874	1032007	620498	620498	1008239	704037	751910	811859	841765	713899	699043	730304	699787	747089	218578	987183	672405	935625	1052976	1035184	969158	721695	1162835	851176	712325	852986	912159	572238	852963	811859	775062	777921	946903	759460	877022	793151	732978	705534	865989	949313	849256	835734	722992	745721	761949	811859	924420
N-acetyltryptophan	472287	422133	644579	598746	440402	461083	373790	336987	222536	209690	395823	147348	325184	355523	476183	210251	479652	393854	421769	525921	677522	122066	341126	683864	538042	414789	472287	468073	492141	618730	485121	578771	346783	492401	556441	300031	474505	466214	260463	371152	221076	405404	339372	283506	504622	487797	413245	418932	472287	475749	1000360	1025056	588448	666300	558045	744951	623524	755683	982483	729175	575944	609304	540645	577001	472287	509536
N-alpha-acetylarginine	106209	103366	121380	124931	101044	100225	115608	107713	78403	83993	111868	82783	110733	131062	110388	83305	101869	94979	92285	105053	109430	93022	81081	132342	115032	83967	106209	108740	91739	111895	97391	105642	102759	116781	156832	102205	113296	116387	110983	102526	88061	108516	99509	94360	111213	110918	107940	97121	106209	109132	96820	119497	99603	120208	113549	99300	117281	98754	111129	101039	105769	106722	104097	103408	106209	108023
N-carbamoyl-beta-alanine	1054187	1038043	769364	789724	744726	748734	1247624	1079037	837672	1068504	1163804	932930	1373897	1434643	1278384	814011	1006403	677813	864294	1180200	1089317	515685	651710	1123976	1054083	655376	1054187	1066988	1032306	1162015	928797	960707	782142	664439	1289112	758449	942472	854078	1152786	1014240	875177	1019658	900907	1160130	1084877	1155757	1000909	951690	1054187	1063168	923990	1270632	931121	1067477	889201	1091461	1110336	1036878	1452199	1159654	819293	808452	809311	862140	1054187	1170770
niacinamide	33324739	33463457	25871072	25973449	34889870	34930690	30705768	23327184	39885671	47109428	30708429	41047669	42583234	32292736	28974663	46658896	23251590	48019294	27793395	36286525	42612678	18532596	43428813	49515659	26162478	27630472	33324739	33842675	28863805	30851267	32085854	29062036	26362538	39046490	43736607	41815991	28018955	48582241	24993806	47754633	24636777	23684781	28816586	22713363	24552046	26933515	27420727	27039872	33324739	33702823	28371768	25145994	22079117	26249345	25410841	24996700	23436221	28257437	36625097	26106282	27651107	27095245	36227673	36557268	33324739	33342507
N-lauroylglycine	11549	10420	9273	9338	9310	9322	9368	7924	11098	8179	8359	8590	8675	9925	8848	7879	7777	10548	7598	8221	10031	7550	8418	8123	8962	8871	11549	10957	8340	9233	7074	26091	7988	8709	8404	8443	27535	8988	7683	9572	7693	11256	9964	7736	8030	9878	10286	20384	11549	10731	16543	8121	9166	34127	19165	10150	11238	8987	10240	10435	7618	6626	9043	9177	11549	10455
NMMA	51396	49023	47302	47797	33056	33904	65709	55099	37549	51068	58150	48633	67491	62630	53630	55750	42413	46870	40813	47218	66078	33909	37330	64381	46926	33391	51396	51991	38720	50593	45257	51561	44849	32551	59189	40885	44134	71746	49288	52504	39469	49146	43089	47937	46033	52397	45483	42695	51396	50797	41143	52498	38300	51263	51232	50529	50111	41155	52318	43153	36434	35679	38935	37286	51396	51440
N-nitroso-pyrrolidine	7539	8079	1185	939	1077	1095	1063	965	940	1181	1085	1000	20707	11330	14313	6253	4253	3158	15053	2008	19504	1834	4488	19082	14921	13850	7539	7229	3816	1612	2673	1233	2552	925	4038	1115	7788	13179	15239	18838	3983	20642	20297	2370	2005	1095	1081	19820	7539	7547	4238	1841	1089	1269	1149	15451	1086	2801	4244	2558	1098	1263	1215	1436	7539	8698
oleoyl glycine	124828	112996	230680	222115	94479	94548	146156	68247	45993	63925	251363	96389	101104	117411	159088	254471	78340	13219	56288	35098	371683	61153	14366	566487	284259	110787	124828	122109	87606	154682	27532	135701	45541	183887	108363	41653	31427	43932	119220	343384	35355	836703	103220	44952	81724	88090	118950	210127	124828	126416	24811	123538	57695	458299	181488	414585	644813	107514	347142	51246	139066	145905	312366	298872	124828	130789
ornithine	10087	9338	7764	8226	6407	6487	12736	10057	6944	7894	11186	7530	8803	10350	10115	6424	8104	8608	8026	8694	11642	7651	7316	11877	8919	6988	10087	10071	9663	10381	9004	9399	8866	13705	11316	9713	9641	11760	9999	10574	8459	9843	8359	9766	11556	10423	8807	9309	10087	9901	8949	12030	8655	9964	10606	10899	10051	8750	10811	9126	8828	8565	10800	10925	10087	9869
pantothenate	7993294	7878408	8816737	8684412	6765767	6638176	8729089	8038864	6274335	7480559	9681282	6746253	8750668	10732069	9421414	6328941	6958539	6312418	6306762	5884932	7556566	4893871	4255171	5926773	6545868	4876593	7993294	8182813	9898342	10580302	10295165	10784825	10588877	9293037	9011852	6221378	6606574	6586592	8537684	9021217	7410313	8620265	8759483	10185289	10725928	8620599	8837586	8708919	7993294	7919421	6663884	8216209	6252820	7096613	6065312	9964131	7622460	6058600	8139161	6705258	8060249	8313174	7552461	7655398	7993294	8016329
pantothenol	2542009	2382266	2668576	2848228	1434060	1289523	2594824	1885384	2320442	2076730	2455429	1104192	2420644	1718101	2124195	959257	2619896	1786806	2376197	2353637	1422270	3110541	1536645	2103378	2508715	1634003	2542009	2377751	1932147	2685024	1413265	3322094	1864920	2251715	1731313	2788371	3341617	2575687	1411403	4662644	2545502	2364654	1984862	2739041	2077335	2686899	1920128	3367106	2542009	2440713	3556249	1440119	1417201	2445868	2574431	3364719	4681886	1595640	1544359	1520500	1057627	1339883	1897998	2108262	2542009	2471434
phenylalanine	75004583	73728709	73567920	73790414	74659569	71146259	96283735	82461207	67075651	72941129	83289184	71479067	80440642	81886240	78158183	79529582	71823040	70862729	62671294	66882155	84918482	58594193	62652688	81585681	63863952	60294717	75004583	75810527	70969005	79750097	82194235	75717289	73801920	48020959	82486584	72541645	69479725	79962381	76898499	77937027	72483494	78967151	71855615	74640579	82014529	79105596	74923925	74048591	75004583	76384484	74037506	86324222	60974963	68199380	69406612	77390414	69303086	68085377	70870245	62514933	68475793	68285324	73308822	75681432	75004583	74886036
phosphocholine	854103044	867855695	814647867	812547338	811407984	792669094	935617650	809693901	677959052	694294060	1004302126	708969832	725860014	864427770	969637562	662101558	817440439	731045199	722771714	722488358	1286089377	601843573	699254092	1026813285	745138997	636323754	854103044	867502458	752038656	1083608131	733890780	820889428	760408162	877036715	973800091	687785837	805712377	898695168	741980780	875064727	666218616	782573402	703239641	848699703	839372028	886245471	752544947	785942223	854103044	842958526	905547289	1021738247	677758981	884653064	865256583	923190780	772377802	763871318	1141592718	892788636	815263850	812275113	811190492	822119143	854103044	851117000
pipecolate	21739	22964	25880	24908	20102	20802	23719	20723	16949	18632	22966	17258	20448	24653	21660	16381	20491	18272	19401	20262	28373	17173	16665	23098	19413	15849	21739	22065	20764	25041	20261	21076	20381	20685	23516	19224	22548	22149	19792	20883	17142	20646	19504	20906	21253	20894	19074	19540	21739	20991	23922	24056	20043	23680	22347	21715	22670	20515	25352	24300	22211	21720	20747	20297	21739	20778
pro-gly	923	980	1319	866	1240	1266	746	945	535	518	862	1006	1310	1151	1141	1081	748	1276	832	826	986	635	706	1070	867	473	923	992	771	1363	1103	1304	1017	507	1361	997	968	1348	670	1111	706	969	937	997	720	1028	951	607	923	785	1031	565	906	1063	730	952	795	832	1292	840	959	1549	1216	1266	923	294
proline	762783	776098	805204	822850	726761	735839	871661	751796	604947	641014	871964	584673	763260	839781	730870	599955	669432	747174	661408	684386	957127	540136	581144	876992	649220	578921	762783	756514	684805	772062	808539	842873	715536	553417	884031	703065	756284	825616	640697	813446	619784	723243	640986	732009	792266	788313	682279	693137	762783	750507	775499	899004	637366	785636	742747	865739	727103	729692	882116	748861	782984	766257	806784	788564	762783	759414
proline-betaine	100338	98715	88467	90689	72531	74553	133835	69792	82227	96036	96927	73135	88390	99564	87687	58622	96290	73093	81952	85443	151003	80675	95774	121320	82806	75423	100338	99414	105095	148670	56408	74713	85620	125400	104389	65459	76138	125495	79836	80743	88489	79231	83583	92136	104585	90692	105509	86550	100338	98718	106868	178722	93706	103294	110943	94089	110883	82150	129994	78855	75248	73746	72334	70274	100338	101794
putrescine	57317	56500	54015	54011	52180	52945	61213	58668	49465	45067	57278	54650	51758	55035	60657	52372	56208	53678	57218	49904	66587	53590	53963	58847	57402	46536	57317	58380	56030	58606	50762	54270	49694	23660	61275	58782	62391	62416	63320	61268	53762	62992	54800	56655	64800	62608	51755	53820	57317	57593	53042	66721	56528	62666	59418	53986	59574	55300	57305	56104	52353	52034	47427	47841	57317	54913
pyridoxamine	20814	19689	16901	15729	19590	19187	22546	19405	19589	19773	22486	20125	21790	23196	19414	18528	19072	20290	19145	18960	16935	18953	17321	19726	19929	16946	20814	19857	18573	20425	20403	22469	21066	16764	22086	19765	19637	20570	19752	20188	20464	20346	19490	18498	20785	19667	19536	18729	20814	19655	20382	13981	19479	20455	20620	22898	21508	20179	20167	22324	20543	20124	20514	19373	20814	19313
S-adenosylhomocysteine	594010	598911	655943	642344	654462	615483	1103567	593918	582135	552938	634395	585097	740438	735968	521438	604781	510036	661934	513539	648044	787197	389872	525427	830456	384043	415239	594010	572376	463937	504457	470199	584256	469911	404397	761981	547794	494123	671523	510864	781828	514418	511986	539777	482864	530007	517417	520866	494201	594010	632269	634192	553589	394141	486840	539325	576802	435217	530371	653008	580463	679737	663682	705510	715383	594010	596334
S-adenosylmethionine	163512	165813	174299	174901	160166	150455	182565	177761	123389	128695	178668	132085	168225	175848	176830	120710	130133	158147	136131	134632	171645	120886	123849	171691	158431	132488	163512	164707	152171	173186	162396	177632	154808	104258	174939	132485	146263	152574	154295	172881	134160	159832	147183	171584	173642	180526	151764	155659	163512	162694	154219	236681	146554	171932	164307	178522	169697	174194	192341	168779	170597	175185	164435	167189	163512	155241
SDMA	6947163	6752020	7613277	7305716	6144488	6237107	7664957	6915494	4208942	4903484	6473136	5618411	6954869	7866326	6921249	5245467	5653076	6562557	6329464	7066656	8200644	5369404	5027952	6894141	7496197	5368645	6947163	7478379	5936399	6883649	7150175	7065739	5843383	5056934	8497568	5588679	6622841	7111701	6675772	7524242	5602871	6169463	5844776	6490567	6556668	8022138	5973818	6329834	6947163	6723781	7598756	8287232	6891698	7523336	8078317	7484473	7744290	6745653	8255541	7193653	7407925	7230679	6843312	6534840	6947163	7510241
serine	56886	55663	54090	53114	47761	50977	57163	58796	51632	51562	62140	52821	54261	53715	53408	49521	53129	56118	55665	54140	61954	53521	49278	55717	54767	56712	56886	59284	57260	58179	56558	56789	54475	23860	59195	54776	58458	58939	53707	57985	52167	55081	53106	52921	60875	56284	54885	53934	56886	55844	55037	63126	54639	59936	60305	56403	57174	58010	62254	58472	53682	53307	53266	52694	56886	56269
serotonin	145193	146819	148418	151358	96000	90699	140642	136061	75300	67027	168502	77873	125832	140577	133281	76055	115500	142233	119565	91232	149591	100796	82069	125251	145729	94538	145193	147683	135040	173051	160378	187296	152089	117265	140377	123158	134424	122372	118326	120289	115993	180761	136833	163948	174688	185077	137036	139551	145193	151354	147999	342124	173467	174672	145673	184792	151289	141976	164002	155221	121096	121603	109203	110587	145193	140447
S-methyl-L-cysteine-S-oxide	25406	26569	20828	22079	24181	22922	30136	23739	25811	26047	26147	24031	26658	24454	23514	22407	20720	21800	26570	22729	29827	24843	27402	26952	22751	26316	25406	26297	28435	20208	24195	25649	21677	20230	24685	25954	24364	25458	18196	21924	23924	20441	24195	26103	27510	23196	20302	25339	25406	28175	31262	29993	23560	25509	31288	26413	23518	31492	26296	28810	28033	22478	26014	24860	25406	29920
taurine	20907411	20874072	21416532	21303566	20927426	20730167	22154219	20844933	17929594	17620873	23059311	19575312	20404080	22925629	21118731	18897453	18344757	20959502	18969415	19036955	21751947	17975784	17789506	21965673	20538717	17871949	20907411	21015958	19280859	20245623	20540320	21857521	19708309	8137237	22227104	19999535	21350174	21125826	20791497	21688260	18839920	21995316	20257987	20681402	21453693	22845567	19784885	19823519	20907411	21041759	20578794	23254442	20170584	22712945	21782423	20551081	21429576	20347786	22941329	21589104	21803946	21723538	21377230	21461470	20907411	21185452
thiamine	222311	219746	319278	322167	201821	202187	327625	215856	173711	217226	244817	200341	245739	239084	212749	206721	212431	219758	185668	247119	246096	155645	168222	279495	179088	177917	222311	232709	192322	226570	230533	275417	211781	258193	306849	192678	244547	249759	168338	247208	209520	201514	164585	181435	249565	213336	232252	190898	222311	225857	239451	232422	170003	212569	222602	219345	233119	210485	235490	208603	259865	257719	226365	224682	222311	223166
threonine	149293	149294	161794	161555	166653	161489	164127	161988	165063	156602	171873	136851	162905	169863	160051	138435	174385	136038	145099	159688	146387	136355	125438	151539	139842	139021	149293	150479	146287	148581	149782	150714	151170	114537	154273	137467	136278	140932	138415	166980	154007	148101	158242	156722	167905	171803	143896	156490	149293	154628	128368	146055	132696	171329	171015	134409	156534	160575	153590	145072	154013	152380	161257	159374	149293	149191
trigonelline	266762	266720	309287	306851	178561	179583	257794	205237	195486	198455	238371	206932	222454	277986	239333	181366	284399	282133	282238	276333	379820	259822	252969	358738	312964	218054	266762	273626	143697	221720	206814	243272	226843	519746	354525	251155	285248	312529	234630	199311	201653	242874	210013	219720	233741	264218	210513	200525	266762	269110	275740	331935	265126	302453	281309	278745	299600	220719	298199	289938	197727	201493	184757	184616	266762	266839
trimethylamine-N-oxide	3429	3554	2191	2250	1844	1873	4329	3059	3504	5113	4200	2871	3497	4571	3600	2519	4830	3295	3072	2629	5195	3255	3713	4975	4447	3337	3429	3375	4711	5139	2673	2935	3749	3015	4553	2823	3067	4573	2779	3010	3191	2964	2686	2910	3888	2221	2473	1842	3429	3552	2876	1399	999	3683	1709	1552	1386	1996	1139	3060	2110	1888	2237	2200	3429	3462
trimethylbenzene	13334	15637	25136	24881	18027	23323	19377	21513	26680	19401	20317	20765	20713	20652	10931	16217	17955	12827	18433	16855	12818	12336	9408	17009	9906	15872	13334	11529	14605	11452	12992	13335	16791	12449	17829	13634	17283	11229	15882	11759	14383	15736	19936	12933	21867	16931	20573	16444	13334	11474	15331	17583	10488	19533	17396	12160	11662	18809	13182	13928	17556	16856	14047	15256	13334	15112
tryptophan	15660295	16063352	16856223	16524371	18714034	17998773	17773886	15105085	12294066	12409442	15277340	12600880	16057570	15164105	14716303	12168871	13703775	17641015	13739921	15782301	16363549	11262905	13454003	17282144	14523552	13805180	15660295	15159907	13369508	14974992	14948305	13307452	12377508	10669128	16728336	13508517	14557152	15452457	16005941	16561291	13273631	14220600	14661643	13994130	17945565	15041288	13437453	14971340	15660295	16051150	16911565	19809854	15921337	17537724	17731645	18588854	17196571	17924836	20016774	18114695	15659351	16211509	19718262	19849008	15660295	15476838
tyrosine	19382132	18811019	17207294	16462916	21254247	21008127	20904084	19891528	15944365	16217356	23352451	17372969	22317326	21222396	20088721	15693673	14458314	15914511	16506717	16363455	20194089	13794556	14807310	20204338	19071075	16798231	19382132	19767187	17378060	23321651	20461503	18642404	18084943	10436952	22866966	19645008	17323870	19504963	18363476	21912359	14366830	18268499	18119870	17685004	22200802	23821089	17511121	19754860	19382132	19686959	18735396	22620986	16285488	20397016	22098857	17579128	19727621	18146112	22673313	19914352	16373167	16513097	24384102	24125069	19382132	19334961
urocanate	106801	105900	142562	144544	55985	56322	42314	30895	21454	181546	46798	36555	91905	59925	66079	47180	67872	107818	136203	300421	55928	123747	88482	86320	89410	101521	106801	104663	105005	107472	62891	90274	105988	70295	54083	174497	160421	241386	101666	140494	294378	241993	67236	180481	152118	115867	55831	85720	106801	104229	100433	105333	67462	66587	93677	227690	120168	81181	87739	102450	93353	91947	828940	835221	106801	108500
valine	80184792	79689424	81941431	79205630	75720999	74846753	84243164	77408204	64967622	65207290	91491008	64478295	76542687	89058013	76893694	66580237	67672802	71366437	72478210	72902500	92833348	57616238	56867188	80708027	75136509	66824989	80184792	81562961	68222219	74853931	78699820	86652694	74551095	47009613	86539257	68445801	75550845	75812766	71002133	81579218	65540998	86137422	74163141	85370167	79857362	87565323	74799834	74266852	80184792	81448006	85028927	89815900	76337640	91948785	85246611	98066881	84479954	86563913	101070909	89059638	81050137	81150530	85229507	84136988	80184792	80526919
xanthine	366712	374683	342346	334784	424190	422304	468170	289848	350999	575957	320127	469821	724895	399616	310046	870941	304262	733256	311048	433932	909506	163941	539957	996646	208268	208249	366712	372663	200215	245641	244417	234666	209060	118222	408496	516466	287560	758504	261251	568109	277705	201353	246870	231150	247742	254698	237987	192175	366712	372960	235063	244325	156393	213277	232460	264676	185759	261552	272562	264058	343003	362847	419475	424588	366712	380341
xanthosine	58608	53592	69391	67702	63993	58646	147745	72694	53889	61139	76094	83846	76522	61370	53885	74006	55379	55314	71328	60952	100825	36348	53434	71315	34132	40679	58608	61167	29846	42647	54873	55649	37698	10885	68053	54674	57915	52578	58246	87314	56876	49296	43358	43640	60784	52861	43176	34434	58608	59413	77701	42360	23806	29586	47483	66983	29930	49182	57495	50274	76933	76725	67856	65316	58608	63750
C14:0 LPC	567083	518708	678195	696461	588574	639496	726947	696300	623647	429209	643689	449969	578716	695176	602840	495608	477665	486614	564454	596977	821116	512385	396256	642325	593620	504564	567083	509288	472476	650551	453985	430747	485281	257511	702593	460903	551495	602869	611849	600636	427063	567084	551616	452541	602360	505823	549886	472371	567083	574342	591186	662595	427206	539719	605834	442484	549057	607329	706868	574744	703331	675120	643506	605724	567083	674801
C16:1 LPC	72176	68212	75754	77105	75192	74453	88824	88341	64427	59403	72255	57070	74104	80250	73894	65907	65297	77495	67611	83760	102217	60796	61377	102539	70762	66528	72176	76380	59329	86361	63348	65467	56510	43633	95433	69577	72206	81351	63701	76511	46675	57383	60256	48000	53857	65033	63162	57304	72176	68699	67606	80067	44016	58627	74103	63791	61795	59483	68474	59096	75934	74561	71683	75891	72176	73533
C16:0 LPC	14760429	14711988	15376882	15395871	14350846	14413856	17967203	16091642	12863515	11417221	14896979	11922233	14592150	16136973	16072360	12750034	13923635	13669509	14011414	15513799	18763011	12482292	11188261	16831076	15103827	12099491	14760429	14919703	13011358	16725778	13389309	13882393	12935911	11508111	18042802	12992049	14277851	14601790	16000596	15161342	12317363	14702780	14395426	12891501	15327254	14983986	13876415	13427377	14760429	14579832	14841768	15849871	12591835	14431196	15238127	14201843	14371870	13538914	15126432	14245935	14587480	14373660	14184720	14251762	14760429	14745788
C18:3 LPC	317438	313708	344491	340963	319141	325056	403148	338920	309453	267004	325205	274044	335829	340507	354199	299029	310385	289810	317410	353047	409158	281776	262569	365213	312152	274764	317438	327129	291210	355717	304644	299468	297266	274112	384516	305284	312852	331404	349255	335398	301359	315458	312906	279970	340494	312176	307619	298880	317438	312230	339630	331168	260871	294226	326329	301193	301628	285915	294847	288642	309516	300132	305231	309831	317438	320945
C18:2 LPC	46692	50703	229272	227098	34419	34254	70045	48869	41882	45800	59725	31334	40231	36328	43688	22027	58083	26673	52938	59547	84529	33553	37314	63066	26982	31234	46692	43024	57082	99055	38780	31534	39382	31886	54146	26190	37379	61023	38237	40013	41567	27529	41848	41626	63432	31518	53717	54593	46692	45999	49184	77004	17205	27199	42860	34040	39304	36769	60573	39233	39305	35089	30413	32123	46692	45743
C18:1 LPC	1363686	1424280	1616971	1644434	1519661	1501423	1745712	1904655	1445592	1234667	1277721	1297998	1589953	1553866	1392011	1204443	1485649	1212540	1374090	1699189	1797673	1326648	1027410	1714707	1604591	1238284	1363686	1353739	1143575	1685948	1141162	1024072	1179650	1256701	1913384	1115307	1342394	1448563	1696979	1263206	1030493	1305561	1300874	1000169	1370340	1245982	1345475	1209234	1363686	1335562	1202432	1351678	1042803	1269173	1299013	996941	1210092	1126046	1183199	1214270	1288554	1295145	1297414	1321338	1363686	1355790
C18:0 LPC	2027595	2078082	2136444	2134162	1992617	2050684	2443162	2318086	2032511	1781109	1693924	1701239	2395426	2186854	2179340	1784831	2489504	1784747	2242722	2646297	2804059	2087792	1647956	2692665	2379620	1765224	2027595	2059763	1904696	2474469	1677823	1539642	1845908	2053846	2694091	1721813	1917975	2208167	2287367	1840534	1705407	1779805	2009174	1673301	2154793	1768379	2051051	1965009	2027595	1958392	1876621	2429928	1737301	1909141	1929599	1656976	1884435	1811332	2023341	1979014	1842373	1874094	1843062	1831690	2027595	1995435
C20:4 LPC	1404768	1397469	1322610	1374796	1480823	1476707	2874676	1679553	1578305	981298	1499330	1203658	1704444	1947676	1923896	1450743	1486589	1199087	1762228	1578840	2583568	1022297	1043457	1799797	1097858	1070951	1404768	1323902	1020319	1346171	1166054	1263556	1108215	428277	1810314	1300113	1228174	1105913	1596605	2123686	1164351	1219855	1570754	1084234	1625447	1334591	1168650	1389500	1404768	1454863	1906919	1547752	874078	1164138	1352333	1236374	884135	1396395	1329706	1652408	1317601	1252749	1553588	1496358	1404768	1488275
C20:1 LPC	65351	60312	75293	88110	79314	83150	87149	82597	92237	69731	43562	68960	90502	72925	93636	69919	108123	54097	91541	119342	131222	71656	61883	110958	87797	73598	65351	68105	64021	105731	54373	33444	63153	146697	104474	53953	54594	70039	96992	60254	46024	45226	70100	35576	73036	44673	69677	75166	65351	65039	56736	60100	46017	53485	50758	27221	45220	48554	38261	53631	62472	54528	68227	59556	65351	77803
C22:6 LPC	864554	858558	839422	846272	932654	927985	1958939	1005259	746128	652271	1043461	819728	1109259	1120702	904380	803340	806386	750029	953167	1021744	1183321	594302	660212	954527	683841	644355	864554	842416	578091	740646	820902	898265	757896	379593	1251657	762230	807447	635753	875252	1186654	731946	746725	841069	658611	926017	878589	727289	724230	864554	885145	1225789	820116	580292	669895	908983	924642	602747	829824	805311	929398	824859	750927	974035	982509	864554	891021
C22:4 LPC	122641	126125	149568	149335	162329	159411	242063	189378	127462	91048	182671	127844	153299	176035	110604	82813	106245	97793	83586	118738	148830	71210	49082	125639	96019	60594	122641	111349	78964	121108	104528	104477	80472	31993	137950	93141	101065	66761	137798	162625	105939	97221	110001	82280	144819	142698	96767	73685	122641	118953	158119	132584	81534	70430	110572	130692	67681	87887	100780	139018	135835	137993	138516	145937	122641	121006
C24:0 LPC	130135	143633	215237	199286	236415	248225	170280	179870	137558	98076	82985	131890	174095	144517	111159	138005	178037	91443	158597	196405	142618	147913	124541	195983	226491	117312	130135	133203	117160	164680	70159	54834	94960	66613	202302	101322	133802	144003	210082	97830	102451	103985	127793	63528	150385	115566	126135	111108	130135	129807	116285	143698	109296	124198	138044	59195	128902	114029	118068	157468	203526	195061	156895	184171	130135	125392
C18:1 LPC plasmalogen A	115461	114761	181558	180147	182163	177975	145909	158356	124252	119798	90435	117172	139592	129225	122607	94220	133524	74262	109863	165083	136571	123452	80016	155066	163648	102465	115461	121343	96520	169787	87114	59187	85566	69297	179805	73401	112265	125846	171062	100181	98221	133143	106086	70575	137224	118229	138676	107088	115461	111168	89572	99837	94239	92993	115374	60690	115784	80297	90983	78853	146205	147228	145297	156598	115461	106889
C18:1 LPC plasmalogen B	35546	34930	64983	64414	61547	65302	38712	60909	41487	31177	37523	35839	50817	49397	35149	21267	45514	26315	18309	54021	42119	37597	9203	52254	56205	21632	35546	34760	32669	51212	24231	16171	25950	19156	50140	24407	27900	30534	56409	28789	28784	24477	30856	18682	45306	42780	35299	22976	35546	37178	25270	42492	34184	25844	28374	19494	28113	12839	19320	32767	44088	45299	47034	45726	35546	29883
C16:0 LPE	596952	581772	648711	662023	636767	637572	636241	572652	487176	512598	630365	519139	582796	602016	573945	501143	495987	545210	538505	537571	617400	500723	532164	614814	600735	520806	596952	605713	543931	642843	620406	616662	542289	441372	685153	538850	586003	581808	563068	617826	515205	578721	553138	574894	582628	629392	560052	535239	596952	606547	640993	628494	516740	627800	677654	624140	604456	642954	699426	602748	668713	640953	651317	656407	596952	600725
C18:3 LPE	41402	36806	41571	42420	40819	41537	42485	37049	35757	38179	43584	32918	37832	38059	38104	36241	35348	35479	37845	40864	43095	35478	37437	44969	45203	37227	41402	43673	41132	44068	43355	43275	38145	30397	52273	40901	39680	40118	39863	41982	34858	39450	38402	42401	42323	42130	39311	39588	41402	42812	43997	43043	34718	43038	48420	41894	40685	42889	49361	41520	48701	44910	45826	46163	41402	41390
C18:1 LPE	1085282	1081261	1520682	1486045	1561561	1515054	1937294	1221304	887946	1054248	1159881	1111622	1255308	1237523	930577	971189	961557	866235	924142	1181528	1217152	959020	859306	1183452	1143635	889108	1085282	1080753	881194	1295589	969916	890104	796299	652313	1377933	834963	1006989	1073361	1155119	1084626	896896	1084747	925429	902362	1089004	1081507	1063703	833245	1085282	1082732	1314791	1002475	941112	949279	1225500	1066644	1032075	1003624	1159666	1037773	1334920	1303609	1400311	1400669	1085282	1097512
C18:0 LPE	1255242	1213130	1312083	1330632	1318122	1298339	1080194	956839	894438	1001380	1158796	962739	1127740	1126008	1084435	989744	994238	1154342	1042405	1023721	1169435	992801	1174521	1270819	1238030	1067838	1255242	1264403	1186248	1217315	1225145	1250611	1113581	1183097	1288650	1160137	1107648	1093738	1088953	1302198	1120386	1183616	1205119	1301973	1250634	1315760	1144986	1142268	1255242	1258463	1344401	1290215	1194469	1382362	1447082	1518333	1353075	1540048	1484397	1376728	1481846	1509161	1457940	1442076	1255242	1279933
C20:4 LPE	1576676	1559693	1935127	1858550	2074108	2110786	3882037	1821448	1254507	1360448	2140656	1711045	1880265	1845590	1457930	1465642	1309971	1485478	1411038	1519142	1975611	984176	1262855	1785477	1184580	1100350	1576676	1534435	1191487	1454520	1426052	1622281	1096462	358760	1876664	1413818	1397642	1383025	1445423	2016364	1308808	1438833	1384847	1277614	1646109	1578700	1290336	1157099	1576676	1551798	2127069	1406284	1083583	1184209	1548889	1925919	1212599	1474135	1829294	1639039	2002123	1955572	2162743	2134290	1576676	1614513
C20:0 LPE	54512	53463	65725	63901	63479	63545	72889	71433	58604	50579	54627	49795	62086	60532	58726	44154	64926	42333	54465	73823	79848	48693	38331	80166	65057	44847	54512	57725	49706	74952	46866	37712	43501	37464	77142	43882	49233	54558	73713	45049	41504	47922	53825	41485	61199	46629	60581	45988	54512	49390	48743	63024	45136	51490	52054	40483	52309	42085	41293	47369	51778	49028	50612	53987	54512	50539
C22:6 LPE	2903319	2705092	2889231	2855296	3160221	3218755	6669561	3267656	2040383	2188412	3767391	2901208	3288705	3194355	2504339	2473044	2320815	2557424	2653966	2784862	3353662	1894295	2189491	3022814	2142565	2173469	2903319	2819891	1971601	2493474	2740719	2939929	2164599	847838	3785975	2535092	2622975	2390551	2664516	3711199	2445501	2707846	2621547	2415541	2928331	3092029	2292297	2226085	2903319	2855406	3984451	2588017	2137838	2434328	3319046	3420133	2494319	2666286	3150220	2967141	3086252	3115158	3684940	3646417	2903319	3041931
C30:0 PC	10726140	10793036	11417829	10835143	11060912	10642834	10262191	8479573	9353288	9129624	10476364	9478862	10152800	10146329	10247099	10089390	9728419	9950968	9943468	10405515	9867141	10000983	10916988	10885641	10327423	9873813	10726140	10408810	10060266	10052724	11456059	11125812	9577750	6175355	10575267	10778553	10727088	10746029	10506549	11535303	10679921	11019804	9999460	10467227	10988410	10624817	10637506	10243474	10726140	10693371	11084174	11594333	11147379	11176812	11923002	11181673	11286851	11779644	11792242	10827059	12277421	11355203	11194042	10988340	10726140	9904971
C34:4 PC	106578	120958	95999	112081	104209	119073	116664	109743	84108	57799	148429	90300	104025	132225	128067	95381	97489	109860	95207	80884	132002	80089	99052	96293	92290	79137	106578	126810	110686	86157	115397	140637	104431	13033	112456	123222	113051	115457	92865	120862	92741	117252	100350	104201	102308	119220	98347	83875	106578	89140	101034	142530	99779	118046	77787	114034	96397	101752	112974	106566	100928	96406	103650	101485	106578	113500
C34:3 PC	4222081	4230717	3953768	3819592	4173569	4221634	3726644	3231858	4010405	3936116	4395837	3909651	3811820	3693458	4131776	4356026	4140282	4219344	4271500	3836950	3747507	3680330	4663463	4029464	3722636	4082927	4222081	4108811	4427303	3674641	4668665	4781308	4242705	4287915	3623124	4682605	4075092	3971151	3745237	4833135	4557622	4029223	4321894	4709890	4442978	4241283	3960653	4316261	4222081	4183741	4429933	4394338	4411719	4320664	4406756	4955740	4271613	4768775	4759976	4571165	4784788	4501765	4585764	4601684	4222081	3994490
C34:3 PC plasmalogen	110369	120381	143079	145931	117305	125711	112673	156586	101419	127591	95475	95761	148928	137823	93001	94700	130234	102243	140990	145863	146855	154383	127635	125162	132912	117590	110369	114869	134215	131154	99434	81169	92763	88551	131729	99548	120523	151573	110784	77442	96452	85397	90311	85130	102537	79815	114910	88942	110369	112481	79032	141230	97026	86516	110763	83661	124860	88777	87905	85186	92554	101356	90063	60709	110369	88310
C36:5 PC plasmalogen	2446615	2477197	2160114	2203621	2318897	2330936	2846195	2152178	2211020	2344017	2587504	2016032	2446621	2791593	2934296	2057229	2545871	2238208	2359988	2041843	2848584	1949303	2441328	2387193	2051950	1809760	2446615	2503537	3167244	2596337	2000247	2561517	2083954	1371282	2115644	2187907	2371304	2828368	2131037	2578344	2450053	2359904	2519840	2903249	3064744	2435404	2437867	2347815	2446615	2437145	2448604	4039076	2108540	2165972	2090791	2584011	2425646	2549123	2587184	2410674	2385766	2314836	2117543	2104375	2446615	2437929
C36:3 PE plasmalogen	11978906	12080113	13779390	13246651	14035781	13705267	13335208	13588922	14515610	14465692	9468153	14578533	14788759	13538029	11022635	14043862	14185654	10162071	11894399	16018614	11493232	14216681	12126913	12998878	14425188	12623476	11978906	11491201	10576602	13365483	8824466	6790074	9687565	15606322	13047147	9577289	10870240	12217558	15489428	10456232	11480482	11531537	11228298	9026729	11510081	10057998	14171483	11177240	11978906	12348907	9963093	10146834	12067643	9889094	12060436	7983980	11486196	9955490	9220729	9817942	10849782	11251578	11368009	11649804	11978906	11276287
C38:7 PC plasmalogen	2030951	1992467	1823828	1868564	1821804	1822713	2002655	1988669	1674839	1474199	2140943	1665565	1755454	2047144	2286213	1742730	1879660	2194316	1856760	1770412	2593115	1769165	1826313	2044224	2028558	1559185	2030951	2163755	2002924	2224757	1971133	2437284	1971468	1272067	2261123	2122366	2141928	2147760	1999002	2169636	1966124	2250123	2203314	2087336	2256596	2395664	1736940	1957880	2030951	2070256	2293776	2458525	2181489	2177323	2036624	2356812	2236660	1930099	2396303	2152784	1843657	1831899	1819189	1761092	2030951	1943064
C38:6 PC plasmalogen	2555021	2514292	2809170	2826829	2638298	2739883	2838022	2815450	2243828	2440701	2449791	2465859	2682181	2780504	2604802	2366345	2826449	2365764	2444123	2974476	2894848	2629184	2242904	2855161	3018366	2161848	2555021	2731515	2620889	3044983	2240720	2308579	2318804	2282763	3126776	2213962	2518443	2743657	2977576	2427312	2430961	2495241	2508360	2404557	2863714	2585719	2689264	2359512	2555021	2575506	2341647	3024618	2569925	2475370	2544970	2503428	2874233	2419952	2589044	2436382	2530740	2528696	2474574	2471763	2555021	2560261
C34:2 PE	665989	644625	625088	596161	623979	609143	612857	643930	593430	652825	733066	608107	673678	624858	588462	576457	604804	639217	672001	634802	634395	617824	651684	622505	609010	626144	665989	633123	686311	675090	696408	695119	694011	775321	647391	673862	697278	678006	608529	625733	613909	630580	625598	694894	659273	656999	674140	622541	665989	701519	691026	775367	652453	648603	683405	678735	671667	691869	685985	689844	639716	627508	637416	632363	665989	691349
C34:0 PE	1680133	1719861	1715152	1669524	1706268	1737726	1512084	1289375	1435125	1485097	1714126	1516293	1626389	1562575	1514726	1598649	1532621	1552298	1530093	1478435	1296484	1483882	1795031	1574669	1514554	1557911	1680133	1612282	1783788	1530245	1920549	1924200	1653160	936078	1466084	1611660	1586870	1506171	1467574	1794279	1760266	1598371	1644451	1836875	1853071	1677416	1632891	1677697	1680133	1607607	1656412	1754261	1694361	1713270	1724434	1774790	1707081	2069236	1845855	1679511	1965167	1850171	1883297	1808065	1680133	1555468
C36:4 PE	7673618	7698935	7472745	7442601	7238389	7120836	7607663	7327403	6896039	6857645	8503447	7352011	7356838	7790394	7724825	7037509	6923999	7530747	7112519	6756641	7612538	6500983	6954487	7148864	7079499	6930275	7673618	7458929	7612286	7532576	8010780	8465845	7554256	4168360	7006898	7559596	7530802	7322474	7242747	8104404	7323733	7775410	8161808	8282289	8183360	8009361	7447877	7756285	7673618	8056054	7674525	8695534	7708108	8057630	7631793	8467294	7910384	7893086	8135388	7899533	7685790	7778461	7588305	7624152	7673618	7411071
C36:2 PE	6612025	6500927	7138770	6915036	7075345	6905865	6549354	6260707	6610280	6649993	6674049	6780265	6713761	6785284	6156605	6477640	6540839	6424175	6359871	6735305	6118405	6284205	6187493	6368093	6689319	6213992	6612025	6303023	6492429	6509542	6367420	6310396	6722553	9147898	6508585	6480648	6432585	6454484	6626086	6349867	6105930	6348976	6762971	6514585	6658271	6188171	6874248	6531662	6612025	6980297	6559550	6255257	6532354	6103728	6855889	6417891	6625820	6319434	6243453	6486820	6765798	6977752	6998549	6829021	6612025	6384514
C38:6 PE	21853678	22253105	21309169	21034565	20956561	20412611	22022154	21481183	18732568	19648698	24627536	20369510	22075963	22558461	21375356	19747606	18512708	21248746	20242319	19494938	21424302	18813054	19854526	20742930	20829731	20740859	21853678	21455462	20648180	20731849	24622648	23823882	22187090	14329028	22013039	21621227	22363920	20728370	20408396	22802913	20826523	22412091	22395149	22701525	21649280	23522588	21238493	21381716	21853678	22466456	22725957	22978424	21840693	23525836	22748136	22427615	22475622	21854301	22900508	22473593	21437431	21623152	22056302	22598404	21853678	21556173
C38:4 PE	26873419	27252426	27810246	27179588	27262568	26410599	25632017	23665972	25988083	24742170	27464896	25089906	24976042	25811844	26392523	26301913	25514085	26317401	26234986	23778727	26053089	24338107	26080077	25628731	25328708	25615663	26873419	26323715	27451287	26045110	26126558	28408560	26061224	18469039	23642037	27499599	26235919	25481542	25615754	28311965	27987535	27712936	29441200	28283196	27801092	26757250	26022625	27104550	26873419	27480143	28202426	28532936	28543790	27158837	26331566	29936691	26678459	28439621	28070179	29662913	29043610	29404583	27985522	28752336	26873419	26490704
C40:6 PE	26819428	27092701	28064477	26662043	27090986	26641970	23577571	23891244	22850007	25983380	27315277	24475280	27470211	26200319	23704898	24659254	22842992	25743950	26134749	25015065	22898061	23857809	26523241	24458368	25756591	27836463	26819428	26652903	26383439	24856648	31073621	28786256	29628378	30754269	26428862	27488269	26947620	25107035	23989600	27844680	27134022	25712685	26776656	27914413	25600417	27445773	27775510	27258736	26819428	27101531	27168577	25883266	26405121	28667531	28527753	28357619	27670318	29580906	27667137	28021281	28104777	28625160	29448831	30053516	26819428	26938280
C34:3 PE plasmalogen	618854	601577	703113	661078	668663	666893	674538	732319	675279	654559	547470	718459	727610	712928	543640	621072	637538	539543	577619	728847	620303	673148	546249	653085	672661	607563	618854	565541	551306	662823	495160	415141	522515	591490	670351	521841	565501	627937	771066	573465	598214	601758	614898	528071	610672	563957	710615	598018	618854	676255	547789	614592	631419	548702	670617	477424	633096	544849	527687	519920	548521	557595	567873	560020	618854	602025
C34:2 PE plasmalogen	6097845	6070125	7504344	7465831	7973640	7868127	6037718	6200165	6717683	6578479	5058219	6933181	6586141	6296761	5204138	6171454	6377266	4958529	5681734	6403827	5524594	6829917	6176927	6095888	6480496	5789131	6097845	5760054	5523367	6196090	4571659	4051429	4961811	6103070	6272652	5168953	5085995	5388751	7668161	5942779	6315149	5249909	5659082	5126605	6161409	5253579	6573014	6048691	6097845	6373994	5411438	5850999	6600471	5577812	6976330	5067266	6358266	5977211	5651364	5794390	6867468	6973039	7117558	7032089	6097845	5968490
C36:5 PE plasmalogen	6252162	6365314	6534731	6217576	6612376	6278557	6441312	5427540	6106606	5678023	6795002	5597249	6215122	6250103	7474854	5806817	5911751	6427833	6353730	5425282	6562255	5282749	6356094	5819147	5653717	5600924	6252162	6130920	6660806	6099487	5861275	6807958	6209057	2892185	4901127	6329822	6324878	6269783	5647917	6853154	5894626	6448227	6777626	6704890	6619204	6428862	5839640	6136111	6252162	6218378	6276690	7632624	5581111	6031967	5698929	6838658	5982656	7210390	6766220	6622672	7072364	7207647	6309195	6500333	6252162	6194029
C38:7 PE plasmalogen	180099552	178120886	169146533	160013461	165688472	167476000	175207362	178806834	167860003	151808791	200345274	172117784	155381340	178400843	173193324	168914179	160012856	185716448	177012075	147215674	192267389	163808875	160959022	176978937	167410624	168430726	180099552	179780947	170501832	173548020	175212666	194014900	166475454	106326166	172664052	186102484	182025412	175903561	174766055	182332852	176719422	188529295	193574654	178102737	172359703	193034683	156944927	174275244	180099552	179813804	191394073	192507021	187075538	184618120	183767129	187208388	181953747	175836720	207155023	197939905	172803694	174756478	176808200	176632387	180099552	184708122
C38:6 PE plasmalogen	13302180	13421305	14956874	14381272	13945076	14018486	14122845	14715513	13266922	13728512	14101680	14060868	13961669	14542569	13323663	13170515	13638593	12647018	12946126	13859203	13673099	13150183	12192062	13554408	14052173	12584454	13302180	13228493	13097205	14110735	12333961	11849804	12432964	10678830	13405262	12319606	12852403	13177627	14675925	12689567	12517952	13666407	12887498	12287483	13269671	12559447	13734138	12820349	13302180	13353652	12058043	13648042	12624266	12754423	13226386	12137429	13157545	12569791	12899945	12375034	13495486	13484430	13319789	13544752	13302180	13541094
C38:5 PE plasmalogen	15550977	15744663	17033413	16210070	16379897	16392220	14813561	14485346	15845961	15878526	15945485	15553270	15535488	15605828	15423498	15465596	15593963	15053815	15698392	14892896	14263189	14896259	15572229	14563398	14966086	15040459	15550977	15419704	16418622	15373549	14646570	15638124	15470309	14012954	13505878	15520366	14931604	14780337	15630406	16079887	15816897	15514049	16356474	16256697	16004976	14877583	15495588	15758937	15550977	15689769	14990725	15774777	15138958	15208557	14964681	15946579	14927291	16628809	15590604	15857626	17177201	17069882	16229753	16584758	15550977	15495211
C40:7 PE plasmalogen	36261695	37324593	36869828	35904255	36706323	37285379	33470428	34288947	34350107	34658174	37895683	36787385	35616646	37351677	32085240	35473486	33211660	34764396	35517288	33649002	32682867	33477765	35926541	35827462	34424714	34459313	36261695	36354106	35019796	34977162	36275715	35648581	35884491	37728371	34373041	35517161	34552318	34646370	36430703	37542146	37757469	35433737	37812483	39363761	36662338	36525039	36637004	36567655	36261695	35886149	38987300	36414314	35858792	38075244	38982667	36778478	37083960	37217498	39438897	37612833	37770452	36103341	37757583	37639879	36261695	36739142
C16:1 SM	231834	225453	241148	234210	204957	211001	240962	204094	179200	162075	207241	139405	174659	239512	244185	175446	319574	164404	160794	295152	366773	166542	166871	286331	228744	173180	231834	234336	257065	321373	178305	200824	178729	226687	262475	129153	191976	259867	236937	228827	187026	158242	206216	242023	323913	173592	221711	245649	231834	233501	243812	457371	175146	232409	226113	239560	210970	238326	328504	291862	254933	247110	197704	197820	231834	246750
C16:0 SM	1805407	1857056	1745665	1761983	1776180	1873107	1470083	1249244	1529957	1547801	1812931	1358099	1442851	1721022	1489459	1344164	1651391	1323870	1187125	1468634	1633544	1201763	1599023	1733299	1353224	1384704	1805407	1777217	1763527	1546785	1446735	1677494	1450818	1825782	1442136	1239253	1327093	1502233	1524780	2028321	1672123	1076743	1667076	2093569	2080374	1411182	1392298	1994181	1805407	1775032	1834883	2843218	1517870	1868066	1969312	2213749	1804115	2301815	2758716	2367212	2337169	2284389	2034607	2056258	1805407	1968667
C18:1 SM	21079344	21387097	22697454	23585604	20286498	20763321	16644472	16938984	16390723	14758662	22488663	17043402	17075256	18960746	18186180	16342821	18045000	20517689	19668345	16507814	18236964	17688826	17915669	19768803	21286522	18980463	21079344	20955377	20249969	18991857	21427381	24375034	20585596	15957937	19451862	19624542	19871981	18518746	19503631	21291994	20388511	17822420	19305296	21148000	20640099	21060001	17134485	21271576	21079344	21701157	20622276	23438525	21164184	23605927	23918392	26072955	22875785	24915059	26739759	25733503	28816566	28472108	23688123	23147747	21079344	21259586
C18:0 SM	21314238	21152095	15767271	16905971	17082714	18044761	12406211	13460400	17147089	14975771	24331727	16619475	15567138	17628524	16897888	15863305	15457069	20669382	19291658	12665786	16547559	14957273	22430929	18862649	16835527	17311238	21314238	21440110	18856147	13186671	20911616	25275775	18898674	18395612	15796755	22169063	17562544	14001840	16406574	26117041	22179013	14262924	20440458	28951982	22166936	20848379	14693191	23037018	21314238	22804939	20781392	23757510	21114729	25255259	26054536	32309979	23597425	27241411	29580924	26266224	25143384	26054221	26045585	25769480	21314238	21428193
C20:0 SM	440713	434637	354230	351831	426369	412729	335727	317245	440477	354084	555961	356862	355419	463645	401323	326359	381077	367331	429267	341424	419121	347669	482471	493611	351673	358244	440713	466037	366132	337153	400124	412370	408891	403953	397034	455985	392554	341353	376019	577583	438723	338415	421791	769447	537376	433670	415961	580523	440713	494591	495050	560727	353134	543770	669550	611791	465577	536819	505754	469094	422517	416744	468010	515841	440713	436343
sphingosine	1817931	1752770	1809429	1783366	1822938	1816024	1778574	1543675	1607978	1651888	1822460	1621247	1710609	1796828	1739845	2072819	1485847	1973099	1737581	1437893	2003051	1424244	1818724	2068020	1529021	1540103	1817931	1859588	1839374	1610722	1836767	2024623	1513993	924025	1747376	1960783	1804388	1986058	1683313	2070356	1898168	1897433	1929396	1879793	1732438	1931914	1560807	1805555	1817931	1790448	2146437	2075422	1951127	1906383	2035829	2023597	1769093	1742389	2044878	1910949	2016684	1963087	2118829	2114404	1817931	1786258
phytosphingosine	68049	67841	44508	50892	41365	42071	49443	51004	47744	57485	67232	49582	58148	67674	59481	59566	51151	58793	71533	47105	57136	46567	67744	60220	52417	53808	68049	70885	72987	51783	72134	68626	59876	44001	50938	58011	62527	54134	48865	77371	73160	71548	80163	98708	71818	67861	64602	71974	68049	73631	78000	93194	61774	75282	75835	76349	75906	70599	65461	65582	56327	57862	56714	54906	68049	67667
sphinganine	168078	172671	172782	175922	172892	172222	153992	144149	166825	158198	181013	143394	163475	184008	166319	189154	146552	192060	159825	134244	176533	117734	174014	177572	134727	150776	168078	175194	172683	135507	161984	186909	141561	117351	150993	181116	171487	169716	147683	204100	200026	178709	196843	200933	169855	170873	140934	177077	168078	165158	206581	201052	183387	186213	185309	206890	172107	172988	198231	174162	207467	201564	199287	198234	168078	160538
C16:0 Ceramide (d18:1)	38554	48114	59712	55924	57609	56260	38725	37876	70962	58879	66669	54168	30609	31565	16756	39369	36176	33348	16993	30169	24180	22642	44685	37714	14645	19340	38554	39639	31281	20156	25551	32003	19823	43115	25006	33760	30483	12249	20514	39909	68259	15409	59650	75009	82387	60546	50496	27340	38554	43978	35034	72216	57889	53872	62447	48048	48723	46304	70310	54847	60682	79459	61717	57066	38554	47296
C24:1 ceramide (d18:1)	250277	243607	305295	314304	319632	299087	259501	266455	334693	329132	261925	382262	257242	305068	153891	208173	235840	240352	256713	298086	212557	318478	252949	313509	205130	153198	250277	282662	256369	199585	166582	136152	283427	229175	294467	260949	205803	204772	221084	154475	258184	201144	213351	364160	353862	228515	297319	210847	250277	257746	337048	305239	181407	230911	500376	205163	315979	450595	288981	367233	310344	326174	289873	260707	250277	301863
C34:1 DAG	26918	36405	68817	57108	33470	28980	27603	33184	40938	32558	34465	34624	42949	39039	20187	30073	19481	44670	27220	32739	20563	18800	30338	34694	16106	27830	26918	22909	24710	19975	27266	23245	22689	18695	33898	22439	23681	33821	28141	28004	26154	32429	28695	30015	30442	29436	39703	35760	26918	30775	38272	31565	26452	29939	32296	34902	26035	29449	29547	30699	26380	22190	24510	25193	26918	18295
cAMP	297423	303176	366478	368159	168153	145233	130095	186068	100999	67897	308938	59871	154211	263198	302982	112066	264175	210029	259803	266732	181028	221034	61041	188735	462772	226655	297423	329029	300075	336700	251789	313400	355487	124878	433297	198794	283864	236918	234253	136902	211283	188086	236882	278847	437530	316043	265421	335910	297423	305540	216396	548176	608728	567407	523604	311393	622162	340744	359094	503172	300906	312196	123558	164929	297423	256025
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	formula	mz	neutral_mass	refmet_name	rt
phenylalanine-d8	C9H3D8NO2	174.1357	173.1292	phenylalanine-d8 [iSTD]	6.71
valine-d8	C5H3D8NO2	126.1367	125.1292	valine-d8 [iSTD]	7.4
1-methyladenosine	C11H15N5O4	282.1193	281.1124	1-Methyladenosine	7.68
1-methylhistamine	C6H11N3	126.1028	125.0953	1-Methylhistamine	9.64
1-methylnicotinamide	C7H9N2O	137.0707	137.0715	1-Methyl nicotinamide	8.23
21-deoxycortisol	C21H30O4	347.221	346.2144	21-Deoxycortisol	2.02
2'-deoxyadenosine	C10H13N5O3	252.1086	251.1018	Deoxyadenosine	5.21
2'-deoxycytidine	C9H13N3O4	228.0969	227.0906	Deoxycytidine	5.98
2'-O-methyladenosine	C11H15N5O4	282.1194	281.112405	2'-O-Methyladenosine	4.68
3-methoxytyramine	C9H13NO2	168.1012	167.0946	3-Methoxytyramine	6.4
3-methylhistidine	C7H11N3O2	170.0917	169.0851	3-Methylhistidine	9.8
4-acetamidobutanoate	C6H11NO3	146.0809	145.0739	4-Acetamidobutanoic acid	3.22
4-guanidinobutanoate	C5H11N3O2	146.092	145.0851	4-Guanidinobutanoic acid	7.22
5-methylcytidine	C10H15N3O5	258.1082	257.1012	5-Methylcytidine	6
5-methylcytosine	C5H7N3O	126.0664	125.0589	5-Methylcytosine	6.13
7-methylguanine	C6H7N5O	166.0717	165.0651	7-Methylguanine	5.75
acetylcholine	C7H16NO2	146.1172	146.1181	Acetylcholine	7.8
acisoga	C9H16N2O2	185.1275	184.121178	Acisoga	5.68
adenosine	C10H13N5O4	268.1037	267.0968	Adenosine	4.99
ADMA	C8H18N4O2	203.1494	202.143	Dimethylarginine	9.77
agmatine	C5H14N4	131.1292	130.1218	Agmatine	9.15
ala-ala	C6H12N2O3	161.0915	160.084793	Ala-Ala	8.03
alanine	C3H7NO2	90.0551	89.0477	Alanine	7.76
allantoin	C4H6N4O3	159.0507	158.044	Allantoin	3.54
alloisoleucine	C6H13NO2	132.102	131.0946	Alloisoleucine	8.15
alpha-glycerophosphocholine	C8H20NO6P	258.1098	257.1028	sn-Glycero-3-phosphocholine	10.37
anserine	C10H16N4O3	241.1286	240.1222	Anserine	10.44
arachidoyl ethanolamide	C22H45NO2	356.3517	355.345	Eicosanoyl-EA	2
arginine	C6H14N4O2	175.1182	174.1117	Arginine	9.11
asparagine	C4H8N2O3	133.0608	132.0535	Asparagine	7.85
aspartate	C4H7NO4	134.0448	133.0375	Aspartic acid	7.84
beta-alanine	C3H7NO2	90.0552	89.0477	beta-Alanine	7.97
beta-guanidinopropionate	C4H9N3O2	132.0768	131.0695	3-Guanidinopropanoic acid	7.46
betaine	C5H11NO2	118.0866	117.079	Betaine	8.96
biliverdin	C33H34N4O6	583.2541	582.2478	Biliverdin	1.97
butyrobetaine	C7H15NO2	146.1172	145.1103	3-Dehydroxycarnitine	8.75
carnitine	C7H15NO3	162.1119	161.1052	Carnitine	8.78
C2 carnitine	C9H17NO4	204.122	203.1158	CAR(2:0)	8.66
C3 carnitine	C10H19NO4	218.1378	217.1314	CAR(3:0)	8.32
C3-DC carnitine	C10H17NO6	248.1125	247.1056	CAR(DC3:0)	9.38
C3-DC-CH3 carnitine	C11H19NO6	262.1283	261.1212	CAR(DC3:0(2Me))	8.53
C4 carnitine	C11H21NO4	232.1536	231.1471	CAR(4:0)	7.99
C4-OH carnitine	C11H21NO5	248.1488	247.142	CAR(4:0(OH))	8.82
C5 carnitine	C12H23NO4	246.1695	245.1627	CAR(5:0)	7.78
C5:1 carnitine	C12H21NO4	244.154	243.1471	CAR(5:1)	7.85
C6 carnitine	C13H25NO4	260.1854	259.1784	CAR(6:0)	7.54
C8 carnitine	C15H29NO4	288.2166	287.2097	CAR(8:0)	7.32
C10 carnitine	C17H33NO4	316.2475	315.241	CAR(10:0)	7.13
C12 carnitine	C19H37NO4	344.2788	343.2723	CAR(12:0)	6.94
C12:1 carnitine	C19H35NO4	342.2632	341.2566	CAR(12:1)	6.96
C14 carnitine	C21H41NO4	372.31	371.3036	CAR(14:0)	6.78
C14:1 carnitine	C21H39NO4	370.2944	369.2879	CAR(14:1)	6.79
C14:2 carnitine	C21H37NO4	368.2789	367.2723	CAR(14:2)	6.85
C16 carnitine	C23H45NO4	400.3412	399.3349	CAR(16:0)	6.67
C16-OH carnitine	C23H45NO5	416.3364	415.3298	CAR(16:0(OH))	7.1
C18 carnitine	C25H49NO4	428.3728	427.3662	CAR(18:0)	6.55
C18:1 carnitine	C25H47NO4	426.357	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	424.3415	423.3349	CAR(18:2)	6.61
C20 carnitine	C27H53NO4	456.404	455.3975	CAR(20:0)	6.45
C20:4 carnitine	C31H54NO4	448.3413	447.3349	CAR(20:4)	6.53
cadaverine	C5H14N2	103.1232	102.1157	Cadaverine	9.33
C-glycosyltryptophan	C17H22N2O7	367.1492	366.1427	C-Glycosyltryptophan	7.06
choline	C5H14NO	104.1072	104.1075	Choline	8.3
citrulline	C6H13N3O3	176.1021	175.0957	Citrulline	8.31
creatine	C4H9N3O2	132.0768	131.0695	Creatine	8.27
creatinine	C4H7N3O	114.0665	113.0589	Creatinine	6.48
cyclohexylamine	C6H13N	100.1122	99.1048	Cyclohexylamine	6.45
cysteine	C3H7NO2S	122.0273	121.0198	Cysteine	7.19
cystine	C6H12N2O4S2	241.0304	240.023848	Cystine	8.98
cytidine	C9H13N3O5	244.0923	243.0855	Cytidine	5.85
ectoine	C6H10N2O2	143.0813	142.0742	Ectoine	8.9
GABA	C4H9NO2	104.0708	103.0633	gamma-Aminobutyric acid	7.52
glutamate	C5H9NO4	148.0601	147.0532	Glutamic acid	7.56
glutamine	C5H10N2O3	147.076	146.0691	Glutamine	7.97
glutathione reduced	C10H17N3O6S	308.0905	307.0838	Glutathione	7.79
glycine	C2H5NO2	76.0394	75.032	Glycine	7.87
guanidinoacetate	C3H7N3O2	118.0614	117.0538	Guanidoacetic acid	7.81
guanosine	C10H13N5O5	284.0986	283.0917	Guanosine	5.26
hippurate	C9H9NO3	180.0646	179.0582	Hippuric acid	2.68
histamine	C5H9N3	112.0873	111.0796	Histamine	9.21
histidine	C6H9N3O2	156.0763	155.0695	Histidine	9.32
homoarginine	C7H16N4O2	189.1336	188.1273	Homoarginine	9.15
hydroxyproline	C5H9NO3	132.0656	131.0582	Hydroxyproline	7.84
hypotaurine	C2H7NO2S	110.0274	109.0198	Hypotaurine	7.94
imidazole propionate	C6H8N2O2	141.0656	140.058578	Imidazolepropionic acid	7.43
inosine	C10H12N4O5	269.0877	268.0808	Inosine	4.81
isoleucine	C6H13NO2	132.102	131.0946	Isoleucine	7.09
kynurenate	C10H7NO3	190.0488	189.0426	Kynurenic acid	5.2
leucine	C6H13NO2	132.102	131.0946	Leucine	6.95
linoleoyl ethanolamide	C20H37NO2	324.2891	323.2824	Linoleoyl-EA	2
lysine	C6H14N2O2	147.1125	146.1055	Lysine	9.33
methionine	C5H11NO2S	150.0579	149.0511	Methionine	7.02
methyl N-methylanthranilate	C9H11NO2	166.0856	165.078979	Methyl N-methylanthranilate	1.99
methylguanidine	C2H7N3	574.0709	73.064	Methylguanidine	6.81
methylimidazoleacetate	C6H8N2O2	141.0657	140.0586	Methylimidazoleacetic acid	8.84
methylthioadenosine	C11H15N5O3S	298.0963	297.0896	5'-Methylthioadenosine	4.25
N1-acetylspermidine	C9H21N3O	188.1748	187.1685	N1-Acetylspermidine	9.83
N1-methyl-2-pyridone-5-carboxamide	C7H8N2O2	153.0656	152.0586	N1-Methyl-2-pyridone-5-carboxamide	4.32
N2,N2-dimethylguanosine	C12H17N5O5	312.1297	311.12297	N2,N2-Dimethylguanosine	5.32
N4-acetylcytidine	C11H15N3O6	286.1029	285.0961	N4-Acetylcytidine	4.26
N6,N6,N6-trimethyllysine	C9H20N2O2	189.1588	188.1525	N-6-Trimethyllysine	11.2
N6,N6-dimethyllysine	C8H18N2O2	175.1434	174.136828	N(6),N(6)-Dimethyl-lysine	10.23
N6-acetyllysine	C8H16N2O3	189.1223	188.1161	N6-Acetyllysine	8.35
N6-methyllysine	C7H16N2O2	161.1279	160.1212	N(6)-Methyllysine	9.97
N-acetylalanine	C5H9NO3	132.0656	131.0582	N-Acetylalanine	3.53
N-acetylaspartate	C6H9NO5	176.0545	175.0481	N-Acetylaspartic acid	4.32
N-acetylglutamine	C7H12N2O4	189.086	188.0797	N-Acetylglutamine	6.91
N-acetylhistidine	C8H11N3O3	198.0863	197.08	N-Acetylhistidine	8.43
N-acetylleucine	C8H15NO3	174.1117	173.1052	N-Acetylleucine	2.89
N-acetylmethionine	C7H13NO3S	192.068	191.0616	N-Acetylmethionine	3.4
N-acetylornithine	C7H14N2O3	175.1069	174.1004	N-Acetylornithine	8.37
N-acetylphenylalanine	C11H13NO3	208.0959	207.0895	N-Acetylphenylalanine	3.08
N-acetylputrescine	C6H14N2O	131.1179	130.1106	N-Acetylputrescine	7.93
N-acetyltryptophan	C13H14N2O3	247.1072	246.1004	N-Acetyl-D-tryptophan	2.78
N-alpha-acetylarginine	C8H16N4O3	217.1286	216.1222	N-Acetylarginine	8.14
N-carbamoyl-beta-alanine	C4H8N2O3	133.0608	132.0535	Ureidopropionic acid	4.08
niacinamide	C6H6N2O	123.0557	122.048	Niacinamide	3.79
N-lauroylglycine	C14H27NO3	258.2062	257.199094	N-Lauroylglycine	2.41
NMMA	C7H16N4O2	189.1336	188.1273	Targinine	9.33
N-nitroso-pyrrolidine	C4H8N2O	101.0712	100.063663	N-Nitroso-pyrrolidine	2.06
oleoyl glycine	C20H37NO3	340.2838	339.2773	N-Oleoyl glycine	1.86
ornithine	C5H12N2O2	133.0972	132.0899	Ornithine	9.32
pantothenate	C9H17NO5	220.117	219.1107	Pantothenic acid	2.97
pantothenol	C9H19NO4	206.1377	205.1314	Pantothenol	3.83
phenylalanine	C9H11NO2	166.0856	165.079	Phenylalanine	6.7
phosphocholine	C5H14NO4P	184.0724	183.066	Choline phosphate	10.81
pipecolate	C6H11NO2	130.0863	129.079	Pipecolic acid	7.96
pro-gly	C7H12N2O3	173.0914	172.084793	Pro-Gly	8.41
proline	C5H9NO2	116.071	115.0633	Proline	8.09
proline-betaine	C7H13NO2	144.1017	143.0946	Proline betaine	9.25
putrescine	C4H12N2	89.1074	88.1	Putrescine	9.39
pyridoxamine	C8H12N2O2	169.0965	168.0899	Pyridoxamine	8.99
S-adenosylhomocysteine	C14H20N6O5S	385.1282	384.1216	S-Adenosylhomocysteine	8.09
S-adenosylmethionine	C15H23N6O5S	399.1438	399.1451	S-Adenosylmethionine	10.11
SDMA	C8H18N4O2	203.1494	202.143	Symmetric dimethyl-arginine	9.63
serine	C3H7NO3	106.0501	105.0426	Serine	7.61
serotonin	C10H12N2O	177.1014	176.095	Serotonin	6.28
S-methyl-L-cysteine-S-oxide	C4H9NO3S	152.0383	151.030316	S-Methylcysteine S-oxide	8.66
taurine	C2H7NO3S	126.0222	125.0147	Taurine	6.02
thiamine	C12H17N4OS	265.1115	265.1123	Thiamine	9.77
threonine	C4H9NO3	120.0659	119.0582	Threonine	7.53
trigonelline	C7H7NO2	138.0548	137.0477	Trigonelline	8.86
trimethylamine-N-oxide	C3H9NO	76.0758	75.0684	Trimethylamine N-oxide	8.11
trimethylbenzene	C9H12	121.1016	120.0939	Trimethylbenzene	1.77
tryptophan	C11H12N2O2	205.0961	204.0899	Tryptophan	6.48
tyrosine	C9H11NO3	182.0802	181.0739	Tyrosine	6.78
urocanate	C6H6N2O2	139.0501	138.0429	Urocanic acid	4.62
valine	C5H11NO2	118.0866	117.079	Valine	7.39
xanthine	C5H4N4O2	153.0403	152.0334	Xanthine	3.7
xanthosine	C10H12N4O6	285.0825	284.0757	Xanthosine	4.32
C14:0 LPC	C22H46NO7P	468.3081	467.3012	LPC(14:0)	7.87
C16:1 LPC	C24H48NO7P	494.3239	493.3168	LPC(16:1)	7.79
C16:0 LPC	C24H50NO7P	496.3396	495.3325	LPC(0:0/16:0)	7.73
C18:3 LPC	C26H48NO7P	518.3217	517.3168	LPC(18:3)	7.74
C18:2 LPC	C26H50NO7P	520.3401	519.3325	LPC(0:0/18:2)	7.72
C18:1 LPC	C26H52NO7P	522.3556	521.3481	LPC(18:1)	7.66
C18:0 LPC	C26H54NO7P	524.3714	523.3638	LPC(18:0)	7.61
C20:4 LPC	C28H50NO7P	544.34	543.3325	LPC(20:4)	7.51
C20:1 LPC	C28H56NO7P	550.3872	549.3794	LPC(20:1)	7.53
C22:6 LPC	C30H50NO7P	568.3386	567.3325	LPC(22:6)	7.49
C22:4 LPC	C30H54NO7P	572.3699	571.3638	LPC(22:4)	7.44
C24:0 LPC	C32H66NO7P	608.4645	607.4577	LPC(24:0)	7.31
C18:1 LPC plasmalogen A	C26H54NO6P	508.376	507.3689	LPC(P-18:0)/LPC(O-18:1)_hp_a	7.77
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	454.2924	453.2855	LPE(16:0)	6.25
C18:3 LPE	C23H42NO7P	476.2744	475.2699	LPE(18:3)	6.25
C18:1 LPE	C23H46NO7P	480.3081	479.3012	LPE(18:1)	6.13
C18:0 LPE	C23H48NO7P	482.324	481.3168	LPE(18:0)	6.18
C20:4 LPE	C25H44NO7P	502.2927	501.2855	LPE(20:4)	6.1
C20:0 LPE	C25H52NO7P	510.3555	509.3481	LPE(20:0)	7.66
C22:6 LPE	C27H44NO7P	526.293	525.2855	LPE(22:6)	6.08
C30:0 PC	C38H76NO8P	706.5345	705.5309	PC(30:0)	6.71
C34:4 PC	C42H76NO8P	754.5331	753.5309	PC(34:4)	6.57
C34:3 PC	C42H78NO8P	756.5454	755.5465	PC(34:3)	6.71
C34:3 PC plasmalogen	C42H80NO7P	742.5717	741.5672	PC(P-34:2)/PC(O-34:3)	6.56
C36:5 PC plasmalogen	C44H80NO7P	766.5691	765.5672	PC(P-36:4)/PC(O-36:5)	6.48
C36:3 PE plasmalogen	C41H78NO7P	728.5556	727.5516	PE(P-36:2)/PE(O-36:3)	5.41
C38:7 PC plasmalogen	C46H80NO7P	790.5699	789.5672	PC(P-38:6)/PC(O-38:7)	6.45
C38:6 PC plasmalogen	C46H82NO7P	792.5849	791.5829	PC(P-38:5)/PC(O-38:6)	6.44
C34:2 PE	C39H74NO8P	716.5191	715.5152	PE(34:2)	5.47
C34:0 PE	C39H78NO8P	720.5505	719.5465	PE(34:0)	6.7
C36:4 PE	C41H74NO8P	740.5194	739.5152	PE(36:4)	5.41
C36:2 PE	C41H78NO8P	744.5508	743.5465	PE(36:2)	5.44
C38:6 PE	C43H74NO8P	764.5172	763.5152	PE(38:6)	5.4
C38:4 PE	C43H78NO8P	768.5483	767.5465	PE(38:4)	5.38
C40:6 PE	C45H78NO8P	792.5486	791.5465	PE(40:6)	5.36
C34:3 PE plasmalogen	C39H74NO7P	700.5238	699.5203	PE(P-34:2)/PE(O-34:3)	5.43
C34:2 PE plasmalogen	C39H76NO7P	702.5395	701.5359	PE(P-34:1)/PE(O-34:2)	5.43
C36:5 PE plasmalogen	C41H74NO7P	724.5242	723.5203	PE(P-36:4)/PE(O-36:5)	5.36
C38:7 PE plasmalogen	C43H74NO7P	748.5222	747.5203	PE(P-38:6)/PE(O-38:7)	5.34
C38:6 PE plasmalogen	C43H76NO7P	750.537	749.5359	PE(P-38:5)/PE(O-38:6)	5.33
C38:5 PE plasmalogen	C43H78NO7P	752.5531	751.5516	PE(P-38:4)/PE(O-38:5)	5.33
C40:7 PE plasmalogen	C45H78NO7P	776.5534	775.5516	PE(P-40:6)/PE(O-40:7)	5.3
C16:1 SM	C39H77N2O6P	701.5553	700.5519	SM(d18:1/16:1)	7.2
C16:0 SM	C39H79N2O6P	703.5711	702.5676	SM(d18:1/16:0)	7.18
C18:1 SM	C41H81N2O6P	729.5872	728.5832	SM(d18:1/18:1)	7.13
C18:0 SM	C41H83N2O6P	731.6023	730.5989	SM(d18:1/18:0)	7.11
C20:0 SM	C43H87N2O6P	759.6309	758.6302	SM(d18:1/20:0)	7.06
sphingosine	C18H37NO2	300.2891	299.2824	Sphingosine	5.78
phytosphingosine	C18H39NO3	318.2996	317.293	Phytosphingosine	5.89
sphinganine	C18H39NO2	302.3047	301.2981	Sphinganine	5.8
C16:0 Ceramide (d18:1)	C34H67NO3	538.5201	537.5121	Cer(d18:1/16:0)	1.87
C24:1 ceramide (d18:1)	C42H83NO3	648.6262	649.6373	Cer(d18:0/24:1)	1.83
C34:1 DAG	C37H70O5	617.5106	594.5223	DG(34:1)	1.6
cAMP	C10H12N5O6P	330.0592	329.0525	3',5' cyclic AMP	6.92
METABOLITES_END
#END