#METABOLOMICS WORKBENCH efahy_20230425_000063 DATATRACK_ID:3960 STUDY_ID:ST002641 ANALYSIS_ID:AN004313 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 Hypothalamus
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=0242m_MoTrPAC_PASS1B_HP-PREFA01.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFB01	Group:QC-Pooled | Timepoint:0 hour | Sex:-	raw_file=0242n_MoTrPAC_PASS1B_HP-PREFB01.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_Sed01	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0242o_MoTrPAC_PASS1B_HP-Sed01-HYP.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_Sed02	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0242p_MoTrPAC_PASS1B_HP-Sed02-HYP.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_IPE01	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0242q_MoTrPAC_PASS1B_HP-IPE01-HYP.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_IPE02	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0242r_MoTrPAC_PASS1B_HP-IPE02-HYP.raw
SUBJECT_SAMPLE_FACTORS           	0BD282C7-7832-4581-9089-08A32D557034	90218015403	Group:Training | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0243_MoTrPAC_PASS1B_HP-90218015403-HYP.raw
SUBJECT_SAMPLE_FACTORS           	3719CB62-B551-49BE-94A0-E51DFE13D30D	90225015403	Group:Training | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0244_MoTrPAC_PASS1B_HP-90225015403-HYP.raw
SUBJECT_SAMPLE_FACTORS           	F65955CE-E49F-48C7-B861-02A2FDF6F9B8	90227015403	Group:Training | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0245_MoTrPAC_PASS1B_HP-90227015403-HYP.raw
SUBJECT_SAMPLE_FACTORS           	0559B193-BED3-4170-B045-10A2B6441CB6	90229015403	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0246_MoTrPAC_PASS1B_HP-90229015403-HYP.raw
SUBJECT_SAMPLE_FACTORS           	90CFE5A4-76FE-4458-A2B1-A66F0B60118E	90232015403	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0247_MoTrPAC_PASS1B_HP-90232015403-HYP.raw
SUBJECT_SAMPLE_FACTORS           	F0D83B29-8EFA-4CDE-B1AA-2358AC220ECF	90237015403	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0248_MoTrPAC_PASS1B_HP-90237015403-HYP.raw
SUBJECT_SAMPLE_FACTORS           	1628FB23-6F66-47D4-8D82-63C87726F0FD	90245015403	Group:Control | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0249_MoTrPAC_PASS1B_HP-90245015403-HYP.raw
SUBJECT_SAMPLE_FACTORS           	69FD4884-786D-4F2A-97B1-6174FBD25D60	90248015403	Group:Control | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0250_MoTrPAC_PASS1B_HP-90248015403-HYP.raw
SUBJECT_SAMPLE_FACTORS           	0D5071F5-D166-4CF1-BE8B-EB4DF6E04C0E	90251015403	Group:Training | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0251_MoTrPAC_PASS1B_HP-90251015403-HYP.raw
SUBJECT_SAMPLE_FACTORS           	07AF7369-F082-4CA7-99D5-D973F4A162C9	90252015403	Group:Control | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0252_MoTrPAC_PASS1B_HP-90252015403-HYP.raw
SUBJECT_SAMPLE_FACTORS           	2479BEE5-2A38-4D09-B15B-B1715F561A9F	90254015403	Group:Training | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0253_MoTrPAC_PASS1B_HP-90254015403-HYP.raw
SUBJECT_SAMPLE_FACTORS           	0A4A7935-3AF4-463F-84E3-DCF07671509D	90258015403	Group:Training | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0254_MoTrPAC_PASS1B_HP-90258015403-HYP.raw
SUBJECT_SAMPLE_FACTORS           	04C84D7E-FC8C-422F-AE4B-CAFADB63407B	90259015403	Group:Training | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0255_MoTrPAC_PASS1B_HP-90259015403-HYP.raw
SUBJECT_SAMPLE_FACTORS           	F9BEE1FA-E2DB-4BE4-A79C-99D585D6FD17	90265015403	Group:Control | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0256_MoTrPAC_PASS1B_HP-90265015403-HYP.raw
SUBJECT_SAMPLE_FACTORS           	A77AC89A-1D9E-4516-9DA4-2BE99C8126EF	90266015403	Group:Control | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0257_MoTrPAC_PASS1B_HP-90266015403-HYP.raw
SUBJECT_SAMPLE_FACTORS           	2B969165-1A52-43AA-8FD9-39AFA62F094F	90267015403	Group:Training | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=0258_MoTrPAC_PASS1B_HP-90267015403-HYP.raw
SUBJECT_SAMPLE_FACTORS           	22D700B9-EDD0-4BC8-8155-EB9C39417F81	90280015403	Group:Training | Timepoint:4 weeks of training | Sex:Male	raw_file=0259_MoTrPAC_PASS1B_HP-90280015403-HYP.raw
SUBJECT_SAMPLE_FACTORS           	1CA4210C-3CE6-4A5A-996B-673EBDEB3B81	90281015403	Group:Training | Timepoint:4 weeks of training | Sex:Male	raw_file=0260_MoTrPAC_PASS1B_HP-90281015403-HYP.raw
SUBJECT_SAMPLE_FACTORS           	9F3E1040-D409-421E-B635-2572DC20ED89	90283015403	Group:Training | Timepoint:4 weeks of training | Sex:Male	raw_file=0261_MoTrPAC_PASS1B_HP-90283015403-HYP.raw
SUBJECT_SAMPLE_FACTORS           	569A9229-04E8-414A-A195-FE9E8F1B66AB	90289015403	Group:Training | Timepoint:4 weeks of training | Sex:Male	raw_file=0262_MoTrPAC_PASS1B_HP-90289015403-HYP.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFA02	Group:QC-DriftCorrection | Timepoint:0 hour | Sex:-	raw_file=0262a_MoTrPAC_PASS1B_HP-PREFA02.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFB02	Group:QC-Pooled | Timepoint:0 hour | Sex:-	raw_file=0262b_MoTrPAC_PASS1B_HP-PREFB02.raw
SUBJECT_SAMPLE_FACTORS           	E4271AF1-899A-4A65-9D8D-BF18CEE3F1CF	90292015403	Group:Training | Timepoint:4 weeks of training | Sex:Male	raw_file=0263_MoTrPAC_PASS1B_HP-90292015403-HYP.raw
SUBJECT_SAMPLE_FACTORS           	2E37478F-525F-4E5E-A882-EE75FD0CFB29	90406015403	Group:Training | Timepoint:4 weeks of training | Sex:Female	raw_file=0264_MoTrPAC_PASS1B_HP-90406015403-HYP.raw
SUBJECT_SAMPLE_FACTORS           	A9CE3E3D-31A0-4443-8A7F-8FD831D79248	90410015403	Group:Training | Timepoint:4 weeks of training | Sex:Female	raw_file=0265_MoTrPAC_PASS1B_HP-90410015403-HYP.raw
SUBJECT_SAMPLE_FACTORS           	3D5BC47C-BB3D-45A2-8DB8-D7ADCD51997C	90412015403	Group:Training | Timepoint:4 weeks of training | Sex:Female	raw_file=0266_MoTrPAC_PASS1B_HP-90412015403-HYP.raw
SUBJECT_SAMPLE_FACTORS           	89D6F615-D17C-4EB9-88EB-A602940FF179	90416015403	Group:Training | Timepoint:4 weeks of training | Sex:Female	raw_file=0267_MoTrPAC_PASS1B_HP-90416015403-HYP.raw
SUBJECT_SAMPLE_FACTORS           	FE012DC0-AF32-4C70-A4D4-F042B8BC4EC6	90420015403	Group:Training | Timepoint:4 weeks of training | Sex:Female	raw_file=0268_MoTrPAC_PASS1B_HP-90420015403-HYP.raw
SUBJECT_SAMPLE_FACTORS           	6D680EA2-C62B-4A35-8B6E-2ED6A79CB017	90421015403	Group:Training | Timepoint:1 week of training or control time | Sex:Male	raw_file=0269_MoTrPAC_PASS1B_HP-90421015403-HYP.raw
SUBJECT_SAMPLE_FACTORS           	53F914B0-FD4F-4340-84A6-48341EAB3798	90422015403	Group:Training | Timepoint:1 week of training or control time | Sex:Male	raw_file=0270_MoTrPAC_PASS1B_HP-90422015403-HYP.raw
SUBJECT_SAMPLE_FACTORS           	D350D633-8D95-4783-99F2-BB8294D2EC32	90423015403	Group:Training | Timepoint:1 week of training or control time | Sex:Male	raw_file=0271_MoTrPAC_PASS1B_HP-90423015403-HYP.raw
SUBJECT_SAMPLE_FACTORS           	0DBFEB04-1B58-43CF-BAFD-9AA9915B67F6	90426015403	Group:Training | Timepoint:1 week of training or control time | Sex:Male	raw_file=0272_MoTrPAC_PASS1B_HP-90426015403-HYP.raw
SUBJECT_SAMPLE_FACTORS           	10E282EB-1DBA-406E-BD5D-81027083A01D	90430015403	Group:Training | Timepoint:1 week of training or control time | Sex:Male	raw_file=0273_MoTrPAC_PASS1B_HP-90430015403-HYP.raw
SUBJECT_SAMPLE_FACTORS           	4E974304-21EB-42E8-A729-A7FB6B406E64	90439015403	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=0274_MoTrPAC_PASS1B_HP-90439015403-HYP.raw
SUBJECT_SAMPLE_FACTORS           	6527EC12-E7EB-4F17-BF0A-0AC7CD1819A0	90441015403	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=0275_MoTrPAC_PASS1B_HP-90441015403-HYP.raw
SUBJECT_SAMPLE_FACTORS           	AEB1611A-F29E-43F8-B9F3-A2BC4F9EB504	90444015403	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=0276_MoTrPAC_PASS1B_HP-90444015403-HYP.raw
SUBJECT_SAMPLE_FACTORS           	FDA87A8D-3634-4C42-9A1A-0EA03B58BB01	90449015403	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=0277_MoTrPAC_PASS1B_HP-90449015403-HYP.raw
SUBJECT_SAMPLE_FACTORS           	CDCFA3F1-07ED-4737-A36D-15EFEC325AA5	90450015403	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=0278_MoTrPAC_PASS1B_HP-90450015403-HYP.raw
SUBJECT_SAMPLE_FACTORS           	B73AB139-7210-4498-9CCF-E1DBE6EBA71C	90559015403	Group:Training | Timepoint:1 week of training or control time | Sex:Female	raw_file=0279_MoTrPAC_PASS1B_HP-90559015403-HYP.raw
SUBJECT_SAMPLE_FACTORS           	EA5C8932-9325-4DA5-96BB-50CD49CEDD10	90560015403	Group:Training | Timepoint:1 week of training or control time | Sex:Female	raw_file=0280_MoTrPAC_PASS1B_HP-90560015403-HYP.raw
SUBJECT_SAMPLE_FACTORS           	0645F621-878C-4C9B-84A6-58862BAA17D9	90564015403	Group:Training | Timepoint:1 week of training or control time | Sex:Female	raw_file=0281_MoTrPAC_PASS1B_HP-90564015403-HYP.raw
SUBJECT_SAMPLE_FACTORS           	68083256-8DAA-4185-B446-0CAF600474B5	90567015403	Group:Training | Timepoint:1 week of training or control time | Sex:Female	raw_file=0282_MoTrPAC_PASS1B_HP-90567015403-HYP.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFA03	Group:QC-DriftCorrection | Timepoint:0 hour | Sex:-	raw_file=0282a_MoTrPAC_PASS1B_HP-PREFA03.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFB03	Group:QC-Pooled | Timepoint:0 hour | Sex:-	raw_file=0282b_MoTrPAC_PASS1B_HP-PREFB03.raw
SUBJECT_SAMPLE_FACTORS           	6A013AA1-4D1E-4B75-B691-6BA22D928E51	90571015403	Group:Training | Timepoint:1 week of training or control time | Sex:Female	raw_file=0283_MoTrPAC_PASS1B_HP-90571015403-HYP.raw
SUBJECT_SAMPLE_FACTORS           	B137E81D-A9DE-4E3A-8E2B-AD6C22920B7E	90576015403	Group:Training | Timepoint:2 weeks of training | Sex:Female	raw_file=0284_MoTrPAC_PASS1B_HP-90576015403-HYP.raw
SUBJECT_SAMPLE_FACTORS           	DC8B35E8-4AA8-4829-8569-F223D069620C	90578015403	Group:Training | Timepoint:2 weeks of training | Sex:Female	raw_file=0285_MoTrPAC_PASS1B_HP-90578015403-HYP.raw
SUBJECT_SAMPLE_FACTORS           	8904857C-2073-4BBA-AC7C-1EC239E5BFF7	90581015403	Group:Training | Timepoint:2 weeks of training | Sex:Female	raw_file=0286_MoTrPAC_PASS1B_HP-90581015403-HYP.raw
SUBJECT_SAMPLE_FACTORS           	1F9BD644-303F-43E7-94BE-FF6654306F5E	90585015403	Group:Training | Timepoint:2 weeks of training | Sex:Female	raw_file=0287_MoTrPAC_PASS1B_HP-90585015403-HYP.raw
SUBJECT_SAMPLE_FACTORS           	0409BED3-F9FE-4C06-9920-74F5E5CA04A3	90587015403	Group:Training | Timepoint:2 weeks of training | Sex:Female	raw_file=0288_MoTrPAC_PASS1B_HP-90587015403-HYP.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_Sed03	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0288a_MoTrPAC_PASS1B_HP-Sed03-HYP.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_Sed04	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0288b_MoTrPAC_PASS1B_HP-Sed04-HYP.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_IPE03	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0288c_MoTrPAC_PASS1B_HP-IPE03-HYP.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_IPE04	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0288d_MoTrPAC_PASS1B_HP-IPE04-HYP.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFA04	Group:QC-DriftCorrection | Timepoint:0 hour | Sex:-	raw_file=0288e_MoTrPAC_PASS1B_HP-PREFA04.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFB04	Group:QC-Pooled | Timepoint:0 hour | Sex:-	raw_file=0288f_MoTrPAC_PASS1B_HP-PREFB04.raw
#COLLECTION
CO:SAMPLE_TYPE                   	Hypothalamus
#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               	ST002641_AN004313_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	90218015403	90225015403	90227015403	90229015403	90232015403	90237015403	90245015403	90248015403	90251015403	90252015403	90254015403	90258015403	90259015403	90265015403	90266015403	90267015403	90280015403	90281015403	90283015403	90289015403	QC_PREFA02	QC_PREFB02	90292015403	90406015403	90410015403	90412015403	90416015403	90420015403	90421015403	90422015403	90423015403	90426015403	90430015403	90439015403	90441015403	90444015403	90449015403	90450015403	90559015403	90560015403	90564015403	90567015403	QC_PREFA03	QC_PREFB03	90571015403	90576015403	90578015403	90581015403	90585015403	90587015403	QC_Sed03	QC_Sed04	QC_IPE03	QC_IPE04	QC_PREFA04	QC_PREFB04
phenylalanine-d8	785201	740694	736063	736856	711905	690597	714875	734008	657864	753213	685871	713802	719525	655716	758167	797459	791007	858267	799132	797606	843861	854422	845422	808790	815079	817117	785201	807531	822111	788347	802085	820497	851740	841946	772983	775759	850617	885508	803874	814517	828433	741176	801513	713900	761711	713974	762393	790349	785201	783896	821658	766469	806006	768863	698450	732827	788644	770355	759964	766472	785201	786139
valine-d8	492215	499220	514734	511768	478133	457070	505847	537424	450891	517176	482252	499777	523879	425691	493953	502908	531662	545935	512749	517904	535879	522978	526211	510996	492285	503637	492215	496069	504877	480933	513230	484346	491446	509077	470545	470883	511220	534326	516964	490342	527428	471879	501261	447656	483674	453294	488719	492917	492215	497413	534409	499120	517663	480986	449282	472752	490929	498334	482892	484027	492215	494340
1-methyladenosine	98310	97161	110572	111168	107327	111382	70892	82158	44396	81994	69383	92149	74140	81754	66028	84241	97375	112966	71523	73926	98683	81097	111488	91483	135955	186776	98310	103341	94471	253992	121834	82456	107070	107975	63640	89281	103506	111130	100196	108068	92551	93581	114701	102734	187421	92944	92153	98146	98310	99723	99957	143315	105580	99365	102571	97810	113138	115330	103256	108765	98310	94976
1-methylhistamine	229144	227278	196394	199358	199975	202048	189414	196998	98339	281426	193023	219992	171192	296477	175574	266745	258071	209729	175247	235404	284813	223930	173426	177653	351878	325589	229144	224292	202821	59261	357350	191296	299590	240066	91649	245570	237275	206860	226206	271091	155020	271082	249243	260108	362543	127684	182043	222232	229144	228914	187755	303130	230821	231409	327569	304307	228940	231922	188412	192704	229144	222574
1-methylnicotinamide	273796	274198	202142	204396	237346	234719	190770	227898	112263	288929	243198	260168	242175	260118	180821	311696	194565	255587	152807	200578	268398	188945	210083	227290	335457	405511	273796	271912	240012	696633	279052	219940	284459	295086	127704	232896	259802	282965	244893	271852	218340	237301	252658	250384	491517	206800	284555	338369	273796	274308	311423	441997	319812	291820	217371	304105	230738	232477	224041	227629	273796	269370
21-deoxycortisol	12551	14922	40297	39233	67892	77002	11446	30057	581	11453	5299	10753	16690	7088	nan	1767	11051	2725	1995	3968	4824	15387	21354	17766	15765	42313	12551	14557	23517	68788	14963	15346	8224	5152	5403	14392	29160	18540	31258	15861	5297	15171	39872	30271	13053	3334	6694	18377	12551	17119	8286	13123	5885	9411	11605	3549	38014	35495	60852	57637	12551	8831
2'-deoxyadenosine	9251	10441	7709	7849	7162	6898	4347	7590	2653	6586	5864	6278	6177	6379	6444	11319	12482	10357	5279	5403	5904	6882	8999	9590	14213	25408	9251	9251	9088	48117	15039	5826	9632	7256	3045	6598	7490	6206	8254	6590	11073	5697	8202	9101	21641	8348	6405	5067	9251	8826	9095	11954	6612	10725	6032	15726	8646	8801	6749	5984	9251	9149
2'-deoxycytidine	154468	151663	100379	95491	120641	114870	103959	109940	61401	115941	91727	114264	66601	78777	174605	245958	217418	189780	118775	155507	191551	142773	183307	207663	318061	324848	154468	165416	198606	286241	174444	107904	164633	118288	80335	204116	191682	159542	189258	211289	124352	186977	183838	187311	206302	92349	96961	140542	154468	148083	120005	154316	103756	131963	132161	162283	167170	164731	162752	169926	154468	161249
3-methoxytyramine	5132	5197	6236	6384	12109	11971	3287	3919	2812	4460	3269	3125	5007	3499	3792	7402	6157	5179	4513	3040	4721	5156	5110	4727	6852	8045	5132	5211	3468	1949	7924	3771	6554	4269	2132	4242	6483	4708	3875	4074	3930	4129	5428	2676	13239	9127	6160	6616	5132	5208	4900	5526	5119	6397	3730	11203	8450	8309	11559	11820	5132	5425
3-methylhistidine	367548	358033	397015	385569	443290	422154	313378	299877	138874	405620	249674	280044	121855	183283	239594	345462	327623	275741	172806	206108	244959	193079	473266	431295	914023	883901	367548	355871	418784	426573	339095	205220	317265	232102	179474	512449	449707	443267	501504	547625	384085	438974	545383	584099	581409	241181	232119	266768	367548	369582	250964	351685	245168	269293	246779	287382	532314	541075	585347	583456	367548	361092
4-guanidinobutanoate	620296	614457	625752	613858	555298	543360	393804	569269	295213	461903	377227	698383	448185	439373	597234	667556	839692	943937	430989	553488	771927	734375	652716	711097	716091	1461112	620296	636964	663063	846328	804243	342155	701044	685642	242614	544603	785814	809870	854185	766934	510715	611302	831282	623423	1128827	485010	449778	601810	620296	621844	604315	606354	692082	569865	703083	788673	643221	645295	753322	769731	620296	628993
5-hydroxytryptophol	4298	nan	34255	43619	3858	31973	7017	nan	nan	3851	16148	nan	57684	nan	396	2283	1249	335	1181	2634	5428	8113	2516	3977	2060	8841	4298	3872	10529	3643	4459	6745	6773	927	1750	4738	9647	10724	9320	6028	nan	2914	5834	3376	3087	4481	4517	5283	4298	3440	4898	5071	3536	5359	5231	6164	12781	11368	10406	10594	4298	5024
5-methylcytidine	19446	18531	12070	11257	14648	13212	9120	10031	6047	11118	8974	10025	6072	9097	25772	38235	28733	27322	14858	24888	28770	23035	23928	24810	40930	42031	19446	22862	26227	56971	21493	12691	27211	16000	8174	29588	22326	20607	23150	25887	12117	20067	21432	18574	24062	11648	12351	18964	19446	19413	12094	15184	11925	16072	11630	20356	24617	22249	22888	24538	19446	19396
5-methylcytosine	4842	4755	3015	2821	3554	3306	2412	2589	1720	3023	2255	2547	1803	2795	6094	8314	6642	6083	3991	6762	7153	5539	5392	5602	8964	9390	4842	5497	6010	12352	5407	3201	6850	4417	1836	7073	5396	5083	5436	5641	3253	4844	5278	4674	8065	3349	2578	5056	4842	4860	2963	3614	3507	4677	3641	4666	4862	4671	4616	4912	4842	4318
7-aminomethyl-7-carbaguanine	121914	163974	88538	112486	103353	104255	60085	130560	3044	216398	55983	181546	123528	43355	22501	144277	163479	80950	40457	127838	80089	60989	136149	80070	236261	294270	121914	87947	21450	155266	140166	16514	164894	75546	nan	55838	142760	123451	106609	106694	71727	75352	143941	41097	199871	19281	18468	61928	121914	100764	88278	124199	54410	47353	501394	129375	119897	113105	151627	143097	121914	96122
7-methylguanine	22302	22912	21633	21730	26974	26265	12124	14604	6094	17956	10976	14979	9795	18445	23139	33585	35998	32991	17583	20797	29645	22810	26818	21871	38121	49567	22302	23726	23062	45251	27516	18966	26986	20738	7570	17740	24667	25107	21823	23530	13821	19025	24790	20099	42377	14262	18368	23312	22302	22082	21259	30617	19039	23236	20087	24354	26761	27803	28818	29526	22302	21528
acetylcholine	2452726	2448290	1907687	1939277	1671567	1713283	832713	2714119	872665	1737314	2355192	4224915	1689848	1729510	834089	894362	1605836	3989257	1191602	1230803	1059345	1087806	2867477	1687905	3419864	5556988	2452726	2436470	2374116	4387136	2033896	1911360	1902730	2411443	859803	824918	2704002	2837102	2380425	2089498	2999860	2519188	3407732	2371953	4815647	1841350	3523536	3075894	2452726	2411471	2377371	5893316	2721245	3277468	1180933	4090698	2186584	2135956	1895497	1903074	2452726	2411409
acisoga	756	680	1074	1269	1295	1605	386	407	42	652	406	701	617	990	693	833	1336	761	291	472	830	505	627	344	1035	1241	756	714	669	1286	1052	700	780	777	244	854	718	449	185	655	413	726	686	687	1454	573	729	864	756	651	817	1121	649	668	832	714	1298	1482	1448	1450	756	578
adenosine	36888663	35127249	29506396	28462205	27828865	27587632	24641638	28583760	17476335	25786299	23987836	24356119	25074769	24579332	33404093	42000716	44845864	40014213	32395866	29002311	30146929	33773232	37479877	34692099	43134375	64473091	36888663	37708697	34893030	100635863	45469391	28502569	40473548	34222961	25155398	28476188	37102817	30068631	35343738	32063422	40771484	27521288	34502731	37086590	57231732	32241087	33825224	25200984	36888663	37621741	33836497	44763146	30527322	42445749	24672890	49915146	33611338	33669097	29113993	29138328	36888663	36225047
ADMA	4614785	4721027	3275617	3677557	5245255	5044131	2947697	2972177	1911079	3773334	3469245	4231868	2822014	4497468	3612353	7248615	4297043	3840482	2530453	3448026	3698851	3840183	3485983	4257102	7396080	9817167	4614785	4241372	4801274	9679837	4553683	3049784	5542969	3422225	1564629	5216763	5457490	4678609	6115256	5714457	2972910	4633667	5486886	5392446	8370357	3389736	2848961	4600431	4614785	4728513	3549740	5165544	3285096	4810205	4837445	4588354	5436906	5328466	6744217	6134046	4614785	4679524
agmatine	277729	308804	312089	359748	316079	324029	144661	158840	176493	259640	215983	218108	146856	418562	261060	506122	254347	249171	219099	278708	207938	250731	274354	289298	649663	549782	277729	260935	322098	369677	284963	318835	331851	307889	103578	382128	204344	167911	197059	248523	197713	280536	225454	227764	334642	208033	194556	303806	277729	297284	262943	271544	278077	309168	229241	317128	314657	321293	375203	310381	277729	250506
ala-ala	17302	15969	18410	19313	15266	17007	8265	8624	8306	9099	8422	9919	7108	13876	15243	21939	16081	19008	17857	16494	15188	17633	25702	21520	30162	31927	17302	17603	21368	26859	21605	19844	17090	11585	7776	14788	11892	15163	12572	11299	13911	18292	19484	18342	25015	12081	14367	15382	17302	19555	19933	20662	21650	20795	17096	20354	22650	22111	18214	17941	17302	17259
alanine	290796	304081	243205	250753	329130	343803	272863	292480	185909	369417	306332	336278	249810	301021	209715	304322	277838	270763	183066	227934	238435	225483	255794	269144	424193	498706	290796	293699	267380	676459	325036	255049	359127	251955	151157	321484	313919	309059	280002	307256	209647	275966	317041	306477	475685	212252	183990	262313	290796	292907	225087	363203	215244	254598	281537	269577	304902	298800	319735	327323	290796	285077
allantoin	7609	8557	8518	9075	17709	18131	7227	7260	5313	8127	8078	9543	7269	7903	6486	9681	9842	8646	5364	5867	8897	7719	6859	9058	12290	14835	7609	8411	7672	9464	8752	5789	8373	6774	3292	8423	9307	8858	7580	8652	4368	7117	8428	7899	12475	5161	5930	8362	7609	8104	6429	7702	6280	7457	6746	7590	10523	11369	16274	17755	7609	7461
alloisoleucine	14170	13763	13507	13358	14680	14539	9613	10862	8885	13902	11208	13266	10798	15672	11197	14876	15047	15034	11957	12404	13603	12080	11732	12274	18695	23696	14170	14572	13940	16349	17408	12827	18616	14830	7901	15000	15378	14654	13364	14461	10628	14393	15413	14136	25696	11305	12555	14878	14170	14780	14598	18840	16052	14051	15861	16135	17912	17983	16943	17658	14170	14352
alpha-glycerophosphocholine	101784871	101995155	105511003	104520916	120535705	119874129	83949955	96484849	61267544	106208467	85676169	107593476	78990132	104788444	85037305	111770207	104040195	109066921	77112442	90467385	97451950	88133830	99632120	97662672	133677235	151974686	101784871	100908555	95085354	82293660	114655804	93498275	121607811	102903760	59369210	100717120	109728075	111089693	105355765	108164060	88718048	105003046	113770183	112003949	148115112	80853406	85790957	98959448	101784871	103011730	92328289	118306340	97831325	96300743	90967653	99786781	117489165	118186199	119439196	121045244	101784871	99485434
anserine	2301	1213	1106	nan	2087	1653	1722	5584	6998	1694	4012	nan	1932	956	2971	7210	6539	nan	nan	1276	852	556	387	4065	1281	1832	2301	3295	2784	2502	378	nan	2219	458	516	4982	1551	5574	4104	3605	1163	1561	3965	1514	1685	1430	nan	1964	2301	2382	nan	437	290	5110	2363	8410	2985	706	5895	5487	2301	3984
arachidoyl ethanolamide	56384	53581	34855	30942	30511	29027	25282	29893	109430	178548	66588	27064	71938	129066	13044	39355	34927	133246	162388	24688	149655	125734	15603	19293	37592	46748	56384	62843	24892	6310	27022	11456	132322	67394	2320	271716	40192	118548	112126	35527	153829	33808	81276	14788	89452	21324	11629	20631	56384	52139	13905	13775	90992	77622	6671	50067	28802	25821	35056	37825	56384	56939
arginine	2759510	2656374	2315747	2185397	2757953	2707651	2270604	2577206	1470175	2428622	2006644	2524493	1895155	2524293	2635365	3638184	3272806	3217358	2407182	3018961	2450205	2663591	3002543	2971467	3745282	5191982	2759510	2936517	2959545	3678524	3110727	2556814	3422508	2619600	1177383	2769582	3176931	3037019	3151465	2750853	2112126	2513692	2832943	3010243	4253378	1813042	2088098	2753006	2759510	2792656	2276414	2867012	2249906	2551569	2970745	2615827	2871764	2977966	3183201	3193599	2759510	2750669
argininosuccinate	304686	329418	192881	204899	216595	229248	320623	298957	221375	329454	281436	327287	280713	408791	363103	350562	324476	387200	386876	479068	317063	279060	305054	293008	458242	564620	304686	339797	253245	205520	272711	268639	439641	257474	122981	295147	275770	326170	259362	250877	193934	295146	289018	287490	437165	183502	202806	283009	304686	295008	227083	208289	217826	228884	388572	260887	239308	222629	281911	307763	304686	279554
asparagine	174366	178997	170467	172452	204823	201496	152767	170636	92408	199711	146236	182291	134876	188980	133806	177474	177204	177506	127897	161315	169547	143662	156728	162973	251287	289228	174366	173057	160323	194039	206053	158776	216374	176136	93944	172173	179737	193282	167313	185618	149504	172175	197379	188389	275334	126685	133451	169192	174366	173768	149624	215604	157906	160197	178938	178386	202963	201022	207762	205519	174366	170656
aspartate	1103637	1088260	1117135	1114556	1136834	1134908	905577	986026	527255	1126932	848459	1052692	822798	1110586	834770	1086533	1133023	1162215	877776	1022591	1071490	927341	1173451	1009406	1529828	1835947	1103637	1117292	1054016	1185382	1267611	1000443	1269458	1129066	610543	1020138	1148265	1246010	1118708	1158671	984749	1072415	1293962	1164955	1794764	844086	961482	1116240	1103637	1103223	1045414	1471065	1096335	1076159	1135414	1161145	1284668	1279606	1100049	1093394	1103637	1093384
beta-alanine	31512006	31859982	29840254	30510189	33554140	34707326	25443983	28732258	15691786	31029398	25037227	28202921	24380145	28081269	21948606	26760584	32748413	33097149	22601859	24121753	27338190	26168999	39487058	29470072	43251175	56082419	31512006	33087499	32312502	37127796	38093667	27685704	36567375	33402991	17292201	28434660	37080592	34862189	30527486	31394628	27053985	28108603	36143929	30454618	58636544	25424890	33029199	29448212	31512006	30986803	29691482	44618238	31782604	33155340	30761869	35234638	32240136	33774895	32334947	32422877	31512006	31710478
beta-guanidinopropionate	100226	99707	89512	90082	85821	82797	67343	78373	47384	65395	77618	91047	70328	54485	130219	156621	122637	147131	66658	106029	137594	102365	103905	104472	101951	123795	100226	103436	83843	98273	138126	113474	125676	116127	50004	81484	92030	100377	100927	108575	76095	104180	117687	77899	87141	79483	102109	92376	100226	98141	106925	132071	103092	82843	140134	145977	107269	105810	119604	124022	100226	103287
betaine	9204536	9367590	8599504	8806706	9672141	9781711	8080244	8992100	6685622	9984076	8568508	10377152	7662459	10009361	8223471	9626662	10069404	11342321	8865300	8650890	8526770	9366288	6106030	7954906	12490658	14100248	9204536	9249889	9329155	6402830	10981032	9137622	12157889	9751478	4979432	9670205	10253594	9459377	8473535	10032480	6493272	10639425	9659168	10491709	11134350	7506131	6207039	9675710	9204536	9185900	7943334	8668451	7983294	9024160	9500174	8349007	10247000	10510732	11889293	11748077	9204536	9101518
biliverdin	1428468	1907615	3267055	4030872	5214235	5764254	4421230	3297006	3306593	3868135	4027170	3291439	4044222	17975520	246878	903758	883037	433274	848758	1115691	1173353	1645550	1186064	1763693	2164676	3925533	1428468	1521024	3622193	1431408	1820135	1303303	2191680	976280	593385	1963392	3231664	2789473	2001736	1942904	448451	1136614	1455465	975434	1391657	1176376	743643	1691578	1428468	1480073	1044468	1319263	806184	1873569	992680	1514454	3346583	3424078	2819480	3124568	1428468	1437286
biopterin	24472	32739	38835	44259	32864	35010	71032	40328	54224	51189	61883	50297	62722	56650	20634	20840	15623	15691	19537	29403	36972	37378	21098	35838	26094	22352	24472	27605	82222	77	22025	34609	36025	24797	21270	40343	45005	46998	36785	27920	13342	23752	18721	18866	10311	18159	19336	28322	24472	24437	24339	18476	18427	26302	26930	21982	38056	37875	31298	31057	24472	24562
biotin	2638	2391	770	790	687	687	998	525	253	1017	1401	607	3563	3786	3368	5526	3700	2741	1280	2245	3569	2917	974	525	2204	613	2638	2184	510	2652	3778	2795	6772	2862	151	334	641	1243	1016	2029	643	2548	1948	735	8860	2815	5107	7201	2638	3747	5234	11819	4936	6867	6119	2619	1066	788	370	234	2638	1234
butyrobetaine	2172594	2210136	1967492	1966037	2350489	2381508	1598360	1797349	1042911	1983702	1693326	2144440	1562399	2153910	1535683	2078340	2011100	2273047	1353684	1600258	1873213	1905819	2144756	2000619	3022220	3971273	2172594	2153186	2133373	6954304	2405531	1760444	2472575	2090142	946130	2091640	2293837	2174269	2058982	2247204	1697760	1862939	2307421	2182787	3595824	1716795	1685617	1882064	2172594	2132307	1868624	2661048	1909350	2038595	1971992	2283280	2354000	2396827	2415179	2379679	2172594	2187004
N-acetylgalactosamine	14866	14846	15174	14734	20096	18493	11503	12948	7433	16873	13067	13773	12919	16117	11102	15237	14116	18156	11376	13110	13983	13155	15135	13737	22498	29419	14866	15745	13586	25578	20713	12706	21336	16350	8911	18172	17074	17676	14094	14290	11186	12189	16713	14955	25882	9751	11998	13083	14866	13861	12759	19687	12302	13662	15756	15395	16782	14944	16632	15338	14866	14160
carnitine	46958312	46861067	45796616	45229067	55562963	56625041	42454472	45984288	29348287	57274993	48947649	57410832	33588001	47201401	38073509	45572427	42296953	46265019	30979401	41913071	43378314	35526131	50252396	49749058	76637770	82805587	46958312	47773784	50386544	36544184	48192207	40918629	56229397	42494234	31351525	55324651	52449034	57817445	51432239	56618382	40874417	54559448	57162213	58480749	56680075	32203417	28366168	39189743	46958312	46199316	33561130	41913123	34472885	35062591	44222779	40927733	53567996	54048300	59497813	58960071	46958312	46138924
C2 carnitine	41277537	41009917	41526124	41109028	50689755	51077114	35976663	44070483	23184973	52752644	43621545	48049637	31190933	38683612	29451989	41734063	38142169	39699190	25635263	30024087	33837864	28557668	40604438	40927760	68496068	80397613	41277537	40703724	43382283	23952686	45032053	32929200	47215822	36119808	24987839	47504617	48031907	48074008	47496939	50210872	40188227	48926070	51763108	52728993	59542610	25708478	28036433	33572293	41277537	42272777	30677209	44546545	33650796	35880708	14930216	41096408	50060622	50078645	54483420	54552261	41277537	40388067
C3 carnitine	694449	710345	633632	647411	839044	823371	846551	842342	614880	1031677	942348	870122	611013	606622	599257	597981	730549	640670	472279	467320	483507	523530	598230	757277	1124021	1294845	694449	694925	734632	151378	665609	609072	872741	555206	553698	899887	912023	884870	863310	863860	695569	874456	805419	951881	817625	364344	385406	495325	694449	698752	471812	614382	423375	533805	201562	581019	778908	806290	972931	988382	694449	697089
C3-DC carnitine	454043	411680	406779	430886	498530	494936	295143	328235	177277	454151	394589	462348	248621	363010	314979	481342	359497	363889	250929	362807	371802	266822	456139	407161	732491	965790	454043	412221	460221	437200	430615	354462	497126	371636	222266	491964	472135	533134	534975	590947	435226	473442	552329	543893	699837	295250	301327	392097	454043	444736	334934	406170	331002	376973	318775	392657	517342	521099	544188	562820	454043	408545
C3-DC-CH3 carnitine	62051	60438	70121	68385	92800	95119	33388	45635	16311	73503	45979	64455	32453	46066	36731	66505	58390	63476	31759	48200	53873	38590	74655	60483	149209	227939	62051	63551	67112	49398	75010	46782	87633	57449	26879	68046	74202	88646	77185	90061	54577	74071	93976	96336	165831	41845	33830	55169	62051	62537	45170	69709	50789	44469	46345	55693	86322	88036	100186	101883	62051	62292
C4 carnitine	1964974	1948671	2356073	2411842	2945873	3020489	1742365	2270992	1131235	2434382	2094641	2261899	1329197	1720219	1329602	1807677	1790814	1977185	1196885	1352744	1476978	1311355	1864484	1928016	3217169	4312643	1964974	1974334	2128918	894275	1995528	1651881	2118953	1624220	1056218	2294211	2685854	2457260	2286553	2257827	1878442	2239918	2514315	2245354	3163648	1113328	1513161	1648808	1964974	1996146	1514590	2295202	1772137	1989812	554559	2114536	3010871	2932535	3382627	3424117	1964974	2057134
C4-OH carnitine	573445	571926	690064	679844	724013	738598	560517	627222	371121	811829	598924	563660	510736	469895	522228	672262	694555	571148	418734	436496	495852	374497	520125	547312	920123	1021171	573445	579517	581098	490399	704549	477267	699000	470273	396302	734421	679718	661035	519699	577686	528015	561517	618861	552494	990969	348999	398494	467555	573445	570365	413314	697170	460392	537823	352125	566612	847281	871282	826513	808125	573445	566793
C5 carnitine	517077	514903	803746	802346	1235858	1244862	405329	561795	272656	523893	528399	631021	340729	449362	349412	557702	417768	471578	278899	339144	435572	402556	536390	544127	851206	1374635	517077	513626	591424	513345	506637	374631	532981	411728	276712	618640	653162	636389	682742	728944	498503	671084	615857	709990	633430	295740	368252	411265	517077	517118	329391	545539	404609	406715	331729	514108	941687	937426	1396464	1401884	517077	517432
C5:1 carnitine	15081	13932	18424	19427	21751	22418	9850	11796	5978	17727	14767	15390	10459	12527	10182	13812	13169	14929	7944	9755	12513	9186	16229	11466	23338	37908	15081	14547	16905	19672	15788	21348	16549	12701	8132	15848	17727	18946	17739	18766	15832	15267	21086	17095	25188	10783	11432	11234	15081	15127	12422	20304	13401	13736	12154	15469	21402	21346	23646	23226	15081	14354
C6 carnitine	74518	75791	77993	76347	54721	57637	71901	92675	61073	80404	91188	74765	65780	38569	79177	61839	81814	88466	63260	63901	66082	55603	75133	82448	53553	58971	74518	71758	72404	9490	57044	87329	48845	66430	62934	66090	99087	88215	101498	80608	104851	97800	91397	67167	56540	73177	88739	69367	74518	73676	82846	65805	75014	70016	21866	72035	71817	69899	80721	85921	74518	72950
C7 carnitine	600396	614352	554331	521512	631960	605100	465639	594911	364095	644810	510982	539573	550527	371534	441820	609945	683172	706265	463152	501836	550272	518406	583510	586008	875534	1109015	600396	568552	626654	255944	862166	510442	715827	628426	382713	656159	850641	744855	718647	671172	579077	608456	717645	558423	1072185	449644	488487	566658	600396	598915	555406	752806	588700	683403	323404	615847	624222	659195	819189	771174	600396	570487
C8 carnitine	31451	30416	33553	33838	42808	42722	24087	34215	15496	36077	31819	35206	19300	26516	23163	35118	31313	30864	15571	20720	22877	21830	31957	33949	56832	81713	31451	31744	41208	3913	32354	20575	31804	26782	17313	40909	50317	42543	44693	43581	29952	40121	50603	38688	52337	25110	26980	23743	31451	31851	24888	31272	30373	29625	3052	29629	43530	41719	50760	52976	31451	32091
C10 carnitine	57850	60899	80151	81158	124109	125306	38753	49536	20034	56506	54842	77723	38988	61625	43931	80311	56189	37927	24634	32579	33565	48006	62884	58683	100519	194239	57850	60480	87533	41111	49373	34001	52465	39533	24209	86936	93237	76346	91908	85826	50696	70273	85830	91107	89610	43214	51387	41430	57850	58101	42781	52541	53793	59248	11701	52915	84579	82615	103249	103600	57850	57205
C12 carnitine	348747	340023	367852	370759	545324	527383	188692	238920	99725	288550	254456	390574	206158	352386	255389	410131	328032	241232	165448	202038	197505	304411	356465	307927	557042	1107464	348747	345795	485113	556588	319163	204999	299579	251076	129483	495073	569755	453032	522419	476187	291324	381274	469648	491247	548341	256033	312624	250516	348747	359675	285552	358664	332568	394479	221741	341435	413475	407663	521055	538067	348747	349241
C12:1 carnitine	39124	36662	38362	39229	61233	59353	19988	25599	8518	30696	28821	46969	23463	41851	26408	49462	37122	26237	14711	18046	24180	31387	35554	32800	65135	123784	39124	39241	53070	41056	35732	20692	36697	29032	10557	55877	63888	50701	62010	58580	30897	44452	53283	62009	62990	29822	38685	29656	39124	39966	35408	37924	40243	49602	11406	40597	45369	46392	61501	62519	39124	39967
C14 carnitine	1485229	1380864	1629217	1643822	2237873	2219392	846348	1048981	445946	1119930	1034455	1503281	924893	1376892	1184440	1833044	1474760	1127000	899295	969677	901221	1556253	1789806	1393328	2269787	4412620	1485229	1516883	2045645	2648375	1263865	919960	1244103	1081492	581696	1855122	2098516	1705915	2152004	1879084	1396554	1533693	1970680	1880047	2250295	1105569	1423088	1055599	1485229	1519966	1271349	1522585	1474712	1758353	1063138	1587456	1762101	1740598	2097327	2132193	1485229	1489775
C14:1 carnitine	477157	448328	496735	495527	756567	751437	259347	289110	125938	345185	342433	535964	293505	491145	372363	620039	468725	323673	238989	303915	294909	432462	468807	436028	740326	1457425	477157	494865	660493	801067	428382	261331	411232	347423	182819	674179	743949	566332	751353	657162	435860	527224	626937	688284	682265	378186	438089	318438	477157	476866	411290	449382	445739	577651	241165	502894	545802	531914	765265	776945	477157	474075
C14:2 carnitine	30749	27138	33126	32170	47072	45504	17322	18150	8620	26809	22098	31598	16682	25300	19045	43789	28121	24029	13059	15335	24944	24790	33977	29561	61418	93471	30749	32801	39765	32271	31073	17987	33503	26507	14280	42467	45063	39001	43746	42794	24017	33976	41214	40580	47148	24582	27574	21350	30749	28492	22199	27827	27635	30008	8629	31287	42812	42033	61284	64348	30749	29096
C16 carnitine	3190054	3127864	3290296	3200402	4895849	4708088	2040741	2585395	1595278	2074933	2302735	3175854	2417191	3077577	2470275	3627175	3116808	2094361	2181539	1829142	1484587	3559388	3907124	3110178	4093564	9908700	3190054	3130102	4824159	5264813	2495517	1895567	2169043	2033309	1361103	3796343	4204892	3105718	4565347	3419544	2689667	3065759	3828695	4165350	4699282	2520864	3629022	2287591	3190054	3186015	2528206	3106884	3107050	4213885	2630887	3887217	3014529	3055836	3699427	3806983	3190054	3225746
C16-OH carnitine	19285	21051	27528	30518	39692	40584	13752	17056	8193	20228	15192	20759	11299	14676	15206	25425	19673	16035	9143	14642	11517	17460	26701	16945	38785	63028	19285	20386	24772	23653	16470	11401	20330	12795	7808	28574	29484	23148	31438	26775	18927	22145	29436	22419	33849	12439	14643	14098	19285	21426	13182	18978	17142	21073	24169	23930	32621	34430	38673	37861	19285	19114
C18 carnitine	545293	538261	718341	727447	867129	859566	437576	536564	342768	582804	488135	526152	494001	515301	495715	669508	556594	401530	379275	412115	359140	522673	568592	474684	685566	972523	545293	531261	648633	592574	607566	409501	509236	380784	321611	730954	677444	512317	622169	536100	573433	510177	569858	581966	684227	399010	498691	404986	545293	540336	451430	551923	479560	644601	544227	739503	809596	811129	807069	832552	545293	538746
C18:1 carnitine	1775137	1765575	1951958	1955250	2691909	2687692	1204954	1482386	855969	1290466	1321813	1852186	1371797	1970870	1614050	2481357	1819585	1273086	1181847	1182514	916594	2025458	2024648	1651026	2154108	4451433	1775137	1802850	2524993	2294686	1528471	1101120	1303587	1163074	804746	2221638	2366602	1749122	2475137	1992222	1625832	1685617	1933565	2331793	2125761	1384374	1971453	1246247	1775137	1723245	1465298	1593616	1638227	2176689	1407791	1988494	1938797	1935950	2345390	2420700	1775137	1794039
C18:1-OH carnitine	683584	614794	822233	806970	1240127	1227412	366632	510269	240384	622386	429006	579377	333571	429799	555805	940575	737335	553167	381794	560340	497461	591867	888700	652426	1272218	2445216	683584	751029	867994	1185447	753822	450680	750298	435481	270945	1052993	1077458	832935	891703	789751	635014	654548	847605	767908	1166917	389331	503708	451472	683584	654749	446418	699284	526618	641195	970060	886950	1186021	1336004	1492651	1535658	683584	685356
C18:2 carnitine	49899	55470	58307	59221	126974	122849	37784	38499	29373	39371	49099	54676	37170	50363	39703	76711	36034	23966	14096	18147	30805	32058	59704	43068	98064	175005	49899	51097	71926	70021	41855	24917	34961	24557	29193	75743	62168	55734	79914	63855	44333	59783	63253	71765	77812	35466	52072	23408	49899	46098	30821	33410	35629	51288	23827	52510	52054	64906	115300	111037	49899	41191
C20 carnitine	19911	21529	28389	26960	39978	36877	15121	20369	11071	18828	18199	24479	18823	19108	28730	29913	26464	15416	14927	19202	10205	30094	21986	19562	24134	31510	19911	27161	29534	16183	24100	12909	18808	13217	6517	33648	27157	23444	29046	23251	20580	14546	19052	24977	11312	11209	13110	12570	19911	21209	14774	12788	14751	22707	11572	22504	37233	39307	39996	44317	19911	20148
C20:4 carnitine	200025	203733	339056	341044	385634	381027	177397	201669	151612	225518	204346	213199	158174	165282	163287	240590	152073	115520	125502	171595	145050	133855	236359	165944	247933	366859	200025	195618	180512	299335	223357	132528	180085	100798	138076	366203	235364	175797	234071	186928	212247	218287	246244	202967	213940	135433	162257	110257	200025	204476	139182	114878	142126	195005	432686	301916	379728	404695	424079	432970	200025	212247
cadaverine	1730	1899	1186	1274	2036	2006	1399	1459	671	1948	1360	1800	1307	2123	1379	3392	1609	1325	844	1164	1287	1400	1663	1670	2599	3080	1730	1629	2095	2196	1737	1259	1502	1387	632	1868	2186	1809	2121	1916	1435	1634	1827	1766	2779	1226	1855	1786	1730	1869	1595	2643	1970	2328	1771	2279	1504	1513	1819	1996	1730	1669
C-glycosyltryptophan	25687	25664	27527	25177	25757	26720	16274	22260	8858	28482	17985	27636	18571	21386	16881	26203	29673	32052	18860	23700	24760	21882	26446	24982	37851	49608	25687	26170	24630	57810	31918	22381	31492	28031	10916	25307	28627	29582	26645	27614	22019	24044	29854	23091	46022	21059	20631	24719	25687	25976	23698	34614	25020	26340	21082	27232	30593	31467	29816	30290	25687	25919
choline	7547621	7604148	8076347	7972888	11470467	11467781	4849418	5334578	4328217	6420766	5647863	6678248	6524393	7765937	5330869	10503296	6757115	5279056	4756656	8188875	7174786	7229120	8412124	6602822	8428458	11531745	7547621	7508133	6495503	12967371	8001723	6162603	9339990	6046898	3365981	9071480	8582690	7477142	7395836	7442055	4312866	5781784	7191613	6841764	9917761	6407955	5132016	7425259	7547621	7395729	6555829	6219545	5463949	6131097	17459504	8833251	9307052	9331935	11255386	11325279	7547621	7333411
citrulline	31361	32829	23564	19361	34074	30783	21655	19715	19967	27654	25724	23653	29220	32167	29346	41188	29551	29528	21369	34600	35487	32507	16330	30004	38223	38571	31361	30565	25406	71147	30273	28064	49620	27727	13523	28647	24493	24889	24040	22019	12812	21389	29693	26338	33581	27416	17518	34201	31361	26297	22816	23613	23045	29415	57638	47049	30389	33438	51051	47440	31361	28919
cotinine N-oxide	411967	363258	354939	359344	381636	327867	267092	296826	160836	332227	257433	312648	265493	277514	312575	351763	493995	511861	400755	370244	381919	333432	449434	351338	517980	702722	411967	380257	376290	283246	361164	367588	379127	389097	201424	281300	355547	373003	455427	375191	409882	333679	597713	426540	965873	393734	341992	363685	411967	389546	441274	519284	443819	400813	104689	435846	367472	379496	393456	294601	411967	427905
creatine	66809453	68185942	68599936	68467894	75027344	74650015	57458991	62906732	41460363	67193403	58398801	67278693	55783527	67711610	56856369	69211023	67009459	69850234	55501134	59639350	62236451	60234027	68073489	63274364	78420026	92067100	66809453	66379629	65143149	90318019	70799256	60049498	72410462	67012437	43906947	63947846	69213384	69777331	66663423	68702228	61035968	64831269	73583305	70123994	90297520	57864808	61612086	64095555	66809453	66346079	63151774	76258424	65483747	66471267	61238556	67620065	72837267	71837316	70532692	71043540	66809453	66201343
creatinine	908446	926952	1033351	1032358	1202925	1286552	865466	987045	707971	1065752	997065	1090352	980827	1292006	557503	732813	770073	790886	622882	706151	744855	706936	800952	759133	1029556	1528964	908446	952185	978263	1364672	1056553	879648	1033095	972125	642005	1066938	1498441	1386088	824796	823528	723458	768602	883902	845640	1172169	889679	910210	912250	908446	921846	880356	1035455	902370	949529	936519	833635	900963	909922	961373	1017306	908446	925013
cyclohexylamine	349017	330718	101208	99730	188364	186973	173707	61805	159264	128309	193851	75403	51887	186151	291191	534316	61198	45413	151288	165236	47387	23759	95218	106787	172110	96578	349017	349543	130903	1306481	65803	1707982	160428	47191	946502	301499	160322	74223	23910	71757	65800	621178	35600	1291928	64823	60595	829139	804068	349017	349618	617859	940531	130443	47818	1262740	52864	160136	156715	150310	149717	349017	354947
cystine	2909	2647	1515	2467	2819	3805	1805	2391	2121	2263	3208	5311	2461	3461	1927	3959	2418	1686	1395	4611	1871	2251	3821	2838	5105	6423	2909	2856	4776	5218	2881	3061	4582	1933	1041	3463	3681	4139	2450	3501	798	2008	2278	2398	3083	1614	1982	3158	2909	3109	2119	2394	1379	2190	13101	3692	4963	5381	8225	8715	2909	2790
cytidine	1228103	1187331	1142854	1088619	1203121	1104373	662966	802792	397852	740493	560592	654716	516747	599464	1661237	2370983	2056299	1694250	1165661	1465902	1493047	1349224	1575027	1370014	1924253	2471177	1228103	1348525	1274232	2659631	1678121	1036322	1525503	1162657	630344	1365977	1447725	1123011	1363859	1246570	1112231	1077100	1322583	1181693	2063055	847837	1006320	963024	1228103	1266021	1172005	1566245	912204	1306740	1318986	1507471	1481119	1494377	1475529	1502612	1228103	1221622
ectoine	39786	40888	50204	52083	59751	60044	20699	28467	20323	34994	24403	33932	22562	36032	28347	29508	30106	38861	28515	36659	28076	27440	12258	22004	47616	69568	39786	40051	39134	19771	28997	26171	35801	26417	17549	36512	35095	37071	31196	31860	24179	32524	37800	37495	114478	52051	42955	75473	39786	39214	63541	72276	63920	49122	63119	66957	54947	58478	67462	66820	39786	38178
GABA	962763986	982737185	999922552	997205945	1006303446	1048681301	867837660	988383107	594106207	1012002447	778169305	899548457	863219958	783015766	909030154	785232389	1019855137	1159882805	806937648	911807915	1009405799	831813357	1146172187	935345015	1168838078	1435341746	962763986	988327407	891023004	548097107	1182054965	988996823	1013009656	1039198235	744456352	853134465	1018535079	1039964790	984969399	956939831	1071245174	953098025	1140528152	937594849	1545746475	878008898	1065132350	921179262	962763986	959893205	1059102077	1332710758	986857906	903519994	1103005179	1043247700	973923967	969996328	949169579	955399470	962763986	943893087
glutamate	5591758	5523628	5558727	5559907	5925773	5924213	4615996	5135611	3211114	5496772	4425337	5420185	4294441	5630929	4789889	5461084	5559026	6018679	4539977	5095401	5498291	4890589	5451233	5279731	7168044	8450626	5591758	5667832	5348427	10048542	6430818	5301890	6480655	5842222	3596334	5551980	5757801	5956252	5471504	5868577	4974327	5585413	6211118	5866789	7903071	4696570	4796426	5441177	5591758	5608999	5160254	6485828	5383891	5344263	4791525	5581399	6190538	6206943	5756058	5819896	5591758	5483931
glutamine	16188106	16008358	15311674	15398125	20481167	20057052	14002591	15069070	9197963	17411936	13984229	16982247	12411369	17223321	12938074	16810616	14829031	16375926	11676253	14278798	15372845	13799446	14961252	15124787	22781143	26383904	16188106	16317349	15394740	19162400	17893498	14095988	19235643	15756950	9291332	16762999	16794490	17572693	16954891	17775807	13921803	16985725	18148403	18136958	22712960	13003449	12744763	15472375	16188106	16427908	14239840	18653224	14968558	15595603	14983649	16356234	18814239	18668330	20674558	20363843	16188106	16639174
glutathione reduced	11135009	11350399	10404630	10320245	11490922	11179114	9109401	10718879	4868451	11825654	8727853	11523231	8685812	9354745	9140211	11344949	12074187	12561071	9278126	10329082	11107384	9945066	11166774	10328486	14718124	19361659	11135009	11214917	8654529	16006645	13220393	9664195	12941559	11209669	5555115	10453603	11571323	14030809	12920271	12723634	10154556	11305615	14392780	12359283	18954630	8970597	10254848	10959724	11135009	10965421	10373074	14347242	11824641	11432783	8706052	11101122	11864315	11674876	11925643	11818675	11135009	11063423
glycine	93884	96357	98649	98583	113945	111922	76629	88950	49081	100293	78399	99754	74903	97536	67433	94114	93833	94485	68414	79604	85011	74419	95819	86968	128076	156283	93884	95454	91693	94231	110853	87804	111733	100586	50994	90651	100276	103324	95754	100678	81300	91217	112625	98407	164118	70972	85994	96120	93884	96026	87517	122826	97810	96270	110972	105148	116497	114391	121741	120894	93884	93496
guanidinoacetate	27721	26221	24655	23801	27967	26954	27522	25290	23594	27161	21107	26407	21695	17956	34122	34556	36896	29514	25764	31692	33359	31823	21328	32599	51248	50305	27721	28802	24140	25209	31090	28523	37224	20983	13884	28589	28394	27324	28428	33016	15214	27662	33585	33412	36608	18854	18407	29143	27721	26559	19216	22018	19092	23279	23278	26254	38660	40108	55855	52845	27721	29615
guanosine	1344050	1240151	1236883	1243798	1510102	1401632	651898	947529	598736	907652	793541	795826	984394	988476	1360759	2636856	2166294	1185501	1154799	1717087	1166485	1347848	1926196	1508011	1928379	3439864	1344050	1469217	1254048	1133142	1918130	952212	1812818	1099248	716760	1793723	1550285	1195172	1325643	1084321	1112437	807443	1251124	1210246	2019836	815286	963715	795097	1344050	1353138	1101235	1408969	699395	1386144	3126701	2219398	1630355	1564944	1623387	1598310	1344050	1365351
hippurate	843	971	851	1029	1430	1418	1244	727	1508	1116	1560	1168	1036	4656	424	726	500	471	521	668	1016	1121	555	891	891	1020	843	743	898	601	795	887	979	676	509	1001	971	1039	1098	920	366	694	784	747	623	699	779	966	843	725	717	898	518	834	803	743	1251	1218	1284	1242	843	794
histamine	857593	859694	632621	624494	720325	706716	758885	808378	492355	1065061	783547	983145	652372	996212	763475	952046	866975	893166	680428	898655	923627	720831	714621	807640	1487944	1316371	857593	861404	768376	41506	1010590	987584	1271106	849789	451510	1012651	814963	839784	714699	1121800	591350	976075	1047178	940756	1276538	509844	637379	856830	857593	864112	710075	1060986	803138	870782	769870	902356	770528	776104	679301	684742	857593	846738
histidine	385813	357499	294962	279885	319535	306901	284622	283741	148795	281656	228323	267745	188441	213670	323773	439878	411710	460789	336169	409977	343733	302484	403523	428686	591414	745012	385813	389640	416957	534895	431032	324817	444626	368071	187814	350817	417295	439509	438954	440740	377476	374951	442790	448064	671921	328306	273858	341003	385813	396593	350139	413689	324639	333514	319633	344211	408559	423835	456368	460078	385813	371244
homoarginine	50750	51996	31141	29145	37158	35419	39280	44086	20909	37078	23032	34413	52884	50198	37887	45171	74014	54499	34850	47223	53182	44682	42688	43873	65972	93732	50750	53543	50461	66292	60200	34205	53075	40617	15875	42109	61619	47733	50352	50964	37945	38377	45762	44473	126109	37021	47214	99485	50750	52038	66202	102013	57697	70397	66074	62656	38978	41599	42064	42869	50750	50452
hydroxyproline	78777	81382	67026	65121	77616	74970	87090	92522	60064	112226	91763	110943	57902	66595	53997	66734	76377	63126	51476	62510	68183	53814	88974	120215	157717	165261	78777	78214	80217	61524	73332	52978	77524	55404	43867	108861	98086	107283	94151	104259	57241	84064	99682	100273	99121	47069	51150	78543	78777	76464	51643	70685	53466	54887	63743	68623	88798	87296	105353	100654	78777	80657
hypotaurine	34885	35095	19246	19619	27149	27995	30538	32354	19853	35156	31222	39374	29722	35601	43038	50440	37667	36639	30388	38660	39342	37036	23090	32867	42178	58284	34885	35410	24446	84467	48002	36010	55646	28758	13955	32004	25089	32048	27444	32454	16651	32204	34020	30458	44065	18472	28425	36770	34885	36505	21983	37732	32459	35248	39203	42445	31042	30011	40807	39305	34885	36617
imidazole propionate	29562	29658	18489	18493	17943	17976	27915	30457	30727	34647	50381	33635	16486	17872	23532	42833	17243	26467	16614	29894	22173	20278	43461	80403	63288	76605	29562	30255	40453	12542	21828	22739	21111	13367	17917	50381	26658	35765	37287	42288	22765	51556	38460	44246	17075	10476	18825	18152	29562	30584	17371	16693	19445	15094	30373	16438	27354	26044	27208	28082	29562	28941
imidazoleacetate	4177	3273	1995	1744	2062	2070	3457	2656	3895	3804	3467	3698	2538	3202	5524	5563	5100	4740	4513	4341	5572	5214	3558	4387	6875	7497	4177	4532	5474	2719	5591	4425	4649	4652	3037	6200	4507	5004	3767	5246	2144	4307	3925	3655	3305	2303	3435	3244	4177	3491	2814	3670	3563	3699	3575	4003	2767	2826	3480	3085	4177	4375
inosine	7734568	7530261	8590118	8440975	10961165	10902300	5607578	5918738	5479913	6738735	6241883	5797561	6642003	7428376	6711760	10664174	8363825	5093900	5860137	9065973	6755113	7563458	8921283	7407358	9018885	12028931	7734568	7766897	5926979	13241580	8675832	6492132	9685161	5675343	4371003	11760875	8058493	7293135	7113933	6519232	4290090	5473369	7570623	6110715	9376965	5627179	4399779	5438005	7734568	7624656	5893220	5725214	3693591	5843323	18721879	8133099	10674601	10488762	12360860	12049647	7734568	7848290
isoleucine	67054833	63127134	60358607	58281464	74471205	78559797	50080937	58894033	32301767	71896775	55585880	66798344	50618880	53438577	50399038	72233686	70839828	74746578	41188355	52248547	65464907	51171336	62455267	56196742	91030502	131532719	67054833	68720545	65043400	101671833	81430523	52589979	80827918	62458125	32397193	63726740	68403629	82073239	63798128	69215585	49698543	62332193	70317914	64935786	132905859	44974585	55750230	63675546	67054833	63374483	62870153	88946037	60153402	65008794	77169825	81047894	76329417	79179277	84342407	86647441	67054833	68294378
kynurenate	9412	8713	711	715	1112	1044	780	37912	21716	27067	26988	553	1062	2281	19587	56488	40063	1610	3636	1386	3750	5349	1010	23535	2266	2351	9412	11289	3656	1319	22409	40510	977	24108	610	25788	3828	7233	1288	1959	222	941	882	264	839	972	15616	1158	9412	9047	768	837	1529	20121	775	2904	914	1337	1829	1730	9412	8925
leucine	113370405	110479903	100275679	98575555	132352692	130391593	82968577	99280721	53369410	116202643	91954419	110142558	89789912	102060859	86884361	120111217	117377689	123225227	74487389	92042906	109554979	87659761	112799178	95418872	160640346	230454909	113370405	114222763	109091789	170922035	136426322	93433764	142320311	107685776	53453046	112894443	119109943	133416862	111781325	117726363	89657087	100811458	125774222	106792433	234952590	83265406	91388528	111478830	113370405	111260892	100873507	155328958	107136228	104572325	135764533	125664805	128588260	130543945	142226938	143256070	113370405	114597749
linoleoyl ethanolamide	186169	179510	149282	155115	96287	94363	140165	131363	287910	387499	322969	153061	235043	384904	89737	157847	157919	296446	324126	149470	256422	271734	84247	99416	214649	206269	186169	195832	115827	66524	136043	82386	394832	281580	70617	422800	177689	273981	230646	183851	308575	221297	197255	73502	300745	110192	85133	106460	186169	178020	95528	104714	235183	255834	63997	197077	119581	120618	133269	158774	186169	200156
lysine	33065	34628	16570	18486	25361	24522	26961	32690	15183	33352	26438	31470	29512	33636	29512	44136	35587	31006	22450	30192	32282	29158	28590	32353	45729	47357	33065	33972	30992	23250	35598	28075	40112	28767	14819	37792	37636	35153	31862	31479	23384	30498	31760	31013	48258	22639	28353	36837	33065	31956	28029	41484	28935	33365	33294	35785	24191	25777	26395	26646	33065	32711
methionine	161435	162858	163507	157915	239843	246331	128046	160861	81950	178500	125600	172019	98144	127132	95723	139433	150248	176476	105419	142943	141461	137102	176453	179497	244594	304585	161435	161472	160951	286126	195595	132790	198548	154349	79274	172939	191103	199647	167977	194055	146448	160065	193275	181383	244164	117744	99512	145520	161435	161058	133156	195868	131504	137996	232199	160372	216086	209691	265161	271263	161435	157744
methionine sulfoxide	272723	235383	272659	318966	490000	560190	244944	255919	193160	258422	272141	341689	206243	306673	148264	219773	277213	341824	257859	358871	217823	256001	275141	404211	356888	679358	272723	313881	345643	319388	317974	244545	363689	273612	128603	395253	498915	357222	332490	360127	227462	251480	339612	321360	280062	181786	141493	201018	272723	278507	221339	280692	185121	260799	286513	278459	482767	483490	551493	581549	272723	295012
methyl N-methylanthranilate	3636	4585	10390	11170	7689	8478	12474	7310	4496	5621	9214	3441	6657	5055	nan	640	3057	1402	2667	4183	4848	6560	3758	5130	5076	7307	3636	4244	11989	1088	6593	2296	5872	3300	1433	3792	9642	8722	10140	8292	2510	5892	6773	2174	3652	6672	2112	6830	3636	5412	5279	4048	4629	8766	3108	4922	8417	8955	6062	5858	3636	4164
methylguanidine	431178	537398	362019	386430	451061	495521	325085	346888	367432	561173	526677	532394	550164	750959	280918	381591	341190	402470	301122	366157	301317	323686	414188	433757	611382	904236	431178	463660	496343	662129	437719	657513	535127	368597	235648	396062	607905	509590	366337	381761	268824	438241	362821	307955	587651	344923	498275	451833	431178	401367	398684	541235	343394	396793	365235	537148	511910	531997	486708	513843	431178	431569
methylimidazoleacetate	59459	60432	60822	57616	57675	59342	41629	43791	25676	59838	32479	48226	47143	70814	44997	82360	67299	53036	49223	60627	79536	67437	41752	43055	54413	59252	59459	59904	50846	16554	69425	36950	52617	57706	19020	41462	59783	39130	66457	68213	48940	74688	79864	66639	107303	48660	78711	77703	59459	70347	77444	94097	107063	84397	68413	101767	59138	58588	44141	49827	59459	54873
methylthioadenosine	938209	1110065	1233595	1478833	1317200	1453655	1257324	2032734	1136584	2025240	1681201	1926298	1548460	1986960	498891	652739	860089	819108	638902	674189	688431	729609	777705	792611	1065277	1583949	938209	1015542	1023190	1051965	1165636	695537	1079003	952520	613962	1116363	1962033	1881498	884744	889827	749930	729877	796108	772340	1030311	1060502	814311	948898	938209	957480	835670	952267	942823	916714	803803	713420	865943	904945	909380	941286	938209	936805
myristoleate	11211	10280	12555	13481	16653	14023	13660	4150	19189	35208	9346	14294	28975	9939	8249	7573	5552	13328	14030	8762	16458	16160	14920	8125	6608	9717	11211	11545	6086	10040	8031	9464	14563	16507	4350	31092	17005	19488	17670	9750	12489	5059	16372	6157	17156	7864	5271	11247	11211	8384	8724	7861	13813	13323	3391	8559	7930	6754	7806	9885	11211	11782
N1-acetylspermidine	219711	217920	185193	188769	225721	221700	152789	175347	112389	229688	180868	228171	176048	253213	184606	257701	217171	223167	150423	185390	199857	196366	184559	190191	312399	367145	219711	211448	193488	513779	241188	197056	301210	212550	89374	209031	225457	226633	224666	231580	152074	193127	229773	224862	357955	178569	173641	215764	219711	226533	191582	248714	193129	214217	192144	226901	243943	242312	250065	251228	219711	218551
N1-methyl-2-pyridone-5-carboxamide	13570	14057	12271	12279	16323	15548	8611	9183	6109	14433	12766	11108	10676	12282	16089	24696	21428	18114	10216	12295	22586	15438	9750	12992	19463	19386	13570	13576	11538	13654	17809	9174	17096	13417	5924	12178	11632	11902	9594	10696	8054	12274	10305	11852	19434	7054	11047	15305	13570	12729	11852	18231	11749	13041	13467	16682	16389	15765	16983	16763	13570	13502
N2,N2-dimethylguanosine	559900	527554	666181	646013	920045	877332	272714	402355	168575	497311	346876	526411	310474	495306	415079	582230	660600	709524	266946	414024	458525	405198	692388	488661	1074049	1644919	559900	532866	560509	1303638	632076	524378	612558	610276	172762	668384	631905	734851	599008	594839	377674	486709	756321	651966	1234885	356338	348480	571676	559900	532511	466099	830445	450468	580549	556639	613680	767656	755257	885481	853769	559900	488840
N4-acetylcytidine	10065	9254	4664	4957	5582	5292	5329	5107	2868	4935	4311	4692	7693	8082	15594	16553	20753	18307	10022	11013	13856	15455	13694	7604	14042	14304	10065	11562	8484	17277	17682	9271	19105	12450	3100	7779	7680	8249	6825	7590	4951	6020	7034	5464	17102	8428	7164	12936	10065	8390	8803	10909	9384	11998	9448	13385	7140	6745	8704	7718	10065	11292
N6,N6,N6-trimethyllysine	640436	668119	605221	625901	769700	767739	480585	488773	282158	582335	454198	559007	406290	583057	469909	627309	622234	723274	404010	499941	633011	566647	630109	627341	1028569	1314610	640436	636852	850079	792662	803285	593683	836081	612862	267382	670344	698729	739101	657703	691514	451481	601953	691498	690681	1213104	427171	442338	608079	640436	612303	522760	856783	517786	641944	665381	670274	866093	877782	819692	817878	640436	613339
N6,N6-dimethyllysine	5050	4691	4077	3728	4208	4057	2534	2558	1409	2967	2213	2591	2053	2682	5116	6070	5749	6768	4234	4715	5523	4899	5093	5322	8021	10167	5050	5201	4621	9364	6440	4519	6671	4701	2340	4719	4913	5474	5324	5084	3691	4761	5574	4918	9674	3750	3478	5093	5050	5192	4021	6261	4541	4563	4532	4908	6016	6604	6149	6351	5050	4588
N6-acetyllysine	41868	44976	36134	35587	41690	45163	30685	38535	21134	42625	36927	46087	37014	51870	34715	50503	45124	44199	29446	32588	38533	38501	36979	39698	56560	72327	41868	42439	39387	54430	45714	36257	50708	37123	20340	43662	44612	42799	43165	42691	28047	39896	42650	41128	67965	27976	39069	43969	41868	40531	37257	57662	41677	44548	42841	42579	40912	37364	38088	38700	41868	37798
N6-methyllysine	959101	926482	865701	811841	969715	901463	531372	627219	322217	689986	513030	704743	471633	736003	864935	1379593	983901	928233	670002	874304	839492	801071	879050	850460	1555646	2154116	959101	980627	964173	1241833	1037715	764023	1162642	835314	345936	1068970	1048463	987677	1096147	1094735	702212	1023954	1087765	1148683	1729936	625480	787382	899286	959101	972811	828427	1177508	882181	958021	923683	997068	1143139	1109672	1208952	1208720	959101	961831
N-acetylalanine	6691	6794	7124	6946	7718	7742	4712	5629	3032	5775	5113	6733	5604	6200	4337	5570	6358	7630	4460	4945	5843	5423	8171	6396	8247	11742	6691	6881	6528	16376	7518	5043	6738	7338	3626	5769	7652	7956	6759	6913	5803	5541	7630	6174	12063	6181	5780	6557	6691	6615	6259	8161	6671	6554	5828	7205	7106	7877	7654	7192	6691	6951
N-acetylaspartate	16258614	16641314	16030131	16910469	18321942	18133197	11871988	15891865	6821288	18041757	13066984	16309950	12053804	17149054	11938797	15482909	17101313	18340099	12170161	14321067	14636831	12763997	17560813	14594310	22879965	28884663	16258614	16743328	15806405	26723724	20355113	14728941	20909859	17725165	8385375	15347667	17591630	18809594	15499177	16353059	14085063	15646595	19472034	16456799	28546371	12399423	14583439	16018617	16258614	16645391	14627468	21929624	16576342	16092615	15090786	17875813	18594121	18274746	17620789	17178619	16258614	16822487
N-acetylglutamine	51083	51309	49100	48577	66032	69420	40424	47609	21497	62674	41507	57826	43400	50838	34578	51008	51490	56921	33956	41300	49925	44063	50520	50565	79495	107322	51083	53124	51238	79960	62299	46554	69077	55474	23710	55965	60202	62579	54146	57415	41239	49412	61504	53092	101118	40028	40962	52516	51083	51523	47100	66655	48432	49533	47714	55518	61530	62184	72671	75055	51083	53301
N-acetylhistidine	2072	2700	2512	2390	2828	2782	2181	1946	1200	2420	1718	1820	1410	1856	2141	2292	2623	3062	2065	1683	1858	1837	2197	1880	3981	3851	2072	1874	1870	2788	2792	2100	2946	2123	916	1628	1645	2087	1947	2291	1474	1768	2303	2303	3644	1460	1774	1701	2072	2072	2184	2480	1714	2052	1844	1844	2320	2303	2411	2287	2072	1773
N-acetylleucine	143576	145323	50445	49966	74660	76415	152862	48582	121587	93367	94237	96771	54245	179152	364539	834251	49935	78361	124462	146056	77198	33890	112750	171023	117881	107208	143576	143302	80813	338711	67334	463194	84190	86182	142331	344569	193173	40084	39662	69952	93908	84813	43106	77701	92125	50934	283941	85016	143576	142771	232860	326402	38181	51951	49498	65761	82514	84582	70876	70265	143576	143839
N-acetylmethionine	452045	530266	400067	456209	561563	507623	287897	377534	170691	422442	336498	459558	353365	349342	255277	562311	635089	426118	333445	650899	396759	342217	602028	379403	734480	1034460	452045	456851	348928	1318435	421757	265395	451864	379414	74860	342951	394142	414913	455289	442069	262675	359802	493570	321062	877857	296720	213577	387832	452045	479487	371598	334139	365285	394150	1770003	379985	412933	446957	518709	499317	452045	450090
N-acetylornithine	65314	66234	63104	64600	72215	78408	61518	71378	44635	86217	65014	80031	40564	64486	61175	60255	60051	76222	44955	51923	50066	52567	56987	60256	110340	130949	65314	65371	71574	79969	83052	53011	88575	66884	35002	70487	75197	82316	76462	72465	49396	73867	77405	80142	112353	46175	44239	52158	65314	68512	50007	65548	54621	49957	47179	59231	80361	77717	73523	73987	65314	63960
N-acetylphenylalanine	936242	963931	994376	930590	1282173	1175188	769262	759641	443107	922621	613775	831400	687387	680544	588778	850979	881284	1020415	749179	790537	752117	749983	998099	949286	1544282	1849941	936242	931072	965079	1064703	1103935	770792	1048535	922459	515426	856717	1056991	1018647	984439	1013523	883022	987444	1166376	1060835	1803290	750673	776066	843073	936242	970250	978708	1309990	925429	1030627	865303	948334	1140090	1202175	1329634	1244287	936242	843313
N-acetylputrescine	643525	542263	442341	501506	568888	523143	406548	354591	323051	432577	408285	527311	472307	581158	522741	771995	590205	612417	436024	477497	525244	609834	430720	629513	706424	817213	643525	648455	601255	1686846	718911	509387	708657	625051	389166	706476	747549	643796	603681	557757	472933	578870	563784	585530	947985	534726	620483	554573	643525	666710	543193	651728	614806	663156	571274	751893	827897	784186	857647	808220	643525	646437
N-alpha-acetylarginine	218402	224742	228300	224431	247704	244240	136730	171850	87566	225933	165226	203227	149701	183913	162219	240469	227420	242118	169979	205398	198752	193645	227905	191328	300290	433913	218402	221839	204450	169834	243375	219491	304755	215413	94362	224761	281636	257319	249092	222932	171707	207722	263530	221438	414771	153672	219146	243099	218402	222196	191826	272044	243749	223666	210403	236542	258909	262263	251546	255700	218402	215263
N-carbamoyl-beta-alanine	1111094	1138413	860146	856380	1068811	1053584	900539	809844	579157	1302014	927211	1201105	841973	771364	886745	1932954	1165064	1016251	620357	1046404	1413603	996462	1448001	1177019	1776194	2331006	1111094	1183002	1186161	1172086	1216484	813679	1079937	867745	554475	1279199	1343365	1207260	1261612	1514755	762548	1031494	1370718	1133321	1674135	721428	1045288	1212682	1111094	1146976	948493	1335512	949773	1122120	1009004	1227202	1101417	1135021	1260336	1243097	1111094	1050765
niacinamide	31734081	32095807	38964459	39108558	47074734	46852350	27168802	23732665	19277915	32328069	22102216	22909654	23903381	34100268	30123911	35746164	32157837	28751411	29267582	35864101	33881430	34531600	28278445	30101400	38419763	45578982	31734081	31352089	23718039	64190042	36037440	24999082	40505547	26705956	20404393	40337833	29717382	27061295	25961288	29472800	21190782	28691044	37423032	27526144	45732665	28025898	19636218	26883761	31734081	31839442	25451303	27659828	26008752	24658027	53807318	30356653	40937550	40580689	46658681	46081700	31734081	31571188
N-lauroylglycine	26496	26848	7907	7348	6632	6900	9651	9241	55204	41616	36026	9962	24819	38075	24241	13609	9061	36604	54800	11593	58918	18536	7454	8516	12883	10000	26496	24289	8126	6274	7294	8186	49548	63730	7835	157539	19906	30232	22119	15191	62830	10590	21707	8126	39465	7483	15210	10463	26496	27663	9055	7353	59826	22409	7475	32497	6695	6213	8722	8676	26496	27640
NMMA	88259	87553	53506	55906	71959	73278	79860	92718	49442	104135	78272	111020	59974	82731	72279	103383	94217	86647	53898	74692	69307	70916	78892	86813	139062	201750	88259	87243	100593	82021	86705	56131	94980	72115	38497	94708	119553	121138	106618	101864	57852	92966	112084	108288	138584	40822	50069	82387	88259	86396	65591	91435	61483	64752	114903	76668	75542	75549	76647	77952	88259	87177
oleoyl glycine	136836	145325	55035	54235	22710	18762	82999	205934	89473	95240	62295	155400	70555	103607	71533	651594	74149	107655	143488	119205	223183	26368	180682	189380	59050	141421	136836	125209	82899	174720	111753	93855	104054	247482	45614	402041	118973	109996	61036	24205	195501	124790	51323	50225	111817	94260	210148	70686	136836	133147	222673	347059	124905	49383	45456	125255	211834	217331	99063	92250	136836	141576
ornithine	49559	48823	43291	42841	42546	41694	44860	46003	26408	48780	39317	43761	31800	42071	44013	52851	53724	56673	43347	58728	47439	40304	49676	51643	71657	99321	49559	49203	60684	27097	57044	48248	63551	48710	24630	48916	54138	60996	49408	49307	42918	44623	52487	51385	81674	34151	33804	49981	49559	50069	41293	53920	40231	42382	39914	44456	56263	57147	53122	54857	49559	48819
pantothenate	15464130	15406437	14114622	13913000	17943368	17779248	13505009	16651605	9066187	20211479	15036536	19683348	10699554	11900084	12270351	14197378	14772569	14960734	9523108	11379985	13254898	11757870	16699114	18329302	27786703	30421540	15464130	15573723	17334080	8600264	16525968	11719444	17270290	14119083	8933843	17234632	18021908	19537379	18307798	20871484	14020234	16082376	20929358	21214162	24325804	8574965	8613381	14450711	15464130	15550544	10825122	19670236	11584028	12890003	13356124	12992852	18286566	18456302	17857341	17736195	15464130	15100681
pantothenol	2954839	2666316	1697290	1512188	1586407	1612515	2372449	2016453	3174058	4492001	2876536	1776501	3352469	4370788	2855236	5186811	2268263	2216009	2573128	3776138	1731235	2454881	1719837	2040041	3001368	3676206	2954839	3019513	1442779	1313231	1778427	1887398	3067335	1645214	1677586	4712170	3570844	1708870	3003626	2843346	1184618	3864915	1421856	1974594	2579400	1543623	2059581	1869604	2954839	2941775	2064985	1372341	2206020	1782144	1144088	4270323	1367962	1317761	2692265	2843737	2954839	2734667
phenylalanine	82192360	78392846	77800773	77268144	105497116	103673428	57131944	67729706	34392933	90088325	59548793	75345049	50488851	66396982	53126748	82308325	75301817	88205741	51991370	68092599	66072135	64767768	84340786	78314784	144973729	170124522	82192360	84962558	83484509	129050145	97180070	68469059	108478927	77897311	38865230	84464107	101922820	99494149	89748474	95898795	70386313	77331710	102575423	86049312	156285274	61955304	56073472	71374686	82192360	82344066	71088309	109444203	68159557	77118965	95799089	77247831	108197782	106315034	121912502	118702689	82192360	82976110
phosphocholine	1410662927	1431578178	1288687149	1301874814	1789294015	1811642357	1085860793	1368998970	631725205	1545174288	1063845422	1567196033	1025154302	1500921611	1084529633	1557101758	1477304689	1762784640	928813284	1134728888	1378228016	1213736008	1364331818	1342059689	2441209121	3207098142	1410662927	1416375797	1367704452	1168726498	1864592176	1171911063	1834490838	1356377452	613613912	1311813176	1454412158	1599694705	1446458341	1577224370	1068785789	1410268972	1612437584	1675880831	2677075334	881476969	960797336	1370276333	1410662927	1436821807	1165278784	1932044931	1248370003	1294653797	1516705159	1429770374	1609796828	1620886123	1817426479	1816735352	1410662927	1398630953
pipecolate	36653	36219	41081	41016	46151	47820	28866	30972	20469	43071	36801	40130	30297	36437	28361	34901	37675	34512	24198	31796	34331	29292	40562	39762	68164	77830	36653	38279	40644	33003	41625	35309	49900	32467	21071	35252	37152	43762	37504	38902	26238	35985	44163	38744	57457	27157	31636	37320	36653	38500	31912	41757	32428	30085	33186	39788	54345	54439	58726	59233	36653	37556
pro-gly	505979	573788	500991	518621	594408	584635	358073	395122	234442	413015	350144	360229	290169	372457	423843	579262	558032	560990	394803	440216	456614	425791	586687	498472	738138	916662	505979	508295	487371	650021	608787	417481	577854	411116	226446	506027	464324	522807	520768	519663	445010	484293	617604	572427	902942	411248	394618	524152	505979	521180	512621	649368	481457	575468	798705	570222	599109	585694	615814	566750	505979	516453
proline	1084938	1104587	935781	952314	1297817	1297144	950912	1033265	598641	1356511	940385	1216481	871317	1085894	807966	1095088	1125616	1201558	698714	955286	1000631	847064	1022331	1024499	1744221	2010695	1084938	1108266	1022837	1139572	1329093	965618	1387194	1042467	537049	1027462	1145475	1221051	1042954	1178427	826683	989560	1216519	1135121	1891712	754593	710613	1018570	1084938	1096998	909308	1366602	865265	930064	1162590	1043400	1157047	1183280	1340445	1345812	1084938	1066888
proline-betaine	205994	208563	177010	180520	219512	220099	175689	190296	153350	257030	216777	233898	154610	238168	177113	209001	248297	245081	197993	199081	204516	203451	172584	270217	263654	380857	205994	208561	230486	115301	242621	189112	244041	217319	92763	221326	233220	217788	189717	232107	125933	245684	227398	242491	302512	161322	138115	260168	205994	208865	174548	179978	177598	186561	211021	184290	239727	238922	277073	269784	205994	202300
pseudouridine	898243	962580	852892	873189	1134618	1040704	662855	750171	345896	843263	645569	868599	721893	914646	641279	1144335	942638	970560	534748	702338	801428	771148	934677	813823	1622754	3127566	898243	965583	836828	2180304	1137217	667817	1005602	873219	282651	971717	1138935	1045224	785182	832195	607081	660447	929025	871818	2224152	610976	644691	795731	898243	803573	753190	1191127	760483	910742	791710	892886	984675	936847	963101	963495	898243	866772
putrescine	41259	41037	39435	39257	51289	50301	30530	32286	19768	38114	33116	41667	34895	47922	42893	62649	41089	37678	29717	35174	35230	41389	31017	36741	51582	57277	41259	39881	41189	69831	41946	33911	42663	36834	20058	44661	45824	39742	49507	44775	31340	39802	38026	43917	47198	36493	36453	38478	41259	41050	37253	39092	38477	45672	38984	40182	47348	47650	54457	54369	41259	40847
pyridoxamine	1994	2271	2298	2661	2811	2571	1937	2335	1666	3085	2300	2261	2142	2849	1537	1413	1789	2753	1766	1885	2284	2084	1554	2127	2633	3289	1994	2140	1932	2537	2647	2578	2782	2128	1609	2819	2768	2816	1572	1646	1363	1673	1784	1807	2141	1635	1414	1828	1994	1872	1813	2404	1652	1601	2293	1898	2022	1930	1762	1800	1994	2139
S-adenosylhomocysteine	14072	14498	14348	13203	15814	15661	11865	10172	9060	12231	9483	9638	10225	9984	19874	23911	20370	16181	15607	22721	17722	16082	17427	14360	24480	29413	14072	16701	11865	27941	19950	13924	21906	14230	9410	19904	18001	14683	11868	12354	10519	12064	13427	10664	20079	8473	7581	10973	14072	14277	11252	14582	10321	11846	27337	16552	17003	18675	22499	22231	14072	15059
S-adenosylmethionine	242099	232654	226304	217669	240975	233817	182771	195992	97413	215034	159482	195745	140177	223177	196592	284603	228893	242119	188486	230990	203471	195121	224616	226580	368105	495049	242099	235152	225418	305412	261899	187181	263569	215903	114733	236868	249417	258981	261079	265852	214890	240196	277197	261544	414562	164158	178817	221916	242099	245227	210094	307623	224492	231311	203863	233967	276013	277834	270905	271077	242099	230889
SDMA	12791598	12122890	11765505	11259795	12768615	12657288	8095664	8716293	4266185	11350060	8355631	10404009	7251676	11188618	11859654	16266361	14497632	13775309	8508617	11188301	12592722	10383894	12185321	11219113	21838955	29028269	12791598	12556619	12267072	15982937	16283457	10423006	16835063	12105906	5546117	12638229	14887755	13977925	12579312	14201559	9588651	11533014	13990049	13253341	25993427	8904279	10395304	11989201	12791598	12850002	11515559	16741557	11537726	12936825	12386480	13290269	15569297	15777927	15020237	15247424	12791598	12137570
serine	73297	70333	57945	59541	67339	67964	63538	71619	51209	71093	68021	76970	63977	77359	66418	88258	72143	68826	56740	65524	69784	72448	63303	69532	87029	96272	73297	72442	68637	161753	78908	65462	85617	66354	43504	84543	77372	75173	72748	75951	58960	72428	70356	71914	85879	70003	59623	73642	73297	72901	60937	68654	62726	71771	69234	71174	73054	70714	70119	70610	73297	73577
serotonin	476701	447995	422332	422991	475623	468132	250389	341904	128410	415490	265460	365133	242758	334067	378291	469745	541140	640846	377136	422562	492520	375164	609395	420688	723007	1071343	476701	512920	421820	472998	538121	471606	646395	516896	213614	445337	497719	518313	486035	513065	441074	457333	647481	452018	1179654	371310	440814	471686	476701	475103	432447	737678	520182	519888	263307	537098	555064	569178	443963	456466	476701	494044
S-methyl-L-cysteine-S-oxide	54850	52148	43462	42917	42147	41266	52437	49085	46908	49902	44595	38374	42134	57094	47552	51302	44358	48959	62171	63329	52170	43136	44956	54573	66368	65701	54850	57275	54515	66886	57164	52728	61750	49189	56029	54346	57279	55430	49811	43836	48089	49797	49338	45698	58275	46148	43845	50746	54850	54574	49688	49020	42918	44085	50290	55095	44893	43014	42908	48858	54850	50490
taurine	10884697	10893628	10058173	10101732	12308340	12174151	8580281	9363282	5899273	10565442	9874608	11701012	9313459	11821112	8077912	11858366	10076116	10276030	7304809	9479483	9953344	10117771	10096176	9997510	13667952	16757991	10884697	10849828	10590359	23285270	11530656	8788870	12050750	10583574	5626456	10888142	11656946	11418790	11424641	11409562	8786701	9890598	11382339	10534670	15302350	10431953	9105926	10594029	10884697	10905514	9458492	11454453	9841696	10607632	9529127	10735436	11855312	11813209	12142384	12029882	10884697	10817472
thiamine	321718	320792	327958	333877	419120	418354	234149	282835	162566	346526	253163	316169	235645	363752	226114	330027	296680	360447	230179	299503	304227	272789	302252	280561	513223	680317	321718	316784	274166	345971	410230	281221	425139	322348	150752	348684	372768	369032	309780	308569	262238	301960	377944	335481	584974	229912	237061	326913	321718	318452	275552	378858	329222	330557	351348	357390	419178	427411	413148	414840	321718	306539
threonine	90314	92215	95821	100022	100144	99810	93848	108802	74980	96621	93374	105568	101297	81109	76697	89339	77929	85315	69653	81361	83446	80202	79464	86293	97803	103174	90314	90192	89041	108846	89482	78401	86218	80866	64106	92455	99770	96039	98339	97324	89972	108385	88840	92033	86247	81128	79247	99981	90314	93392	94122	91425	95000	93914	94723	88013	104482	102121	102137	104772	90314	89627
trigonelline	594452	601535	503755	500364	566477	583179	427982	504162	408548	664701	569318	668655	545712	875821	631640	721217	767663	848292	615765	723569	748061	613151	304523	438370	705834	1007893	594452	600802	549495	311166	735149	612445	845906	701618	312520	484725	578785	616564	513918	549221	380700	557033	631367	572128	974996	489854	427985	645987	594452	593440	540801	594595	551180	488083	528393	632977	600733	621361	737066	730495	594452	614727
trimethylamine-N-oxide	7072	7047	3093	2967	4259	4553	7197	6942	5624	7834	7120	8786	8423	13154	5032	6239	9773	9458	7145	8075	9891	10083	6814	9802	8860	12859	7072	7273	8498	5466	9538	7413	9686	8886	3267	7636	9068	8196	6766	7190	4260	4868	5748	4262	10222	1442	1993	8008	7072	7240	3100	2462	2036	3822	1807	6992	4063	3925	5027	5013	7072	7134
trimethylbenzene	11591	11915	11700	13337	9843	11281	10637	13712	9120	10702	12145	11235	15966	5324	5635	6367	8968	11342	9671	7193	11140	10852	6906	8357	1632	6234	11591	8777	8438	10444	8823	7713	8827	11457	8101	8900	10040	12547	14805	13575	13733	8209	13190	11092	13709	12737	12711	10512	11591	12094	12988	9443	17058	14319	9182	10937	10890	11574	11624	9648	11591	12242
tryptophan	14732033	13499703	12679470	12326232	19512564	19787785	10504734	10068368	7371885	12812361	10923230	11985675	9712232	14070055	12273833	17175446	14380627	13844973	10846079	13707434	14239270	13666026	13255795	13772832	18179540	21569100	14732033	14253928	13723329	17931343	17208214	12935627	17464866	13215599	8876018	14466763	13743756	14280589	13976615	13466360	12219311	12620150	13398850	15188202	22241388	12983103	12821271	14178630	14732033	14251107	13342415	18218213	13775935	16089245	18378271	16710737	16488054	16543626	21984883	22559767	14732033	14241660
tyrosine	17457649	16573077	13376389	12737971	23383317	22915164	12181037	13448574	8098149	19420669	12081294	16285382	9884140	13428349	13537416	19366675	16389955	19820745	12558669	14287913	17722661	16440960	17973364	18836118	28257266	30974908	17457649	17946218	17431372	29460598	22160351	17297997	21330519	17427861	7621919	19168472	17909482	18968072	18309479	16421320	14329976	17107038	19465954	18417278	29678404	11934878	12383745	14340873	17457649	17092840	14583090	17979540	14771379	14292396	17425633	18966634	18196035	17970662	27244842	27662022	17457649	17429147
urocanate	133750	138869	66041	75835	52178	51556	215549	54449	200721	168911	283055	89906	106187	359318	127229	299987	132025	124051	182510	191101	115520	92600	50640	204015	119144	127103	133750	133229	101471	39745	74558	113762	99168	110965	83872	271325	96187	72878	76051	51223	60017	75388	94001	60928	131789	124801	126014	109124	133750	133864	47510	94569	68111	113884	81067	130507	49477	51721	92231	92007	133750	134383
valine	80288615	81212053	85753946	84990378	111307873	110350264	63007404	76400140	41281911	84990723	70556965	83125310	65532061	74728371	60878626	83025656	80884744	81389399	51993606	63290317	75843935	63122750	73522597	67449973	109531177	154045785	80288615	78929727	77787795	128278746	93906441	62410843	97029749	74162223	39127560	76582549	83107072	91779146	81661975	84815386	60954314	75866910	89876386	78308845	152404346	55006934	65962827	81568998	80288615	79851219	71452684	115504314	75648532	78605813	88890236	91619971	104658045	105674309	116552472	116186383	80288615	79302131
warfarin	749320	777674	nan	nan	nan	nan	336	nan	5977240	1822236	4465722	91	1583792	4696371	157	nan	nan	2757901	932809	nan	2287859	176585	80	nan	nan	141	749320	726315	132	108	nan	149	1549693	4405570	9440	1872153	nan	227465	641247	1300	5409332	587	340972	76	856018	nan	nan	nan	749320	721025	153	nan	305054	803673	nan	nan	nan	nan	nan	nan	749320	731660
xanthine	210756	233040	215016	232459	382678	389636	154119	193791	110814	211063	174969	216229	202602	178605	161476	340425	284366	158840	126503	249937	160835	194886	252724	173004	290182	498250	210756	207321	144665	810076	257053	112534	244638	148552	76054	261415	235526	199800	210997	165469	136743	121586	185703	150988	328815	114489	103184	124595	210756	217073	148994	198287	98487	170474	513325	258506	259834	262407	341346	337034	210756	199335
xanthosine	13620	14771	16741	16461	21449	21296	13617	14612	12749	15192	12398	14184	11877	10171	11074	13881	15937	14350	10175	12325	11700	12322	12832	12886	20772	20557	13620	14664	11398	32091	17776	9640	14674	12308	6730	14530	14829	13823	12966	13457	10288	10711	12560	11552	20287	9879	6333	10516	13620	13931	8506	14958	10490	11639	11476	11418	18866	17520	23986	23592	13620	13308
C14:0 LPC	10694	12403	12503	13704	18064	18216	6639	10173	4725	11695	7208	13262	8708	10977	7183	14360	9517	10731	5455	8088	8798	10068	9579	10755	15002	23800	10694	10671	12299	19440	12019	6288	12334	9203	2776	10284	13608	12333	17247	14120	9925	10428	17530	13229	23370	9288	7894	9699	10694	13580	11022	14120	11422	12015	10619	11427	13407	10934	14981	16498	10694	10566
C16:1 LPC	54686	58813	61762	64352	85577	83006	39841	49832	25969	48955	38909	58853	46076	53016	52825	72419	56423	62521	36589	47612	54915	56090	56285	54129	72729	106659	54686	61892	65507	88384	64164	51735	69919	54626	24370	63500	81338	63032	64800	56241	38605	52271	59424	49065	74586	39603	43410	45326	54686	53547	45994	55125	45765	54394	51326	56458	68630	69904	66873	72563	54686	52783
C16:0 LPC	14270467	14576958	14701769	14825814	17178353	17873481	11740339	13604047	7330580	14078843	12068121	16154992	11754513	14143957	13040336	16305964	14247801	15906477	9647186	12142439	13733362	13019414	13906741	14213461	18825798	22934827	14270467	14659199	14462357	15974735	17498071	13096818	16465172	13771859	7278065	15078578	16348280	16526887	16404532	15702563	12457926	15283445	16070354	15439697	19910680	10865281	11918105	13680667	14270467	14390439	13172221	17096742	13237132	13801217	13860778	15236039	16037513	15952736	17242173	17744193	14270467	13660911
C18:3 LPC	130239	131099	127679	137943	165215	169501	115472	122941	69043	111438	103447	137612	101076	110756	132935	163367	141216	143206	88658	117395	139625	127787	127023	136846	176664	213855	130239	130219	132183	135619	153166	119689	140827	121543	65605	148214	160153	159087	176283	159245	115121	137088	159511	147820	186661	100349	109462	133152	130239	143378	130880	140447	129763	131836	137590	129735	148554	147155	157591	162209	130239	112717
C18:2 LPC	1154953	1103476	1232334	1302971	1483583	1670181	1185196	1275401	1392827	1639588	889034	1421761	1113933	1127378	976418	1283743	802759	1415453	709301	1141436	1409920	1652542	967408	1717740	1540569	1843689	1154953	1283532	2222988	961306	1401798	1324301	1566741	1151883	629099	1082555	1790522	1390725	1699252	1332057	733630	1245006	1289563	1411342	1044490	1045616	730582	1207955	1154953	1144158	820688	1017227	796614	919627	1035517	990166	2258216	2192555	1731089	1798487	1154953	1093886
C18:1 LPC	1305260	1313479	1339426	1348194	1960649	1959359	1021474	1152153	670055	1080593	1021316	1657879	1131906	1487338	1433714	1957039	1342779	1264688	867774	1038017	1056657	1358081	1206335	1318453	1538402	2254422	1305260	1365912	1545523	1476332	1379524	1093260	1308613	1194556	650422	1605675	1860359	1415183	1701952	1554614	1112474	1321869	1330626	1708244	1600428	1047119	1255316	1067825	1305260	1302368	1253999	1335922	1164308	1388313	1212958	1491734	1382853	1420679	1847883	1821260	1305260	1346634
C18:0 LPC	2301737	2308232	2248107	2194980	2155376	2116842	1967490	2029678	1313514	1929159	1827887	2517142	2168820	1923747	3248513	2802886	2442923	2918389	1682483	2161471	2723618	2441124	2406471	2455796	2286385	2557300	2301737	2234742	2306121	2235119	2434439	2691481	2234337	2321711	1524524	2130831	2760727	2717256	3179435	2767560	2601871	2759018	2694617	2484526	2222410	2359741	2839159	2447935	2301737	2443077	3046312	2756467	2389612	2141640	2578074	2641862	2232418	2189426	2578685	2579476	2301737	2289581
C20:4 LPC	517889	523157	681127	699633	952161	932109	291066	392356	160249	437947	286838	427274	366187	322055	430875	656555	524050	518295	263570	341080	437249	396148	475611	460706	675109	1353876	517889	526973	452759	2973211	770590	376196	585909	425191	211466	569994	680067	530439	643059	499508	482208	437036	618129	459764	1064162	389077	495299	377039	517889	521604	470442	730640	445350	487571	578926	670603	776517	789207	964858	971874	517889	526801
C20:3 LPC	16224	13994	13896	12853	8828	9278	18307	12360	21811	9464	17345	11510	18532	9387	39270	20115	21913	24844	29960	26565	30379	32602	18744	22389	8011	8458	16224	15368	17498	6468	14661	26304	10780	14871	39434	16406	13181	15246	19704	15692	25471	21612	10286	24105	4045	23679	32981	15831	16224	12968	23781	8373	12030	13378	18700	12722	12076	12506	14192	13431	16224	16341
C20:1 LPC	186174	191563	205497	204176	328269	325828	96932	125766	49231	117651	91773	204096	115936	160930	245725	355603	195425	221467	97569	124423	149612	201161	182303	183773	222984	570435	186174	192943	206066	309293	204551	152681	168721	175391	63458	219917	279460	244096	344504	247694	174419	184224	231205	245638	274006	151112	227594	144031	186174	179505	234028	256318	179331	172793	191355	220022	217056	220338	327159	333258	186174	187988
C22:6 LPC	544077	549954	787582	783667	1057405	1034636	304954	514066	165994	625890	316772	364799	491566	360425	346355	634602	614302	531052	321277	374321	469239	370020	498242	419384	719572	1250174	544077	526204	365277	1817040	982649	354364	717468	479868	198705	598539	632330	476225	479704	429717	500191	395210	621867	390149	1426224	399943	487370	397978	544077	547916	475342	835654	499187	596320	605760	856005	923497	895002	934530	906160	544077	540747
C22:4 LPC	105467	112253	151437	157530	256929	253320	71716	101490	36380	131568	69971	120895	99265	135026	69414	193880	114722	99335	54117	67265	77063	84879	90065	93569	166687	294102	105467	104161	93671	292299	167025	64811	135076	91950	31782	142577	137454	106996	122756	105330	82668	77724	108148	107787	208601	61689	62029	75240	105467	102231	81430	134799	77555	114432	115463	138711	148578	150736	199878	202286	105467	102250
C24:0 LPC	72941	73657	107773	96464	144024	135619	45132	54019	23685	26464	47448	128624	60761	108950	121112	187649	91710	49119	29979	45283	37680	143878	54265	102667	43165	116097	72941	71936	105771	74395	60256	11081	38398	48734	17088	127230	117022	81709	150533	137753	91344	78168	49404	99725	16772	76379	55015	32235	72941	70957	72558	17218	53031	70302	56296	83286	79985	94199	173287	178839	72941	75419
C16:1 LPC plasmalogen	19902	20299	33403	30924	41704	40156	11509	13057	5775	12968	11290	24104	14535	15594	21068	29239	19860	18219	8002	11895	15821	21485	21147	27469	27038	59373	19902	19427	24174	43570	17703	9556	17065	15737	5000	22772	37773	26330	43737	25489	20229	21755	27767	23241	25371	17137	28633	14836	19902	18848	23621	23767	20504	19863	19178	29985	29354	28444	38056	39439	19902	21167
C18:1 LPC plasmalogen A	103043	97320	147237	152046	232830	232497	59437	71053	31735	59339	65560	121708	72106	108633	86611	168692	89005	66898	49243	52324	54696	98756	88648	100074	117509	233333	103043	99563	129341	167163	86778	55975	81559	73436	28543	149198	157383	109414	168158	141234	85344	108046	114345	139197	114337	78742	115714	76367	103043	103250	101517	95948	98664	116799	78334	116063	133424	130033	195320	199385	103043	102212
C18:1 LPC plasmalogen B	70584	72678	93944	95663	143639	150884	42988	57952	19020	63914	46758	94494	57219	88077	55046	130052	77139	61835	39615	48649	50517	76247	67363	71831	102235	173611	70584	69476	84219	139106	82639	39265	75275	63752	18330	93255	105268	81137	94670	83894	55679	66169	77316	84863	98318	48087	66222	51988	70584	69957	64876	75398	66861	79211	61115	96901	90374	91441	132532	126777	70584	70280
C16:0 LPE	653529	682482	656207	675639	673854	668611	585077	673640	347767	861207	562736	668896	529932	796772	573590	745337	688316	780187	568932	673887	721046	634372	775927	672716	1051108	1047265	653529	675729	655483	762817	755318	688818	929440	632103	354446	704886	692247	747588	570181	654104	603345	682545	716711	612772	918465	433678	527955	651487	653529	667766	571376	772963	602597	595385	629819	662913	768989	758206	649492	632905	653529	653211
C18:3 LPE	43174	59454	62351	62268	45145	46980	54871	68202	42062	77729	53882	57358	60899	47695	46344	36222	57130	65727	55374	53187	68554	56939	61277	52850	56716	55948	43174	48245	44858	31482	48605	41265	59446	51717	27152	50478	45945	60193	45041	47218	53560	37909	51981	16655	50683	38905	37261	42759	43174	42573	36373	38586	52764	45472	29925	50654	51801	45840	43004	42005	43174	44150
C18:1 LPE	437246	430948	458911	479292	693111	660116	257838	319644	162115	361500	303055	431970	310162	506799	403390	740836	446009	385803	307397	346914	328439	457059	455010	482334	621542	968023	437246	442844	523252	677358	476501	373008	503337	401144	191156	563188	561679	462272	511674	466815	329201	393759	465880	459554	593420	292875	378185	351680	437246	413155	380892	458577	392882	455150	402313	545661	555303	580749	606907	630207	437246	457807
C18:0 LPE	1011409	1027998	942575	928550	740199	726461	1007965	1033267	735743	1221056	870544	874092	817430	974389	907769	1004672	1090035	1253188	1051715	1183142	1199971	1068015	1228465	1036133	1320388	1202047	1011409	1026886	845940	781009	1038743	1017993	1255705	992367	786486	908430	887141	1016780	816171	999815	1150182	1067594	1035536	770616	1172087	755366	832155	1016784	1011409	1047677	943114	1095288	999512	898997	976980	930758	1080132	1136407	834260	875891	1011409	975372
C20:4 LPE	467921	441786	602480	616385	776737	766762	337673	371715	212616	531632	353844	397505	345341	514258	398318	643455	463177	415452	337830	450303	413547	415520	436264	445942	760799	792488	467921	470851	405113	1317530	543753	374608	561445	339425	220872	571856	478154	412324	386200	369342	392247	420967	469382	382160	600758	332500	342408	352244	467921	468330	399361	468180	374351	429837	540108	518814	585158	609640	593211	586334	467921	463313
C20:0 LPE	28753	36687	37719	43625	50539	51354	28976	38518	23338	36632	37338	47808	32321	37114	23347	43119	27436	26329	16140	20778	23501	30759	23413	38923	33594	39973	28753	30516	39164	32909	27411	22711	30876	23745	17187	35775	38715	31895	38558	39089	23357	30336	29147	37065	24739	25189	26901	25551	28753	35913	24359	25561	25225	30761	21574	37799	26982	37077	48278	45782	28753	29400
C22:6 LPE	1021737	1009179	1367923	1371630	1704228	1695243	693551	854854	406604	1232453	742974	802564	877786	1012981	788338	1188677	1068553	1092303	809016	977368	960234	827712	1019258	886968	1529533	1781937	1021737	1087071	849909	2384896	1479889	910496	1400582	923173	540460	1077388	1088943	936852	779207	784792	949155	873369	1041284	785106	1702386	732719	904633	838944	1021737	1025042	968995	1258574	988229	1039567	1134327	1347703	1330908	1351329	1195472	1205916	1021737	1009600
C30:0 PC	5198851	5397423	4930304	4870116	4542790	4447347	5385008	5625775	4181548	5889781	5370385	5551045	5243686	5102515	4964370	5395393	5471856	5518034	4731348	5140430	5594283	6267988	5868321	5075688	5332642	4687571	5198851	5522369	5100744	6229508	5204412	5146832	5765521	5328495	4049170	5379565	5165178	5252491	4628919	5047067	5643087	5257100	4849548	4181568	4816086	4996869	4591833	5131650	5198851	5052308	5188268	4980266	5155463	5291671	4822709	5062130	5639202	5727744	4797115	5047944	5198851	5265949
C32:2 PC	63203	72483	51816	60261	80728	92394	33887	43314	25438	47622	55871	86287	61611	75866	54200	111629	58161	44506	41885	42933	34109	73575	35607	66939	73308	123171	63203	74827	73493	116031	59354	31656	59136	50240	15253	62004	65079	51682	102850	65006	27731	59373	63656	52628	88335	50684	49278	75583	63203	56132	56438	43644	47147	72411	35163	110357	76716	57773	111970	91427	63203	46879
C34:3 PC	1746443	1767504	1523880	1502764	1099865	1062195	2261428	2105751	2834975	2182892	1923569	1509916	1807083	1242996	1893942	1221289	2060299	2264119	2307222	2180175	2482113	2041893	2039590	1787858	1660349	1338671	1746443	1912785	1423387	1533987	1719001	1914914	1853402	1887837	2559963	1360461	1454670	1651161	1307770	1516447	2067509	1776656	1548101	1218950	1484553	1774415	1451484	1770179	1746443	1706249	1624385	1498114	1511112	1466626	1643454	1481935	1569757	1622397	1212549	1255665	1746443	1628380
C36:2 PC	448297618	436326519	446361628	471537311	518044048	492372810	397659337	439089284	300839127	442814968	404307104	469349499	390877030	488442424	413999526	504894651	461245044	486912324	379644675	416719794	446438315	438056550	469103405	460212164	528370823	530288883	448297618	468142780	465680383	359947010	508664394	432195332	513871334	472123571	317355620	467065001	490365667	492644751	475386147	501848265	435767857	452763949	501034840	485888221	530654036	404827429	433917894	462156501	448297618	453080785	448403815	521174616	462118206	461650933	454827089	465632090	490877462	492702476	484352707	478834301	448297618	453563622
C34:3 PC plasmalogen	109025	93706	113721	104160	126644	107262	84774	86554	69029	80124	89548	124562	88133	106021	111347	134112	112143	98882	85680	82052	76789	113354	119036	141811	133640	137653	109025	124016	155943	115472	117657	108434	134591	111025	33712	119729	180827	119760	130583	161237	107738	101277	119041	119637	116886	143232	129295	107306	109025	107400	126108	105856	126112	146645	96950	107941	124939	131964	136992	140756	109025	113522
C36:5 PC plasmalogen	1989196	1953478	1824980	1798859	2208797	2187572	2273795	1797807	2119648	1749425	2545227	2697369	2363698	1684223	1443206	2071312	1606938	1449217	1117725	1373387	1623192	2050789	1439125	2543575	2392601	2376657	1989196	1861409	2476668	2027128	1621635	1649606	1978575	1769073	1135044	2016947	2798991	2113280	2883810	2714832	1323210	1901106	1667752	1829019	1637972	2103203	1711889	2459770	1989196	1948081	1510000	1561175	1364048	2230843	1608357	1599495	2285192	2325916	2722914	2650955	1989196	1929149
C36:3 PE plasmalogen	14263215	14289698	16746330	16750242	16596999	16489653	12166516	13093033	12030518	11390060	13629563	15389145	14654432	14501093	15864034	17005804	14981709	11626237	13300161	12618192	11589915	18636574	14727248	15081409	11183317	14301000	14263215	14177375	18108193	13069527	12378949	12978528	11257350	13283466	12801994	16578824	17885823	14729939	18051002	16068006	14559403	13748639	13778281	15985221	10668864	15707208	17716486	12707155	14263215	14313348	15079128	11499509	16100679	16470187	13730508	14882858	13708114	13933701	15607646	16235979	14263215	14190020
C38:7 PC plasmalogen	1530101	1495333	1327032	1378803	1493830	1557091	1298905	1418420	942287	1610719	1259931	1561331	1341291	1559838	1226260	1409564	1497276	1648936	1135221	1307179	1598587	1385274	1556743	1457548	2134967	1986580	1530101	1480153	1426197	2199267	1775255	1382761	1792484	1601751	897835	1366720	1564157	1610052	1454940	1561847	1195707	1481700	1486575	1516004	1865960	1428363	1652722	1507311	1530101	1516919	1252737	1717623	1342083	1483833	1446836	1567381	1584236	1575120	1620075	1601038	1530101	1498207
C38:6 PC plasmalogen	2782031	2769888	2629386	2724947	3305537	3346232	2264875	2484161	1743979	2806725	2609181	3180226	2562555	3099248	2363931	3728560	2727014	2586696	1946297	2331024	2537714	2735807	2412388	2717522	3528034	3942165	2782031	2791215	2831595	3478962	2900301	2274062	3122665	2535319	1598347	3003329	3130549	2899292	3174180	3246169	2241504	2884582	2867080	3086702	3091013	2307878	2554940	2666854	2782031	2789622	2415080	2737600	2605619	2940411	2604889	2927542	3075745	2982839	3563221	3480959	2782031	2815354
C34:2 PE	755549	717090	719685	689379	653958	659128	782434	823344	645936	855642	797971	782436	769895	710180	754493	701940	799376	802525	769056	767678	828647	781939	764627	843070	827358	702739	755549	830946	797364	474534	832567	873380	873673	856427	596269	800788	845369	808192	767657	792780	763062	802118	834242	768017	801860	685515	725121	856648	755549	784604	749245	842010	810319	875252	800703	781185	797561	793435	697818	714184	755549	780746
C34:0 PE	600396	635128	566278	564190	398616	407294	792974	712383	694490	680826	632375	574339	665433	488791	566335	447000	625296	688305	620312	649379	733570	742625	767463	650721	588304	433895	600396	637883	567504	711019	617275	646398	651423	630462	668376	581907	548504	599860	472823	581321	856203	670816	574569	448614	516940	705038	574847	627726	600396	622312	582760	571983	595181	653145	559216	540571	629653	614021	449937	486885	600396	597414
C36:4 PE	4420174	4605014	4572496	4579541	4448887	4363381	4634371	4886735	3659970	5239627	4719256	4859295	4202982	4502856	3978449	4217073	4345791	4351294	3935413	4452786	4596485	4336656	4523501	4733311	5155848	4631917	4420174	4403746	4377269	6020502	4640316	4417042	4890752	4436555	3665666	4583065	4618251	4635623	4342873	4588320	4103076	4455644	4903751	4443848	4880857	4135058	3976535	4497397	4420174	4487588	4049453	4732896	4380287	4281081	4407659	4375498	4734444	4869442	4172428	4356434	4420174	4354185
C36:2 PE	10153456	10267384	11449429	11220062	10415886	10245533	10178142	10687738	9127479	10476314	10453730	10455258	10371229	9784673	10223393	9585805	10681033	10729314	10230836	10468515	11315193	11095239	10480432	10806950	9495455	8954156	10153456	10715851	10344334	6724927	10823182	10703792	10254605	11180711	10270681	9962083	10840321	11044696	10199120	10417418	10210629	9728893	10272280	9840890	9219390	9772921	10087799	10015771	10153456	9956982	10353617	9899035	10604191	10486007	10522801	9977180	10804390	11135881	9915279	10278268	10153456	9931511
C38:6 PE	10800240	10914959	10490496	10543821	9843580	9774053	10275524	10738827	7590913	11887837	9858749	10535208	9381488	10443375	9085768	9376928	10678235	11481165	9750290	10771135	11174339	9773694	11677185	10653080	12832361	12170800	10800240	10612936	10036406	13801577	11819598	11087975	12208641	11378706	8405841	10056270	10513802	11079641	9538149	10697470	9866624	10628372	11917279	10079735	13708459	10143895	9905095	11295008	10800240	10848764	10361928	12436508	11366196	10495744	11061181	11563624	11894544	11866363	9859319	10144890	10800240	11078957
C38:4 PE	16486218	16532554	16393367	16446876	14677340	14735853	17816701	17277623	15570052	17990062	16982716	16401656	15566225	14795279	15595538	14474981	16347846	17418910	15833346	16640593	17954211	16521221	16628401	17168429	16511566	14059014	16486218	16156178	15241410	19242425	16669164	17315219	16412974	16669247	16394363	15500932	15425376	16644640	14805276	16392367	17130889	16136258	16321748	15099444	15205391	16597303	14667008	16578905	16486218	16731751	16004318	16405722	16147022	15386225	16667469	15785241	17365958	17130571	15546019	16242191	16486218	16982523
C40:6 PE	25422349	25993344	25233065	25126814	20994495	20873175	26161543	26665745	21176493	27437879	23732385	22726555	23511764	23244790	22411801	19606733	25549825	27969001	25760928	25767425	27400808	23957887	28110092	24872663	25187885	22128552	25422349	24073454	22174772	18580761	25178544	26845840	27238876	27041818	23382568	22616684	23268432	24373951	21094091	24380033	26892590	25636970	26031186	22142503	27248244	25342807	24998726	27337252	25422349	25797374	26457914	26886220	27927135	24875396	26029445	26387332	27852737	27087336	21891600	22434460	25422349	26324847
C34:3 PE plasmalogen	546874	573045	668801	655980	649537	641433	523631	546095	437007	498462	589588	635939	567903	590293	571513	576723	577831	493442	525537	536311	504128	656402	598862	588254	529393	580093	546874	568487	703918	591738	532616	528493	525891	574810	445619	620661	740764	588394	621199	574704	516627	546961	573706	590313	491997	535792	598401	497155	546874	545267	546279	500405	582871	645845	496347	556953	541855	551225	563597	594468	546874	542473
C34:2 PE plasmalogen	5007665	5022207	6087291	5935171	5598651	5493068	4829182	4911410	4742802	4444170	4812872	4829955	4665402	4951670	5299136	5013901	5398052	4646285	5037245	4485678	4436271	6636016	5361080	5429351	4213068	4829231	5007665	5257370	5804445	4885272	4358907	4686415	4277280	4660199	5056427	5600319	6219690	5180562	5823058	5453249	5549524	4992849	4703487	5008885	3609981	5347263	5703044	4413350	5007665	4955411	4919213	4090158	5250025	5474777	4676889	4863091	4972466	5056261	5616696	5792235	5007665	4961549
C36:5 PE plasmalogen	2996950	3068189	3033715	2911461	3231168	3160957	3354455	3128596	2926500	2998266	3275322	3245789	2936061	2725699	2681076	2638989	2783177	2758495	2396378	2766865	2899607	2953459	2810351	3334305	3159501	2707549	2996950	2865085	3055420	4539066	2835087	2718590	2892259	2777331	2398711	3090251	3223895	3004070	3130210	3103646	2791749	2885766	2847994	2897533	2765749	3643182	3152097	3083037	2996950	3094414	2636177	2718698	2620275	3088537	2822137	2856344	3412504	3287279	3400400	3482186	2996950	3063743
C38:7 PE plasmalogen	11211080	11704189	10343935	10309579	10178474	9861855	11131008	11389495	8342434	11759796	10424027	10754821	9914051	10770333	9912938	8700137	11328141	12074460	10146802	10871449	11876592	10083986	11379003	11041610	12258985	10844763	11211080	10672531	9914045	15406539	12325808	11037595	12174340	11697967	9027840	10186210	10370116	11149805	9974506	10669405	10609543	11122852	11362346	10577759	12341284	11324983	10783764	11104611	11211080	11361673	10799965	12391283	11071597	10693314	11223484	11356828	11312018	11086505	10267808	10375995	11211080	11266218
C38:6 PE plasmalogen	11474834	11871474	11905228	11960849	13526948	13187465	10444442	11400501	8313292	11497934	11201664	12505348	10511863	12321847	10858656	12677325	11409098	10674816	9609496	10686597	10715520	11261806	10968320	11709137	12160757	13017173	11474834	11035815	11890007	13193936	11626299	10368024	11603530	10975717	8358315	12714803	12804130	11956737	12663012	12126056	10272929	11429558	11858692	12476774	11906781	10515060	10826970	10993106	11474834	11532124	10898742	11570007	11335149	11865679	10826910	11730711	12419958	12268877	13122107	13419976	11474834	11544180
C38:5 PE plasmalogen	13753466	14074585	13424837	13520976	13214206	12921143	14969562	14776475	14042921	14477718	14116473	13830407	13254331	12691115	13741750	12572296	13718810	14176896	13114421	13588085	14807905	14244874	13369515	14668701	13252227	11632956	13753466	13226209	12889999	12175298	13907534	13891751	13416946	13950871	13771170	13563316	13471345	13976580	13467211	13949504	13944786	13755849	12938355	13163957	11949646	13845551	12787641	13668109	13753466	13942109	13460876	12839433	13203844	13203558	13799463	13171676	14181084	13865690	14243644	14491063	13753466	13941137
C40:7 PE plasmalogen	32406318	32038035	29844185	31344650	27973730	27506388	31712280	33045645	26146048	32744649	29425757	29107256	30857134	29235609	31147203	29524390	32680312	35659470	32615401	32818165	36068110	33305652	35308099	33263248	30988515	28841716	32406318	31994896	30527490	26363147	34490792	34133213	33937888	36243443	30963690	30670198	31552665	33057257	29271848	31357934	32960522	32357511	31275418	29850126	31339643	31159198	31653404	33027087	32406318	32590160	33169661	33713023	34440797	31153891	31827949	32688595	32661207	31662622	29911150	29511109	32406318	32477021
C14:0 SM	77121	86164	113538	140119	50680	79332	63715	96686	18355	39109	54060	185655	58799	56251	87287	120176	123866	134344	30234	60864	118099	156405	108203	119384	69487	194467	77121	82720	109271	6363	136343	7489	78971	102988	10152	96066	188425	154066	235468	194239	157759	139975	146012	69947	94940	111440	33419	84058	77121	93980	108450	37480	133697	110978	106853	97208	73519	90030	110459	122584	77121	76912
C16:1 SM	396287	413757	411111	402435	451678	455806	426974	429657	267680	453718	401481	653708	380657	368640	199393	594560	425464	484388	246672	339463	472068	527981	364770	526987	499587	583812	396287	413330	489619	223597	504405	232222	493147	431022	172966	385435	525303	471230	538056	564152	317236	431777	430956	352008	420819	339113	241180	407583	396287	381904	313243	316553	335543	383477	300751	418148	547257	523136	615931	640609	396287	401706
C16:0 SM	2123040	2173726	1930034	1878208	1328590	1426230	2680214	2553104	3014283	2827531	2526035	2202663	1871186	1488587	1277381	1998306	2292302	3155544	1955953	2278244	3219974	2679523	2068349	2493892	2169414	1747453	2123040	2223025	1825162	875311	2412432	1851467	2724416	2115124	2049962	1730124	2279027	2447839	1821196	2483375	2215907	2434793	1738425	1342832	1614807	1957305	1375773	2245070	2123040	2105986	1722785	1610517	1661110	1632663	1769428	1723257	2384755	2346157	2113743	2189077	2123040	2134938
C18:1 SM	17586091	19154130	18825473	20049904	13982510	14708374	19799929	22054353	12882723	24844256	17887545	18248554	15565098	14622724	15684130	11146428	18641741	25048053	15897778	17784523	21431876	17538120	20173521	17701810	21085242	13932991	17586091	17869943	15544259	14577765	22881557	20075497	22759016	19288860	14329449	14168666	16538768	19921863	13856722	18684882	18815327	19810133	18710294	14627183	17528028	15444027	14058267	18211326	17586091	18340273	16548972	19558458	16080361	15907138	17402506	17468850	20174905	20286113	16203339	15399855	17586091	17671517
C18:0 SM	16017928	16568347	13434890	14122545	6830752	7305258	16752307	20541667	21636241	20220142	14487236	10090688	11322078	7900670	13244833	6816817	19286673	30519940	18919137	18307032	26582681	15063301	17240148	15406621	15498737	10281110	16017928	16932939	11862593	9797719	21787773	21630306	20605162	18660811	24250551	9695036	15410224	19514530	10626583	15291998	18203401	16864134	14214642	9694459	13068355	17714096	12466675	18003775	16017928	17169079	13907363	15962862	12386721	10993434	15126571	12179206	14472899	14962578	10787506	10701265	16017928	16082998
C20:0 SM	469931	403869	395400	381622	212147	214928	308465	449429	560441	425669	324223	254419	274580	243142	350237	329242	629004	818231	534930	478444	752639	547143	478883	494448	414344	449591	469931	481403	471106	283635	632000	644413	633520	588237	604062	368911	625165	682525	416525	512694	525465	467725	425029	270480	409764	652343	440197	561517	469931	499007	454070	463358	420679	356115	410607	351559	418472	443212	388320	392328	469931	460693
sphingosine	1028193	1062661	998875	1011371	876281	844328	937339	928535	627079	1067781	839700	818156	745690	829819	1169964	1176063	1248382	1345077	1137168	1349384	1332463	1107525	1290742	1148274	1372525	1054294	1028193	1071714	982605	1568221	1143717	1043222	1157874	955196	700021	964274	922338	986316	895765	958976	1036883	1019772	984721	792355	1046131	883550	818102	1007383	1028193	1037918	988971	1024255	947153	915900	1548405	1070221	1129296	1205695	969654	981081	1028193	956732
phytosphingosine	37930	41525	20161	20978	11333	12407	51272	44586	45643	45711	44798	30101	32502	28182	51840	31882	50258	61018	59272	59509	63279	43693	45202	47569	41899	23168	37930	38461	32516	23600	36804	44705	44299	37213	34421	29392	36809	38366	29311	37395	43718	40245	29897	21705	28387	38664	26974	45003	37930	38645	37005	30543	31529	26656	34670	24964	21333	21482	14213	16434	37930	34408
sphinganine	97727	102099	79394	85858	66104	65020	113702	88376	84674	101714	86327	72765	78500	72693	119338	143102	123289	117696	129344	140715	135591	100325	100400	98069	101579	98264	97727	98298	77886	107080	92955	102227	100436	78533	87065	82536	86954	85940	73458	85178	95674	98935	74343	68751	86214	83429	73692	97975	97727	100134	89077	75925	75731	102686	163589	86522	98162	101720	78625	85716	97727	90742
C16:0 Ceramide (d18:1)	26793	32160	34734	26514	18939	16021	43186	47219	32545	30678	26210	32417	27886	1998	10819	10873	44630	30410	26714	39500	40171	35033	34500	39512	16137	17852	26793	27769	17775	11608	34558	40157	16833	10451	51914	5016	31744	35418	30502	40470	10239	41718	34291	25111	15470	38518	27933	43901	26793	27778	32279	25836	23782	18120	44099	30908	39900	45015	36130	37009	26793	50070
C24:1 ceramide (d18:1)	232147	210562	283907	250475	167192	172774	246371	296253	238725	199200	191360	215265	266606	41651	133666	78468	266070	256451	194959	156950	198868	289542	164906	237078	74161	161525	232147	216366	190523	191664	213083	238278	149832	173875	279058	81513	389523	322336	243833	203402	187222	158786	205594	204173	144044	334493	309108	263996	232147	252383	264881	204437	247642	179264	244461	237388	215028	183085	221815	191197	232147	249879
C34:1 DAG	210405	198700	33658	37167	50029	45562	23305	21788	419525	747598	325164	26363	161445	666184	38437	29027	27970	465488	562934	37363	470840	447508	33926	48372	35670	37602	210405	216146	16906	44280	35079	20974	552974	138360	22375	913717	43190	373767	404703	28648	428037	31173	319500	44317	196411	21893	14251	33315	210405	199840	29355	35523	345630	325864	67038	51871	66237	56127	57071	45096	210405	203105
cAMP	419533	417658	212939	222105	196823	166865	250200	422832	127511	320451	318836	454331	207882	398111	158746	275350	406099	448878	230364	245386	370623	355977	474862	389639	736327	978084	419533	424387	390606	282218	315918	305481	481922	495046	58705	327225	432172	480627	497385	559440	357399	507254	528553	544744	809317	331297	461197	548381	419533	432347	507092	588663	588867	536643	89917	626918	356616	374421	237604	201765	419533	429036
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	formula	mz	neutral_mass	refmet_name	rt
phenylalanine-d8	C9H3D8NO2	174.1353	173.1292	phenylalanine-d8 [iSTD]	6.7
valine-d8	C5H3D8NO2	126.1365	125.1292	valine-d8 [iSTD]	7.42
1-methyladenosine	C11H15N5O4	282.1188	281.1124	1-Methyladenosine	7.66
1-methylhistamine	C6H11N3	126.1026	125.0953	1-Methylhistamine	9.57
1-methylnicotinamide	C7H9N2O	137.0705	137.0715	1-Methyl nicotinamide	8.21
21-deoxycortisol	C21H30O4	347.2203	346.2144	21-Deoxycortisol	2.01
2'-deoxyadenosine	C10H13N5O3	252.1085	251.1018	Deoxyadenosine	5.19
2'-deoxycytidine	C9H13N3O4	228.0965	227.0906	Deoxycytidine	5.98
3-methoxytyramine	C9H13NO2	168.1008	167.0946	3-Methoxytyramine	6.32
3-methylhistidine	C7H11N3O2	170.0914	169.0851	3-Methylhistidine	9.81
4-guanidinobutanoate	C5H11N3O2	146.0918	145.0851	4-Guanidinobutanoic acid	7.24
5-hydroxytryptophol	C10H11NO2	178.085	177.079	5-Hydroxytryptophol	1.84
5-methylcytidine	C10H15N3O5	258.1076	257.1012	5-Methylcytidine	6
5-methylcytosine	C5H7N3O	126.0661	125.0589	5-Methylcytosine	6.01
7-aminomethyl-7-carbaguanine	C7H9N5O	180.0868	179.0807	7-Aminomethyl-7-carbaguanine	7.43
7-methylguanine	C6H7N5O	166.0713	165.0651	7-Methylguanine	5.75
acetylcholine	C7H16NO2	146.117	146.1181	Acetylcholine	7.72
acisoga	C9H16N2O2	185.127	184.121178	Acisoga	5.61
adenosine	C10H13N5O4	268.1033	267.0968	Adenosine	5.02
ADMA	C8H18N4O2	203.1491	202.143	Dimethylarginine	9.72
agmatine	C5H14N4	131.129	130.1218	Agmatine	9.1
ala-ala	C6H12N2O3	161.0912	160.084793	Ala-Ala	8.05
alanine	C3H7NO2	90.055	89.0477	Alanine	7.8
allantoin	C4H6N4O3	159.0504	158.044	Allantoin	3.63
alloisoleucine	C6H13NO2	132.1017	131.0946	Alloisoleucine	8.16
alpha-glycerophosphocholine	C8H20NO6P	258.1093	257.1028	sn-Glycero-3-phosphocholine	10.44
anserine	C10H16N4O3	241.128	240.1222	Anserine	10.48
arachidoyl ethanolamide	C22H45NO2	356.3509	355.345	Eicosanoyl-EA	1.98
arginine	C6H14N4O2	175.1178	174.1117	Arginine	9.12
argininosuccinate	C10H18N4O6	291.1292	290.1226	Argininosuccinic acid	9.34
asparagine	C4H8N2O3	133.0606	132.0535	Asparagine	7.9
aspartate	C4H7NO4	134.0445	133.0375	Aspartic acid	7.87
beta-alanine	C3H7NO2	90.055	89.0477	beta-Alanine	8.01
beta-guanidinopropionate	C4H9N3O2	132.0766	131.0695	3-Guanidinopropanoic acid	7.48
betaine	C5H11NO2	118.0864	117.079	Betaine	8.97
biliverdin	C33H34N4O6	583.253	582.2478	Biliverdin	1.96
biopterin	C9H11N5O3	238.0923	237.0862	Biopterin	5.18
biotin	C10H16N2O3S	245.095	244.0882	Biotin	3.87
butyrobetaine	C7H15NO2	146.1169	145.1103	3-Dehydroxycarnitine	8.78
N-acetylgalactosamine	C8H15NO6	222.0959	221.0899	N-Acetyl-D-galactosamine	5.54
carnitine	C7H15NO3	162.1116	161.1052	Carnitine	8.84
C2 carnitine	C9H17NO4	204.1216	203.1158	CAR(2:0)	8.69
C3 carnitine	C10H19NO4	218.1373	217.1314	CAR(3:0)	8.32
C3-DC carnitine	C10H17NO6	248.1121	247.1056	CAR(DC3:0)	9.51
C3-DC-CH3 carnitine	C11H19NO6	262.1278	261.1212	CAR(DC3:0(2Me))	8.59
C4 carnitine	C11H21NO4	232.1531	231.1471	CAR(4:0)	7.99
C4-OH carnitine	C11H21NO5	248.1483	247.142	CAR(4:0(OH))	8.83
C5 carnitine	C12H23NO4	246.169	245.1627	CAR(5:0)	7.76
C5:1 carnitine	C12H21NO4	244.1533	243.1471	CAR(5:1)	7.86
C6 carnitine	C13H25NO4	260.1849	259.1784	CAR(6:0)	7.52
C7 carnitine	C14H27NO4	274.2006	273.194	CAR(7:0)	7.4
C8 carnitine	C15H29NO4	288.216	287.2097	CAR(8:0)	7.31
C10 carnitine	C17H33NO4	316.247	315.241	CAR(10:0)	7.08
C12 carnitine	C19H37NO4	344.2781	343.2723	CAR(12:0)	6.89
C12:1 carnitine	C19H35NO4	342.2625	341.2566	CAR(12:1)	6.91
C14 carnitine	C21H41NO4	372.3093	371.3036	CAR(14:0)	6.73
C14:1 carnitine	C21H39NO4	370.2937	369.2879	CAR(14:1)	6.73
C14:2 carnitine	C21H37NO4	368.278	367.2723	CAR(14:2)	6.8
C16 carnitine	C23H45NO4	400.3405	399.3349	CAR(16:0)	6.63
C16-OH carnitine	C23H45NO5	416.3353	415.3298	CAR(16:0(OH))	7.06
C18 carnitine	C25H49NO4	428.372	427.3662	CAR(18:0)	6.5
C18:1 carnitine	C25H47NO4	426.3562	425.3505	CAR(18:1)	6.52
C18:1-OH carnitine	C25H47NO5	442.3514	441.3454	CAR(18:1(OH))	6.97
C18:2 carnitine	C25H45NO4	424.3403	423.3349	CAR(18:2)	6.59
C20 carnitine	C27H53NO4	456.4029	455.3975	CAR(20:0)	6.39
C20:4 carnitine	C31H54NO4	448.3405	447.3349	CAR(20:4)	6.48
cadaverine	C5H14N2	103.1231	102.1157	Cadaverine	9.29
C-glycosyltryptophan	C17H22N2O7	367.1486	366.1427	C-Glycosyltryptophan	7.09
choline	C5H14NO	104.1069	104.1075	Choline	8.25
citrulline	C6H13N3O3	176.1018	175.0957	Citrulline	8.35
cotinine N-oxide	C10H12N2O2	193.0958	192.0899	Cotinine N-oxide	6.68
creatine	C4H9N3O2	132.0765	131.0695	Creatine	8.32
creatinine	C4H7N3O	114.0663	113.0589	Creatinine	6.45
cyclohexylamine	C6H13N	100.112	99.1048	Cyclohexylamine	6.38
cystine	C6H12N2O4S2	241.0301	240.023848	Cystine	9.06
cytidine	C9H13N3O5	244.0918	243.0855	Cytidine	5.85
ectoine	C6H10N2O2	143.081	142.0742	Ectoine	8.92
GABA	C4H9NO2	104.0706	103.0633	gamma-Aminobutyric acid	7.57
glutamate	C5H9NO4	148.0598	147.0532	Glutamic acid	7.65
glutamine	C5H10N2O3	147.0758	146.0691	Glutamine	8.03
glutathione reduced	C10H17N3O6S	308.09	307.0838	Glutathione	7.9
glycine	C2H5NO2	76.0392	75.032	Glycine	7.93
guanidinoacetate	C3H7N3O2	118.0612	117.0538	Guanidoacetic acid	7.88
guanosine	C10H13N5O5	284.098	283.0917	Guanosine	5.27
hippurate	C9H9NO3	180.0642	179.0582	Hippuric acid	2.73
histamine	C5H9N3	112.087	111.0796	Histamine	9.16
histidine	C6H9N3O2	156.076	155.0695	Histidine	9.17
homoarginine	C7H16N4O2	189.1333	188.1273	Homoarginine	9.16
hydroxyproline	C5H9NO3	132.0654	131.0582	Hydroxyproline	7.88
hypotaurine	C2H7NO2S	110.0272	109.0198	Hypotaurine	8
imidazole propionate	C6H8N2O2	141.0654	140.058578	Imidazolepropionic acid	7.44
imidazoleacetate	C5H6N2O2	127.0502	126.0429	Imidazoleacetic acid	8.08
inosine	C10H12N4O5	269.0873	268.0808	Inosine	4.9
isoleucine	C6H13NO2	132.1018	131.0946	Isoleucine	7.08
kynurenate	C10H7NO3	190.0484	189.0426	Kynurenic acid	5.26
leucine	C6H13NO2	132.1018	131.0946	Leucine	6.95
linoleoyl ethanolamide	C20H37NO2	324.2885	323.2824	Linoleoyl-EA	1.99
lysine	C6H14N2O2	169.0937	146.1055	Lysine	9.35
methionine	C5H11NO2S	150.0576	149.0511	Methionine	7.03
methionine sulfoxide	C5H11NO3S	166.0524	165.046	Methionine sulfoxide	8.63
methyl N-methylanthranilate	C9H11NO2	166.0853	165.078979	Methyl N-methylanthranilate	1.99
methylguanidine	C2H7N3	74.0712	73.064	Methylguanidine	6.76
methylimidazoleacetate	C6H8N2O2	141.0654	140.0586	Methylimidazoleacetic acid	8.83
methylthioadenosine	C11H15N5O3S	298.0958	297.0896	5'-Methylthioadenosine	4.26
myristoleate	C14H26O2	227.1993	226.1933	Myristoleic acid	1.69
N1-acetylspermidine	C9H21N3O	188.1745	187.1685	N1-Acetylspermidine	9.77
N1-methyl-2-pyridone-5-carboxamide	C7H8N2O2	153.0652	152.0586	N1-Methyl-2-pyridone-5-carboxamide	4.32
N2,N2-dimethylguanosine	C12H17N5O5	312.1292	311.12297	N2,N2-Dimethylguanosine	5.35
N4-acetylcytidine	C11H15N3O6	286.1021	285.0961	N4-Acetylcytidine	4.31
N6,N6,N6-trimethyllysine	C9H20N2O2	189.1584	188.1525	N-6-Trimethyllysine	11.2
N6,N6-dimethyllysine	C8H18N2O2	175.1429	174.136828	N(6),N(6)-Dimethyl-lysine	10.22
N6-acetyllysine	C8H16N2O3	189.122	188.1161	N6-Acetyllysine	8.38
N6-methyllysine	C7H16N2O2	161.1276	160.1212	N(6)-Methyllysine	9.98
N-acetylalanine	C5H9NO3	132.0655	131.0582	N-Acetylalanine	3.55
N-acetylaspartate	C6H9NO5	176.0542	175.0481	N-Acetylaspartic acid	4.6
N-acetylglutamine	C7H12N2O4	189.0856	188.0797	N-Acetylglutamine	7.1
N-acetylhistidine	C8H11N3O3	198.0856	197.08	N-Acetylhistidine	8.47
N-acetylleucine	C8H15NO3	174.1114	173.1052	N-Acetylleucine	2.89
N-acetylmethionine	C7H13NO3S	192.0676	191.0616	N-Acetylmethionine	3.62
N-acetylornithine	C7H14N2O3	175.1066	174.1004	N-Acetylornithine	8.4
N-acetylphenylalanine	C11H13NO3	208.0957	207.0895	N-Acetylphenylalanine	3.3
N-acetylputrescine	C6H14N2O	131.1178	130.1106	N-Acetylputrescine	7.89
N-alpha-acetylarginine	C8H16N4O3	217.1282	216.1222	N-Acetylarginine	8.17
N-carbamoyl-beta-alanine	C4H8N2O3	133.0606	132.0535	Ureidopropionic acid	4.16
niacinamide	C6H6N2O	123.0554	122.048	Niacinamide	3.75
N-lauroylglycine	C14H27NO3	258.2057	257.199094	N-Lauroylglycine	2.4
NMMA	C7H16N4O2	189.1333	188.1273	Targinine	9.39
oleoyl glycine	C20H37NO3	340.2832	339.2773	N-Oleoyl glycine	1.84
ornithine	C5H12N2O2	133.097	132.0899	Ornithine	9.25
pantothenate	C9H17NO5	220.1166	219.1107	Pantothenic acid	3.04
pantothenol	C9H19NO4	206.1374	205.1314	Pantothenol	3.82
phenylalanine	C9H11NO2	166.0854	165.079	Phenylalanine	6.69
phosphocholine	C5H14NO4P	184.0721	183.066	Choline phosphate	10.9
pipecolate	C6H11NO2	130.0861	129.079	Pipecolic acid	7.97
pro-gly	C7H12N2O3	173.0911	172.084793	Pro-Gly	8.49
proline	C5H9NO2	116.0708	115.0633	Proline	8.1
proline-betaine	C7H13NO2	144.1014	143.0946	Proline betaine	9.22
pseudouridine	C9H12N2O6	245.076	244.0695	Pseudouridine	4.15
putrescine	C4H12N2	89.1073	88.1	Putrescine	9.33
pyridoxamine	C8H12N2O2	169.0961	168.0899	Pyridoxamine	9.03
S-adenosylhomocysteine	C14H20N6O5S	385.1272	384.1216	S-Adenosylhomocysteine	8.12
S-adenosylmethionine	C15H23N6O5S	399.1431	399.1451	S-Adenosylmethionine	10.1
SDMA	C8H18N4O2	203.149	202.143	Symmetric dimethyl-arginine	9.61
serine	C3H7NO3	106.05	105.0426	Serine	7.67
serotonin	C10H12N2O	177.1011	176.095	Serotonin	6.23
S-methyl-L-cysteine-S-oxide	C4H9NO3S	152.0379	151.030316	S-Methylcysteine S-oxide	8.58
taurine	C2H7NO3S	126.022	125.0147	Taurine	6.13
thiamine	C12H17N4OS	265.1111	265.1123	Thiamine	9.65
threonine	C4H9NO3	120.0657	119.0582	Threonine	7.6
trigonelline	C7H7NO2	138.0546	137.0477	Trigonelline	8.88
trimethylamine-N-oxide	C3H9NO	76.0756	75.0684	Trimethylamine N-oxide	8.12
trimethylbenzene	C9H12	121.1014	120.0939	Trimethylbenzene	1.75
tryptophan	C11H12N2O2	205.0958	204.0899	Tryptophan	6.48
tyrosine	C9H11NO3	182.08	181.0739	Tyrosine	6.8
urocanate	C6H6N2O2	139.0498	138.0429	Urocanic acid	4.52
valine	C5H11NO2	118.0864	117.079	Valine	7.4
warfarin	C19H16O4	309.1112	308.1049	Warfarin	1.71
xanthine	C5H4N4O2	153.04	152.0334	Xanthine	3.76
xanthosine	C10H12N4O6	285.0824	284.0757	Xanthosine	4.33
C14:0 LPC	C22H46NO7P	468.3078	467.3012	LPC(14:0)	7.82
C16:1 LPC	C24H48NO7P	494.323	493.3168	LPC(16:1)	7.75
C16:0 LPC	C24H50NO7P	496.3387	495.3325	LPC(0:0/16:0)	7.69
C18:3 LPC	C26H48NO7P	518.3206	517.3168	LPC(18:3)	7.7
C18:2 LPC	C26H50NO7P	520.3394	519.3325	LPC(0:0/18:2)	7.68
C18:1 LPC	C26H52NO7P	522.3546	521.3481	LPC(18:1)	7.62
C18:0 LPC	C26H54NO7P	524.3704	523.3638	LPC(18:0)	7.56
C20:4 LPC	C28H50NO7P	544.3391	543.3325	LPC(20:4)	7.47
C20:3 LPC	C28H52NO7P	546.3517	545.3481	LPC(20:3)	7.54
C20:1 LPC	C28H56NO7P	550.3863	549.3794	LPC(20:1)	7.5
C22:6 LPC	C30H50NO7P	568.3376	567.3325	LPC(22:6)	7.43
C22:4 LPC	C30H54NO7P	572.3683	571.3638	LPC(22:4)	7.4
C24:0 LPC	C32H66NO7P	608.463	607.4577	LPC(24:0)	7.25
C16:1 LPC plasmalogen	C24H50NO6P	480.3435	479.3376	LPC(P-16:0)/LPC(O-16:1)	7.5
C18:1 LPC plasmalogen A	C26H54NO6P	508.3751	507.3689	LPC(P-18:0)/LPC(O-18:1)_hp_a	7.73
C18:1 LPC plasmalogen B	C26H54NO6P	508.3753	507.3689	LPC(P-18:0)/LPC(O-18:1)_hp_b	7.42
C16:0 LPE	C21H44NO7P	454.2915	453.2855	LPE(16:0)	6.27
C18:3 LPE	C23H42NO7P	476.274	475.2699	LPE(18:3)	6.27
C18:1 LPE	C23H46NO7P	480.3072	479.3012	LPE(18:1)	6.22
C18:0 LPE	C23H48NO7P	482.3231	481.3168	LPE(18:0)	6.2
C20:4 LPE	C25H44NO7P	502.2917	501.2855	LPE(20:4)	6.12
C20:0 LPE	C25H52NO7P	510.3539	509.3481	LPE(20:0)	7.63
C22:6 LPE	C27H44NO7P	526.2921	525.2855	LPE(22:6)	6.1
C30:0 PC	C38H76NO8P	706.5331	705.5309	PC(30:0)	6.64
C32:2 PC	C40H76NO8P	730.534	729.5309	PC(32:2)	6.61
C34:3 PC	C42H78NO8P	756.5442	755.5465	PC(34:3)	6.64
C36:2 PC	C44H84NO8P	786.5945	785.5935	PC(36:2)	6.51
C34:3 PC plasmalogen	C42H80NO7P	742.5705	741.5672	PC(P-34:2)/PC(O-34:3)	6.5
C36:5 PC plasmalogen	C44H80NO7P	766.5675	765.5672	PC(P-36:4)/PC(O-36:5)	6.42
C36:3 PE plasmalogen	C41H78NO7P	728.5542	727.5516	PE(P-36:2)/PE(O-36:3)	5.41
C38:7 PC plasmalogen	C46H80NO7P	790.5684	789.5672	PC(P-38:6)/PC(O-38:7)	6.39
C38:6 PC plasmalogen	C46H82NO7P	792.5836	791.5829	PC(P-38:5)/PC(O-38:6)	6.38
C34:2 PE	C39H74NO8P	716.5178	715.5152	PE(34:2)	5.48
C34:0 PE	C39H78NO8P	720.549	719.5465	PE(34:0)	6.63
C36:4 PE	C41H74NO8P	740.5181	739.5152	PE(36:4)	5.42
C36:2 PE	C41H78NO8P	744.5495	743.5465	PE(36:2)	5.45
C38:6 PE	C43H74NO8P	764.5158	763.5152	PE(38:6)	5.4
C38:4 PE	C43H78NO8P	768.5469	767.5465	PE(38:4)	5.39
C40:6 PE	C45H78NO8P	792.5472	791.5465	PE(40:6)	5.37
C34:3 PE plasmalogen	C39H74NO7P	700.5224	699.5203	PE(P-34:2)/PE(O-34:3)	5.44
C34:2 PE plasmalogen	C39H76NO7P	702.5381	701.5359	PE(P-34:1)/PE(O-34:2)	5.44
C36:5 PE plasmalogen	C41H74NO7P	724.5228	723.5203	PE(P-36:4)/PE(O-36:5)	5.37
C38:7 PE plasmalogen	C43H74NO7P	748.5208	747.5203	PE(P-38:6)/PE(O-38:7)	5.35
C38:6 PE plasmalogen	C43H76NO7P	750.5359	749.5359	PE(P-38:5)/PE(O-38:6)	5.34
C38:5 PE plasmalogen	C43H78NO7P	752.5516	751.5516	PE(P-38:4)/PE(O-38:5)	5.35
C40:7 PE plasmalogen	C45H78NO7P	776.5519	775.5516	PE(P-40:6)/PE(O-40:7)	5.32
C14:0 SM	C37H75N2O6P	675.538	674.5363	SM(d18:1/14:0)	7.21
C16:1 SM	C39H77N2O6P	701.554	700.5519	SM(d18:1/16:1)	7.13
C16:0 SM	C39H79N2O6P	703.5698	702.5676	SM(d18:1/16:0)	7.11
C18:1 SM	C41H81N2O6P	729.5859	728.5832	SM(d18:1/18:1)	7.06
C18:0 SM	C41H83N2O6P	731.6008	730.5989	SM(d18:1/18:0)	7.05
C20:0 SM	C43H87N2O6P	759.6297	758.6302	SM(d18:1/20:0)	6.98
sphingosine	C18H37NO2	300.2886	299.2824	Sphingosine	5.71
phytosphingosine	C18H39NO3	318.299	317.293	Phytosphingosine	5.83
sphinganine	C18H39NO2	302.3042	301.2981	Sphinganine	5.74
C16:0 Ceramide (d18:1)	C34H67NO3	538.519	537.5121	Cer(d18:1/16:0)	1.86
C24:1 ceramide (d18:1)	C42H83NO3	648.6247	649.6373	Cer(d18:0/24:1)	1.81
C34:1 DAG	C37H70O5	612.5521	594.5223	DG(34:1)	1.59
cAMP	C10H12N5O6P	330.0587	329.0525	3',5' cyclic AMP	6.98
METABOLITES_END
#END