#METABOLOMICS WORKBENCH efahy_20230425_000111 DATATRACK_ID:4009 STUDY_ID:ST002695 ANALYSIS_ID:AN004368 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 Vena Cava
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:- | Tissue:-	raw_file=0050m_MoTrPAC_PASS1B_HP-PREFA01.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFB01	Group:QC-Pooled | Timepoint:0 hour | Sex:- | Tissue:-	raw_file=0050n_MoTrPAC_PASS1B_HP-PREFB01.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_Sed01	Group:QC-Reference | Timepoint:0 hour | Sex:- | Tissue:-	raw_file=0050o_MoTrPAC_PASS1B_HP-Sed01-AOR.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_Sed02	Group:QC-Reference | Timepoint:0 hour | Sex:- | Tissue:-	raw_file=0050p_MoTrPAC_PASS1B_HP-Sed02-AOR.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_IPE01	Group:QC-Reference | Timepoint:0 hour | Sex:- | Tissue:-	raw_file=0050q_MoTrPAC_PASS1B_HP-IPE01-AOR.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_IPE02	Group:QC-Reference | Timepoint:0 hour | Sex:- | Tissue:-	raw_file=0050r_MoTrPAC_PASS1B_HP-IPE02-AOR.raw
SUBJECT_SAMPLE_FACTORS           	BC49E4EF-E2FE-4269-BAF0-461F768BD95D	90217016503	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male | Tissue:Rat Vena Cava Powder	raw_file=0051_MoTrPAC_PASS1B_HP-90217016503-AOR.raw
SUBJECT_SAMPLE_FACTORS           	0BD282C7-7832-4581-9089-08A32D557034	90218016503	Group:Training | Timepoint:8 weeks of training or control time | Sex:Male | Tissue:Rat Vena Cava Powder	raw_file=0052_MoTrPAC_PASS1B_HP-90218016503-AOR.raw
SUBJECT_SAMPLE_FACTORS           	955498F4-70A0-4D50-A2BA-619A8FED8FEF	90222016503	Group:Training | Timepoint:8 weeks of training or control time | Sex:Male | Tissue:Rat Vena Cava Powder	raw_file=0053_MoTrPAC_PASS1B_HP-90222016503-AOR.raw
SUBJECT_SAMPLE_FACTORS           	CFE06932-9314-4BCC-B2D9-73883D5FCDFB	90223016503	Group:Training | Timepoint:8 weeks of training or control time | Sex:Male | Tissue:Rat Vena Cava Powder	raw_file=0054_MoTrPAC_PASS1B_HP-90223016503-AOR.raw
SUBJECT_SAMPLE_FACTORS           	3719CB62-B551-49BE-94A0-E51DFE13D30D	90225016503	Group:Training | Timepoint:8 weeks of training or control time | Sex:Male | Tissue:Rat Vena Cava Powder	raw_file=0055_MoTrPAC_PASS1B_HP-90225016503-AOR.raw
SUBJECT_SAMPLE_FACTORS           	F65955CE-E49F-48C7-B861-02A2FDF6F9B8	90227016503	Group:Training | Timepoint:8 weeks of training or control time | Sex:Male | Tissue:Rat Vena Cava Powder	raw_file=0056_MoTrPAC_PASS1B_HP-90227016503-AOR.raw
SUBJECT_SAMPLE_FACTORS           	0559B193-BED3-4170-B045-10A2B6441CB6	90229016503	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male | Tissue:Rat Vena Cava Powder	raw_file=0057_MoTrPAC_PASS1B_HP-90229016503-AOR.raw
SUBJECT_SAMPLE_FACTORS           	F0D83B29-8EFA-4CDE-B1AA-2358AC220ECF	90237016503	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male | Tissue:Rat Vena Cava Powder	raw_file=0058_MoTrPAC_PASS1B_HP-90237016503-AOR.raw
SUBJECT_SAMPLE_FACTORS           	FCE9ABE6-B60B-4934-BAE5-56AF8B11ECEC	90239016503	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male | Tissue:Rat Vena Cava Powder	raw_file=0059_MoTrPAC_PASS1B_HP-90239016503-AOR.raw
SUBJECT_SAMPLE_FACTORS           	69FD4884-786D-4F2A-97B1-6174FBD25D60	90248016503	Group:Control | Timepoint:8 weeks of training or control time | Sex:Female | Tissue:Rat Vena Cava Powder	raw_file=0060_MoTrPAC_PASS1B_HP-90248016503-AOR.raw
SUBJECT_SAMPLE_FACTORS           	0D5071F5-D166-4CF1-BE8B-EB4DF6E04C0E	90251016503	Group:Training | Timepoint:8 weeks of training or control time | Sex:Female | Tissue:Rat Vena Cava Powder	raw_file=0061_MoTrPAC_PASS1B_HP-90251016503-AOR.raw
SUBJECT_SAMPLE_FACTORS           	07AF7369-F082-4CA7-99D5-D973F4A162C9	90252016503	Group:Control | Timepoint:8 weeks of training or control time | Sex:Female | Tissue:Rat Vena Cava Powder	raw_file=0062_MoTrPAC_PASS1B_HP-90252016503-AOR.raw
SUBJECT_SAMPLE_FACTORS           	2479BEE5-2A38-4D09-B15B-B1715F561A9F	90254016503	Group:Training | Timepoint:8 weeks of training or control time | Sex:Female | Tissue:Rat Vena Cava Powder	raw_file=0063_MoTrPAC_PASS1B_HP-90254016503-AOR.raw
SUBJECT_SAMPLE_FACTORS           	04C84D7E-FC8C-422F-AE4B-CAFADB63407B	90259016503	Group:Training | Timepoint:8 weeks of training or control time | Sex:Female | Tissue:Rat Vena Cava Powder	raw_file=0064_MoTrPAC_PASS1B_HP-90259016503-AOR.raw
SUBJECT_SAMPLE_FACTORS           	F9BEE1FA-E2DB-4BE4-A79C-99D585D6FD17	90265016503	Group:Control | Timepoint:8 weeks of training or control time | Sex:Female | Tissue:Rat Vena Cava Powder	raw_file=0065_MoTrPAC_PASS1B_HP-90265016503-AOR.raw
SUBJECT_SAMPLE_FACTORS           	A77AC89A-1D9E-4516-9DA4-2BE99C8126EF	90266016503	Group:Control | Timepoint:8 weeks of training or control time | Sex:Female | Tissue:Rat Vena Cava Powder	raw_file=0066_MoTrPAC_PASS1B_HP-90266016503-AOR.raw
SUBJECT_SAMPLE_FACTORS           	2B969165-1A52-43AA-8FD9-39AFA62F094F	90267016503	Group:Training | Timepoint:8 weeks of training or control time | Sex:Female | Tissue:Rat Vena Cava Powder	raw_file=0067_MoTrPAC_PASS1B_HP-90267016503-AOR.raw
SUBJECT_SAMPLE_FACTORS           	22D700B9-EDD0-4BC8-8155-EB9C39417F81	90280016503	Group:Training | Timepoint:4 weeks of training | Sex:Male | Tissue:Rat Vena Cava Powder	raw_file=0068_MoTrPAC_PASS1B_HP-90280016503-AOR.raw
SUBJECT_SAMPLE_FACTORS           	1CA4210C-3CE6-4A5A-996B-673EBDEB3B81	90281016503	Group:Training | Timepoint:4 weeks of training | Sex:Male | Tissue:Rat Vena Cava Powder	raw_file=0069_MoTrPAC_PASS1B_HP-90281016503-AOR.raw
SUBJECT_SAMPLE_FACTORS           	9F3E1040-D409-421E-B635-2572DC20ED89	90283016503	Group:Training | Timepoint:4 weeks of training | Sex:Male | Tissue:Rat Vena Cava Powder	raw_file=0070_MoTrPAC_PASS1B_HP-90283016503-AOR.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFA02	Group:QC-DriftCorrection | Timepoint:0 hour | Sex:- | Tissue:-	raw_file=0070a_MoTrPAC_PASS1B_HP-PREFA02.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFB02	Group:QC-Pooled | Timepoint:0 hour | Sex:- | Tissue:-	raw_file=0070b_MoTrPAC_PASS1B_HP-PREFB02.raw
SUBJECT_SAMPLE_FACTORS           	569A9229-04E8-414A-A195-FE9E8F1B66AB	90289016503	Group:Training | Timepoint:4 weeks of training | Sex:Male | Tissue:Rat Vena Cava Powder	raw_file=0071_MoTrPAC_PASS1B_HP-90289016503-AOR.raw
SUBJECT_SAMPLE_FACTORS           	E4271AF1-899A-4A65-9D8D-BF18CEE3F1CF	90292016503	Group:Training | Timepoint:4 weeks of training | Sex:Male | Tissue:Rat Vena Cava Powder	raw_file=0072_MoTrPAC_PASS1B_HP-90292016503-AOR.raw
SUBJECT_SAMPLE_FACTORS           	2E37478F-525F-4E5E-A882-EE75FD0CFB29	90406016503	Group:Training | Timepoint:4 weeks of training | Sex:Female | Tissue:Rat Vena Cava Powder	raw_file=0073_MoTrPAC_PASS1B_HP-90406016503-AOR.raw
SUBJECT_SAMPLE_FACTORS           	A9CE3E3D-31A0-4443-8A7F-8FD831D79248	90410016503	Group:Training | Timepoint:4 weeks of training | Sex:Female | Tissue:Rat Vena Cava Powder	raw_file=0074_MoTrPAC_PASS1B_HP-90410016503-AOR.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFA03	Group:QC-DriftCorrection | Timepoint:0 hour | Sex:- | Tissue:-	raw_file=0090a_MoTrPAC_PASS1B_HP-PREFA03.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFB03	Group:QC-Pooled | Timepoint:0 hour | Sex:- | Tissue:-	raw_file=0090b_MoTrPAC_PASS1B_HP-PREFB03.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_Sed03	Group:QC-Reference | Timepoint:0 hour | Sex:- | Tissue:-	raw_file=0092a_MoTrPAC_PASS1B_HP-Sed03-AOR.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_Sed04	Group:QC-Reference | Timepoint:0 hour | Sex:- | Tissue:-	raw_file=0092b_MoTrPAC_PASS1B_HP-Sed04-AOR.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_IPE03	Group:QC-Reference | Timepoint:0 hour | Sex:- | Tissue:-	raw_file=0092c_MoTrPAC_PASS1B_HP-IPE03-AOR.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_IPE04	Group:QC-Reference | Timepoint:0 hour | Sex:- | Tissue:-	raw_file=0092d_MoTrPAC_PASS1B_HP-IPE04-AOR.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFA04	Group:QC-DriftCorrection | Timepoint:0 hour | Sex:- | Tissue:-	raw_file=0092e_MoTrPAC_PASS1B_HP-PREFA04.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFB04	Group:QC-Pooled | Timepoint:0 hour | Sex:- | Tissue:-	raw_file=0092f_MoTrPAC_PASS1B_HP-PREFB04.raw
#COLLECTION
CO:COLLECTION_SUMMARY            	Samples were collected according to consortium protocol (see protocol
CO:COLLECTION_SUMMARY            	referenced)
CO:SAMPLE_TYPE                   	Rat Vena Cava Powder
CO:COLLECTION_PROTOCOL_FILENAME  	pass1b_experimental_design_metabolomics.pdf
#TREATMENT
TR:TREATMENT_SUMMARY             	Samples were collected according to consortium protocol (see protocol
TR:TREATMENT_SUMMARY             	referenced)
#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).
SP:SAMPLEPREP_PROTOCOL_FILENAME  	pass1b_experimental_design_metabolomics.pdf
#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 2.1 mm)
CH:METHODS_FILENAME              	pass1b_hilicpos_methods.pdf
CH:SOLVENT_A                     	100% water;10 mM ammonium formate; 0.1% formic acid
CH:SOLVENT_B                     	100% acetonitrile; 0.1% formic acid
CH:FLOW_GRADIENT                 	0-0.5 min, isocratic 95% B, 250 uL/min; 0.5-10.5 min, gradient to 40% B, 250
CH:FLOW_GRADIENT                 	uL/min; 10.5-15 min, isocratic 40% B, 250 uL/min; 15-17 min, gradient to 95% B,
CH:FLOW_GRADIENT                 	250 uL/min
CH:FLOW_RATE                     	0.25 ml/min
#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               	ST002695_AN004368_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	90217016503	90218016503	90222016503	90223016503	90225016503	90227016503	90229016503	90237016503	90239016503	90248016503	90251016503	90252016503	90254016503	90259016503	90265016503	90266016503	90267016503	90280016503	90281016503	90283016503	QC_PREFA02	QC_PREFB02	90289016503	90292016503	90406016503	90410016503	QC_PREFA03	QC_PREFB03	QC_Sed03	QC_Sed04	QC_IPE03	QC_IPE04	QC_PREFA04	QC_PREFB04
phenylalanine-d8	736580	744059	796449	810143	835347	839267	707110	679537	696184	745426	714580	829757	786902	796873	695746	727571	714122	692170	701456	697621	709739	724623	728556	715805	709905	736396	736580	733923	695799	718270	774490	749567	736580	731543	783508	807223	889318	896558	736580	704113
valine-d8	449986	449040	421692	418740	420351	422517	467102	426922	425297	456272	427376	473777	441463	473118	462376	443960	457135	413993	448052	448304	437676	459260	451077	465504	436616	490858	449986	464133	476621	500437	465765	478261	449986	453387	424008	446105	476579	480233	449986	444470
1-methyladenosine	17456	19051	29365	31975	36443	35718	5493	8712	10866	10083	6743	18010	18474	13697	9175	15502	10056	17109	8102	12070	9629	11795	17563	9551	10419	13317	17456	17271	8564	8661	15050	13795	17456	17077	37591	35627	33945	29042	17456	16694
1-methylhistamine	10799	10948	19240	20102	27334	27286	5763	6745	6545	8655	20321	5694	10188	10234	6719	7403	3723	6414	6134	8849	5333	16660	17178	6294	8137	7337	10799	10521	6443	5957	20779	14652	10799	10913	14872	15770	14999	14903	10799	10174
1-methylnicotinamide	372850	371758	1064795	1043041	1318237	1324475	192417	114455	249073	212405	252265	469124	497649	307027	138905	219856	134128	334653	138190	379642	258352	185594	488473	144483	262997	184630	372850	371538	154241	160198	333142	283870	372850	360484	1097674	1201263	1044109	1033907	372850	373653
21-deoxycortisol	20978	25766	81798	74579	124144	130510	1879	1417	17284	3407	19600	36553	23400	14165	17905	20907	12560	4809	9248	8699	3880	7197	14994	49889	15704	14691	20978	24102	11264	8557	40196	19480	20978	15824	50348	52257	65806	58982	20978	16734
2'-deoxycytidine	497880	509046	914059	903210	898530	893760	512718	312020	483990	473380	347467	494129	474023	425979	366169	293903	249007	379892	293267	487369	271997	243055	446731	406695	429670	385740	497880	498310	298085	341524	389620	364283	497880	482794	855922	902873	867575	869191	497880	513756
3-methylhistidine	120636	128595	709430	713224	864726	879641	119014	97942	112629	130910	108197	154394	205542	115747	81647	67867	46175	93804	45317	85716	51798	43900	129982	101188	93938	116479	120636	121134	64569	81674	75076	78654	120636	111659	630617	635615	580713	585881	120636	112671
4-guanidinobutanoate	4037	4601	126276	131283	139073	142109	1624	1255	1928	1636	1363	8038	7703	3057	967	2971	303	3482	460	4299	3269	1834	7991	887	1697	1577	4037	3426	711	1436	4100	2878	4037	3784	133529	141425	96105	96238	4037	4808
5-hydroxytryptophol	4800	5324	17910	19535	18272	18567	nan	nan	nan	605	nan	6317	10485	7603	4118	4873	1539	5903	nan	nan	nan	4651	7944	1671	1989	3400	4800	4141	2388	3312	6961	8415	4800	4341	12349	11579	18447	19127	4800	4608
5-methylcytidine	111902	113637	203759	202901	211952	210476	94406	48987	93941	107069	71783	118470	106583	95201	70789	72703	51119	99417	53695	105653	63592	49283	103941	76107	74880	73103	111902	109274	56398	59562	78083	74598	111902	106169	211598	224128	231680	223201	111902	117218
5-methylcytosine	98124	105087	72379	70553	67930	69713	51814	43422	75515	85468	62950	67170	34798	47101	39414	90332	72809	126512	83206	158732	85445	79989	159875	83763	51566	42320	98124	95441	39958	51225	106858	123638	98124	101123	55268	55185	65004	61317	98124	99915
7-methylguanine	14613	15249	32083	31137	50210	53813	8511	7710	10875	9346	7931	11082	12860	9964	6013	10025	7878	15159	7472	14248	7429	9177	14999	8783	8199	7986	14613	14252	6050	7520	13824	11959	14613	15660	35270	33911	39845	40544	14613	14977
acetylcholine	950512	905864	943897	934473	610163	635330	934604	62823	534648	524467	622772	1797095	3497278	1745291	486860	1310003	225739	2522425	385638	1059985	210405	550825	1267873	300574	1260763	259733	950512	939212	317425	345873	384927	697162	950512	924398	525396	549983	394427	408487	950512	940443
acisoga	2612	2956	15724	15874	21940	21826	2560	853	1596	1539	nan	1614	2465	1903	844	1933	1536	2720	1898	2064	1257	1915	2710	1505	1442	1746	2612	2640	909	1237	2087	2664	2612	3313	14537	15341	16914	16364	2612	3024
adenosine	7107890	7142229	3712575	3797120	7776333	7747289	6898583	2007834	9267030	2349702	3339772	4208601	6064378	2229178	1616158	4098864	2472081	9453720	2582890	5779836	1588369	3314553	2927120	1901900	1860097	3562841	7107890	7229054	2148953	3209091	573534	2274789	7107890	7164345	4189042	4204171	4721340	4747849	7107890	7160969
ADMA	11655603	12704171	82731966	84402827	100386488	100528140	4884747	3278173	4611461	4393203	4896445	8493306	17983270	6054798	3056329	6570000	2095580	9431821	2941225	10169421	5299132	2873314	15557882	2893717	4058603	4286757	11655603	11299507	2573425	2749105	7481665	6067852	11655603	10023831	55427328	59260357	66967182	68731003	11655603	11189285
ala-ala	4934	5638	8601	7822	7899	7076	2735	4060	3976	3284	3294	2481	2643	3791	3449	4505	2293	5968	8473	3677	5742	3396	7053	7279	4602	5606	4934	5007	4723	7810	6545	3020	4934	4821	7170	7661	6761	5769	4934	5673
alanine	278893	265966	920441	922087	1246691	1230474	111733	90389	144991	119013	113666	303540	367026	169760	79396	146102	56200	188965	76597	222742	147662	63457	253929	106559	143535	106767	278893	280384	89707	89293	183548	123639	278893	271098	829422	857684	999865	994500	278893	276707
allantoin	59442	58591	189546	186322	363060	365643	54052	49383	65802	54750	54002	75426	72299	61929	34164	41238	38623	50633	37641	57144	32495	33630	54585	47723	44007	44950	59442	61741	28882	39367	58508	54432	59442	61815	151894	147146	247060	248612	59442	59500
alpha-glycerophosphocholine	19875620	19822286	48936207	48873377	49993991	50494705	7976242	5460257	8676675	9406037	15184657	12059982	15055468	17369306	5409243	16430469	9485230	15519329	4483256	14015087	9515509	5169668	28683951	12217313	12794755	14844007	19875620	19532509	14953312	6162887	15498540	18162080	19875620	19995023	44169495	46040040	40161434	40179646	19875620	19913354
anserine	1250279	1236321	20543053	20386503	26609506	26452227	194869	77632	171632	151387	209506	107055	702660	54944	166501	353288	58276	443942	28974	2151931	1032233	38874	6855352	102322	45483	2732808	1250279	1212360	562072	140843	200930	1699167	1250279	1214332	23395997	24122475	18702136	18837537	1250279	1225436
arachidoyl ethanolamide	60674	62676	165933	157002	198079	185263	30635	254791	51055	46219	50400	21319	90114	136985	27767	132814	21724	133793	35089	52748	56143	132544	127913	37947	27752	21858	60674	69087	13864	176932	160947	110888	60674	66940	87570	101458	177444	172167	60674	66844
arginine	1019247	1005522	2850342	2939572	3348733	3367208	551085	479099	817849	708144	533403	1144292	1020263	606012	462238	546287	339923	824090	385022	988753	571246	280540	1205568	627124	714520	514738	1019247	1046204	428289	473360	704269	695279	1019247	980713	2469127	2584777	2798947	2908676	1019247	958387
asparagine	67094	65499	292470	294965	338242	338401	41418	34269	49696	47989	47934	96652	84972	56556	29616	52208	23260	74757	27719	73209	48775	30898	89941	34726	49763	40704	67094	66470	29974	32528	61246	57006	67094	66298	281909	294165	275854	273458	67094	64647
aspartate	132292	134634	216638	217157	138884	135805	112744	38065	102154	102009	99939	289930	406058	178124	68651	150606	36611	286471	70755	130729	75220	88288	117549	38645	113917	65713	132292	129104	46793	52005	102206	93088	132292	131752	192367	207574	129742	128769	132292	125487
beta-alanine	9089359	8816377	30397702	31310165	40059555	38739190	5047874	3617973	5123190	5057413	4199030	8970429	11495333	6059459	3302225	5583280	2330884	7791046	2740106	6838940	5265067	2796243	8072904	3896720	5104504	4298675	9089359	8955732	3092479	3531982	6260958	4905348	9089359	9198924	30086493	31436405	32497759	31864882	9089359	8896716
beta-guanidinopropionate	20282	20109	285898	283072	367051	363368	8493	3582	10063	8827	7469	33383	53118	17086	7189	17609	3492	29872	6142	21428	17240	9700	36031	5008	10935	12053	20282	19830	5620	5016	18182	18007	20282	20737	340908	335820	276871	275663	20282	20470
betaine	16201209	16369796	39382350	39183592	30384381	30959288	10464270	7632895	11285327	9267273	10005364	11288809	12008957	10596417	7676057	11190970	6458825	13733077	7638752	15995394	10064864	6647355	16759516	7350394	8841934	7140457	16201209	16303680	6826668	8454721	17277826	11474572	16201209	16069889	37681387	40012397	30098331	30041759	16201209	16157140
biliverdin	747575	758951	1572511	1543768	1538778	1450852	749133	886980	879974	479145	6408372	616947	688851	450510	568902	436752	411562	454396	641708	835742	449204	352290	530403	476624	459706	321070	747575	808863	555724	555889	377887	691065	747575	733592	891853	857552	886097	910448	747575	719233
biopterin	968	1099	3211	3063	3343	3713	422	166	987	415	nan	985	1301	959	593	901	647	983	160	511	493	838	1089	614	682	785	968	938	620	603	982	983	968	1050	2792	3191	3161	3379	968	896
butyrobetaine	915028	888243	2123975	2140630	2226769	2275182	314567	138777	523477	384464	455945	1308362	1354255	613821	277820	636834	154647	858670	306316	853022	473385	358295	1020707	223998	568168	372457	915028	907740	277302	245115	799101	584983	915028	907356	2254902	2261580	1809909	1821608	915028	911685
carnitine	68508180	67344939	95803140	96192665	102924041	103433541	14976959	9131531	29952028	24904931	29485837	50404886	54277221	40011247	16600254	45626927	9508272	31261058	17124704	49611811	34514036	16814413	73298077	19635170	38591910	37052340	68508180	68599629	30393687	17800762	56989895	37438615	68508180	68370192	104705134	106517646	90980056	90327950	68508180	68365232
C2 carnitine	38861656	38029979	69756717	69887397	87552017	87582428	26114673	10221177	21925669	15546612	19873795	40600776	44592470	24231315	13053915	19722445	11794828	36646485	12147314	28337728	20358928	12366233	34110813	12695483	16377083	20162694	38861656	38787607	15795497	12943172	18803698	22519632	38861656	38601257	68673067	71775099	73150004	73588669	38861656	39188163
C3 carnitine	1008159	999547	1613508	1649905	2069740	2035700	509447	293969	755207	357868	456075	1067110	1253419	465387	295963	451055	234916	934970	319148	568217	486258	306006	636643	378335	460310	345816	1008159	1027803	379449	289649	642223	459139	1008159	1014995	1589064	1699854	1896545	1901244	1008159	1003754
C3-DC carnitine	39697	43325	41219	41816	48112	47426	6224	925	10430	5855	10410	25919	35267	23257	5051	27237	7529	21301	5895	19633	13092	6290	35635	6260	15254	23953	39697	39202	20718	4564	25966	14416	39697	39829	49482	54110	36720	36291	39697	39059
C3-DC-CH3 carnitine	129678	130397	163210	169957	159408	166174	37009	4658	75419	55983	60730	298567	361912	128815	40490	82609	9062	113120	32084	164137	81320	40677	206372	13893	79028	81176	129678	129727	33342	22335	104882	103201	129678	125790	195601	198707	120025	124789	129678	127396
C4 carnitine	1729298	1680799	7154308	7117951	8909170	8828353	788898	273667	604063	492359	527691	1212126	987971	750744	373358	733207	440295	1202991	291988	706942	613790	461780	1279131	439194	744406	471362	1729298	1688801	594093	366613	916963	692167	1729298	1743346	4824951	5056984	7490675	7434310	1729298	1717960
C4-OH carnitine	424883	438660	990446	999640	1330101	1335208	686111	81224	189438	109810	127280	352289	708545	183744	98044	299013	232244	1240623	161685	196027	224597	252035	408558	101315	118000	286998	424883	431189	196439	98450	182505	317935	424883	412853	1034541	1120915	1143656	1146841	424883	428870
C5 carnitine	723225	708217	1617599	1660005	3181887	3215848	103738	58821	203699	168272	160087	242000	214030	234758	83399	216450	61657	296427	72334	210465	162635	85453	434865	123126	310950	108023	723225	716137	183424	73652	366107	140263	723225	708987	1373304	1406590	2806200	2833800	723225	714774
C5:1 carnitine	12137	12574	47317	47669	83934	83530	4782	2338	7721	4937	3890	19325	12567	6921	3493	7549	2948	11892	3388	12576	8406	4870	19573	2625	6189	4642	12137	11852	3974	2909	10316	9374	12137	11782	49252	53401	64189	66155	12137	12730
C6 carnitine	32478	33502	60940	61887	101927	100514	17448	6604	13281	19390	8588	31525	39040	37035	12226	35279	14058	59377	6291	15358	17141	19408	43195	15677	24889	26060	32478	32196	15853	9846	36704	22316	32478	34221	57306	59531	113555	111907	32478	34682
C7 carnitine	7024	7085	14504	14378	20525	20493	2790	1273	2082	3063	1508	4992	6409	4033	2155	3598	1731	7083	973	3655	4220	2229	6752	2226	4058	2612	7024	7733	2759	2150	4385	3712	7024	6980	12982	14539	15904	15819	7024	7307
C8 carnitine	48231	49336	94329	96182	150889	150080	22648	5302	21999	24356	22525	34607	69763	54854	16858	45344	17431	81304	11075	28867	20364	23125	51042	17929	34095	26191	48231	46496	24663	14145	30114	33876	48231	49180	112828	116995	135721	135811	48231	47838
C10 carnitine	59329	58466	99990	101825	145487	143864	30215	6645	22302	26332	24005	41813	87393	60597	19757	53153	19152	108012	12034	39775	21291	25991	63298	19654	42537	25657	59329	57606	27557	14071	45968	43778	59329	60185	119511	129215	140973	138108	59329	61436
C12 carnitine	124115	120172	192271	194000	278440	281623	68569	23801	57713	72703	68730	84108	177788	132269	42035	120304	52150	227353	34378	88892	59704	66103	158730	56326	97357	54648	124115	126208	66892	39973	102705	100798	124115	122667	221676	232793	232038	230975	124115	125885
C12:1 carnitine	28551	27496	53306	52798	91410	89706	12972	1562	11189	10205	9517	26662	46045	29456	7797	26611	10353	64514	4196	16527	10969	12348	36419	8312	17784	12798	28551	28492	15273	5596	21653	22340	28551	27332	61928	63693	75725	79316	28551	29619
C14 carnitine	423753	425084	619701	656216	1091448	1062918	237193	66898	185920	239214	228187	341421	586007	447379	135007	370328	187212	776988	112627	263288	215300	229896	545864	156238	296368	201961	423753	417678	251471	116663	342309	327180	423753	429542	674465	676896	787696	794942	423753	405947
C14:1 carnitine	197276	193195	332768	350195	671526	657337	120269	47125	96390	145250	120041	158004	323631	239231	62058	229997	94417	391822	58222	152574	112998	114310	260849	95744	153053	92093	197276	194275	98823	64620	199815	188112	197276	197062	413615	427306	485930	485351	197276	188946
C14:2 carnitine	70048	69436	112460	119109	224658	225375	40472	15685	36672	46391	37660	66773	120353	85229	22734	57594	28392	121391	21423	54121	29950	32560	80270	31429	62927	37678	70048	70203	41328	23497	65783	51672	70048	69961	156069	170349	212225	210084	70048	74393
C16 carnitine	1960529	1928284	2002777	2042254	3222473	3173353	1218337	510718	967465	1171121	1225135	1758512	2529262	1942041	1027560	1452686	955761	3010246	642419	1294354	898952	1087439	2309349	928116	1296690	1310688	1960529	1889808	1559206	792093	1220786	1457895	1960529	1943825	2004284	2170263	2948033	3188072	1960529	1940434
C16-OH carnitine	63115	69222	73357	71820	104818	106216	30956	1271	17717	12740	12033	75448	77879	31667	11196	26955	23857	116821	8710	18753	24418	9700	78719	7258	19326	26029	63115	61017	42714	4691	40074	25255	63115	66599	65782	64002	82612	86485	63115	63745
C18 carnitine	947137	950293	1038355	1040206	1205034	1226945	801708	386392	666146	593377	487652	583861	927347	619416	534733	497039	351688	1103054	379781	527024	344040	520241	733448	481226	553658	546150	947137	952991	612256	476373	550317	568111	947137	912500	879915	905735	1274410	1276190	947137	942338
C18:1 carnitine	1186681	1214834	1438415	1428416	2374047	2366700	1118051	551649	844506	1019359	1099940	1355843	1892209	1591253	904597	1154609	928812	2476140	609585	1004549	894769	1010990	1437919	773372	1086490	1196812	1186681	1163661	1321935	721106	930977	1253843	1186681	1192629	1187829	1271981	2396391	2415372	1186681	1221746
C18:1-OH carnitine	55240	55015	72208	75726	135649	136281	30321	2252	16618	10888	15441	70661	69904	29648	10583	26915	29224	118768	11184	21255	38464	11210	79616	7825	19202	29837	55240	55731	42442	4616	72609	31041	55240	54887	68413	71043	110251	111864	55240	57308
C18:2 carnitine	923651	912298	929075	917878	1774269	1813186	479313	148927	440810	512376	580592	1150253	1492363	1067750	364900	565209	401671	1716410	231470	601418	380751	447186	884483	356399	800709	675919	923651	923431	848338	265821	584493	643368	923651	932846	855029	938878	1754700	1851259	923651	930051
C20 carnitine	52302	57598	141069	138791	183290	181385	34758	7317	23441	24143	15154	20086	34457	22922	6583	23096	20147	52524	4677	24713	21255	20454	70940	19362	32299	15755	52302	51200	34176	11556	62989	35591	52302	48564	74955	81615	134707	139885	52302	59688
C20:4 carnitine	342353	350358	261851	255569	365017	360307	115509	61390	215648	314646	180958	103249	357431	368472	80958	238171	114911	305111	92334	224203	183629	118797	252749	162865	328460	74631	342353	338053	142188	99937	276947	234203	342353	354771	304363	290764	340819	338502	342353	336682
cadaverine	191	139	82	31	699	763	175	311	313	395	120	548	318	277	10	84	nan	50	12	36	18	nan	nan	280	194	172	191	148	83	72	nan	nan	191	162	213	289	897	840	191	180
carnosine	165641	174367	3208565	3210155	4053639	4109703	46349	12273	37825	42094	49135	130276	335742	53398	34266	72707	10600	99512	12932	310810	127047	19945	808956	16183	40235	234002	165641	162010	69502	25713	40925	180178	165641	158657	4162981	4068348	2903919	2951344	165641	160285
C-glycosyltryptophan	10141	11122	20635	22674	23280	25662	11009	7037	8199	12276	5785	18555	16528	12304	5326	9992	5492	20868	4746	15936	5177	6495	12195	7520	7607	4705	10141	10454	3236	5112	12373	9054	10141	11304	17468	17540	17270	16220	10141	10635
choline	9271879	9215695	8943415	8794345	8626062	8443367	2667120	2082334	3636155	3453977	2531836	4050954	4340078	2963576	1891749	2913225	1675018	5796085	1642143	3486673	5564110	1990797	4436133	1615560	1953368	1760122	9271879	9165307	1683529	1881387	9024959	3099269	9271879	9091251	8334910	8923244	7867321	7845904	9271879	9280907
citrulline	199055	194099	514183	497749	541517	550747	117415	84407	117284	101658	98860	145233	133329	114103	86100	142538	89102	175869	87453	217561	144035	106502	314329	90966	105615	107473	199055	198734	73374	96085	174463	204206	199055	200004	483452	517146	471417	474500	199055	199889
cotinine N-oxide	6846	7206	10713	9834	8792	8375	2967	2947	2127	1918	2289	1420	3263	2784	3443	7354	3065	7809	3346	4950	2140	17171	13163	3841	5077	4880	6846	5996	2337	2951	7591	9541	6846	6650	5595	6325	6188	6134	6846	6699
creatine	19692286	19319447	60388171	60485159	62588910	62522156	9999019	3569958	13632439	10809252	12442442	28286816	31487599	17272135	9619136	16113410	5046638	20782953	9186615	23190365	19853499	10640101	28340787	7297953	15323247	15600328	19692286	19582903	9977736	7521425	16270760	20011234	19692286	19602407	63770707	65948406	55459343	55668170	19692286	19733811
creatinine	947911	988507	3347261	3438352	4643508	4704677	905175	1001166	1099147	1170488	1083857	1027855	1006067	1050821	593252	742201	567079	792687	753310	1749454	653865	562184	1720099	815001	867248	1162414	947911	960771	741379	807579	728031	1172231	947911	935348	3916893	3596813	3663890	3710682	947911	951564
cyclohexylamine	144670	144513	197819	207671	201532	194327	155610	147638	141826	131869	185637	36933	48177	109596	112238	40753	92952	46947	245353	194034	141099	73076	59177	132253	83718	82764	144670	147412	96848	96191	27147	49594	144670	141361	217940	219531	134432	134761	144670	144187
cystine	7365	7049	12161	14495	29106	27774	10868	23313	10771	17180	10795	15740	6974	7430	1699	7674	11439	11576	3758	6044	1537	5765	19842	15210	9145	6783	7365	6799	4862	3850	7031	4700	7365	6855	6062	4413	12614	17743	7365	6327
cytidine	732967	721734	974812	865549	949136	938827	469314	290064	533104	407918	311987	483682	586710	318018	263176	314388	316977	685912	318420	412969	953642	317645	479912	216496	224776	286239	732967	709130	166213	277663	1073613	401776	732967	736676	966182	1024886	907638	925984	732967	792908
dimethylglycine	42157	40898	75155	75215	93280	90841	37626	30271	39620	33170	31481	38665	37166	33047	30098	33094	29273	43767	29662	37204	31267	31805	40841	30435	32970	32518	42157	42099	26490	32281	37757	39945	42157	42166	75006	74448	82352	77938	42157	42110
ectoine	17774	17208	72282	73730	89098	88463	13498	9490	9051	16858	14460	19221	16406	14536	10867	13863	6194	9420	8828	28914	17478	6982	19928	5361	10431	7116	17774	18520	11093	14903	11822	10845	17774	17079	65101	67320	72704	74801	17774	17874
GABA	5520156	5376281	4641720	4434070	4755133	4752495	3233289	2623541	2915265	3742949	2577223	4561135	4450585	3527905	2712545	4742778	3645258	7249256	3567270	3614954	2532515	3902153	3614624	3123016	3281082	2928571	5520156	5649005	2309005	3017632	4408022	4158727	5520156	5736435	4687193	4607079	4348496	4483140	5520156	5441040
glutamate	887958	885606	1251360	1267886	919742	930848	589376	339516	700296	726949	606645	1465905	1533324	1023321	475946	888844	334365	1095007	514909	1001276	665703	633474	815140	396398	791446	540603	887958	893812	394222	430211	872011	740811	887958	878431	1210131	1238343	910488	913175	887958	890014
glutamine	3266230	3167931	11071645	10993822	13375260	13392942	2017555	1354511	1853269	2024048	1721629	3578414	4729845	2393460	1411019	2368291	880348	3262637	1036262	3323821	2054623	1391029	4549797	1287250	1719826	2060663	3266230	3189305	1106909	1282455	2573705	2639572	3266230	3233473	12069117	12797760	11095983	11018512	3266230	3265547
glutathione reduced	4657	4344	915	796	5445	4208	2957	25302	525	16180	1010	25573	6054	18365	9608	246920	88259	407676	6280	3434	8602	239508	28748	8655	6761	109107	4657	4789	12730	62521	293287	108881	4657	4067	3993	4566	32467	26906	4657	4588
glycine	40546	41549	194342	194110	201773	201632	29907	26704	27091	31375	26175	31607	31797	26975	16597	23711	15002	45493	16093	41054	22330	15088	46081	23476	21057	21754	40546	40414	13837	22417	30342	26263	40546	40190	157253	165240	150686	151196	40546	39864
glycocholate	30476	28669	8923	7993	2142	1825	76924	5759	95576	449	11928	3437	30902	16045	884	84538	38325	23332	19869	52349	31804	12509	20802	nan	nan	nan	30476	33310	2314	1033	15491	242806	30476	35722	5741	4921	1004	nan	30476	32581
guanidinoacetate	8526	8780	14810	15052	19047	18636	7344	8903	9588	10891	7460	11044	9818	7423	5057	5679	3043	7565	4220	9985	5049	6452	9258	6317	7063	6397	8526	8959	3794	6331	8818	6006	8526	8173	14308	14914	16713	16233	8526	8481
guanosine	344921	346136	547228	507948	651267	648356	215858	90531	421636	264005	120928	102876	269963	126519	110427	155015	107170	288901	155476	153000	802821	86528	197906	80424	83586	138924	344921	335798	74441	135072	1116388	105008	344921	349195	522896	555751	610429	607457	344921	364284
hippurate	12609	12046	38476	38849	81219	82396	8714	8070	7422	8360	8178	8781	12413	8950	5630	10156	7740	11315	12238	23250	12559	13796	26824	10153	9483	5764	12609	12494	7862	7817	9072	15345	12609	12566	46110	48509	76127	76525	12609	12328
histamine	7116992	7060388	10654950	10584320	11885685	11799275	4267923	5443543	5006242	5545510	10554585	3965833	5759338	6372699	5318270	5890291	3593002	6193060	5354139	6894403	4642772	11583547	10954833	4211635	5042927	4689589	7116992	7025926	4239837	4035641	12210017	9378710	7116992	7062763	8832718	9096316	8115069	8105796	7116992	7047791
histidine	282223	290309	1070653	1133793	1400321	1426095	237972	185605	222443	213806	178807	344426	323774	205540	133066	159040	103379	250080	88572	297423	181481	93598	420435	160793	170117	167894	282223	279439	115597	127101	206027	227097	282223	272792	1014113	1012361	1009351	1018792	282223	257971
homoarginine	650637	554805	1429417	1390826	1774590	1613365	315608	306364	467946	459782	89056	974683	892789	334027	55894	494597	180884	460332	270703	636270	308991	46938	852536	247276	481581	223395	650637	679976	132845	177237	369849	359320	650637	658722	1719661	1692689	1489472	1397511	650637	616459
hydroxyproline	46371	46248	220166	221388	248993	246633	35519	26419	33955	37357	31535	50632	57985	40866	24030	28357	12125	35520	15952	40902	24500	16453	51571	36254	41873	35143	46371	47164	21523	27833	34676	29623	46371	46034	220525	227902	196062	195996	46371	45110
hypotaurine	43447	42965	293843	295340	363981	363732	19342	6218	21363	22738	31213	69649	183140	67221	20533	48169	9280	78212	16694	45591	28889	30108	50692	7708	26557	14382	43447	43372	11365	11440	35613	33022	43447	43385	334160	365564	315466	312741	43447	42572
imidazole propionate	26936	26745	58629	59618	65923	66871	31432	18437	24108	22963	17806	46466	33046	19754	17400	10522	9972	36008	6035	15645	15860	9437	19835	32443	41740	19596	26936	26406	14888	20865	39169	11251	26936	26866	60283	62528	52551	53097	26936	27633
imidazoleacetate	54131	54367	118331	117955	97923	100698	37058	19768	40985	39174	21027	21463	45785	40184	41611	23202	17249	44525	41674	110322	134691	20024	65103	24414	12948	23156	54131	55001	22238	25917	170738	150335	54131	56077	145538	151254	82319	83646	54131	53494
inosine	2944643	2729119	5921221	5704222	7393840	7160830	1196427	966099	1737699	2495483	942717	1061688	1760955	480033	833879	1186489	656836	3825348	1822365	2691669	8518777	836040	757914	503349	522912	546095	2944643	3005417	194661	683922	10944546	444214	2944643	2870864	6728849	7278233	7949120	7867451	2944643	3060510
isoleucine	63356909	63469149	218076525	213909297	240692179	239168452	42654634	31062437	46811667	37323310	38482974	63161977	51457304	42048704	28251888	37125508	32571889	73831693	27670401	56234666	40932981	31820123	59879647	33733989	32208841	30376314	63356909	64473299	24143109	31144135	63878388	47641025	63356909	62466098	170300083	174464844	185205477	186548063	63356909	61456545
kynurenate	53756	51900	55355	50786	91977	92280	2907	46800	13770	40893	4744	4646	17625	18120	3420	13126	115851	11540	14865	12677	27367	159607	8420	7585	3743	16365	53756	51838	138426	8776	35975	8118	53756	55137	96715	102554	54343	54705	53756	58145
L-alpha-glutamyl-L-Lysine	273993	287470	703835	737235	997292	1054044	286035	238888	305420	371377	258592	349781	327304	291766	181753	224825	132927	353897	138108	269510	155314	214457	302963	170840	219805	219824	273993	295355	129241	160676	320446	245053	273993	260988	699507	676628	721403	745457	273993	256704
leucine	106351209	107972008	346128523	343553838	385402075	382531906	68455494	49829019	74583820	63320694	66636227	104385328	84387574	70653287	45350859	63192264	53178553	111463901	43956474	90928351	76409125	53203536	99619778	58995288	54215826	48327981	106351209	103834454	40317926	52738696	109379350	78743673	106351209	108111210	280251399	276979178	291171273	297392456	106351209	106113146
linoleoyl ethanolamide	211961	216387	230410	229758	376270	361425	190966	449058	171208	203307	222426	122023	266745	299061	130293	271926	115903	439768	208922	209876	300994	263618	347859	146859	113048	108459	211961	233135	110829	498823	347920	205814	211961	215963	157616	176969	320809	309395	211961	219755
lysine	795687	807054	2926931	3000795	3774168	3859808	508902	430579	670038	683638	555394	834964	810133	521670	294529	434516	268644	743436	291602	835616	399002	294881	1031457	448438	539833	411141	795687	795612	257656	353089	688200	735199	795687	790094	2025533	2113792	2610488	2636503	795687	757900
methionine	122109	120600	411053	410859	548603	540585	70292	55180	85218	80422	76383	121420	104173	78826	48694	62379	40906	100842	41037	104283	83329	43653	111938	63724	68950	51265	122109	120775	41154	53443	122660	74758	122109	122813	349892	360527	433786	437859	122109	120488
methionine sulfoxide	4457	4378	20116	21544	22820	24233	2425	2147	2677	2755	2847	3821	2613	2461	2096	2628	1198	3419	1333	4085	2621	1605	3430	3074	3129	1845	4457	4424	1425	2250	3139	2290	4457	4139	17636	17480	19733	19924	4457	3982
methyl N-methylanthranilate	7414	6387	11709	11224	10575	9618	5647	1642	7493	4241	18368	5759	8417	6943	10353	6625	5581	4729	6762	6316	5721	5463	8908	8019	8983	7494	7414	7462	6887	8125	5975	10294	7414	7375	10497	10806	11571	10925	7414	6852
methylguanidine	1119	1226	4788	4772	5274	5129	440	516	501	411	599	1332	885	817	479	595	214	594	578	1164	780	352	1238	705	920	400	1119	1114	491	394	726	641	1119	1068	3874	4106	3886	3923	1119	1134
methylimidazoleacetate	2818	2257	6194	4157	15789	14680	3127	3185	2922	5173	2371	8778	4624	1835	2788	1328	1866	2970	1964	2788	680	2514	3167	3757	2984	3190	2818	3889	2300	5484	4876	1091	2818	2949	5208	6885	25016	25301	2818	4057
methylthioadenosine	686097	682480	1299313	1346731	1387653	1442032	205421	95996	312678	250008	304030	804145	995144	597794	180537	402766	131169	662660	238728	391048	238210	230490	630629	196720	424975	302881	686097	718368	271815	276202	571397	400490	686097	689223	1435441	1154258	1054245	1082845	686097	687970
N1-acetylspermidine	79167	79863	144536	142057	144181	146398	48143	47694	43946	57232	49415	52149	92950	61630	33843	65546	35613	122691	66497	64487	73264	54691	87600	71952	57833	39258	79167	78300	35444	52775	91892	60839	79167	74687	132064	144111	122420	117515	79167	80601
N1-methyl-2-pyridone-5-carboxamide	25949	24721	62886	61119	92918	93255	16588	13762	16999	18845	15128	17190	24299	19958	13822	17690	19318	31567	18365	26640	16897	23003	33515	14531	15727	14966	25949	26211	11807	16182	21444	25545	25949	26686	56264	56102	71838	71937	25949	25569
N4-acetylcytidine	43116	40790	47503	44331	55713	53353	14335	13211	19748	22644	15904	25130	20898	12396	8773	46035	27096	57104	28797	52341	29220	23961	61655	28313	15830	15798	43116	45050	9035	14583	42211	53592	43116	42682	43710	47718	49446	49520	43116	43536
N6,N6,N6-trimethyllysine	405546	419657	1227181	1252087	1304364	1306425	321656	186703	518655	222312	331871	256329	358321	401448	442709	251696	209753	216302	218703	294382	222971	223833	526355	314817	363334	359919	405546	400337	405788	367268	255419	527694	405546	390496	1078966	1208709	952588	954120	405546	388319
N6,N6-dimethyllysine	3506	3591	25289	26818	32520	31189	3396	2356	3361	2377	2408	2418	2458	2469	1913	2201	1711	3360	1967	3866	2309	1767	4041	2296	1952	2307	3506	3579	1482	2215	2806	3273	3506	3247	16190	16345	20467	21090	3506	3098
N6-acetyllysine	5697	6409	19232	17914	21432	20308	3051	3279	3544	3848	3169	5833	5869	4949	2385	4839	2159	6358	3210	4215	4265	3372	7654	4585	5078	3867	5697	6370	3248	3966	6608	5481	5697	5499	13376	14205	17157	17071	5697	7019
N6-methyllysine	3578	4335	29183	31085	35184	34777	2743	1625	2875	2139	2447	3070	3185	2699	1682	2308	1454	3113	1744	3960	2054	1569	5227	2234	2309	2213	3578	3492	1563	1839	3096	3190	3578	3499	23957	24554	21180	21208	3578	3616
N-acetylaspartate	22556	23667	52885	50198	58040	56706	4562	3809	20246	27343	19947	10683	56159	41732	3959	38827	12239	23332	7505	31108	22264	10360	51206	16457	42133	4167	22556	23060	12244	12169	51145	40052	22556	20711	52376	52656	34431	36223	22556	21839
N-acetylhistamine	13556	13791	26038	26959	29898	30410	7298	6807	12009	11289	17328	12316	9550	15344	9858	5600	4074	10832	11605	15151	11369	15131	14378	7079	6707	5949	13556	12860	5792	7784	28568	34876	13556	12984	26249	29977	21706	21885	13556	13847
N-acetylhistidine	5914	4203	3631	2415	3868	3923	4210	2450	2821	3677	611	1059	402	2954	4438	5345	5182	6666	2106	2296	509	6294	10148	5974	3075	4053	5914	7088	2916	5439	8354	9842	5914	3817	2063	1567	4740	3600	5914	3984
N-acetylleucine	75198	76544	90697	90116	47522	50882	163815	101323	89823	49192	137077	53744	53422	67138	48259	50261	39889	70653	124577	89036	117588	50011	72398	165771	36077	65512	75198	73771	32069	68661	70236	39853	75198	73828	94212	100626	50001	49263	75198	75041
N-acetylornithine	36487	36138	165523	161798	161229	159081	27079	19288	33193	29546	24558	45399	36378	30578	19618	21519	17533	29959	13394	34926	20394	13076	51781	20604	22267	23946	36487	36624	17524	22660	27698	33381	36487	35075	157465	166442	123990	127455	36487	37918
N-acetylputrescine	1391	1355	3554	3311	5568	5389	989	1047	1005	1092	873	1053	1500	1252	700	1632	746	2679	1132	1405	1164	1007	1352	1068	1264	973	1391	1362	807	1038	1587	1245	1391	1390	3493	3657	4147	3870	1391	1299
N-acetylserotonin	777855	812589	430629	434384	310971	350387	488536	413333	429571	533001	400447	242550	335435	542657	609777	624308	462649	900363	1151078	524727	1337335	751113	1269134	1515380	720912	620498	777855	739552	653649	1111640	1092543	354981	777855	778186	489048	507297	401690	457077	777855	802232
N-alpha-acetylarginine	254283	233268	615085	651574	712674	783761	100043	63925	168071	141204	9332	295929	287848	185357	81451	191534	74229	320991	90144	140616	204096	147677	308615	152714	178891	133411	254283	247208	108234	163090	300563	173200	254283	220721	553807	592778	601646	640535	254283	246323
N-carbamoyl-beta-alanine	11175	10755	23208	22335	35531	36059	9400	7526	10448	8031	7604	11494	13792	8569	5256	5599	7014	18447	5779	8847	12376	8134	8779	6994	6248	5684	11175	11118	4661	5487	10772	11485	11175	11114	22692	23329	27532	28015	11175	10586
niacinamide	10959384	10926516	9566154	9522815	9531977	9501739	2145008	1848139	5885229	3350168	3069251	3815648	4670490	2590027	2264628	3673404	1301416	8895528	2585330	3771670	18084571	4495382	3675915	1911855	3064849	1946575	10959384	10890428	1782389	2168042	28641248	2936800	10959384	10938861	11606858	11589892	8515704	8496328	10959384	10990778
N-lauroylglycine	46852	50929	8721	8472	13560	14630	29797	108690	65005	33551	97091	24036	41708	100513	24436	56430	28477	62841	26533	52168	87835	94474	131846	32660	25080	20130	46852	49179	9196	116581	80412	42711	46852	47685	14095	14479	38677	42448	46852	47615
N-methylproline	9209	8881	26773	26605	32778	33964	7981	6939	7056	6203	7255	10037	7845	6141	6017	4412	3561	5166	4177	5903	5300	3940	6103	4658	4711	3949	9209	9430	3856	4406	5561	5613	9209	9212	25539	25253	24517	25498	9209	8942
NMMA	35324	37086	172509	171283	191956	199947	25279	18662	31189	28710	21903	49471	46048	25813	12100	16652	8507	32411	9257	37060	20933	7361	43501	14635	21809	14254	35324	34928	9104	13371	25970	23565	35324	35837	112893	119655	125368	121193	35324	33282
oleoyl glycine	3013	3233	1572	1085	2136	1479	2230	2584	3643	2416	3504	1889	3125	5907	1469	4537	2249	7291	3591	4965	7649	5651	5506	4126	2534	2060	3013	4651	1256	8298	7733	2825	3013	2597	864	1101	3598	3351	3013	3320
ornithine	32018	33223	271948	284608	343897	338579	37846	29074	38705	28077	29654	44854	43568	23609	17179	19000	13166	36182	11682	33881	31474	12225	38799	20510	24910	18663	32018	31423	14850	19174	23650	25853	32018	31952	195862	195226	241743	244074	32018	28548
pantothenate	5365303	5487573	8148675	8324161	8019388	8172341	1002605	467222	1771087	1112188	2300503	4271194	3743455	2909251	1128222	2103422	905400	1809031	1127080	2174706	2274913	807558	5886204	1185829	2010648	2905853	5365303	5372875	2430219	1079129	3536224	2351582	5365303	5312594	8838773	9764009	7212275	7004931	5365303	5370392
pantothenol	3281	3320	592	659	664	470	2838	4453	2588	5455	1309	1696	1605	1490	1927	4485	1336	4427	3680	3845	6244	2022	5804	2418	1525	1145	3281	3308	2934	1795	3765	1103	3281	3927	1631	739	1277	1333	3281	2952
phenylacetylglycine	20398	21984	68582	75241	151668	146331	16342	16539	17233	13531	14608	14488	18365	10877	6712	11390	22436	28710	19008	25148	11438	10912	24679	12263	6522	18020	20398	21435	7907	6347	13505	28475	20398	20045	65835	70198	85813	84407	20398	19951
phenylalanine	63350428	66455855	232425372	230249686	287021959	288483367	40915583	30836838	43975597	42360596	37462578	57718629	50858521	39503927	28384868	34906002	26414120	53491967	24362196	49048281	56518100	26333651	54882631	33286254	33752451	31639817	63350428	63064608	23381370	28981208	76243207	44476920	63350428	61326837	172041834	185210721	226823980	229911705	63350428	62610021
phosphocholine	191287338	190965246	412635278	421763594	457420005	459874436	52775667	27765097	75116954	68449402	72297046	174396491	225838545	107258834	44009395	89197293	24821455	199615604	41486434	100366204	87953172	67739802	110456957	34831475	81440335	42056353	191287338	193642979	34504865	34168842	158599426	77890449	191287338	187830579	356696747	373976539	385803937	389798371	191287338	185690486
pipecolate	20679	19940	94545	95640	112794	110700	18310	12845	13486	16273	13494	18194	23489	17349	13245	15773	10308	19199	10822	17071	13499	11153	18526	17404	16625	15676	20679	20220	12591	16601	19901	15770	20679	20787	83253	91805	91708	93571	20679	20923
pro-gly	1795	1787	6410	7031	7235	8460	945	951	720	813	498	2304	2647	1448	843	1603	653	1920	900	1657	1691	988	2293	1062	1422	1033	1795	1728	906	1236	2120	1313	1795	2050	6933	6019	5993	5215	1795	1775
proline	796044	795381	4340432	4250277	4536127	4529679	476482	410070	572334	531139	428083	713539	522927	507260	329107	432009	291144	599921	314326	810651	561009	298670	997962	466198	448980	366781	796044	804108	294192	406279	627564	518820	796044	805468	3652749	3779841	3491520	3537470	796044	796188
proline-betaine	570367	562519	1643508	1704448	1732597	1722416	481772	288143	402961	370133	354976	462418	445488	365535	288063	366626	208609	398792	323421	698681	341018	237389	648271	391019	443081	218109	570367	565427	216720	350811	490812	400963	570367	571758	1417281	1438272	1336440	1333201	570367	557405
pseudouridine	3469	3213	28819	25871	33980	36386	4971	882	2022	5019	850	1447	3987	5978	2281	1076	2835	3590	1692	2825	543	585	3384	875	416	6658	3469	3196	9154	1835	1032	9436	3469	3405	16478	20840	21273	23261	3469	3581
putrescine	24563	24342	43115	42561	45624	45413	21101	12777	17636	19260	15433	22413	31748	25850	11262	28791	11655	36008	13856	28153	15814	11287	22784	13979	22832	13764	24563	24700	12962	13536	24644	18046	24563	24316	43162	45237	39498	39268	24563	24349
S-adenosylhomocysteine	306879	333324	475086	401278	382385	438339	69806	21584	160878	108016	nan	102018	200556	73161	70828	56460	17502	251652	11856	66307	386766	41529	98951	5837	27520	29912	306879	303222	19399	27413	766670	76856	306879	298339	349120	343819	345046	362426	306879	292336
S-adenosylmethionine	67439	66633	172269	179210	194786	195960	30038	13063	39052	33130	34773	85522	106918	54542	20640	45577	15295	67934	16517	52696	26184	22394	75035	17333	34735	27075	67439	73361	21548	15510	51293	40126	67439	62788	151016	171574	151235	151611	67439	65732
SDMA	2857711	2832448	14225923	13770468	17441637	17394002	2338370	1683661	2097324	2154202	1630687	2889372	4285697	2403119	1352412	2166323	1211423	3172113	1282607	2799442	1424034	1000832	3329068	1488435	1752374	1590280	2857711	2798687	1157894	1395661	2272531	2475499	2857711	3065168	11120211	10864830	11374424	11322705	2857711	2593417
serine	35274	37669	91686	96114	104397	109966	23829	24138	21757	24395	23400	21240	16630	19432	13465	20577	15007	25926	14885	33557	27732	14221	45256	19504	17571	22294	35274	34215	15304	18665	31600	26559	35274	35132	90984	94000	92846	91147	35274	36071
serotonin	361994	373406	906790	869951	770604	788208	150894	202112	167775	205065	368726	166461	352670	275965	94387	265244	109180	384807	155533	317018	116274	459437	547031	135341	197115	161073	361994	363480	105724	109351	386970	372030	361994	363403	584166	616382	515391	540035	361994	374866
S-methyl-L-cysteine-S-oxide	17266	18075	21068	26401	24472	24560	8913	5271	10035	8633	6221	16585	19308	15359	10530	16293	8063	15949	7532	11699	10824	13307	20079	11995	16894	15809	17266	18056	12102	10438	20575	17668	17266	17778	27645	24773	26328	25034	17266	19817
taurine	17125139	17260403	32398976	32312251	34636921	34871411	9686952	4983477	11925989	11062577	11713766	21374232	23917610	15123003	8295055	13554554	5032282	16129023	8530529	15733884	11163119	9317530	16878879	7166967	12240300	9662621	17125139	17340999	7401405	7124513	14094393	12177290	17125139	17083300	32731982	33002028	29691342	29905477	17125139	17200012
thiamine	154024	168270	523989	521631	1033926	1040970	165876	88461	120463	119819	94706	154672	124632	98345	75723	77954	45773	127270	51361	152998	126990	51249	111027	82219	72820	70630	154024	148594	57774	73658	180670	95272	154024	151315	381726	392615	780637	798988	154024	157702
threonine	83082	83645	156862	158279	171559	173209	57936	51457	60826	60408	51838	63829	52894	52033	35589	50777	36824	73091	34279	67587	54059	37236	84500	48779	49703	48199	83082	83614	38347	45754	76892	57395	83082	83395	140171	140481	164568	161183	83082	81459
trigonelline	205950	207383	472490	465230	543004	541839	230291	196817	208569	214817	218109	227790	219871	258602	166099	286665	182953	220310	175482	381594	285604	162707	314808	120312	210276	88683	205950	200636	146298	199360	275646	283897	205950	204274	369229	397619	453852	453538	205950	207214
trimethylamine-N-oxide	32083	31766	47305	48575	59034	56739	25015	19262	35159	28879	24578	47395	34421	29859	20937	40026	17006	32669	25242	64814	32396	28062	50207	26118	27539	13422	32083	31932	11354	20940	30413	34178	32083	32079	43393	45675	47886	48801	32083	32405
tryptophan	27194645	27660784	61971673	62541365	75962928	75751035	29968035	30282249	34888524	29936359	25147127	27605516	19609591	25074260	21984587	22816041	22307403	27780839	22518294	32210364	23819591	20779207	30574280	29584086	24315189	21359741	27194645	26846489	18869804	26662869	29088378	29450937	27194645	25879629	46754131	50729455	66013508	67857396	27194645	27501919
tyrosine	13936194	13989708	37619441	38854503	61869125	60297787	8603850	8308082	11004419	10308812	9823220	15597454	13093547	9886536	6268537	7659671	6493784	12905238	5841774	12932392	10605605	7131898	15271180	7708083	8570994	6884104	13936194	13923594	4904857	6757808	15658783	10066659	13936194	13807463	31325079	33229992	49537902	48569539	13936194	14494634
urate	35679	33583	36033	35103	131988	134351	40968	26211	42904	15096	15565	57269	16069	8873	5562	17564	43945	54862	15381	43355	34250	18745	34157	14152	7644	20947	35679	35993	9824	7084	32783	31368	35679	36025	24258	26502	104800	105961	35679	36933
urocanate	245156	246964	947393	954727	654200	659361	222121	1033458	105048	192631	880488	71160	136547	82451	170154	375623	264875	216307	197037	195442	166635	316201	139998	107341	126119	123003	245156	243773	213292	178753	201042	109453	245156	242047	683535	720709	564244	565306	245156	239925
valine	76427201	76371566	235112362	234113490	247766144	243359890	54011899	44374523	60062108	54732934	55567496	75571107	56825790	54732986	40576095	45528369	41443891	79346766	37980176	70949078	48036395	39679968	75728882	46266481	41960304	38578107	76427201	79058257	34717653	44128470	67013175	59436363	76427201	77489678	192738711	196674126	198915197	201224966	76427201	75870307
warfarin	335793	325579	nan	1453	1748	2628	677	1185349	nan	nan	406897	nan	441301	398436	3875	318197	nan	494396	nan	1157	nan	543253	247600	nan	319	nan	335793	337264	4360	599306	310383	563671	335793	353157	nan	807	5896	4077	335793	347994
xanthine	173394	177221	255539	257583	278959	274390	77860	42982	94131	105441	30871	44454	95637	28486	30341	23677	33365	81549	47110	38176	481647	23493	31412	16177	13733	30157	173394	173846	14627	30143	763654	24923	173394	181486	236016	232571	197096	198979	173394	176650
C14:0 LPC	40373	42855	156517	159089	132958	127536	33735	23672	48467	46023	40392	65490	38477	48013	18173	26052	20798	49841	12196	42345	23241	24274	51870	31765	41311	16356	40373	37265	21330	24338	44144	35968	40373	38452	120674	126383	96636	90570	40373	40956
C16:1 LPC	102033	99522	391069	395167	261433	269919	75274	45456	155946	115246	105518	182069	94458	109440	47642	66894	59139	124638	28024	94781	74490	49725	122772	79664	90975	36428	102033	97714	47479	62087	113748	92467	102033	103260	337095	335736	220068	218642	102033	99948
C16:0 LPC	10010801	10299220	22139139	21821313	20111337	20230114	8414061	5390986	7899679	8598374	6882312	10636500	10021564	9470508	4862242	6506253	4162250	10219563	3232897	7641460	5551988	4999554	10150839	7621577	7061971	5293256	10010801	10024503	4916225	5256334	9568925	7363026	10010801	9728018	19804540	20273512	17949777	17730733	10010801	10056206
C18:3 LPC	280038	282939	450381	454791	407431	412763	209118	112782	178559	241873	133178	271913	264911	245149	104553	145393	100885	265706	62276	215262	123288	91848	238246	183625	148968	133109	280038	270018	127451	114966	224959	186230	280038	274399	398701	390740	375440	372139	280038	269547
C18:2 LPC	1815913	1879445	3352080	3309928	2789741	2811250	1686042	1199632	1684836	1834116	1665397	2506113	1533941	1623020	1068764	1215862	981731	1646468	664566	1948774	1198206	1023220	2389608	1699509	1605690	1015967	1815913	1832468	1065285	1221248	1675011	1640149	1815913	1764783	2904591	2906253	2461816	2419210	1815913	1814646
C18:1 LPC	715973	758138	1301954	1328855	1082627	1102136	572997	432563	684947	814891	543524	847645	717468	841321	352397	612204	427054	851980	261349	678653	499760	401017	1022058	585701	721319	355385	715973	710404	399789	412988	1020136	746428	715973	687398	1209513	1265666	1033989	1008694	715973	725969
C18:0 LPC	6200631	6406835	6533782	6448508	5887836	6139298	4132614	3009503	3121333	3966354	2870520	5063848	5019482	4910420	2928577	5259433	2934024	6485700	2565059	4404681	3611744	4023317	6571595	3981082	3334456	3605168	6200631	6270665	2975009	2840218	6775249	4981841	6200631	5835362	5724690	5912969	6213249	6182147	6200631	6266073
C20:5 LPC	25658	24456	43268	42081	36597	31053	20628	21168	28390	41877	23419	42197	18964	27341	16954	18176	22485	27455	7673	38973	13954	17671	39255	38911	28398	18277	25658	30428	18493	22630	20144	34700	25658	23448	37222	35613	29690	28827	25658	24535
C20:4 LPC	528253	562235	769631	774234	763908	778039	755984	489779	479761	704745	455371	626761	626311	664724	499002	378631	311741	583871	276091	492595	233650	375904	605828	700023	468815	468893	528253	524998	383857	483261	462452	575147	528253	494671	642708	725960	720457	715912	528253	549386
C20:3 LPC	1971287	2131620	2662751	2685465	3206642	3308354	2143523	1512657	1199674	2113544	1132094	2359746	2042154	2157249	1315403	1691601	1394595	2365399	854218	1481384	1109519	1415980	2556559	1683475	1185373	1583740	1971287	2076265	1355553	1357638	2214532	2038844	1971287	1948144	3157473	3084668	3194435	3100895	1971287	2019464
C20:1 LPC	14045	15660	40534	39484	35817	34777	7205	5862	9653	9443	3099	13734	13897	10969	4745	10700	6544	20500	3726	12157	9224	8098	20441	8875	10766	8144	14045	14085	3662	6684	21836	13188	14045	14645	36435	29872	33531	32562	14045	12614
C22:6 LPC	142443	147378	136130	137146	128712	135160	82130	24066	63293	73964	71581	147330	204799	125342	76175	99115	51226	146040	55055	124976	86156	74772	147419	68604	94451	69986	142443	144165	67673	66214	127156	149605	142443	138766	131166	140581	106908	102783	142443	140558
C22:5 LPC	36780	37404	54833	53389	49786	48783	21896	4750	18047	23845	13770	61119	59014	35776	20847	23668	10447	45174	9351	27123	25784	17131	33582	16909	30658	17243	36780	39857	13352	18059	42245	30255	36780	37135	56188	55116	39163	38948	36780	39984
C22:4 LPC	22172	23748	40852	40916	37637	40705	11738	988	12460	16302	2358	50842	55031	25841	7476	14222	3048	29643	391	17964	14007	9769	15006	2640	9575	2442	22172	22120	1751	4861	21635	16469	22172	22215	30712	31252	26598	27792	22172	17704
C24:0 LPC	12562	15180	256127	268894	256600	258302	2323	2074	5007	9549	669	12645	18363	18767	771	26827	6055	22639	nan	6497	4418	9431	35768	6050	19833	1845	12562	14336	3661	1797	51606	18385	12562	20988	182644	196961	265671	272694	12562	12874
C16:1 LPC plasmalogen	4363	4944	8431	7783	8362	8296	3851	2232	2219	2327	306	3674	4300	2026	1077	2787	1253	6033	636	3618	4305	1792	4243	1483	1430	1727	4363	4195	1403	1115	4949	2388	4363	4022	8411	8594	8129	8350	4363	3261
C18:1 LPC plasmalogen A	34888	34325	73262	72130	72984	80728	11232	13757	27300	34065	17168	13733	33068	43852	8435	32412	14066	35313	11862	33903	35489	30757	53695	21931	44331	10003	34888	34552	14683	13091	84590	44160	34888	30217	66013	76739	62778	65623	34888	34714
C18:1 LPC plasmalogen B	10840	9869	33986	34149	37607	40027	4417	1449	4074	5899	778	7188	9465	8249	728	4454	675	8907	1098	6297	4517	2819	9859	3188	4761	2881	10840	9671	1360	2392	12575	5599	10840	11745	41592	37244	28525	32349	10840	9380
C16:0 LPE	341215	339508	429121	414376	371136	356154	139408	92987	161994	183739	183288	193883	246535	218701	79743	201582	100019	277626	91379	234756	222275	132747	351017	143474	190297	96489	341215	340014	125416	105671	358673	207142	341215	357893	458555	462748	319695	325391	341215	352260
C18:3 LPE	37796	43234	37507	36308	31356	30056	14065	9764	18064	21511	21209	22910	25904	25653	9003	22499	11091	31438	8649	22275	23341	14621	36616	17016	21499	11262	37796	38957	14329	12087	41760	23152	37796	42607	42558	39836	28759	29270	37796	41779
C18:2 LPE	45788	50821	58821	54029	62231	62491	9769	5631	14154	15562	13425	21049	17477	17972	6405	14363	6911	18952	3584	20204	26280	8418	29852	11830	16272	8868	45788	45741	13181	6577	51139	13819	45788	48043	60650	56399	45702	44188	45788	52918
C18:1 LPE	521658	543917	377454	377988	332137	343094	49741	42333	246749	321087	227338	70352	317512	484710	36318	399379	143257	265165	85382	301574	377647	119154	582603	194652	475499	51147	521658	514632	205739	110446	793991	345077	521658	534569	543704	529962	267308	273229	521658	510032
C18:0 LPE A	830559	841874	870931	856773	890444	894957	285974	215088	304742	307739	329086	439618	436576	318764	163154	383456	188883	573360	215241	444417	433770	326951	684483	247659	257887	232515	830559	829945	261399	193329	680708	349128	830559	852945	942551	892799	756680	760502	830559	840809
C18:0 LPE B	57630	57218	294439	306596	292213	322071	48311	34882	57491	49144	39251	85257	64392	54171	26808	32717	20216	52040	13345	52683	28388	23789	69385	46144	52443	28638	57630	54968	23412	30797	50001	43297	57630	54153	252515	259527	248857	257527	57630	57455
C20:4 LPE	497549	494048	335595	333885	305566	349433	158681	110142	183234	208676	165549	192601	260629	244416	109562	239362	108686	319355	115446	190767	405852	152248	303510	149793	179495	127725	497549	503346	140303	137252	620290	186526	497549	523789	377082	366497	324883	309438	497549	470838
C20:0 LPE	161617	173158	327555	343876	342724	350583	134027	102627	126685	136065	97677	185157	171406	166023	87673	101418	69992	159893	50146	116671	79219	91407	174198	136086	128198	110710	161617	159848	83720	89121	147622	120226	161617	152888	303087	321797	352766	338008	161617	167628
C22:6 LPE	101939	113266	41564	40603	37237	40464	14967	2280	34042	32317	20756	68652	122836	44630	11646	35105	12755	78885	20085	59904	92938	19598	73222	5597	36690	31647	101939	86211	27150	18335	255688	52954	101939	96735	53278	54810	50252	28355	101939	113580
C30:0 PC	2425039	2367801	17200931	17887612	11047888	10449038	733597	416329	1384687	1456522	1083186	1659792	2280532	2375961	467598	2121105	762360	4392375	513671	2127928	1438979	1366569	2977514	1105244	2170849	565143	2425039	2239186	965206	775313	3161122	2048985	2425039	2419060	17786592	19473374	8558511	9487826	2425039	2346313
C32:2 PC	781410	758618	3309061	3351883	2638224	2609005	212666	133558	361332	229630	378744	409584	284102	416813	132863	504282	274330	666266	141074	433609	412610	272539	782997	295506	382150	339138	781410	702788	439688	197742	639878	505148	781410	822132	3025069	3170310	2164800	2315161	781410	759781
C34:4 PC	226712	203069	819358	808819	786642	796758	163003	146899	185263	176195	120091	245819	235928	169905	134661	173144	160732	331665	118839	224162	166912	178099	184753	134026	153351	137601	226712	239023	138371	150338	174162	167897	226712	237192	749837	732658	706302	781133	226712	221981
C34:3 PC	4104034	3947414	6751587	6851968	6571582	6473464	3595270	2677011	3407150	3372295	3404469	3735906	3395781	3512215	2677236	3871660	3336731	4324182	2446619	3908456	3560064	3652521	4134778	3442976	3105262	3154709	4104034	3642866	3110037	2899698	3786742	4210198	4104034	4251208	6233477	6347822	6066212	6390371	4104034	4140161
C36:2 PC	122878781	123013222	93258719	91086664	84237000	86994689	56817889	39979452	69761458	54742847	82022286	81543730	77766099	75631742	48763191	91779843	57205983	72153615	47701096	76913786	83195671	56792466	126375222	65177839	73084925	83070481	122878781	119574213	82005375	53955874	105514702	84835385	122878781	125733675	103939619	101369006	84030659	83254677	122878781	122621204
C34:3 PC plasmalogen	353130	348620	824157	826054	837239	940612	317996	292401	372932	340775	358490	517536	427441	382747	199881	384320	256905	542488	208384	530330	316492	224541	506693	400997	439644	440832	353130	355492	433607	245394	333917	408460	353130	347213	833599	856342	798173	827923	353130	383008
C36:5 PC plasmalogen	7001530	6790048	16056424	16157215	19587621	20365044	7983385	5709719	6061185	7232069	6363659	8912927	10484536	7817073	5613550	7778800	4578941	11293184	4229453	8968012	5882033	5722964	6359970	6349359	6602191	5131736	7001530	6933711	4946232	4919271	6505938	6361362	7001530	6916118	16884409	17718123	16148058	16304046	7001530	6837123
C36:3 PE plasmalogen	2417507	2407148	1948939	1921496	2000586	2012599	351883	806141	3528788	5068501	3133334	607912	3708747	6459067	341667	5369248	3700218	3106357	1900756	5046419	4156181	2146030	6309671	4481160	7820063	308335	2417507	2377993	3068168	2569257	8031544	6094777	2417507	2429226	3561458	3390596	2378375	2337858	2417507	2260604
C38:7 PC plasmalogen	1720027	1632865	3018789	2983680	4304371	4392636	691477	249453	982190	925554	1061522	2901090	3630936	1625223	728757	1393060	337422	2284490	623087	2850373	1470061	894091	3109948	529648	1680140	1537273	1720027	1756258	865645	496674	1088340	2222603	1720027	1692322	4085150	3953562	3089587	3303416	1720027	1677364
C38:6 PC plasmalogen	2614936	2533474	5127086	5214603	6271988	6407512	1907846	987281	1966836	2199022	2197555	4431813	5656118	2991188	1637502	2576211	998756	3946875	1259106	3807208	1927088	1939783	2964139	1426931	2665953	1737093	2614936	2613690	1346225	1178112	2196482	2640312	2614936	2540231	5761972	5743537	4851484	4868713	2614936	2521330
C34:2 PE	5739086	5591474	3746784	3773459	3545214	3576007	1273417	1056252	2116290	1312141	2704237	2293155	1919557	2528808	1336907	3905910	1938602	2218878	1210545	2499439	3709946	1818980	5859397	2284849	2279445	2799552	5739086	5629590	3317762	1552323	5417033	3461976	5739086	5827758	4273090	4355697	3055331	3213887	5739086	5622022
C34:0 PE	1240594	1180619	4646790	4829428	5271027	5079193	922505	553468	1132606	1121123	962863	1783155	1680506	1224621	524116	983831	525102	1534908	408763	1460769	713626	787663	1525268	806272	1148383	657938	1240594	1146807	578469	590856	1188222	1102325	1240594	1293413	4928934	5200268	4256128	4603124	1240594	1179796
C36:4 PE	8951897	8803323	5109035	5195932	4771123	4813623	2572548	1556694	2758779	1804309	2668230	3661109	3651077	3085138	2420830	5314543	2081660	3387044	1988736	3291891	4574852	2722874	7335368	2113366	2547623	3585443	8951897	8607608	3847810	2328937	6449527	3812022	8951897	9060964	6161429	5768466	4124633	4232945	8951897	8084707
C36:2 PE	9667424	9315474	7225757	7436376	7582997	7653945	3716763	3022729	5124278	3960577	5896534	5380060	4632349	6178049	3691765	7396694	4917162	5459295	3475139	5704488	6451294	4688426	10762688	5462313	6223032	7672536	9667424	9211324	7763687	4150483	9701305	6375828	9667424	10049922	9177284	8639384	7352891	7478398	9667424	8976101
C38:6 PE	3958369	3981166	2537213	2508944	2444766	2448472	1397939	587898	1856895	1434367	1857103	4031348	4163079	2327496	1418959	2606838	884211	2612314	1335301	3131123	2256900	1601478	3850550	929857	2260318	2120718	3958369	3981124	1934771	1164622	3291473	2453352	3958369	3940053	2745366	2743352	2156789	2152885	3958369	3755520
C38:4 PE	26029520	25718667	15581920	15094304	14902821	15081874	12194039	5761377	13030962	9450793	12065559	24596222	22444576	14485707	10343255	17515678	6561994	17386607	9341287	14815111	13964420	12352679	20624409	7487168	11990410	12677103	26029520	26205905	12496944	8938650	19403683	12689187	26029520	26055353	16215912	16452844	14136002	14172093	26029520	25027720
C40:6 PE	6133722	6060953	5315308	5114541	5774833	5846681	1794576	810919	2856314	2162118	2815767	5689306	5450387	3161560	1812279	3737657	1502339	3941880	1870923	6036312	3642822	2146828	8212001	1579407	3927452	5082845	6133722	6231978	3979417	1798742	5836332	4645326	6133722	6107363	6186603	6479479	5107513	5041942	6133722	5989568
C34:3 PE plasmalogen	514173	521291	1114811	1157552	1174024	1195803	293970	258554	639173	787777	615366	501471	874986	1028948	241508	808567	558245	725595	355822	908920	690653	458799	971672	715488	1155544	320217	514173	492306	552505	477747	1084902	910026	514173	531411	1177829	1049994	1063522	1063068	514173	468001
C34:2 PE plasmalogen	1529483	1500935	2145107	2247650	2363245	2349690	858014	942147	2197188	2954559	1790598	866974	2500791	3568976	670958	2933721	2291974	2516936	1535395	3131710	2638580	1717687	3461829	2820629	4719957	561699	1529483	1452652	1893203	1991368	4361569	3225347	1529483	1582160	3053115	2756141	2457481	2483317	1529483	1395985
C36:5 PE plasmalogen	6556159	6479090	14608976	14098589	14939394	15174286	8086345	6460294	6078218	7154432	6993462	7401371	8352796	7674333	6122559	7314869	6044310	10593890	4648340	7841726	6011737	6915892	6599695	8008273	5815167	5208408	6556159	6685693	5403546	5943635	6923140	6930244	6556159	6558419	13361701	14079565	14037803	13844147	6556159	6398120
C38:7 PE plasmalogen	3365500	3372104	5751631	5690054	6478081	6533086	2139509	892735	2762796	2375979	2805358	5853816	7371327	3926730	2105338	3391689	1359929	4880519	1969115	5437874	3255427	2410407	5419534	1608373	3431170	3049728	3365500	3331392	2147544	1589800	2767493	4200237	3365500	3463574	6412813	6779132	5952030	5663087	3365500	3421400
C38:6 PE plasmalogen	5309578	5316850	11577003	11496232	12012720	12031657	5486880	3963656	5468507	5574190	5590743	7750212	9538771	6646099	4592188	5934683	3915376	7985351	3710410	7018857	4889569	4990878	6139887	4905186	5457142	3974764	5309578	5269730	3861576	4032745	5612178	5639059	5309578	5496449	11641336	12003692	10866280	10694166	5309578	5351659
C38:5 PE plasmalogen	8703250	8660401	20218610	20309192	21451623	21420999	10882261	9480332	9507053	9831852	8674512	12716115	12899576	9875058	8645983	8494400	6764003	13870892	6465296	10216721	7105521	9098237	7752169	8536281	7446770	6562419	8703250	8620211	5978398	7583942	8195566	7759620	8703250	9096033	20410688	20936054	21019712	20441762	8703250	8791841
C40:7 PE plasmalogen	3696001	3495016	6531467	6458188	7528292	7584113	2684455	1394239	3521615	3222866	2960331	6656799	7348391	4458979	2605104	3997850	1801418	5175576	2290839	6005834	3476590	2725276	6026077	2048547	4203764	2967456	3696001	3719178	2284544	2048929	3689801	4361853	3696001	3855707	7793294	7937017	6915409	7123422	3696001	3531808
C14:0 SM	2277	2322	38734	40842	21523	20350	nan	nan	nan	nan	nan	2866	3622	8954	nan	7397	nan	4911	nan	nan	nan	nan	15426	nan	nan	1423	nan	nan	nan	nan	7395	nan	nan	1166	31099	20136	27954	23086	nan	nan
C16:1 SM	1240956	1164102	3238870	3285444	3757149	3731595	944768	469856	626928	753131	823185	893474	927135	1260578	596047	957626	344466	1387902	373600	1097068	706518	690121	1413382	1040086	725593	710487	1240956	1242233	593974	631326	1204949	992946	1240956	1284459	3136197	3302362	3596841	3640689	1240956	1223630
C16:0 SM	17992728	17038894	35603880	36603560	41618004	41141550	20116116	12749423	13757624	15266781	14234316	17129156	14418246	17891582	10805135	14358714	5099259	23424190	6891616	19975662	10637381	12052198	20956372	17549793	11098776	13008874	17992728	17753864	10048283	11522579	17425161	14837953	17992728	19027680	39183133	39760820	34706164	34759825	17992728	18004906
C18:1 SM	1284205	1342229	4048057	3973817	4929335	5023213	998799	407264	733291	843288	640543	1826525	2189536	1379102	512728	1075918	410626	1655866	338279	1386261	580399	572171	1022830	618838	751360	497484	1284205	1283682	398833	445955	882449	791089	1284205	1430914	4117782	3750480	4223189	4117096	1284205	1292733
C18:0 SM	5820538	6116428	10899508	10724673	14613971	14931860	6770933	3550187	4780861	5059743	3198904	9113691	8113014	5784479	3444835	5504416	3420725	7580969	2234656	7137227	3245247	3805344	6367477	4343213	3904179	4153037	5820538	6013731	2840436	3359340	4649805	4506387	5820538	6459785	15141582	13018640	11852799	11684631	5820538	5833685
C20:0 SM	1631919	1663264	2016131	1987460	2286845	2336514	1736687	920749	1474807	1319891	1064748	3687392	3054580	1695063	1254587	1585549	1351449	2201379	773656	1695636	940516	1380888	1484324	1327482	1373321	1318110	1631919	1648268	847888	1147929	1256824	1396391	1631919	1689175	2643019	2194077	2075368	2168603	1631919	1539715
C22:0 SM	1791219	1879877	1623485	1467084	1431955	1533723	1352727	750817	1370035	985865	973419	2536966	2187912	1577639	1241677	1572679	1576172	1804549	818865	1583631	1200842	1583745	1804878	1558664	1662884	1507572	1791219	1651128	1275420	1193500	1829268	1650305	1791219	1816444	2160079	1799722	1453510	1502697	1791219	1709418
sphingosine	374967	382958	6577068	6579447	7174558	7427446	199636	148560	188241	190810	148725	204607	261633	162688	119496	199101	127090	612754	162937	259474	342437	448584	275614	137573	149728	122581	374967	375377	97946	110643	495525	218097	374967	362276	3801201	3852567	5422732	5434287	374967	375407
phytosphingosine	66961	64472	685917	628309	819511	825763	120436	101182	68585	62884	23762	31979	93040	42934	57627	108274	23738	84672	81485	85448	140559	106158	72569	74595	23245	17932	66961	65059	12926	53912	76393	42382	66961	65781	369824	372069	670228	673868	66961	60688
sphinganine	121066	119387	465277	462979	432031	450794	93029	47210	67721	69181	43838	61725	70008	47390	45743	60035	84535	139830	61916	75510	170537	259608	93014	36285	41103	42188	121066	122198	28243	32720	235231	84252	121066	121013	387869	378030	369676	363922	121066	118147
C16:0 Ceramide (d18:1)	832680	819918	1880816	1932844	2010278	2133328	804135	394084	437061	549184	607348	658900	711761	882266	809908	685353	497219	1240467	331815	472790	1351804	682587	826092	853947	430926	837728	832680	806883	785730	417664	1122045	933746	832680	831741	2060464	2058587	2014767	2251932	832680	815957
C24:1 ceramide (d18:1)	1556519	1581309	1366183	1532234	1421167	1548250	851010	527009	543221	721901	614875	1645865	1932273	1731603	1374275	1705805	1230512	1380829	346926	599874	1778808	1554807	1690552	1628966	1094978	1629533	1556519	1671146	1662298	1089588	1919271	1728178	1556519	1823065	1993376	1876675	1550106	1609334	1556519	1560730
C34:1 DAG	38409	42563	61450	51114	104192	100283	69852	31481	24140	38637	59779	30802	51098	65954	21228	25430	24684	28091	7802	14723	32402	23989	42022	32108	21834	29688	38409	28912	36377	16271	34991	30311	38409	50203	60165	53499	59162	66977	38409	35742
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	formula	mz	neutral_mass	refmet_name	rt
phenylalanine-d8	C9H3D8NO2	174.1354	173.1292	phenylalanine-d8 [iSTD]	6.67
valine-d8	C5H3D8NO2	126.1366	125.1292	valine-d8 [iSTD]	7.38
1-methyladenosine	C11H15N5O4	282.1189	281.1124	1-Methyladenosine	7.63
1-methylhistamine	C6H11N3	126.1027	125.0953	1-Methylhistamine	9.54
1-methylnicotinamide	C7H9N2O	137.0706	137.0715	1-Methyl nicotinamide	8.19
21-deoxycortisol	C21H30O4	347.2204	346.2144	21-Deoxycortisol	2.01
2'-deoxycytidine	C9H13N3O4	228.0966	227.0906	Deoxycytidine	5.95
3-methylhistidine	C7H11N3O2	170.0915	169.0851	3-Methylhistidine	9.71
4-guanidinobutanoate	C5H11N3O2	146.0919	145.0851	4-Guanidinobutanoic acid	7.27
5-hydroxytryptophol	C10H11NO2	178.0851	177.079	5-Hydroxytryptophol	1.84
5-methylcytidine	C10H15N3O5	258.1078	257.1012	5-Methylcytidine	5.99
5-methylcytosine	C5H7N3O	126.0661	125.0589	5-Methylcytosine	6.09
7-methylguanine	C6H7N5O	166.0714	165.0651	7-Methylguanine	5.74
acetylcholine	C7H16NO2	146.117	146.1181	Acetylcholine	7.73
acisoga	C9H16N2O2	185.1272	184.121178	Acisoga	5.63
adenosine	C10H13N5O4	268.1033	267.0968	Adenosine	5
ADMA	C8H18N4O2	203.1491	202.143	Dimethylarginine	9.67
ala-ala	C6H12N2O3	161.0913	160.084793	Ala-Ala	8.02
alanine	C3H7NO2	90.055	89.0477	Alanine	7.75
allantoin	C4H6N4O3	159.0506	158.044	Allantoin	3.59
alpha-glycerophosphocholine	C8H20NO6P	258.1094	257.1028	sn-Glycero-3-phosphocholine	10.37
anserine	C10H16N4O3	241.1284	240.1222	Anserine	10.39
arachidoyl ethanolamide	C22H45NO2	356.351	355.345	Eicosanoyl-EA	1.98
arginine	C6H14N4O2	175.1179	174.1117	Arginine	9.05
asparagine	C4H8N2O3	133.0606	132.0535	Asparagine	7.84
aspartate	C4H7NO4	134.0446	133.0375	Aspartic acid	7.87
beta-alanine	C3H7NO2	90.055	89.0477	beta-Alanine	7.97
beta-guanidinopropionate	C4H9N3O2	132.0766	131.0695	3-Guanidinopropanoic acid	7.45
betaine	C5H11NO2	118.0864	117.079	Betaine	8.94
biliverdin	C33H34N4O6	583.2532	582.2478	Biliverdin	1.95
biopterin	C9H11N5O3	238.0922	237.0862	Biopterin	5.14
butyrobetaine	C7H15NO2	146.117	145.1103	3-Dehydroxycarnitine	8.77
carnitine	C7H15NO3	162.1116	161.1052	Carnitine	8.81
C2 carnitine	C9H17NO4	204.1217	203.1158	CAR(2:0)	8.67
C3 carnitine	C10H19NO4	218.1375	217.1314	CAR(3:0)	8.32
C3-DC carnitine	C10H17NO6	248.1121	247.1056	CAR(DC3:0)	9.47
C3-DC-CH3 carnitine	C11H19NO6	262.128	261.1212	CAR(DC3:0(2Me))	8.56
C4 carnitine	C11H21NO4	232.1533	231.1471	CAR(4:0)	8
C4-OH carnitine	C11H21NO5	248.1484	247.142	CAR(4:0(OH))	8.86
C5 carnitine	C12H23NO4	246.1691	245.1627	CAR(5:0)	7.76
C5:1 carnitine	C12H21NO4	244.1535	243.1471	CAR(5:1)	7.85
C6 carnitine	C13H25NO4	260.185	259.1784	CAR(6:0)	7.53
C7 carnitine	C14H27NO4	274.2007	273.194	CAR(7:0)	7.4
C8 carnitine	C15H29NO4	288.2162	287.2097	CAR(8:0)	7.29
C10 carnitine	C17H33NO4	316.2471	315.241	CAR(10:0)	7.08
C12 carnitine	C19H37NO4	344.2783	343.2723	CAR(12:0)	6.88
C12:1 carnitine	C19H35NO4	342.2626	341.2566	CAR(12:1)	6.92
C14 carnitine	C21H41NO4	372.3095	371.3036	CAR(14:0)	6.73
C14:1 carnitine	C21H39NO4	370.2939	369.2879	CAR(14:1)	6.73
C14:2 carnitine	C21H37NO4	368.2783	367.2723	CAR(14:2)	6.79
C16 carnitine	C23H45NO4	400.3408	399.3349	CAR(16:0)	6.6
C16-OH carnitine	C23H45NO5	416.3358	415.3298	CAR(16:0(OH))	7.05
C18 carnitine	C25H49NO4	428.3721	427.3662	CAR(18:0)	6.5
C18:1 carnitine	C25H47NO4	426.3565	425.3505	CAR(18:1)	6.52
C18:1-OH carnitine	C25H47NO5	442.3516	441.3454	CAR(18:1(OH))	6.96
C18:2 carnitine	C25H45NO4	424.3408	423.3349	CAR(18:2)	6.58
C20 carnitine	C27H53NO4	456.4035	455.3975	CAR(20:0)	6.4
C20:4 carnitine	C31H54NO4	448.3408	447.3349	CAR(20:4)	6.47
cadaverine	C5H14N2	103.1231	102.1157	Cadaverine	9.24
carnosine	C9H14N4O3	227.1126	226.1066	Carnosine	9.67
C-glycosyltryptophan	C17H22N2O7	367.1486	366.1427	C-Glycosyltryptophan	7.05
choline	C5H14NO	104.107	104.1075	Choline	8.24
citrulline	C6H13N3O3	176.1019	175.0957	Citrulline	8.3
cotinine N-oxide	C10H12N2O2	193.0957	192.0899	Cotinine N-oxide	6.67
creatine	C4H9N3O2	132.0766	131.0695	Creatine	8.28
creatinine	C4H7N3O	114.0664	113.0589	Creatinine	6.43
cyclohexylamine	C6H13N	100.1121	99.1048	Cyclohexylamine	6.38
cystine	C6H12N2O4S2	241.0299	240.023848	Cystine	8.97
cytidine	C9H13N3O5	244.092	243.0855	Cytidine	5.82
dimethylglycine	C4H9NO2	104.0707	103.0633	Dimethylglycine	8.49
ectoine	C6H10N2O2	143.081	142.0742	Ectoine	8.89
GABA	C4H9NO2	104.0707	103.0633	gamma-Aminobutyric acid	7.58
glutamate	C5H9NO4	148.0599	147.0532	Glutamic acid	7.59
glutamine	C5H10N2O3	147.0758	146.0691	Glutamine	7.97
glutathione reduced	C10H17N3O6S	308.0901	307.0838	Glutathione	7.84
glycine	C2H5NO2	76.0392	75.032	Glycine	7.86
glycocholate	C26H43NO6	466.3153	465.309	Glycocholic acid	5.32
guanidinoacetate	C3H7N3O2	118.0613	117.0538	Guanidoacetic acid	7.81
guanosine	C10H13N5O5	284.0982	283.0917	Guanosine	5.26
hippurate	C9H9NO3	180.0644	179.0582	Hippuric acid	2.64
histamine	C5H9N3	112.0871	111.0796	Histamine	9.11
histidine	C6H9N3O2	156.0761	155.0695	Histidine	9.28
homoarginine	C7H16N4O2	189.1333	188.1273	Homoarginine	9.12
hydroxyproline	C5H9NO3	132.0654	131.0582	Hydroxyproline	7.82
hypotaurine	C2H7NO2S	110.0272	109.0198	Hypotaurine	7.94
imidazole propionate	C6H8N2O2	141.0655	140.058578	Imidazolepropionic acid	7.41
imidazoleacetate	C5H6N2O2	127.0503	126.0429	Imidazoleacetic acid	8.04
inosine	C10H12N4O5	269.0873	268.0808	Inosine	4.81
isoleucine	C6H13NO2	132.1018	131.0946	Isoleucine	7.05
kynurenate	C10H7NO3	190.0486	189.0426	Kynurenic acid	5.23
L-alpha-glutamyl-L-Lysine	C11H21N3O5	276.1547	275.148122	Glu-Lys	9.64
leucine	C6H13NO2	132.1018	131.0946	Leucine	6.92
linoleoyl ethanolamide	C20H37NO2	324.2887	323.2824	Linoleoyl-EA	1.98
lysine	C6H14N2O2	147.1123	146.1055	Lysine	9.29
methionine	C5H11NO2S	150.0577	149.0511	Methionine	6.99
methionine sulfoxide	C5H11NO3S	166.0523	165.046	Methionine sulfoxide	8.58
methyl N-methylanthranilate	C9H11NO2	166.0854	165.078979	Methyl N-methylanthranilate	1.98
methylguanidine	C2H7N3	74.0712	73.064	Methylguanidine	6.75
methylimidazoleacetate	C6H8N2O2	141.0655	140.0586	Methylimidazoleacetic acid	8.88
methylthioadenosine	C11H15N5O3S	298.0959	297.0896	5'-Methylthioadenosine	4.22
N1-acetylspermidine	C9H21N3O	188.1745	187.1685	N1-Acetylspermidine	9.74
N1-methyl-2-pyridone-5-carboxamide	C7H8N2O2	153.0652	152.0586	N1-Methyl-2-pyridone-5-carboxamide	4.3
N4-acetylcytidine	C11H15N3O6	286.1026	285.0961	N4-Acetylcytidine	4.27
N6,N6,N6-trimethyllysine	C9H20N2O2	189.1585	188.1525	N-6-Trimethyllysine	11.14
N6,N6-dimethyllysine	C8H18N2O2	175.143	174.136828	N(6),N(6)-Dimethyl-lysine	10.17
N6-acetyllysine	C8H16N2O3	189.122	188.1161	N6-Acetyllysine	8.34
N6-methyllysine	C7H16N2O2	161.1277	160.1212	N(6)-Methyllysine	9.65
N-acetylaspartate	C6H9NO5	176.0543	175.0481	N-Acetylaspartic acid	4.53
N-acetylhistamine	C7H11N3O	154.0968	153.0902	N-Acetylhistamine	7.69
N-acetylhistidine	C8H11N3O3	198.0835	197.08	N-Acetylhistidine	8.3
N-acetylleucine	C8H15NO3	174.1115	173.1052	N-Acetylleucine	2.86
N-acetylornithine	C7H14N2O3	175.1067	174.1004	N-Acetylornithine	8.35
N-acetylputrescine	C6H14N2O	131.1178	130.1106	N-Acetylputrescine	7.87
N-acetylserotonin	C12H14N2O2	219.1116	218.1055	N-Acetylserotonin	2.6
N-alpha-acetylarginine	C8H16N4O3	217.1284	216.1222	N-Acetylarginine	8.14
N-carbamoyl-beta-alanine	C4H8N2O3	133.0606	132.0535	Ureidopropionic acid	4.1
niacinamide	C6H6N2O	123.0555	122.048	Niacinamide	3.81
N-lauroylglycine	C14H27NO3	258.2058	257.199094	N-Lauroylglycine	2.39
N-methylproline	C6H11NO2	130.0861	129.078979	N-Methyl-proline	8.59
NMMA	C7H16N4O2	189.1333	188.1273	Targinine	9.28
oleoyl glycine	C20H37NO3	340.2835	339.2773	N-Oleoyl glycine	2.4
ornithine	C5H12N2O2	133.097	132.0899	Ornithine	9.18
pantothenate	C9H17NO5	220.1167	219.1107	Pantothenic acid	3.12
pantothenol	C9H19NO4	206.1375	205.1314	Pantothenol	3.83
phenylacetylglycine	C10H11NO3	194.0799	193.0739	Phenylacetylglycine	2.79
phenylalanine	C9H11NO2	166.0854	165.079	Phenylalanine	6.66
phosphocholine	C5H14NO4P	184.0722	183.066	Choline phosphate	10.79
pipecolate	C6H11NO2	130.0861	129.079	Pipecolic acid	7.94
pro-gly	C7H12N2O3	173.0911	172.084793	Pro-Gly	8.45
proline	C5H9NO2	116.0708	115.0633	Proline	8.07
proline-betaine	C7H13NO2	144.1014	143.0946	Proline betaine	9.21
pseudouridine	C9H12N2O6	245.0759	244.0695	Pseudouridine	3.95
putrescine	C4H12N2	89.1073	88.1	Putrescine	9.28
S-adenosylhomocysteine	C14H20N6O5S	385.1276	384.1216	S-Adenosylhomocysteine	8.07
S-adenosylmethionine	C15H23N6O5S	399.1432	399.1451	S-Adenosylmethionine	10.05
SDMA	C8H18N4O2	203.1491	202.143	Symmetric dimethyl-arginine	9.56
serine	C3H7NO3	106.05	105.0426	Serine	7.61
serotonin	C10H12N2O	177.1012	176.095	Serotonin	6.22
S-methyl-L-cysteine-S-oxide	C4H9NO3S	152.038	151.030316	S-Methylcysteine S-oxide	8.6
taurine	C2H7NO3S	126.022	125.0147	Taurine	6.06
thiamine	C12H17N4OS	265.1111	265.1123	Thiamine	9.66
threonine	C4H9NO3	120.0658	119.0582	Threonine	7.53
trigonelline	C7H7NO2	138.0546	137.0477	Trigonelline	8.85
trimethylamine-N-oxide	C3H9NO	76.0756	75.0684	Trimethylamine N-oxide	8.12
tryptophan	C11H12N2O2	205.0958	204.0899	Tryptophan	6.45
tyrosine	C9H11NO3	182.08	181.0739	Tyrosine	6.76
urate	C5H4N4O3	169.0347	168.0283	Uric acid	4.18
urocanate	C6H6N2O2	139.0499	138.0429	Urocanic acid	4.54
valine	C5H11NO2	118.0864	117.079	Valine	7.37
warfarin	C19H16O4	309.1115	308.1049	Warfarin	1.71
xanthine	C5H4N4O2	153.0401	152.0334	Xanthine	3.72
C14:0 LPC	C22H46NO7P	468.3073	467.3012	LPC(14:0)	7.82
C16:1 LPC	C24H48NO7P	494.3233	493.3168	LPC(16:1)	7.74
C16:0 LPC	C24H50NO7P	496.3388	495.3325	LPC(0:0/16:0)	7.68
C18:3 LPC	C26H48NO7P	518.321	517.3168	LPC(18:3)	7.68
C18:2 LPC	C26H50NO7P	520.3391	519.3325	LPC(0:0/18:2)	7.66
C18:1 LPC	C26H52NO7P	522.3549	521.3481	LPC(18:1)	7.61
C18:0 LPC	C26H54NO7P	524.3705	523.3638	LPC(18:0)	7.56
C20:5 LPC	C28H48NO7P	542.3214	541.3168	LPC(20:5)	7.66
C20:4 LPC	C28H50NO7P	544.3394	543.3325	LPC(20:4)	7.6
C20:3 LPC	C28H52NO7P	546.3524	545.3481	LPC(20:3)	7.53
C20:1 LPC	C28H56NO7P	550.3865	549.3794	LPC(20:1)	7.49
C22:6 LPC	C30H50NO7P	568.3377	567.3325	LPC(22:6)	7.43
C22:5 LPC	C30H52NO7P	570.3535	569.3481	LPC(22:5)	7.43
C22:4 LPC	C30H54NO7P	572.3674	571.3638	LPC(22:4)	7.38
C24:0 LPC	C32H66NO7P	608.4634	607.4577	LPC(24:0)	7.26
C16:1 LPC plasmalogen	C24H50NO6P	480.344	479.3376	LPC(P-16:0)/LPC(O-16:1)	7.5
C18:1 LPC plasmalogen A	C26H54NO6P	508.3754	507.3689	LPC(P-18:0)/LPC(O-18:1)_hp_a	7.72
C18:1 LPC plasmalogen B	C26H54NO6P	508.3753	507.3689	LPC(P-18:0)/LPC(O-18:1)_hp_b	7.39
C16:0 LPE	C21H44NO7P	454.2918	453.2855	LPE(16:0)	6.23
C18:3 LPE	C23H42NO7P	476.2738	475.2699	LPE(18:3)	6.23
C18:2 LPE	C23H44NO7P	478.2919	477.2855	LPE(18:2)	6.21
C18:1 LPE	C23H46NO7P	480.3076	479.3012	LPE(18:1)	6.18
C18:0 LPE A	C23H48NO7P	482.3233	481.3168	LPE(18:0)_hp_a	6.16
C18:0 LPE B	C23H48NO7P	482.3232	481.3168	LPE(18:0)_hp_b	7.74
C20:4 LPE	C25H44NO7P	502.2919	501.2855	LPE(20:4)	6.08
C20:0 LPE	C25H52NO7P	510.3547	509.3481	LPE(20:0)	7.62
C22:6 LPE	C27H44NO7P	526.2924	525.2855	LPE(22:6)	6.06
C30:0 PC	C38H76NO8P	706.5335	705.5309	PC(30:0)	6.62
C32:2 PC	C40H76NO8P	730.5341	729.5309	PC(32:2)	6.58
C34:4 PC	C42H76NO8P	754.5323	753.5309	PC(34:4)	6.5
C34:3 PC	C42H78NO8P	756.5461	755.5465	PC(34:3)	6.6
C36:2 PC	C44H84NO8P	786.5942	785.5935	PC(36:2)	6.5
C34:3 PC plasmalogen	C42H80NO7P	742.5706	741.5672	PC(P-34:2)/PC(O-34:3)	6.49
C36:5 PC plasmalogen	C44H80NO7P	766.5681	765.5672	PC(P-36:4)/PC(O-36:5)	6.41
C36:3 PE plasmalogen	C41H78NO7P	728.5546	727.5516	PE(P-36:2)/PE(O-36:3)	5.37
C38:7 PC plasmalogen	C46H80NO7P	790.5687	789.5672	PC(P-38:6)/PC(O-38:7)	6.38
C38:6 PC plasmalogen	C46H82NO7P	792.5841	791.5829	PC(P-38:5)/PC(O-38:6)	6.38
C34:2 PE	C39H74NO8P	716.518	715.5152	PE(34:2)	5.45
C34:0 PE	C39H78NO8P	720.5495	719.5465	PE(34:0)	6.6
C36:4 PE	C41H74NO8P	740.5184	739.5152	PE(36:4)	5.39
C36:2 PE	C41H78NO8P	744.5495	743.5465	PE(36:2)	5.41
C38:6 PE	C43H74NO8P	764.5161	763.5152	PE(38:6)	5.37
C38:4 PE	C43H78NO8P	768.5471	767.5465	PE(38:4)	5.35
C40:6 PE	C45H78NO8P	792.5474	791.5465	PE(40:6)	5.33
C34:3 PE plasmalogen	C39H74NO7P	700.5227	699.5203	PE(P-34:2)/PE(O-34:3)	5.4
C34:2 PE plasmalogen	C39H76NO7P	702.5384	701.5359	PE(P-34:1)/PE(O-34:2)	5.4
C36:5 PE plasmalogen	C41H74NO7P	724.5232	723.5203	PE(P-36:4)/PE(O-36:5)	5.33
C38:7 PE plasmalogen	C43H74NO7P	748.5211	747.5203	PE(P-38:6)/PE(O-38:7)	5.31
C38:6 PE plasmalogen	C43H76NO7P	750.5365	749.5359	PE(P-38:5)/PE(O-38:6)	5.31
C38:5 PE plasmalogen	C43H78NO7P	752.552	751.5516	PE(P-38:4)/PE(O-38:5)	5.3
C40:7 PE plasmalogen	C45H78NO7P	776.5525	775.5516	PE(P-40:6)/PE(O-40:7)	5.27
C14:0 SM	C37H75N2O6P	675.5376	674.5363	SM(d18:1/14:0)	7.18
C16:1 SM	C39H77N2O6P	701.5545	700.5519	SM(d18:1/16:1)	7.14
C16:0 SM	C39H79N2O6P	703.5699	702.5676	SM(d18:1/16:0)	7.12
C18:1 SM	C41H81N2O6P	729.5863	728.5832	SM(d18:1/18:1)	7.06
C18:0 SM	C41H83N2O6P	731.6019	730.5989	SM(d18:1/18:0)	7.05
C20:0 SM	C43H87N2O6P	759.6309	758.6302	SM(d18:1/20:0)	6.97
C22:0 SM	C45H91N2O6P	787.6621	786.6615	SM(d18:1/22:0)	6.93
sphingosine	C18H37NO2	300.2887	299.2824	Sphingosine	5.71
phytosphingosine	C18H39NO3	318.2991	317.293	Phytosphingosine	5.82
sphinganine	C18H39NO2	302.3043	301.2981	Sphinganine	5.73
C16:0 Ceramide (d18:1)	C34H67NO3	538.5191	537.5121	Cer(d18:1/16:0)	1.86
C24:1 ceramide (d18:1)	C42H83NO3	648.6256	649.6373	Cer(d18:0/24:1)	1.8
C34:1 DAG	C37H70O5	617.5103	594.5223	DG(34:1)	1.6
METABOLITES_END
#END