#METABOLOMICS WORKBENCH efahy_20230425_000084 DATATRACK_ID:3981 STUDY_ID:ST002666 ANALYSIS_ID:AN004338 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 Testes
ST:STUDY_TITLE                   	Powder - Untargeted HILIC-Positive
ST:STUDY_SUMMARY                 	The goal of the endurance exercise training study in young adult rats (internal
ST:STUDY_SUMMARY                 	code: PASS1B-06) was to perform exercise training studies in adult (6 month)
ST:STUDY_SUMMARY                 	F344 rats, and from these rats collect as many tissues as feasible in order to
ST:STUDY_SUMMARY                 	provide high quality samples for detailed analysis by chemical analysis sites.
ST:STUDY_SUMMARY                 	Tissues were collected from 10-12 rats sedentary control rats concurrent with
ST:STUDY_SUMMARY                 	the collection of the 8-week training groups. The 8-week training group and
ST:STUDY_SUMMARY                 	controls were from the same cohort and same age at euthanasia (either 8). For
ST:STUDY_SUMMARY                 	the older age group, an additional set of controls (n=5-6) were collected with
ST:STUDY_SUMMARY                 	the 1-2 week training group. Rats were either sedentary or underwent an exercise
ST:STUDY_SUMMARY                 	training program. Rats were exercised on the rodent treadmill 5 days per week
ST:STUDY_SUMMARY                 	using a progressive training protocol designed to exercise the rats at
ST:STUDY_SUMMARY                 	approximately 70% of VO2max as outlined in the Table on the next page. Training
ST:STUDY_SUMMARY                 	was performed no earlier than 10:00 am and no later than 5:00 pm over 5
ST:STUDY_SUMMARY                 	consecutive days per week. Training was initiated with the treadmill set at 70%
ST:STUDY_SUMMARY                 	of VO2 max (see tables) and 5 degrees grade for 20 minutes. The duration of
ST:STUDY_SUMMARY                 	exercise was increased by one minute each day until day 31 of training (start of
ST:STUDY_SUMMARY                 	week 7), when a duration of 50 min was reached. Speed and grade of each training
ST:STUDY_SUMMARY                 	session increased in larger increments due to treadmill parameters. The highest
ST:STUDY_SUMMARY                 	intensity and duration of training began on day 31. This intensity was
ST:STUDY_SUMMARY                 	maintained for the final 10 days of the protocol to ensure steady state had been
ST:STUDY_SUMMARY                 	achieved. If any rats were unable to perform at least 4 days of training per
ST:STUDY_SUMMARY                 	week they were removed from the study and euthanized. It is important to note
ST:STUDY_SUMMARY                 	that the starting treadmill speed varied depending on the sex and age of the
ST:STUDY_SUMMARY                 	rat. The initial and maximum speeds were based on VO2max measurements obtained
ST:STUDY_SUMMARY                 	during the pre-training testing of the compliant rats. Rats assigned to the
ST:STUDY_SUMMARY                 	control group followed a schedule similar to the training group. They were
ST:STUDY_SUMMARY                 	placed in one lane on the treadmill for 15 minutes/day, 5 days per week. The
ST:STUDY_SUMMARY                 	treadmill was set at 0 m/min at an incline that corresponded to the incline
ST:STUDY_SUMMARY                 	being used by the training group.
ST:INSTITUTE                     	Broad Institute
ST:DEPARTMENT                    	Metabolomics Platform
ST:LABORATORY                    	Clish
ST:LAST_NAME                     	Clish
ST:FIRST_NAME                    	Clary
ST:ADDRESS                       	415 Main St, Cambridge, MA 02142
ST:EMAIL                         	clary@broadinstitute.org
ST:PHONE                         	(617) 714-7654
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Rattus norvegicus
SU:TAXONOMY_ID                   	10116
#SUBJECT_SAMPLE_FACTORS:          	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFA01	Group:QC-DriftCorrection | Timepoint:0 hour | Sex:-	raw_file=0192m_MoTrPAC_PASS1B_HP-PREFA01.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFB01	Group:QC-Pooled | Timepoint:0 hour | Sex:-	raw_file=0192n_MoTrPAC_PASS1B_HP-PREFB01.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_Sed01	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0192o_MoTrPAC_PASS1B_HP-Sed01-TES.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_Sed02	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0192p_MoTrPAC_PASS1B_HP-Sed02-TES.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_IPE01	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0192q_MoTrPAC_PASS1B_HP-IPE01-TES.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_IPE02	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0192r_MoTrPAC_PASS1B_HP-IPE02-TES.raw
SUBJECT_SAMPLE_FACTORS           	BC49E4EF-E2FE-4269-BAF0-461F768BD95D	90217016303	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0193_MoTrPAC_PASS1B_HP-90217016303-TES.raw
SUBJECT_SAMPLE_FACTORS           	0BD282C7-7832-4581-9089-08A32D557034	90218016303	Group:Training | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0194_MoTrPAC_PASS1B_HP-90218016303-TES.raw
SUBJECT_SAMPLE_FACTORS           	955498F4-70A0-4D50-A2BA-619A8FED8FEF	90222016303	Group:Training | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0195_MoTrPAC_PASS1B_HP-90222016303-TES.raw
SUBJECT_SAMPLE_FACTORS           	CFE06932-9314-4BCC-B2D9-73883D5FCDFB	90223016303	Group:Training | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0196_MoTrPAC_PASS1B_HP-90223016303-TES.raw
SUBJECT_SAMPLE_FACTORS           	3719CB62-B551-49BE-94A0-E51DFE13D30D	90225016303	Group:Training | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0197_MoTrPAC_PASS1B_HP-90225016303-TES.raw
SUBJECT_SAMPLE_FACTORS           	F65955CE-E49F-48C7-B861-02A2FDF6F9B8	90227016303	Group:Training | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0198_MoTrPAC_PASS1B_HP-90227016303-TES.raw
SUBJECT_SAMPLE_FACTORS           	0559B193-BED3-4170-B045-10A2B6441CB6	90229016303	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0199_MoTrPAC_PASS1B_HP-90229016303-TES.raw
SUBJECT_SAMPLE_FACTORS           	90CFE5A4-76FE-4458-A2B1-A66F0B60118E	90232016303	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0200_MoTrPAC_PASS1B_HP-90232016303-TES.raw
SUBJECT_SAMPLE_FACTORS           	F0D83B29-8EFA-4CDE-B1AA-2358AC220ECF	90237016303	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0201_MoTrPAC_PASS1B_HP-90237016303-TES.raw
SUBJECT_SAMPLE_FACTORS           	FCE9ABE6-B60B-4934-BAE5-56AF8B11ECEC	90239016303	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=0202_MoTrPAC_PASS1B_HP-90239016303-TES.raw
SUBJECT_SAMPLE_FACTORS           	22D700B9-EDD0-4BC8-8155-EB9C39417F81	90280016303	Group:Training | Timepoint:4 weeks of training | Sex:Male	raw_file=0203_MoTrPAC_PASS1B_HP-90280016303-TES.raw
SUBJECT_SAMPLE_FACTORS           	1CA4210C-3CE6-4A5A-996B-673EBDEB3B81	90281016303	Group:Training | Timepoint:4 weeks of training | Sex:Male	raw_file=0204_MoTrPAC_PASS1B_HP-90281016303-TES.raw
SUBJECT_SAMPLE_FACTORS           	9F3E1040-D409-421E-B635-2572DC20ED89	90283016303	Group:Training | Timepoint:4 weeks of training | Sex:Male	raw_file=0205_MoTrPAC_PASS1B_HP-90283016303-TES.raw
SUBJECT_SAMPLE_FACTORS           	569A9229-04E8-414A-A195-FE9E8F1B66AB	90289016303	Group:Training | Timepoint:4 weeks of training | Sex:Male	raw_file=0206_MoTrPAC_PASS1B_HP-90289016303-TES.raw
SUBJECT_SAMPLE_FACTORS           	E4271AF1-899A-4A65-9D8D-BF18CEE3F1CF	90292016303	Group:Training | Timepoint:4 weeks of training | Sex:Male	raw_file=0207_MoTrPAC_PASS1B_HP-90292016303-TES.raw
SUBJECT_SAMPLE_FACTORS           	6D680EA2-C62B-4A35-8B6E-2ED6A79CB017	90421016303	Group:Training | Timepoint:1 week of training or control time | Sex:Male	raw_file=0208_MoTrPAC_PASS1B_HP-90421016303-TES.raw
SUBJECT_SAMPLE_FACTORS           	53F914B0-FD4F-4340-84A6-48341EAB3798	90422016303	Group:Training | Timepoint:1 week of training or control time | Sex:Male	raw_file=0209_MoTrPAC_PASS1B_HP-90422016303-TES.raw
SUBJECT_SAMPLE_FACTORS           	D350D633-8D95-4783-99F2-BB8294D2EC32	90423016303	Group:Training | Timepoint:1 week of training or control time | Sex:Male	raw_file=0210_MoTrPAC_PASS1B_HP-90423016303-TES.raw
SUBJECT_SAMPLE_FACTORS           	0DBFEB04-1B58-43CF-BAFD-9AA9915B67F6	90426016303	Group:Training | Timepoint:1 week of training or control time | Sex:Male	raw_file=0211_MoTrPAC_PASS1B_HP-90426016303-TES.raw
SUBJECT_SAMPLE_FACTORS           	10E282EB-1DBA-406E-BD5D-81027083A01D	90430016303	Group:Training | Timepoint:1 week of training or control time | Sex:Male	raw_file=0212_MoTrPAC_PASS1B_HP-90430016303-TES.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFA02	Group:QC-DriftCorrection | Timepoint:0 hour | Sex:-	raw_file=0212a_MoTrPAC_PASS1B_HP-PREFA02.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFB02	Group:QC-Pooled | Timepoint:0 hour | Sex:-	raw_file=0212b_MoTrPAC_PASS1B_HP-PREFB02.raw
SUBJECT_SAMPLE_FACTORS           	4E974304-21EB-42E8-A729-A7FB6B406E64	90439016303	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=0213_MoTrPAC_PASS1B_HP-90439016303-TES.raw
SUBJECT_SAMPLE_FACTORS           	6527EC12-E7EB-4F17-BF0A-0AC7CD1819A0	90441016303	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=0214_MoTrPAC_PASS1B_HP-90441016303-TES.raw
SUBJECT_SAMPLE_FACTORS           	AEB1611A-F29E-43F8-B9F3-A2BC4F9EB504	90444016303	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=0215_MoTrPAC_PASS1B_HP-90444016303-TES.raw
SUBJECT_SAMPLE_FACTORS           	FDA87A8D-3634-4C42-9A1A-0EA03B58BB01	90449016303	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=0216_MoTrPAC_PASS1B_HP-90449016303-TES.raw
SUBJECT_SAMPLE_FACTORS           	CDCFA3F1-07ED-4737-A36D-15EFEC325AA5	90450016303	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=0217_MoTrPAC_PASS1B_HP-90450016303-TES.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_Sed03	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0217a_MoTrPAC_PASS1B_HP-Sed03-TES.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_Sed04	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0217b_MoTrPAC_PASS1B_HP-Sed04-TES.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_IPE03	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0217c_MoTrPAC_PASS1B_HP-IPE03-TES.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_IPE04	Group:QC-Reference | Timepoint:0 hour | Sex:-	raw_file=0217d_MoTrPAC_PASS1B_HP-IPE04-TES.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFA03	Group:QC-DriftCorrection | Timepoint:0 hour | Sex:-	raw_file=0217e_MoTrPAC_PASS1B_HP-PREFA03.raw
SUBJECT_SAMPLE_FACTORS           	-	QC_PREFB03	Group:QC-Pooled | Timepoint:0 hour | Sex:-	raw_file=0217f_MoTrPAC_PASS1B_HP-PREFB03.raw
#COLLECTION
CO:SAMPLE_TYPE                   	Spleen
#TREATMENT
TR:TREATMENT_SUMMARY             	-
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Tissue samples (10 mg) were homogenized in 300 µL of 10/67.4/22.4/0.18 (v/v/v/v)
SP:SAMPLEPREP_SUMMARY            	water/acetonitrile/methanol/formic acid containing stable isotope-labeled
SP:SAMPLEPREP_SUMMARY            	internal standards (0.18 ng/µL valine-d8, Isotec; 0.18 ng/µL phenylalanine-d8,
SP:SAMPLEPREP_SUMMARY            	Cambridge Isotope Laboratories) using a TissueLyserII bead mill (20 Hz, 2 X
SP:SAMPLEPREP_SUMMARY            	2min; QIAGEN). The samples were place in a -80?C freezer for one hour and then
SP:SAMPLEPREP_SUMMARY            	centrifuged for 10 min (9000g, 4?C). 100uL of each supernatent was transferred
SP:SAMPLEPREP_SUMMARY            	to a de-activated inserts within an autsampler vial (Waters).
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Extracts (10 µL) were injected onto a 150 x 2.1 mm Atlantis HILIC column
CH:CHROMATOGRAPHY_SUMMARY        	(Waters). The column was eluted isocratically at a flow rate of 250 µL/min with
CH:CHROMATOGRAPHY_SUMMARY        	5% mobile phase A (10 mM ammonium formate and 0.1% formic acid in water) for 1
CH:CHROMATOGRAPHY_SUMMARY        	minute followed by a linear gradient to 40% mobile phase B (acetonitrile with
CH:CHROMATOGRAPHY_SUMMARY        	0.1% formic acid) over 10 minutes
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Shimadzu Nexera X2
CH:COLUMN_NAME                   	Waters Atlantis HILIC (150 x 2.1mm,3um)
CH:SOLVENT_A                     	100% water; 0.1% formic acid; 10 mM ammonium formate
CH:SOLVENT_B                     	100% acetonitrile; 0.1% formic acid
CH:FLOW_GRADIENT                 	The column was eluted isocratically at a flow rate of 250 µL/min with
CH:FLOW_GRADIENT                 	5% mobile phase A for 1 minute followed by a linear gradient to 40% mobile phase B
CH:FLOW_GRADIENT                 	over 10 minutes
CH:FLOW_RATE                     	250 µL/min
CH:COLUMN_TEMPERATURE            	-
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_TYPE               	Orbitrap
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	High resolution, accurate mass data were acquired using a system comprised of a
MS:MS_COMMENTS                   	Shimadzu Nexera X2 U-HPLC (Shimadzu Corp.; Marlborough, MA) coupled to a Q
MS:MS_COMMENTS                   	Exactive hybrid quadrupole orbitrap mass spectrometer (Thermo Fisher Scientific;
MS:MS_COMMENTS                   	Waltham, MA). MS analyses were carried out using electrospray ionization in the
MS:MS_COMMENTS                   	positive ion mode using full scan analysis over 70-800 m/z at 70,000 resolution
MS:MS_COMMENTS                   	and 3 Hz data acquisition rate. Other MS settings were: sheath gas 40, sweep gas
MS:MS_COMMENTS                   	2, spray voltage 3.5 kV, capillary temperature 350°C, S-lens RF 40, heater
MS:MS_COMMENTS                   	temperature 300°C, microscans 1, automatic gain control target 1e6, and maximum
MS:MS_COMMENTS                   	ion time 250 ms. Raw data were processed using TraceFinder software (Thermo
MS:MS_COMMENTS                   	Fisher Scientific; Waltham, MA) and Progenesis QI (Nonlinear Dynamics; Newcastle
MS:MS_COMMENTS                   	upon Tyne, UK). The identities of 202 profiled metabolites were confirmed using
MS:MS_COMMENTS                   	reference standards.
MS:MS_RESULTS_FILE               	ST002666_AN004338_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	90217016303	90218016303	90222016303	90223016303	90225016303	90227016303	90229016303	90232016303	90237016303	90239016303	90280016303	90281016303	90283016303	90289016303	90292016303	90421016303	90422016303	90423016303	90426016303	90430016303	QC_PREFA02	QC_PREFB02	90439016303	90441016303	90444016303	90449016303	90450016303	QC_Sed03	QC_Sed04	QC_IPE03	QC_IPE04	QC_PREFA03	QC_PREFB03
phenylalanine-d8	744628	743949	730509	726780	721324	718224	790092	700981	740596	725931	737903	801655	777443	710361	697579	789269	794903	764124	742374	846422	773864	703745	769807	733296	700808	800144	744628	748010	749416	750687	742078	817316	711318	591049	597734	701489	709470	744628	760353
valine-d8	467632	459904	454624	450824	458564	445789	504311	456495	503165	479697	481742	485766	506141	471760	431188	500441	508827	477522	467855	519697	464445	425002	463309	437850	429751	482398	467632	464370	447052	452435	462973	499753	424822	369716	373563	438067	436420	467632	467492
1-methyladenosine	54528	53151	58010	54430	64184	66453	50106	52133	41262	48874	42000	49968	56732	53602	48511	54997	58381	50548	50935	59669	56171	57882	53592	49189	47800	52702	54528	54328	54517	62061	41327	61676	50599	50720	48984	62439	60751	54528	54848
1-methylguanosine	1184435	1218407	1359881	1262419	2282343	2342250	1016856	918725	881257	1121094	1052868	1333970	1480950	1018488	1326919	1103473	1425647	1024064	1001646	1576124	1382579	1212520	1084222	1099345	968257	1185689	1184435	1174794	1351220	1635829	807059	1570934	1073641	1120578	1200591	1471048	1438086	1184435	1234943
1-methylhistamine	194	178	672	557	769	915	59	135	103	60	375	243	196	159	49	106	93	128	265	418	442	51	301	550	259	193	194	299	400	500	178	213	274	632	625	689	505	194	148
1-methylnicotinamide	160740	158525	54150	53713	73207	70709	146637	150046	123291	151133	160473	193143	160246	166158	155670	152907	133216	167566	135094	160129	183204	167915	168901	140924	167747	144643	160740	155049	164365	191225	135281	155487	156858	56298	57807	53773	56070	160740	160255
21-deoxycortisol	15101	12549	36302	35092	72637	70100	4196	9920	3783	8352	10435	15835	9634	5978	nan	19278	15983	16365	5025	15028	36686	40509	25590	19941	12346	26668	15101	12911	15471	16406	12281	21099	24808	62023	66989	44124	37075	15101	10953
2'-deoxyadenosine	911531	917958	692529	686752	1313550	1311716	998776	831535	267941	1110350	711701	972185	501155	529202	1065732	1059553	1126969	952338	924674	1042708	902561	709045	1041451	780417	671815	747557	911531	879490	1054315	1211362	678762	1566855	768664	624401	628878	831396	900824	911531	872034
2'-deoxycytidine	803946	820240	832016	832169	1044611	997830	766457	854209	588219	670726	627452	865116	771443	645599	882779	739274	755254	804582	835464	966068	926011	899901	867616	802343	807232	842738	803946	800473	917979	1016875	713367	973158	720584	679172	684677	893358	878876	803946	786488
3-methylhistamine	92910	101804	117175	85458	163297	181091	78205	111052	46775	124384	80378	114166	122754	90232	97646	71833	120005	76173	107642	140990	122457	96826	122988	60833	64824	89670	92910	117424	111511	151171	58537	120688	69713	75838	64845	76708	98580	92910	70013
3-methylhistidine	284940	285037	303526	299942	431799	417114	247252	292677	193044	327196	268393	323306	370973	269133	289490	250952	346245	259843	314443	324277	324956	303768	336473	230870	230292	265980	284940	279863	308974	367430	211835	320568	258471	236581	241553	319930	316416	284940	284716
4-guanidinobutanoate	4917	4228	7690	9266	13489	13961	3548	3299	3818	4039	4581	6700	4964	4149	5336	5344	5110	4475	4192	6715	7272	5178	4571	3722	3297	4352	4917	5295	4503	6310	3554	6855	4043	6286	6019	10465	10266	4917	4895
4-pyridoxate	69853	68953	136008	135519	223801	221998	86131	48510	49743	67836	62750	84112	76770	70160	64246	87143	64545	47105	43817	97284	75654	72435	63563	91772	63252	73111	69853	71017	61671	106605	46186	83820	62590	137765	141853	137615	138941	69853	68524
5-hydroxytryptophol	4323	4481	16867	19986	7589	7870	2458	4044	10190	2546	1107	9341	3534	2590	6848	4105	4646	3451	2732	4067	8628	4779	3957	4115	7670	2985	4323	5314	3932	5879	2360	5867	6749	6916	6780	6441	6122	4323	4552
5-methylcytidine	153111	149281	157583	156553	209795	198928	129612	165466	92761	145127	116678	169447	147017	127303	171235	145936	163291	142821	152077	192101	176996	170482	163092	134012	154447	160641	153111	148736	177181	206898	128830	195773	133450	125705	128344	178836	172389	153111	145431
5-methylcytosine	180972	182215	140699	142174	182899	170510	136646	200378	166601	241790	208231	253033	142821	133768	162247	154093	284799	180034	144608	240576	212267	177350	131343	148754	139962	153997	180972	179109	129701	206588	109674	216811	111164	117729	121550	147969	151471	180972	180201
7-methylguanine	79905	77770	93513	95990	154793	149827	62456	71100	54841	74972	68482	88384	90817	65171	90713	80450	91454	78639	77647	102066	95493	86916	78009	70273	70578	74892	79905	77792	81204	99964	52345	103896	69592	84348	84637	107006	102561	79905	78569
acetylcholine	117932	120036	110914	111970	152656	150145	119587	129249	83127	130252	100040	170545	102107	103644	111062	110177	142431	113141	133626	157816	121423	130816	109553	97956	83535	87356	117932	119712	145531	130864	85139	171695	98384	82318	80014	109556	110752	117932	114911
acisoga	6050	6531	15949	16704	23164	23451	7103	5059	4160	4595	4165	5073	8780	5844	7371	5334	6041	5035	7164	7326	7381	6525	7119	6373	5443	5131	6050	6189	6246	6822	5898	7788	6036	13303	13439	16604	16934	6050	5847
adenosine	8143913	8164405	8899547	8660625	11007864	10815408	9267970	8539871	6932014	7837703	7716537	8422317	9730604	8361606	7621306	7608667	8312115	7588475	8080750	9317955	8828280	9477922	7708965	6284053	6631244	7356524	8143913	7808441	6932447	9200528	5666627	8264790	5651315	6711368	6842510	9565429	9579344	8143913	8002901
ADMA	14036671	13786027	14326103	15115719	24642411	22373690	11676620	12159278	9565429	14274569	12227180	15884707	18697958	13531309	13328684	12594694	16125612	13725042	13180295	18769883	18364405	17198623	14739002	12501701	12124377	15338699	14036671	13905601	15943722	19437213	10304072	18297078	13874259	11075159	11176048	16432325	14782383	14036671	13845247
ala-ala	2723044	2719595	1493093	1420718	2069980	2026549	1393394	1495186	1820793	1833670	1766623	1982062	2188066	2037681	2076292	2849440	3330391	2789206	2288779	2778007	3273453	2447194	3447740	3465962	3377092	3675660	2723044	2715986	3834292	3587386	3136750	4093345	1744846	1280610	1281065	1650707	1905834	2723044	2630586
alanine	927712	942985	1100573	1103851	1593584	1546013	810928	849540	741815	933449	905244	1074614	992972	850873	1019487	941766	1070296	870646	836185	1172824	1084540	1016667	930517	833014	840392	936821	927712	939760	954988	1177489	700926	1053665	833231	914797	918603	1166525	1147737	927712	917252
allantoin	59594	57536	77446	79040	174588	169845	43304	55170	44097	56360	58911	75654	64553	52776	58932	57711	64805	63225	61127	79921	80968	66671	64305	55813	58824	62173	59594	59887	63587	80979	48240	72782	55331	95399	97409	92015	93299	59594	60036
alpha-glycerophosphocholine	92446321	91863498	102031595	102535811	128707556	128974068	79765373	92138326	72944762	92690787	86803496	91514077	93680818	81766497	99460829	91230060	96634363	85185277	85136166	101285586	101369557	97522734	94511595	85863000	81169813	93038842	92446321	92086984	96209504	107886164	72987822	106395553	81177456	92216505	93465874	108019619	107255750	92446321	92789410
anserine	9090	9577	20334	19935	184217	178971	7545	9910	9659	10400	10765	15640	15361	11659	8757	11739	6642	9569	10772	8548	10653	8092	15670	13125	8383	6041	9090	12050	11009	12193	6634	8590	6772	140216	145954	154818	159030	9090	9385
arachidoyl ethanolamide	40820	43760	14764	17974	19088	17203	18682	10189	96642	120758	110062	22016	115753	78147	6056	186530	111534	26426	18535	71013	15709	26466	12887	11246	8469	23490	40820	45305	26674	24276	16561	21043	84112	15888	12725	12392	12988	40820	47972
arginine	4843047	4978394	5061569	5117520	6313761	6374930	4317959	4996271	4118793	4946833	4909464	6255030	5234911	4418796	5070020	4516195	5246872	4924493	4429389	5630390	5618282	5079281	4917013	4168580	4303793	4726489	4843047	4933518	5136505	6117948	3821632	6093916	4196618	4003950	3945752	5266845	5216329	4843047	4867691
asparagine	215356	212783	232143	235482	333013	338099	200657	204519	171728	207640	191483	240435	235040	194509	223901	220057	240480	204440	199254	262998	237456	224155	213270	189468	193856	222223	215356	219857	226870	269916	166861	251121	196211	219260	218516	250038	253104	215356	218310
aspartate	375481	385297	415889	420861	460849	462323	305431	322137	279684	350908	344804	374862	375048	334698	408873	374372	407736	385810	334079	457833	439325	397785	381896	330810	360021	399054	375481	371446	397532	460701	323747	449877	336575	286347	284202	436580	449277	375481	370968
beta-guanidinopropionate	60721	60906	56582	60727	44209	45759	62527	51851	52149	61698	55026	79106	62722	65085	58534	72390	74128	61466	60389	74420	60092	58473	51829	39930	42271	52729	60721	56657	52690	68316	43268	60129	45750	51460	50683	49505	52417	60721	61745
betaine	86699616	87203445	91269175	91350053	98855472	99644069	81785693	85063791	77558531	85220162	84272725	88631056	87297593	80572625	89696616	87401434	88717772	84678581	83362710	91102024	91082090	88038161	86229517	82580193	83523337	87217122	86699616	87593672	88201315	93248825	80127074	93377416	82166349	83537925	83622298	92935989	91842338	86699616	86139001
biliverdin	954019	891514	2296490	2396562	2270043	2465724	827822	675234	1373081	616642	473265	1944925	1130887	574881	678244	678864	865785	677212	570668	740563	2020413	1191663	1209972	498277	826696	958628	954019	1072755	1164016	1420775	669634	1733723	1399892	1383289	1257876	1083158	1189867	954019	1045264
butyrobetaine	2606817	2598281	2799447	2761340	3798674	3765931	2203799	2403198	2004300	2556930	2491429	2921009	2736342	2337917	2730198	2617262	2945381	2538247	2440138	3208349	2979544	2732047	2493870	2211149	2292469	2530628	2606817	2572126	2658398	3056227	1961978	3059157	2215743	2293528	2289692	2983422	3003939	2606817	2560326
N-acetylgalactosamine	367123	363605	373737	371051	530925	495957	324423	371783	277228	363689	346493	384664	402160	344432	416470	362707	384083	316922	330595	422338	390890	375403	356094	320816	325962	366622	367123	372860	381975	477357	268780	451295	309923	311768	311791	420099	388220	367123	358597
carnitine	46577313	46753441	50706281	50345930	68454535	68508639	42626831	43928165	35977729	44479575	43963839	47266919	49938453	42279519	48369641	44745368	49719730	47075062	41291589	50396123	51428619	46419448	45868692	40852477	43576567	46917567	46577313	46055907	46303156	57464089	38887365	51177809	44384192	49572179	49292336	52000365	52242020	46577313	45795341
C2 carnitine	56342073	55634189	58542959	58377076	76930272	76937304	50521342	50787780	37165225	52554328	48451918	56988530	55272632	50170304	58506999	55064591	61544632	52753143	56434435	68858015	63310450	61011344	58484667	48565650	50956546	55608678	56342073	56254915	60274995	67708293	47076552	67876766	51379904	51941110	51880962	59759819	60259720	56342073	56019393
C3 carnitine	541785	553133	578005	581803	722732	704462	376003	452922	330974	500316	499168	517213	424895	406148	505651	450322	573648	462359	555133	678121	580596	520202	566954	481623	610397	602230	541785	529191	619615	544497	744923	569672	525744	481572	490306	549778	542424	541785	527239
C3-DC carnitine	1062720	1043861	1133335	1152998	1696387	1711509	929304	911241	694801	967457	936778	1093014	1192730	911240	1254346	1144365	1252562	1130037	1001125	1336317	1232927	1264524	1157673	909599	1052550	1155984	1062720	1095828	1067656	1452575	843894	1383793	1031700	986229	993794	1263719	1273378	1062720	1071103
C3-DC-CH3 carnitine	301590	301232	412814	421444	642486	642682	269693	249018	219858	259406	262183	266001	502534	391431	322790	323578	344043	270331	231503	336048	352038	324383	288814	201643	202579	280411	301590	296960	382616	536525	165359	362707	214334	316965	310260	479928	500149	301590	293697
C4 carnitine	2688255	2727389	3479104	3422886	6388134	6095045	2527392	2337223	1503724	2459908	2444277	2953342	2154703	2208916	2847556	2684425	3040544	2638729	2738702	3465780	3269399	2809942	2846148	2358243	2542259	2859028	2688255	2665808	2879770	3378266	2192881	3119278	2349999	3642163	3599036	3467163	3671689	2688255	2627131
C4-OH carnitine	408952	424626	419893	409498	465582	454800	621984	427120	338229	347896	313209	358040	603370	486902	365738	328480	352575	270008	522048	467086	370932	490303	494388	268212	309350	324733	408952	396635	584672	379374	365222	404767	358360	317409	313915	402018	393013	408952	404511
C5 carnitine	447812	450644	653724	658850	3003446	2985655	466207	394804	325373	442223	460150	610165	393395	368596	517977	490793	562374	440811	417743	584609	470345	424526	387228	397566	454879	442059	447812	442028	421008	591508	323037	459743	323463	1604876	1620750	678624	682526	447812	437003
C6 carnitine	25108	27077	37384	32879	53058	48326	20679	25126	13699	23949	19007	32751	17543	17841	32544	31153	28604	25019	31609	36586	31436	26877	29788	30587	27595	20735	25108	26084	28021	34084	23548	30633	20242	35938	35026	29270	28226	25108	24779
C7 carnitine	17884	17696	24891	24429	108251	108517	12186	13097	11119	17434	17726	20731	14846	13561	18403	19172	23768	14975	20195	27164	19780	21842	18737	14740	15932	20049	17884	17754	20897	23011	13448	19009	13216	56044	56969	28523	26344	17884	18014
C8 carnitine	33757	33013	40186	40446	64118	64229	23831	21876	20931	25509	24540	28803	31438	28554	25325	32300	31954	28090	32100	41991	41308	38778	37813	29738	30072	37382	33757	31750	41247	47631	29023	42501	37388	39608	38475	42443	38955	33757	32667
C10 carnitine	37765	38407	44501	40197	67012	65523	25726	27416	20674	25080	26231	30504	40278	33615	35310	35436	36350	30689	37978	44952	49554	42388	42971	37281	39184	44500	37765	41559	59575	55889	33819	48695	41392	39847	38794	46343	46312	37765	39478
C12 carnitine	114169	109949	126361	126539	170580	176503	87336	86413	57974	79381	80634	96018	112647	101407	117595	112710	125284	95253	117029	144726	152102	132633	125558	100488	103536	125502	114169	117397	159233	165623	93120	153566	119465	100458	97920	143005	146298	114169	122749
C12:1 carnitine	826480	839934	1145744	1124913	1662059	1619019	671925	599859	474309	616518	591122	790411	811763	673415	762068	732629	838048	646265	761985	1056493	1061232	782629	891962	656050	780430	865243	826480	788672	1214045	1097537	680735	1042108	999103	934506	986897	1212785	1333884	826480	917062
C14 carnitine	440469	440151	472318	467324	642541	662214	382293	352663	242292	352830	339016	381777	463850	404614	426137	446697	457146	382809	467849	553717	564636	522186	487173	415568	418649	514996	440469	466309	601004	619072	393662	555343	443179	365584	361888	522167	518707	440469	447660
C14:1 carnitine	109515	104733	130244	135844	218465	221426	94534	84441	60022	80334	78281	93083	98603	87081	98701	107238	116032	87163	107469	135535	141898	119152	135275	102321	105275	119600	109515	116053	153545	157070	99475	137349	126515	126428	126377	142664	140095	109515	110460
C14:2 carnitine	35742	35078	48943	50966	87381	85747	30322	28003	22043	26634	24004	31827	32424	27841	30577	33074	35065	26956	35311	44864	46306	36519	41781	35278	33808	39330	35742	35929	48282	52185	31251	46068	42774	49199	48816	51855	52586	35742	37453
C16 carnitine	2127540	2200812	2259712	2174486	3206116	3175316	1944979	1919479	1326422	1816221	1798462	1866253	2415867	2118010	2083077	2225976	2278170	1699452	2124266	2412061	2382886	2447299	2194737	2063659	1932515	2368512	2127540	2147461	2807640	2821770	1950112	2535183	2046596	1914845	1949569	2337768	2301647	2127540	2122364
C16-OH carnitine	53990	47542	42002	44189	46786	47529	33785	40615	23159	31052	30530	29302	48659	45289	48990	60247	49761	43954	55272	65392	61680	62904	53997	51046	47398	65329	53990	55733	85469	57753	49748	75928	61178	30544	26511	49260	49282	53990	54490
C18 carnitine	444211	444284	365679	381753	469570	494896	449558	436749	338106	425897	396555	409803	528624	510524	405631	527711	429644	353417	485662	455759	445428	491817	430067	457498	419979	512491	444211	458391	574858	451248	483837	495849	442761	393284	391678	371405	360937	444211	438999
C18:1 carnitine	643355	647904	693038	710063	972017	958660	701362	595134	492937	559368	597345	557071	696161	663518	582647	659288	605866	490267	640034	625239	625961	669309	673130	654774	622319	720075	643355	633981	830151	759724	675458	642519	659659	750411	749188	663606	651857	643355	618651
C18:1-OH carnitine	606438	584324	581004	577317	775635	833650	339080	395986	214032	373740	401463	445619	662610	493285	590964	649923	629848	471415	661639	1015256	818319	718636	741400	473567	458469	748934	606438	610940	928781	778577	478917	953631	724855	337791	351334	692613	727205	606438	670774
C18:2 carnitine	343862	341648	440306	447840	733166	728794	476138	359976	306852	308079	315339	382346	339020	304057	277721	327712	333945	257696	311989	337164	364416	344705	368514	328189	317463	363034	343862	354762	438561	433200	303124	357543	348694	538626	552008	447859	458804	343862	348137
C20 carnitine	851281	975023	897730	777206	805439	952870	2080311	1202656	1116603	1186873	932800	1311219	1608577	1254084	625663	773296	783284	555591	858221	680688	566480	675849	719139	530949	396124	640522	851281	731529	635710	544079	435823	869424	616656	355931	420847	545503	486126	851281	726754
C20:4 carnitine	403973	387924	387847	407692	519935	520782	596135	429726	363451	328370	348473	356059	350747	395579	370205	391230	395569	309284	347050	406813	392372	397501	440442	414591	386759	466182	403973	426622	465397	464086	357117	447610	441563	457394	475901	404050	398785	403973	404015
cadaverine	698	526	779	720	757	785	432	812	480	721	645	547	545	512	532	651	592	556	846	578	578	692	609	697	655	617	698	787	717	602	435	896	601	848	918	1266	970	698	821
C-glycosyltryptophan	34089	32727	30648	31130	48744	44178	27826	26997	20606	25960	25480	37018	33852	28726	39470	33285	42356	35866	32526	45034	42398	37457	38170	31595	31578	35159	34089	38985	42377	49778	25801	44846	32086	28135	24047	38455	38164	34089	35092
choline	13888110	13703069	13240006	13408384	16725341	16882923	13471418	13219667	12487723	13635876	13097405	15284381	15461570	13296156	13638061	13090095	14230454	12959863	12919772	14974747	14934154	13684147	12311429	12070936	12443714	13180448	13888110	13536838	13733195	15336727	11399858	15281256	13230350	11870878	11777994	13848344	13972055	13888110	13831542
creatine	113299439	112767666	119610158	119226489	136317077	136217723	104952093	109020963	95682678	110538575	109084887	112546891	118025714	107732393	121148094	113939760	119456938	109393120	109691286	125173552	120737731	117583532	113053549	106624330	108400000	114234375	113299439	113259968	115509302	125118413	100386106	125003320	104749440	109352163	110285339	123988429	125099804	113299439	113126610
creatinine	3993082	4170026	4269380	4387352	5426862	5514442	3823351	4134090	3796540	4119785	4317158	4586918	4412959	4089078	3700888	3766310	3927394	3658376	3848198	4416339	4380355	4013168	3838266	3702780	3748490	3889712	3993082	4046318	4259818	4700048	3743997	4942667	3874389	3563447	3685979	4263349	4266006	3993082	4022949
cyclohexylamine	185957	190477	93613	98330	190245	188440	57555	823242	17406	23223	32517	34478	39177	42624	932241	23353	26137	35657	45902	48744	47728	47732	71837	731413	700863	84155	185957	185053	56872	59028	63000	86804	27087	117260	118215	163766	159606	185957	188272
cytidine	2512863	2486452	2459968	2409292	3291693	3120089	2495766	2581585	2113742	2492542	2201546	2800964	2760609	2244216	2694720	2477895	2751455	2436757	2505056	2892902	2623426	2651360	2433833	2091825	2090742	2257078	2512863	2499234	2474754	2850906	1809736	2892256	2171137	2104308	2155200	2695766	2632078	2512863	2510276
diacetylspermine	15055	16329	17122	18944	23201	24620	12665	14966	12463	15211	12827	15819	16332	14272	16847	14558	18059	13885	12009	17556	18890	16824	15855	13834	12299	15822	15055	15477	17575	19540	11601	20602	11889	13397	13629	19558	20513	15055	15267
dimethylglycine	93788	92110	84203	83263	129539	129878	87541	79192	70573	87226	86629	97274	96301	81766	101949	99222	98103	87111	82078	112018	115704	97547	92994	82110	80287	88933	93788	90267	100685	122457	71848	113856	87720	75292	73625	88535	91636	93788	92398
ectoine	8668	8154	17043	20773	20510	16144	8836	6919	6329	7207	7486	9149	8194	7279	6293	6070	2372	5590	6501	7119	10544	6693	7765	7800	7799	6923	8668	6847	6103	7061	7527	9175	10026	18097	17784	17770	20042	8668	10082
glutamate	2412045	2390406	2580398	2531831	3156228	3124658	2098417	2245503	1921908	2336399	2247742	2335471	2523087	2269494	2508220	2451844	2545495	2293497	2309893	2806324	2720296	2531792	2445412	2212806	2252702	2501346	2412045	2413693	2509353	2847854	2112538	2808677	2222221	2124498	2150820	2743923	2735466	2412045	2403093
glutamine	4437793	4456132	4740148	4659869	7881723	7540541	4293801	4137101	3355935	4259650	3773344	4670642	5210367	4364701	4550596	4729175	4962171	3957773	4323519	5239051	4784296	4703729	4639525	4032915	3796403	4435937	4437793	4409055	4673927	5524456	3301972	5014906	3886485	4646280	4673613	4877613	4968345	4437793	4278378
glutathione reduced	27644929	27267592	27773362	28783985	37396325	37453128	24510183	23274085	22339339	29522170	27093834	28502813	30176728	27072615	30006489	30614125	33134365	27805891	27882685	34742253	30563822	29857184	26286671	22400642	22488318	27050751	27644929	28214870	28002402	32337903	21578946	31165188	25007562	24737784	24866356	30643120	31633103	27644929	28044454
glycine	243745	233898	259415	256311	343452	352210	211523	230183	178574	222387	219789	248937	255302	206642	263419	248768	268949	233248	237975	285386	279437	257540	255117	223226	216124	243998	243745	245773	257810	309906	191523	287916	227051	234606	226223	284575	285343	243745	245084
guanidinoacetate	1806195	1740121	1954778	2030654	2534131	2556623	1719924	1646234	1501214	1749642	1717133	1742636	1947508	1638396	1995894	1917202	1867458	1651621	1795821	2149965	1993118	1911155	1801851	1591320	1714704	1771575	1806195	1834556	1708274	2215756	1440133	2074478	1663690	1743492	1758715	2001422	2023922	1806195	1803337
guanosine	1329160	1336326	1133934	1122707	1732981	1732046	1723282	1268281	1228706	1286233	1219206	1418150	1610585	1296782	1413096	1297614	1534639	1280867	1334044	1539964	1329919	1391675	1206975	1038228	952493	1272565	1329160	1323414	1089817	1437273	965954	1603450	1144071	985682	1037385	1215917	1213423	1329160	1330521
hippurate	6809	6312	16322	15465	18844	20936	4396	5615	4919	7114	8210	7746	8538	5885	8205	5198	7269	6885	5238	8906	9994	5874	3645	2368	3682	5857	6809	7024	7161	11651	4979	12863	5741	17236	15467	15956	16500	6809	6221
histamine	228165	232028	360090	356398	702685	700515	250266	211037	231403	169166	35144	212941	233417	307989	146038	230823	83494	110111	208902	258486	241254	122540	278334	347344	290846	244214	228165	224524	274510	334719	217846	216819	474142	385961	385061	440736	444640	228165	229149
histidine	676421	690037	651214	643976	960238	947941	625201	773722	526462	733345	611720	911278	768829	635416	668885	633993	729633	634881	571633	772029	813177	737563	707702	575298	569408	667077	676421	685296	799847	991447	474747	914085	577434	542112	547386	656410	666808	676421	697000
homoarginine	93915	97706	128683	128295	228168	230597	78701	121299	77820	109309	102536	136438	101594	69720	95808	77584	103319	94680	95889	121647	131349	119071	106630	85183	88518	96051	93915	96342	103379	137872	66857	143132	67748	116545	116538	121445	123495	93915	95492
hydroxyproline	254089	245805	219732	233211	296197	299516	236761	200113	190476	237216	224710	285301	300720	250845	275891	254014	347439	310039	247691	276449	274334	266675	268933	224014	217995	227304	254089	256816	250169	282005	174355	269184	221693	191821	195966	237292	243492	254089	249404
hypotaurine	51347	52867	48739	46812	120375	115795	40972	46272	33236	45671	46979	51166	63436	56429	59030	45670	57704	55014	43709	59953	54975	53428	53974	43427	51481	51555	51347	50509	56191	67352	38492	50921	54132	84339	84310	52708	52231	51347	51428
imidazole propionate	89645	90224	68700	70249	69858	70736	87499	75932	66907	78114	76719	106235	73344	96045	62834	78535	142150	160101	79983	111400	116058	83546	105365	57926	65476	82879	89645	90114	81725	102501	77807	82430	82970	48511	46358	70467	70552	89645	89000
imidazoleacetate	11600	10693	8278	8188	6686	7055	11664	10762	10575	10713	11123	16688	12040	11085	10280	10770	9070	10836	9280	11095	13181	10599	10434	10656	10930	10943	11600	10843	11438	9616	8852	10474	10500	8561	8426	9702	8895	11600	11465
inosine	8811947	8909999	6312715	6454141	9013117	9072763	9940660	8261753	8511561	8252704	8550042	9733381	12843326	9537865	8247520	7792116	8677063	7431199	7730506	9522941	8887478	9154583	7550885	7693691	7204593	8694352	8811947	8775493	7308387	9363920	6854486	9613884	8458812	5738634	5726389	6749081	6587621	8811947	8714808
isoleucine	120645682	121635170	125682983	120957500	129984216	130119958	119809194	115481477	93012730	114733866	112027264	155124646	139362562	119394882	126853468	116729289	146953081	115051045	107750445	167659095	143247686	124626689	124222109	96135538	100454072	114526721	120645682	123757828	137061519	149231044	84263839	146281037	104800029	68797088	66966701	133905890	133452186	120645682	124543880
kynurenate	12132	12515	27822	27057	58836	58410	2508	1651	2174	1974	1665	17635	16822	3621	1790	6150	1886	1351	4313	2409	21495	3028	3072	177988	2438	2436	12132	12507	2738	3703	9219	8438	1976	38264	42752	28714	26687	12132	11762
L-alpha-glutamyl-L-Lysine	708463	682021	716500	766268	1296351	1274646	651891	645545	503374	745653	627265	816647	818722	655751	692322	644385	759445	662390	617424	774613	715586	731974	722111	656460	598400	697897	708463	648837	765351	962354	518992	801149	689655	723553	729246	842504	870177	708463	772478
leucine	165370409	170455423	173172267	172854460	183595068	183865989	170558164	161297420	138235002	161693018	157235623	214669337	187196426	166709935	161583143	159475271	198195595	154814536	144555635	221426422	198172658	166240872	163235112	137972496	142414209	152382914	165370409	165917468	180255097	208919597	116914520	191471707	147197065	106117714	105674016	184956456	186199287	165370409	168970107
linoleoyl ethanolamide	152700	141232	106979	103052	138684	143938	144505	71341	200325	196191	221909	140510	219479	257255	57506	239216	339769	171197	136500	233858	133437	132368	121030	80216	95903	134620	152700	166344	149156	138359	127409	147492	211111	100281	79305	106455	114926	152700	171642
lysine	2843213	2876730	2947448	2869866	4460450	4554765	2419075	2913035	2204178	3089387	2635787	3280179	3081367	2413199	2739520	2430559	3246818	2729666	2903483	3336683	3182427	2994496	2795049	2442006	2483149	2603741	2843213	2820282	3118724	3626213	1927174	3347598	2487173	2533536	2549403	3098347	3112979	2843213	2787930
methionine	237765	234742	258150	254102	456624	447977	207693	211611	185060	244724	217784	305862	261644	202329	238397	230507	307902	249216	214098	321087	293774	241540	234198	180046	175958	224937	237765	243390	255889	330201	158492	294398	216007	235897	234516	324716	324898	237765	250727
methionine sulfoxide	926283	783828	1584648	1613616	2875089	2974773	605138	568556	508969	761904	878512	1403162	790548	563671	1042919	1004341	1286064	1104435	687100	1556159	1371362	1040308	956650	929082	922471	911066	926283	945363	687768	1486973	509061	1307632	834036	1123591	1076571	1989417	2000155	926283	926678
methyl N-methylanthranilate	3603	3282	9162	10081	5260	5400	3030	2591	7203	2799	1815	7194	4205	2589	2163	2979	3343	3178	2882	3377	6609	4227	5111	2256	3400	3468	3603	3660	4064	3533	3293	5515	4934	4081	3754	3017	3145	3603	3639
methylguanidine	2112	2207	2338	2269	3314	3267	1448	1662	1323	1827	1530	2291	1559	1299	2152	1809	3537	3222	1771	2494	2502	2079	1834	1788	1914	1989	2112	2212	1637	2192	1647	2809	1908	1942	1902	2432	2354	2112	2206
methylimidazoleacetate	10465	10280	7624	8827	10286	10265	9405	11665	8074	9835	10608	14477	10278	8737	8181	8145	10469	8975	12261	9038	10329	10132	11479	6789	9804	7496	10465	10284	7252	10159	9450	8153	10907	10517	10763	8899	9268	10465	10961
methylthioadenosine	396647	418160	449237	462479	700488	737704	298473	371874	398004	464434	479669	613044	461734	401231	278405	333078	364920	358827	382501	459034	502293	376848	339129	325187	343348	444231	396647	423400	464290	581282	426878	628690	448789	328383	344202	392593	415130	396647	400281
myristoleate	7679	6554	4486	5006	2367	3146	5862	2298	14312	20701	14261	4055	15052	10191	2519	20213	12404	3458	3518	2326	3755	3968	2102	2133	2370	1147	7679	6627	1943	3076	3611	1272	10145	3363	3864	2402	2217	7679	7021
N1-acetylspermidine	549832	534595	683929	678371	1020888	1005754	517273	536086	419907	553483	494669	622015	625412	534983	629441	576917	585881	526969	539923	628807	638070	586457	587800	437783	468618	555466	549832	546153	601148	709237	411609	676366	469259	586252	584154	753940	743433	549832	542228
N1-acetylspermine	91636	94259	108600	109279	190806	196933	85988	154716	82508	125471	89949	119537	114049	85199	115106	85449	93267	81655	72130	109038	109889	103665	109186	106953	94497	103441	91636	91914	99518	137802	65239	135311	64480	78556	76312	126582	119282	91636	90813
N1-methyl-2-pyridone-5-carboxamide	57132	58286	50749	49960	60583	62473	53601	53121	42612	57433	53696	54597	70739	66438	59832	60940	54857	58135	62209	63521	70531	65605	65054	48262	57318	50188	57132	58476	57710	70173	55732	54753	53050	40775	40838	48651	48750	57132	53474
N2,N2-dimethylguanosine	1039316	1052647	1218922	1141336	2126028	2112438	838331	1009022	818233	940693	839774	1070147	1182623	878998	1121256	985073	1183644	875764	867932	1292298	1147209	1158876	1041500	939529	935878	977627	1039316	992558	1049498	1354922	670643	1326111	930574	1281267	1351373	1375557	1314970	1039316	1066017
N4-acetylcytidine	35430	35205	23457	23511	32868	34633	30562	43636	30711	49632	36134	39726	33543	28007	28090	27795	60301	33659	45023	45917	45022	42887	31169	25035	27369	33958	35430	36221	29460	37701	23315	38177	23866	21884	23334	24594	24265	35430	33358
N6,N6,N6-trimethyllysine	569768	565556	855124	845397	1004939	996774	429930	422387	445926	469503	454306	650247	560556	471910	604155	543002	621960	522693	549995	663928	794039	629902	608999	439104	469735	508158	569768	564459	608039	692298	409038	721790	510413	646891	653000	782220	788562	569768	556574
N6,N6-dimethyllysine	1200	1426	1797	1478	2275	2465	1141	1158	981	1346	1027	1520	1414	1181	1451	1192	1312	1338	1314	1581	1740	1432	1370	1451	1235	1266	1200	1196	1307	1780	960	1420	1177	1549	1356	1697	1560	1200	1346
N6-acetyllysine	58036	58905	70181	74515	94422	93987	53803	52119	45022	58834	51499	59700	60490	50321	55778	49628	69016	61012	54736	66797	66680	62743	58622	51939	56023	62719	58036	56680	61498	66087	48974	63477	52341	60039	58721	73574	68694	58036	56941
N6-methyllysine	25501	27159	28429	28838	47134	45816	21202	24597	17158	22650	23271	28613	30462	22607	29930	26438	30378	23963	24009	32105	31707	29624	29866	21787	24767	24746	25501	27998	26839	38477	18203	32619	22897	25852	24851	35550	31722	25501	27256
N-acetylalanine	13447	13005	16860	18037	33037	32872	9154	10991	7161	12171	11578	16496	16273	12007	10047	13604	16308	11077	11370	19768	18868	17269	14496	10553	10271	12600	13447	12547	15778	23389	7354	18586	10570	10538	10783	17861	19062	13447	13446
N-acetylaspartate	50943	65260	33565	36422	50355	51073	31061	39681	23587	32300	30579	41325	44122	28392	45560	44645	47134	85207	45826	55856	58805	54871	49439	40194	46525	44873	50943	46499	48993	56949	33131	56922	42930	34935	37022	52016	55309	50943	50555
N-acetylglutamine	70281	69517	63840	60003	189936	172465	47527	63891	34622	74675	57417	68806	90383	72458	82881	72995	85724	67939	67381	105620	81501	85271	76806	52584	53087	84991	70281	75338	90567	115888	41309	103002	59140	65379	63014	82169	78201	70281	75043
N-acetylhistamine	1357707	1391490	1219271	1264044	1602318	1539447	1239828	1256670	1127251	1315077	1205884	2152418	1286407	1258888	528712	1384768	1421972	1528268	1251145	1456800	1791540	1326252	1265238	1306745	1447099	1416386	1357707	1400213	1542628	1434514	1053948	1451496	1111115	1109022	1145538	1410336	1363854	1357707	1433893
N-acetylhistidine	449787	420842	428260	417574	549796	663099	406160	363359	336070	446274	439476	460730	436858	422709	471508	444375	468849	441010	408095	536648	523623	479963	440273	422881	396489	461519	449787	442468	463022	631902	361651	530596	403179	434011	360558	436976	433439	449787	448742
N-acetylleucine	91204	92313	26951	27613	43606	43285	54162	314155	30231	36709	41686	34833	42365	36086	90141	28753	34388	38803	63418	49337	43483	40798	34778	463696	356827	169688	91204	93525	43796	40012	32221	44875	34231	29981	29566	32556	34678	91204	90604
N-acetylmethionine	1588	2017	1578	1281	2389	2210	1492	1336	1470	1589	1510	2214	2822	1812	1291	1852	2095	1945	1441	2455	2389	2081	1806	1049	1356	2021	1588	1652	2012	1995	1425	2262	1842	1087	1235	1432	1591	1588	1471
N-acetylornithine	50399	52560	60170	63038	71124	76188	42477	44311	45717	51070	50807	71121	57349	43704	54355	53406	49919	45170	43865	59569	66753	54959	46803	45437	49581	51834	50399	51586	47838	60612	43018	58623	48476	44811	40925	62526	59415	50399	48679
N-acetylphenylalanine	2246507	2381195	2819064	2672874	4457967	4533070	2182763	2413769	2090268	2414652	2369055	2760575	2564714	2135743	2133423	2444469	2565292	2102372	2299773	2819058	2941362	2561840	2186249	1948588	1976316	2335234	2246507	2238808	2541061	2794957	1799541	2523959	1958871	2224986	2305941	3028022	3000197	2246507	2234008
N-acetylputrescine	1419570	1393494	1744873	1837017	2415673	2349600	1316647	1369553	1172635	1474425	1382746	1611433	1397332	1391448	1527482	1265433	1270701	1277858	1147189	1486177	1567697	1481309	1563620	1356335	1358435	1367562	1419570	1445797	1521854	1798102	1084977	1766067	1380693	1618141	1570731	1701215	1716677	1419570	1399022
N-acetyltryptophan	2306452	2500841	2754620	2818980	4630152	4750472	2381464	2956006	2134850	2088232	2151858	2647152	2590617	2295061	2218107	1982083	2696897	2174640	2165853	2774990	2425621	2404932	2694348	2897930	3475359	2607452	2306452	2277443	2336440	3270562	2007954	2435940	2285104	2822143	2831459	2684860	2811478	2306452	2352329
N-alpha-acetylarginine	176414	172912	132258	137505	193446	196368	151405	154693	121598	156701	159777	188147	169882	173317	192879	163096	184856	184757	154009	195186	201837	180827	182395	147812	158988	165665	176414	173562	168388	219570	132897	216377	153232	114924	117573	146180	146640	176414	168256
N-carbamoyl-beta-alanine	1201	1277	937	803	1381	1205	1236	844	597	1404	989	2413	2552	717	1691	1562	1748	1210	1048	2111	1244	1711	1717	1217	1410	1415	1201	1382	2360	1430	909	2037	979	702	685	766	807	1201	1083
niacinamide	1772551	1777933	1033870	1031827	1514293	1505517	2302099	1530768	1830903	1759611	1622286	2169942	3503922	2145776	1498515	1530904	1655660	1704868	1547300	2121990	2051964	2125313	1324713	1263208	1498371	1805758	1772551	1814247	1348418	1855262	1428575	1779411	1688372	837756	839209	1177885	1175506	1772551	1794079
N-lauroylglycine	15856	15761	7708	7668	6976	7307	8492	7164	14623	16567	21460	11386	17906	35793	6114	17342	22622	7621	7118	80351	7157	11344	7894	7239	7035	14411	15856	15140	11637	23481	11046	8069	21076	10029	9919	5155	5729	15856	15415
N-methylproline	33090	34148	41397	42017	58707	58229	29615	32593	23740	29343	33091	40303	36323	33767	32457	31690	31073	29532	26232	33861	32909	36720	32936	26359	33391	32040	33090	30726	33484	42564	27853	42546	31179	31530	32515	43527	45609	33090	33168
NMMA	157598	153119	135289	135089	195099	192086	131393	152710	120352	163223	145267	201812	177948	134908	173458	160101	150063	135703	141798	203156	186549	172053	140310	139512	138409	158293	157598	158432	170665	190252	112959	196111	142237	110218	111552	151759	153328	157598	164328
oleoyl glycine	126770	122133	19941	19362	71604	69928	77963	152784	49999	44227	48460	77162	60934	136117	94479	33504	40005	59419	118801	93938	43010	119242	50782	733827	341105	474431	126770	129171	69767	25886	52103	102444	55044	43812	45364	48999	45528	126770	122606
ornithine	66147	69760	71880	70694	92538	95561	66493	83195	51226	66760	63646	98469	82564	61733	70159	52613	65720	54655	54031	82287	87550	71726	74136	58461	65495	63791	66147	69412	77527	103708	46306	84630	53421	46955	47741	73799	72684	66147	66388
pantothenate	16805591	17253499	17261167	17151118	22572107	22945984	15295241	15349020	14331369	17864747	17617921	18547532	19298799	17984008	16178052	18837583	17164505	16393177	17299374	20690624	19227450	19368018	15856755	12949690	14862075	18845152	16805591	17222017	18242556	20280889	13922709	18185363	16121370	15439142	15258177	18736289	18785838	16805591	16864347
pantothenol	1275627	1305442	1613090	1840023	1526751	1586243	1833746	1158009	1393564	1501982	1577350	1961479	1659770	1271688	923407	1245521	1445830	1122259	1482922	1670769	1711467	1185704	1194471	1082775	1003275	1222187	1275627	1404003	952062	1363728	1607374	1416321	1929666	1193712	1014261	1287468	1319193	1275627	1423677
phenylacetylglycine	1347482	1356862	3828925	3712467	4673707	4878547	1280020	1488376	1284576	1374382	1082185	1686947	2024585	996037	1102711	804413	1327674	874562	2341224	1393682	1191219	1091318	1455386	1123245	930882	1031060	1347482	1274898	1769246	1219961	1222935	1533466	1549131	3322044	3522178	4264521	4719614	1347482	1494070
phenylalanine	126514942	127109414	135460775	136895246	196206830	190779765	127137946	120264201	98625623	127103047	118922171	168914329	148333576	118239388	122106308	127887279	151245601	118635962	117916697	160471805	148516308	136496366	124932060	113767256	108419633	128398553	126514942	126862177	135037405	169227995	88261783	150377668	112575486	103013915	104433161	142926138	142739122	126514942	128228119
phosphocholine	11432099767	11395985563	12362676218	12410071098	16109461583	16282615321	10055140667	10803451320	8525259474	10926209487	10479501173	11964443717	12391729293	10194952767	12533674221	11613507120	12762030109	10903204569	11298212777	13464850376	13123997406	12174361142	11073734517	10270079418	10309966997	11559880318	11432099767	11468070788	11551453531	13787776345	9014193280	13626558703	10074241636	10221192441	10248259324	13118752329	13352687287	11432099767	11367901923
pipecolate	101174	103104	128992	124850	184841	184835	92547	89140	64335	95399	86146	105721	117548	96705	102064	103574	133852	112326	106405	136616	130292	104831	93493	81133	94722	91892	101174	99363	94338	121219	68299	122746	85470	107862	105725	130123	135010	101174	102013
pro-gly	1166	1454	1816	710	2538	2669	1229	853	1017	2057	1611	2108	2433	731	1526	1194	1286	1730	1207	2592	1573	1743	1780	1745	1339	1875	1166	1547	1574	2024	789	1490	1178	1418	1244	1530	665	1166	795
proline	8326840	8236342	9411006	9407942	12516072	12655585	7571737	7729279	6540523	7966364	7982657	9226172	8996263	7328103	9236811	8353021	9018935	8008964	7289915	9545158	9244574	8497368	8007243	7345878	7588550	7839821	8326840	8248609	8192635	10141166	6390477	9789944	7088677	7895533	7973893	9949214	10062038	8326840	8254902
proline-betaine	1554274	1585003	1861027	1858706	2616719	2637760	1576720	1309168	1104164	1465202	1359450	1689484	1880012	1307334	1619604	1463389	1878759	1927561	1341609	1782079	1919668	1473340	1415639	1423919	1285601	1470990	1554274	1551703	1563919	1934517	1250608	1909619	1381991	1439022	1441206	2033649	2040973	1554274	1567676
pseudouridine	79474	73344	121164	119674	327816	296743	26752	98397	15658	65619	54087	104514	95514	54017	113391	77988	100051	57741	68631	151447	135048	116428	90765	81859	80493	78090	79474	77994	96606	188070	23967	140262	45784	56502	59504	152308	160797	79474	83708
pterin	213867	211981	406403	435256	248856	203481	162393	111205	328426	183215	166611	403239	238510	210952	160388	150859	123035	118518	120287	191160	352169	185575	304012	205828	342374	231300	213867	255197	259593	274956	203130	360463	244008	82628	128627	155889	142351	213867	244116
putrescine	73921	73950	96469	95828	118641	118149	70786	73759	62941	74226	77097	91598	67311	65066	80618	71040	69261	68255	59208	76318	86321	70393	77795	69078	70201	74754	73921	73780	75424	94279	59176	86280	68459	85971	85330	99867	101455	73921	73768
S-adenosylhomocysteine	1331418	1234142	1192115	1246937	1708086	1746005	1392519	1417433	1230152	1454797	1357118	1493109	1684760	1293801	1180992	1305235	1209002	1116007	1158317	1358599	1235936	1269533	1133024	1026118	998067	1188191	1331418	1276465	1133306	1296956	923660	1464238	1175389	1068008	1072373	1407125	1446430	1331418	1300481
S-adenosylmethionine	168752	166248	171333	167359	273388	277024	133116	166050	134053	172687	149006	186266	186871	153368	197981	168250	204004	170637	158224	211030	200754	189977	181248	151867	148647	176214	168752	173048	187789	242834	128787	209927	145310	143845	145306	198368	197255	168752	167504
SDMA	18189196	17798644	21475221	21637192	39299037	36966033	14989311	16708732	12393646	16827539	13802495	18643831	20167423	15728911	18490087	17314187	20271806	15432558	18553917	23305431	21409096	20346962	18295675	15776444	15124112	16989521	18189196	17596537	18629424	25247285	12668543	23493891	14582525	19830365	19618962	23881119	25304762	18189196	18217067
serine	31236	30447	30879	30779	36287	35492	28660	29441	26867	30079	29580	33365	33147	29377	29554	29580	31412	28759	29111	32432	34537	32110	33211	29777	29031	30826	31236	30801	31527	40380	28007	33526	29041	27019	27555	32868	33591	31236	31567
serotonin	13490	13366	34458	33151	52854	49931	13921	11110	15082	8944	5352	14757	12836	12059	11182	12357	8298	10077	11748	15110	22296	9526	17466	12842	13647	12232	13490	14168	13741	19642	11135	15599	28886	22287	22357	29771	29303	13490	13788
S-methyl-L-cysteine-S-oxide	46848	44583	43269	44505	45627	46305	44203	45432	46619	43675	42000	42383	41671	50883	39498	44708	45400	43768	44276	41485	45905	46725	41988	42202	42574	41243	46848	48407	43271	46335	45265	45095	43303	42112	42181	43702	45555	46848	52047
taurine	12173077	12094271	13330959	13209676	17396108	17119279	10693579	11191028	9563051	11438844	11077712	13371006	12727261	11435083	12740312	11881218	13042663	12170781	11277260	13691867	14326469	12684437	12558955	10973759	11576151	12315717	12173077	12231038	12847488	15240383	10170573	14110901	11664822	12000798	12060194	13830810	13790732	12173077	12295939
thiamine	1220234	1185378	1368860	1403043	2145694	2097772	1179616	1072939	893918	1178804	1134011	1350556	1559534	1161255	1289778	1194583	1351223	1083790	1073027	1500531	1340947	1374761	1148665	1061511	1099353	1183188	1220234	1213911	1177819	1608903	932227	1562693	1072820	1143065	1147149	1486006	1509229	1220234	1216368
threonine	52630	52593	53422	52242	56665	56366	53211	52585	60073	57278	56157	60806	52288	51246	52252	48188	52186	53129	49745	57214	53762	49223	54725	54473	48686	52492	52630	54915	54331	59858	53055	49386	50914	49493	50259	52914	51242	52630	52001
trigonelline	465629	473442	506256	514021	580347	576829	452921	431207	403965	469598	453274	568878	534289	445546	502249	481947	315067	364764	392867	537337	532596	489806	412138	453902	450349	459522	465629	458329	463656	504749	381560	556237	432351	413728	421464	536086	535017	465629	458150
trimethylamine-N-oxide	34164	32043	25407	25297	32688	32202	28397	31858	29101	33618	32664	43313	35077	29819	38171	36829	41054	41717	24452	34956	44336	31992	31534	32914	32940	30056	34164	33041	30911	38457	18441	30266	20070	21807	21819	27110	28697	34164	34429
tryptophan	22891557	22923728	24468440	24029854	33826639	33145692	23133216	22796699	21272462	21635526	21826094	29385482	24227637	22331012	23538910	19880635	24188705	21469286	20373224	26771406	24078560	22851799	23558477	21994953	21683610	23259553	22891557	22942364	24008303	28852599	19786618	23136979	21751642	23132155	24241138	24771746	24788237	22891557	21155138
tyrosine	35568736	35698634	33433191	33074510	58985757	59289028	32767234	33658363	28408413	36159398	33143693	49263610	44014790	32860753	36352812	33949006	41306793	36869341	32053742	41946455	41148815	36157304	35118865	28287814	27518004	34847966	35568736	36295541	34657051	45073027	25528157	41516032	34080012	34887768	34643923	37332974	37962949	35568736	37189119
urate	35563	36523	26260	25696	67551	64662	46073	42944	32460	37351	33410	56255	44748	35127	33761	29271	43718	30733	35508	43630	28633	38450	33968	32823	23489	28498	35563	35750	42065	50566	20092	43240	27210	33914	34128	30098	29938	35563	34304
urocanate	101392	102555	153852	151868	174954	177820	67898	60942	65528	47440	102869	117105	693078	65923	131665	153919	61246	44390	61299	86934	77233	88041	37868	107344	40191	69333	101392	100405	47601	45485	57212	43134	91029	264174	269162	164056	172988	101392	99049
valine	121631947	121053972	130956555	133118185	140098551	137894864	112941203	117136825	100363018	121115974	118821642	154332592	133372048	121722480	123276831	120112628	140801160	113710559	103704163	155488721	140176226	119021793	115578951	101652174	105124897	116630672	121631947	120285994	131616102	147922809	87483898	140005264	104468467	81463523	81810517	142385373	143932015	121631947	124329924
warfarin	214633	208657	34	14	nan	nan	nan	nan	143002	252784	846155	nan	354533	593595	nan	174688	638803	nan	nan	nan	79	nan	841	nan	nan	nan	214633	198093	nan	nan	261	1442	1031860	nan	nan	nan	nan	214633	218248
xanthine	553187	541425	368912	371751	588731	559495	936274	704193	633964	712110	539739	843994	883425	672099	447747	512254	673052	485474	493906	651753	482545	576461	369575	348622	312792	502558	553187	569453	399310	586633	349751	543364	417999	349809	337932	435621	448832	553187	545083
xanthosine	16150	17023	13394	11303	27347	27723	49601	32411	28963	24304	21030	39099	29632	17757	17182	16540	21844	16373	13957	17604	9823	14049	11336	10385	6785	10147	16150	19524	10081	16688	7614	15400	7761	14065	11663	10956	10205	16150	12365
C14:0 LPC	72511	66431	80593	88747	91252	97362	69946	64798	64641	78651	81175	108910	69129	63372	73703	62738	77368	74977	51917	80310	85653	68699	66222	62397	65900	64806	72511	72128	67881	81846	54129	79538	56487	52921	52504	73425	79709	72511	67364
C16:1 LPC	56529	55956	63964	74596	70015	74262	56122	48638	65707	60231	64147	98571	63628	55212	55223	46662	62473	47577	36684	59118	60963	47585	38364	51015	47770	46854	56529	54477	42177	62251	42625	59918	43979	40919	41877	64599	67575	56529	57708
C16:0 LPC	15735408	16009024	17854004	17289148	21817562	21793877	15984699	14737718	12656675	15778875	14569253	17691966	17973924	15001307	16493940	15022806	16901905	14725891	13924864	19090461	17214930	16043056	15290306	14228466	14815223	15136685	15735408	15851631	15716155	19871401	12792057	18397271	14055148	14289254	13900431	16724418	16771778	15735408	15747424
C18:3 LPC	213750	215990	241283	220797	284494	279004	214137	193967	172315	219592	186385	250759	235098	202984	221594	210343	231341	204623	191640	265443	236562	226452	223608	215661	199478	207440	213750	221404	212037	285046	169829	248661	203195	192543	189223	230219	229409	213750	223497
C18:2 LPC	734764	753933	840457	818999	878713	893816	590420	802522	704855	786055	785839	965123	438383	456330	762577	630116	729788	840825	651641	885483	927010	701915	750736	654283	608985	703138	734764	728933	865535	808966	606749	766449	814288	726284	723702	800191	774157	734764	749368
C18:1 LPC	217920	207181	251138	232267	263209	266208	234044	189170	195957	203260	193386	267901	260630	206133	205920	191200	221933	184235	172396	227243	243786	193309	215323	211912	220016	205168	217920	226467	216216	292741	197094	225419	220997	210466	214878	223360	217106	217920	228971
C18:0 LPC	1287042	1314132	1247745	1271305	1220139	1218059	1392676	1259820	1112896	1251081	1042474	1362998	1336651	1286722	1264166	1154259	1213303	1148969	1060691	1291162	1307212	1153412	1318335	1348227	1364714	1233308	1287042	1291230	1414270	1491865	1320087	1315040	1278830	1088415	1108449	1059503	1078133	1287042	1299860
C20:4 LPC A	188184	189997	172820	169329	178667	192231	255871	202124	187367	190995	162449	218520	213980	175487	181833	148259	182313	171162	140481	167116	183071	164361	178632	176284	177789	164231	188184	188601	208285	258276	166642	191419	207483	156171	156381	156682	156821	188184	191198
C20:4 LPC B	1465245	1426431	1513327	1557517	2279120	2335578	1420668	1131272	984666	1144399	1130686	1563485	1436907	1131071	1749009	1528489	1608237	1563649	1433688	1960096	1951344	1717998	1482623	1078928	1158232	1423964	1465245	1457497	1679916	2311494	1090470	1911163	1612052	1203851	1185572	1462882	1567478	1465245	1415761
C20:3 LPC	198788	197677	244567	257119	356880	370587	175446	170752	149733	185512	183529	265097	157824	138587	212435	193171	223059	236418	193142	280363	277653	214011	190352	138595	145080	172702	198788	196292	209061	262074	131598	250550	201906	177083	178943	252383	266514	198788	200826
C20:1 LPC	272297	281713	345851	324288	555837	546173	239249	184733	194428	252747	243366	309612	278983	205727	205381	235264	311602	298198	178898	347343	326609	272455	225669	128625	170287	249386	272297	217264	224518	386076	146532	324287	324055	244980	245120	437962	356581	272297	351746
C22:6 LPC	29166	28798	31655	29688	47465	51094	29738	16607	21516	24832	24377	28978	35891	24469	33898	32167	38215	28317	26824	40287	41064	29358	20743	17645	22139	30586	29166	30057	22963	42200	22103	41733	29218	19880	18814	36185	34240	29166	30700
C22:5 LPC	2257490	2157177	2249277	2243566	3875041	3788129	2842802	1945774	2436439	1744051	2090977	2263808	4031415	2412166	1948171	2263322	2777661	2173230	1948137	2688560	2226966	2329320	1550859	1214600	1299898	1714718	2257490	2117981	2156876	2990983	1270216	2565012	2304926	1605969	1625327	2913760	2780646	2257490	2326396
C22:4 LPC	550262	573781	199628	194311	371042	369006	245338	868270	193858	153491	181779	200949	326196	203859	6367530	205373	259004	202324	182714	270408	234480	221215	163358	900922	1127548	172234	550262	538528	221515	299869	121203	251551	219859	160277	163360	262822	247566	550262	552814
C16:1 LPC plasmalogen	10438	11531	13146	10056	18755	16415	11705	8725	6965	16751	13962	22040	18243	7504	11339	10466	11131	12453	9794	16867	11852	11153	12871	9632	10442	11915	10438	11809	13578	18006	4682	12888	5973	8690	8748	8523	6902	10438	6921
C18:1 LPC plasmalogen A	633224	632261	675427	725979	1314722	1309485	714997	541497	518231	740075	621074	782580	946794	662254	518551	602525	784397	584650	486399	865003	687296	652349	574127	464000	443107	602018	633224	651669	632144	884636	384726	835508	541935	598213	610527	782189	788616	633224	702863
C18:1 LPC plasmalogen B	474909	532462	521148	562409	656575	694873	531909	417924	391677	473188	385331	578659	765321	485793	451369	483498	488721	366612	403111	516048	490011	409660	420776	421519	398877	433271	474909	494874	522544	553879	363068	488349	400496	428055	446754	446573	521735	474909	505317
C16:0 LPE	2317212	2323887	2638752	2607679	3501147	3301142	2266563	2047889	1834262	2229618	2118159	2286193	2712663	2239771	2461328	2338130	2553195	2193282	2059994	2691128	2553009	2426984	2278684	1922671	1954098	2312355	2317212	2247969	2216267	2682745	1778912	2814671	2033272	2032005	2048153	2945800	2908682	2317212	2342060
C18:3 LPE	204699	203768	227803	219263	260007	231194	185739	172662	178448	201197	190531	187433	226946	191568	195581	204144	218271	193355	169551	222249	207674	203413	183388	163954	165248	192445	204699	194112	193735	225063	153843	243776	183884	168446	178766	240026	234068	204699	202760
C18:2 LPE	172556	175036	210427	208079	329911	316355	123835	168585	140245	162157	176199	206019	135676	109364	163544	147987	195944	214291	154692	227616	250534	182149	175494	137011	142313	164357	172556	169636	211180	216978	114951	224426	182219	186098	178004	237557	230162	172556	164245
C18:1 LPE	175551	164006	166226	163563	231957	221513	213258	164569	159785	154309	155596	158286	247149	201273	168662	167105	179594	159406	146429	192457	172814	169673	162117	134283	137846	164023	175551	173955	165255	220550	125158	205964	150693	113760	111232	194107	194855	175551	176392
C18:0 LPE A	537975	541844	465704	452320	549014	536908	675269	479150	553873	532859	496214	545148	825160	626327	462441	516506	573785	543897	453473	575430	532490	530957	511927	435795	438858	508793	537975	515163	481006	555063	432367	594702	485928	334518	327719	515816	490384	537975	527269
C18:0 LPE B	30358	31442	41808	43233	58212	57289	28106	27513	23726	29236	28851	42171	31152	27444	32825	25529	34845	31011	25606	35125	34722	30147	31698	26166	31934	26411	30358	31071	32417	42456	22388	40167	27664	34651	33147	42450	38396	30358	28625
C20:4 LPE	594421	631380	670495	629220	990129	947328	576640	459207	478303	417879	495696	574083	634028	518666	595418	605268	641588	661242	611493	747751	733317	665627	541302	432248	465818	579310	594421	576314	631173	796500	470812	777093	702627	488327	495148	677161	682358	594421	607344
C20:0 LPE	38039	32058	40795	35385	44266	44996	36275	32053	25052	31894	24291	37246	34704	29437	34646	29589	37178	39131	31809	32826	36622	34228	41098	35305	38036	33201	38039	40970	40886	50462	30614	40589	42087	47880	38648	44490	40304	38039	42597
C30:0 PC	4509298	4715715	5007536	4669088	5297016	5317787	4289143	3951021	3273430	3839575	4127148	4603434	4805279	4212951	4644389	5302674	5446939	4929022	4580077	5624911	5497424	5408032	5003377	3987739	4008365	4703276	4509298	4759094	4550161	5083360	3774616	5527970	4098179	4125546	4185488	5139429	4894512	4509298	4538628
C32:2 PC	516178	492249	577727	544011	654501	655350	429358	541858	443430	475798	493332	559847	455677	436041	504886	489499	567898	546286	519892	547607	600676	564560	541950	462409	512644	521555	516178	513824	548182	612357	422129	578629	487764	521652	539238	577367	574508	516178	504913
C34:4 PC	413188	438778	478694	451726	534850	522637	395151	439090	408950	416632	396150	436527	432776	342441	429572	422318	434226	422906	397369	454336	436710	446467	424469	414502	440118	421790	413188	421950	420496	458947	379192	491833	410783	472082	513922	485839	510389	413188	444051
C34:3 PC	3034710	3099963	3062194	3021383	3127167	3154065	3040840	2781797	2873337	2953906	3043209	3045278	2859398	2916176	2912824	2970602	3204037	3277963	3109071	3056719	3139664	3136955	3113763	2836836	2940108	3087963	3034710	3070689	3002280	3187939	2997797	3104209	3050728	3019685	3047812	3061851	3079423	3034710	2979584
C36:2 PC	289359868	290767351	273066896	276186728	271688640	270912853	255514785	277061787	273207809	290965255	289710829	319230300	290317436	259678442	278604946	282163037	282991232	298572264	277725721	295602951	296609597	291807418	284809435	276853514	285564091	299321667	289359868	286879386	305450667	288843138	280984756	298398675	292912909	264814971	255364660	274657064	284872564	289359868	289633827
C34:3 PC plasmalogen	514715	527979	439973	404541	462444	438533	432211	510425	470698	487058	500093	585878	486036	463311	462712	474856	567619	537077	490737	535370	553167	503535	469181	497839	539417	514111	514715	535617	521625	488997	501328	542833	495628	411324	372055	438493	416605	514715	482021
C36:5 PC plasmalogen	5673835	5686359	5907378	6011860	6916740	6683692	5305156	5459176	4463968	5517108	5320153	5989124	5886705	5520838	5754137	5560042	5842367	5458811	5494879	5857193	5999593	5615951	5692191	5283472	5644733	5701304	5673835	5628679	5640509	6522300	5143971	5987434	5861354	5480228	5534999	5955991	6023678	5673835	5773804
C36:3 PE plasmalogen	494369	500274	473390	478050	410590	420686	526037	446543	519202	492982	505653	578231	509596	438873	481020	556387	516216	573383	543706	539472	523957	538428	527186	453662	442026	533480	494369	499462	527612	470194	544280	529093	506230	440010	426412	464927	465273	494369	483853
C38:7 PC plasmalogen	1337706	1387620	1505350	1486901	1737611	1723705	1199815	1178246	881356	1210815	1150241	1212048	1428914	1174454	1322379	1322776	1426912	1231242	1323420	1587580	1396592	1473882	1293168	1261235	1339532	1413224	1337706	1330949	1446169	1488760	1276987	1620161	1241172	1252751	1236930	1424523	1452794	1337706	1321610
C38:6 PC plasmalogen	230729060	237034633	258004049	254141890	290367905	286805401	214274621	226396720	188190776	231799062	224808297	243898387	245695962	208440570	239304328	237350569	237815914	216646831	227849764	253786082	237571853	245789806	229599492	213349865	209901170	227563222	230729060	234567068	242137980	254641223	195798677	264119132	207197025	214931734	221224350	252374957	255238136	230729060	233426519
C34:2 PE	2857706	2983290	2979908	3065661	2964791	2898984	2762608	2811106	2765789	2922405	2953515	3364865	3084498	2851299	2759007	2871955	3015891	3308369	2849926	3092744	3212213	2922138	2909258	2625050	2654046	3109231	2857706	3006643	3010727	2867543	2627482	3157500	2514963	2478112	2297577	2770003	2866183	2857706	2634812
C34:0 PE	241105	237198	306651	252153	253168	253984	228821	162814	180126	166727	185245	278958	205334	192168	310427	269507	221757	250749	250919	258236	341846	284495	421763	261134	356452	253024	241105	271202	321401	363610	210800	271164	227797	306336	316605	295712	287734	241105	206199
C36:4 PE	32225879	31355499	34292975	34406781	36584382	38616965	30574860	30132605	27276068	31048051	30242965	32453255	33283868	29794128	34623591	34671718	34848684	31913294	33997401	35876344	34521409	35308675	32878635	30947294	31501364	34059975	32225879	33423995	34203739	36016163	30225927	37117316	29689368	31662960	30702576	34689289	35207821	32225879	30782423
C36:2 PE	2559613	2457856	2338522	2381661	2143453	2191253	2525343	2246956	2531335	2481200	2444349	2821655	2550008	2398066	2396505	2785720	2611703	2935630	2660820	2725018	2691903	2770163	2617366	2447963	2414000	2823100	2559613	2767803	2626742	2525697	2745673	2698546	2429577	2137066	2112195	2321272	2312634	2559613	2441995
C38:6 PE	987748	1009355	1086249	1114868	1363780	1394406	893523	930700	766825	950703	871660	971998	1036213	894333	1058281	1018013	1120328	995594	975920	1154514	1114984	1080628	976118	942800	991274	1077581	987748	1020934	1093658	1161265	916578	1104048	923425	988553	980639	1083365	1101821	987748	933787
C38:4 PE	11366797	11257786	10717392	11077800	10939686	10909414	11815734	10098538	10533222	11075243	11111282	11703859	11593662	11072181	11843614	12488282	12131491	11969455	11567497	12503029	12461909	12372574	12343581	10378977	10720112	12201365	11366797	11679335	12041041	12137546	11319437	12219203	11460884	10262732	10102011	10784826	11037849	11366797	11093639
C40:6 PE	4493004	4608353	5074352	5190037	5781391	5772873	4435111	4408261	4007736	4712769	4815349	4749995	4840559	4117712	5012411	5051594	4920312	5017837	4719654	5470158	5002540	4945822	4822573	4215148	4214736	4980911	4493004	4627079	4736901	5474156	3923099	5028175	4232132	4678491	4613184	5227212	5289501	4493004	4266975
C34:3 PE plasmalogen	815168	778301	811771	809812	714479	750081	721611	740633	785710	784294	801778	967128	794388	685223	736934	839797	868880	1033400	840677	895754	872356	874382	823223	797602	750497	858464	815168	884125	890775	785561	858263	871315	754713	689107	678849	783382	779023	815168	776783
C34:2 PE plasmalogen	2440556	2326632	2290877	2260118	1917424	2018127	2728034	1959560	2562558	2288883	2375267	2489005	2392647	2398544	2317681	2791289	2580725	2720989	2675864	2640871	2463362	2728465	2500162	2249692	2154683	2634537	2440556	2579616	2385332	2224279	2778840	2595139	2326691	2077768	1997044	2203399	2211349	2440556	2330151
C36:5 PE plasmalogen	11068301	11145514	10826574	11288466	11921540	11886228	10917285	9960126	9299246	10630809	10599206	11019489	11434108	10903844	11711643	11844150	11799892	11652563	11222425	12576983	12363067	11708353	11685049	9883449	10788307	11918662	11068301	11269132	11815954	12812657	10787367	12111875	11156988	10123360	10050146	10884546	11094182	11068301	10796334
C38:7 PE plasmalogen	1346406	1348106	1428884	1504611	1741454	1726637	1215295	1193496	1002544	1165010	1192472	1217846	1386675	1244411	1357791	1333008	1460658	1339559	1320287	1554806	1551740	1422190	1320512	1213662	1339946	1447626	1346406	1288515	1404034	1572978	1313833	1545877	1342563	1357534	1353743	1475195	1489726	1346406	1314732
C38:6 PE plasmalogen	23109767	23217554	24056277	24274854	25143984	25159852	23238345	21486086	20464509	22646895	24529693	23628473	24064409	22172106	24378432	24967653	24713305	24189424	23768674	25969880	24901358	24482564	24183208	21155517	21147249	24781581	23109767	22619632	23124455	25564483	21580723	25959322	22210741	21849681	21894338	24203097	24080690	23109767	22280085
C38:5 PE plasmalogen	19906489	19092823	18516352	20490568	18604401	18945558	19667845	17338374	18734978	18270335	18719990	19606963	19887393	19255556	18665588	21193190	21090281	18903597	20692060	20014600	20659585	20614362	19406835	17032218	17266463	19356955	19906489	19325493	19942018	18947274	19212511	21360866	18616987	17527570	17474794	19847529	20716608	19906489	19627417
C40:7 PE plasmalogen	2066365	2012703	2275038	2239082	2316186	2327096	2014463	1825108	1690206	1943985	1973899	1970403	2104371	1788329	2041785	2129493	2262401	2083934	2124629	2327813	2289687	2087828	2154711	1964400	1939889	2212205	2066365	2059048	2122332	2290176	1970057	2360484	2023605	2065407	2049770	2351525	2339167	2066365	2061121
C14:0 SM	13231	20469	10798	22621	3530	8065	16255	nan	28657	9553	13842	16858	15126	20654	6283	26341	19357	16550	20519	18470	12276	21546	7131	2223	2274	9501	13231	14314	9017	11571	21429	14054	20060	13512	7894	19715	18360	13231	17012
C16:1 SM	604059	560010	624886	656796	793206	741285	515034	449445	423701	491613	494592	718876	628937	506272	512159	580076	764977	582840	574181	742606	793231	623561	619357	512064	476377	505628	604059	599980	633606	791471	471215	712818	707432	561297	574866	626863	697052	604059	640257
C16:0 SM	49109694	46339708	47573769	50247718	41215159	39327701	56718308	37798852	43643528	44153544	47068600	55227456	50197915	45959903	44542799	54630958	58221797	53005887	53414170	60029522	56377739	52595075	51114778	40088176	35249262	45068823	49109694	50067773	44713849	44893723	45494204	56137539	43795610	38060174	38008327	46040918	50107112	49109694	50884059
C18:1 SM	1345163	1237142	1487937	1411383	1925161	1841447	1132679	1118761	852452	1070933	1108480	1520697	1411105	1138183	1468313	1343725	1620381	1395921	1307004	1731766	1645276	1465914	1432317	1141254	1113080	1325032	1345163	1417670	1444797	1751005	1034530	1737346	1442708	1329064	1221967	1633785	1761910	1345163	1421493
C18:0 SM	12831370	11495011	13368424	12707288	11696034	11223152	14496909	9064263	11134955	9975462	11518006	13325438	11923062	11359357	12548742	14439250	14974877	15160512	14579350	16264672	14429991	13884558	13494315	10213899	8594414	12428024	12831370	13662191	11082922	11136654	13287000	14782448	12633110	10508461	9751357	13343874	14377648	12831370	13960689
C20:0 SM	211819	187273	222956	222680	201008	209882	234681	137217	197782	155201	184099	238060	187011	172461	136915	212041	201188	242769	211516	227045	270870	195342	227686	152440	167407	193791	211819	211966	160249	186504	241869	210205	263445	184791	180847	189548	191230	211819	224787
C22:0 SM	314940	297347	322738	335476	274612	289554	316885	221690	306911	240085	294137	335440	281300	274946	237655	314985	318494	351945	321030	365981	420604	276301	328813	253337	229012	291853	314940	316799	254902	294498	367120	338766	359645	234875	225681	253237	267123	314940	334699
sphingosine	1131441	1137661	1255541	1259957	1564105	1525349	942639	1021264	840240	1050665	965333	1213848	1300952	983987	1192274	1153523	1276229	1284677	1085841	1337564	1372485	1292402	1198356	1064390	1070360	1206838	1131441	1134752	1218966	1304772	893538	1357070	997303	939205	950237	1274201	1246567	1131441	1101607
phytosphingosine	77841	72106	51564	59928	47080	44575	70934	73338	75935	68649	79794	85808	84484	79924	81482	83744	79186	80141	88834	85429	83656	77050	73975	75238	77213	71960	77841	83255	74902	79561	75768	73699	77141	43550	42579	51639	55848	77841	79434
sphinganine	132366	124850	140693	138861	166376	165848	135339	141895	142312	122361	116135	150268	155940	122473	145963	141747	151425	142257	133757	137817	132856	139991	139104	141347	111809	133018	132366	143997	131364	141273	105035	153369	104643	117441	116200	146400	143384	132366	126906
C16:0 Ceramide (d18:1)	902442	821100	796523	784103	664806	676530	1143734	800812	971146	724558	756934	900368	880137	853121	949718	957602	900361	1147932	1041001	1061243	964647	1017255	918593	977983	776543	934721	902442	952797	823317	769131	1174101	892850	837706	609781	704205	757916	784672	902442	849579
C24:1 ceramide (d18:1)	365274	334652	329513	307714	308532	267316	391440	271920	364187	288986	334455	400523	416885	442833	325045	361169	362008	438691	322194	375903	373035	397500	295332	369901	371598	322256	365274	387573	293592	332660	363676	254878	528502	283353	289851	261312	336531	365274	405423
C34:1 DAG	154404	146931	28903	25727	38210	34297	18757	23601	452912	496043	391572	21520	461058	271504	46546	606344	355441	32097	30111	40570	50869	29612	32011	33216	29799	33776	154404	158782	38089	41288	24398	38813	279099	18926	15183	28172	29577	154404	150008
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	formula	mz	neutral_mass	refmet_name	rt
phenylalanine-d8	C9H3D8NO2	174.1357	173.1292	phenylalanine-d8 [iSTD]	6.69
valine-d8	C5H3D8NO2	126.1367	125.1292	valine-d8 [iSTD]	7.4
1-methyladenosine	C11H15N5O4	282.1193	281.1124	1-Methyladenosine	7.65
1-methylguanosine	C11H15N5O5	298.114	297.1073	1-Methylguanosine	5.06
1-methylhistamine	C6H11N3	126.1028	125.0953	1-Methylhistamine	9.54
1-methylnicotinamide	C7H9N2O	137.0708	137.0715	1-Methyl nicotinamide	8.2
21-deoxycortisol	C21H30O4	347.221	346.2144	21-Deoxycortisol	2.01
2'-deoxyadenosine	C10H13N5O3	252.1087	251.1018	Deoxyadenosine	5.18
2'-deoxycytidine	C9H13N3O4	228.0969	227.0906	Deoxycytidine	5.97
3-methylhistamine	C6H11N3	126.1028	125.0953	3-Methylhistamine	9.77
3-methylhistidine	C7H11N3O2	170.0917	169.0851	3-Methylhistidine	9.77
4-guanidinobutanoate	C5H11N3O2	146.0921	145.0851	4-Guanidinobutanoic acid	7.27
4-pyridoxate	C8H9NO4	184.0595	183.0532	4-Pyridoxic acid	4.08
5-hydroxytryptophol	C10H11NO2	178.0854	177.079	5-Hydroxytryptophol	1.83
5-methylcytidine	C10H15N3O5	258.1082	257.1012	5-Methylcytidine	5.99
5-methylcytosine	C5H7N3O	126.0663	125.0589	5-Methylcytosine	6.09
7-methylguanine	C6H7N5O	166.0717	165.0651	7-Methylguanine	5.74
acetylcholine	C7H16NO2	146.1172	146.1181	Acetylcholine	7.73
acisoga	C9H16N2O2	185.1275	184.121178	Acisoga	5.61
adenosine	C10H13N5O4	268.1037	267.0968	Adenosine	4.99
ADMA	C8H18N4O2	203.1493	202.143	Dimethylarginine	9.71
ala-ala	C6H12N2O3	161.0915	160.084793	Ala-Ala	7.99
alanine	C3H7NO2	90.0551	89.0477	Alanine	7.78
allantoin	C4H6N4O3	159.0508	158.044	Allantoin	3.61
alpha-glycerophosphocholine	C8H20NO6P	258.1098	257.1028	sn-Glycero-3-phosphocholine	10.4
anserine	C10H16N4O3	241.1287	240.1222	Anserine	10.45
arachidoyl ethanolamide	C22H45NO2	356.3515	355.345	Eicosanoyl-EA	1.99
arginine	C6H14N4O2	175.1181	174.1117	Arginine	9.1
asparagine	C4H8N2O3	133.0608	132.0535	Asparagine	7.88
aspartate	C4H7NO4	134.0448	133.0375	Aspartic acid	7.89
beta-guanidinopropionate	C4H9N3O2	132.0768	131.0695	3-Guanidinopropanoic acid	7.46
betaine	C5H11NO2	118.0865	117.079	Betaine	8.96
biliverdin	C33H34N4O6	583.254	582.2478	Biliverdin	1.95
butyrobetaine	C7H15NO2	146.1172	145.1103	3-Dehydroxycarnitine	8.78
N-acetylgalactosamine	C8H15NO6	222.0962	221.0899	N-Acetyl-D-galactosamine	5.49
carnitine	C7H15NO3	162.1118	161.1052	Carnitine	8.83
C2 carnitine	C9H17NO4	204.122	203.1158	CAR(2:0)	8.69
C3 carnitine	C10H19NO4	218.1378	217.1314	CAR(3:0)	8.35
C3-DC carnitine	C10H17NO6	248.1124	247.1056	CAR(DC3:0)	9.49
C3-DC-CH3 carnitine	C11H19NO6	262.1283	261.1212	CAR(DC3:0(2Me))	8.58
C4 carnitine	C11H21NO4	232.1536	231.1471	CAR(4:0)	8
C4-OH carnitine	C11H21NO5	248.1487	247.142	CAR(4:0(OH))	8.86
C5 carnitine	C12H23NO4	246.1695	245.1627	CAR(5:0)	7.76
C6 carnitine	C13H25NO4	260.1853	259.1784	CAR(6:0)	7.56
C7 carnitine	C14H27NO4	274.201	273.194	CAR(7:0)	7.4
C8 carnitine	C15H29NO4	288.2166	287.2097	CAR(8:0)	7.3
C10 carnitine	C17H33NO4	316.2475	315.241	CAR(10:0)	7.08
C12 carnitine	C19H37NO4	344.2788	343.2723	CAR(12:0)	6.89
C12:1 carnitine	C19H35NO4	342.2631	341.2566	CAR(12:1)	6.93
C14 carnitine	C21H41NO4	372.31	371.3036	CAR(14:0)	6.74
C14:1 carnitine	C21H39NO4	370.2944	369.2879	CAR(14:1)	6.74
C14:2 carnitine	C21H37NO4	368.2787	367.2723	CAR(14:2)	6.8
C16 carnitine	C23H45NO4	400.3413	399.3349	CAR(16:0)	6.62
C16-OH carnitine	C23H45NO5	416.3363	415.3298	CAR(16:0(OH))	7.06
C18 carnitine	C25H49NO4	428.3727	427.3662	CAR(18:0)	6.51
C18:1 carnitine	C25H47NO4	426.357	425.3505	CAR(18:1)	6.53
C18:1-OH carnitine	C25H47NO5	442.3521	441.3454	CAR(18:1(OH))	6.99
C18:2 carnitine	C25H45NO4	424.3413	423.3349	CAR(18:2)	6.59
C20 carnitine	C27H53NO4	456.4042	455.3975	CAR(20:0)	6.4
C20:4 carnitine	C31H54NO4	448.3413	447.3349	CAR(20:4)	6.49
cadaverine	C5H14N2	103.1232	102.1157	Cadaverine	9.28
C-glycosyltryptophan	C17H22N2O7	367.149	366.1427	C-Glycosyltryptophan	7.07
choline	C5H14NO	104.1071	104.1075	Choline	8.24
creatine	C4H9N3O2	132.0768	131.0695	Creatine	8.3
creatinine	C4H7N3O	114.0665	113.0589	Creatinine	6.43
cyclohexylamine	C6H13N	100.1122	99.1048	Cyclohexylamine	6.38
cytidine	C9H13N3O5	244.0923	243.0855	Cytidine	5.83
diacetylspermine	C14H30N4O2	287.2438	286.2369	N1,N12-Diacetylspermine	10.29
dimethylglycine	C4H9NO2	104.0708	103.0633	Dimethylglycine	8.51
ectoine	C6H10N2O2	143.0812	142.0742	Ectoine	8.88
glutamate	C5H9NO4	148.0601	147.0532	Glutamic acid	7.62
glutamine	C5H10N2O3	147.076	146.0691	Glutamine	8
glutathione reduced	C10H17N3O6S	308.0905	307.0838	Glutathione	7.87
glycine	C2H5NO2	76.0394	75.032	Glycine	7.89
guanidinoacetate	C3H7N3O2	118.0614	117.0538	Guanidoacetic acid	7.85
guanosine	C10H13N5O5	284.0985	283.0917	Guanosine	5.26
hippurate	C9H9NO3	180.0647	179.0582	Hippuric acid	2.64
histamine	C5H9N3	112.0872	111.0796	Histamine	9.14
histidine	C6H9N3O2	156.0763	155.0695	Histidine	9.19
homoarginine	C7H16N4O2	189.1336	188.1273	Homoarginine	9.14
hydroxyproline	C5H9NO3	132.0656	131.0582	Hydroxyproline	7.87
hypotaurine	C2H7NO2S	110.0273	109.0198	Hypotaurine	7.97
imidazole propionate	C6H8N2O2	141.0656	140.058578	Imidazolepropionic acid	7.43
imidazoleacetate	C5H6N2O2	127.0504	126.0429	Imidazoleacetic acid	8.05
inosine	C10H12N4O5	269.0877	268.0808	Inosine	4.88
isoleucine	C6H13NO2	132.1019	131.0946	Isoleucine	7.06
kynurenate	C10H7NO3	190.0488	189.0426	Kynurenic acid	5.25
L-alpha-glutamyl-L-Lysine	C11H21N3O5	276.1549	275.148122	Glu-Lys	9.66
leucine	C6H13NO2	132.1019	131.0946	Leucine	6.93
linoleoyl ethanolamide	C20H37NO2	324.289	323.2824	Linoleoyl-EA	1.99
lysine	C6H14N2O2	147.1124	146.1055	Lysine	9.33
methionine	C5H11NO2S	150.0579	149.0511	Methionine	7.01
methionine sulfoxide	C5H11NO3S	166.0526	165.046	Methionine sulfoxide	8.6
methyl N-methylanthranilate	C9H11NO2	166.0856	165.078979	Methyl N-methylanthranilate	1.99
methylguanidine	C2H7N3	74.0713	73.064	Methylguanidine	6.74
methylimidazoleacetate	C6H8N2O2	141.0657	140.0586	Methylimidazoleacetic acid	8.87
methylthioadenosine	C11H15N5O3S	298.0963	297.0896	5'-Methylthioadenosine	4.18
myristoleate	C14H26O2	227.1997	226.1933	Myristoleic acid	1.69
N1-acetylspermidine	C9H21N3O	188.1748	187.1685	N1-Acetylspermidine	9.7
N1-acetylspermine	C12H28N4O	245.2331	244.2263	N1-Acetylspermine	11.02
N1-methyl-2-pyridone-5-carboxamide	C7H8N2O2	153.0654	152.0586	N1-Methyl-2-pyridone-5-carboxamide	4.3
N2,N2-dimethylguanosine	C12H17N5O5	312.1296	311.12297	N2,N2-Dimethylguanosine	5.33
N4-acetylcytidine	C11H15N3O6	286.1029	285.0961	N4-Acetylcytidine	4.28
N6,N6,N6-trimethyllysine	C9H20N2O2	189.1587	188.1525	N-6-Trimethyllysine	11.18
N6,N6-dimethyllysine	C8H18N2O2	175.1433	174.136828	N(6),N(6)-Dimethyl-lysine	10.2
N6-acetyllysine	C8H16N2O3	189.1223	188.1161	N6-Acetyllysine	8.36
N6-methyllysine	C7H16N2O2	161.1279	160.1212	N(6)-Methyllysine	9.96
N-acetylalanine	C5H9NO3	132.0656	131.0582	N-Acetylalanine	3.94
N-acetylaspartate	C6H9NO5	176.0545	175.0481	N-Acetylaspartic acid	4.61
N-acetylglutamine	C7H12N2O4	189.0859	188.0797	N-Acetylglutamine	7.06
N-acetylhistamine	C7H11N3O	154.097	153.0902	N-Acetylhistamine	7.69
N-acetylhistidine	C8H11N3O3	198.0862	197.08	N-Acetylhistidine	8.45
N-acetylleucine	C8H15NO3	174.1117	173.1052	N-Acetylleucine	2.92
N-acetylmethionine	C7H13NO3S	192.068	191.0616	N-Acetylmethionine	3.48
N-acetylornithine	C7H14N2O3	175.1069	174.1004	N-Acetylornithine	8.38
N-acetylphenylalanine	C11H13NO3	208.0958	207.0895	N-Acetylphenylalanine	3.25
N-acetylputrescine	C6H14N2O	131.118	130.1106	N-Acetylputrescine	7.89
N-acetyltryptophan	C13H14N2O3	247.1072	246.1004	N-Acetyl-D-tryptophan	2.97
N-alpha-acetylarginine	C8H16N4O3	217.1286	216.1222	N-Acetylarginine	8.16
N-carbamoyl-beta-alanine	C4H8N2O3	133.0608	132.0535	Ureidopropionic acid	4.06
niacinamide	C6H6N2O	123.0557	122.048	Niacinamide	3.73
N-lauroylglycine	C14H27NO3	258.2061	257.199094	N-Lauroylglycine	2.39
N-methylproline	C6H11NO2	130.0864	129.078979	N-Methyl-proline	8.6
NMMA	C7H16N4O2	189.1336	188.1273	Targinine	9.37
oleoyl glycine	C20H37NO3	340.2838	339.2773	N-Oleoyl glycine	1.84
ornithine	C5H12N2O2	133.0972	132.0899	Ornithine	9.21
pantothenate	C9H17NO5	220.117	219.1107	Pantothenic acid	3.11
pantothenol	C9H19NO4	206.1377	205.1314	Pantothenol	3.8
phenylacetylglycine	C10H11NO3	194.0801	193.0739	Phenylacetylglycine	2.85
phenylalanine	C9H11NO2	166.0856	165.079	Phenylalanine	6.68
phosphocholine	C5H14NO4P	184.0723	183.066	Choline phosphate	10.74
pipecolate	C6H11NO2	130.0863	129.079	Pipecolic acid	7.96
pro-gly	C7H12N2O3	173.0913	172.084793	Pro-Gly	8.45
proline	C5H9NO2	116.0709	115.0633	Proline	8.09
proline-betaine	C7H13NO2	144.1016	143.0946	Proline betaine	9.21
pseudouridine	C9H12N2O6	245.0764	244.0695	Pseudouridine	4.01
pterin	C6H5N5O	164.0561	163.0494	Pterin	4.74
putrescine	C4H12N2	89.1074	88.1	Putrescine	9.31
S-adenosylhomocysteine	C14H20N6O5S	385.1281	384.1216	S-Adenosylhomocysteine	8.09
S-adenosylmethionine	C15H23N6O5S	399.1437	399.1451	S-Adenosylmethionine	10.08
SDMA	C8H18N4O2	203.1493	202.143	Symmetric dimethyl-arginine	9.59
serine	C3H7NO3	106.0501	105.0426	Serine	7.64
serotonin	C10H12N2O	177.1014	176.095	Serotonin	6.23
S-methyl-L-cysteine-S-oxide	C4H9NO3S	152.0382	151.030316	S-Methylcysteine S-oxide	8.6
taurine	C2H7NO3S	126.0222	125.0147	Taurine	6.09
thiamine	C12H17N4OS	265.1115	265.1123	Thiamine	9.66
threonine	C4H9NO3	120.066	119.0582	Threonine	7.58
trigonelline	C7H7NO2	138.0548	137.0477	Trigonelline	8.86
trimethylamine-N-oxide	C3H9NO	76.0757	75.0684	Trimethylamine N-oxide	8.12
tryptophan	C11H12N2O2	205.0961	204.0899	Tryptophan	6.47
tyrosine	C9H11NO3	182.0802	181.0739	Tyrosine	6.78
urate	C5H4N4O3	169.0349	168.0283	Uric acid	4.31
urocanate	C6H6N2O2	139.05	138.0429	Urocanic acid	4.55
valine	C5H11NO2	118.0866	117.079	Valine	7.38
warfarin	C19H16O4	309.1117	308.1049	Warfarin	1.72
xanthine	C5H4N4O2	153.0403	152.0334	Xanthine	3.77
xanthosine	C10H12N4O6	285.0826	284.0757	Xanthosine	4.25
C14:0 LPC	C22H46NO7P	468.3078	467.3012	LPC(14:0)	7.84
C16:1 LPC	C24H48NO7P	494.3239	493.3168	LPC(16:1)	7.76
C16:0 LPC	C24H50NO7P	496.3395	495.3325	LPC(0:0/16:0)	7.69
C18:3 LPC	C26H48NO7P	518.3215	517.3168	LPC(18:3)	7.69
C18:2 LPC	C26H50NO7P	520.3398	519.3325	LPC(0:0/18:2)	7.58
C18:1 LPC	C26H52NO7P	522.356	521.3481	LPC(18:1)	7.62
C18:0 LPC	C26H54NO7P	524.3712	523.3638	LPC(18:0)	7.58
C20:4 LPC A	C28H50NO7P	544.3401	543.3325	LPC(20:4)_hp_a	7.61
C20:4 LPC B	C28H50NO7P	544.3402	543.3325	LPC(20:4)_hp_b	7.47
C20:3 LPC	C28H52NO7P	546.3562	545.3481	LPC(20:3)	7.46
C20:1 LPC	C28H56NO7P	550.3874	549.3794	LPC(20:1)	7.4
C22:6 LPC	C30H50NO7P	568.3378	567.3325	LPC(22:6)	7.43
C22:5 LPC	C30H52NO7P	570.3542	569.3481	LPC(22:5)	7.4
C22:4 LPC	C30H54NO7P	572.3636	571.3638	LPC(22:4)	7.4
C16:1 LPC plasmalogen	C24H50NO6P	480.3445	479.3376	LPC(P-16:0)/LPC(O-16:1)	7.49
C18:1 LPC plasmalogen A	C26H54NO6P	508.3761	507.3689	LPC(P-18:0)/LPC(O-18:1)_hp_a	7.4
C18:1 LPC plasmalogen B	C26H54NO6P	508.3759	507.3689	LPC(P-18:0)/LPC(O-18:1)_hp_b	7.73
C16:0 LPE	C21H44NO7P	454.2923	453.2855	LPE(16:0)	6.25
C18:3 LPE	C23H42NO7P	476.2743	475.2699	LPE(18:3)	6.24
C18:2 LPE	C23H44NO7P	478.2925	477.2855	LPE(18:2)	6.16
C18:1 LPE	C23H46NO7P	480.3083	479.3012	LPE(18:1)	6.2
C18:0 LPE A	C23H48NO7P	482.324	481.3168	LPE(18:0)_hp_a	6.18
C18:0 LPE B	C23H48NO7P	482.3241	481.3168	LPE(18:0)_hp_b	7.76
C20:4 LPE	C25H44NO7P	502.2927	501.2855	LPE(20:4)	6.1
C20:0 LPE	C25H52NO7P	510.3553	509.3481	LPE(20:0)	7.63
C30:0 PC	C38H76NO8P	706.5344	705.5309	PC(30:0)	6.62
C32:2 PC	C40H76NO8P	730.5352	729.5309	PC(32:2)	6.59
C34:4 PC	C42H76NO8P	754.5329	753.5309	PC(34:4)	6.52
C34:3 PC	C42H78NO8P	756.5473	755.5465	PC(34:3)	6.53
C36:2 PC	C44H84NO8P	786.595	785.5935	PC(36:2)	6.51
C34:3 PC plasmalogen	C42H80NO7P	742.571	741.5672	PC(P-34:2)/PC(O-34:3)	6.51
C36:5 PC plasmalogen	C44H80NO7P	766.5693	765.5672	PC(P-36:4)/PC(O-36:5)	6.42
C36:3 PE plasmalogen	C41H78NO7P	728.5554	727.5516	PE(P-36:2)/PE(O-36:3)	5.4
C38:7 PC plasmalogen	C46H80NO7P	790.5696	789.5672	PC(P-38:6)/PC(O-38:7)	6.39
C38:6 PC plasmalogen	C46H82NO7P	792.5854	791.5829	PC(P-38:5)/PC(O-38:6)	6.38
C34:2 PE	C39H74NO8P	716.5189	715.5152	PE(34:2)	5.47
C34:0 PE	C39H78NO8P	720.5502	719.5465	PE(34:0)	6.61
C36:4 PE	C41H74NO8P	740.5192	739.5152	PE(36:4)	5.4
C36:2 PE	C41H78NO8P	744.5507	743.5465	PE(36:2)	5.44
C38:6 PE	C43H74NO8P	764.5169	763.5152	PE(38:6)	5.38
C38:4 PE	C43H78NO8P	768.5472	767.5465	PE(38:4)	5.37
C40:6 PE	C45H78NO8P	792.5486	791.5465	PE(40:6)	5.34
C34:3 PE plasmalogen	C39H74NO7P	700.5236	699.5203	PE(P-34:2)/PE(O-34:3)	5.43
C34:2 PE plasmalogen	C39H76NO7P	702.5393	701.5359	PE(P-34:1)/PE(O-34:2)	5.42
C36:5 PE plasmalogen	C41H74NO7P	724.5241	723.5203	PE(P-36:4)/PE(O-36:5)	5.35
C38:7 PE plasmalogen	C43H74NO7P	748.522	747.5203	PE(P-38:6)/PE(O-38:7)	5.33
C38:6 PE plasmalogen	C43H76NO7P	750.5375	749.5359	PE(P-38:5)/PE(O-38:6)	5.32
C38:5 PE plasmalogen	C43H78NO7P	752.5529	751.5516	PE(P-38:4)/PE(O-38:5)	5.38
C40:7 PE plasmalogen	C45H78NO7P	776.5537	775.5516	PE(P-40:6)/PE(O-40:7)	5.29
C14:0 SM	C37H75N2O6P	675.5392	674.5363	SM(d18:1/14:0)	7.22
C16:1 SM	C39H77N2O6P	701.5553	700.5519	SM(d18:1/16:1)	7.14
C16:0 SM	C39H79N2O6P	703.5707	702.5676	SM(d18:1/16:0)	7.13
C18:1 SM	C41H81N2O6P	729.5871	728.5832	SM(d18:1/18:1)	7.06
C18:0 SM	C41H83N2O6P	731.6027	730.5989	SM(d18:1/18:0)	7.05
C20:0 SM	C43H87N2O6P	759.6319	758.6302	SM(d18:1/20:0)	6.99
C22:0 SM	C45H91N2O6P	787.6633	786.6615	SM(d18:1/22:0)	6.93
sphingosine	C18H37NO2	300.2891	299.2824	Sphingosine	5.71
phytosphingosine	C18H39NO3	318.2996	317.293	Phytosphingosine	5.83
sphinganine	C18H39NO2	302.3047	301.2981	Sphinganine	5.73
C16:0 Ceramide (d18:1)	C34H67NO3	538.5197	537.5121	Cer(d18:1/16:0)	1.86
C24:1 ceramide (d18:1)	C42H83NO3	648.6257	649.6373	Cer(d18:0/24:1)	1.81
C34:1 DAG	C37H70O5	612.5533	594.5223	DG(34:1)	1.59
METABOLITES_END
#END