#METABOLOMICS WORKBENCH westcoastmetabolomics_20230727_151232 DATATRACK_ID:4190 STUDY_ID:ST002815 ANALYSIS_ID:AN004582 PROJECT_ID:PR001748
VERSION             	1
CREATED_ON             	August 17, 2023, 11:27 am
#PROJECT
PR:PROJECT_TITLE                 	Investigation of metabolism in hypertrophic cardiomyopathy
PR:PROJECT_SUMMARY               	We propose the use of targeted metabolomics to define the metabolic and
PR:PROJECT_SUMMARY               	molecular pathways altered in 2 mouse models (R92W-TnT and R403Q-MHC) of
PR:PROJECT_SUMMARY               	hypertrophic cardiomyopathy (HCM) that span the spectrum of human disease (heart
PR:PROJECT_SUMMARY               	failure and sudden death), with the goal of identifying treatment targets.
PR:PROJECT_SUMMARY               	Parallel targeted metabolomics studies will be performed in heart tissue and
PR:PROJECT_SUMMARY               	plasma at rest and following inotrope stimulation. Since energy compromise is
PR:PROJECT_SUMMARY               	expected to be most marked when the heart is subject to increased workload, as
PR:PROJECT_SUMMARY               	is the case during high-intensity exercise or inotropic stimulation, we propose
PR:PROJECT_SUMMARY               	metabolomics studies in heart tissue and plasma, at rest and following inotrope
PR:PROJECT_SUMMARY               	stimulation. We anticipate that the results of these studies will allow us to
PR:PROJECT_SUMMARY               	move forward with further investigations into specific metabolites of interest
PR:PROJECT_SUMMARY               	as biomarkers, to be tested in HCM patients in future studies.
PR:INSTITUTE                     	University of California, San Francisco
PR:DEPARTMENT                    	Hypertrophic Cardiomyopathy Center of Excellence
PR:LABORATORY                    	UCSF Smith Cardiovascular Research Building
PR:LAST_NAME                     	Abraham
PR:FIRST_NAME                    	Maria Roselle
PR:ADDRESS                       	555 Mission Bay Boulevard South, San Francisco, CA 94158
PR:EMAIL                         	Roselle.Abraham@ucsf.edu
PR:PHONE                         	415-502-3911
PR:CONTRIBUTORS                  	Arpana Vaniya (avaniya@ucdavis.edu), Anja Karlstaedt (Anja.Karlstaedt@cshs.org)
#STUDY
ST:STUDY_TITLE                   	Investigation of metabolism in hypertrophic cardiomyopathy - HILIC
ST:STUDY_SUMMARY                 	We propose the use of targeted metabolomics to define the metabolic and
ST:STUDY_SUMMARY                 	molecular pathways altered in 2 mouse models (R92W-TnT and R403Q-MHC) of
ST:STUDY_SUMMARY                 	hypertrophic cardiomyopathy (HCM) that span the spectrum of human disease (heart
ST:STUDY_SUMMARY                 	failure and sudden death), with the goal of identifying treatment targets.
ST:STUDY_SUMMARY                 	Parallel targeted metabolomics studies will be performed in heart tissue and
ST:STUDY_SUMMARY                 	plasma at rest and following inotrope stimulation. Since energy compromise is
ST:STUDY_SUMMARY                 	expected to be most marked when the heart is subject to increased workload, as
ST:STUDY_SUMMARY                 	is the case during high-intensity exercise or inotropic stimulation, we propose
ST:STUDY_SUMMARY                 	metabolomics studies in heart tissue and plasma, at rest and following inotrope
ST:STUDY_SUMMARY                 	stimulation. We anticipate that the results of these studies will allow us to
ST:STUDY_SUMMARY                 	move forward with further investigations into specific metabolites of interest
ST:STUDY_SUMMARY                 	as biomarkers, to be tested in HCM patients in future studies.
ST:INSTITUTE                     	University of California, San Francisco
ST:DEPARTMENT                    	Hypertrophic Cardiomyopathy Center of Excellence
ST:LABORATORY                    	UCSF Smith Cardiovascular Research Building
ST:LAST_NAME                     	Abraham
ST:FIRST_NAME                    	Maria Roselle
ST:ADDRESS                       	555 Mission Bay Boulevard South, San Francisco, CA 94158
ST:EMAIL                         	Roselle.Abraham@ucsf.edu
ST:NUM_GROUPS                    	2 groups of 2 (i.e., mutant vs control of two mouse models of HCM (R402Q-MyHC,
ST:NUM_GROUPS                    	R92W-TnT)
ST:TOTAL_SUBJECTS                	32
ST:PHONE                         	415-502-3911
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	M438	Treatment:Control MHC	RAW_FILE_NAME=Abraham057_MX394162_posHILIC_M438_011.wiff
SUBJECT_SAMPLE_FACTORS           	-	M440	Treatment:Control MHC	RAW_FILE_NAME=Abraham007_MX394162_posHILIC_M440_012.wiff
SUBJECT_SAMPLE_FACTORS           	-	M447	Treatment:Control MHC	RAW_FILE_NAME=Abraham045_MX394162_posHILIC_M447_009.wiff
SUBJECT_SAMPLE_FACTORS           	-	M485	Treatment:Control MHC	RAW_FILE_NAME=Abraham020_MX394162_posHILIC_M485_013.wiff
SUBJECT_SAMPLE_FACTORS           	-	M487	Treatment:Control MHC	RAW_FILE_NAME=Abraham004_MX394162_posHILIC_M487_014.wiff
SUBJECT_SAMPLE_FACTORS           	-	M492	Treatment:Control MHC	RAW_FILE_NAME=Abraham037_MX394162_posHILIC_M492_016.wiff
SUBJECT_SAMPLE_FACTORS           	-	M499	Treatment:Control MHC	RAW_FILE_NAME=Abraham016_MX394162_posHILIC_M499_010_2.wiff
SUBJECT_SAMPLE_FACTORS           	-	M503	Treatment:Control MHC	RAW_FILE_NAME=Abraham038_MX394162_posHILIC_M503_025.wiff
SUBJECT_SAMPLE_FACTORS           	-	T515	Treatment:Control TNT	RAW_FILE_NAME=Abraham043_MX394162_posHILIC_T515_041.wiff
SUBJECT_SAMPLE_FACTORS           	-	T518	Treatment:Control TNT	RAW_FILE_NAME=Abraham022_MX394162_posHILIC_T518_042.wiff
SUBJECT_SAMPLE_FACTORS           	-	T520	Treatment:Control TNT	RAW_FILE_NAME=Abraham006_MX394162_posHILIC_T520_043.wiff
SUBJECT_SAMPLE_FACTORS           	-	T522	Treatment:Control TNT	RAW_FILE_NAME=Abraham005_MX394162_posHILIC_T522_044_2.wiff
SUBJECT_SAMPLE_FACTORS           	-	T524	Treatment:Control TNT	RAW_FILE_NAME=Abraham024_MX394162_posHILIC_T524_045.wiff
SUBJECT_SAMPLE_FACTORS           	-	T544	Treatment:Control TNT	RAW_FILE_NAME=Abraham046_MX394162_posHILIC_T544_046.wiff
SUBJECT_SAMPLE_FACTORS           	-	T545	Treatment:Control TNT	RAW_FILE_NAME=Abraham060_MX394162_posHILIC_T545_047.wiff
SUBJECT_SAMPLE_FACTORS           	-	T547	Treatment:Control TNT	RAW_FILE_NAME=Abraham054_MX394162_posHILIC_T547_048.wiff
SUBJECT_SAMPLE_FACTORS           	-	M500	Treatment:MHC	RAW_FILE_NAME=Abraham017_MX394162_posHILIC_M500_015.wiff
SUBJECT_SAMPLE_FACTORS           	-	M439	Treatment:MHC	RAW_FILE_NAME=Abraham021_MX394162_posHILIC_M439_026.wiff
SUBJECT_SAMPLE_FACTORS           	-	M441	Treatment:MHC	RAW_FILE_NAME=Abraham062_MX394162_posHILIC_M441_027.wiff
SUBJECT_SAMPLE_FACTORS           	-	M504	Treatment:MHC	RAW_FILE_NAME=Abraham039_MX394162_posHILIC_M504_028.wiff
SUBJECT_SAMPLE_FACTORS           	-	M483	Treatment:MHC	RAW_FILE_NAME=Abraham051_MX394162_posHILIC_M483_029.wiff
SUBJECT_SAMPLE_FACTORS           	-	M486	Treatment:MHC	RAW_FILE_NAME=Abraham047_MX394162_posHILIC_M486_030.wiff
SUBJECT_SAMPLE_FACTORS           	-	M540	Treatment:MHC	RAW_FILE_NAME=Abraham042_MX394162_posHILIC_M540_031.wiff
SUBJECT_SAMPLE_FACTORS           	-	M498	Treatment:MHC	RAW_FILE_NAME=Abraham011_MX394162_posHILIC_M498_032_2.wiff
SUBJECT_SAMPLE_FACTORS           	-	T519	Treatment:TNT	RAW_FILE_NAME=Abraham030_MX394162_posHILIC_T519_057.wiff
SUBJECT_SAMPLE_FACTORS           	-	T521	Treatment:TNT	RAW_FILE_NAME=Abraham061_MX394162_posHILIC_T521_058.wiff
SUBJECT_SAMPLE_FACTORS           	-	T523	Treatment:TNT	RAW_FILE_NAME=Abraham002_MX394162_posHILIC_T523_059.wiff
SUBJECT_SAMPLE_FACTORS           	-	T525	Treatment:TNT	RAW_FILE_NAME=Abraham027_MX394162_posHILIC_T525_060.wiff
SUBJECT_SAMPLE_FACTORS           	-	T527	Treatment:TNT	RAW_FILE_NAME=Abraham013_MX394162_posHILIC_T527_061.wiff
SUBJECT_SAMPLE_FACTORS           	-	T540	Treatment:TNT	RAW_FILE_NAME=Abraham055_MX394162_posHILIC_T540_062.wiff
SUBJECT_SAMPLE_FACTORS           	-	T542	Treatment:TNT	RAW_FILE_NAME=Abraham048_MX394162_posHILIC_T542_063_2.wiff
SUBJECT_SAMPLE_FACTORS           	-	T546	Treatment:TNT	RAW_FILE_NAME=Abraham032_MX394162_posHILIC_T546_064.wiff
SUBJECT_SAMPLE_FACTORS           	-	Biorec001	Treatment:QC	RAW_FILE_NAME=Biorec001_MX394162_posHILIC_preAbraham001.wiff
SUBJECT_SAMPLE_FACTORS           	-	Biorec002	Treatment:QC	RAW_FILE_NAME=Biorec002_MX394162_posHILIC_postAbraham010.wiff
SUBJECT_SAMPLE_FACTORS           	-	Biorec003	Treatment:QC	RAW_FILE_NAME=Biorec003_MX394162_posHILIC_postAbraham020.wiff
SUBJECT_SAMPLE_FACTORS           	-	Biorec004	Treatment:QC	RAW_FILE_NAME=Biorec004_MX394162_posHILIC_postAbraham030.wiff
SUBJECT_SAMPLE_FACTORS           	-	Biorec005	Treatment:QC	RAW_FILE_NAME=Biorec005_MX394162_posHILIC_postAbraham040.wiff
SUBJECT_SAMPLE_FACTORS           	-	Biorec006	Treatment:QC	RAW_FILE_NAME=Biorec006_MX394162_posHILIC_postAbraham050.wiff
SUBJECT_SAMPLE_FACTORS           	-	Biorec007	Treatment:QC	RAW_FILE_NAME=Biorec007_MX394162_posHILIC_postAbraham064.wiff
SUBJECT_SAMPLE_FACTORS           	-	MtdBlank001	Treatment:Method Blank	RAW_FILE_NAME=MtdBlank001_MX394162_posHILIC_preAbraham001.wiff
SUBJECT_SAMPLE_FACTORS           	-	MtdBlank002	Treatment:Method Blank	RAW_FILE_NAME=MtdBlank002_MX394162_posHILIC_postAbraham010.wiff
SUBJECT_SAMPLE_FACTORS           	-	MtdBlank003	Treatment:Method Blank	RAW_FILE_NAME=MtdBlank003_MX394162_posHILIC_postAbraham020.wiff
SUBJECT_SAMPLE_FACTORS           	-	MtdBlank004	Treatment:Method Blank	RAW_FILE_NAME=MtdBlank004_MX394162_posHILIC_postAbraham030.wiff
SUBJECT_SAMPLE_FACTORS           	-	MtdBlank005	Treatment:Method Blank	RAW_FILE_NAME=MtdBlank005_MX394162_posHILIC_postAbraham040.wiff
SUBJECT_SAMPLE_FACTORS           	-	MtdBlank006	Treatment:Method Blank	RAW_FILE_NAME=MtdBlank006_MX394162_posHILIC_postAbraham050.wiff
SUBJECT_SAMPLE_FACTORS           	-	MtdBlank007	Treatment:Method Blank	RAW_FILE_NAME=MtdBlank007_MX394162_posHILIC_postAbraham064.wiff
#COLLECTION
CO:COLLECTION_SUMMARY            	Excision while the heart still beating and flash freeze within 15 seconds of
CO:COLLECTION_SUMMARY            	excision
CO:SAMPLE_TYPE                   	Heart
#TREATMENT
TR:TREATMENT_SUMMARY             	Saline IP and heparine SC injection in control & mutant group. After 10 minutes
TR:TREATMENT_SUMMARY             	of saline injection we performed cervical dislocation, whole heart excision and
TR:TREATMENT_SUMMARY             	flash freeze within 15 seconds of excision.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	2 mg of lyophilized tissue extracted with 1 mL 3:3:2 ACN/IPA/H2O 450 uL of
SP:SAMPLEPREP_SUMMARY            	extract dried and resuspended in 80:20 ACN/H2O.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Waters Acquity UPLC BEH Amide VanGuard pre-column (1.7 μm , 5 mm × 2.1 mm;)
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Agilent 1290
CH:COLUMN_NAME                   	Waters Acquity UPLC BEH Amide Column, 1.7 μm, 2.1 mm x 150 mm) Pre-column:
CH:COLUMN_NAME                   	Waters Acquity UPLC BEH Amide VanGuard pre-column (1.7 μm , 5 mm × 2.1 mm;)
CH:SOLVENT_A                     	Ultrapure water with 10 mM ammonium formiate + 0.125% formic acid, pH 3
CH:SOLVENT_B                     	95:5 v/v acetonitrile:ultrapure water w/ 10 mM ammonium formiate + 0.125% formic
CH:SOLVENT_B                     	acid, pH 3
CH:FLOW_GRADIENT                 	0 min 100% (B), 0-2 min 100% (B), 2-7 min 70% (B), 7.7-9 min 40% (B), 9.5-10.25
CH:FLOW_GRADIENT                 	min 30% (B), 10.25- 12.75 min 100% (B), 16.75 min 100% (B)
CH:FLOW_RATE                     	0.4 mL/min
CH:COLUMN_TEMPERATURE            	40C
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:LABORATORY_NAME               	UC Davis West Coast Metabolomics Center
#MS
MS:INSTRUMENT_NAME               	ABI Sciex 6600 TripleTOF
MS:INSTRUMENT_TYPE               	Triple TOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	The triple time-of-flight (TTOF) mass spectrometers are operated with
MS:MS_COMMENTS                   	electrospray ionization (ESI) performing full scan in the mass range m/z 50-1500
MS:MS_COMMENTS                   	in positive mode. Instrument parameters are as follows: Gas Temp 500°C, Ion
MS:MS_COMMENTS                   	Source Gas 1 50, Ion Source Gas 2 50, Curtain Gas 34, Ion Spray Voltage 4000 V.
MS:MS_COMMENTS                   	Data was collected in centroid mode, cycle time 0.5 seconds for a total of 1679
MS:MS_COMMENTS                   	cycles. Full MS-ddMS/MS was acquired.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	peak heights
MS_METABOLITE_DATA_START
Samples	M438	M440	M447	M485	M487	M492	M499	M503	T515	T518	T520	T522	T524	T544	T545	T547	M500	M439	M441	M504	M483	M486	M540	M498	T519	T521	T523	T525	T527	T540	T542	T546	Biorec001	Biorec002	Biorec003	Biorec004	Biorec005	Biorec006	Biorec007	MtdBlank001	MtdBlank002	MtdBlank003	MtdBlank004	MtdBlank005	MtdBlank006	MtdBlank007
Factors	Treatment:Control MHC	Treatment:Control MHC	Treatment:Control MHC	Treatment:Control MHC	Treatment:Control MHC	Treatment:Control MHC	Treatment:Control MHC	Treatment:Control MHC	Treatment:Control TNT	Treatment:Control TNT	Treatment:Control TNT	Treatment:Control TNT	Treatment:Control TNT	Treatment:Control TNT	Treatment:Control TNT	Treatment:Control TNT	Treatment:MHC	Treatment:MHC	Treatment:MHC	Treatment:MHC	Treatment:MHC	Treatment:MHC	Treatment:MHC	Treatment:MHC	Treatment:TNT	Treatment:TNT	Treatment:TNT	Treatment:TNT	Treatment:TNT	Treatment:TNT	Treatment:TNT	Treatment:TNT	Treatment:QC	Treatment:QC	Treatment:QC	Treatment:QC	Treatment:QC	Treatment:QC	Treatment:QC	Treatment:Method Blank	Treatment:Method Blank	Treatment:Method Blank	Treatment:Method Blank	Treatment:Method Blank	Treatment:Method Blank	Treatment:Method Blank
1_15N2-L-Arginine iSTD	15482	16089	14164	9239	10305	6050	4271	3845	11049	6147	20015	4976	5948	13916	11407	9973	2432	12679	7173	3636	8587	11921	14420	4252	5857	11225	11772	7207	7019	16434	7501	9345	10521	10295	6290	5246	11370	12728	7197	14263	13679	5005	9013	18090	16620	9695
1_CUDA iSTD	52755	59793	46891	78730	84144	75783	89650	81626	33218	81685	79823	83527	89494	35455	71520	52564	82362	59621	77404	76112	47223	25102	21959	78939	91293	62380	84941	87692	87535	94724	92906	99786	168872	145670	146302	121956	131006	142156	146323	135329	110569	82244	96791	77396	112241	108770
1_D3-1-Methylnicotinamide iSTD	2744052	2426296	2717986	1592982	1831977	1165903	889646	960127	2462449	1244446	2838594	857892	1208374	2691206	2046336	2089926	907101	1526782	1319122	879694	2170340	2632358	2521448	761176	1024470	1913174	1997375	1286478	1311642	2204860	1035461	1045226	2199590	1910812	1477932	1000680	2031221	2452850	1388986	2169246	1835704	890025	1214078	2393128	2289142	1483031
1_D3-AC(2:0) iSTD	326611	305427	405888	284358	326140	189227	131053	165516	228048	186518	357751	131888	175008	368967	240003	197806	89789	251556	195809	103569	228769	303239	389526	124632	150490	262338	329513	213835	265676	385720	178612	185548	689327	627632	430232	261748	666344	710698	405805	615160	549362	208821	344123	769598	733545	411066
1_D3-Creatine iSTD	17664	18728	24647	19868	27213	12625	8933	12400	13345	11588	29177	11857	11857	24251	20321	12182	7650	18486	15217	9703	13916	16681	17982	11307	11438	19152	25433	19564	20644	28722	17498	17678	192558	175454	125838	82536	203958	222724	135768	285390	248538	78233	161126	332582	330854	200723
1_D3-Creatinine iSTD	578772	590531	664141	492922	626411	367015	259700	319649	458462	343891	747285	279239	363411	621404	581622	465240	231036	471717	407777	262164	425847	542319	445050	275803	381686	672103	791899	503551	537749	799493	415835	411787	671559	570436	492409	359056	621674	720171	479519	970167	822672	416406	554598	1103371	1025427	705891
1_D3-DL-Alanine iSTD	2844	2290	3097	1829	2176	871	617	871	2677	913	4147	686	644	3408	2002	1439	445	1448	1335	558	1207	1838	2800	690	931	2444	2261	1378	1709	3440	1470	1341	7957	7346	4793	3267	8348	10190	5714	9515	8854	2857	5849	11678	10928	7053
1_D3-DL-Aspartic acid iSTD	39170	38355	37747	18755	20525	10077	9130	8949	30650	10767	43763	9806	10453	36560	26620	22959	2971	17925	12378	6476	17651	29342	30706	7953	9119	25726	23824	11696	14465	40810	9984	18303	22049	21113	13710	8131	26172	29357	17335	29176	26188	9265	16461	39678	34440	19622
1_D3-DL-Glutamic acid iSTD	63258	58845	59925	28641	31406	17555	13424	13822	43640	17488	67368	16302	16759	56987	38446	34021	4974	28433	22160	9483	31314	43068	48328	13434	14323	39349	34836	19936	22654	56894	20871	27654	53214	48851	34629	17377	48004	55712	32461	51704	46910	21332	33043	63542	57426	34392
1_D3-Histamine, N-methyl- iSTD	18552	19713	20468	11945	12808	8652	6274	7012	17060	9052	19261	6514	9318	20141	14956	14603	5391	12063	12103	5876	16262	18013	19541	5623	7386	16028	15242	9286	10928	17150	8815	7778	17999	16025	10951	7910	19210	20291	11346	15018	12664	3072	9901	21074	18510	11622
1_D3-L-Carnitine iSTD	450386	441162	527153	451878	599767	268730	217115	276889	351873	266297	660975	284838	328976	609460	514524	300891	154207	446985	315114	189989	291682	324911	323205	234411	272410	461306	589108	467031	431604	565075	337607	370542	555144	563509	447944	342802	456341	538168	446680	1100098	975112	464838	757428	1287436	1253694	812066
1_D5-L-Glutamine iSTD	26526	28009	28729	17999	21261	10370	8082	11252	23485	11939	36165	10555	11403	27090	23095	19763	5531	16981	13410	7232	16566	21696	24921	8739	10202	20530	21806	14519	14147	167165	85160	79983	33594	31689	26025	91225	171221	192006	131522	292000	242834	28556	156342	341280	302222	197667
1_D9-Betaine iSTD	1294102	1163301	1279605	830297	992577	575362	408067	500036	996171	617240	1365552	429313	608779	1025242	934717	802502	301350	821632	679467	339555	766050	860616	1157094	382811	497838	819367	1041656	668597	692684	1065763	557272	479900	1391805	1265182	973246	594811	1286418	1478264	905995	1692833	1499879	675056	922902	1983463	1899255	1118326
1_D9-Butyrobetaine iSTD	1038640	1044878	1194205	900365	1156055	537162	423333	536528	793848	533879	1506317	530463	601463	1290611	1055460	695707	284304	857164	639157	361343	633107	755648	760396	425336	528146	988149	1146683	847609	824364	1192636	634151	702074	1227205	1253464	929299	643883	984550	1170505	900914	1893665	1680168	709636	1264001	2204918	2146878	1374038
1_D9-Caffeine iSTD	49218	49233	51224	49218	53990	43469	40203	42118	42837	45898	55050	42791	49351	49661	53229	49389	41018	43477	53248	43658	50652	49142	44886	40925	43264	46082	50216	47176	44880	52832	41512	45116	50768	47900	51006	48262	42406	51551	44351	50364	47701	40792	42781	41145	47857	44849
1_D9-Choline iSTD	587030	521355	557167	387912	485360	252919	175853	222246	399155	255078	593386	189982	251031	489856	431782	419324	174187	396488	359479	195222	385758	534654	470110	193850	238128	421705	446364	286097	283514	512933	223557	247535	769986	629675	469428	302108	679063	849309	473747	796244	652350	291726	449005	940570	920106	574980
1_D9-Crotonobetaine iSTD	600132	555780	669742	508930	667041	315712	248654	313206	478010	314363	822800	306137	368958	701323	631984	402220	183341	486070	363852	221534	389149	444252	439119	253492	319905	584936	665676	509765	491604	706569	383247	419071	801863	776069	576547	424610	708521	852997	582537	1269804	1096408	500967	805641	1458659	1385210	881176
1_D9-TMAO iSTD	115400	103453	108149	52620	64420	35858	26459	27269	99117	37513	112109	27321	38237	95459	76672	81044	21119	49277	45862	26121	76838	104957	98143	23662	30442	76199	70567	37490	45329	102714	31051	33653	88681	79525	54673	30463	81849	105772	58039	91524	74084	26677	45702	117195	99275	61665
1_Val-Tyr-Val iSTD	205162	200296	195198	102060	133433	81918	50861	67136	222927	83291	222664	54187	79554	185630	162453	205415	47777	109384	100413	62279	205944	189688	197144	45593	72310	150016	156976	89357	105082	282271	106213	92005	171484	130100	113892	100140	251076	276836	186040	295810	222416	56996	121214	366391	281742	185346
(2R)-3-Hydroxyisovaleroylcarnitine	91733	125255	111428	58171	36492	62637	55128	38397	115303	78849	98161	44565	56181	93961	59558	122698	54794	48272	60800	66252	147125	151096	176972	40316	71256	98548	66131	51798	67112	120018	66927	72880	4064	3618	2673	2044	4777	5182	2721	454	461	438	414	391	436	435
(3-Carboxypropyl)trimethylammonium	233084	298498	283566	158040	167635	149586	134645	129792	313468	183250	301700	152408	155145	317030	219502	355772	213599	211399	240216	268311	413890	478744	354003	158487	210809	239782	138736	110795	130341	244686	209429	201779	25744	25903	19667	12383	20340	23438	16759	130	102	120	90	137	129	111
(R)-Butyrylcarnitine	3689831	4186769	2348963	1160586	1322466	1214072	2002689	726384	6173185	1923332	3824048	1405206	2564227	2767126	4263546	5790007	1889619	1146296	1580596	1401836	3084566	3660776	1502655	750180	1100992	2044286	1230648	1018235	591050	1380961	922141	1058186	50458	40003	32396	17580	49723	51647	29252	736	579	630	660	730	893	798
1,3-Dicyclohexylurea	16164	18012	13455	39256	32848	41124	47256	38090	25761	88958	44672	92475	95894	22024	50835	39454	45997	31110	34687	74501	16793	9970	13601	74109	85722	43515	59461	85023	77566	20254	31297	31441	15193	21002	28675	14987	4882	6982	18080	5515	7110	28079	29134	4238	17145	18732
1-Methyladenosine	12656	13927	13426	5875	5491	9082	5950	3593	27251	9346	13028	2514	6570	20406	6674	19366	8162	3154	5249	8809	22079	29197	19478	3722	7652	15740	8266	4535	9056	18832	6332	5533	4926	4316	2418	1991	7164	6629	3109	30	30	22	28	26	23	22
1-Methylhistamine	21877	20590	18158	10940	11459	12365	12957	9383	47179	17773	20736	8185	19780	21336	16016	40186	11545	7634	10158	11523	27317	30004	23358	7560	11598	19948	14317	7359	10918	15787	11260	14819	219	249	194	188	222	276	225	205	190	177	180	156	189	170
1-Methyl-L-histidine	8076	2123	7414	3118	3908	3380	2824	1882	12719	3348	1756	1097	2922	8831	3881	7680	2125	2862	2762	3492	1759	9121	1706	1865	3506	7102	4991	3281	3781	7901	48017	3624	8935	5668	4278	2527	7825	3049	3991	1945	1939	1606	1284	2189	2427	1575
1-Methylnicotinamide	51292	37297	48164	23984	32705	43174	30272	13731	58018	35067	39945	12151	24457	79688	34676	88802	41305	19386	13883	42680	64674	111688	49629	20444	46228	53432	56138	32908	58241	75999	55879	25105	35132	28547	23794	15423	34357	36719	20137	900	805	673	690	969	965	717
1-Monostearin	3424	2935	4744	6298	6010	4319	15784	19319	6126	10429	4501	5542	6750	3309	2792	4062	25024	3301	5112	11148	2785	3989	11533	8035	4907	4577	8508	9767	5953	3983	4264	7887	1738	1977	2866	2770	1509	1957	2270	1268	1433	1964	1399	1310	1731	1396
2,2',2''-Nitrilotriethanol	4908	10740	3862	2280	3644	1509	2959	4946	1425	1413	4805	1782	5495	5622	4278	6465	2049	3358	3575	1902	5019	882	3567	1077	3098	33120	4884	13821	12168	26240	21722	15970	15093	9048	23347	20810	15120	37223	47921	45554	5056	11551	4547	7869	18265	14068
2,2-Bis[hydroxymethyl]-2,2',2''-nitrilotriethanol	709	657	748	7148	771	834	705	652	609	682	664	626	754	1863	749	666	717	641	660	706	752	755	640	606	708	692	657	709	590	752	791	872	636	645	662	727	646	713	680	900	540	562	472	494	906	566
2'-Deoxycytidine	10667	11176	14136	5793	7195	8228	6329	3126	19391	5919	10781	2797	6813	14074	6676	16958	8563	3519	5430	7861	18027	25461	17425	3807	3797	8697	4800	3390	4543	12346	4087	3542	89	77	75	61	68	80	70	77	63	64	74	72	80	74
2-Methylbutyryl-L-carnitine	339894	254564	202149	67140	79019	102732	273198	62994	408996	218916	214986	92468	165871	225574	225393	335690	259806	122195	176492	129908	297243	422977	152006	76209	83694	205916	78132	78186	73735	113079	97890	142803	31804	25170	22869	13275	28568	31814	21410	584	447	366	345	424	460	454
2'-O-Methylcytidine	883	903	1294	794	1447	1164	1160	749	2022	984	1374	377	925	2922	796	1994	1520	565	836	1987	1843	4385	1539	978	1482	1709	878	724	1057	1559	1796	1050	626	483	413	292	619	544	370	90	97	87	77	83	95	91
2-Palmitoylglycerol	1142	978	1368	1640	1318	1532	3066	2410	1615	2465	1333	2015	2343	1136	1159	1173	4247	1192	1565	2846	815	1258	1496	1919	2010	1652	1851	2841	2544	1237	1262	2258	20806	18590	18895	15212	15924	12616	12483	545	516	634	488	491	513	486
3-alpha.-Galactobiose	856	940	3532	3388	158	3931	5220	2246	537	3603	3758	1246	2137	1282	3235	3169	17101	9588	1950	5097	3910	1647	3070	4036	2928	2293	484	3562	7636	1090	279	2867	241	150	105	150	71	72	147	354	187	274	405	217	199	506
3-Hydroxybutyrylcarnitine	863188	1841731	501264	626238	551849	256618	448213	114206	2625167	292985	1214234	411676	659483	1179185	1674806	2431570	645146	509638	555349	503197	922659	1424144	930734	258366	426019	759474	439763	335356	245751	854657	482891	448735	2407	1902	1551	872	2288	2547	1429	148	145	151	128	192	244	169
3-Hydroxyhexadecanoylcarnitine	129850	149586	49571	122212	101150	100138	502729	41522	117421	190591	156193	609812	662222	93180	303281	226698	328748	62752	143618	58878	44080	44481	22051	82268	106292	176942	227285	292830	155720	84880	239195	236919	262	272	389	430	127	221	343	102	74	74	74	92	100	103
3-Hydroxyoleylcarnitine	182429	121031	32907	169343	103560	111587	863394	67195	55934	277942	164516	795142	663309	36658	303316	180914	369268	58766	168212	87571	17311	15075	9116	132122	109366	128886	176265	263551	156873	55358	95505	209229	93	185	249	327	57	76	259	50	59	51	50	50	51	79
3-Methylglutarylcarnitine	5263	4210	9467	430	3072	2809	544	361	1166	676	527	426	1529	6784	7514	14782	663	418	495	992	1260	718	597	5261	668	1881	1032	514	989	14605	4535	12632	10305	8688	7025	4187	9941	10463	6206	345	342	321	253	309	295	314
3-Methyl-histidine	9533	9493	6783	3265	4336	4318	2892	2492	11734	3818	5181	2638	3564	9514	5086	8782	2396	3980	4041	3104	7652	11290	6876	2436	4304	5806	6096	3596	4149	11763	7490	5522	79646	63413	41065	23565	81025	85298	39251	5789	6891	4025	2303	6062	7608	4047
4-Guanidinobutyric acid	2702	3546	3218	1214	2063	1315	1590	1427	4049	1086	5555	748	1360	3358	2587	7642	1472	1013	858	1298	3608	2505	1432	472	2568	2949	1700	1341	2603	5890	2834	1700	3644	3295	2345	1336	4168	4892	2066	507	575	232	301	527	483	390
4H-3,1-Benzoxazin-4-one, 6-methyl-2-[(4-methylphenyl)amino]-	3102	2701	4771	3743	5632	5416	5494	4429	4709	7058	2791	2943	6134	7633	5453	3924	10052	2472	4351	12689	4858	4754	3244	8206	7518	3790	2707	4573	3458	22073	8343	13262	10378	10400	12078	11071	7380	9049	10471	498	404	501	557	477	552	544
4-Methyl-5-thiazoleethanol	1835	2482	2360	965	922	1181	1463	871	4328	1556	1845	678	1236	2103	1307	2814	1345	692	1260	1780	3460	3144	1651	813	1609	1620	1492	906	1435	2172	1092	1115	15	25	26	23	17	24	34	16	12	12	9	14	25	14
5.alpha.-Cholest-7-en-3.beta.-ol	32237	42817	156919	82839	59284	126394	197211	228102	173748	114735	41541	174806	118732	406715	38990	93498	173820	49138	106599	200557	265364	204702	265035	165826	148000	112053	55197	79034	117154	119668	231003	182733	23019	75995	164505	397034	115729	16028	149116	490	489	702	688	19023	601	1311
5'-S-Methyl-5'-thioadenosine	107063	119314	90208	78272	73904	63612	88824	49604	84145	95895	102512	64654	74906	60897	74178	114062	77288	37392	88627	68560	96881	13253	44098	63911	90588	67616	83299	68649	90187	88807	41340	63656	333	380	356	307	31	521	264	125	135	132	98	53	218	174
7-Methyladenine	1114	1867	1549	1195	1027	1444	1009	2518	11824	998	1242	618	1594	2582	5376	4276	2848	823	1226	1049	2670	2109	2296	891	1563	1693	1752	1193	1882	2021	1642	1317	718	604	689	577	703	760	556	493	478	407	430	373	467	438
7-Methylguanine	3672	3954	5116	2390	2671	3763	2147	2019	9499	3172	4042	1010	2374	7633	4017	7813	3668	1448	1833	3982	7571	8930	5136	1996	2692	4177	2950	2021	3176	7124	2861	1808	5280	4259	1921	1314	6802	6192	1971	86	82	108	88	95	109	108
8-Oxo-2-deoxyadenosine	28155	13230	782	2384	2218	946	1905	488	14888	3154	21216	518	1953	961	27074	4097	1853	3128	3248	2633	21848	6594	9178	886	464	3839	1921	1791	1309	942	814	810	100	54	117	84	87	155	28	109	96	81	77	74	80	81
Acetyl coenzyme A	15524	16702	5887	1664	3542	1306	1596	984	18206	1585	13979	597	1722	6393	6105	13810	963	705	4101	1301	12409	15154	13421	862	1785	7205	2840	955	713	6926	892	1750	197	1242	968	855	1943	3082	978	83	303	264	270	446	665	302
Acetylcarnitine	18441958	20619288	15668620	10225742	8561863	8828541	10394812	6199694	23497066	10985114	19794252	6718342	11928487	14914132	16664237	21623606	13408646	11461200	12276761	12465915	20116764	19558724	14680617	7338549	10183870	16982536	11087157	8026897	8936300	14717656	9365536	9194236	969566	855229	631133	345151	943809	957530	552374	3119	1542	2814	2706	2902	5098	3286
Acetylcholine	25385	30206	18944	16437	8380	18259	14806	4601	23380	9241	26934	7248	16542	14617	33198	54856	21753	7682	12113	16339	28286	31802	28259	7460	16743	17630	19606	11090	12384	27810	11872	13767	128	66	54	32	49	68	48	289	264	289	324	264	230	249
Adenine	337510	215671	78387	180018	132540	171275	218604	98830	171097	216271	216640	112889	204906	55456	269565	309740	284799	253464	241521	310060	208452	259688	173864	153258	147492	164791	124684	101674	99544	117338	40682	90622	1776	2755	2741	2871	2560	3145	3045	1266	2174	2658	3185	1758	2044	1986
Adenosine	1325054	879739	309907	751571	716426	468923	774264	349378	951316	329809	1229648	278202	741957	341766	1377127	967377	905545	711602	945753	927687	1249346	1424648	1731212	469052	431549	1309586	776782	852744	762596	576716	392569	624241	1107	966	1116	920	154	1208	811	1758	1031	1208	1151	684	1856	1072
Adenosine 5'-diphosphate	59619	60973	25168	5528	20781	3514	4396	3510	58689	4529	36626	2094	5833	33409	16928	27134	4011	3069	12310	3386	24664	55144	38100	2747	3674	17297	13102	3504	2450	19225	6150	4498	3824	11626	6362	3049	10309	17909	7270	1825	4759	2657	1639	4195	6004	3480
Adenosine 5'-diphosphoribose	2478	1583	980	640	1003	775	597	400	1937	678	1592	261	550	1172	985	1550	276	309	1441	668	1293	2340	2441	350	4305	6843	2502	1368	1756	4018	2570	2785	231	106	150	799	134	314	162	129	72	42	142	67	85	74
Adenosine 5'-monophosphate	11991	10290	5879	17610	12731	8542	18349	10076	10111	6245	15086	4262	16876	9691	18625	11343	4372	15006	12865	12798	8761	10495	4426	5252	8818	16932	11586	20898	15784	7989	8490	12350	380	553	944	1022	334	513	1056	831	1349	1513	1922	1025	1230	1737
Adenosine-3-monophosphate	514266	207762	43650	87360	90924	28573	97878	32438	347218	24520	365013	17632	78191	102110	295738	122098	7321	53826	53859	44488	96751	148141	44507	10889	24596	135675	53322	70877	61691	63568	46154	61003	1923	2768	3073	2243	3278	4439	3842	1686	2670	2010	2060	2113	2915	2435
Adenylosuccinic acid	64434	73376	47564	7911	18764	4184	6009	3171	55047	6197	51156	3764	6585	46116	17982	32788	2841	3446	10202	2226	16119	54744	60877	4618	4037	14683	14640	3144	3679	18765	4432	6502	1427	3746	2845	1488	2887	5246	2296	432	1031	877	567	930	1510	827
Ala-Ala	2021	2543	1105	605	542	540	382	405	7001	604	1065	330	502	1892	1136	2130	338	343	612	446	1894	2781	2443	206	431	1073	542	266	640	1555	460	377	781	724	535	278	970	1328	505	280	277	179	200	310	315	225
Ala-Gln	4478	3530	3367	1998	1518	1896	1585	1181	4188	2043	2965	1714	1594	3095	1730	3568	898	1428	1557	1601	3030	5373	5295	996	1864	2911	1791	1106	1831	2649	1447	1593	866	867	810	734	933	910	804	757	819	792	794	797	741	706
Ala-Thr	3183	3011	2182	1140	1048	1133	1023	755	3816	1392	2133	829	903	2501	1490	3211	564	1324	1213	1062	3432	4878	3735	745	1320	1409	964	472	701	2144	858	966	428	377	291	249	456	503	355	261	284	252	286	274	269	246
alpha-Methylhistidine	43621	34986	22572	11093	12446	12130	10635	5414	58582	11468	33037	6463	10708	30334	17926	30574	9178	12338	12266	12520	31684	37490	27600	5997	12002	23879	16149	12887	16068	27366	9591	11461	24573	20628	13693	7884	27357	33368	14921	8974	9042	6493	3158	10428	11182	6139
Anserine	21888	17765	11789	5256	8750	7396	3471	4024	13850	4705	10608	3870	6346	14258	7088	20942	1617	1553	1752	1641	3289	8372	5504	1647	4436	5874	7581	2823	3765	10125	2040162	4058	6460	2041	1499	1101	1445	1426	863	3721	1356	867	783	647	612	434
Arabinofuranosyluracil 5'-monophosphate	1918	1918	3704	5094	2112	6202	6177	4681	1367	7090	2335	3209	5386	2981	4000	3892	6062	5162	5199	6685	3506	2236	1653	5849	6763	4125	3216	5308	5617	2961	1753	5658	2461	2285	3013	2292	2239	1715	2170	1531	305	2065	123	219	1083	166
Arginine	194998	191533	135520	75105	82047	71872	60666	36689	191421	77002	213880	64521	83130	138455	114693	184709	41952	78510	61495	55677	141536	160026	180061	34026	70538	106800	81211	60172	44458	137379	91172	68597	197210	183473	116216	82937	204077	222703	126431	17733	22025	15335	7655	17913	22747	15041
Aspartic acid	62411	53197	55859	18176	21850	23471	12465	11870	71230	24150	51993	8363	15365	48631	28367	39514	8254	24132	22121	22312	96780	107887	69940	8405	28604	53587	20612	17931	22492	51109	14577	20074	434	605	755	875	1019	2408	1288	84	105	89	113	117	272	156
Benzyldimethylstearylammonium	943	7002	1070	1902	1654	1430	7018	2333	875	1702	1227	5633	2186	1469	1422	1013	8803	9737	1471	3225	1356	1206	726	4252	4234	1312	1970	4445	2128	1526	6931	4045	1042	1534	2648	3678	606	1483	3378	3225	1455	6446	4864	1180	2209	3709
Betaine	1954212	2373447	2842846	1488825	1865936	1830035	1674147	929281	2496340	1421883	1932628	1154753	1202429	4068869	2030138	2632358	2587939	1529128	1644693	2488501	3606179	5131436	3114765	1537593	1457595	3210444	1909049	1411562	2013549	3017363	1981635	2346700	2426078	2134927	1754606	1042754	2210706	2444580	1537064	53277	48002	43783	41403	47691	55389	41932
Carnitine	9529522	11729233	10034387	6602278	5202326	7408704	6882938	5375222	9575283	8125092	7747872	4600672	5811328	7674016	6022886	10414379	4809078	6223056	6944427	6181364	9684471	9895035	10448542	4866656	5801536	6276184	5041680	3394800	4947806	6933512	4616090	4623805	1166255	1118526	942291	673178	970846	1122459	863124	8317	6504	6895	6172	8186	11011	7501
Carnosine	54324	50927	20413	9691	14960	10450	6800	4850	31997	8835	25631	6847	9618	24536	14729	24869	1724	2481	4536	2243	5991	11916	12601	1970	8264	18992	21847	10443	13991	33614	590152	13667	4145	1994	1697	1276	2029	1961	1079	2561	1085	639	566	603	699	411
Choline	1748861	1793158	1806981	945964	1048249	1125247	1295808	716464	2331790	1291427	1881524	1033118	1376474	1828636	1649825	2149876	1145974	681546	844052	1151450	2050680	1988274	1796791	647289	882703	1636955	1624814	1058393	1467056	1651702	876764	911127	366812	289876	237058	141131	322623	391287	226801	2069	853	1015	1502	1836	3126	1691
Citrulline	285957	344282	372605	149341	126431	172153	119893	84055	391633	161941	400438	86597	159045	427804	220595	435691	73777	95100	109306	114681	362237	403999	292428	72121	151309	265365	132092	94982	143403	270953	97424	113940	81986	78124	64509	30806	86059	87778	53007	2661	2294	2137	972	2433	2995	2236
Cocamidopropyl Betaine	2551	5283	4642	3467	9038	3659	16068	3856	6216	4563	4224	4424	6085	10713	7073	5635	7430	6174	3499	4658	9235	6473	11213	4934	6477	7359	7349	22040	7962	7638	12729	8419	5753	5027	8064	10924	4142	6412	12702	6860	3274	7632	4209	4955	5679	8487
Corticosterone	2960	3260	2560	4500	3789	6652	8970	6062	6572	6373	5697	10281	11082	2226	4230	8307	30429	3508	8778	21126	6139	3363	3838	6128	15506	8080	5054	6429	7193	5103	8091	10884	374	366	374	358	400	434	310	147	124	179	106	127	140	139
Creatine	8521804	8510045	7308988	5216554	5045468	5111366	5156125	4022766	9176921	6032228	7794193	4336152	5819146	7984026	6626616	8267220	4683016	5352599	5831358	5245660	8478611	8610629	8003901	3742462	5120000	6630085	5642718	4330309	4607241	6688156	4086796	4353540	470202	414964	320380	200149	514879	555237	316602	13301	9190	10973	11671	11806	18192	12567
Creatinine	1891259	1582987	1453372	911936	701239	1041166	1092922	750944	2254510	1329977	1162399	694098	1119437	1521839	1186531	2153518	1416901	1051527	1249726	1193770	2182632	2168804	2410036	691971	549307	590150	335165	252739	308375	353307	194331	195866	1813170	1464660	1330643	922252	1634108	1818137	1208045	3026	2013	1889	1776	2021	2145	2068
Cytidine	196851	165027	136968	52443	54408	69977	93746	42472	325858	89938	117660	41926	74185	151484	79770	256027	119081	49155	87168	125034	242236	374638	265737	50852	41068	81162	68572	33349	40287	104425	42124	31975	54	66	89	99	86	95	99	699	747	510	566	611	629	561
Cytidine 5'-diphosphate ethanolamine	17623	19274	12398	5554	9612	5388	4521	3952	23115	5740	15512	2512	4902	14111	7691	12601	2624	4935	6561	4695	14291	25112	24321	3239	4087	8960	8909	3094	3882	10472	4152	6404	483	947	1291	922	1107	2408	1540	244	366	227	224	315	924	438
Cytidine 5'-diphosphocholine	122040	99249	57359	33941	43419	25738	24375	15793	120319	26886	106448	16296	25543	77900	51243	87426	10117	21611	40400	26754	96338	155223	145820	14222	28652	54831	38598	16972	23122	69350	26117	40983	1150	2320	4040	3434	3738	9621	4125	575	845	713	677	1089	2547	978
Decanoyl-L-carnitine	33433	35359	13997	17577	12064	27967	128189	22024	34018	107644	30508	107888	144495	14821	37391	56308	74263	20573	62606	38495	17587	14130	12052	27749	37622	14246	19630	42676	26868	10405	26261	40872	1521	1628	1698	2690	851	1262	1745	58	66	58	68	49	58	78
Ethylhexadecyldimethylammonium	611	856	1100	4522	691	1377	5356	2010	1341	972	621	1253	968	1871	1282	528	863	2418	2138	911	558	611	599	2104	7786	828	766	3038	1726	670	1423	1568	449	1167	696	6938	245	1897	1053	714	770	34163	1598	228	661	1218
Flavin-adenine-dinucleotide	67997	70228	35456	18042	22473	17468	10859	14179	78728	20957	54373	9528	19632	51081	33622	53018	6815	4470	15741	15671	39714	51270	59616	8660	13829	26160	20824	9179	8671	24698	9097	10397	1576	3710	3480	3037	3806	5357	3116	609	1040	828	752	837	1414	816
Flavine mononucleotide	2980	3604	960	1096	1228	1036	506	1050	5181	1489	2714	735	1235	2951	2037	2541	718	301	896	1036	1470	2239	4272	516	1181	2362	1653	785	605	1440	745	628	15	12	19	27	36	39	20	13	13	4	9	12	6	6
Fructose	7853	15107	5321	2286	5431	5528	2754	755	22130	3763	20788	2886	5154	15140	2475	6587	7060	6349	4830	8329	8478	19764	9575	2452	2641	11351	14890	7444	14052	12633	5420	6397	67523	53795	40715	24311	67773	70749	38392	191	194	154	76	202	240	98
Galacto-N-biose	1413	1730	1740	529	584	724	653	284	1733	676	2523	346	396	1882	915	3084	451	389	725	924	3881	3399	1814	292	953	5678	2481	736	4908	3681	1375	4635	244	193	114	65	363	400	150	7	10	8	13	14	20	12
gamma-Glutamylleucine	100085	85747	24593	10248	19019	8766	7391	5222	90635	9428	22818	6616	9010	30333	14298	25509	2765	8598	15491	6369	24402	58767	66642	3778	6379	15624	23364	3863	5912	33394	9697	9072	2163	1659	1255	629	1909	1912	1371	356	292	274	293	324	319	300
Glucose 1-phosphate	2128	3066	3392	2164	2598	2108	2166	1920	2285	2311	1557	1633	1195	2067	636	2419	1192	2121	3291	2603	2543	4364	3231	1868	2102	3283	2632	878	1390	3065	921	2293	14	60	185	617	343	476	399	19	44	61	59	101	136	107
Glutamic acid	647144	637480	602393	240561	203705	228267	182934	165395	878885	241186	602047	127575	210833	619497	292528	656939	105835	164503	226311	217992	480506	731470	768819	141032	249913	394735	245102	124225	185159	559205	226340	195512	45507	40928	32066	16065	42994	49323	29608	1438	1630	1040	1037	1663	1870	1248
Glutamine	599810	549154	405474	230756	218021	257129	214234	160230	786104	287339	443712	223793	257580	468574	304115	527564	182985	237339	232756	218977	444644	681006	523647	141211	234426	344305	256875	157542	161864	326675	153000	153462	75951	70224	56701	27968	57257	64247	39843	1062	1333	1726	549	1248	1802	999
Glutathione (oxidized)	212946	260976	163003	36995	118602	20912	24205	16165	285446	27579	246718	12582	25579	207478	101054	163765	16539	18246	59989	11723	103783	266807	264393	17929	32139	123670	117273	23787	30372	159863	78472	41522	35528	52091	22972	16589	27064	55767	28243	12646	16358	5483	7400	7762	16408	10118
Glutathione (reduced)	26752	13896	12615	6290	8678	7012	3476	4015	21147	8093	4959	3340	6669	18322	6785	26170	3542	3085	6787	2527	15498	15493	12291	2587	35413	8586	9057	2851	4348	8699	6836	3312	3584	5114	3215	4548	3021	5043	3380	4646	5691	2818	2780	2953	4247	3410
Guanine	4422	4833	6423	3614	2166	5656	5089	5976	11206	5394	3611	2828	4972	6854	6627	11246	9315	4849	4933	7239	14727	11700	19926	4664	5540	8837	7781	4847	6129	7575	4090	3662	100	89	118	90	86	104	101	145	105	106	130	122	125	137
Guanosine	599	1335	1389	2100	1437	1760	2107	4511	1724	1580	1211	1480	1276	1112	2097	1701	4094	2206	2641	2254	3722	4806	5951	2416	2153	6582	5058	3925	4418	4039	2347	2981	2	9	10	11	15	19	20	26	14	6	8	33	33	31
Guanosine 5'-monophosphate	89514	79776	50230	30882	32872	23862	24546	20079	74166	25998	77433	14769	25636	69965	44282	54210	8204	5295	29119	21363	59479	85964	35424	11659	24882	51956	35885	22554	27697	43724	15289	27380	616	1562	2466	2392	2464	3488	2247	186	383	715	442	418	531	512
Hexanoyl-L-carnitine	479941	536530	238976	195192	171758	251620	366366	87837	752960	438622	382074	344087	507148	270330	502156	793439	338462	221409	261191	139262	345471	393188	247600	118652	171630	166307	149435	135729	76816	139152	156118	157399	3938	3382	3611	2501	3291	3621	3180	330	318	262	297	276	347	316
His-Gly	2024	1544	1102	486	668	640	537	220	3272	637	1086	2294	486	1712	1000	2519	211	353	400	438	1859	3753	1176	372	498	1194	816	328	901	2008	3668	882	1186	1080	794	526	1455	1454	1207	174	170	97	100	146	219	146
Histamine	20698	22386	32708	14051	7956	21034	19173	7775	25899	15838	14781	7305	11755	28615	25290	50472	24561	12236	14890	17887	36179	58410	39758	13401	25739	31129	14444	12388	13825	40276	25330	23096	1197	699	603	671	812	1280	791	447	434	349	404	373	462	381
Histidine	91647	102495	67932	33809	35369	35393	26499	23136	159840	34731	69339	26430	34865	83386	44720	94271	18693	26229	27478	24899	73977	112351	80247	15442	47526	66629	52089	27634	36290	86318	39957	25031	64556	53652	38267	26490	68809	78703	40664	8833	9338	7167	3734	9832	11583	6561
His-Val	738	506	427	390	209	431	356	241	1056	315	540	430	263	668	555	1226	220	162	388	506	928	2259	646	289	856	1254	429	377	576	1349	770	730	286	206	159	126	283	296	198	97	111	106	113	137	106	96
Hypoxanthine	469938	528396	494818	395150	427141	499767	473906	339501	728171	446067	608878	356515	427959	536893	464099	670257	557268	264783	347108	583522	814460	664119	433765	329935	636202	744605	745702	526533	692461	698723	479997	530235	9899	9672	8528	6448	7195	9853	12957	427	409	610	819	617	825	810
Inosine	295555	348460	365793	243782	238110	228984	237691	220950	415199	245379	295948	164917	221946	325797	258160	382510	321530	241141	302190	284903	506034	531823	472922	199717	262663	361548	354999	218687	264350	326143	184396	194683	457	342	260	127	340	415	191	166	66	165	138	131	208	174
Inosine 5'-monophosphate	861719	914871	677458	233500	250326	243566	227189	201008	908060	308135	682562	180847	237810	709118	393730	678260	76220	124893	225618	187047	616027	720546	668904	127468	190198	310990	215667	114676	146251	353885	169174	175562	2673	8736	11572	9244	14020	21621	12757	2192	2400	2467	2290	2625	2923	2267
Isoleucine	4974	10432	3664	2434	2198	2124	2186	930	8491	2137	3611	1618	2363	4912	2283	4326	2100	2441	1880	2728	5716	11703	8549	1570	2758	7349	4969	3020	7278	6228	3333	3683	23402	20291	14394	8936	30095	28058	16874	140	100	82	97	110	130	112
Isomaltose	906	600	97	92	1971	76	65	166	845	141	37	102	75	365	49	55	23	20	383	53	32	286	132	48	87	192	1733	79	103	588	9448	191	41	78	162	89	287	764	270	32	27	22	20	32	64	24
L-Arachidonoylcarnitine	8588	30626	2379	23465	19213	42913	121124	22959	2308	92943	32331	81803	63177	1638	28905	38368	60650	20459	38652	30295	10603	1559	1191	33758	29109	15886	17932	36541	23724	10852	15899	52566	1010	1035	1466	1808	432	783	1296	578	539	556	596	595	597	531
Lauric acid diethanolamide	773	1003	746	2365	1092	1225	7726	3610	691	1384	962	1490	1558	724	993	862	109781	1091	1297	17679	1021	671	566	1236	1618	788	1049	1215	1119	437	635	572	693	893	1237	628	303	380	529	361	311	1201	386	279	308	402
L-Cysteine-glutathione disulfide	2523	4373	3326	622	1481	357	341	306	2172	672	8120	329	446	2376	1894	1126	252	1243	2094	200	1084	2248	1965	255	587	6397	3741	1258	2387	5168	2192	3650	1233	572	417	211	403	572	357	661	247	108	99	147	195	158
Leu-Leu	399	242	269	193	152	257	202	156	632	194	189	147	188	380	262	619	151	208	281	366	593	1438	595	166	352	300	225	189	202	299	170	189	15700	12274	9915	5641	17503	13827	8186	115	137	110	113	196	137	121
Linoleoylcarnitine	4232	1253	1792	1326	874	1881	8001	814	2305	4856	3448	5657	6380	4307	3625	3658	2216	368	1014	584	556	522	600	1004	705	930	1179	1618	465	408	2306	1376	39	34	43	53	34	24	35	18	13	14	14	18	16	9
Lysine	93879	86497	73211	30909	45323	28763	22476	13657	130882	30132	91109	20903	26231	83665	51099	86508	11882	25020	21252	15810	56011	82475	72031	13753	21720	42392	35707	17003	26515	71407	45721	28643	60241	57525	42825	23893	81215	83987	51445	10738	13062	4840	3322	12417	13329	8219
Malonyl-L-carnitine	319293	336111	221414	100824	91610	95501	112742	61428	275859	125218	277474	70860	97623	156243	138184	274436	44524	94942	119454	90494	200078	236543	245212	56024	70131	110876	74617	35896	46702	117072	70146	82151	1146	940	799	433	1249	1964	852	70	89	80	70	93	103	77
Maltotriose	2209	3293	3824	3459	1932	3416	2989	2418	1420	3417	2841	2494	2561	2502	1789	2810	14702	5982	4602	6475	3577	4705	4343	4056	2702	6514	4705	3584	6549	3890	4039	5375	33	23	38	78	119	198	121	231	190	106	95	128	191	211
Mannose 6-phosphate	9716	13790	10474	7080	5793	7233	8567	6629	8582	6180	7268	8906	2550	4834	1498	4502	5596	3644	11642	12659	5127	42222	42518	7515	6617	19831	9546	3315	6603	9532	2166	9961	97	238	476	546	1367	1515	1062	133	258	140	250	213	225	297
Methionine	34435	29375	28033	15193	7864	14257	13998	17547	68313	15065	38298	8284	19133	24306	22801	44624	22487	15747	16496	31416	55710	32942	34664	6192	39005	52916	19157	11577	25962	35499	18884	9189	12374	10592	6955	4046	13166	11975	6403	348	314	131	284	527	332	284
Methioninesulfoxide	25417	16333	13643	7933	6547	4856	5485	7371	26181	4452	35605	3640	5408	14136	15576	14827	2813	4647	5006	6037	15425	18398	14649	2194	4411	13414	6322	3229	5046	11095	3314	2525	10128	10306	6387	2837	11419	14366	8000	124	158	70	42	116	133	94
Methyltestosterone	350	508	236	102	700	1005	1029	108	329	638	1004	97	141	170	874	101	1520	425	801	1298	478	148	131	62	1032	2342	1603	873	7905	941	953	5793	11424	13344	15446	14712	6880	8763	13395	123	79	86	159	68	83	45
myo-Inositol-3-phosphate	7237	11105	7627	3960	3879	4114	4916	3689	7098	3356	5100	5300	1366	3557	873	3335	2711	288	8002	7608	3625	36666	38177	4059	3906	14711	5937	1643	3822	6521	1312	6068	78	230	285	242	1004	1123	621	87	96	58	61	137	165	104
Myristoyl-L-carnitine	52499	54785	18996	129124	32992	155987	501794	41709	37227	256558	75361	784439	874937	38099	120030	64687	262912	117499	171522	43504	13395	14636	14251	68849	74216	31175	63576	384363	133985	16885	188521	254417	2901	3283	4278	5562	2414	2704	4071	3039	2994	2521	2425	2653	2858	2618
N-(3-(Aminomethyl)benzyl)acetamidine	2401	19712	21053	21012	47973	7345	9279	708	2653	546	3453	356	16426	9915	10448	2995	340	10383	5695	932	10520	2100	2874	370	11442	33763	6116	1239	6695	3410	1744	3875	4772	6408	3918	6064	1373	5269	3405	10957	30293	4028	39817	3352	6184	5230
N,N,N-trimethyllysine	172125	208661	179540	76311	169447	79828	66079	34370	239590	73534	500797	53037	76124	161005	174121	174452	55411	94603	86518	97190	226913	229506	225523	43247	71007	257544	163447	103612	158371	366142	136509	228844	32243	28141	19716	10138	35749	45072	21816	1515	2119	1272	743	1860	3097	1423
N,N-Diethyl-2-aminoethanol	1178	1112	1000	736	598	664	763	446	1490	731	1134	656	804	835	755	1528	1249	904	817	1209	1703	2581	1130	298	1378	1895	1200	683	1045	1289	1611	907	779	520	610	465	464	744	351	739	795	532	547	633	572	488
N,N-Dimethylarginine	56731	56109	42878	22458	26056	27637	20356	12824	89708	23818	50007	12739	17357	57744	29151	56611	21328	13883	12556	19062	41954	86732	50953	14382	18946	27866	18284	14231	19573	40887	11599	15188	23837	18684	15233	7612	23503	22419	14566	480	563	428	231	510	692	531
N-.alpha.-(tert-Butoxycarbonyl)-L-histidine	6726	7328	4811	2387	2738	2634	983	1794	9965	2421	5503	1037	2582	5842	3301	6698	1533	1921	1062	1032	4502	5951	4262	1218	2942	4095	3621	2035	2384	6145	10426	2743	3313	2728	2179	1737	3942	4055	2759	1092	1092	809	822	1011	1103	973
N.epsilon.-Methyl-L-lysine	14338	15468	12551	6421	9463	7101	6296	3280	16924	6880	17492	3948	3992	21248	7090	14852	3290	3347	3488	4573	11283	23285	16064	3664	4611	9109	6975	3436	4745	17344	6658	5888	9123	7874	5625	3059	9730	10107	6076	1535	1818	543	963	1913	1482	1022
N8-Acetylspermidine	6746	9597	5278	3276	2884	6375	3526	1254	50628	4102	10431	2670	3091	7608	10525	12914	4415	2743	3039	3957	14702	16619	14150	2059	6582	19296	5529	3322	20654	10095	3475	7254	4701	3740	1086	1424	1666	4891	2561	94	128	129	69	140	162	121
N-Acetyl-L-carnosine	506	566	317	116	133	177	116	53	584	132	348	99	135	305	184	370	92	92	122	118	348	606	249	47	178	261	214	143	188	476	303	191	6201	5237	3490	1627	7807	9602	3932	55	44	50	43	65	72	43
Nicotinamide	6008622	5690448	3128404	5008350	4024104	5505339	6307794	3968532	4519482	5926560	5616590	4879842	6283448	1633660	5202062	7349574	6905473	4880264	5457271	6445841	6510412	3662064	3122204	4528484	5785275	4375016	3813356	3228273	3851767	4313536	3740226	3546954	31941	25027	13937	13232	12750	13980	22078	15029	9223	8128	7485	7411	9825	7676
beta-Nicotinamide adenine dinucleotide hydrate	10162	21222	2922	2422	21859	1915	3136	6483	12370	1850	2338	21	5799	7774	6945	3001	3352	375	4960	4577	462	9448	4056	3246	3843	9923	12974	2927	3157	14572	6551	5052	441	2862	3978	4320	4782	6917	1096	220	953	1223	673	791	1214	464
beta-nicotinamide adenine dinucleotide	218479	161650	101522	39706	59202	47335	39651	33320	154151	58706	210359	28947	52580	134983	112239	165678	14061	14867	44467	25318	76845	120955	125787	22923	29266	41862	31622	18952	12383	59138	30586	28183	635	3754	4510	3948	5033	8420	1623	287	1526	1246	1045	1352	2540	591
Nicotinamide riboside	1668	1466	1204	540	360	605	741	362	2440	704	1270	407	737	1568	957	1849	690	267	574	597	2108	2320	2510	339	566	949	568	394	389	914	473	419	100	122	78	39	128	117	66	15	14	14	9	15	14	9
N-Methylisoleucine	694	821	997	311	736	991	410	430	1315	475	791	98	318	3890	521	1242	665	331	524	928	1989	3050	968	737	979	1451	577	509	651	3822	1961	728	368	307	206	153	407	374	216	88	88	78	71	78	84	71
N-Methylvaline	10359	10436	7761	2343	3303	6496	6102	1754	22876	4194	14557	2245	3540	21498	2657	16077	6731	2920	5400	10419	5716	11703	10180	2504	9393	14146	4873	6785	4559	16493	9129	2275	13555	11545	8620	4789	14558	15126	8227	259	138	119	124	196	255	178
Norleucine	10440	10741	11583	5430	5892	6543	6102	4324	22996	7224	14610	4177	6876	12740	11177	16086	6731	6898	6715	10510	18488	28422	19708	4401	9365	18699	11482	6827	13423	14991	9129	8851	33466	29397	22902	14806	37162	36061	23555	259	138	119	123	193	255	182
N-tert-Butoxycarbonyl-b-nornicotryine	5670	11916	3489	3980	3964	1790	2821	863	16735	1941	8066	2540	4074	7138	10708	14544	4208	3235	3517	3474	5807	9469	5843	1740	2910	4819	2953	2110	1741	5384	3154	2902	101	77	71	65	81	99	82	72	99	96	71	92	98	68
N-Tetracosenoyl-4-sphingenine	11315	7117	60434	12082	11703	14077	25222	12720	70074	15786	6560	22776	14039	166440	5726	32146	22251	9474	10349	21011	68512	75796	90019	22105	48317	41587	11566	27308	24335	33788	141017	27496	1502	3604	8087	18164	58814	2073	9799	604	399	2384	3392	20694	398	965
Nudifloramide	11320	6888	2708	6393	7244	3034	23071	1849	3551	9149	8249	8137	13177	1567	14598	14094	24544	4615	3136	11250	4206	3091	2776	9575	12209	14318	16739	17397	23742	10328	2197	14141	169765	127087	134847	83870	124143	166919	116444	774	893	718	739	697	815	708
Octanoylcarnitine	71379	82188	24888	38798	26739	68308	158443	25226	61118	124604	57087	119450	141339	13163	72209	118798	112838	34400	72680	49122	43162	35096	26116	50103	51623	31182	29960	39318	27101	22165	16035	49442	3095	2771	3782	4263	2285	2632	3458	231	262	186	179	393	334	235
Oleoyl-L-carnitine	224073	113948	71080	576264	105651	596457	4405191	332036	86830	1833728	213862	3767914	3362756	106318	282569	157200	1186941	41501	429079	202124	30180	24457	15630	462376	304521	317782	106828	1025534	397357	119590	567091	749505	974	6903	1972	16882	252	599	10778	117	189	250	196	111	127	314
Palatinose	5118	5991	5088	2182	2295	2265	2091	1765	6168	2346	4571	1819	1697	4936	2513	4801	4635	3166	2711	3190	4769	8090	9103	1522	1892	4249	3170	1481	3631	5608	2099	3049	188	362	165	100	208	271	270	136	186	113	96	89	195	144
Palmitoyl sphingomyelin	9966	8860	13977	19977	16358	20662	22186	17885	19789	16364	12413	20002	21110	30494	15062	18622	21024	15380	18422	22536	24127	18161	17965	22450	26990	17654	12192	20266	18368	17906	30089	21119	13494	20519	20431	26218	28977	11579	27546	92	69	184	221	16126	320	81
Palmitoylcarnitine	174566	136146	91107	441013	571872	472946	2998196	207169	132606	1225957	1030218	3786596	4249491	288412	1765136	642017	1250641	267652	441559	166464	118066	53997	30165	321721	280019	545041	1156826	1874275	677109	42261	800822	1158063	1279	1559	2148	11264	552	977	9245	512	572	777	645	595	585	730
Panthenol	1075	8474	765	4296	5079	992	2428	1221	281	6479	2056	1217	9078	2214	3649	948	4686	2917	3038	1667	3020	2804	1195	2248	5592	5411	4640	3744	2819	5211	2388	3331	3503	2490	2674	4527	4378	7762	10187	3896	1531	1571	2227	1614	3317	2508
Pantothenic acid	1682751	1573627	1261033	425578	452379	428413	211495	174733	2214883	433625	1275817	185628	383814	949834	970472	2111313	176114	386270	259892	283986	1418114	1760326	1083645	167478	257523	616797	455360	161493	197514	734137	142559	138118	20536	15183	8899	3173	17701	20622	7934	949	829	801	813	896	957	792
Phenylalanine	54489	62392	50482	28140	25612	36007	31129	27206	152276	39910	53304	25456	35731	55175	62014	92173	47749	31700	40005	52986	111881	121327	84260	21554	47000	72733	46182	32221	54790	69754	36634	32847	92747	76940	64167	38126	95776	92835	63277	832	697	672	757	750	654	628
Phosphocholine	85357	93440	86045	153832	29495	149700	189358	75504	113997	42206	77480	134363	139949	85433	44064	71588	46970	92624	129361	102800	67084	101883	106998	64081	131689	55808	39226	102721	193123	75816	199274	228013	2484	4714	4862	3068	7556	11020	5069	528	795	745	696	1037	1074	681
Pro-Gln	8278	13727	8189	3124	2795	2567	2442	1871	15569	4176	6814	1795	3473	10612	6531	9497	1243	1913	2094	2937	7356	10006	9437	1122	2303	3896	2703	1065	2491	5431	2064	2002	124	84	99	104	114	143	183	104	104	79	83	110	98	99
Proline	5073	4916	8147	5377	5348	4408	5121	5063	7657	3507	6371	3674	4682	9051	5780	10058	6312	4605	4034	11143	11897	8621	6264	3589	13473	15197	10409	6968	12485	14091	10005	6214	21451	20133	16419	12688	21275	23178	17232	210	130	153	119	154	188	161
Propionylcarnitine	1297755	965569	599872	294203	224588	362523	528681	192095	1474068	580394	912737	337448	533014	548644	532197	1549272	303736	289496	452120	435251	945647	1438645	845159	161339	310731	785340	355492	178844	285649	626367	306063	456058	116233	96069	70656	36995	115287	118476	66359	614	485	503	490	531	635	544
Pro-Pro	5107	7592	3370	1589	1411	1629	1425	778	11790	1796	2391	1170	2184	3887	3353	5713	1130	961	1158	1695	4694	6220	7006	803	921	2000	1686	992	1152	4023	812	1126	197	199	163	175	206	231	194	203	205	170	206	226	215	221
Protoporphyrin IX	4441	5076	6502	5658	14202	8000	8862	8600	9172	8081	6893	6297	6687	13836	5706	6195	9408	2032	6303	8327	8025	8107	5568	5548	7842	12140	6527	4985	9779	33381	15271	18066	316	434	375	286	367	628	569	183	156	141	173	157	176	188
Pyroglutamic acid	836879	783706	574458	310760	302702	352037	280685	203277	1098958	393786	650692	290758	349790	648752	413699	745491	241658	324686	312185	294200	608607	954280	746632	176774	316630	472611	354523	202810	214701	448008	196457	208306	101320	87857	70547	34976	74626	84463	51540	1155	1558	2054	688	1429	1979	1028
PyroGlu-Val-Lys	68152	52987	181	11478	130	111	14241	85	80029	142	139	111	21094	50872	38542	49209	7126	98	20513	138	48772	86603	53599	92	75	113	100	90	76	182	98	83	18960	18225	10440	5816	19878	22513	11847	102	132	101	87	105	127	98
Raffinose	1766	2933	2416	902	896	1114	795	666	2193	895	1633	772	623	1652	609	1555	3915	1468	1502	1923	1672	5057	10005	1011	738	3153	1866	961	2254	2559	1786	1994	10	20	21	50	24	139	60	116	200	25	132	274	214	146
Riboflavin	861	1086	506	658	484	638	434	511	2462	940	868	659	761	1515	956	1383	1033	249	396	1221	885	1098	1839	413	790	889	798	470	671	908	554	569	90	63	62	85	152	120	94	32	30	24	32	33	32	31
S-Adenosyl-L-homocysteine	12924	14334	10885	7586	4009	7776	7420	5089	21495	8460	10842	4052	7380	11924	8490	15804	5517	4254	7942	6204	16622	14246	13890	4440	7928	10211	6848	5303	7831	10280	4524	5403	636	581	464	290	611	713	488	43	33	40	29	34	43	39
S-Adenosyl-L-methionine	39696	31822	19570	7245	14523	7681	6389	3609	38125	8965	34522	5423	6910	22730	17090	31146	2918	5295	10390	6474	30043	33956	50460	3298	7839	19740	14876	4207	5512	20847	9364	7666	485	908	861	834	1336	2429	1049	408	645	270	245	706	1086	370
SDMA	56731	55454	42504	22283	26054	27472	20344	12635	89485	23599	50602	12739	17361	58006	29408	56583	21213	13883	12591	19145	42156	86732	50939	14360	18906	27737	18277	14375	19560	41240	11540	15586	23803	18671	15431	7353	23503	22427	14680	478	563	429	231	510	692	531
Serine	5305	2741	3694	1756	1327	1437	1520	1180	3969	1166	3088	869	1568	4246	3207	4876	1474	1410	1526	1763	5309	4892	2530	769	3922	4289	2792	1606	1897	6096	2432	1489	1276	993	793	371	1347	1416	1020	56	48	51	33	36	28	33
Serotonin	9028	8608	8589	7610	8289	5208	6161	9492	7646	6089	7800	6611	7062	5044	10538	8824	5930	8319	8001	5121	9422	17576	5852	4673	3667	8941	6058	4532	5036	6771	16321	4574	44573	43732	45651	32060	36948	48144	39211	8327	6264	5506	5048	6942	7526	7359
S-Lactoylglutathione	9219	4660	1555	1772	795	4217	2496	1013	7444	3378	766	1222	2203	2674	1263	7342	2280	699	2254	2603	7319	9483	11866	2091	7448	4426	2240	1137	2514	2413	1043	1270	17	8	18	61	31	120	54	6	8	5	18	18	16	14
Stachydrine	67497	113163	127007	47866	105544	61788	26304	27956	90849	68504	255422	32862	42596	283602	158099	321755	60720	52713	60112	74838	185910	287942	134078	36223	93656	303834	65166	48795	89579	146759	123851	153733	1990411	1730325	1299508	751509	2145784	2187566	1231944	2896	760	768	906	3634	1261	1711
Stearoyl-L-carnitine	93826	85560	85862	359643	504546	280225	1572959	244814	101289	686378	105731	1670626	1784801	313598	162145	86298	841804	185984	312846	141750	22987	79433	34867	292384	255233	330986	455227	875842	411476	203629	532275	716045	452	2315	4356	5898	186	399	3750	248	254	400	277	158	356	356
Succinic acid	7092	4344	1511	3793	2795	3745	4911	2148	3127	4606	4378	2635	4621	1088	5846	6584	5820	5505	5245	6575	4549	5973	3896	3446	3139	3586	2571	2237	2035	2653	704	2069	27	49	50	64	61	90	63	29	31	41	56	44	37	36
Sucrose	4598	6891	12907	10252	2898	10777	12904	6531	3701	9296	12304	4034	7278	6756	8745	10282	30405	27464	9154	17861	10892	8462	12625	8065	9068	11202	5715	10134	21764	8912	2244	11784	948	897	1069	568	537	504	790	826	452	444	622	369	379	1020
Taurocholic acid	54	70	112	860	123	694	2063	307	362	65	59	1129	54	9119	157	130	31184	52	37	27200	172	170	52	56	51	83	64	28	6088	420	710	108	100	92	98	61	110	111	75	29	21	19	12	27	27	25
Thiamine	11893	17058	15445	7137	6717	8590	10432	6083	32104	11387	13511	5193	8854	14788	9124	19349	9769	4996	8654	12521	24374	23070	12589	5772	11548	11939	11638	6687	10105	15452	7857	7590	84	92	83	107	90	87	101	115	126	95	84	75	84	99
Thiamine monophosphate	21622	24999	19532	5686	7767	6136	6063	4518	32358	7772	17968	4112	5758	17859	8736	18427	2799	2657	5221	5770	17389	25631	20463	3432	4995	8632	7423	2742	4156	11155	3920	4770	290	566	480	487	729	1363	737	113	196	144	121	179	309	197
Thionin	243803	263003	210177	75943	79931	83416	78404	70832	253789	104516	191618	63559	80119	218895	129076	207546	24100	40719	75510	65621	173589	204611	193473	45315	64677	95291	73061	37990	51771	110791	62779	59138	887	2810	4077	2961	4805	7493	4298	520	620	758	570	661	786	615
Threonine	4332	4817	5163	1366	1497	1376	769	3733	5964	1206	3900	3294	1078	5566	1728	4545	3995	5235	1235	1031	4413	6189	2885	2317	1639	2390	1637	4885	962	4540	1762	1113	9954	70	100	3479	11674	13063	6892	56	66	80	94	76	123	85
trehalose	8416	12721	10248	4316	3693	4819	4334	3183	10969	4023	8308	2939	3335	8062	4101	8596	10717	8323	5284	7357	8215	16152	19904	2848	3459	9206	6928	3097	8316	11608	4166	6195	332	362	295	196	285	466	381	284	185	183	136	210	300	268
Tri-2-ethylhexyl trimellitate	171	204	113	328	288	264	442	334	87	439	216	468	393	85	177	158	510	994	238	1268	141	118	89	417	247	217	265	308	877	199	268	626	211	249	407	158	116	205	291	268	137	333	176	116	86	167
Trigonelline	101962	116805	182227	55604	73126	67389	52328	44242	167599	79616	211681	12632	49500	290844	74020	183298	95035	68784	71644	111047	211247	230385	214145	44757	110911	176687	70228	63113	91005	254300	123956	55330	35974	32991	24771	15730	36792	41431	21992	657	321	300	6424	694	1707	540
Trimethylamine-N-oxide	11067	21316	10149	8942	5049	6539	7745	4443	7249	5261	13576	1095	5569	15423	15710	9433	9506	3549	12433	3614	7304	39607	17190	3804	4696	17617	13074	8831	11643	64051	5200	12304	25951	20481	14344	7974	23073	25315	13544	24	17	15	14	35	29	25
Tris(2-butoxyethyl) phosphate	5179	3855	2338	6799	9104	3244	20197	8276	1317	3498	1746	3903	29032	1246	10464	1864	3442	4080	2819	4904	2024	1756	735	5108	2683	3574	3078	5009	5059	19367	27945	7122	2091	2573	3549	6113	570	1579	2321	4659	2523	7618	4537	739	3061	6904
Tryptophan	18176	22873	18433	12746	14987	14922	16772	13993	38144	14919	17486	15385	17225	20531	20028	29419	20047	11017	19330	19346	32876	25494	24166	10639	18480	20673	19723	15573	19812	22652	23605	20671	61038	53261	53610	45026	60158	57297	61592	728	660	669	620	725	703	662
Turanose	2337	2828	1524	773	1777	1156	1097	7240	747	615	10456	559	826	1073	1392	2272	412	1865	914	4482	8285	5077	2214	454	772	2200	1250	984	1869	1703	2014	2929	973	1164	888	637	988	1086	1165	1112	878	544	739	570	779	736
Tyrosine	11122	11569	10434	4727	3946	5728	4368	5249	21515	6151	10333	4956	5746	12631	8745	14014	6569	4450	5125	9833	17800	15050	13158	3560	8150	14512	7376	5553	8417	11018	5860	5240	17058	15802	11724	5919	18911	18033	10602	568	175	121	152	164	1165	233
Uridine	3978	3902	5123	1862	1605	3269	2810	2320	5955	3480	3006	2119	2581	3909	2133	6321	5322	2668	2941	4849	6859	8297	6852	2598	2919	3392	3093	1726	2829	4085	1767	1767	382	320	295	172	184	432	272	79	71	81	75	42	73	67
Uridine 5'-monophosphate	38116	38427	30642	12262	8882	15541	13034	8695	39228	18101	29265	7578	10866	31730	14938	31905	6994	8714	14472	16700	32549	46181	16695	8023	14997	26837	14538	9303	18227	32327	10477	18926	49	79	117	128	154	295	130	86	55	47	48	64	59	56
Uridine-5-diphosphoacetylgalactosamine	4730	5599	1567	2252	12037	1290	1307	2506	7221	1245	647	36	2236	2806	1847	1124	1049	45	4632	1113	66	2990	1901	869	2130	1952	10254	1988	1124	4907	1680	2412	155	1064	2212	2486	2238	4451	2259	62	158	219	244	253	615	227
Uridine-5-diphosphoacetylglucosamine	46478	50706	37830	17658	24286	16919	14689	9847	44212	15001	50947	8018	14129	43208	21022	45127	6480	9951	19434	15282	44082	68332	55171	8800	18833	44046	33580	13430	28749	58622	19051	36355	162	1065	1976	2303	1916	3449	2101	44	139	236	224	181	553	202
Urocanic acid	12048	22168	6288	2787	5668	1884	1734	1368	11155	1550	14990	726	1680	4112	12490	13529	1150	5059	1793	1294	6822	11692	18741	794	1186	9591	11684	6784	2579	11154	1134	1202	22719	14304	5368	2170	16586	31026	114015	541	505	455	450	434	474	449
Val-Ser	1484	1430	1118	592	487	667	504	383	2058	638	930	442	478	1223	707	1700	412	651	822	597	1835	3157	2292	387	655	814	545	378	443	1300	544	488	411	521	337	355	444	484	623	809	264	288	354	418	311	316
Xanthine	8126	9544	7539	5610	3682	6250	7101	4651	16566	5937	7185	4161	6412	5137	8143	12521	10570	7322	6722	7380	14012	12691	9990	3498	6858	10696	9160	5902	8989	9020	3971	6742	296	189	128	73	235	206	453	25	11	14	17	36	23	12
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Identifier	HMDBID	LipidMAPS	KEGGID	PubChem CID	InChI Key	SMILES	Species	MSI Level	ESI mode	m/z	RT
1_15N2-L-Arginine iSTD	9.24_177.11							[M+H]+	1	ESI (+)	177.1116	9.24
1_CUDA iSTD	1.20_341.28				22978774	HPTJABJPZMULFH-UHFFFAOYSA-N	C1CCC(CC1)NC(=O)NCCCCCCCCCCCC(=O)O	[M+H]+	1	ESI (+)	341.28	1.2
1_D3-1-Methylnicotinamide iSTD	6.05_140.09							[M+H]+	1	ESI (+)	140.0895	6.05
1_D3-AC(2:0) iSTD	7.02_207.14				71308983	JATPLOXBFFRHDN-SPMMGKNWSA-N	[2H]C([2H])([2H])C(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.[Cl-]	[M+H]+	1	ESI (+)	207.1421	7.02
1_D3-Creatine iSTD	7.86_135.09				16213871	MEJYXFHCRXAUIL-NIIDSAIPSA-N	[2H]C([2H])([2H])N(CC(=O)O)C(=N)N.O	[M+H]+	1	ESI (+)	135.0948	7.86
1_D3-Creatinine iSTD	4.86_117.08				12205443	DDRJAANPRJIHGJ-FIBGUPNXSA-N	[2H]C([2H])([2H])N1CC(=O)N=C1N	[M+H]+	1	ESI (+)	117.0846	4.86
1_D3-DL-Alanine iSTD	7.89_93.07				16213421	QNAYBMKLOCPYGJ-FIBGUPNXSA-N	[2H]C([2H])([2H])C(C(=O)O)N	[M+H]+	1	ESI (+)	93.0728	7.89
1_D3-DL-Aspartic acid iSTD	8.99_137.06				46932124	CKLJMWTZIZZHCS-FUDHJZNOSA-N	[2H]C([2H])(C(=O)O)C([2H])(C(=O)O)N	[M+H]+	1	ESI (+)	137.0623	8.99
1_D3-DL-Glutamic acid iSTD	8.54_151.08				71309806	WHUUTDBJXJRKMK-UHVFUKFASA-N	[2H]C([2H])(CC([2H])(C(=O)O)N)C(=O)O	[M+H]+	1	ESI (+)	151.078	8.54
1_D3-Histamine, N-methyl- iSTD	7.19_129.12							[M+H]+	1	ESI (+)	129.1202	7.19
1_D3-L-Carnitine iSTD	7.57_165.13				71309656	JXXCENBLGFBQJM-QKBJTWEASA-N	[2H]C([2H])([2H])[N+](C)(C)C[C@@H](CC(=O)O)O.[Cl-]	[M+H]+	1	ESI (+)	165.1305	7.57
1_D5-L-Glutamine iSTD	8.38_152.11							[M+H]+	1	ESI (+)	152.107	8.38
1_D9-Betaine iSTD	7.04_127.14				16213877	HOPSCVCBEOCPJZ-KYRNGWDOSA-N	[2H]C([2H])([2H])[N+](CC(=O)[O-])(C([2H])([2H])[2H])C([2H])([2H])[2H].Cl	[M+H]+	1	ESI (+)	127.1425	7.04
1_D9-Butyrobetaine iSTD	7.58_155.17							[M+H]+	1	ESI (+)	155.1738	7.58
1_D9-Caffeine iSTD	1.27_204.14				13001304	RYYVLZVUVIJVGH-GQALSZNTSA-N	[2H]C([2H])([2H])N1C=NC2=C1C(=O)N(C(=O)N2C([2H])([2H])[2H])C([2H])([2H])[2H]	[M+H]+	1	ESI (+)	204.1436	1.27
1_D9-Choline iSTD	5.09_113.16				16213539	SGMZJAMFUVOLNK-KYRNGWDOSA-M	[2H]C([2H])([2H])[N+](CCO)(C([2H])([2H])[2H])C([2H])([2H])[2H].[Cl-]	[M+H]+	1	ESI (+)	113.1632	5.09
1_D9-Crotonobetaine iSTD	7.61_153.16							[M+H]+	1	ESI (+)	153.1579	7.61
1_D9-TMAO iSTD	5.36_85.13				71752814	UYPYRKYUKCHHIB-GQALSZNTSA-N	[2H]C([2H])([2H])[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])[O-]	[M+H]+	1	ESI (+)	85.1316	5.36
1_Val-Tyr-Val iSTD	6.67_380.22				7015709	ZNGPROMGGGFOAA-JYJNAYRXSA-N	CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C(C)C)C(=O)[O-])[NH3+]	[M+H]+	1	ESI (+)	380.2178	6.67
(2R)-3-Hydroxyisovaleroylcarnitine	7.00_262.16				131668011	IGLHHSKNBDXCEY-SECBINFHSA-N	CC(C)(CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C)O	[M+H]+	2	ESI (+)	262.1636	7
(3-Carboxypropyl)trimethylammonium	7.55_146.12	HMDB01161		C01181	134	JHPNVNIEXXLNTR-UHFFFAOYSA-O	C[N+](C)(C)CCCC(=O)O	[M+H]+	2	ESI (+)	146.1164	7.55
(R)-Butyrylcarnitine	5.52_232.15	HMDB0002013	LMFA07070003		213144	QWYFHHGCZUCMBN-SECBINFHSA-N	CCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	[M+H]+	2	ESI (+)	232.1546	5.52
1,3-Dicyclohexylurea	1.09_225.20				4277	ADFXKUOMJKEIND-UHFFFAOYSA-N	C1CCC(CC1)NC(=O)NC2CCCCC2	[M+H]+	2	ESI (+)	225.1953	1.09
1-Methyladenosine	7.19_282.12	HMDB0003331		C02494	27476	GFYLSDSUCHVORB-IOSLPCCCSA-N	CN1C=NC2=C(C1=N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O	[M+H]+	1	ESI (+)	282.1186	7.19
1-Methylhistamine	7.17_126.10	HMDB00898		C05127	3614	FHQDWPCFSJMNCT-UHFFFAOYSA-N	CN1C=C(N=C1)CCN	[M+H]+	2	ESI (+)	126.1013	7.17
1-Methyl-L-histidine	8.97_170.09				352019	BRMWTNUJHUMWMS-UHFFFAOYSA-N	CN1C=C(N=C1)CC(C(=O)O)N	[M+H]+	2	ESI (+)	170.0913	8.97
1-Methylnicotinamide	6.05_137.07	HMDB00699		C02918	457	LDHMAVIPBRSVRG-UHFFFAOYSA-O	C[N+]1=CC=CC(=C1)C(=O)N	[M+H]+	3	ESI (+)	137.0696	6.05
1-Monostearin	1.06_359.32		LMGL01010003	D01947	24699	VBICKXHEKHSIBG-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O	[M+H]+	3	ESI (+)	359.3159	1.06
2,2',2''-Nitrilotriethanol	6.45_150.11	HMDB0032538		C06771	7618	GSEJCLTVZPLZKY-UHFFFAOYSA-N	C(CO)N(CCO)CCO	[M+H]+	2	ESI (+)	150.1112	6.45
2,2-Bis[hydroxymethyl]-2,2',2''-nitrilotriethanol	6.72_210.13				81462	OWMVSZAMULFTJU-UHFFFAOYSA-N	C(CO)N(CCO)C(CO)(CO)CO	[M+H]+	2	ESI (+)	210.1313	6.72
2'-Deoxycytidine	5.85_228.10	HMDB00014		C00881	13711	CKTSBUTUHBMZGZ-SHYZEUOFSA-N	C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O	[M+H]+	1	ESI (+)	228.0965	5.85
2-Methylbutyryl-L-carnitine	5.15_246.17				9881339	IHCPDBBYTYJYIL-QVDQXJPCSA-N	CCC(C)C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	[M+H]+	2	ESI (+)	246.1695	5.15
2'-O-Methylcytidine	5.10_258.11				150971	RFCQJGFZUQFYRF-ZOQUXTDFSA-N	CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O	[M+H]+	3	ESI (+)	258.107	5.1
2-Palmitoylglycerol	1.07_331.28	HMDB11533	LMGL01010025		123409	BBNYCLAREVXOSG-UHFFFAOYSA-N	CCCCCCCCCCCCCCCC(=O)OC(CO)CO	[M+H]+	3	ESI (+)	331.2821	1.07
3-alpha.-Galactobiose	8.56_365.10				16219440	QIGJYVCQYDKYDW-SDOYDPJRSA-N	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)O)O)O)O	[M+Na]+	2	ESI (+)	365.1039	8.56
3-Hydroxybutyrylcarnitine	7.38_248.15	HMDB0062735			90659885	UEFRDQSMQXDWTO-YGPZHTELSA-N	CC(CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C)O	[M+H]+	2	ESI (+)	248.1497	7.38
3-Hydroxyhexadecanoylcarnitine	4.60_416.34				126456228	XKAZIAFZAQAHHG-BPGUCPLFSA-N	CCCCCCCCCCCCCC(CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C)O	[M+H]+	2	ESI (+)	416.3353	4.6
3-Hydroxyoleylcarnitine	4.49_442.35				131668118	YBCVTTMMURGSEY-LMLDZDDJSA-N	CCCCCCCC/C=CCCCCCC(CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C)O	[M+H]+	2	ESI (+)	442.3509	4.49
3-Methylglutarylcarnitine	5.41_290.16	HMDB00552			128145	HFCPFJNSBPQJDP-UHFFFAOYSA-N	CC(CC(=O)[O-])CC(=O)OC(CC(=O)O)C[N+](C)(C)C	[M+H]+	2	ESI (+)	290.1585	5.41
3-Methyl-histidine	9.19_170.09	HMDB00479		C01152	64969	JDHILDINMRGULE-LURJTMIESA-N	CN1C=NC=C1C[C@@H](C(=O)O)N	[M+H]+	1	ESI (+)	170.0914	9.19
4-Guanidinobutyric acid	7.43_146.09	HMDB03464		C01035	500	TUHVEAJXIMEOSA-UHFFFAOYSA-N	C(CC(=O)O)CN=C(N)N	[M+H]+	3	ESI (+)	146.091	7.43
4H-3,1-Benzoxazin-4-one, 6-methyl-2-[(4-methylphenyl)amino]-	1.40_134.06				848487	GFWNGVKCDGYFKG-UHFFFAOYSA-N	CC1=CC=C(C=C1)NC2=NC3=C(C=C(C=C3)C)C(=O)O2	[M+H]+	2	ESI (+)	134.0588	1.4
4-Methyl-5-thiazoleethanol	6.65_144.05	HMDB0032985		C04294	1136	BKAWJIRCKVUVED-UHFFFAOYSA-N	CC1=C(SC=N1)CCO	[M+H]+	2	ESI (+)	144.0463	6.65
5.alpha.-Cholest-7-en-3.beta.-ol	1.02_369.35				91746543	AUFYGLINRMYCDP-ONCBLKMLSA-N	CC(C)CCCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O[Si](C)(C)C)C)C	[M+H-H2O]+	2	ESI (+)	369.3508	1.02
5'-S-Methyl-5'-thioadenosine	2.47_298.10	HMDB01173		C00170	439176	WUUGFSXJNOTRMR-IOSLPCCCSA-N	CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O	[M+H]+	2	ESI (+)	298.0959	2.47
7-Methyladenine	5.96_150.08	HMDB11614		C02241	71593	HCGHYQLFMPXSDU-UHFFFAOYSA-N	CN1C=NC2=C1C(=NC=N2)N	[M+H]+	2	ESI (+)	150.0759	5.96
7-Methylguanine	5.28_166.07	HMDB00897		C02242	135398679	FZWGECJQACGGTI-UHFFFAOYSA-N	CN1C=NC2=C1C(=O)NC(=N2)N	[M+H]+	2	ESI (+)	166.0707	5.28
8-Oxo-2-deoxyadenosine	5.13_268.11				124925	NDWAUKFSFFRGLF-YRZWDFBDSA-N	C1[C@@H]([C@H](OC1N2C3=C(C(=NC=N3)N)NC2=O)CO)O	[M+H]+	3	ESI (+)	268.1052	5.13
Acetyl coenzyme A	9.29_810.13	HMDB01206	LMFA07050281	C00024	444493	ZSLZBFCDCINBPY-ZSJPKINUSA-N	CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	[M+H]+	2	ESI (+)	810.1297	9.29
Acetylcarnitine	6.98_204.12			C02571	439756	RDHQFKQIGNGIED-MRVPVSSYSA-O	CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	[M]+	1	ESI (+)	204.1234	6.98
Acetylcholine	3.06_146.12	HMDB00895		C01996	187	OIPILFWXSMYKGL-UHFFFAOYSA-N	CC(=O)OCC[N+](C)(C)C	[M+H]+	2	ESI (+)	146.1161	3.06
Adenine	4.62_136.06	HMDB00034		C00147	190	GFFGJBXGBJISGV-UHFFFAOYSA-N	C1=NC2=C(N1)C(=NC=N2)N	[M+H]+	1	ESI (+)	136.061	4.62
Adenosine	4.91_268.10	HMDB00050		C00212	60961	OIRDTQYFTABQOQ-KQYNXXCUSA-N	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O	[M+H]+	1	ESI (+)	268.1037	4.91
Adenosine 5'-diphosphate	9.88_428.03	HMDB01341		C00008	6022	XTWYTFMLZFPYCI-KQYNXXCUSA-N	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O	[M+H]+	2	ESI (+)	428.0345	9.88
Adenosine 5'-diphosphoribose	9.62_560.08				33576	SRNWOUGRCWSEMX-TYASJMOZSA-N	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H](C(O4)O)O)O)O)O	[M+H]+	2	ESI (+)	560.0759	9.62
Adenosine 5'-monophosphate	8.79_370.05	HMDB00045		C00020	6083	UDMBCSSLTHHNCD-KQYNXXCUSA-N	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O	[M+Na]+	2	ESI (+)	370.0503	8.79
Adenosine-3-monophosphate	8.78_348.07	HMDB03540		C01367	41211	LNQVTSROQXJCDD-KQYNXXCUSA-N	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)O	[M+H]+	1	ESI (+)	348.0697	8.78
Adenylosuccinic acid	9.39_464.08	HMDB00536			440122	OFBHPPMPBOJXRT-DPXQIYNJSA-N	C1=NC2=C(C(=N1)NC(CC(=O)O)C(=O)O)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O	[M+H]+	2	ESI (+)	464.0791	9.39
Ala-Ala	8.12_161.09	HMDB03459		C00993	5460362	DEFJQIDDEAULHB-QWWZWVQMSA-N	C[C@H](C(=O)N[C@H](C)C(=O)O)N	[M+H]+	3	ESI (+)	161.0912	8.12
Ala-Gln	8.82_218.11				123935	HJCMDXDYPOUFDY-WHFBIAKZSA-N	C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)N	[M+H]+	2	ESI (+)	218.1119	8.82
Ala-Thr	8.47_191.10				6427004	BUQICHWNXBIBOG-LMVFSUKVSA-N	C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](C)N)O	[M+H]+	2	ESI (+)	191.1012	8.47
alpha-Methylhistidine	8.76_170.09				4396761	HRRYYCWYCMJNGA-UHFFFAOYSA-N	CC(CC1=CN=CN1)(C(=O)O)N	[M+H]+	1	ESI (+)	170.0913	8.76
Anserine	9.28_241.13	HMDB00194		C01262	112072	MYYIAHXIVFADCU-QMMMGPOBSA-N	CN1C=NC=C1C[C@@H](C(=O)O)NC(=O)CCN	[M+H]+	1	ESI (+)	241.1292	9.28
Arabinofuranosyluracil 5'-monophosphate	8.89_369.00				18817	DJJCXFVJDGTHFX-CCXZUQQUSA-N	C1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O	[M-H+2Na]+	2	ESI (+)	369.0049	8.89
Arginine	9.23_175.12	HMDB00517		C00062	6322	ODKSFYDXXFIFQN-BYPYZUCNSA-N	C(C[C@@H](C(=O)O)N)CN=C(N)N	[M+H]+	1	ESI (+)	175.1187	9.23
Aspartic acid	8.99_134.04	HMDB00191		C00049	5960	CKLJMWTZIZZHCS-REOHCLBHSA-N	C([C@@H](C(=O)O)N)C(=O)O	[M+H]+	1	ESI (+)	134.0436	8.99
Benzyldimethylstearylammonium	1.52_360.36				31205	FWLORMQUOWCQPO-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1	[M+H]+	2	ESI (+)	360.3607	1.52
Betaine	7.03_118.09	HMDB00043		C00719	247	KWIUHFFTVRNATP-UHFFFAOYSA-N	C[N+](C)(C)CC(=O)[O-]	[M+H]+	1	ESI (+)	118.0864	7.03
Carnitine	7.57_162.11	HMDB0000062		C00318	10917	PHIQHXFUZVPYII-ZCFIWIBFSA-N	C[N+](C)(C)C[C@@H](CC(=O)[O-])O	[M+H]+	1	ESI (+)	162.1126	7.57
Carnosine	9.32_227.11_9.32_210.09	HMDB00033		C00386	439224	CQOVPNPJLQNMDC-ZETCQYMHSA-N	C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN	[M+H]+_[M+H-NH3]+	1	ESI (+)	227.1135_210.0865	9.32
Choline	5.10_104.11	HMDB00097		C00114	305	OEYIOHPDSNJKLS-UHFFFAOYSA-N	C[N+](C)(C)CCO	[Cat]+	2	ESI (+)	104.107	5.1
Citrulline	8.61_176.10_8.61_159.08	HMDB00904		C00327	9750	RHGKLRLOHDJJDR-BYPYZUCNSA-N	C(C[C@@H](C(=O)O)N)CNC(=O)N	[M+H]+_[M+H-NH3]+	1	ESI (+)	176.1023_159.0756	8.61
Cocamidopropyl Betaine	4.75_343.29				20280	MRUAUOIMASANKQ-UHFFFAOYSA-N	CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-]	[M+H]+	2	ESI (+)	343.2935	4.75
Corticosterone	1.24_347.22	HMDB01547	LMST02030186	C02140	5753	OMFXVFTZEKFJBZ-HJTSIMOOSA-N	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O	[M+H]+	3	ESI (+)	347.2197	1.24
Creatine	7.86_132.08	HMDB00064		C00300	586	CVSVTCORWBXHQV-UHFFFAOYSA-N	CN(CC(=O)O)C(=N)N	[M+H]+	2	ESI (+)	132.0767	7.86
Creatinine	4.85_114.07	HMDB00562		C00791	588	DDRJAANPRJIHGJ-UHFFFAOYSA-N	CN1CC(=O)N=C1N	[M+H]+	1	ESI (+)	114.0663	4.85
Cytidine	6.73_266.07_6.73_244.09	HMDB00089		C00475	6175	UHDGCWIWMRVCDJ-XVFCMESISA-N	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O	[M+H]+_[M+Na]+_[2M+H]+	1	ESI (+)	266.0736_244.0918	6.73
Cytidine 5'-diphosphate ethanolamine	9.66_447.07	HMDB01564		C00570	123727	WVIMUEUQJFPNDK-PEBGCTIMSA-N	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OCCN)O)O	[M+H]+	2	ESI (+)	447.0651	9.66
Cytidine 5'-diphosphocholine	9.61_511.09_9.61_489.11	HMDB01413		C00307	13804	RZZPDXZPRHQOCG-OJAKKHQRSA-N	C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O	[M+H]+_[M+Na]+	2	ESI (+)	511.0936_489.1129	9.61
Decanoyl-L-carnitine	3.97_316.25	HMDB0062631	LMFA07070006	C03299	11953821	LZOSYCMHQXPBFU-OAHLLOKOSA-N	CCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	[M+H]+	2	ESI (+)	316.2468	3.97
Ethylhexadecyldimethylammonium	1.53_298.35				31281	VCAVAURZPNANDQ-UHFFFAOYSA-N	CCCCCCCCCCCCCCCC[N+](C)(C)CC	[M+H]+	2	ESI (+)	298.3453	1.53
Flavin-adenine-dinucleotide	9.36_786.16	HMDB01248		C00016	643975	VWWQXMAJTJZDQX-UYBVJOGSSA-N	CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)O	[M+H]+	1	ESI (+)	786.1622	9.36
Flavine mononucleotide	8.44_457.11	HMDB01520		C00061	643976	FVTCRASFADXXNN-SCRDCRAPSA-N	CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O	[M+H]+	2	ESI (+)	457.1096	8.44
Fructose	7.61_203.05	HMDB0062538		C10906	5984	BJHIKXHVCXFQLS-UYFOZJQFSA-N	C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O	[M+Na]+	3	ESI (+)	203.0511	7.61
Galacto-N-biose	8.23_406.13			C07278	441248	HMQPEDMEOBLSQB-UITYFYQISA-N	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O	[M+Na]+	2	ESI (+)	406.1294	8.23
gamma-Glutamylleucine	7.77_261.14	HMDB0011171			151023	MYFMARDICOWMQP-YUMQZZPRSA-N	CC(C)C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N	[M+H]+	3	ESI (+)	261.1437	7.77
Glucose 1-phosphate	9.46_283.02	HMDB01586			439165	HXXFSFRBOHSIMQ-GASJEMHNSA-N	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)OP(=O)(O)O)O)O)O)O	[M+H]+	2	ESI (+)	283.0176	9.46
Glutamic acid	8.55_148.06	HMDB00148		C00025	33032	WHUUTDBJXJRKMK-VKHMYHEASA-N	C(CC(=O)O)[C@@H](C(=O)O)N	[M+H]+	1	ESI (+)	148.0599	8.55
Glutamine	8.33_147.07			C00303	738	ZDXPYRJPNDTMRX-UHFFFAOYSA-N	C(CC(=O)N)C(C(=O)O)N	[M+H]+	3	ESI (+)	147.0747	8.33
Glutathione (oxidized)	9.93_613.16			C00127	65359	YPZRWBKMTBYPTK-BJDJZHNGSA-N	C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	[M+H]+	1	ESI (+)	613.1575	9.93
Glutathione (reduced)	8.83_308.09	HMDB00125		C00051	124886	RWSXRVCMGQZWBV-WDSKDSINSA-N	C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	[M+H]+	1	ESI (+)	308.0896	8.83
Guanine	6.28_152.06	HMDB00132		C00242	135398634	UYTPUPDQBNUYGX-UHFFFAOYSA-N	C1=NC2=C(N1)C(=O)NC(=N2)N	[M+H]+	3	ESI (+)	152.0553	6.28
Guanosine	6.99_284.10	HMDB00133		C00387	135398635	NYHBQMYGNKIUIF-UUOKFMHZSA-N	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N	[M+H]+	1	ESI (+)	284.0972	6.99
Guanosine 5'-monophosphate	9.38_364.06_9.35_386.05	HMDB01397		C00144	135398631	RQFCJASXJCIDSX-UUOKFMHZSA-N	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N	[M+H]+_[M+Na]+	2	ESI (+)	364.0623_386.0451	9.37
Hexanoyl-L-carnitine	4.81_260.19	HMDB00756	LMFA07070001		3246938	VVPRQWTYSNDTEA-LLVKDONJSA-N	CCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	[M+H]+	2	ESI (+)	260.1855	4.81
His-Gly	9.31_213.10				101179	LYCVKHSJGDMDLM-LURJTMIESA-N	C1=C(NC=N1)C[C@@H](C(=O)NCC(=O)O)N	[M+H]+	2	ESI (+)	213.0968	9.31
Histamine	8.10_112.09_8.10_95.06	HMDB00870		C00388	774	NTYJJOPFIAHURM-UHFFFAOYSA-N	C1=C(NC=N1)CCN	[M+H]+_[M+H-NH3]+	2	ESI (+)	112.086_95.0595	8.1
Histidine	9.16_156.08	HMDB00177		C00135	6274	HNDVDQJCIGZPNO-YFKPBYRVSA-N	C1=C(NC=N1)C[C@@H](C(=O)O)N	[M+H]+	1	ESI (+)	156.0759	9.16
His-Val	8.47_255.14				7021870	VLDVBZICYBVQHB-IUCAKERBSA-N	CC(C)[C@@H](C(=O)[O-])NC(=O)[C@H](CC1=CN=CN1)[NH3+]	[M+H]+	2	ESI (+)	255.1436	8.47
Hypoxanthine	4.88_137.05	HMDB00157		C00262	790	FDGQSTZJBFJUBT-UHFFFAOYSA-N	C1=NC2=C(N1)C(=O)N=CN2	[M+H]+	1	ESI (+)	137.0455	4.88
Inosine	6.13_269.09	HMDB00195		C00294	135398641	UGQMRVRMYYASKQ-KQYNXXCUSA-N	C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O	[M+H]+	1	ESI (+)	269.0883	6.13
Inosine 5'-monophosphate	9.08_349.05	HMDB00175		C00130	135398640	GRSZFWQUAKGDAV-KQYNXXCUSA-N	C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O	[M+H]+	2	ESI (+)	349.0538	9.08
Isoleucine	6.99_132.10	HMDB00172	LMFA01100047	C00407	6306	AGPKZVBTJJNPAG-WHFBIAKZSA-N	CC[C@H](C)[C@@H](C(=O)O)N	[M+H]+	3	ESI (+)	132.1007	6.99
Isomaltose	7.77_365.10	HMDB02923		C00252	439193	DLRVVLDZNNYCBX-RTPHMHGBSA-N	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O	[M+H]+	2	ESI (+)	365.1032	7.77
L-Arachidonoylcarnitine	2.71_448.34				136212424	RBFQHRALHSUPIA-JTPUQHSZSA-N	CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	[M+H]+	2	ESI (+)	448.3396	2.71
Lauric acid diethanolamide	1.21_288.25	HMDB0032358	LMFA08040058		8430	AOMUHOFOVNGZAN-UHFFFAOYSA-N	CCCCCCCCCCCC(=O)N(CCO)CCO	[M+H]+	2	ESI (+)	288.2518	1.21
L-Cysteine-glutathione disulfide	9.87_427.09				4247235	BNRXZEPOHPEEAS-UHFFFAOYSA-N	C(CC(=O)NC(CSSCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N	[M+H]+	2	ESI (+)	427.0928	9.87
Leu-Leu	5.88_245.18				76807	LCPYQJIKPJDLLB-UWVGGRQHSA-N	CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)N	[M+H]+	2	ESI (+)	245.1844	5.88
Linoleoylcarnitine	12.48_424.34	HMDB06469	LMFA07070009		6450015	MJLXQSQYKZWZCB-DQFWFXSYSA-N	CCCCC/C=CC/C=CCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	[M+H]+	2	ESI (+)	424.3399	12.48
Lysine	9.31_147.11_9.31_130.09	HMDB00182		C00047	5962	KDXKERNSBIXSRK-YFKPBYRVSA-N	C(CCN)C[C@@H](C(=O)O)N	[M+H]+_[M+H-NH3]+	1	ESI (+)	147.1115_130.0851	9.31
Malonyl-L-carnitine	8.37_248.11	HMDB0062592			91825606	ZGNBLKBZJBJFDG-SSDOTTSWSA-N	C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CC(=O)O	[M+H]+	2	ESI (+)	248.1125	8.37
Maltotriose	9.38_527.16				92146	RXVWSYJTUUKTEA-CGQAXDJHSA-N	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)O)O)O)O	[M+Na]+	2	ESI (+)	527.1556	9.38
Mannose 6-phosphate	9.57_283.02_9.57_243.03			C00275	65127	NBSCHQHZLSJFNQ-QTVWNMPRSA-N	C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)OP(=O)(O)O	[M+Na]+_[M+H-H2O]+	2	ESI (+)	283.0175_243.0253	9.57
Methionine	7.20_150.06_7.20_133.03	HMDB00696		C00073	6137	FFEARJCKVFRZRR-BYPYZUCNSA-N	CSCC[C@@H](C(=O)O)N	[M+H]+_[M+H-NH3]+	3	ESI (+)	150.0571_133.0305	7.2
Methioninesulfoxide	8.33_166.05			C02989	158980	QEFRNWWLZKMPFJ-YGVKFDHGSA-N	CS(=O)CC[C@@H](C(=O)O)N	[M+H]+	1	ESI (+)	166.0517	8.33
Methyltestosterone	1.10_303.23	HMDB0015655	LMST02020029	C07198	6010	GCKMFJBGXUYNAG-HLXURNFRSA-N	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C	[M+H]+	3	ESI (+)	303.2304	1.1
myo-Inositol-3-phosphate	9.56_261.04			C01177	107737	INAPMGSXUVUWAF-GCVPSNMTSA-N	[C@H]1([C@H](C([C@@H]([C@@H](C1O)O)O)OP(=O)(O)O)O)O	[M+H]+	2	ESI (+)	261.036	9.56
Myristoyl-L-carnitine	3.15_372.31	HMDB05066	LMFA07070107		53477791	PSHXNVGSVNEJBD-LJQANCHMSA-N	CCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	[M+H]+	2	ESI (+)	372.3095	3.15
N-(3-(Aminomethyl)benzyl)acetamidine	3.28_178.13				1433	RODUKNYOEVZQPR-UHFFFAOYSA-N	CC(=NCC1=CC(=CC=C1)CN)N	[M+H]+	2	ESI (+)	178.1326	3.28
N,N,N-trimethyllysine	9.06_189.16				159659	MXNRLFUSFKVQSK-UHFFFAOYSA-N	C[N+](C)(C)CCCCC(C(=O)[O-])N	[M+H]+	2	ESI (+)	189.1592	9.06
N,N-Diethyl-2-aminoethanol	4.76_118.12	HMDB0033971			7497	BFSVOASYOCHEOV-UHFFFAOYSA-N	CCN(CC)CCO	[M+H]+	2	ESI (+)	118.1212	4.76
N,N-Dimethylarginine	8.74_203.15				17801140	NWGZOALPWZDXNG-UHFFFAOYSA-N	CN(C)C(CCCN=C(N)N)C(=O)O	[M+H]+	3	ESI (+)	203.1492	8.74
N-.alpha.-(tert-Butoxycarbonyl)-L-histidine	9.32_110.07				87308	AYMLQYFMYHISQO-QMMMGPOBSA-N	CC(C)(C)OC(=O)N[C@@H](CC1=CN=CN1)C(=O)O	[M+H]+	2	ESI (+)	110.0701	9.32
N.epsilon.-Methyl-L-lysine	9.08_161.13				541646	PQNASZJZHFPQLE-UHFFFAOYSA-N	CNCCCCC(C(=O)O)N	[M+H]+	2	ESI (+)	161.127	9.08
N8-Acetylspermidine	8.67_188.17	HMDB02189		C01029	123689	FONIWJIDLJEJTL-UHFFFAOYSA-N	CC(=O)NCCCCNCCCN	[M+H]+	1	ESI (+)	188.1744	8.67
N-Acetyl-L-carnosine	8.17_269.12				9903482	BKAYIFDRRZZKNF-VIFPVBQESA-N	CC(=O)NCCC(=O)N[C@@H](CC1=CN=CN1)C(=O)O	[M+H]+	2	ESI (+)	269.1231	8.17
Nicotinamide	1.63_123.06	HMDB01406		C00153	936	DFPAKSUCGFBDDF-UHFFFAOYSA-N	C1=CC(=CN=C1)C(=O)N	[M+H]+	2	ESI (+)	123.055	1.63
beta-Nicotinamide adenine dinucleotide hydrate	9.37_664.11				25162925	BAWFJGJZGIEFAR-DQQFMEOOSA-N	C1=CC(=C[N+](=C1)[C@@H]2[C@H]([C@H]([C@@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N	[M+H]+	2	ESI (+)	664.1132	9.37
beta-nicotinamide adenine dinucleotide	9.57_664.11				127255362	BAWFJGJZGIEFAR-OWXIGJDBSA-N	C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N	[M+H]+	2	ESI (+)	664.1121	9.57
Nicotinamide riboside	7.24_255.10	HMDB00855		C03150	439924	JLEBZPBDRKPWTD-TURQNECASA-O	C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N	[M+H]+	2	ESI (+)	255.0958	7.24
N-Methylisoleucine	6.28_146.12				560437	KSPIYJQBLVDRRI-UHFFFAOYSA-N	CCC(C)C(C(=O)O)NC	[M+H]+	3	ESI (+)	146.1161	6.28
N-Methylvaline	6.88_132.10				4378	AKCRVYNORCOYQT-UHFFFAOYSA-N	CC(C)C(C(=O)O)NC	[M+H]+	3	ESI (+)	132.1002	6.88
Norleucine	6.79_132.10	HMDB01645	LMFA01100042	C01933	21236	LRQKBLKVPFOOQJ-YFKPBYRVSA-N	CCCC[C@@H](C(=O)O)N	[M+H]+	3	ESI (+)	132.1008	6.79
N-tert-Butoxycarbonyl-b-nornicotryine	7.38_189.07				4076426	GAZXWECQNOAQME-UHFFFAOYSA-N	CC(C)(C)OC(=O)N1C=CC=C1C2=CN=CC=C2	[M+H]+	2	ESI (+)	189.0744	7.38
N-Tetracosenoyl-4-sphingenine	1.03_648.63	HMDB0004953	LMSP02010009		5283568	VJSBNBBOSZJDKB-KPEYJIHVSA-N	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCC/C=CCCCCCCCC)O	[M+H]+	2	ESI (+)	648.6264	1.03
Nudifloramide	2.18_153.06	HMDB04193		C05842	69698	JLQSXXWTCJPCBC-UHFFFAOYSA-N	CN1C=C(C=CC1=O)C(=O)N	[M+H]+	2	ESI (+)	153.0646	2.18
Octanoylcarnitine	4.40_288.22	HMDB00791	LMFA07070002	C02838	11953814	CXTATJFJDMJMIY-CYBMUJFWSA-N	CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	[M+H]+	2	ESI (+)	288.2156	4.4
Oleoyl-L-carnitine	2.78_426.36	HMDB0005065			46907933	IPOLTUVFXFHAHI-WHIOSMTNSA-N	CCCCCCCC/C=CCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	[M+H]+	2	ESI (+)	426.3561	2.78
Palatinose	8.57_360.15				83686	RJPPRBMGVWEZRR-WTZPKTTFSA-N	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)O)O)O	[M+NH4]+	2	ESI (+)	360.1484	8.57
Palmitoyl sphingomyelin	4.95_725.55	HMDB0061712	LMSP03010003		9939941	RWKUXQNLWDTSLO-GWQJGLRPSA-N	CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O	[M+Na]+	2	ESI (+)	725.5537	4.95
Palmitoylcarnitine	2.91_400.34		LMFA07070098		461	XOMRRQXKHMYMOC-UHFFFAOYSA-N	CCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	[M+H]+	2	ESI (+)	400.3407	2.91
Panthenol	1.82_206.14		LMFA08020198	C05944	131204	SNPLKNRPJHDVJA-ZETCQYMHSA-N	CC(C)(CO)[C@H](C(=O)NCCCO)O	[M+NH4]+	2	ESI (+)	206.137	1.82
Pantothenic acid	3.65_220.12	HMDB0000210		C00864	6613	GHOKWGTUZJEAQD-ZETCQYMHSA-N	CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O	[M+H]+	1	ESI (+)	220.1175	3.65
Phenylalanine	6.65_166.09			C02057	994	COLNVLDHVKWLRT-UHFFFAOYSA-N	C1=CC=C(C=C1)CC(C(=O)O)N	[M+H]+	1	ESI (+)	166.0858	6.65
Phosphocholine	9.12_184.07				135437	YHHSONZFOIEMCP-UHFFFAOYSA-N	C[N+](C)(C)CCOP(=O)(O)[O-]	[M+H]+	3	ESI (+)	184.0722	9.12
Pro-Gln	8.45_244.13				7408109	SHAQGFGGJSLLHE-BQBZGAKWSA-N	C1C[C@H]([NH2+]C1)C(=O)N[C@@H](CCC(=O)N)C(=O)[O-]	[M+H]+	2	ESI (+)	244.128	8.45
Proline	7.54_116.07	HMDB00162		C00148	145742	ONIBWKKTOPOVIA-BYPYZUCNSA-N	C1C[C@H](NC1)C(=O)O	[M+H]+	3	ESI (+)	116.0691	7.54
Propionylcarnitine	6.16_218.14	HMDB00824	LMFA07070105	C03017	107738	UFAHZIUFPNSHSL-UHFFFAOYSA-N	CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	[M+H]+	1	ESI (+)	218.1387	6.16
Pro-Pro	7.70_213.12				11622593	RWCOTTLHDJWHRS-YUMQZZPRSA-N	C1C[C@H](NC1)C(=O)N2CCC[C@H]2C(=O)O	[M+H]+	2	ESI (+)	213.1219	7.7
Protoporphyrin IX	1.45_563.26				4971	OXTIQTUKEUGAPP-UJJXFSCMSA-N	CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)CCC(=O)O)C)C=C)C)C=C	[M+H]+	2	ESI (+)	563.2621	1.45
Pyroglutamic acid	8.37_130.05			C02237	439685	ODHCTXKNWHHXJC-GSVOUGTGSA-N	C1CC(=O)N[C@H]1C(=O)O	[M+H]+	2	ESI (+)	130.0497	8.37
PyroGlu-Val-Lys	7.88_357.21				91746335	GZICIGMUSACQTO-UHFFFAOYSA-N	CC(C)C(C(=O)NC(CCCCN)C(=O)O)NC(=O)C1CCC(=O)N1	[M+H]+	2	ESI (+)	357.2115	7.88
Raffinose	9.38_505.17			C00492	439242	MUPFEKGTMRGPLJ-ZQSKZDJDSA-N	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O	[M+H]+	3	ESI (+)	505.1737	9.38
Riboflavin	5.90_377.14	HMDB00244		C00255	493570	AUNGANRZJHBGPY-SCRDCRAPSA-N	CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O	[M+H]+	1	ESI (+)	377.1433	5.9
S-Adenosyl-L-homocysteine	8.54_385.13	HMDB00939		C00021	439155	ZJUKTBDSGOFHSH-WFMPWKQPSA-N	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O	[M+H]+	2	ESI (+)	385.127	8.54
S-Adenosyl-L-methionine	9.50_399.14			C00019	34755	MEFKEPWMEQBLKI-AIRLBKTGSA-N	C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O	[M+H]+	2	ESI (+)	399.1428	9.5
SDMA	8.68_203.15	HMDB03334			169148	HVPFXCBJHIIJGS-LURJTMIESA-N	CNC(=NC)NCCC[C@@H](C(=O)O)N	[M+H]+	1	ESI (+)	203.1491	8.68
Serine	8.45_106.05	HMDB00187		C00065	5951	MTCFGRXMJLQNBG-REOHCLBHSA-N	C([C@@H](C(=O)O)N)O	[M+H]+	1	ESI (+)	106.0485	8.45
Serotonin	1.54_177.11	HMDB00259		C00780	5202	QZAYGJVTTNCVMB-UHFFFAOYSA-N	C1=CC2=C(C=C1O)C(=CN2)CCN	[M+H]+	3	ESI (+)	177.1101	1.54
S-Lactoylglutathione	8.71_380.11				119450	VDYDCVUWILIYQF-ALKRTJFJSA-N	CC(C(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O	[M+H]+	2	ESI (+)	380.11	8.71
Stachydrine	6.89_144.10				554	CMUNUTVVOOHQPW-UHFFFAOYSA-N	C[N+]1(CCCC1C(=O)[O-])C	[M+H]+	2	ESI (+)	144.1015	6.89
Stearoyl-L-carnitine	2.69_428.37	HMDB0000848	LMFA07070008		52922056	FNPHNLNTJNMAEE-HSZRJFAPSA-N	CCCCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	[M+H]+	2	ESI (+)	428.3711	2.69
Succinic acid	4.62_119.03	HMDB00254	LMFA01170043	C00042	1110	KDYFGRWQOYBRFD-UHFFFAOYSA-N	C(CC(=O)O)C(=O)O	[M+H]+	3	ESI (+)	119.0339	4.62
Sucrose	8.67_365.10	HMDB00258		C00089	5988	CZMRCDWAGMRECN-UGDNZRGBSA-N	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O	[M+Na]+	3	ESI (+)	365.1042	8.67
Taurocholic acid	6.01_516.30	HMDB0000036	LMST05040001		6675	WBWWGRHZICKQGZ-HZAMXZRMSA-N	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	[M+H]+	1	ESI (+)	516.2963	6.01
Thiamine	6.65_265.11	HMDB00235		C00378	1130	JZRWCGZRTZMZEH-UHFFFAOYSA-N	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO	[M+H]+	2	ESI (+)	265.1111	6.65
Thiamine monophosphate	9.39_345.08	HMDB02666			3382778	HZSAJDVWZRBGIF-UHFFFAOYSA-N	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)[O-]	[M+H]+	2	ESI (+)	345.0759	9.39
Thionin	9.04_137.05				462371	SHHZUHVSERGLNW-UHFFFAOYSA-O	C1=CC2=C(C=C1N)SC3=CC(=[NH2+])C=CC3=N2	[M+H]+	2	ESI (+)	137.0455	9.04
Threonine	8.15_120.06	HMDB04041		C05519	99289	AYFVYJQAPQTCCC-HRFVKAFMSA-N	C[C@@H]([C@@H](C(=O)O)N)O	[M+H]+	3	ESI (+)	120.064	8.15
trehalose	8.68_360.15				10871590	HDTRYLNUVZCQOY-BTLHAWITSA-N	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O	[M+NH4]+	2	ESI (+)	360.1486	8.68
Tri-2-ethylhexyl trimellitate	0.95_547.40				18725	KRADHMIOFJQKEZ-UHFFFAOYSA-N	CCCCC(CC)COC(=O)C1=CC(=C(C=C1)C(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC	[M+H]+	2	ESI (+)	547.3962	0.95
Trigonelline	7.25_138.05	HMDB00875		C01004	5570	WWNNZCOKKKDOPX-UHFFFAOYSA-N	C[N+]1=CC=CC(=C1)C(=O)[O-]	[M+H]+	2	ESI (+)	138.0542	7.25
Trimethylamine-N-oxide	5.40_76.08	HMDB00925		C01104	1145	UYPYRKYUKCHHIB-UHFFFAOYSA-N	C[N+](C)(C)[O-]	[M+H]+	1	ESI (+)	76.0751	5.4
Tris(2-butoxyethyl) phosphate	1.00_399.25			C14446	6540	WTLBZVNBAKMVDP-UHFFFAOYSA-N	CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC	[M+H]+	2	ESI (+)	399.248	1
Tryptophan	6.61_205.10_6.61_188.07	HMDB00929		C00078	6305	QIVBCDIJIAJPQS-VIFPVBQESA-N	C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N	[M+H]+_[M+H-NH3]+	1	ESI (+)	205.0957_188.0697	6.61
Turanose	8.25_360.15	HMDB11740		C19636	5460935	RULSWEULPANCDV-PIXUTMIVSA-N	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]([C@@H]([C@@H](CO)O)O)C(=O)CO)O)O)O)O	[M+NH4]+	2	ESI (+)	360.1481	8.25
Tyrosine	7.45_182.08_7.45_165.05	HMDB00158		C00082	6057	OUYCCCASQSFEME-QMMMGPOBSA-N	C1=CC(=CC=C1C[C@@H](C(=O)O)N)O	[M+H]+_[M+H-NH3]+	1	ESI (+)	182.0798_165.0531	7.45
Uridine	4.91_245.08	HMDB00296		C00299	6029	DRTQHJPVMGBUCF-XVFCMESISA-N	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O	[M+H]+	3	ESI (+)	245.0751	4.91
Uridine 5'-monophosphate	8.89_325.04	HMDB00288		C00105	6030	DJJCXFVJDGTHFX-XVFCMESISA-N	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O	[M+H]+	2	ESI (+)	325.0421	8.89
Uridine-5-diphosphoacetylgalactosamine	9.56_608.09	HMDB0060522			23700	LFTYTUAZOPRMMI-NESSUJCYSA-N	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O	[M+H]+	2	ESI (+)	608.0858	9.56
Uridine-5-diphosphoacetylglucosamine	9.68_608.09				643981	LFTYTUAZOPRMMI-MPIASZHXSA-N	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H](C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O	[M+H]+	1	ESI (+)	608.0867	9.68
Urocanic acid	3.79_139.05	HMDB00301		C00785	736715	LOIYMIARKYCTBW-OWOJBTEDSA-N	C1=C(NC=N1)/C=C/C(=O)O	[M+H]+	3	ESI (+)	139.0491	3.79
Val-Ser	8.15_205.12				6992639	STTYIMSDIYISRG-WDSKDSINSA-N	CC(C)[C@@H](C(=O)N[C@@H](CO)C(=O)[O-])[NH3+]	[M+H]+	2	ESI (+)	205.1169	8.15
Xanthine	5.47_153.04	HMDB00292		C00385	1188	LRFVTYWOQMYALW-UHFFFAOYSA-N	C1=NC2=C(N1)C(=O)NC(=O)N2	[M+H]+	2	ESI (+)	153.0394	5.47
METABOLITES_END
#END