#METABOLOMICS WORKBENCH jravilap_20250516_111053 DATATRACK_ID:5917 STUDY_ID:ST003930 ANALYSIS_ID:AN006453 PROJECT_ID:PR002462
VERSION             	1
CREATED_ON             	May 27, 2025, 9:34 pm
#PROJECT
PR:PROJECT_TITLE                 	Acylated putrescine therapeutic discovery for Inflammatory Bowel Diseases
PR:PROJECT_SUMMARY               	Gut microbial metabolites influence immune responses and play a key role in
PR:PROJECT_SUMMARY               	regulating host metabolism. Inflammatory bowel diseases (IBD) patients have
PR:PROJECT_SUMMARY               	altered gut microbial metabolic signatures driven by shifts in the microbiome.
PR:PROJECT_SUMMARY               	However, the microbial metabolites driving inflammation and remission and their
PR:PROJECT_SUMMARY               	immunomodulatory roles remain largely uncharacterized. We prioritized metabolic
PR:PROJECT_SUMMARY               	features from untargeted IBD fecal metabolomics and selected candidate features
PR:PROJECT_SUMMARY               	based on their microbial association for structural elucidation. We uncovered
PR:PROJECT_SUMMARY               	four acylated putrescines that are IBD-associated and microbially-dependent and
PR:PROJECT_SUMMARY               	investigated their bioactivity. One acylated putrescine, N-oleoylputrescine
PR:PROJECT_SUMMARY               	(NOP), has anti-inflammatory activity and suppressed type 1 immune responses.
PR:PROJECT_SUMMARY               	NOP ameliorated inflammation in several colitis models, modulating myeloid and
PR:PROJECT_SUMMARY               	lymphocyte cell populations and dampening proinflammatory responses, relevant
PR:PROJECT_SUMMARY               	for resolution of inflammation and maintenance of remission in IBD. We present
PR:PROJECT_SUMMARY               	an approach to identify clinically-relevant microbial metabolites from
PR:PROJECT_SUMMARY               	untargeted metabolomics useful for the discovery of bioactive molecules in IBD
PR:PROJECT_SUMMARY               	and other diseases involving host-microbial interactions.
PR:INSTITUTE                     	Broad Institute of MIT and Harvard
PR:LAST_NAME                     	Avila-Pacheco
PR:FIRST_NAME                    	Julian
PR:ADDRESS                       	415 Main Street, Cambridge, MA 02142 USA
PR:EMAIL                         	jravilap@broadinstitute.org
PR:PHONE                         	+1 (617) 714-1729
PR:CONTRIBUTORS                  	Sena Bae, Julian Avila-Pacheco, Slater L. Clay, Sunghee Bang, Monia Michaud,
PR:CONTRIBUTORS                  	Diogo Fonseca-Pereira, Eunyoung Chun, Y. Grace Cao, Yancong Zhang,
PR:CONTRIBUTORS                  	Amrisha Bhosle, Rosa M. Perez, Gleb Pishchany, Hera Vlamakis, Natalia
PR:CONTRIBUTORS                  	Andreeva, Geniver El Tekle, Xochitl C. Morgan, Jonathan N. Glickman, Ramnik
PR:CONTRIBUTORS                  	J. Xavier, Daniel B. Graham, Clary B. Clish, Jon Clardy, Eric A. Franzosa,
PR:CONTRIBUTORS                  	Curtis Huttenhower, and Wendy S. Garrett
#STUDY
ST:STUDY_TITLE                   	Acylated putrescine therapeutic discovery for Inflammatory Bowel Diseases:
ST:STUDY_TITLE                   	HILIC-pos profiling of mouse fecal samples
ST:STUDY_TYPE                    	Study 1: HILIC-pos profiling of mouse fecal samples
ST:STUDY_SUMMARY                 	The data generated in this study using the HILIC-pos profiling method were used
ST:STUDY_SUMMARY                 	to prioritize both disease-associated and microbe-associated metabolic features
ST:STUDY_SUMMARY                 	with potential bioactivity from untargeted metabolomics data. This mouse fecal
ST:STUDY_SUMMARY                 	microbiome data was used to develop a filter and prioritization tool: Metabolome
ST:STUDY_SUMMARY                 	Analysis and Combined Annotation Ranks to pRioritize Novel bioactives, that we
ST:STUDY_SUMMARY                 	call micro-MACARRoN. This workflow annotates the microbial association of gut
ST:STUDY_SUMMARY                 	metabolic features by comparing fecal metabolomics data among germ-free (GF),
ST:STUDY_SUMMARY                 	Altered Schaedler flora community (ASF), and specific pathogen free (SPF) mice.
ST:STUDY_SUMMARY                 	Application of this analysis pipeline to a publicly available dataset of 546 IBD
ST:STUDY_SUMMARY                 	fecal metabolomes from the Integrative Human Microbiome Project (HMP2/iHMP)
ST:STUDY_SUMMARY                 	cohort study enabled us to narrow our focus to metabolic features that are gut
ST:STUDY_SUMMARY                 	microbiome dependent. Using this tool we determined ~79% of gnotobiotic
ST:STUDY_SUMMARY                 	mouse-curated, IBD-associated HMP2 features are microbially associated (n=2,289
ST:STUDY_SUMMARY                 	out of 2,883) indicating a substantial contribution of microbes to the gut
ST:STUDY_SUMMARY                 	metabolomes in IBD as would be expected.
ST:INSTITUTE                     	Broad Institute of MIT and Harvard
ST:LAST_NAME                     	Avila-Pacheco
ST:FIRST_NAME                    	Julian
ST:ADDRESS                       	415 Main Street
ST:EMAIL                         	jravilap@broadinstitute.org
ST:PHONE                         	(617) 714-1729
ST:NUM_GROUPS                    	3
ST:TOTAL_SUBJECTS                	28
ST:NUM_MALES                     	28
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:GENOTYPE_STRAIN               	C57BL/6 wild-type
SU:AGE_OR_AGE_RANGE              	6-9 weeks
SU:GENDER                        	Male
SU:ANIMAL_ANIMAL_SUPPLIER        	Jackson Laboratories
#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           	-	G1	Sample source:Fecal Samples | Type:Altered Schaedler Flora (ASF)	Cage info=1; Sex=Male; RAW_FILE_NAME(HILIC-POS)=0102_GAR_Ptrscn_HP-2
SUBJECT_SAMPLE_FACTORS           	-	G2	Sample source:Fecal Samples | Type:Altered Schaedler Flora (ASF)	Cage info=1; Sex=Male; RAW_FILE_NAME(HILIC-POS)=0027_GAR_Ptrscn_HP-3
SUBJECT_SAMPLE_FACTORS           	-	G3	Sample source:Fecal Samples | Type:Altered Schaedler Flora (ASF)	Cage info=2; Sex=Male; RAW_FILE_NAME(HILIC-POS)=0090_GAR_Ptrscn_HP-4
SUBJECT_SAMPLE_FACTORS           	-	G4	Sample source:Fecal Samples | Type:Altered Schaedler Flora (ASF)	Cage info=2; Sex=Male; RAW_FILE_NAME(HILIC-POS)=0098_GAR_Ptrscn_HP-5
SUBJECT_SAMPLE_FACTORS           	-	G5	Sample source:Fecal Samples | Type:Altered Schaedler Flora (ASF)	Cage info=2; Sex=Male; RAW_FILE_NAME(HILIC-POS)=0089_GAR_Ptrscn_HP-6
SUBJECT_SAMPLE_FACTORS           	-	G6	Sample source:Fecal Samples | Type:Altered Schaedler Flora (ASF)	Cage info=17; Sex=Male; RAW_FILE_NAME(HILIC-POS)=0094_GAR_Ptrscn_HP-ASF_16
SUBJECT_SAMPLE_FACTORS           	-	G7	Sample source:Fecal Samples | Type:Altered Schaedler Flora (ASF)	Cage info=17; Sex=Male; RAW_FILE_NAME(HILIC-POS)=0053_GAR_Ptrscn_HP-ASF_17
SUBJECT_SAMPLE_FACTORS           	-	G8	Sample source:Fecal Samples | Type:Altered Schaedler Flora (ASF)	Cage info=19; Sex=Male; RAW_FILE_NAME(HILIC-POS)=0048_GAR_Ptrscn_HP-ASF_20
SUBJECT_SAMPLE_FACTORS           	-	G9	Sample source:Fecal Samples | Type:Altered Schaedler Flora (ASF)	Cage info=19; Sex=Male; RAW_FILE_NAME(HILIC-POS)=0078_GAR_Ptrscn_HP-ASF_21
SUBJECT_SAMPLE_FACTORS           	-	G10	Sample source:Fecal Samples | Type:Altered Schaedler Flora (ASF)	Cage info=20; Sex=Male; RAW_FILE_NAME(HILIC-POS)=0055_GAR_Ptrscn_HP-ASF_22
SUBJECT_SAMPLE_FACTORS           	-	G11	Sample source:Fecal Samples | Type:germ-free (GF)	Cage info=5; Sex=Male; RAW_FILE_NAME(HILIC-POS)=0031_GAR_Ptrscn_HP-GF_T1_Fecal
SUBJECT_SAMPLE_FACTORS           	-	G12	Sample source:Fecal Samples | Type:germ-free (GF)	Cage info=5; Sex=Male; RAW_FILE_NAME(HILIC-POS)=0069_GAR_Ptrscn_HP-GF_T2_Fecal
SUBJECT_SAMPLE_FACTORS           	-	G13	Sample source:Fecal Samples | Type:germ-free (GF)	Cage info=13; Sex=Male; RAW_FILE_NAME(HILIC-POS)=0008_GAR_Ptrscn_HP-GF_18
SUBJECT_SAMPLE_FACTORS           	-	G14	Sample source:Fecal Samples | Type:germ-free (GF)	Cage info=13; Sex=Male; RAW_FILE_NAME(HILIC-POS)=0059_GAR_Ptrscn_HP-GF_19
SUBJECT_SAMPLE_FACTORS           	-	G15	Sample source:Fecal Samples | Type:germ-free (GF)	Cage info=14; Sex=Male; RAW_FILE_NAME(HILIC-POS)=0005_GAR_Ptrscn_HP-GF_22
SUBJECT_SAMPLE_FACTORS           	-	G16	Sample source:Fecal Samples | Type:germ-free (GF)	Cage info=14; Sex=Male; RAW_FILE_NAME(HILIC-POS)=0034_GAR_Ptrscn_HP-GF_23
SUBJECT_SAMPLE_FACTORS           	-	G17	Sample source:Fecal Samples | Type:specified-pathogen free (SPF)	Cage info=3; Sex=Male; RAW_FILE_NAME(HILIC-POS)=0065_GAR_Ptrscn_HP-7
SUBJECT_SAMPLE_FACTORS           	-	G18	Sample source:Fecal Samples | Type:specified-pathogen free (SPF)	Cage info=3; Sex=Male; RAW_FILE_NAME(HILIC-POS)=0113_GAR_Ptrscn_HP-8
SUBJECT_SAMPLE_FACTORS           	-	G19	Sample source:Fecal Samples | Type:specified-pathogen free (SPF)	Cage info=3; Sex=Male; RAW_FILE_NAME(HILIC-POS)=0028_GAR_Ptrscn_HP-9
SUBJECT_SAMPLE_FACTORS           	-	G20	Sample source:Fecal Samples | Type:specified-pathogen free (SPF)	Cage info=4; Sex=Male; RAW_FILE_NAME(HILIC-POS)=0111_GAR_Ptrscn_HP-10
SUBJECT_SAMPLE_FACTORS           	-	G21	Sample source:Fecal Samples | Type:specified-pathogen free (SPF)	Cage info=4; Sex=Male; RAW_FILE_NAME(HILIC-POS)=0024_GAR_Ptrscn_HP-11
SUBJECT_SAMPLE_FACTORS           	-	G22	Sample source:Fecal Samples | Type:specified-pathogen free (SPF)	Cage info=4; Sex=Male; RAW_FILE_NAME(HILIC-POS)=0073_GAR_Ptrscn_HP-12
SUBJECT_SAMPLE_FACTORS           	-	G23	Sample source:Fecal Samples | Type:specified-pathogen free (SPF)	Cage info=9; Sex=Male; RAW_FILE_NAME(HILIC-POS)=0071_GAR_Ptrscn_HP-SPF_13_Fecal
SUBJECT_SAMPLE_FACTORS           	-	G24	Sample source:Fecal Samples | Type:specified-pathogen free (SPF)	Cage info=9; Sex=Male; RAW_FILE_NAME(HILIC-POS)=0044_GAR_Ptrscn_HP-SPF_14_Fecal
SUBJECT_SAMPLE_FACTORS           	-	G25	Sample source:Fecal Samples | Type:specified-pathogen free (SPF)	Cage info=9; Sex=Male; RAW_FILE_NAME(HILIC-POS)=0029_GAR_Ptrscn_HP-SPF_15_Fecal
SUBJECT_SAMPLE_FACTORS           	-	G26	Sample source:Fecal Samples | Type:specified-pathogen free (SPF)	Cage info=11; Sex=Male; RAW_FILE_NAME(HILIC-POS)=0079_GAR_Ptrscn_HP-SPF_19_Fecal
SUBJECT_SAMPLE_FACTORS           	-	G27	Sample source:Fecal Samples | Type:specified-pathogen free (SPF)	Cage info=11; Sex=Male; RAW_FILE_NAME(HILIC-POS)=0041_GAR_Ptrscn_HP-SPF_20_Fecal
SUBJECT_SAMPLE_FACTORS           	-	G28	Sample source:Fecal Samples | Type:specified-pathogen free (SPF)	Cage info=11; Sex=Male; RAW_FILE_NAME(HILIC-POS)=0014_GAR_Ptrscn_HP-SPF_21_Fecal
#COLLECTION
CO:COLLECTION_SUMMARY            	Stool pellets were collected from germ-free (GF), Altered Schaedler Flora (ASF)
CO:COLLECTION_SUMMARY            	and specified-pathogen free (SPF) C57BL/6 male mice (6-9wks), snap-frozen
CO:COLLECTION_SUMMARY            	immediately, and stored at -80°C until untargeted metabolomics sample
CO:COLLECTION_SUMMARY            	preparation
CO:SAMPLE_TYPE                   	Feces
CO:STORAGE_CONDITIONS            	-80℃
#TREATMENT
TR:TREATMENT_SUMMARY             	No treatments were applied in this section of the study
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Snap-frozen stool samples were thawed on ice, and then aqueous homogenates were
SP:SAMPLEPREP_SUMMARY            	generated by homogenizing samples in 10 volumes of water (mg: µL) using a
SP:SAMPLEPREP_SUMMARY            	TissueLyser II (QIAGEN) bead mill set to two 2 min intervals at 20Hz. The
SP:SAMPLEPREP_SUMMARY            	homogenate for each sample was divided into two 10 µL and two 30 µL aliquots
SP:SAMPLEPREP_SUMMARY            	in 1.5mL centrifuge tubes for LC-MS sample preparation. 30 µL of homogenate
SP:SAMPLEPREP_SUMMARY            	from each sample was transferred into a 50 mL conical tube on ice to create a
SP:SAMPLEPREP_SUMMARY            	pooled reference sample. Metabolites were extracted from these homogenates with
SP:SAMPLEPREP_SUMMARY            	the addition of nine volumes of 74.9:24.9:0.2 v/v/v acetonitrile/methanol/formic
SP:SAMPLEPREP_SUMMARY            	acid containing stable isotope-labeled internal standards (valine-d8, Isotec;
SP:SAMPLEPREP_SUMMARY            	and phenylalanine-d8, Cambridge Isotope Laboratories). The samples were
SP:SAMPLEPREP_SUMMARY            	centrifuged (10 min, 9,000g, 4°C), and the supernatants (10 μL) injected
SP:SAMPLEPREP_SUMMARY            	directly onto column.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Agilent 1290 Infinity II
CH:COLUMN_NAME                   	Waters Atlantis HILIC (150 x 2.1mm, 3um)
CH:SOLVENT_A                     	100% Water; 10 mM Ammonium formate; 0.1% Formic acid
CH:SOLVENT_B                     	100% Acetonitrile; 0.1% Formic acid
CH:FLOW_GRADIENT                 	Isocratically with 5% mobile phase A for 1 minute followed by a linear gradient
CH:FLOW_GRADIENT                 	to 40% mobile phase B over 10 minutes
CH:FLOW_RATE                     	250 µL/min
CH:COLUMN_TEMPERATURE            	30°C
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive HF hybrid Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Raw data were processed using TraceFinder 3.3 software (Thermo Fisher
MS:MS_COMMENTS                   	Scientific; Waltham, MA) and Progenesis QI (Nonlinear Dynamics; Newcastle upon
MS:MS_COMMENTS                   	Tyne, UK). Metabolite identities were confirmed using authentic reference
MS:MS_COMMENTS                   	standards or reference samples.
MS:MS_RESULTS_FILE               	ST003930_AN006453_Results.txt	UNITS:Abudances	Has m/z:Yes	Has RT:Yes	RT units:Minutes
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Abudances
MS_METABOLITE_DATA_START
Samples	G1	G2	G3	G4	G5	G6	G7	G8	G9	G10	G11	G12	G13	G14	G15	G16	G17	G18	G19	G20	G21	G22	G23	G24	G25	G26	G27	G28
Factors	Sample source:Fecal Samples | Type:Altered Schaedler Flora (ASF)	Sample source:Fecal Samples | Type:Altered Schaedler Flora (ASF)	Sample source:Fecal Samples | Type:Altered Schaedler Flora (ASF)	Sample source:Fecal Samples | Type:Altered Schaedler Flora (ASF)	Sample source:Fecal Samples | Type:Altered Schaedler Flora (ASF)	Sample source:Fecal Samples | Type:Altered Schaedler Flora (ASF)	Sample source:Fecal Samples | Type:Altered Schaedler Flora (ASF)	Sample source:Fecal Samples | Type:Altered Schaedler Flora (ASF)	Sample source:Fecal Samples | Type:Altered Schaedler Flora (ASF)	Sample source:Fecal Samples | Type:Altered Schaedler Flora (ASF)	Sample source:Fecal Samples | Type:germ-free (GF)	Sample source:Fecal Samples | Type:germ-free (GF)	Sample source:Fecal Samples | Type:germ-free (GF)	Sample source:Fecal Samples | Type:germ-free (GF)	Sample source:Fecal Samples | Type:germ-free (GF)	Sample source:Fecal Samples | Type:germ-free (GF)	Sample source:Fecal Samples | Type:specified-pathogen free (SPF)	Sample source:Fecal Samples | Type:specified-pathogen free (SPF)	Sample source:Fecal Samples | Type:specified-pathogen free (SPF)	Sample source:Fecal Samples | Type:specified-pathogen free (SPF)	Sample source:Fecal Samples | Type:specified-pathogen free (SPF)	Sample source:Fecal Samples | Type:specified-pathogen free (SPF)	Sample source:Fecal Samples | Type:specified-pathogen free (SPF)	Sample source:Fecal Samples | Type:specified-pathogen free (SPF)	Sample source:Fecal Samples | Type:specified-pathogen free (SPF)	Sample source:Fecal Samples | Type:specified-pathogen free (SPF)	Sample source:Fecal Samples | Type:specified-pathogen free (SPF)	Sample source:Fecal Samples | Type:specified-pathogen free (SPF)
phenylalanine-d8	585202	584727	635592	539062	591092	510223	591781	556431	581062	624759	519916	635399	547789	630511	572357	482666	637704	554475	626228	557109	597710	609234	580467	586422	603803	602381	550712	487759
valine-d8	235013	258702	221841	217812	250577	208837	225897	265625	229085	234018	248290	254189	227181	264365	249849	226604	228072	236621	273657	253261	245512	238188	239452	259752	258815	242270	239435	209048
1-methyladenosine	548	65	77			128	1753	69		308	251977	304565	183316	277548	228825	271052	35727	10128	8038	16648	11238	28562	7591	17930	21222	27037	14969	18753
1-methylguanine	71923	74695	70752	70962	92657	61946	33969	53970	79511	77030	10615	13218	10182	11911	10669	11454	53832	34513	19879	34504	22883	54055	29231	46515	41231	42995	36460	55712
1-methylguanosine	117090	93401	147798	86528	86161	71172	107958	72897	83596	94905	792054	1072236	874386	1090527	882355	885676	177369	38162	34088	42031	34330	102485	45808	71792	73242	113792	47181	62729
1-methylhistamine	3208	1100	2707	1458	1674	2482	3679	1765	5895	5501	1156	1772	759	750	609	1036	42172	8854	5166	6370	8979	32269	7487	11579	8832	20439	8817	19728
1-methylnicotinamide	81339	139070	62688	42391	79624	113185	180952	182148	198095	267661	244566	307802	444382	210252	210859	417402	216	254	260	481	271	294	296	250	353	279	380	307
2-aminoisobutyric acid	1693335	2226990	997880	3465085	1973255	910942	1553361	2976730	8423269	3973391		179073					8569505	5015604	1493243	2927804	4373088	3712144	3810465	2874712	2587306	2713344	2371168	2629364
2-deoxyadenosine	4767	4008	5227	3399	3924	1991	1325	1998	3907	3608	1515	1467	1352	1500	2697	951	22855	9390	32182	10661	12736	68160	198346	80652	362121	152938	24961	142728
2-deoxycytidine	1185773	1049883	1437908	1111530	1034564	1159269	1175588	794461	1171857	1101060	1189820	1279062	712485	1150081	956905	834768	1267668	1609246	1324741	1544188	1559755	1655470	1693526	1272319	1760454	1480913	1872022	1322060
3-methoxytyramine	166	371	50	94	220	701	969	276	523	390	20				76		12291	2242	1233	1196	2006	8301	953	2064	1135	2213	585	1108
3-methylhistidine	2965	1444	1406	2136	1412	1382	1575	590	2715	2736	458	2308	229	1797	275	253	19142	3308	5235	3496	3974	7615	5255	4259	4989	5668	4119	3576
3-methylxanthine	4088	2887	4240	2206	1646	2882	17228	2070	2958	3536	51	153	18	180	12	31	1595	408		744	160	1088	242	233	40	277	205	37
4-acetamidobutanoate	23572	21156	23683	16713	16680	18095	19526	14485	24811	26542	4187	6037	4995	5081	4796	4223	37565	20251	20061	16198	16880	28490	15270	17598	11145	29964	20126	26960
4-aminohippuric acid		562328	579232	258321	463106	527852	921270	847972	1155628	903369	518563	880815	765922	419458	309114	517109	3668637	826623				2403779		1069276		1327712		1237637
4-guanidinobutanoic acid	132142	236185	60807	141983	169777	117553	158078	103268	152661	212009	164638	188099	50021	64159	36071	121641	169159	38911	11286	11810	13121	108689	9873	32927	6963	43305	11971	26892
4-pyridoxate	111224	150317	147296	131338	138928	110439	128917	123674	166500	149273	71525	109569	85859	63082	53952	62037	383099	220234	246509	157910	281549	280651	207787	218645	240792	314615	287167	318164
5-hydroxytryptophan	2855	2388	4488	2360	1776	2830	3285	1134	2799	3508	2002	4368	3323	4233	2399	2115	509	672	980	419	864	640	524	474	608	449	499	424
5-methylcytidine	8466	9919	13041	8462	9466	8318	8217	3950	8555	10568	43944	53208	29196	55481	32867	38225	10693	11417	15077	9353	12837	7505	8986	4508	8895	13517	12354	13248
5-methylcytosine	29970	37908	51453	37398	37375	36662	36806	26490	38790	45152	8588	11517	6259	8233	7350	5209	11277	6918	4633	3727	7302	8243	3138	4639	1869	3397	4342	4100
7-methylguanine	264991	254187	313018	259847	281542	261788	299855	240313	266483	340101	253667	300178	192868	261099	201074	273529	262401	69607	21254	85166	49597	199006	46528	130592	127591	164813	82099	97956
acetylcholine	7842111	9239481	17689853	6898448	9113353	9151481	10034101	5715627	9596871	13076764	6289479	10355384	8470796	8590094	7968877	5487546	11297864	19345707	20565956	7472154	10289385	7612003	8637111	9306956	7450784	8434045	10984015	9670637
acetyl-galactosamine	258595	182916	316078	174515	133092	172269	263804	75077	183788	219187	48395	80583	74678	78208	70513	56197	452059	394468	772848	418043	492111	411063	365469	571926	516678	578936	428676	519317
acisoga	846	2974	4502	3933	4373	2449	1500	2104	1066	4765	826	5093	3583	3724	1956	2513	3160	1252	958	801	994	1454	465	1039	1120	1958	2184	2309
adenosine	13098	8511	9596	9428	8353	5973	8761	7342	6467	5353	2447	2751	1859	1882	4621	2139	55030	23231	62611	38955	34500	68302	89301	79656	171932	180125	90436	271124
ADMA	191824661	136253571	182412893	152446813	103445182	158377402	207351142	88099764	181680258	226693593	54477694	129616477	62889875	130072321	75855690	68208461	124257245	50791045	55974890	45757356	71611898	107617832	39505830	62294590	58158256	61865869	34833703	40173204
agmatine	3683	7157	4314	5597	4547	2847	1275	3098	3373	3393	3126	6969	4480	4863	5093	2827	15993	7073	2866	3774	1537	4142	628	825	569	780	1143	803
ala-ala	13357	7725	8054	5602	9219	9096	62528	7263	11555	10880	12717	22021	10543	22487	10201	9223	254739	118634	219291	118278	116594	157727	198436	112609	155407	176378	156324	99877
alanine	96243	101497	172743	119538	99163	54050	81383	42939	137955	87222	25950	73205	21909	29807	19454	21651	569251	325685	171777	248859	229442	399294	246220	246530	240552	229063	222172	192438
allantoin	24240	24490	40787	17128	29204	18594	28465	17039	26490	41278	13375	27769	24576	19463	18719	15699	22	192		28		171	12	1218		161		225
allopurinol riboside	696	680	782	615	228	619	720	211	573	962	726	1658	1275	2075	1590	1177	22227	10882	6701	12757	5478	18453	13356	17974	20230	12359	8962	7123
alpha-glycerophosphocholine	309379	450694	477448	429048	368293	297129	46319	152727	373866	363151	39332	102947	54338	84281	56241	27863	49868	221738	84110	114005	329980	52133	62352	43425	43093	159579	78555	111620
anserine	679	464	391	661	465	1271	2467	387	876	1701	606	2416	721	1732	495	438	8228	1129	3220	1870	2307	3179	5828	4692	8155	5153	6326	4741
anthranilic acid	2447	5405	4613	5196	7415	3250	3325	2206	4158	5121	454	696	1026	657	595	519	36779	20706	28022	22966	19150	36394	27539	27957	26334	25300	19252	23887
arginine	5177052	4219914	4127031	5242406	4103990	4217911	5292509	3253563	5432866	4813234	1401162	3979687	1663623	2967387	1367012	1434054	10388923	1383771	2311799	2795717	488782	6194522	153349	242724	186753	151794	104320	122087
asparagine	79926	67714	107249	92171	76823	36648	71388	38576	84112	57529	89982	214283	80291	128310	101126	72372	181853	4315	5087	4912	3313	9588	3062	3127	2833	3060	3832	1751
aspartate	20499	22609	20018	31923	28946	15066	37995	12343	19595	19429	7659	23012	15061	15452	11362	7219	197225	33511	33498	23512	25259	66990	25601	31683	26544	30328	28859	24643
atenolol	13102	10310	18540	8428	7334	8558	10277	4678	10943	14932	7094	14320	14543	15314	14449	8654	26988	190480	39682	76257	496045	29341	149470	34220	33830	30385	143116	168737
betalanine	2358294	2550765	2543303	2095552	2432832	1528557	3800591	1457982	2962285	2456857	593964	1470429	626439	973495	394262	418351	29772813	13205460	7162578	13731941	13243079	22267681	13501823	6220428	12664643	8842486	10109180	6294401
beta-guanidinopropionic acid	314	785	216	418	600	385	448	416	533	490	568	490	207	423	236	527	1157	661	993	416	1280	1695	2314	2755	3401	4388	1094	2576
betaine	1135421	1502495	1499236	1284829	1229294	1244887	1211982	1130862	1747839	1950301	880363	1039809	1141171	834673	861392	940784	1393132	767102	672651	511487	2010349	679740	756652	1359036	716129	707864	596145	809120
bilirubin	51826	5584	8658	87496	36451	65763	7060	17844	50798	22320	64334	55007	32480	42279	41840	54421	42021	1123501	100611	1456116	250603	149731	184417	217360	62810	56660	250066	187111
biliverdin	82114	15754	126372	70590	65208	93329	98928	28296	100155	114811	26811	79183	64561	78913	51872	33867	7204	54768	50882	62930	84071	11335	78681	55913	44173	54376	116130	81957
biopterin	19102	26767	36862	21348	28916	26868	39439	33741	34173	49716	31692	53341	53124	38158	31867	51197	4600	3238	2318	1826	2698	4991	2239	2967	2558	2315	2181	3465
biotin	43808	33809	58107	29235	30062	32949	48947	20806	39842	54298	6920	12950	9088	10273	8861	6210	66569	51728	49649	67722	56825	68933	52822	41588	60939	73827	68561	53599
butyrobetaine	32591	36344	43948	28741	24888	32453	33014	22284	37865	47422	34901	51475	28463	44490	41708	32593	3646799	1642294	2608892	2630945	2979634	3854779	2843982	1826520	3512480	4208573	3160837	2651927
cadaverine	25189	26218	26525	24681	22277	19557	28606	14266	24607	31353	6812	14678	5170	10785	6353	4527	8010	4338	9163	5835	9232	3827	2632	3509	3241	3422	4167	3524
carnitine	536797	536515	1041519	473747	381173	589577	696609	391224	818394	876388	483585	861114	513096	831183	676994	526418	341918	215849	146846	144197	280182	263936	230645	287991	286835	244852	178191	307314
C2 carnitine	144993	148310	230685	91306	84886	109418	101558	75855	108417	135200	125956	319975	267905	344189	200969	174178	132054	44941	17060	12308	26453	29394	23963	20224	18835	32979	15992	50658
C3 carnitine	30367	34375	29002	14506	8999	23598	29545	25404	25241	38603	10332	15954	18821	22937	15209	13071	1795	2280	1631	2342	2302	2336	2340	2740	2490	3109	3193	3777
C3-DC-CH3 carnitine	5789	5106	8277	4017	3797	5357	4565	4742	4813	8293	6117	7054	5530	5177	4193	6392	3344	3931	1908	2084	1850	956	4524	4961	6627	5660	4758	7090
C4 carnitine	193709	174822	312455	113552	78669	150245	216622	90558	145056	185726	33478	64859	58088	69177	53117	34348	10461	32158	10074	13396	19422	12155	23278	11031	11542	12802	14080	23592
C4-OH carnitine	9562	9963	16683	5726	4897	6722	9927	3764	7168	8602	406	2271	2008	2715	1381	1217	596	1951	949	415	2195	674	1679	747	759	561	744	1594
C5 carnitine	1020067	821822	1661841	711701	433734	758882	1069590	584460	945378	1049069	159116	315280	272840	357340	241095	177757	3347	36746	4347	13597	20344	6558	27669	8659	7536	8791	11999	23425
C5-DC carnitine	32634	29634	30163	16408	15682	32678	45786	22244	34834	52177	38657	67562	75514	60757	56006	42069	17298	17870	10999	22255	15313	17039	22770	36569	36873	30319	28649	53782
C6 carnitine	48641	39647	75941	29956	22149	34963	47622	21780	38214	44876	24260	43921	40144	53894	36417	26224	70	3489	52	428	1287		1376	121		46	128	1922
C7 carnitine	14427	14248	21280	11190	10159	14358	16313	6297	13535	17060	2161	3232	4125	5269	5494	3278	11666	17606	15313	17484	16980	15838	25564	22689	31904	16833	18854	21494
C8 carnitine	19098	14346	28884	12768	9110	12788	16803	9827	15803	15077	9548	16501	14891	21751	12781	10947	53	825		222	313		140			42		244
C10 carnitine	76154	38855	119227	41857	33018	47849	73641	29652	61758	67566	23979	55718	48457	79968	35746	32846		2549	77	234	972		633			240		452
C10:2 carnitine	16016	11069	21978	9129	7450	11574	13536	6241	11562	14440	19970	35775	28935	40844	27325	23460		114			78				58			
C12 carnitine	122651	63603	170877	64839	63004	79555	117566	55082	82097	102589	68997	125759	129957	168597	112993	103099		5310	3504	4977	8332	1385	484	651		957	55	2698
C12:1 carnitine	136321	72349	172989	77453	66789	97598	125062	59025	90634	107963	45294	85997	84753	121863	65259	63795		5722	143	974	5850		385	341		245		2389
C14 carnitine	200192	111327	274146	106718	103884	125715	191900	81256	135114	168534	82136	167357	168867	209490	144508	117696		9256	16257	17337	18004	10316	1049	3314	136	2569	2028	2965
C14:1 carnitine	565164	326475	794130	313036	340205	375388	592426	225227	375737	495285	217567	455110	452287	588261	374059	297716		28669	17167	24541	45669	11894	2025	1564	121	4176	2386	9088
C14:2 carnitine	1050258	633187	1353619	668376	576399	733847	903427	396802	748435	947221	433376	848344	712164	941321	675807	550972		15158	3071	4817	16530	829	709	201	92	846	101	4158
C16 carnitine	267760	135116	237117	164770	133378	142788	194178	99792	152079	188714	124320	203184	170197	197732	160248	124100	6179	44716	68828	41849	41389	34003	13625	32515	6759	26272	35623	39196
C16-OH carnitine	44159	21445	60008	25611	22176	29016	38335	12959	26379	27666	10008	24171	17775	17003	13003	13195	272	2337	5628	5290	5778	4362	33	24	203	978	18	1290
C18 carnitine	59957	42479	64983	51645	42045	42594	56162	36303	51498	63063	29759	49375	42384	52737	33846	27150	9972	35606	60737	35128	37992	30860	11252	19844	10187	23109	27042	26531
C18:1 carnitine	253759	161120	260076	159200	140328	152480	246205	104516	149604	167723	85263	130898	107567	144121	90369	69744	12285	93879	104990	118783	119244	102355	27785	36083	22243	41214	55671	58184
C18:1-OH carnitine	473596	254438	410550	243978	230784	353745	526010	153609	289862	359829	166182	469625	267107	293893	207641	194553	11527	60702	50409	66903	51254	45310	20486	13282	23616	41736	8864	43730
C18:2 carnitine	1270756	742899	1302874	619891	599050	694713	980369	388375	669763	649549	276721	485470	401761	571868	378502	296479	6616	69064	67561	88915	109537	73180	20387	19222	9370	18414	22776	36546
C20 carnitine	658	423	1032	851	601	425	181	254	196	156	292	742	912	433		150	717	1603	3455	2223	2739	1161	564	306	1405	1860	2552	1456
C20:4 carnitine	26597	15163	49283	13076	10068	21115	29031	10842	18225	20008	17025	46972	53393	83044	34537	19687		6859	8469	15659	24873	8741	1366	2324	166	2573		5568
carnosine	7318	11922	6307	9436	14265	5945	5591	7897	12296	7618	14120	49410	8495	39873	7473	11460	79225	18168	31993	19422	13015	18247	21029	12069	16835	24682	16706	15405
choline	19828795	16161440	28414713	19355175	21985999	18331425	20149646	11721045	17567719	19813971	9129952	15898253	11005736	13177236	11689785	9291102	2957815	5781347	3717949	3960985	5586755	3985031	3043497	2743604	1574804	3224664	3758881	4398495
citrulline	19917	18608	17211	23779	24784	20879	28097	13248	29674	31882	25556	30252	18951	20857	24299	13701	1705793	2530060	2635551	1218512	2313574	1070349	3434980	2536586	3312266	2231079	2449216	1837026
creatine	1050040	1365786	783651	801914	752721	954409	1090726	850690	921509	1220937	1507429	1748794	1115341	1343611	894509	1463075	442642	182361	325609	64267	348787	526974	245024	339757	121613	388451	191651	381939
creatinine	473822	814965	841861	384368	752043	776725	1153579	756299	979840	1425044	910143	1573109	1380437	816967	814899	1000871	2095809	318557	107116	81215	212499	1355465	42864	367418	14608	434067	29569	355333
cyclohexylamine	7753	11129	8367	8867	9688	6351	10201	13028	11199	9197	12229	9752	9815	11879	10364	10271	14516	11042	10332	11373	12126	10093	10562	10807	14954	11439	10574	13920
cytidine	34943086	42212212	39357126	51312811	54126559	33126470	26195382	37644760	33365036	41174556	160208202	182182384	98543151	185048130	106091534	151174549	97096578	59939942	39458314	82184871	60500263	72235938	39887646	68731617	55975668	92829495	72651121	62977802
cytosine	76142	89106	80544	105542	110041	69795	56922	76619	73744	88445	352140	413597	216034	426011	230060	338603	209477	122574	81422	161940	129403	159259	83637	145634	117168	198575	150799	134696
diacetylspermine	90102	100075	169752	103736	70529	194868	257198	124019	282887	330256	2885	5772	5865	5587	5950	3684	25895	50901	22072	38835	16708	24318	56808	23924	23879	23490	23332	53759
DMGV	31020895	27907737	44060994	19963340	23197732	25916622	32520421	14281680	22405393	31251001	14374419	19689247	26410334	19510280	20573758	12912476	22709852	4368282	2345021	3367444	5338625	13446591	4622359	5887802	3691682	7352590	4599308	8609829
ectoine	2903	3130	3582	2509	2675	3314	3967	1543	2745	3725	1623	2560	1612	1649	1561	1305	674018	311133	165850	5664	74371	8440	112467	52142	59984	8077	8071	7233
GABA	7203473	14978663	3770010	6539819	10088795	4233385	5812531	4761997	7747316	11766965	4331591	4298479	1862439	2356517	1565364	2789819	16285524	9805711	7335005	8822712	7819979	11328588	9208152	5972994	7502704	8670976	8258630	7606215
glucosamine	13737	9640	16222	9071	7835	10817	13737	5257	11506	12168	77149	130812	104815	144081	120882	76145	24520	11323	9733	6996	6969	18809	11426	11885	10781	9619	9078	11937
glutamate	298991	268275	467633	422387	305721	317278	596632	261942	421665	396421	180875	383136	252498	322114	263212	186413	1560456	788537	929150	765047	818272	1139392	825629	914445	1076451	747739	725846	711471
glutamine	436352	377186	560347	496447	488517	174638	287520	252426	439880	233921	425858	1111981	350933	568288	439784	351016	664581	637715	128324	384380	176271	104355	71414	90432	69246	86311	69116	79055
glycine	5344	8029	7206	8886	8534	3267	5743	3412	7684	6104	2618	5735	1896	1781	1566	1708	38356	10510	6577	6315	6485	18429	7709	8898	9626	7936	6951	6524
glycocholate	512142	329812	519635	307795	283588	440638	452813	197416	360605	441696	279107	475005	437628	419886	401293	365223	3701	110046	95643	95325	111312	40068	12730	9722	8746	23021	25921	71246
guanidinoacetic acid	1264	1373	214	652	2308	326	1097	1028	1905	1737	3377	3162	1452	851	659	1734	67627	8804	664	273	1623	33464	744	8262	152	5347	222	5112
guanidinosuccinic acid	14128	17366	17525	20773	23151	8873	11459	13784	16807	7382	3943	5183	4517	2681	5672	3831	21064	26816	14381	28776	21319	23751	18014	26939	19793	22575	19114	16451
guanosine	3267	2503	2025	1457	1836	884	3640	303	475	1381	724203	1402810	1025617	1542334	964622	926195	2036004	367187	415537	361190	353881	589395	345745	657492	540715	1377502	648280	591416
histamine	262263	90911	179814	169741	129199	112525	115494	105777	277785	238653	58416	99807	45542	84757	80155	39804	606806	590293	688556	630614	602723	607208	709323	453171	704852	545817	825435	640017
histidine	26135	16566	12913	26264	18697	17211	20056	10684	25223	17194	15982	52415	14487	45097	15765	13891	142837	37562	48139	46126	49572	55007	55230	50368	60312	40870	52673	44604
histidinol	12830	3373	6253	6654	4424	8256	9170	4834	15070	11831	12275	24794	3192	26442	3289	11608	2098	1458	3177	1542	2294	2052	2996	6722	3068	4393	6126	4038
homoarginine	53187	75788	100747	56612	51130	53823	36810	41854	207566	74920	15136	28055	14713	20000	19198	37493	89698	46927	29551	50107	10102	67823	6099	12718	8284	5563	15505	10162
homocitrulline	7630	10816	1576	7170	4636	13644	24340	5872	7622	9799	6847	10390	7912	9620	6840	4314	10810	5777	4460	3144	4242	7061	13501	8164	12993	9363	7876	4491
hydroxyproline	3560	4239	3897	4145	3289	2956	4608	2676	3408	4093	7417	6901	3066	3752	3974	5783	26038	8963	8962	6455	8301	16141	10322	12313	11428	9455	7955	8483
hypotaurine			21	41	55	18	16		95	190	42	135	73	81		148	2177	620	180	11	28	2210	494	1363	477	926	423	480
imidazole propionate	1876	1863	1469	1563	1669	1701	2097	1368	1781	2071	1127	859	652	610	699	735	1126070	207579	295852	173635	322413	629688	299865	460683	525441	663700	857825	312605
imidazoleacetic acid	7041	8755	4160	7527	9662	6357	6760	8170	10204	9062	6676	8867	4644	5169	4959	5886	50865	12253	4947	3435	10016	38775	8111	9587	7829	11867	4413	5769
indoleacetic acid	926	2630	3834	2343	2214	2393	3467	1695	1985	3363	179		222	152	183	265	5042	3031	4054	2197	3836	4717	3173	3808	4412	3376	4245	5322
indolin-2-one																	859	534	785	414	407	528	394	607	457	413	474	248
inosine	9919	6234	8510	5525	8444	3843	11921	3587	3454	5672	390456	740701	565324	801049	547048	507812	3758491	1080855	2297893	1305434	1749345	2540232	1780874	2445163	2154114	3245982	2133055	1690484
isoleucine	206571639	233026751	393867142	231078284	215369374	93476151	209859096	71460327	216423762	146480454	66711079	296696215	84689667	155765902	79145445	74636685	1211890902	747346871	354928046	484803754	418937231	823337888	512678519	557520128	454202334	550703552	482915027	401302033
kynurenic acid	29063	77794	93248	66201	84799	70189	91278	112980	95980	83051	47262	50834	35739	20444	15749	23274	80692	60156	65650	40467	62581	91580	55281	89907	12252	23898	58308	29877
L-alpha-glutamyl-L-lysine	61627	33918	32299	44805	31869	43335	55574	36052	44820	47219	11932	40533	27883	32156	19531	11289	19588	8755	23715	12155	13006	13641	14307	11436	15799	10529	10540	9054
leucine	365751697	375766105	661761756	410904303	371220979	139042450	268697604	146114898	554557880	295183529	113912339	548435996	134162149	272283133	134580032	118063278	1822895950	1215168346	644747345	771838378	819297218	1221608151	860326652	805685345	688880633	789172149	831803070	663717605
leu-gly	68972	44134	56320	38355	37269	51420	42598	27494	85102	51485	24762	78737	42794	85902	39580	28871	759395	332395	320545	232050	131285	284728	319704	121226	155896	237590	205268	168950
linoleoyl ethanolamide	1017081	560382	1044309	609084	639059	822205	968570	329162	690063	581485	119169	287749	159647	268057	222682	225443	137064	855165	556423	940319	942926	567911	241192	187174	90295	151107	156473	295917
lysine	974422	982263	892252	1075403	889242	708878	1202379	471952	1011917	895650	255610	733612	428385	594137	381968	246547	7469815	2123532	3120798	1595951	1389202	3172347	2900575	2817027	3517653	1811400	2113698	1504108
methionine	351919	317879	560126	346025	305011	182774	410531	111853	421447	339416	77510	301040	96462	187526	94693	78974	3175803	1328208	1143598	1029290	880471	2010521	1311309	1309107	1264849	1297305	1190390	863255
methionine sulfoxide	23249	40847	44814	23966	24555	9306	14649	9049	20275	21427	14498	42826	26970	28574	24438	16223	121040	71540	55525	46338	46268	85438	53017	61720	56929	57123	44207	44925
methylguanidine	134	250	270	173	176	160	184	190	241	267	145	256	299	210	177	246	721	281	181	326	442	650	229	242	482	580	349	517
methylimidazoleacetic acid	14536	16555	21755	13544	17883	14963	18465	16270	29791	34965	29077	49362	25889	32649	19944	28388	308433	164681	204009	109310	202903	229785	243355	177513	356505	441147	315581	348825
methylthioadenosine	2566	2898	799	680	867	472	5042	2375	3339	2790	51674	77255	68681	55090	58500	64840	4288	30682	108478	52583	22687	32964	14099	66040	42560	3146	3552	6709
myristoleic acid	3005	1936	3341	4855	3546	4605	2161	5385	4791	6043	4886	3627	3307	3871	3137	2685	3692	3076	1724	3763	1552	3860	2775	3517	2328	3734	3216	2134
N1-acetylspermidine	590712	551834	961375	549574	519542	797601	989784	553777	1076815	1353514	306917	623103	669169	569227	515411	470275	2612616	817724	495211	474054	660967	1676365	1108265	908107	1013501	1130394	823239	808068
N1-methyl-2-pyridone-5-carboxamide	44686	36528	29540	29794	28928	43326	36774	34345	34023	51687	34327	37759	29296	40207	32631	51671	34174	12896	4923	3675	8453	48023	4416	11834	2248	9280	4041	13126
N2,N2-dimethylguanosine	515	636	354	163	101	134	113	16	320	180	923495	1365336	955002	1271105	977587	916140	8188	752	379	168	1087	5554	368	2037	263	1175	89	1049
N4-acetylcytidine	3622	3744	3864	2486	2441	2601	2816	1421	2843	4137	7354	13511	10531	13973	9788	9952	28157	16020	14884	13543	16245	22168	15156	22498	23980	22480	17804	24348
N6-methyllysine	29327	22994	22883	23123	22742	20952	25230	12943	25349	32484	20796	50848	38523	57413	28125	18813	53974	28932	31560	27131	33420	26357	20783	18393	25992	21601	29528	21056
N6,N6-dimethyllysine	76150	45421	49868	52764	40388	46628	56993	23764	91307	71404	13574	53218	19245	49351	18190	14156	138507	63125	75311	48978	84213	93546	48533	45830	53067	51311	40634	30278
N6,N6,N6-trimethyllysine	1206363	812921	996219	842751	602612	903012	1221693	506831	1214874	1353143	321450	772144	364560	850299	434331	382945	1101424	448758	401983	426068	497705	732115	531113	452701	534094	462631	424507	304419
N6-acetyllysine	185597	205553	204872	149499	131596	153880	291476	95673	197298	196331	121027	262009	128062	206370	108055	107564	665546	281129	399428	282785	362570	524354	485294	434128	692503	411302	358094	270889
N-acetylalanine	2712	2695	3615	2363	2256	2535	2491	1706	2662	3778	854	1438	798	1233	890	1024	1123	701	550	355	305	579	728	620	683	739	695	454
N-acetylaspartic acid	322	513	1168	540	717	650	719	392	845	1219	67	95	99	23	64	18	2834	5741	2446	2267	7089	7339	9887	11281	11999	19279	31093	10623
N-acetylglutamine	5865	6965	16831	7633	8309	7979	7606	5737	11412	14586	1141	2195	1648	1634	1249	800	20854	4056	7050	2767	4692	10837	5105	8994	6536	8450	7490	7011
N-acetylhistamine	969650	929264	1583872	992907	876253	466141	557493	577595	1025256	1277456	2723	4429	3807	3070	3326	2592	1202934	1223746	1381187	1558614	1564605	1577269	2422766	1944252	2846346	1945905	2321962	2130389
N-acetylhistidine	6559	2963	6955	4910	5768	6469	8609	3833	6857	7584	4883	6139	4630	5989	4415	3816	102204	194615	164649	120169	188348	94220	226489	250397	221611	194102	213562	137806
N-acetylleucine	11159	17062	23674	11246	13245	11040	16593	9219	20800	21430	7897	8692	8160	6969	7855	5903	35386	26918	21245	20286	23777	30316	22972	18460	24760	31017	23160	30817
N-acetylornithine	2160	871	2856	1364	987	2844	2575	1039	1758	1946	1020	1543	653	1034	732	732	24806	19974	21222	14557	21878	16033	20665	22348	24758	55536	49094	12471
N-acetylputrescine	88565562	94556948	160806389	90351762	81323687	100101411	134815193	65944183	109904080	149222023	12213722	20486676	13865089	16463949	12093535	11489175	31750407	113492721	4081093	64906429	90456763	22295363	80139730	11002091	7899997	24296101	58749647	64416108
N-acetyltryptophan	47080	51294	74862	42445	38618	46075	63633	26360	48422	66276	16535	28987	22321	22712	17713	12891	42833	45902	41800	31310	41408	39118	30833	24589	30703	37132	43901	51386
N-alpha-acetylarginine	169924	157858	180775	146928	136879	174762	238488	143721	157260	183859	216155	311090	246938	269404	205542	216101	188859	62573	77941	67880	75779	152112	47121	82770	40747	59410	21520	38797
N-carbamoyletalanine	4125	5260	2438	3159	10466	3212	1574	4367	6069	7313	2231	4611	2314	2590	1822	2082	31289	16480	8317	10857	10673	41694	10749	40043	6921	18689	6647	17022
niacinamide	19328	17679	14693	9014	8011	12666	10818	26174	27325	16869	135599	132237	209890	154459	154998	110677	18491	15510	18149	25636	22349	24627	22738	15839	17027	26721	15617	15736
nicotinate	1168509	1708263	1316191	1416719	1659877	1136521	1870676	910414	1624567	1838498	25603	31835	21704	18563	18095	23883	6244557	2477039	4535150	2664412	2473728	5007366	4011537	3844904	4751664	5227098	3796509	3400325
N-lauroylglycine	6378	3613	8052	3743	5266	3577	2308	4251	6691	3551	5153	5333	3031	3595	4517	5325	2461	7431	2306	5573	3342	2154	5879	4171	2438	8592	3845	2032
N-methylproline	2110	1898	2149	1970	1858	1519	2014	1397	1411	2576	1260	1361	1073	1218	1107	1001	331305	168790	267041	101582	194135	218779	252346	221896	328244	274744	283333	309113
N-methylserotonin	6029	4762	4594	4234	4107	4309	4940	2864	6087	6475	694	1609	2874	2199	2635	1383	18091	10743	15090	12131	14943	13532	19675	13695	19493	18711	16444	18148
NMMA	26906	30319	26311	30243	27303	21062	28941	18232	34933	32000	9417	25592	10386	18825	8239	9466	27548	13799	19413	8253	18733	15113	10059	15725	18940	11605	15220	11945
nor-psi-tropine	7643	7215	11422	7047	6475	7809	12774	4999	7566	9655	1432	2005	2043	1900	1878	1422	7597	7520	2008	4415	7633	5056	5851	3652	2155	4879	5381	9405
O-methyladenosine	38				286					53	228	234	85	146	218	205	89352	9719	23028	22224	13470	68079	46326	70039	61903	116312	42621	64207
ornithine	6219	2897	3864	3914	2439	5225	5069	3022	4652	6948	1582	3948	1545	3059	2879	1409	62297	51677	47643	35925	83194	33100	67731	73123	99323	106569	131437	44646
pantothenate	1432644	1483020	2283546	1246909	1174123	1342500	2449058	747781	1719275	1876252	106404	196450	159312	183947	138678	94627	3661341	1280823	1446637	1371355	860427	3316795	1800300	1815634	2332139	2363392	1637777	2285289
pantothenol	56311	3790	17557	15819	20378	7153	2162	14039	236605	3453	10260	2484	9086	2849	4718	25768	2201	53226	1779	43009	2202	8328	13419	16106	5169	17440	17762	3046
phenylalanine	362671466	305726843	708492963	371092753	310002277	179789594	258600512	113390309	482125970	307551556	84235712	414498802	132056659	234174388	132772847	93834788	2322647641	1330087475	764570670	848594344	843302757	1533061828	938376316	742225297	745215348	828482641	733866409	606149319
phosphocholine	1156937	1174718	953815	753405	560064	911305	1932614	425938	499652	950160	115801	182206	158233	61748	196267	47394	1732020	18985401	14968521	5227580	14217677	1331986	14884399	9931096	3864614	4719864	14973270	34387686
pipecolic acid	66398	67790	71280	51060	48762	42881	77663	36646	67602	90155	36609	60555	43174	55321	46846	37500	216508	102977	124717	58841	123998	150921	123376	108285	117192	143555	118436	115612
piperine	748	716	1624	1107	669	1295	649	536	567	634	2095	630	687	649	424	484	959	856	2130	524	1675	435	910	4640	1318	1614	1804	4021
pro-gly	51551	21779	51621	42481	51331	27665	21553	15797	42794	36157	34849	70905	19550	48097	21806	21157	7282	3466	4329	2376	2655	4444	2793	2721	2907	3086	2807	1803
proline	7575148	10794292	4524888	7996273	8584929	4925340	7050538	6332085	10649206	13000881	3226812	2939282	530395	912194	496402	1776756	5086104	3062122	2057093	2104495	2386030	3741636	2307507	3045130	2888138	2802534	2509115	2465599
prolineetaine	50361	74276	45889	49911	67107	40296	40920	50222	94427	112497	22378	38688	25156	17411	25424	21008	390609	80596	28483	22417	124519	226015	34469	73793	25784	93772	30631	109345
pseudouridine	2004	2183	3704	2172	2134	2675	2599	1501	2303	3686	3650	7138	5288	6607	5470	4222	42175	16133	30058	20469	22473	36081	33132	26405	37339	31169	25221	21830
pterin	188	197	177	87	48	190	314	134	55	484	36		35	31	46		22416	5921	7050	11067	9632	21900	5149	5302	3071	7805	3274	7537
putrescine	21765053	13155025	14847128	12260207	9107851	18524934	19458262	8703919	17345249	17322825	4022210	7078628	4077535	7386965	6730228	3858424	5817706	67622420	3289049	35542038	71767775	4710112	45471332	3202354	3460651	10048168	40818329	33280595
pyridoxamine	62985	40619	69012	38876	41524	53653	201816	24227	43877	58227	26661	32351	20193	27545	21263	23062	456863	165767	77452	124988	90637	287252	111072	102961	118249	135055	76597	133024
pyridoxine	165977	217242	186735	189482	196258	160925	170969	97494	192064	230228	17532	36270	36158	24303	25880	16464	416789	226898	383790	122408	275663	307687	194151	266557	157871	398361	328038	374539
pyroglutamic acid	13788	18129	15036	14443	15829	10826	12982	8371	17224	21692	1752	3072	2168	2397	1918	1495	3739	1937	2293	2232	1842	3538	1986	2799	2741	3213	3019	2066
salsolinol	445912	402011	581913	375355	312043	302535	335399	205874	384260	528435	178868	314949	303658	336985	328358	235798	487169	551235	527931	520543	560492	500326	677523	549411	718264	626971	744585	786095
SDMA	36625340	27732313	32283351	28549658	20342229	23041419	31493402	14232407	32460720	38346788	9489328	21769611	11462570	24189726	13175225	10319589	55509083	32731583	53726331	28259867	29072846	36906753	37542142	37196071	35182141	34203071	34560794	30778270
serine	33076	33803	49196	39643	33894	15180	27946	13039	26459	22224	20430	58183	21726	30464	23557	16663	116737	68125	40151	46098	42107	73782	40537	47367	42089	40776	38412	41927
serotonin	5359	4354	6010	5068	5710	6425	8023	4523	7480	9325	3263	3831	2116	3453	2947	3910	11665	11673	13824	14038	21775	14971	12215	16301	16213	16781	15617	13259
S-methyl-L-cysteine-S-oxide	136784	125704	124128	113684	120587	129727	143121	90847	148584	124801	119121	165433	168521	178217	159249	130797	128613	204650	218716	221866	253493	187213	229700	207301	237062	194877	228197	252055
taurine	172150	176646	129318	97730	95682	127787	146195	63266	163537	182255	63444	122356	89974	78018	54178	83629	491098	378525	179338	63461	130671	909312	866859	818258	1203729	1087948	1072085	1274153
thiamine	3423751	2915461	5274925	2942805	2764107	3117358	4983546	1778911	2862192	5072690	1985227	4962561	3361749	4683415	2507768	2437548	8232160	7611822	7884887	5414009	6089536	7655078	6272372	3672784	5702201	4962102	5262742	5494811
threonine	59832	57233	107607	72157	58697	29918	60390	21747	44750	35249	141201	250265	103368	195986	178453	146091	225428	170516	89413	118972	98909	180740	102144	117047	115553	104131	95185	98003
trigonelline	33467	39473	32558	27981	40897	18519	21281	19448	44099	49573	22656	36494	20342	14053	14052	19021	636766	109972	13620	10158	23087	474748	22359	97358	6940	123781	17455	101025
trimethylamine-N-oxide	19		19				31				146	377	620	228	341	386	716	1806	149	153	1160	666	502	188		2872	751	11134
trimethylbenzene	2905	2454	4207	2449	3621	1981	1477	2896	6587	3445	3624	4342	1258	2104	2580	2527	3295	5713	3218	4517	5047	5713	7052	4018	2885	6868	4225	4310
tryptamine	3542	3214	4997	4092	6710	1455	2039	1636	3975	3345	932	1884	1108	1575	1577	1870	16932	8751	16209	6975	15284	11275	10659	15206	10302	15106	13114	10796
tryptophan	142461525	130593332	212280003	138839585	106222353	107098975	138953161	51820020	185414126	153537935	37664691	121743325	50679218	77987225	53233547	40104958	304659102	177253451	106801266	111777263	105987433	210410443	117272406	116226009	111304176	118845546	114748320	103506298
tyramine	33499	42236	37745	36529	55266	28862	41152	24667	43894	42483	12654	17796	11702	16282	14221	14328	258999	109049	136212	89334	130444	173632	121698	138252	141486	159260	126853	111270
tyrosine	81500194	68296687	140528042	76844919	62766915	45249545	65101421	27547419	112681748	75545312	23162691	86825724	31250527	51610505	32192410	23970375	535487071	311854122	194103804	209368941	185564899	344371013	239269558	170020272	186676344	191246691	183943817	140095205
stercobilin												200					84282	101023	143603	100431	97088	99028	108881	123515	229267	199932	242235	280360
urobilinogen	1855143	633328	1223373	2549458	1409596	3097862	1554188	1253100	2197398	2093443	119		148			87	151884	420587	183130	311706	102376	103877	370308	651722	219054	441097	711960	512261
urocanic acid	474536	311825	650103	447919	531018	260081	763160	124584	355543	203858	323629	382468	271723	258603	192491	275413	7646924	3062115	3718993	4120096	3409570	5783315	4315336	3757598	4230954	3890549	3443711	2682176
valine	153877587	194533824	270061268	193043119	181403188	72605451	134916420	75177995	203677202	123244335	63708469	232741847	71459684	130826296	78872561	67371632	1150284801	818560152	516047476	532825474	828634686	903110996	606007441	635135052	529829763	582167217	665930121	535870843
xanthine	33471	23712	47950	28100	25655	23798	80267	15591	19113	26702	17994	43348	35055	57550	38062	31753	641540	213290	220111	373072	236515	458094	350860	493379	577223	461431	370012	488768
xanthosine	6568	5349	6987	4242	3942	4180	7072	6561	4406	5843	17776	36355	29884	37186	33944	25252	259987	76043	119548	113295	87169	184775	184585	230506	356874	257049	180426	148587
LPC(16:1)	54049	24200	76986	42633	41299	46036	23747	21392	63099	65329	58657	176940	141591	147566	89608	72048	212	2491	7709	4555	11882	552	2196	1546	378	1572	4039	4559
LPC(16:0)	5385043	2939028	6330858	4716704	4162837	4733996	2617736	2121714	5530402	4656947	4024229	9568306	6965147	9194943	5640409	5085476	224421	933146	1528888	1126711	2174474	525281	655871	435002	474666	476489	933010	1154925
LPC(18:3)	309018	203082	452306	295713	290443	282645	134707	175484	363707	275764	307967	498373	306379	407511	243691	362256	4035	37091	54088	38356	84911	14504	18587	21754	12547	13363	35094	42600
LPC(18:2)	3194804	2134597	5268966	2863384	4155110	2808948	1234177	1558726	4540524	3384624	2217988	5836044	2942371	4664909	2855274	2257251	164955	388931	901560	460211	1074355	261170	382935	290111	248082	275229	477907	704620
LPC(18:1)	1673668	1023580	2064678	1578211	1526456	1823601	606608	758574	1905940	1504214	1162400	2909922	1394386	2677070	1384990	1249728	89925	301161	511517	427130	700469	170963	208572	123431	188690	182352	286236	401984
LPC(18:0)	972704	607870	837685	704267	533175	653786	417643	358963	621442	577253	1090429	2242177	1446265	2126043	1488047	1496344	19932	131009	263017	142610	553055	83239	74220	103576	54035	57771	96706	138004
LPC(20:5)	122044	90804	235059	119694	204594	120593	55912	91140	207390	131753	145841	217173	92806	174978	83528	133101	397	5451	11178	7972	17035	993	4540	2849	792	1427	5438	6835
LPC(20:4)	19103	7263	27021	11206	7629	21382	7125	9207	18867	22016	19592	52590	34707	48791	23444	20233	1212	676	1247	675	3894	200	52	204	25	6	20	161
LPC(20:1)	75553	41430	91390	61278	50046	65282	26823	26021	61052	54644	56780	126359	67338	124806	68120	59092	5881	34659	43285	43661	59460	17619	18675	11797	14312	14486	22906	33270
LPC(24:0)	3698	2658	1115	2006	1622	2210	2320	1481	2272	2074	1908	3813	5070	4053	4372	3564	1224	3358	6000	4893	6553	3660	3075	2729	1995	3072	2256	2020
LPC(P-16:0)/LPC(O-16:1)	138570	121732	172130	100946	73173	90551	49192	57002	82722	81165	108909	253458	181855	328631	210032	164439	336	23556	67366	42931	122696	18594	6963	11568	1510	3546	5338	9788
LPC(P-18:0)/LPC(O-18:1)_a	10249	6916	14806	8305	7896	9058	6539	3655	8409	7385	4682	14161	11030	12436	6403	6972		635	12730	635	7451	1297	129			335		641
LPC(P-18:0)/LPC(O-18:1)_b	19188	23950	21410	12095	10062	13550	8635	6962	12070	13686	6430	14628	15342	16645	15603	13356		458	25461	834	55839	3002	227	6645		154		1528
LPE(16:0)	455924	222705	467041	429567	287566	366775	189347	194570	465709	447963	201807	454774	259602	393267	220039	221737	38113	135462	193330	181786	302565	85862	85351	64804	75458	74895	166456	206530
LPE(18:2)	180824	130499	263241	156292	209596	197104	74179	144566	250702	270726	273164	622608	254607	479323	248052	235792	18030	62750	200288	81468	215953	30103	56211	37676	40847	39571	96144	122872
LPE(18:1)	90070	77186	99224	82392	68160	98732	54161	60131	97395	97880	110494	271571	142486	243163	121659	108388	9714	52647	107383	73090	142329	27816	35690	24363	34665	28549	66802	84023
LPE(18:0)	272212	264116	199010	259012	208787	209414	152259	139506	191883	219172	587081	1147758	842573	1040441	778586	718974	13989	45521	190925	52177	289463	55279	43594	94465	27276	31646	55344	74723
LPE(20:0)	50628	33261	46845	37530	29648	34251	16869	18315	37481	27966	39173	81927	56217	78681	50029	49095	378	7869	15719	10962	29283	4104	4333	2607	998	2292	5264	9394
PC(30:0)	12353	4720	10982	4890	4252	8703	7118	3638	4915	7794	7354	21976	20547	23294	15267	12904	1968	3723	36608	5702	10430	5202	2430	5453	274	2313	2111	1405
PC(32:2)	10872	7833	15992	5778	4828	6791	5099	5712	6543	14852	6725	19529	14903	20147	5339	6986	2873	6433	21149	3924	20763	5685	6105	8002	2538	6371	7753	7389
PC(34:3)	79127	58563	112401	48571	49384	57342	46259	47085	58444	96025	64398	141954	113307	140122	70442	79573	26936	69160	111405	40172	149776	45870	68698	74030	52616	57943	89929	94442
PC(36:2)	380138	342730	513416	212358	269612	257437	263016	215524	285002	453837	316128	922397	591957	900923	371731	335873	189458	344271	621059	239865	866278	264450	249462	311878	150158	252766	473170	450105
PC(P-34:2)/PC(O-34:3)	9218	10707	18228	1135	1343	7038	11731	6448	2838	15331	11126	22507	31005	46263	17011	8278		349	32441	3234	34158	3397	3515	11792		313		825
PC(P-36:4)/PC(O-36:5)	21529	27802	23852	6290	1864	20686	8949	8505	3885	11876	29127	54985	87550	135549	63221	21437	4548	7492	98131	24182	104251	25532	10162	46579	2950	5189	2838	9014
PE(34:2)	1058864	1198230	1026437	679865	821071	802681	1691986	745841	802168	1246889	52797	80753	44000	63677	27363	43842	71210	76304	88506	66665	143199	80978	59439	156768	113947	132203	178068	191469
PE(34:0)	4591	2010	4527	1238	230	2400	1346	1592	1617	916	913	4739	3752	6541	3081	1713	470	1154	9970	2825	5421	2268	1285	3074	418	604	530	1324
PE(36:4)	94094	109357	121681	61985	98116	57721	88693	80258	58040	108535	66852	117728	55337	83455	32884	62203	36822	64864	79956	36243	153686	46084	38483	67478	21105	46826	130700	86018
PE(36:2)	19812	20509	14756	8649	12359	18822	47163	20641	11499	24339	55653	59487	69981	77665	47968	43427	12225	13493	41001	9321	23264	15824	22248	45215	27125	20482	34394	26076
PE(38:4)	1946	5791	2172	1050	256	1902	5879	2299	769	3527	23065	25182	50313	52900	31853	17148		259	13470	754	2903	696	293	7235	1979	1525		1107
PE(P-34:2)/PE(O-34:3)	20442	14621	16579	5731	6060	16001	128241	12862	8757	18447	9054	11215	14996	15866	6776	7800	674	189	13513	987	5359	2011	4089	9551	5094	7973	5090	5028
PE(P-34:1)/PE(O-34:2)	42367	37670	36204	15401	14671	32608	115985	31534	20083	31576	47266	60892	86226	80242	56287	38736	26467	11522	76739	18871	32516	28191	32765	38410	33139	42063	41664	28490
PE(P-36:4)/PE(O-36:5)	14137	23874	16006	2838	5694	11841	24714	11971	4181	15099	40521	44070	68613	86158	46408	38961	8169	3724	61253	9641	30040	10727	10520	31830	8336	11827	5959	7229
PE(P-36:2)/PE(O-36:3)	10518	12836	9855	1808	2058	11117	23506	13279	2847	13414	18997	19974	28673	33816	17279	14741	8441	1663	32801	3949	11018	4608	6013	18072	4865	6300	3448	2831
PE(P-38:5)/PE(O-38:6)	6100	12328	3563	669	1638	5405	10025	3451	1947	8089	15077	20861	37077	45735	21074	12165	713	298	45413	5485	21125	4265	3797	16381	3019	1418	957	1575
PE(P-38:4)/PE(O-38:5)	10209	17048	9747	2623	3106	6859	19458	11476	2674	14022	22911	24236	37452	48262	24711	20053	2663	732	49207	4298	23986	5059	3689	25287	3464	6119	1209	2297
SM(d18:1/16:0)	44432	34400	48406	36263	33920	41387	43333	27897	36837	42598	54965	97396	66190	82153	74330	67655	36987	66552	145866	100986	145047	80277	38479	71858	43203	55489	77572	32273
sphingosine	392695242	377339339	443803537	380940716	321439612	363287486	429325131	239386334	327035192	363939564	43088305	56645036	32530728	53518007	34721931	51020576	51366509	79209402	65249587	125229525	98935266	47320204	77537421	70874859	46691463	52680692	123825543	37849785
phytosphingosine	940540	543860	1034263	738324	624302	651924	847828	559859	731257	793452	534205	851911	721540	966162	582242	903322	104201	247997	255112	316990	406072	153557	249578	308193	126429	170387	238051	140872
sphinganine	298530	217693	330689	286384	258045	258884	268754	171905	268345	230072	196700	311533	160639	302933	190031	291857	519212	556368	483688	1008222	852898	443355	582069	462382	514656	560396	960804	391073
Cer(d18:1/16:0)	64186	74528	85324	71188	66965	86874	82944	53575	72560	72565	74379	143738	128261	138900	114867	121122	84365	98319	208628	175133	214770	110581	109028	154029	126041	173417	191679	132065
Cer(d18:1/24:1)	784	120	1170	791	294	1356	773	397	803	186	919	1011	1810		1046	802	10015	18823	9863	29373	14607	9435	14409	18402	20160	21215	28094	15848
C34:1 DAG or TAG Na adduct	25416	22284	13264	12519	17906	41795	18808	15806	19284	38815	34492	34870	45874	53344	37702	30080	10335	7920	50241	17242	31380	15146	12972	24588	66507	14471	30218	39003
C34:1 DAG or TAG NH4 adduct	6597	6257	4090	3506	3986	4310	1402	2458	1564	4388	5376	3020	2609	4001	3159	2061	23441	3593	7912	7070	6111	8817	5891	11603	5299	9855	13101	7015
C34:2 DAG or TAG Na adduct	31814	27233	19935	16183	24144	116932	26438	30068	38320	53255	41123	30277	68128	60155	62231	53514	9904	7607	45929	14280	33603	22098	21372	34867	32450	14287	17457	35912
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Study_Compound_ID	MZ	RT	HMDB_ID
phenylalanine-d8	QI22656	174.13650000000001	6.86	internal standard
valine-d8	QI25599	126.13679999999999	7.56	internal standard
1-methyladenosine	QI26999	282.11959999999999	7.83	HMDB0003331
1-methylguanine	QI15978	166.07239999999999	5.41	HMDB0003282
1-methylguanosine	QI15470	298.11450000000002	5.23	HMDB0001563
1-methylhistamine	QI33603	126.10290000000001	9.84	HMDB0000898
1-methylnicotinamide	QI29511	137.07089999999999	8.3699999999999992	HMDB0000699
2-aminoisobutyric acid	TF1	104.07080000000001	7.77	HMDB0001906
2-deoxyadenosine	QI15751	252.10919999999999	5.33	HMDB0000101
2-deoxycytidine	TF2	228.09809999999999	6.35	HMDB0000014
3-methoxytyramine	QI20836	168.102	6.49	HMDB0000022
3-methylhistidine	QI3797	170.0925	10.07	HMDB0000479
3-methylxanthine	QI10702	167.0565	3.44	HMDB0001886
4-acetamidobutanoate	QI10829	146.0812	3.51	HMDB0003681
4-aminohippuric acid	TF3	195.07679999999999	2.42	HMDB0001867
4-guanidinobutanoic acid	QI24767	146.0924	7.38	HMDB0003464
4-pyridoxate	QI13144	184.0607	4.41	HMDB0000017
5-hydroxytryptophan	QI23200	221.09280000000001	6.99	HMDB0000472
5-methylcytidine	QI19042	258.10849999999999	6.17	HMDB0000982
5-methylcytosine	QI20519	126.0665	6.43	HMDB0002894
7-methylguanine	QI17678	166.07239999999999	5.88	HMDB0000897
acetylcholine	TF4	146.11750000000001	7.88	HMDB0000895
acetyl-galactosamine	QI16173	222.09739999999999	5.47	HMDB0000212
acisoga	QI16913	185.12870000000001	5.69	HMDB0061384
adenosine	QI15216	268.10399999999998	5.15	HMDB0000050
ADMA	TF5	203.15049999999999	9.9700000000000006	HMDB0001539
agmatine	QI32404	131.1293	9.36	HMDB0001432
ala-ala	QI28004	161.09209999999999	8.0399999999999991	HMDB0003459
alanine	QI27609	90.055099999999996	7.96	HMDB0000161
allantoin	QI11162	159.0513	3.72	HMDB0000462
allopurinol riboside	QI11817	269.08819999999997	3.97	HMDB0000481
alpha-glycerophosphocholine	QI4622	258.11009999999999	10.74	HMDB0000086
anserine	QI4620	241.12960000000001	10.74	HMDB0000194
anthranilic acid	QI3098	138.0549	1.92	HMDB0001123
arginine	QI32413	175.119	9.36	HMDB0000517
asparagine	QI28351	133.0609	8.11	HMDB0000168
aspartate	QI28298	134.04490000000001	8.1	HMDB0000191
atenolol	QI23250	267.17039999999997	7	HMDB0001924
betalanine	TF6	90.055099999999996	8.15	HMDB0000056
beta-guanidinopropionic acid	QI25891	132.07689999999999	7.61	HMDB0013222
betaine	QI31747	118.0865	9.1199999999999992	HMDB0000043
bilirubin	QI1686	585.27110000000005	1.73	HMDB0000054
biliverdin	QI6467	583.25559999999996	2.04	HMDB0001008
biopterin	QI15629	238.09360000000001	5.29	HMDB0000468
biotin	QI12136	245.09549999999999	4.08	HMDB0000030
butyrobetaine	QI31261	146.11750000000001	8.92	HMDB0039059
cadaverine	QI32910	103.12309999999999	9.5500000000000007	HMDB0002322
carnitine	QI31445	162.11250000000001	9	HMDB0000062
C2 carnitine	QI30998	204.1232	8.82	HMDB0000201
C3 carnitine	QI29691	218.1388	8.4600000000000009	HMDB0000824
C3-DC-CH3 carnitine	QI30675	262.12849999999997	8.6999999999999993	HMDB0013133
C4 carnitine	QI28369	232.15440000000001	8.11	HMDB0002013
C4-OH carnitine	QI31393	248.14930000000001	8.98	HMDB0013127
C5 carnitine	QI27149	246.17	7.87	HMDB0000688
C5-DC carnitine	QI29698	276.14409999999998	8.4600000000000009	HMDB0013130
C6 carnitine	QI26113	260.18560000000002	7.65	HMDB0000705
C7 carnitine	QI24355	274.2013	7.29	HMDB0013238
C8 carnitine	QI24979	288.21690000000001	7.44	HMDB0000791
C10 carnitine	QI24170	316.24810000000002	7.24	HMDB0000651
C10:2 carnitine	QI24719	312.21679999999998	7.37	HMDB0013325
C12 carnitine	QI23500	344.27940000000001	7.05	HMDB0002250
C12:1 carnitine	QI23635	342.26369999999997	7.09	HMDB0013326
C14 carnitine	QI22826	372.3107	6.9	HMDB0005066
C14:1 carnitine	QI22825	370.29500000000002	6.9	HMDB0002014
C14:2 carnitine	QI23089	368.27940000000001	6.96	HMDB0013331
C16 carnitine	QI22256	400.34210000000002	6.77	HMDB0000222
C16-OH carnitine	QI24124	416.33699999999999	7.22	HMDB0013337
C18 carnitine	QI21715	428.3734	6.66	HMDB0000848
C18:1 carnitine	QI21843	426.3578	6.69	HMDB0005065
C18:1-OH carnitine	QI23799	442.3528	7.14	HMDB0013339
C18:2 carnitine	QI22110	424.34219999999999	6.74	HMDB0006469
C20 carnitine	QI21295	456.40499999999997	6.57	HMDB0006460
C20:4 carnitine	QI21568	448.34230000000002	6.63	HMDB0006455
carnosine	QI32839	227.114	9.52	HMDB0000033
choline	QI29627	104.107	8.42	HMDB0000097
citrulline	QI29881	176.10300000000001	8.52	HMDB0000904
creatine	QI29748	132.07689999999999	8.48	HMDB0000064
creatinine	QI21492	114.0665	6.62	HMDB0000562
cyclohexylamine	QI21155	100.1122	6.55	HMDB0031404
cytidine	TF7	244.09289999999999	6.02	HMDB0000089
cytosine	QI18264	112.05070000000001	6.02	HMDB0000630
diacetylspermine	QI4506	287.2441	10.57	HMDB0002172
DMGV	TF8	202.11869999999999	8.0500000000000007	HMDB0240212
ectoine	QI31697	143.08150000000001	9.1	NA
GABA	TF9	104.07080000000001	7.68	HMDB0000112
glucosamine	QI26471	180.08670000000001	7.71	HMDB0001514
glutamate	QI26616	148.06039999999999	7.75	HMDB0000148
glutamine	QI28825	147.07640000000001	8.1999999999999993	HMDB0000641
glycine	QI28295	76.039400000000001	8.09	HMDB0000123
glycocholate	QI15504	466.31659999999999	5.24	HMDB0000138
guanidinoacetic acid	QI27917	118.06140000000001	8.02	HMDB0000128
guanidinosuccinic acid	QI24142	176.0659	7.23	HMDB0003157
guanosine	QI16032	284.09890000000001	5.42	HMDB0000133
histamine	QI32523	112.08710000000001	9.4	HMDB0000870
histidine	QI32726	156.07679999999999	9.48	HMDB0000177
histidinol	QI32024	142.0975	9.24	HMDB0003431
homoarginine	QI31598	189.13480000000001	9.06	HMDB0000670
homocitrulline	QI29622	190.11879999999999	8.41	HMDB0000679
hydroxyproline	QI28059	132.06569999999999	8.0500000000000007	HMDB0000725
hypotaurine	QI28583	110.02719999999999	8.16	HMDB0000965
imidazole propionate	QI25700	141.0658	7.58	HMDB0002271
imidazoleacetic acid	QI28919	127.0505	8.2200000000000006	HMDB0002024
indoleacetic acid	QI3617	176.07069999999999	1.99	HMDB0000197
indolin-2-one	QI2017	133.05240000000001	1.78	HMDB0061918
inosine	QI14848	269.08800000000002	5.03	HMDB0000195
isoleucine	TF10	132.102	7.22	HMDB0000172
kynurenic acid	QI15816	190.05	5.35	HMDB0000715
L-alpha-glutamyl-L-lysine	QI33746	276.15539999999999	9.91	HMDB0004207
leucine	TF11	132.10210000000001	7.09	HMDB0000687
leu-gly	QI25607	189.12350000000001	7.56	HMDB0028929
linoleoyl ethanolamide	QI6737	324.28960000000001	2.06	HMDB0012252
lysine	QI33058	147.11269999999999	9.6	HMDB0000182
methionine	QI23902	150.0583	7.17	HMDB0000696
methionine sulfoxide	QI30930	166.05330000000001	8.8000000000000007	HMDB0002005
methylguanidine	QI22875	74.071399999999997	6.91	HMDB0001522
methylimidazoleacetic acid	QI31485	141.0658	9.02	HMDB0002820
methylthioadenosine	QI13029	298.09679999999997	4.38	HMDB0001173
myristoleic acid	QI2292	227.20070000000001	1.81	HMDB0002000
N1-acetylspermidine	QI3748	188.17590000000001	10.039999999999999	HMDB0001276
N1-methyl-2-pyridone-5-carboxamide	QI13160	153.0659	4.42	HMDB0004193
N2,N2-dimethylguanosine	QI16218	312.13010000000003	5.48	HMDB0004824
N4-acetylcytidine	QI13175	286.10340000000002	4.42	HMDB0005923
N6-methyllysine	QI33532	161.1285	9.7899999999999991	HMDB0002038
N6,N6-dimethyllysine	QI4415	175.14420000000001	10.5	HMDB0013287
N6,N6,N6-trimethyllysine	QI4957	189.15989999999999	11.51	HMDB0001325
N6-acetyllysine	QI29886	189.12350000000001	8.52	HMDB0000206
N-acetylalanine	QI11688	132.06569999999999	3.93	HMDB0000766
N-acetylaspartic acid	QI13504	176.05549999999999	4.53	HMDB0000812
N-acetylglutamine	QI23825	189.0872	7.15	HMDB0006029
N-acetylhistamine	QI27072	154.09739999999999	7.85	HMDB0013253
N-acetylhistidine	QI29937	198.08519999999999	8.5299999999999994	HMDB0032055
N-acetylleucine	QI9625	174.11259999999999	2.83	HMDB0011756
N-acetylornithine	QI30514	175.1079	8.65	HMDB0003357
N-acetylputrescine	TF20	131.11799999999999	8.0399999999999991	HMDB0002064
N-acetyltryptophan	QI10001	247.1078	3.01	HMDB0013713
N-alpha-acetylarginine	QI29197	217.12960000000001	8.31	HMDB0004620
N-carbamoyletalanine	QI12585	133.0609	4.24	HMDB0000026
niacinamide	QI11454	123.0558	3.86	HMDB0001406
nicotinate	QI11255	124.03959999999999	3.77	HMDB0001488
N-lauroylglycine	QI8380	258.20639999999997	2.4500000000000002	HMDB0013272
N-methylproline	QI30842	130.0864	8.75	NA
N-methylserotonin	QI20993	191.1181	6.52	HMDB0004369
NMMA	QI33007	189.13470000000001	9.58	HMDB0029416
nor-psi-tropine	QI26224	128.10730000000001	7.67	HMDB0031667
O-methyladenosine	QI14040	282.11970000000002	4.78	HMDB0004326
ornithine	QI32761	133.09729999999999	9.49	HMDB0000214
pantothenate	QI10437	220.1181	3.27	HMDB0000210
pantothenol	QI12033	206.13900000000001	4.04	HMDB0004231
phenylalanine	TF13	166.08629999999999	6.84	HMDB0000159
phosphocholine	TF14	184.0736	12.86	HMDB0001565
pipecolic acid	QI28349	130.0865	8.11	HMDB0000070
piperine	QI6072	286.1438	2.0099999999999998	HMDB0029377
pro-gly	QI30444	173.09219999999999	8.6300000000000008	HMDB0011178
proline	QI29002	116.07080000000001	8.25	HMDB0000162
prolineetaine	QI32445	144.1019	9.3699999999999992	HMDB0004827
pseudouridine	QI12867	245.07689999999999	4.33	HMDB0000767
pterin	QI14385	164.05670000000001	4.88	HMDB0000802
putrescine	TF21	89.107399999999998	9.59	HMDB0001414
pyridoxamine	QI32270	169.09719999999999	9.32	HMDB0001431
pyridoxine	QI19820	170.0812	6.32	HMDB0000239
pyroglutamic acid	QI22353	130.05009999999999	6.8	HMDB0000267
salsolinol	QI22926	180.102	6.93	HMDB0005199
SDMA	TF15	203.15049999999999	9.86	HMDB0003334
serine	QI26964	106.05	7.83	HMDB0000187
serotonin	QI20393	177.10239999999999	6.41	HMDB0000259
S-methyl-L-cysteine-S-oxide	QI30796	152.0384	8.73	HMDB0029432
taurine	QI19441	126.0223	6.25	HMDB0000251
thiamine	QI33611	265.11169999999998	9.84	HMDB0000235
threonine	QI26644	120.066	7.76	HMDB0000167
trigonelline	QI31526	138.0549	9.0299999999999994	HMDB0000875
trimethylamine-N-oxide	QI29043	76.075800000000001	8.25	HMDB0000925
trimethylbenzene	QI3367	121.10169999999999	1.96	HMDB0013733
tryptamine	QI19487	161.10740000000001	6.26	HMDB0000303
tryptophan	TF17	205.09739999999999	6.64	HMDB0000929
tyramine	QI20524	138.09129999999999	6.43	HMDB0000306
tyrosine	TF18	182.0814	6.95	HMDB0000158
stercobilin	QI21634	595.34889999999996	6.64	HMDB0240259
urobilinogen	QI3603	591.31820000000005	1.98	HMDB0004158
urocanic acid	QI13836	139.05009999999999	4.67	HMDB0000301
valine	TF19	118.0865	7.53	HMDB0000883
xanthine	QI11582	153.04069999999999	3.9	HMDB0000292
xanthosine	QI13432	285.0829	4.5	HMDB0000299
LPC(16:1)	QI27551	494.32459999999998	7.95	HMDB0010383
LPC(16:0)	QI27229	496.34010000000001	7.89	HMDB0010382
LPC(18:3)	QI27283	518.32299999999998	7.9	HMDB0010387
LPC(18:2)	QI27197	520.34029999999996	7.88	HMDB0010386
LPC(18:1)	QI26961	522.35599999999999	7.82	HMDB0002815
LPC(18:0)	QI26723	524.37159999999994	7.76	HMDB0010384
LPC(20:5)	QI27199	542.32249999999999	7.88	HMDB0010397
LPC(20:4)	QI26423	544.34010000000001	7.69	HMDB0010395
LPC(20:1)	QI26461	550.38760000000002	7.7	HMDB0010391
LPC(24:0)	QI25072	608.46579999999994	7.46	HMDB0010405
LPC(P-16:0)/LPC(O-16:1)	QI26556	480.3451	7.72	HMDB0010407
LPC(P-18:0)/LPC(O-18:1)_a	QI27553	508.37670000000003	7.95	HMDB0013122
LPC(P-18:0)/LPC(O-18:1)_b	QI25880	508.3768	7.6	HMDB0013122
LPE(16:0)	QI20614	454.29300000000001	6.44	HMDB0011503
LPE(18:2)	QI20499	478.29309999999998	6.42	HMDB0011507
LPE(18:1)	QI20318	480.30880000000002	6.39	HMDB0011506
LPE(18:0)	QI20175	482.32440000000003	6.37	HMDB0011130
LPE(20:0)	QI27018	510.35599999999999	7.83	HMDB0011511
PC(30:0)	QI22473	706.53800000000001	6.81	HMDB0007869
PC(32:2)	QI22198	730.53830000000005	6.76	HMDB0007874
PC(34:3)	QI22008	756.55309999999997	6.72	HMDB0008006
PC(36:2)	QI21807	786.60090000000002	6.68	HMDB0008039
PC(P-34:2)/PC(O-34:3)	QI21769	742.57489999999996	6.67	HMDB0011211
PC(P-36:4)/PC(O-36:5)	QI21458	766.57389999999998	6.6	HMDB0011220
PE(34:2)	QI16819	716.52239999999995	5.65	HMDB0008928
PE(34:0)	QI22301	720.55399999999997	6.78	HMDB0008925
PE(36:4)	QI16734	740.52269999999999	5.62	HMDB0008937
PE(36:2)	QI16736	744.55430000000001	5.62	HMDB0008994
PE(38:4)	QI16490	768.55319999999995	5.55	HMDB0009003
PE(P-34:2)/PE(O-34:3)	QI16696	700.52729999999997	5.61	HMDB0011343
PE(P-34:1)/PE(O-34:2)	QI16608	702.54309999999998	5.59	HMDB0008952
PE(P-36:4)/PE(O-36:5)	QI16403	724.52750000000003	5.53	HMDB0011410
PE(P-36:2)/PE(O-36:3)	QI16543	728.55920000000003	5.57	HMDB0011441
PE(P-38:5)/PE(O-38:6)	QI16312	750.54250000000002	5.5	HMDB0011387
PE(P-38:4)/PE(O-38:5)	QI16313	752.55830000000003	5.5	HMDB0011386
SM(d18:1/16:0)	QI24501	703.57449999999994	7.32	HMDB0010169
sphingosine	TF16	300.28960000000001	5.88	HMDB0000252
phytosphingosine	QI18293	318.30009999999999	6.02	HMDB0004610
sphinganine	QI17892	302.30520000000001	5.93	HMDB0000269
Cer(d18:1/16:0)	QI3163	538.52009999999996	1.92	HMDB0004949
Cer(d18:1/24:1)	QI2787	648.62929999999994	1.88	HMDB0004953
C34:1 DAG or TAG Na adduct	QI1284	617.51419999999996	1.64	HMDB0007102
C34:1 DAG or TAG NH4 adduct	QI1283	612.55650000000003	1.64	HMDB0007102
C34:2 DAG or TAG Na adduct	QI1362	615.49829999999997	1.67	HMDB0007103
METABOLITES_END
#END