#METABOLOMICS WORKBENCH masataka_suzuki_20191217_215830 DATATRACK_ID:1875 STUDY_ID:ST001439 ANALYSIS_ID:AN002404 PROJECT_ID:PR000989
VERSION             	1
CREATED_ON             	August 4, 2020, 3:14 pm
#PROJECT
PR:PROJECT_TITLE                 	D-amino acids control IgA production
PR:PROJECT_SUMMARY               	Intestinal microbiota produces D-amino acids, which are bacteria-specific
PR:PROJECT_SUMMARY               	metabolites, for their growth and their communication. Host intestine release
PR:PROJECT_SUMMARY               	D-amino acid oxidase (DAO) to degrade bacterial D-amino acids that results in
PR:PROJECT_SUMMARY               	regulation of microbiota. However, it is not clarified whether bacterial D-amino
PR:PROJECT_SUMMARY               	acids affect host’s immunity. In the present study, we investigated the
PR:PROJECT_SUMMARY               	metabolites in intestinal contents of DAO null mice compared to wild type
PR:PROJECT_SUMMARY               	animals. We did not find any significant difference in metabolites when we did
PR:PROJECT_SUMMARY               	not distinguish chirality. However, we found that DAO null mice had much higher
PR:PROJECT_SUMMARY               	amount of D-alanine in the intestinal epithelium, suggesting that D-alanine are
PR:PROJECT_SUMMARY               	involved in activated immune response in DAO null mice.
PR:INSTITUTE                     	KEIO University School of Medicine
PR:DEPARTMENT                    	Pharmacology
PR:LAST_NAME                     	Suzuki
PR:FIRST_NAME                    	Masataka
PR:ADDRESS                       	35, Shinanomachi,, Shinjuku-ku, Tokyo, 160-8582, Japan
PR:EMAIL                         	masataka.s@keio.jp
PR:PHONE                         	+81-3-5363-3750
#STUDY
ST:STUDY_TITLE                   	Metabolites in contents of small intestine in wild type and DAOG181R/G181R mice
ST:STUDY_SUMMARY                 	To investigate if DAO regulates metabolites in intestinal lumen, we compared
ST:STUDY_SUMMARY                 	metabolites in contents of small intestine in wild type and DAOG181R/G181R mice.
ST:STUDY_SUMMARY                 	All mice have C57BL/6 background and 8 weeks of age.
ST:INSTITUTE                     	KEIO University School of Medicine
ST:DEPARTMENT                    	Pharmacology
ST:LAST_NAME                     	Suzuki
ST:FIRST_NAME                    	Masataka
ST:ADDRESS                       	35, Shinanomachi, Shinjuku-ku, Tokyo
ST:EMAIL                         	masataka.s@keio.jp
ST:PHONE                         	+81-3-5363-3750
#SUBJECT
SU:SUBJECT_TYPE                  	Bacteria
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:GENOTYPE_STRAIN               	C57BL/6
SU:AGE_OR_AGE_RANGE              	8 weeks of age
SU:GENDER                        	Male
#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           	-	CSI-wt1	Genotype:wild type	
SUBJECT_SAMPLE_FACTORS           	-	CSI-wt2	Genotype:wild type	
SUBJECT_SAMPLE_FACTORS           	-	CSI-wt3	Genotype:wild type	
SUBJECT_SAMPLE_FACTORS           	-	CSI-wt4	Genotype:wild type	
SUBJECT_SAMPLE_FACTORS           	-	CSI-wt5	Genotype:wild type	
SUBJECT_SAMPLE_FACTORS           	-	CSI-DAO1	Genotype:DAOG181R	
SUBJECT_SAMPLE_FACTORS           	-	CSI-DAO2	Genotype:DAOG181R	
SUBJECT_SAMPLE_FACTORS           	-	CSI-DAO3	Genotype:DAOG181R	
SUBJECT_SAMPLE_FACTORS           	-	CSI-DAO4	Genotype:DAOG181R	
SUBJECT_SAMPLE_FACTORS           	-	CSI-DAO5	Genotype:DAOG181R	
#COLLECTION
CO:COLLECTION_SUMMARY            	Mice were euthanized and collect half length of small intestine (ileum).
CO:COLLECTION_SUMMARY            	Contents of small intestine were mechanically squeezed by pipet tip into 1.5 mL
CO:COLLECTION_SUMMARY            	tube and then flash-frozen in liquid nitrogen.
CO:SAMPLE_TYPE                   	contents of small intestine
CO:STORAGE_CONDITIONS            	-80℃
#TREATMENT
TR:TREATMENT_SUMMARY             	Mice were generated by in vitro fertilization and transplantation to surrogate
TR:TREATMENT_SUMMARY             	mothers, and pups C-sectioned on E20 were fostered to CD-1 mother with
TR:TREATMENT_SUMMARY             	strain-selected microbiota in the animal facility of CIEA.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	For extracting ionic metabolites. approximately 20 mg of contents of small
SP:SAMPLEPREP_SUMMARY            	intestine were dissolved in H2O containing internal standards (H3304-1002, HMT,
SP:SAMPLEPREP_SUMMARY            	Japan) with ratio of 1:9. After centrifugation, the supernatant was the
SP:SAMPLEPREP_SUMMARY            	centrifugically filtered through a Milipore 5000-Da cutoff filter to remove
SP:SAMPLEPREP_SUMMARY            	macromolecules for subsequent analysis with CE-TOFMS. For extracting non-ionic
SP:SAMPLEPREP_SUMMARY            	metabolites, approximately 20 mg of contents of small intestine were dissolved
SP:SAMPLEPREP_SUMMARY            	in 1 mL of methanol containing internal standard (H3304-1002, HMT). After
SP:SAMPLEPREP_SUMMARY            	centrifugation, 1o uL of the supernatant was transferred into grass vials for
SP:SAMPLEPREP_SUMMARY            	evaporation under nitrogen gas and reconstituted with 200 uL of 50% isopropanol
SP:SAMPLEPREP_SUMMARY            	for subsequent analysis with LC-TOFMS.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	None (Direct infusion)
CH:INSTRUMENT_NAME               	none
CH:COLUMN_NAME                   	none
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Agilent 6230 TOF
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	UNSPECIFIED
MS:MS_COMMENTS                   	System control: Agilent G2201AA ChemStation software version B .03.01 Peaks were
MS:MS_COMMENTS                   	extracted using automatic integration software MasterHands to obtain peal
MS:MS_COMMENTS                   	information including m/z, peak area and retention time. Detected metabolites
MS:MS_COMMENTS                   	were plotted on metabolic pathway maps using VANTED software.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	 relative_area
MS_METABOLITE_DATA_START
Samples	CSI-wt1	CSI-wt2	CSI-wt3	CSI-wt4	CSI-wt5	CSI-DAO1	CSI-DAO2	CSI-DAO3	CSI-DAO4	CSI-DAO5
Factors	Genotype:wild type	Genotype:wild type	Genotype:wild type	Genotype:wild type	Genotype:wild type	Genotype:DAOG181R	Genotype:DAOG181R	Genotype:DAOG181R	Genotype:DAOG181R	Genotype:DAOG181R
1,2-Dipalmitoyl-glycero-3-phosphoethanolamine-1	0.0059	0.0026	0.0041	0.0041		0.0025	0.0150	0.0260	0.0068	0.0065
1,2-Dipalmitoyl-glycero-3-phosphoethanolamine-2	0.0065	0.0013	0.0045	0.0050	0.0017	0.0011			0.0035	0.0028
1,2-Dipalmitoyl-glycero-3-phosphoethanolamine-3	0.0091	0.0024	0.0054			0.0038	0.0290		0.0120	0.0063
1,2-Distearoyl-glycero-3-phosphocholine	0.0027	0.0019	0.0048	0.0015	0.0066	0.0036	0.0019	0.0020	0.0051	0.0053
1-Myristoyl-glycero-3-phosphocholine-1		0.0008	0.0020	0.0016		0.0018	0.0006			
1-Myristoyl-glycero-3-phosphocholine-2	0.0058	0.0047	0.0230	0.0180	0.0140	0.0210	0.0044	0.0027	0.0087	0.0065
1-Myristoyl-glycero-3-phosphocholine-3		0.0016	0.0024	0.0014		0.0024	0.0011			0.0005
1-Myristoyl-glycero-3-phosphoethanolamine	0.0049	0.0012	0.0015	0.0035			0.0031	0.0012	0.0010	0.0016
1-Oleoyl-glycero-3-phosphocholine-1	0.0200	0.0140	0.0630	0.0450	0.0340	0.0530	0.0130	0.0079	0.0210	0.0220
1-Oleoyl-glycero-3-phosphocholine-2	0.1900	0.1500	0.4600	0.3300	0.4800	0.5200	0.1000	0.0710	0.2300	0.2300
1-Palmitoyl-glycero-3-phosphocholine-1	0.0820	0.0830	0.1800	0.1100	0.1600	0.0720	0.0710	0.0430	0.0590	0.0570
1-Palmitoyl-glycero-3-phosphocholine-2	0.0550	0.0390	0.2200	0.1100	0.1100	0.1500	0.0430	0.0290	0.0540	0.0820
1-Palmitoyl-glycero-3-phosphoethanolamine-1 and/or LPE(16:0)-1	0.0052	0.0033	0.0035	0.0024	0.0034	0.0024	0.0032	0.0016	0.0023	0.0029
1-Palmitoyl-glycero-3-phosphoethanolamine-2 and/or LPE(16:0)-2	0.0440	0.0290	0.0610	0.0460	0.0570	0.0600	0.0230	0.0110	0.0320	0.0390
1-Stearoyl-glycero-3-phosphocholine-1 and/or 1-Hexadecyl-2-acetyl-glycero-3-phosphocholine	0.0360	0.0370	0.0540	0.0220	0.0640	0.0300	0.0310	0.0250	0.0260	0.0330
1-Stearoyl-glycero-3-phosphocholine-2	0.1500	0.1200	0.5200	0.2000	0.4400	0.4600	0.1200	0.1000	0.1700	0.3400
18-Hydroxycorticosterone	0.0007		0.0006	0.0012	0.0027	0.0015	0.0019		0.0013	
19-Hydroxyandrostenedione					0.0029					
19-Hydroxytestosterone-1	0.0006			0.0012	0.0023					0.0013
19-Hydroxytestosterone-2				0.0005	0.0015					
2-Arachidonoylglycerol	0.0150	0.0160	0.0220	0.0150	0.0420	0.0260	0.0040	0.0030	0.0330	0.0510
20α-Hydroxyprogesterone	0.0017	0.0020	0.0047	0.0039	0.0029	0.0042	0.0031			
5-Methoxyindoleacetic acid-1		0.0024				0.0010	0.0007		0.0011	
5-Methoxyindoleacetic acid-2	0.0017	0.0074	0.0041	0.0035	0.0043	0.0010	0.0009			
5-Methoxyindoleacetic acid-3		0.0014	0.0005	0.0010		0.0009				
5α-Cholestan-3-one-1	0.0018	0.0027	0.0035	0.0028	0.0037	0.0026	0.0030	0.0029	0.0013	0.0032
5α-Cholestan-3-one-2						0.0009	0.0041	0.0013	0.0003	
5α-Cholestan-3-one-3	0.0015	0.0016	0.0024	0.0026	0.0017	0.0016	0.0018	0.0018	0.0010	0.0040
7-Dehydrocholesterol-1 and/or Desmosterol			0.0024	0.0011	0.0021	0.0020	0.0010			0.0023
7-Dehydrocholesterol-2			0.0016	0.0010	0.0011	0.0009	0.0008	0.0013	0.0006	
AC(12:0)-1	0.0020	0.0014	0.0068	0.0028	0.0051	0.0044	0.0037	0.0022	0.0019	
AC(12:0)-2	0.0060	0.0076	0.0150	0.0100	0.0240	0.0130	0.0086	0.0140	0.0110	0.0170
AC(12:1)-1		0.0005	0.0032		0.0016	0.0008	0.0012			0.0010
AC(12:1)-2			0.0018		0.0018	0.0013	0.0013	0.0007	0.0008	
AC(13:1)	0.0094	0.0079	0.0600	0.0430	0.0460	0.0360	0.0290	0.0090	0.0081	0.0089
AC(14:0)	0.0080	0.0075	0.0320	0.0170	0.0320	0.0180	0.0240	0.0130	0.0087	0.0180
AC(14:1)-1	0.0016	0.0011	0.0078	0.0031	0.0081	0.0037	0.0049	0.0012	0.0013	0.0029
AC(14:1)-2	0.0024	0.0027	0.0170	0.0073	0.0140	0.0078	0.0110	0.0047	0.0028	0.0059
AC(14:1)-3	0.0005		0.0011	0.0007	0.0021	0.0011		0.0017	0.0014	0.0017
AC(14:2)	0.0013	0.0016	0.0032	0.0020	0.0043	0.0031	0.0025	0.0015	0.0013	0.0014
AC(15:0)-1	0.0015	0.0013	0.0042	0.0030	0.0028	0.0017	0.0029	0.0025	0.0010	0.0023
AC(15:0)-2	0.0054	0.0019	0.0140	0.0051	0.0090	0.0053	0.0170	0.0160	0.0036	0.0092
AC(16:1)	0.0170	0.0140	0.0410	0.0260	0.0420	0.0300	0.0300	0.0150	0.0110	0.0350
AC(16:2)	0.0025	0.0057	0.0170	0.0093	0.0200	0.0100	0.0120	0.0032	0.0030	0.0040
AC(17:0)			0.0019	0.0012		0.0011		0.0013		0.0021
AC(18:0)	0.0085	0.0061	0.0140	0.0080	0.0120	0.0073	0.0100	0.0066	0.0076	0.0110
AC(18:1)	0.0160	0.0140	0.0620	0.0370	0.0520	0.0450	0.0380	0.0200	0.0110	0.0450
AC(18:2)	0.0140	0.0200	0.0940	0.0570	0.0790	0.0710	0.0830	0.0220	0.0170	0.0270
AC(20:0)		0.0006	0.0013		0.0011		0.0005			0.0007
AC(20:1)	0.0023	0.0016	0.0080	0.0051	0.0049		0.0044	0.0023	0.0019	0.0059
AC(22:0)			0.0011	0.0007	0.0012	0.0009	0.0009	0.0007		0.0013
AEA(18:3)	0.0020	0.0025	0.0024	0.0045	0.0051	0.0140	0.0017	0.0014	0.0031	0.0020
AEA(20:5)	0.0020	0.0017	0.0022	0.0025	0.0023	0.0073	0.0033	0.0023	0.0030	0.0029
AEA(22:6)	0.0036		0.0037	0.0058	0.0048	0.0150	0.0042	0.0024	0.0048	0.0033
Astaxanthin	0.0009	0.0005	0.0014	0.0010	0.0016	0.0005	0.0008	0.0007	0.0008	
Baicalin			0.0003	0.0004	0.0004	0.0007	0.0002		0.0006	
Biotin							0.0010			
Campesterol	0.0310	0.0330	0.0450	0.0420	0.0440	0.0330	0.0310	0.0290	0.0230	0.0420
Cepharanthine		0.0004			0.0005	0.0007	0.0009	0.0025		
Cholesterol	0.0890	0.0840	0.1400	0.1100	0.1000	0.1000	0.1100	0.1000	0.0770	0.1600
Chrysoeriol		0.0004		0.0009	0.0019	0.0006				
Cortexolone, Corticosterone and/or 21-Deoxycortisol	0.0014	0.0018	0.0033	0.0039	0.0059	0.0010	0.0024		0.0017	0.0024
Cycloartenol-1	0.0300	0.0210	0.0620	0.0410	0.0390	0.0420	0.0540	0.0380	0.0250	0.0270
Cycloartenol-2 and/or Lanosterol-2	0.0110	0.0082	0.0160	0.0120	0.0130	0.0140	0.0130	0.0094	0.0067	0.0100
Dehydroisoandrosterone				0.0250					0.0110	0.0130
Diosgenin	0.0057									
Eleutheroside B		0.0007	0.0006		0.0011	0.0008	0.0005	0.0009		0.0010
Ergocalciferol-1			0.0084				0.0061			
Ergocalciferol-2	0.0071	0.0039	0.0069	0.0083	0.0100	0.0071	0.0076	0.0059	0.0050	0.0075
Estrone	0.0045	0.0074	0.0190	0.0170		0.0180			0.0120	
Ethyl arachidonate					0.0011	0.0019			0.0026	
Formononetin				0.0014	0.0019	0.0010			0.0005	
Glycitein	0.0015	0.0044	0.0052	0.0140	0.0240	0.0069	0.0011		0.0022	
Hecogenin-1		0.0021	0.0051	0.0032	0.0057	0.0022	0.0026	0.0020	0.0020	0.0037
Hecogenin-2			0.0012		0.0024			0.0009	0.0008	0.0013
Isoliquiritigenin		0.0010								
Kynurenic acid		0.0030								
Lactosylceramide(d18:1/24:1)-1	0.0025	0.0003	0.0020	0.0017	0.0011	0.0010	0.0013	0.0010	0.0008	0.0022
Lactosylceramide(d18:1/24:1)-2	0.0280	0.0096	0.0450	0.0380	0.0260	0.0170	0.0200	0.0290	0.0140	0.0320
Lanosterol-1	0.0019	0.0022	0.0057	0.0040	0.0018	0.0047	0.0031	0.0017	0.0026	0.0020
Linoleyl ethanolamide	0.0270	0.0210	0.0240	0.0580	0.0700	0.1600	0.0260	0.0120	0.0450	0.0190
Liquiritigenin-1				0.0018	0.0010	0.0008				
Liquiritigenin-2		0.0008	0.0041	0.0079	0.0084	0.0011	0.0017			
LPC(24:0)	0.0150	0.0100	0.0310	0.0250	0.0260	0.0210	0.0160	0.0094	0.0130	0.0170
LysoPAF(16:0)	0.0140	0.0052	0.0570	0.0430	0.0210	0.0240	0.0170	0.0093	0.0077	0.0230
N-Acetylsphingosine-1	0.0013	0.0016	0.0019	0.0029	0.0013	0.0033	0.0014	0.0019	0.0021	0.0028
N-Acetylsphingosine-2	0.0043	0.0024	0.0053	0.0038	0.0019	0.0017	0.0016		0.0011	0.0030
Oleoyl ethanolamide and/or AEA(18:1)	0.0200	0.0100	0.0160	0.0240	0.0220	0.0450	0.0160	0.0110	0.0140	0.0110
Ouabain	0.0012	0.0013	0.0030	0.0036	0.0030	0.0071	0.0049	0.0011	0.0008	0.0025
PAF(17:0)-1	0.0130	0.0140	0.0500	0.0180	0.0260	0.0440	0.0150	0.0140	0.0140	0.0330
PAF(17:0)-2	0.0027	0.0025	0.0076	0.0040	0.0040	0.0049	0.0035	0.0029	0.0025	0.0045
Palmitoylcarnitine	0.0250	0.0160	0.0590	0.0300	0.0480	0.0300	0.0430	0.0250	0.0150	0.0520
Palmitoylethanolamide	0.0170	0.0094	0.0130	0.0160	0.0170	0.0330	0.0110	0.0100	0.0099	
Phytosphingosine	0.1300	0.0510	0.6700	0.2700	0.4900	0.3700	0.2100	0.1100	0.0690	0.1600
Prostaglandin E1-1 and/or Prostaglandin D1-1	0.0740	0.1000	0.3500	0.2900	0.3600	0.3100	0.3600	0.2100	0.2000	0.2400
Prostaglandin E1-2 and/or Prostaglandin D1-2	0.0004				0.0011	0.0010		0.0029	0.0015	0.0022
Riboflavin	0.0032	0.0056	0.0110	0.0028	0.0018	0.0028	0.0030	0.0017	0.0011	0.0016
Saponarin-1		0.0003		0.0004		0.0008				
Saponarin-2					0.0002	0.0005			0.0003	
Saponarin-3		0.0003		0.0001		0.0006				
Sitosterol	0.0690	0.0640	0.0810	0.0850	0.0780	0.0670	0.0550	0.0570	0.0380	0.0670
Sphinganine	0.0300	0.0140	0.0640	0.0450	0.0510	0.0390	0.0450	0.0380	0.0310	0.0550
Sphinganine(d20:0)	0.0028		0.0057	0.0043	0.0025		0.0030	0.0014	0.0006	0.0034
Sphingomyelin(d18:1/16:0)-1	0.2400	0.2200	0.6400	0.2200	1.0000	0.2400	0.2700	0.3600	1.1000	1.5000
Sphingomyelin(d18:1/16:0)-2			0.0071		0.0052	0.0069		0.0051	0.0039	0.0073
Sphingomyelin(d18:1/18:0)-1	0.0130	0.0130	0.0220	0.0110	0.0260	0.0130	0.0120	0.0130	0.0280	0.0440
Sphingomyelin(d18:1/18:0)-2	0.0020				0.0031	0.0045				
Sphingosine	0.0180	0.0270	0.0850	0.0510	0.0910	0.0860	0.0570	0.0350	0.0250	0.0530
Sphingosine(d20:1)	0.0040	0.0012	0.0150	0.0120	0.0094	0.0087	0.0140	0.0083	0.0055	0.0140
Stearoyl ethanolamide	0.0110	0.0081	0.0078	0.0061	0.0057	0.0078	0.0053	0.0047	0.0030	0.0041
Stigmasterol-1	0.0081	0.0068	0.0086	0.0081	0.0074	0.0061	0.0063	0.0060	0.0048	0.0071
Stigmasterol-2	0.0097	0.0100	0.0150	0.0130	0.0120	0.0110	0.0088	0.0079	0.0045	0.0110
Testosterone-1			0.0031			0.0014	0.0029	0.0022	0.0020	
Testosterone-2	0.0007		0.0011	0.0012	0.0022					
Trilaurin	0.0018		0.0010		0.0250	0.0018	0.0012	0.0024		0.0025
α-Tocopherol	0.0460	0.0310	0.0490	0.0460	0.0380	0.0370	0.0490	0.0350	0.0270	0.0340
α-Tocopherol acetate	0.0990	0.0970	0.0980	0.1100	0.0510	0.0840	0.0670	0.0390	0.0620	0.0480
β-Estradiol-1 and/or 17α-Estradiol			0.0025	0.0017		0.0008	0.0021	0.0016	0.0019	0.0016
γ-Tocopherol	0.0130	0.0110	0.0120	0.0140	0.0069	0.0092	0.0140	0.0094	0.0049	0.0067
1,2-Dipalmitoyl-glycero-3-phosphoglycerol-1	0.0029	0.0031	0.0015	0.0014	0.0024	0.0023	0.0038	0.0067	0.0043	0.0020
1,2-Dipalmitoyl-glycero-3-phosphoglycerol-2	0.0026		0.0038	0.0037		0.0023	0.0035	0.0047	0.0011	0.0042
Apigenin 8-glucoside-1		0.0007	0.0004	0.0010	0.0003	0.0005	0.0004	0.0002	0.0003	
Apigenin 8-glucoside-2			0.0005				0.0003	0.0001		
Arachidic acid	0.0004	0.0003	0.0006	0.0007	0.0003	0.0007	0.0005	0.0004	0.0004	0.0013
Arachidonic acid	0.0160	0.0150	0.0410	0.0190	0.0300	0.0620	0.0210	0.0170	0.0170	0.0360
Asiatic acid-1					0.0005					
Asiatic acid-2	0.0003	0.0013	0.0002	0.0003	0.0008					
Asiatic acid-3		0.0003								
Baicalein-1	0.0130	0.0400	0.0054	0.0390	0.0230	0.0690	0.0071	0.0046	0.0160	0.0013
Baicalein-2	0.0004	0.0010	0.0005	0.0028	0.0043	0.0008	0.0003	0.0002	0.0005	
Behenic acid	0.0006	0.0005	0.0012	0.0009	0.0005	0.0008	0.0009	0.0005	0.0004	0.0012
Chenodeoxycholic acid	0.0045	0.0100	0.0330	0.0430	0.0320	0.0160	0.0140	0.0072	0.0095	0.0086
Cholesterol sulfate	0.0920	0.1000	0.1600	0.0970	0.1700	0.1400	0.1300	0.1600	0.1400	0.1900
Cholic acid	0.0570	0.0710	0.2800	0.2400	0.2700	0.2100	0.1600	0.1200	0.1400	0.1600
cis-11,14-Eicosadienoic acid	0.0006	0.0005	0.0009	0.0006	0.0006	0.0010	0.0006	0.0004	0.0005	0.0007
cis-11-Eicosenoic acid	0.0043	0.0039	0.0052	0.0073	0.0026	0.0067	0.0045	0.0030	0.0040	0.0093
cis-4,7,10,13,16,19-Docosahexaenoic acid	0.0140	0.0140	0.0300	0.0260	0.0230	0.0440	0.0180	0.0120	0.0190	0.0260
cis-5,8,11,14,17-Eicosapentaenoic acid	0.0041	0.0040	0.0089	0.0093	0.0067	0.0150	0.0047	0.0030	0.0050	0.0074
cis-8,11,14-Eicosatrienoic acid	0.0017	0.0015	0.0042	0.0022	0.0036	0.0046	0.0022	0.0015	0.0020	0.0030
Daidzein	0.0006	0.0028	0.0022	0.0120	0.0068	0.0072	0.0008	0.0003	0.0009	0.0003
Deoxycholic acid	0.0130	0.0320	0.1200	0.0930	0.1800	0.1200	0.0630	0.0047	0.0052	0.0110
Eriodictyol							0.0003			
Erucic acid	0.0022	0.0022	0.0031	0.0049	0.0013	0.0044	0.0027	0.0014	0.0020	0.0034
FA(14:3)-1	0.0002	0.0002	0.0003	0.0003	0.0003	0.0002	0.0003		0.0003	0.0003
FA(14:3)-2	0.0002			0.0003			0.0002		0.0002	0.0004
FA(15:0)	0.0011	0.0003	0.0008	0.0009	0.0002	0.0004	0.0015	0.0011	0.0005	0.0012
FA(16:2)			0.0002	0.0002		0.0003				
FA(17:1)	0.0002	0.0002	0.0004	0.0003	0.0002	0.0003	0.0002		0.0002	0.0003
FA(19:1)	0.0002				0.0002	0.0002			0.0002	0.0002
FA(20:3)	0.0002		0.0004	0.0002	0.0003	0.0003	0.0004	0.0002	0.0002	0.0003
FA(22:4)	0.0003	0.0004	0.0005	0.0003	0.0006	0.0005	0.0003	0.0002	0.0003	0.0004
FA(22:5)-1	0.0005	0.0006	0.0010	0.0009	0.0008	0.0015	0.0007	0.0004	0.0007	0.0010
FA(22:5)-2	0.0012	0.0010	0.0017	0.0018	0.0013	0.0025	0.0010	0.0008	0.0013	0.0015
FA(22:5)-3	0.0002		0.0003	0.0002	0.0002	0.0004	0.0005	0.0002	0.0003	0.0002
FA(24:0)	0.0011	0.0009	0.0023	0.0015	0.0012	0.0013	0.0020	0.0013	0.0010	0.0017
FA(24:5)	0.0002	0.0003	0.0001	0.0003	0.0003	0.0003	0.0002	0.0002	0.0002	0.0002
FA(25:0)	0.0002	0.0003	0.0004	0.0002	0.0002	0.0003	0.0004	0.0002	0.0001	0.0003
FA(25:3)	0.0025	0.0017	0.0029	0.0040	0.0014	0.0034	0.0028	0.0010	0.0015	0.0014
FA(26:0)	0.0006	0.0005	0.0011	0.0009	0.0005	0.0007	0.0009	0.0006	0.0006	0.0009
Galangin				0.0004					0.0003	
Genistein	0.0010	0.0042	0.0027	0.0180	0.0110	0.0110	0.0015	0.0006	0.0019	0.0005
Glycochenodeoxycholic acid	0.0002	0.0004	0.0007	0.0006	0.0008	0.0010	0.0005	0.0005	0.0005	
Glycocholic acid	0.0052	0.0210	0.0350	0.0180	0.0300	0.0820	0.0290	0.0140	0.0130	0.0094
Glycodeoxycholic acid		0.0004	0.0003		0.0008	0.0011				
Glycolithocholic acid					0.0002					
Glycoursodeoxycholic acid	0.0002	0.0005	0.0006		0.0008	0.0007				
Heneicosanoic acid, 19-Methylarachidic acid	0.0001	0.0001	0.0002	0.0002		0.0002	0.0002	0.0002	0.0001	0.0006
Heptadecanoic acid-1 and/or FA(17:0)-1	0.0004		0.0003	0.0002	0.0002	0.0003	0.0004			
Heptadecanoic acid-2 and/or FA(17:0)-2	0.0006	0.0005	0.0008	0.0006	0.0006	0.0009	0.0007	0.0008	0.0005	0.0008
Hyodeoxycholic acid	0.0036	0.0079	0.0320	0.0180	0.0400	0.0160	0.0250	0.0023	0.0039	0.0580
Kaempferol and/or Datiscetin	0.0001	0.0002		0.0003	0.0004	0.0002				
Linoleic acid	0.0470	0.0460	0.0670	0.0850	0.0490	0.1100	0.0440	0.0240	0.0440	0.0510
Linolenic acid	0.0024	0.0023	0.0028	0.0053	0.0021	0.0050	0.0022	0.0010	0.0025	0.0020
Lithocholic acid	0.0003	0.0003	0.0009	0.0005	0.0005	0.0004	0.0008	0.0003		0.0004
LPE(18:1)-1	0.0036	0.0040	0.0087	0.0043	0.0150	0.0096	0.0023	0.0013	0.0069	0.0055
LPE(18:1)-2			0.0010	0.0003	0.0014	0.0008			0.0004	0.0005
LPG(16:0)-1	0.0320	0.0210	0.0110	0.0130	0.0150	0.0170	0.0110	0.0055	0.0150	0.0053
LPG(16:0)-2	0.0025	0.0016	0.0045	0.0018	0.0018	0.0022	0.0010	0.0008	0.0012	0.0012
LPG(18:1)-1	0.0010	0.0012	0.0020	0.0021	0.0020	0.0056	0.0008	0.0008	0.0024	0.0009
LPG(18:1)-2	0.0091	0.0130	0.0041	0.0044	0.0028	0.0038	0.0033	0.0013	0.0038	0.0014
LPS(18:0)	0.0090	0.0170	0.0440	0.0120	0.0350	0.0370	0.0100	0.0067	0.0140	0.0130
Luteolin									0.0004	
Luteolin 7-glucoside-1						0.0003				
Luteolin 7-glucoside-2			0.0011	0.0004	0.0012	0.0017	0.0018	0.0006	0.0014	
Luteolin 7-glucoside-3			0.0014	0.0002	0.0009	0.0018	0.0024	0.0006	0.0010	
Myristic acid	0.0002	0.0003	0.0005	0.0004	0.0003	0.0004	0.0003	0.0003	0.0003	0.0006
Naringenin-1				0.0003						
Naringenin-2	0.0001		0.0003	0.0003	0.0005	0.0002				
Naringenin-3	0.0003		0.0023	0.0015	0.0120	0.0018	0.0020	0.0004	0.0005	
Naringenin-4					0.0034			0.0002	0.0003	
Nervonic acid-1	0.0013	0.0012	0.0023	0.0023	0.0011	0.0021	0.0025	0.0010	0.0010	0.0020
Nervonic acid-2							0.0002			
Oleic acid	0.0240	0.0220	0.0280	0.0360	0.0180	0.0390	0.0210	0.0130	0.0210	0.0220
Palmitic acid	0.0130	0.0120	0.0180	0.0210	0.0110	0.0240	0.0180	0.0120	0.0110	0.0200
Palmitoleic acid	0.0010	0.0009	0.0016	0.0016	0.0010	0.0018	0.0012	0.0011	0.0014	0.0019
Pentadecanoic acid	0.0004	0.0003	0.0005	0.0003	0.0003	0.0004	0.0004	0.0005	0.0003	0.0006
Ricinoleic acid	0.0860	0.0680	0.3200	0.2900	0.1200	0.2300	0.2000	0.0530	0.0980	0.0860
Stearic acid	0.0100	0.0100	0.0150	0.0120	0.0140	0.0200	0.0110	0.0110	0.0100	0.0180
Stearidonic acid	0.0002	0.0002	0.0003	0.0004		0.0003	0.0002		0.0002	0.0002
Taurochenodeoxycholic acid	0.0130	0.1300	0.1400	0.1000	0.1800	0.1700	0.0470	0.0160	0.0550	0.0022
Taurocholic acid	0.0250	0.3200	0.2000	0.1400	0.2400	0.4700	0.1200	0.0500	0.0640	0.0150
Taurodeoxycholic acid	0.0016	0.1300	0.0220	0.0120	0.1300	0.1500	0.0076			
Taurolithocholic acid		0.0030	0.0039	0.0013	0.0051	0.0037	0.0011			
Taurolithocholic acid 3-sulfate		0.0005	0.0005	0.0008	0.0005	0.0007				
Tauroursodeoxycholic acid	0.0042	0.1800	0.0510	0.0220	0.1600	0.1500	0.0200	0.0019	0.0019	0.0029
Tricosanoic acid	0.0003	0.0004	0.0005	0.0004	0.0003	0.0004	0.0006	0.0003	0.0002	0.0003
Ursodeoxycholic acid	0.0024	0.0110	0.0057	0.0150	0.0190	0.0270	0.0085	0.0006	0.0011	0.0011
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	PubChem ID	quantitated m/z	retention time
1,2-Dipalmitoyl-glycero-3-phosphoethanolamine-1	445468	692.535	16.44
1,2-Dipalmitoyl-glycero-3-phosphoethanolamine-2	445468	692.524	16.52
1,2-Dipalmitoyl-glycero-3-phosphoethanolamine-3	445468	692.532	16.39
1,2-Distearoyl-glycero-3-phosphocholine	94190	790.632	17.06
1-Myristoyl-glycero-3-phosphocholine-1	460604	468.315	12.06
1-Myristoyl-glycero-3-phosphocholine-2	460604	468.313	12.23
1-Myristoyl-glycero-3-phosphocholine-3	460604	468.316	11.83
1-Myristoyl-glycero-3-phosphoethanolamine	9547070	426.265	12.33
1-Oleoyl-glycero-3-phosphocholine-1	5280634	522.361	13.05
1-Oleoyl-glycero-3-phosphocholine-2	5280634	522.362	13.19
1-Palmitoyl-glycero-3-phosphocholine-1	460602	496.345	12.88
1-Palmitoyl-glycero-3-phosphocholine-2		498.351	13.03
1-Palmitoyl-glycero-3-phosphoethanolamine-1 and/or LPE(16:0)-1		454.297	13.02
1-Palmitoyl-glycero-3-phosphoethanolamine-2 and/or LPE(16:0)-2		454.297	13.15
1-Stearoyl-glycero-3-phosphocholine-1 and/or 1-Hexadecyl-2-acetyl-glycero-3-phosphocholine		524.376	13.63
1-Stearoyl-glycero-3-phosphocholine-2		525.381	13.77
18-Hydroxycorticosterone	11222	363.218	8.11
19-Hydroxyandrostenedione	252379	303.201	8.32
19-Hydroxytestosterone-1	150968	305.207	8.13
19-Hydroxytestosterone-2	150968	305.212	8.4
2-Arachidonoylglycerol	5282280	379.288	13.51
20α-Hydroxyprogesterone	8956	317.251	10.91
5-Methoxyindoleacetic acid-1	18986	206.084	6.78
5-Methoxyindoleacetic acid-2	18986	206.084	7.27
5-Methoxyindoleacetic acid-3	18986	206.084	7.04
5α-Cholestan-3-one-1	92128	387.366	16.28
5α-Cholestan-3-one-2	92128	387.368	16.19
5α-Cholestan-3-one-3	92128	387.369	16.09
7-Dehydrocholesterol-1 and/or Desmosterol		367.333	15.86
7-Dehydrocholesterol-2	439423	367.339	16.11
AC(12:0)-1	0	344.285	9.96
AC(12:0)-2	0	344.284	9.72
AC(12:1)-1	0	342.268	9.56
AC(12:1)-2	0	342.27	9.46
AC(13:1)	0	356.271	9.73
AC(14:0)	0	372.313	10.76
AC(14:1)-1	0	370.299	10.25
AC(14:1)-2	0	370.299	10.33
AC(14:1)-3	0	370.301	10.17
AC(14:2)	0	368.282	9.86
AC(15:0)-1	0	386.329	11.15
AC(15:0)-2	0	386.331	11.01
AC(16:1)	0	398.331	11.01
AC(16:2)	0	396.314	10.56
AC(17:0)	0	414.357	11.89
AC(18:0)	0	428.378	12.23
AC(18:1)	0	426.362	11.69
AC(18:2)	0	424.348	11.23
AC(20:0)	0	456.41	12.91
AC(20:1)	0	454.391	12.34
AC(22:0)	0	484.44	13.57
AEA(18:3)	0	322.275	12.87
AEA(20:5)	0	346.282	12.9
AEA(22:6)	0	372.296	13.27
Astaxanthin	5281224	597.399	14.01
Baicalin	64982	447.097	8.11
Biotin	171548	245.098	5.83
Campesterol	173183	383.371	16.26
Cepharanthine	10206	304.146	6.02
Cholesterol	5997	369.356	16.11
Chrysoeriol	5280666	301.066	9.08
Cortexolone, Corticosterone and/or 21-Deoxycortisol		347.224	9.07
Cycloartenol-1	92110	409.388	16.59
Cycloartenol-2 and/or Lanosterol-2		409.383	16.37
Dehydroisoandrosterone	5881	271.211	10.02
Diosgenin	99474	415.322	14.1
Eleutheroside B	5316860	390.179	5.73
Ergocalciferol-1	5280793	397.34	15.6
Ergocalciferol-2	5280793	397.344	15.85
Estrone	5870	271.171	10.04
Ethyl arachidonate	5367369	333.286	15.04
Formononetin	5280378	269.082	9.48
Glycitein	5317750	285.08	8.21
Hecogenin-1	91453	431.317	12.11
Hecogenin-2	91453	431.321	12.61
Isoliquiritigenin	638278	257.085	9.26
Kynurenic acid	3845	190.053	5.98
Lactosylceramide(d18:1/24:1)-1	0	972.735	16.92
Lactosylceramide(d18:1/24:1)-2	0	972.74	17.05
Lanosterol-1	246983	409.393	15.98
Linoleyl ethanolamide	5283446	324.293	13.31
Liquiritigenin-1	114829	257.075	8.26
Liquiritigenin-2	114829	257.083	8.01
LPC(24:0)	24779481	608.471	15.61
LysoPAF(16:0)	0	482.363	13.34
N-Acetylsphingosine-1	5497136	342.304	13.38
N-Acetylsphingosine-2	5497136	342.306	13.57
Oleoyl ethanolamide and/or AEA(18:1)		326.309	13.81
Ouabain	439501	585.298	6.03
PAF(17:0)-1	0	538.392	14.13
PAF(17:0)-2	0	538.393	14.01
Palmitoylcarnitine	11953816	400.346	11.52
Palmitoylethanolamide	4671	300.293	13.64
Phytosphingosine	122121	318.305	10.92
Prostaglandin E1-1 and/or Prostaglandin D1-1		372.267	10.03
Prostaglandin E1-2 and/or Prostaglandin D1-2		372.267	9.81
Riboflavin	493570	377.148	6.04
Saponarin-1	441381	595.169	6.6
Saponarin-2	441381	595.163	6.82
Saponarin-3	441381	595.177	6.36
Sitosterol	222284	397.387	16.42
Sphinganine	91486	302.309	11.19
Sphinganine(d20:0)	0	330.334	11.89
Sphingomyelin(d18:1/16:0)-1	5283590	703.582	16.03
Sphingomyelin(d18:1/16:0)-2	5283590	703.576	16.27
Sphingomyelin(d18:1/18:0)-1	5283588	731.604	16.42
Sphingomyelin(d18:1/18:0)-2	5283588	731.592	16.28
Sphingosine	5280335	300.294	11.01
Sphingosine(d20:1)	0	328.324	11.72
Stearoyl ethanolamide	27902	328.324	14.39
Stigmasterol-1	5280794	395.371	16.28
Stigmasterol-2	5280794	395.372	16.1
Testosterone-1	6013	289.215	10.27
Testosterone-2	6013	289.223	9.94
Trilaurin	10851	656.594	17.57
α-Tocopherol	14985	431.39	16.31
α-Tocopherol acetate	86472	490.431	16.55
β-Estradiol-1 and/or 17α-Estradiol		273.19	10.31
γ-Tocopherol	92729	417.375	16.12
1,2-Dipalmitoyl-glycero-3-phosphoglycerol-1	446440	721.504	18.06
1,2-Dipalmitoyl-glycero-3-phosphoglycerol-2	446440	721.513	17.88
Apigenin 8-glucoside-1	5280441	431.101	7.07
Apigenin 8-glucoside-2	5280441	431.102	6.62
Arachidic acid	10467	311.298	15.79
Arachidonic acid	444899	303.236	14.13
Asiatic acid-1	119034	487.341	11.65
Asiatic acid-2	119034	487.35	11.25
Asiatic acid-3	119034	487.354	11.77
Baicalein-1	5281605	269.049	9.49
Baicalein-2	5281605	269.05	9.26
Behenic acid	8215	339.33	16.26
Chenodeoxycholic acid	10133	391.289	11.82
Cholesterol sulfate	65076	465.309	16.88
Cholic acid	221493	409.292	10.92
cis-11,14-Eicosadienoic acid	6439848	307.268	14.83
cis-11-Eicosenoic acid	5282768	309.283	15.29
cis-4,7,10,13,16,19-Docosahexaenoic acid	445580	327.237	14.03
cis-5,8,11,14,17-Eicosapentaenoic acid	446284	301.221	13.71
cis-8,11,14-Eicosatrienoic acid	5280581	305.252	14.42
Daidzein	5281708	253.053	8.26
Deoxycholic acid	222528	391.29	11.96
Eriodictyol	440735	287.056	7.97
Erucic acid	5281116	337.315	15.81
FA(14:3)-1	0	221.158	12.51
FA(14:3)-2	0	221.157	12.38
FA(15:0)	0	241.22	14.07
FA(16:2)	0	251.203	13.52
FA(17:1)	0	267.232	14.34
FA(19:1)	0	295.263	14.99
FA(20:3)	0	305.252	14.59
FA(22:4)	0	331.267	14.64
FA(22:5)-1	0	329.244	14.03
FA(22:5)-2	0	329.253	14.25
FA(22:5)-3	0	329.252	14.43
FA(24:0)	0	367.361	16.68
FA(24:5)	0	357.281	14.81
FA(25:0)	0	381.377	16.88
FA(25:3)	0	375.329	15.7
FA(26:0)	0	395.392	17.09
Galangin	5281616	269.046	10.29
Genistein	5280961	269.049	8.93
Glycochenodeoxycholic acid	12544	448.309	11.05
Glycocholic acid	10140	464.306	10.26
Glycodeoxycholic acid	3035026	448.309	11.3
Glycolithocholic acid	115245	432.313	11.97
Glycoursodeoxycholic acid	12310288	448.306	10.17
Heneicosanoic acid, 19-Methylarachidic acid		325.311	16.04
Heptadecanoic acid-1 and/or FA(17:0)-1		269.249	14.8
Heptadecanoic acid-2 and/or FA(17:0)-2		269.25	14.92
Hyodeoxycholic acid	5283820	391.289	11.05
Kaempferol and/or Datiscetin		285.042	9.27
Linoleic acid	5280450	279.237	14.19
Linolenic acid	5280934	277.22	13.75
Lithocholic acid	9903	375.294	12.76
LPE(18:1)-1	0	478.297	13.31
LPE(18:1)-2	0	478.297	13.18
LPG(16:0)-1	0	483.277	15.2
LPG(16:0)-2	0	483.276	15.07
LPG(18:1)-1	0	509.292	15.21
LPG(18:1)-2	0	509.291	15.32
LPS(18:0)	0	524.301	15.51
Luteolin	5280445	285.045	8.71
Luteolin 7-glucoside-1	5280637	447.087	7.23
Luteolin 7-glucoside-2	5280637	447.097	7.57
Luteolin 7-glucoside-3	5280637	447.097	7.09
Myristic acid	11005	227.205	13.82
Naringenin-1	439246	271.055	8.91
Naringenin-2	439246	271.063	8.82
Naringenin-3	439246	271.065	8.53
Naringenin-4	439246	271.067	9.18
Nervonic acid-1	5281120	365.346	16.24
Nervonic acid-2	5281120	365.347	16.51
Oleic acid	445639	281.252	14.68
Palmitic acid	985	255.236	14.57
Palmitoleic acid	445638	253.22	13.97
Pentadecanoic acid	13849	241.22	14.21
Ricinoleic acid	643684	297.248	12.48
Stearic acid	5281	283.268	15.23
Stearidonic acid	5312508	275.204	13.37
Taurochenodeoxycholic acid	387316	498.294	12.36
Taurocholic acid	46783527	516.291	11.49
Taurodeoxycholic acid	92042745	498.294	12.68
Taurolithocholic acid	439763	482.297	13.34
Taurolithocholic acid 3-sulfate	440071	562.262	14.61
Tauroursodeoxycholic acid	12443252	498.293	11.33
Tricosanoic acid	17085	353.345	16.47
Ursodeoxycholic acid	31401	391.288	10.9
METABOLITES_END
#END