#METABOLOMICS WORKBENCH syfoods_20240218_192109 DATATRACK_ID:4658 STUDY_ID:ST003100 ANALYSIS_ID:AN005071 PROJECT_ID:PR001923
VERSION                          	1
CREATED_ON                       	07-06-2024
#PROJECT
PR:PROJECT_TITLE                 	Lactiplantibacillus plantarum intervention on gestational health of gestational
PR:PROJECT_TITLE                 	fecal microbiome transplant germ-free mice
PR:PROJECT_SUMMARY               	The study aims to investigate whether administration of probiotic L. plantarum
PR:PROJECT_SUMMARY               	could influence comprehensive gestational health by using germ-free mice, and
PR:PROJECT_SUMMARY               	characterizing its influence on relationships between the gut microbiome
PR:PROJECT_SUMMARY               	composition and metabolism.
PR:INSTITUTE                     	Beijing Sanyuan Foods Co. Ltd
PR:LAST_NAME                     	Lijun
PR:FIRST_NAME                    	Chen
PR:ADDRESS                       	8th yingchang street, yinghai distric
PR:EMAIL                         	chenlijun@sanyuan.com.cn
PR:PHONE                         	01056306594
PR:DOI                           	http://dx.doi.org/10.21228/M85149
#STUDY
ST:STUDY_TITLE                   	Lactiplantibacillus plantarum intervention on fecal bile acids of gestational
ST:STUDY_TITLE                   	fecal microbiome transplant germ-free mice
ST:STUDY_SUMMARY                 	The study aims to investigate whether administration of probiotic L. plantarum
ST:STUDY_SUMMARY                 	could influence profiling of fecal bile acids of germ-free mice. L. plantarum
ST:STUDY_SUMMARY                 	during gestation of humanized GF mice showed that α-MCA, UCA, ACA, β-UDCA, and
ST:STUDY_SUMMARY                 	isoLCA were significantly increased. Other bile acids showed no significant
ST:STUDY_SUMMARY                 	difference.
ST:INSTITUTE                     	Beijing Sanyuan Foods Co. Ltd
ST:LAST_NAME                     	Lijun
ST:FIRST_NAME                    	Chen
ST:ADDRESS                       	8th yingchang street, yinghai district
ST:EMAIL                         	chenlijun@sanyuan.com.cn
ST:PHONE                         	01056306594
ST:SUBMIT_DATE                   	2024-02-18
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:GENDER                        	Female
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	185S0	Sample source:fecal | Factor:control	RAW_FILE_NAME=Wangyaru-P220801181.mzML
SUBJECT_SAMPLE_FACTORS           	-	185S1	Sample source:fecal | Factor:control	RAW_FILE_NAME=Wangyaru-P220801203.mzML
SUBJECT_SAMPLE_FACTORS           	-	185S14	Sample source:fecal | Factor:control	RAW_FILE_NAME=Wangyaru-P220801247.mzML
SUBJECT_SAMPLE_FACTORS           	-	185S18	Sample source:fecal | Factor:control	RAW_FILE_NAME=Wangyaru-P220801269.mzML
SUBJECT_SAMPLE_FACTORS           	-	185S7	Sample source:fecal | Factor:control	RAW_FILE_NAME=Wangyaru-P220801225.mzML
SUBJECT_SAMPLE_FACTORS           	-	188S0	Sample source:fecal | Factor:control	RAW_FILE_NAME=Wangyaru-P220801179.mzML
SUBJECT_SAMPLE_FACTORS           	-	188S1	Sample source:fecal | Factor:control	RAW_FILE_NAME=Wangyaru-P220801201.mzML
SUBJECT_SAMPLE_FACTORS           	-	188S14	Sample source:fecal | Factor:control	RAW_FILE_NAME=Wangyaru-P220801245.mzML
SUBJECT_SAMPLE_FACTORS           	-	188S18	Sample source:fecal | Factor:control	RAW_FILE_NAME=Wangyaru-P220801267.mzML
SUBJECT_SAMPLE_FACTORS           	-	188S7	Sample source:fecal | Factor:control	RAW_FILE_NAME=Wangyaru-P220801223.mzML
SUBJECT_SAMPLE_FACTORS           	-	908S0	Sample source:fecal | Factor:control	RAW_FILE_NAME=Wangyaru-P220801178.mzML
SUBJECT_SAMPLE_FACTORS           	-	908S1	Sample source:fecal | Factor:control	RAW_FILE_NAME=Wangyaru-P220801200.mzML
SUBJECT_SAMPLE_FACTORS           	-	908S14	Sample source:fecal | Factor:control	RAW_FILE_NAME=Wangyaru-P220801244.mzML
SUBJECT_SAMPLE_FACTORS           	-	908S18	Sample source:fecal | Factor:control	RAW_FILE_NAME=Wangyaru-P220801266.mzML
SUBJECT_SAMPLE_FACTORS           	-	908S7	Sample source:fecal | Factor:control	RAW_FILE_NAME=Wangyaru-P220801222.mzML
SUBJECT_SAMPLE_FACTORS           	-	909S0	Sample source:fecal | Factor:control	RAW_FILE_NAME=Wangyaru-P220801180.mzML
SUBJECT_SAMPLE_FACTORS           	-	909S1	Sample source:fecal | Factor:control	RAW_FILE_NAME=Wangyaru-P220801202.mzML
SUBJECT_SAMPLE_FACTORS           	-	909S14	Sample source:fecal | Factor:control	RAW_FILE_NAME=Wangyaru-P220801246.mzML
SUBJECT_SAMPLE_FACTORS           	-	909S18	Sample source:fecal | Factor:control	RAW_FILE_NAME=Wangyaru-P220801268.mzML
SUBJECT_SAMPLE_FACTORS           	-	909S7	Sample source:fecal | Factor:control	RAW_FILE_NAME=Wangyaru-P220801224.mzML
SUBJECT_SAMPLE_FACTORS           	-	081S0	Sample source:fecal | Factor:intervention	RAW_FILE_NAME=Wangyaru-P220801184.mzML
SUBJECT_SAMPLE_FACTORS           	-	081S1	Sample source:fecal | Factor:intervention	RAW_FILE_NAME=Wangyaru-P220801206.mzML
SUBJECT_SAMPLE_FACTORS           	-	081S14	Sample source:fecal | Factor:intervention	RAW_FILE_NAME=Wangyaru-P220801250.mzML
SUBJECT_SAMPLE_FACTORS           	-	081S18	Sample source:fecal | Factor:intervention	RAW_FILE_NAME=Wangyaru-P220801272.mzML
SUBJECT_SAMPLE_FACTORS           	-	081S7	Sample source:fecal | Factor:intervention	RAW_FILE_NAME=Wangyaru-P220801228.mzML
SUBJECT_SAMPLE_FACTORS           	-	107S0	Sample source:fecal | Factor:intervention	RAW_FILE_NAME=Wangyaru-P220801185.mzML
SUBJECT_SAMPLE_FACTORS           	-	107S1	Sample source:fecal | Factor:intervention	RAW_FILE_NAME=Wangyaru-P220801207.mzML
SUBJECT_SAMPLE_FACTORS           	-	107S14	Sample source:fecal | Factor:intervention	RAW_FILE_NAME=Wangyaru-P220801251.mzML
SUBJECT_SAMPLE_FACTORS           	-	107S18	Sample source:fecal | Factor:intervention	RAW_FILE_NAME=Wangyaru-P220801273.mzML
SUBJECT_SAMPLE_FACTORS           	-	107S7	Sample source:fecal | Factor:intervention	RAW_FILE_NAME=Wangyaru-P220801229.mzML
SUBJECT_SAMPLE_FACTORS           	-	120S0	Sample source:fecal | Factor:intervention	RAW_FILE_NAME=Wangyaru-P220801186.mzML
SUBJECT_SAMPLE_FACTORS           	-	120S1	Sample source:fecal | Factor:intervention	RAW_FILE_NAME=Wangyaru-P220801208.mzML
SUBJECT_SAMPLE_FACTORS           	-	120S14	Sample source:fecal | Factor:intervention	RAW_FILE_NAME=Wangyaru-P220801252.mzML
SUBJECT_SAMPLE_FACTORS           	-	120S18	Sample source:fecal | Factor:intervention	RAW_FILE_NAME=Wangyaru-P220801274.mzML
SUBJECT_SAMPLE_FACTORS           	-	120S7	Sample source:fecal | Factor:intervention	RAW_FILE_NAME=Wangyaru-P220801230.mzML
SUBJECT_SAMPLE_FACTORS           	-	122S0	Sample source:fecal | Factor:intervention	RAW_FILE_NAME=Wangyaru-P220801187.mzML
SUBJECT_SAMPLE_FACTORS           	-	122S1	Sample source:fecal | Factor:intervention	RAW_FILE_NAME=Wangyaru-P220801209.mzML
SUBJECT_SAMPLE_FACTORS           	-	122S14	Sample source:fecal | Factor:intervention	RAW_FILE_NAME=Wangyaru-P220801253.mzML
SUBJECT_SAMPLE_FACTORS           	-	122S18	Sample source:fecal | Factor:intervention	RAW_FILE_NAME=Wangyaru-P220801275.mzML
SUBJECT_SAMPLE_FACTORS           	-	122S7	Sample source:fecal | Factor:intervention	RAW_FILE_NAME=Wangyaru-P220801231.mzML
SUBJECT_SAMPLE_FACTORS           	-	180S0	Sample source:fecal | Factor:intervention	RAW_FILE_NAME=Wangyaru-P220801182.mzML
SUBJECT_SAMPLE_FACTORS           	-	180S1	Sample source:fecal | Factor:intervention	RAW_FILE_NAME=Wangyaru-P220801204.mzML
SUBJECT_SAMPLE_FACTORS           	-	180S14	Sample source:fecal | Factor:intervention	RAW_FILE_NAME=Wangyaru-P220801248.mzML
SUBJECT_SAMPLE_FACTORS           	-	180S18	Sample source:fecal | Factor:intervention	RAW_FILE_NAME=Wangyaru-P220801270.mzML
SUBJECT_SAMPLE_FACTORS           	-	180S7	Sample source:fecal | Factor:intervention	RAW_FILE_NAME=Wangyaru-P220801226.mzML
SUBJECT_SAMPLE_FACTORS           	-	907S0	Sample source:fecal | Factor:intervention	RAW_FILE_NAME=Wangyaru-P220801183.mzML
SUBJECT_SAMPLE_FACTORS           	-	907S1	Sample source:fecal | Factor:intervention	RAW_FILE_NAME=Wangyaru-P220801205.mzML
SUBJECT_SAMPLE_FACTORS           	-	907S14	Sample source:fecal | Factor:intervention	RAW_FILE_NAME=Wangyaru-P220801249.mzML
SUBJECT_SAMPLE_FACTORS           	-	907S18	Sample source:fecal | Factor:intervention	RAW_FILE_NAME=Wangyaru-P220801271.mzML
SUBJECT_SAMPLE_FACTORS           	-	907S7	Sample source:fecal | Factor:intervention	RAW_FILE_NAME=Wangyaru-P220801227.mzML
#COLLECTION
CO:COLLECTION_SUMMARY            	Feces were collected at and stored at -80°C for bile acids analysis.
CO:SAMPLE_TYPE                   	Feces
CO:STORAGE_CONDITIONS            	-80℃
#TREATMENT
TR:TREATMENT_SUMMARY             	Mice were randomly assigned into two experimental groups, named control and
TR:TREATMENT_SUMMARY             	intervention groups, receiving standard chow feeding, and standard chow + L.
TR:TREATMENT_SUMMARY             	plantarum. Probiotic was fed at a dose of 1*10^9 CFU/ml/kg body weight in PBS
TR:TREATMENT_SUMMARY             	solution by oral gavage (2 days/week, p.o., three weeks).
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Sample was extracted in 400 μL of methanol, vortexing and shaking for 60 s, add
SP:SAMPLEPREP_SUMMARY            	100 mg of glass beads, and put into a high-throughput tissue grinder, grinding
SP:SAMPLEPREP_SUMMARY            	at 55 Hz for 60 s. Repeat the above operation at least twice; ultrasonic at room
SP:SAMPLEPREP_SUMMARY            	temperature for 30 min, centrifuged at 12,000 rpm at 4 ℃ for 10 min, and 200
SP:SAMPLEPREP_SUMMARY            	μL of supernatant mixed with 400 μL of water. Take 200 μL of supernatant and
SP:SAMPLEPREP_SUMMARY            	add 400 μL of water, vortex for 30 s; take 300 μL of supernatant and filter it
SP:SAMPLEPREP_SUMMARY            	through 0.22 μm membrane, vortex for 30 s. After centrifugation, take 20 μL of
SP:SAMPLEPREP_SUMMARY            	supernatant and dilute it 10 times with 180 μL of 30% methanol solution, and
SP:SAMPLEPREP_SUMMARY            	add it to the assay vial.
SP:PROCESSING_STORAGE_CONDITIONS 	4℃
SP:EXTRACT_STORAGE               	-80℃
#CHROMATOGRAPHY
CH:INSTRUMENT_NAME               	Shimmadzu LC-30
CH:COLUMN_NAME                   	Waters ACQUITY UPLC BEH C18 (100 x 2.1mm,1.7um)
CH:COLUMN_TEMPERATURE            	40
CH:FLOW_GRADIENT                 	0-9 min, 30% B; 9-14 min, 30-36% B;14-18 min, 36-38% B;18-24 min, 38-50% B;24-32
CH:FLOW_GRADIENT                 	min, 50-75% B;32-33 min, 75-90% B;33-35.5 min, 90-30% B
CH:FLOW_RATE                     	5 μL/min
CH:SOLVENT_A                     	0.01% formic acid in water
CH:SOLVENT_B                     	100% acetonitrile
CH:CHROMATOGRAPHY_TYPE           	LC
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	ABI Sciex 6500+
MS:INSTRUMENT_TYPE               	Single quadrupole
MS:MS_TYPE                       	ESI
MS:MS_COMMENTS                   	Electrospray ionization (ESI) source, negative ion ionization mode. Ion source
MS:MS_COMMENTS                   	temperature 500°C, ion source voltage -4500 V, collision gas 6 psi, air curtain
MS:MS_COMMENTS                   	gas 30 psi, nebulizer gas and auxiliary gas both 50 psi.Scanning was performed
MS:MS_COMMENTS                   	using multiple reaction monitoring (MRM). The raw data were firstly converted to
MS:MS_COMMENTS                   	mzXML format by MSConvert in the ProteoWizard software package (v3.0.8789)
MS:MS_COMMENTS                   	(Adusumilli et al., 2017) and processed using XCMS (Domingo-Almenara et al.,
MS:MS_COMMENTS                   	2020) for feature detection, retention time correction and alignment.
MS:ION_MODE                      	NEGATIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	μg/g
MS_METABOLITE_DATA_START
Samples	185S0	185S1	185S14	185S18	185S7	188S0	188S1	188S14	188S18	188S7	908S0	908S1	908S14	908S18	908S7	909S0	909S1	909S14	909S18	909S7	081S0	081S1	081S14	081S18	081S7	107S0	107S1	107S14	107S18	107S7	120S0	120S1	120S14	120S18	120S7	122S0	122S1	122S14	122S18	122S7	180S0	180S1	180S14	180S18	180S7	907S0	907S1	907S14	907S18	907S7
Factors	Sample source:fecal | Factor:control	Sample source:fecal | Factor:control	Sample source:fecal | Factor:control	Sample source:fecal | Factor:control	Sample source:fecal | Factor:control	Sample source:fecal | Factor:control	Sample source:fecal | Factor:control	Sample source:fecal | Factor:control	Sample source:fecal | Factor:control	Sample source:fecal | Factor:control	Sample source:fecal | Factor:control	Sample source:fecal | Factor:control	Sample source:fecal | Factor:control	Sample source:fecal | Factor:control	Sample source:fecal | Factor:control	Sample source:fecal | Factor:control	Sample source:fecal | Factor:control	Sample source:fecal | Factor:control	Sample source:fecal | Factor:control	Sample source:fecal | Factor:control	Sample source:fecal | Factor:intervention	Sample source:fecal | Factor:intervention	Sample source:fecal | Factor:intervention	Sample source:fecal | Factor:intervention	Sample source:fecal | Factor:intervention	Sample source:fecal | Factor:intervention	Sample source:fecal | Factor:intervention	Sample source:fecal | Factor:intervention	Sample source:fecal | Factor:intervention	Sample source:fecal | Factor:intervention	Sample source:fecal | Factor:intervention	Sample source:fecal | Factor:intervention	Sample source:fecal | Factor:intervention	Sample source:fecal | Factor:intervention	Sample source:fecal | Factor:intervention	Sample source:fecal | Factor:intervention	Sample source:fecal | Factor:intervention	Sample source:fecal | Factor:intervention	Sample source:fecal | Factor:intervention	Sample source:fecal | Factor:intervention	Sample source:fecal | Factor:intervention	Sample source:fecal | Factor:intervention	Sample source:fecal | Factor:intervention	Sample source:fecal | Factor:intervention	Sample source:fecal | Factor:intervention	Sample source:fecal | Factor:intervention	Sample source:fecal | Factor:intervention	Sample source:fecal | Factor:intervention	Sample source:fecal | Factor:intervention	Sample source:fecal | Factor:intervention	
12-ketoLCA	53.7278	42.5963	62.8800	26.3241	43.2669	126.5720	101.9639	53.2800	84.8485	37.2908	58.2107	83.0952	41.5842	57.5806	94.7879	80.8065	75.6627	66.6932	24.3863	31.7787	86.4097	78.1065	85.7831	89.0551	20.1939	23.4623	46.4822	18.0478	26.0446	24.2915	48.9505	87.1006	26.9291	88.8791	46.9355	65.7201	25.2883	20.4970	23.3939	130.5882	82.5152	110.3150	29.2216	71.6633	76.9355	80.7229	72.7634	62.8235	46.1167	51.9115
"6_7-diketoLCA"	0.1527	0.1950	0.2616	0.0609	0.1551	0.3383	0.3487	0.1637	0.1464	0.1716	0.3054	0.2714	0.1148	0.1911	0.4291	0.5032	0.3590	0.3944	0.1077	0.0714	0.2412	0.2793	0.7060	0.3945	0.1396	0.1151	0.1852	0.0662	0.0718	0.0821	0.2124	0.3740	0.1644	0.3191	0.0905	0.2376	0.2324	0.1995	0.3855	0.4353	0.1519	0.3118	0.1250	0.2886	0.2257	0.3157	0.3125	0.3200	0.1376	0.1874
"7_12-diketoLCA"	2.2722	2.6288	1.8120	1.7621	2.2231	1.5383	1.4285	3.2160	1.7164	1.2000	2.9583	2.3381	1.6016	1.8629	1.9758	2.8548	3.9036	2.3833	1.4632	1.6292	2.2637	2.2130	3.3012	1.5780	2.5697	2.1214	2.2791	1.7307	1.8207	1.7636	2.3002	2.4615	1.5142	2.9670	3.5081	2.5801	1.8203	1.5645	1.1442	2.7059	1.9132	2.7402	1.4204	2.1884	1.9548	2.1349	2.9821	2.6588	2.0113	2.2817
7-ketoLCA	0.5018	1.5067	0.9648	0.3439	0.8080	1.1781	0.6084	0.8544	1.4109	0.5092	0.6322	2.9286	0.1994	1.3573	1.5709	4.4758	9.6867	2.8446	0.7099	0.7708	0.9542	3.1479	3.8554	0.6591	0.3345	0.7576	0.9296	0.2653	0.2081	0.7749	0.7224	2.9586	1.2331	4.0879	3.9194	0.8763	0.7944	0.8189	1.0085	4.6588	0.3554	3.2835	0.4168	1.5896	1.3161	1.6578	1.3861	1.7247	0.4394	0.9682
ACA	6.9586	8.3245	14.2800	10.0553	11.5697	35.0507	17.7234	13.5840	13.9152	10.8526	26.9583	14.3810	21.2436	14.0806	17.1636	29.7581	9.4940	22.2072	9.9960	6.2372	14.7018	13.9172	24.8193	18.5906	15.3455	5.2301	6.4032	10.1116	19.9838	10.2996	9.7426	22.3905	37.7953	57.4945	11.7581	17.1116	14.9105	13.8698	29.0909	20.3765	9.7850	11.5512	9.8922	25.9719	13.2339	21.0843	20.5408	16.0235	14.1730	14.9457
alloLCA	0.3574	0.3797	0.1918	0.1352	0.2027	0.5647	0.2766	0.5760	0.1658	0.2307	0.7586	0.2643	0.1839	0.1781	0.1733	0.4815	0.2819	0.2211	0.2019	0.1174	0.2824	0.3882	0.2699	0.2717	0.2667	0.1933	0.2289	0.1489	0.1779	0.2317	0.3659	0.3905	0.2669	0.6369	0.1544	0.4771	0.1668	0.2047	0.3345	0.4776	0.3383	0.3685	0.1593	0.2393	0.3290	0.2383	0.2252	0.1598	0.1490	0.2006
alpha-MCA	38.3432	33.5903	42.0000	15.0593	38.9641	93.9554	42.5651	38.6400	22.8364	24.6215	65.6064	33.3333	27.0891	23.2500	48.7273	88.5484	48.6747	48.2869	14.0523	26.0870	49.8986	44.7337	52.7711	31.8898	42.1818	31.0387	26.5613	15.4183	21.7120	37.4089	38.7327	54.6746	53.6220	64.4835	42.3387	55.4970	43.1809	25.3254	39.2727	62.1176	48.1947	36.3780	20.5988	47.8557	52.0161	45.7831	40.3181	35.7647	20.3058	49.9799
beta-MCA	154.5562	153.8337	169.2000	139.4466	164.4622	214.4422	175.3106	169.2000	147.8788	134.8207	198.9662	156.9048	169.4257	155.3226	174.7879	198.1452	149.6386	180.4781	120.2414	121.1858	172.5761	177.9882	197.3494	179.7638	153.9394	130.2648	147.5099	114.9801	158.4584	155.2227	164.1980	186.0355	181.6535	545.9341	156.5323	173.7931	170.8151	154.3195	191.2727	177.8824	166.9777	155.1969	137.0060	185.4108	156.7742	177.5904	174.8708	176.4706	145.1107	168.5312
beta-UDCA	0.4189	0.3724	0.8184		0.2438	1.7258	0.3824	0.2054	0.4097	0.3371	1.3551	0.3381	0.1777	0.3435	1.1758	1.6306	1.2506	0.7482	0.1041	0.1010	0.8349	0.6130	1.6313	0.8244	0.0992	0.1095	0.2353		0.1271	0.1839	0.2229	0.6059	0.7724	0.8374	0.4016	0.7424	0.6608	0.3101	0.4994	1.2071	0.2653	0.5528	0.1334	0.7022	0.7573	0.2747	0.4461	0.8824	0.1598	0.4612
CA	3.5740	6.3286	5.8560	1.1597	2.7729	5.2089	5.4830	2.7360	9.2606	8.2231	8.0636	15.0238	2.2764	9.9435	14.6667	46.4516	24.8193	28.6853	6.3260	3.8419	11.5862	8.4024	35.4217	9.4724	2.4485	2.7617	4.2213	1.1307	2.8235	9.0364	7.8653	27.9290	13.9370	68.1758	22.6452	8.7140	13.6700	12.2840	57.9394	15.2471	2.0592	11.5276	3.0180	16.7375	6.3387	8.9398	17.1531	30.8235	5.0463	6.4225
CDCA	1.7538	3.4807	1.4808	0.8775	1.4295	1.7063	1.1808	1.4400	1.8667	0.9562	1.9014	6.1905	0.6986	2.0032	2.3370	9.4355	11.6386	4.1833	3.0905	2.6324	2.0373	3.9527	5.2771	1.5969	1.1758	1.8868	1.4158	0.6813	0.4114	4.2753	2.5188	6.8166	5.2913	6.1978	2.9032	2.3562	4.7475	3.5266	8.3879	4.9412	0.7716	3.1417	1.4060	4.4008	5.5403	2.1639	2.8628	4.4706	1.2145	1.8085
DCA	46.6272	41.1359	42.7200	28.2213	47.3307	84.2191	63.2465	52.0800	45.8182	43.0279	75.6262	46.9048	55.1287	37.9839	49.9394	69.1935	50.8434	54.9801	36.9416	26.7984	59.8783	49.2308	55.4217	52.2047	38.0606	28.5947	35.3360	25.0996	39.9189	46.3968	55.8416	66.2722	66.8504	175.3846	47.9032	62.5558	65.3678	46.1538	61.8182	53.1765	51.3590	52.4409	26.8263	55.3106	60.9677	68.9157	55.8250	46.3529	39.3561	58.1891
DHCA	0.0237	0.0903	0.0379			0.0304	0.0455	0.0418	0.1726	0.0753		0.0883		0.1619	0.2160	0.1311	0.5133	0.1506		0.1513	0.0504	0.1096	0.3012	0.0772		0.0276	0.1048				0.0285	0.0914		0.2400	0.3315	0.0256	0.0193	0.0237	0.0229	0.3294	0.0333	0.3472	0.0251	0.0741	0.0244	0.0323	0.1820	0.1593	0.0231	0.0204
GCA	0.0400	0.0689	0.0506	0.0164	0.0516	0.0358	0.0284	0.0696	0.0419	0.0564	0.0396	0.0636	0.0366	0.0641	0.1682	0.2419	0.3108	0.3753	0.0454	0.0375	0.0613	0.0516	0.2164	0.0591	0.0315	0.0249	0.0422	0.0198	0.0240	0.0979	0.0665	0.1735	0.0335	0.1116	0.0503	0.0467	0.1155	0.1191	0.1457	0.2965	0.0235	0.0999	0.0335	0.0500	0.0419	0.0892	0.0561	0.1127	0.0244	0.0401
GCDCA	0.0116	0.0138	0.0128	0.0101	0.0151	0.0111	0.0129	0.0141	0.0152	0.0136	0.0111	0.0159	0.0113	0.0122	0.0252	0.0261	0.0390	0.0325	0.0160	0.0167	0.0140	0.0159	0.0313	0.0129	0.0111	0.0127	0.0130	0.0098	0.0101	0.0158	0.0123	0.0232	0.0146	0.0559	0.0136	0.0107	0.0155	0.0205	0.0187	0.0282	0.0114	0.0167	0.0121	0.0137	0.0179	0.0136	0.0143	0.0180	0.0101	0.0141
GDCA	0.0596	0.0545	0.0749	0.0382	0.0708	0.1383	0.1390	0.2592	0.0844	0.0576	0.1579	0.1026	0.1454	0.0738	0.1345	0.1161	0.1157	0.1716	0.0734	0.0496	0.1105	0.0620	0.1087	0.1165	0.0509	0.0359	0.0583	0.0375	0.0448	0.0595	0.0549	0.1512	0.1807	0.2664	0.0864	0.1081	0.0890	0.0646	0.1976	0.1115	0.0876	0.1013	0.0402	0.0681	0.0965	0.1280	0.1112	0.0953	0.0514	0.1198
GHDCA		0.0068	0.0074		0.0192	0.0085	0.0118	0.0120	0.0100	0.0075	0.0042	0.0091	0.0117	0.0043	0.0301	0.0605	0.0501			0.0075	0.0078	0.0148	0.0386	0.0120			0.0027			0.0035		0.0123	0.0064		0.0064		0.0032	0.0253	0.0199	0.0541	0.0055	0.0257			0.0083	0.0103	0.0109			0.0151
GLCA	0.0956	0.1013	0.0996	0.0918	0.0997	0.1161	0.1113	0.1387	0.0987	0.0956	0.1074	0.1193	0.1041	0.0958	0.1115	0.1055	0.1186	0.1033	0.0995	0.0987	0.1064	0.1011	0.1072	0.1006	0.0975	0.0973	0.0989	0.0925	0.0935	0.0991	0.0943	0.1020	0.1042	0.5064	0.0997	0.1030	0.0973	0.0954	0.1033	0.1292	0.1049	0.1042	0.0941	0.0950	0.1132	0.1219	0.0995	0.0976	0.0954	0.1123
GUDCA	0.0106	0.0102	0.0116	0.0073	0.0096	0.0112	0.0102	0.0153	0.0099	0.0161	0.0151	0.0150		0.0118	0.0262	0.0215	0.0226	0.0418	0.0093	0.0086	0.0155	0.0100	0.0492	0.0156		0.0079	0.0100			0.0113	0.0100	0.0164	0.0147		0.0129	0.0107	0.0131	0.0138	0.0231	0.0318	0.0092	0.0137		0.0103	0.0119	0.0123	0.0124	0.0282		0.0124
HDCA	3.3136	3.2373	4.2720	1.7597	5.7371	13.5091	9.3307	5.1600	4.0000	9.9681	7.1809	2.9048	7.9366	2.0540	3.9273	9.4355	4.2169	2.4861	1.4439	3.2490	5.3550	5.6095	9.0843	6.5433	3.2242	1.6815	1.9186	1.3936	2.0933	4.1296	2.6139	6.3195	11.8110	10.1670	4.1129	3.8215	4.1034	5.4911	11.3939	6.9412	6.4990	5.1260	1.3581	2.0345	8.4435	7.3012	6.0119	2.5412	1.6419	8.1368
isoLCA	4.4970	4.2110	2.1576	0.7399	2.2614	14.5071	4.6653	7.8000	1.3552	2.0343	6.3459	1.9190	2.2479	1.0282	2.6424	6.9435	3.8554	1.8311	1.7119	1.0245	4.1379	4.6391	2.8434	2.2913	3.2727	3.2994	2.3621	0.7339	0.9030	2.6478	4.3723	4.1657	3.5197	4.5758	1.8532	8.4949	2.7674	1.5550	2.3273	10.0000	4.6734	4.1102	1.1353	1.4790	5.8306	3.6386	1.7606	1.1906	1.1590	2.9698
LCA	50.8876	41.6227	23.5680	8.9407	26.7729	152.3732	69.2585	74.8800	16.5818	27.9681	96.8588	49.0476	26.1386	12.7984	37.0909	79.1129	50.3614	26.2948	22.3581	12.4032	53.3063	54.9112	36.8675	28.5827	36.8485	32.7495	27.9842	8.6295	9.7120	30.8502	47.5248	49.4675	42.9921	46.8132	22.9113	65.2333	33.3996	22.4379	28.8485	99.7647	43.3266	44.8819	14.2036	19.2144	64.3548	78.0723	29.1054	19.6235	15.2596	39.8390
LCA-3S	0.2840	0.4892	0.5736	0.6142	0.4685		0.3824	0.3648	0.6400	0.5928		0.3071	0.4040	0.4597	0.9358	0.3048	1.2699	1.1594	1.0503	0.4909	0.4333	0.2722	0.6651	0.4984	0.3273	0.4057	0.3344	0.4470	0.3675	0.4785	0.3350	0.3408	0.4299	2.3473	0.4960	0.2921	0.2839	0.3976	0.4970	0.5812	0.3043	0.2835	0.3138	0.4160	0.3000	0.3422	0.3316	0.7247	0.5288	0.5602
NorCA	2.9822	1.7744	14.4960	2.2364	2.0845	0.9055	0.9715	5.9280	6.0848	3.5139	4.2942	3.9762	10.7168	8.3468	10.6909	4.1613	2.2096	11.9761	3.9115	0.9202	2.8722	3.5503	23.3735	8.9764	7.4667	0.9703	1.1099	2.9163	9.4442	3.9595	2.2147	2.0308	30.0000	7.1868	2.7097	4.1136	2.3666	7.2899	7.9758	3.0118	0.3895	0.5457	5.7246	12.2645	2.7823	3.7831	2.8151	25.6471	9.1026	6.7364
NorDCA	0.3787	0.2028	0.4680	0.5810	0.2462	0.2176	0.2044	0.6576	0.4679	0.2558	0.2863	0.2248	0.9149	0.5758	0.3782	0.3484	0.2094	1.0040	0.5022	0.2632	0.2604	0.1711	0.7373	0.7039	0.2909	0.1198	0.1150	0.4494	0.7619	0.3328	0.3802	0.2014	1.2543	1.8725	0.2879	0.2108	0.1637	0.5799	0.7952	0.1741	0.1288	0.0817	0.3832	0.7070	0.1381	0.5422	0.3936	0.8094	0.6736	0.5070
T-alpha-MCA	0.4805	0.6645	0.4752	0.1862	0.5904	0.6840	0.5387	0.6648	0.2812	0.4231	0.4676	0.4762	0.2274	0.6145	0.9915	3.0242	0.9566	1.4892	0.5191	0.7921	0.5477	0.8118	0.7253	0.3827	0.4436	0.8310	0.6854	0.3490	0.3943	0.8308	0.6392	1.8225	0.8929	0.9284	0.6411	0.6888	0.8660	0.8521	0.5333	1.0729	0.3773	0.9520	0.3257	0.7214	0.8927	0.7663	0.6823	0.6235	0.2608	0.6278
T-beta-MCA	5.7988	6.4260	6.3840	4.6245	4.9960	7.1318	5.0261	7.1520	4.5091	4.0637	7.2286	6.7857	4.3248	14.1774	11.3455	40.8871	5.8795	19.8167	9.8511	5.3123	7.7890	8.5207	13.5422	11.0787	3.4424	6.3299	7.2806	5.3068	9.4929	6.4372	9.1248	19.3609	11.3386	14.3736	4.9113	6.7911	10.7117	15.9527	10.6424	11.3176	3.1400	11.0079	4.7904	13.0822	5.9274	11.1084	8.1352	13.5765	7.5815	4.5634
TCA	1.1077	1.8791	0.8424	0.8893	1.3195	1.7355	1.2240	1.1376	1.0933	0.7339	1.2954	1.0571	0.8269	2.0347	1.1806	5.8548	1.8410	1.2717	2.3324	2.5850	1.4361	1.9219	1.0265	1.1929	0.5794	1.4420	1.9731	0.9442	1.4775	1.4866	1.7038	3.9290	2.1638	2.7165	1.0960	1.6990	2.0994	2.1680	1.1248	1.5365	0.8690	2.9528	1.4802	2.3687	1.2847	2.3373	1.9753	0.9671	0.8089	0.9247
TCDCA	4.6627	2.2296	0.6456	1.1289	6.4542	0.9712	0.7022	0.7344	2.4970	2.7251	0.3960	1.2762	0.5560	1.6911	1.9030	2.0903	2.5542	0.7960	13.8350	10.8379	0.6207	1.1124	0.6145	0.5953	0.6739	1.3491	0.8538	0.4733	0.2604	4.6397	1.4210	1.6876	6.7087	1.0312	0.5250	0.6523	1.0807	2.2320	0.4000	1.2635	0.4308	3.0709	3.8802	7.3828	5.6371	0.9735	2.6720	0.8847	0.3718	0.7437
TDCA	0.1157	0.1706	0.1598	0.0716	0.1480	0.3213	0.1955	0.1927	0.1299	0.1516	0.1782	0.1681	0.1179	0.1938	0.3345	0.6097	0.2145	0.9418	0.1490	0.2172	0.3237	0.2078	0.1923	0.2060	0.1159	0.1476	0.1674	0.1083	0.1317	0.1513	0.2371	0.6462	0.2717	0.5130	0.2412	0.2164	0.2815	0.3763	0.3636	0.1979	0.1784	0.3283	0.1030	0.2325	0.2323	0.2916	0.2839	0.1536	0.1055	0.1717
THDCA+TUDCA	0.1818	0.2047	0.2076	0.0996	0.1489	0.2359	0.1878	0.2100	0.1239	0.1645	0.2433	0.2233	0.1098	0.3677	0.3515	0.9847	0.2506	0.4279	0.2414	0.2243	0.2677	0.2580	0.4120	0.2929	0.1050	0.1862	0.2298	0.1320	0.1894	0.2062	0.2179	0.4450	0.3850	0.2914	0.1759	0.2037	0.3125	0.4260	0.2521	0.3435	0.1305	0.4134	0.1693	0.3463	0.2359	0.3181	0.2328	0.3647	0.1480	0.1562
TLCA	0.0480	0.0609	0.0521		0.0459	0.0613	0.0500	0.0674			0.0468	0.0576			0.0802	0.1055	0.0783	0.1315	0.0519	0.0669	0.0516	0.0559	0.0576	0.0487		0.0479	0.0503			0.0617	0.0461	0.0937	0.0669	0.2308	0.0752	0.0567	0.0544	0.0615	0.0572	0.0772	0.0509	0.0702		0.0479	0.0810	0.0660	0.0525	0.0522		0.0563
UCA	0.6059	0.4722	0.6336	0.7518	0.3801	1.2633	0.4810	0.4992	0.6521	0.4614	1.2310	0.3738	0.7533	0.7282	0.6521	1.4347	0.6554	0.9203	0.6060	0.2988	1.2414	0.9065	1.1325	1.0654	0.7442	0.3764	0.5336	0.3992	1.0710	0.6874	0.6725	1.1195	2.0291	2.6374	0.8250	1.3363	1.0807	0.6580	1.0909	0.9553	0.5501	0.7181	0.5437	1.2000	0.5492	0.2819	0.5201	0.8729	1.0406	0.6592
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	pubchem_id	inchi_key	kegg_id	other_id	other_id_type	ri	ri_type	moverz_quant	
12-ketoLCA	0					25.7		389.314	
"6,7-diketoLCA"	0					25.3		403.3	
"7,12-diketoLCA"	0					11.7		403.25	
7-ketoLCA	0					30		389.3	
ACA	0					21.6		407.304	
alloLCA	94228					31.1		375.302	
alpha-MCA	0					15.6		407.3	
beta-MCA	0					16.6		407.302	
beta-UDCA	0					20.7		391.311	
CA	0					22.1		407.303	
CDCA	0					27.9		391.301	
DCA	0					28.5		391.3	
DHCA	0							401.214	
GCA	0					15.4		464.281	
GCDCA	0							448.277	
GDCA	0					24.1		448.279	
GHDCA	0							448.276	
GLCA	0							448.2	
GUDCA	0							448.279	
HDCA	0					23.2		391.303	
isoLCA			C17658			31.4		375.288	
LCA	9903		C03990			32.9		375.3	
LCA-3S	0					31.7		455.196	
NorCA	0					16		393.211	
NorDCA	0					25.7		377.301	
T-alpha-MCA	0					5.67		514.311	
T-beta-MCA	0					6.02		514.287	
TCA	0					14		514.332	
TCDCA	0					21.7		498.357	
TDCA	0					23.3		498.35	
THDCA+TUDCA	0					12.9		498.411	
TLCA	0					29.9		482.223	
UCA	0					10.9		407.301	
METABOLITES_END
#END