#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