#METABOLOMICS WORKBENCH syfoods_20240218_192109 DATATRACK_ID:4658 STUDY_ID:ST003100 ANALYSIS_ID:AN005071 PROJECT_ID:PR001923 VERSION 1 CREATED_ON February 18, 2024, 7:40 pm #PROJECT PR:PROJECT_TITLE Probiotic intervention of FMT mice PR:PROJECT_SUMMARY L. plantarum intervention of gestational fecal microbiome transplant germ-free PR:PROJECT_SUMMARY mice PR:INSTITUTE Beijing Sanyuan Foods Co. Ltd PR:LAST_NAME Bin PR:FIRST_NAME Liu PR:ADDRESS 8th yingchang street, yinghai distric PR:EMAIL liubin@sanyuan.com.cn PR:PHONE 01056306594 #STUDY ST:STUDY_TITLE probiotic on gestational health of FMT GF mice ST:STUDY_SUMMARY probiotic L.plantarum intervention gestational on FMT GF mice ST:INSTITUTE Beijing Sanyuan Foods Co. Ltd ST:LAST_NAME Liu ST:FIRST_NAME Bin ST:ADDRESS 8th yingchang street, yinghai distric ST:EMAIL liubin@sanyuan.com.cn ST:PHONE 01056306594 #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]Raw file names and additional sample data 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 - 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 - 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 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 #COLLECTION CO:COLLECTION_SUMMARY feces sample was collected and stored at -80°C environment 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 #SAMPLEPREP SP:SAMPLEPREP_SUMMARY sample was extracted in 400 μL of methanol, and were centrifuged at 4 °C for SP:SAMPLEPREP_SUMMARY 10 min at 12000 rpm after vortexing for 10 min and the supernatant was resolved SP:SAMPLEPREP_SUMMARY in water and filtered and then transferred into the vial SP:PROCESSING_STORAGE_CONDITIONS 4℃ SP:EXTRACT_STORAGE -80℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE LC CH:INSTRUMENT_NAME Shimmadzu LC-30 CH:COLUMN_NAME Waters ACQUITY UPLC BEH C18 (100 x 2.1mm,1.7um) CH:SOLVENT_A formic acid in water CH:SOLVENT_B acetonitrile CH:FLOW_GRADIENT 30% B; 9~14 min, 30~36% B; 14~18 min,36~38% B; 18~24 min, 38~50% B; 24~32 min, CH:FLOW_GRADIENT 50~75% B; 32~33 min, 75~90% B; 33~35.5 min, 90~30% B CH:FLOW_RATE 0.25 mL/min CH:COLUMN_TEMPERATURE 40 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex 6500+ MS:INSTRUMENT_TYPE Single quadrupole MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Single ion monitoring (SIM) mode was used with the electron energy of 70 eV.MS MS:MS_COMMENTS Convert software (Proteowizard, v3.0.8789) was applied to convert “.raw” MS:MS_COMMENTS format raw data to “.mzML” format, which would be used for downstream MS:MS_COMMENTS analysis. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS μg/g MS_METABOLITE_DATA_START Samples 908S0 188S0 909S0 185S0 180S0 907S0 081S0 107S0 120S0 122S0 908S1 188S1 909S1 185S1 180S1 907S1 081S1 107S1 120S1 122S1 908S7 188S7 909S7 185S7 180S7 907S7 081S7 107S7 120S7 122S7 908S14 188S14 909S14 185S14 180S14 907S14 081S14 107S14 120S14 122S14 908S18 188S18 909S18 185S18 180S18 907S18 081S18 107S18 120S18 122S18 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: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: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: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: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: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 alloLCA 0.758648111 0.564705882 0.481451613 0.35739645 0.338336714 0.238313253 0.282352941 0.193319756 0.365940594 0.477079108 0.264285714 0.276553106 0.281927711 0.379716024 0.368503937 0.225208748 0.38816568 0.228853755 0.390532544 0.166759443 0.173333333 0.230677291 0.117391304 0.202709163 0.329032258 0.200643863 0.266666667 0.231740891 0.154354839 0.477647059 0.183920792 0.576 0.221115538 0.19176 0.159281437 0.159764706 0.269879518 0.148924303 0.266929134 0.204733728 0.178064516 0.165818182 0.201851107 0.135177866 0.239278557 0.148973843 0.271653543 0.177931034 0.636923077 0.334545455 LCA 96.85884692 152.3732252 79.11290323 50.88757396 43.32657201 78.07228916 53.30628803 32.74949084 47.52475248 65.23326572 49.04761905 69.25851703 50.36144578 41.62271805 44.88188976 29.10536779 54.9112426 27.98418972 49.46745562 33.39960239 37.09090909 27.96812749 12.40316206 26.77290837 64.35483871 39.83903421 36.84848485 30.85020243 22.91129032 99.76470588 26.13861386 74.88 26.29482072 23.568 14.20359281 19.62352941 36.86746988 8.629482072 42.99212598 22.43786982 12.7983871 16.58181818 22.35814889 8.940711462 19.21442886 15.25955734 28.58267717 9.711967546 46.81318681 28.84848485 isoLCA 6.345924453 14.50709939 6.943548387 4.49704142 4.673427992 3.638554217 4.137931034 3.299389002 4.372277228 8.494929006 1.919047619 4.665330661 3.855421687 4.210953347 4.11023622 1.760636183 4.639053254 2.362055336 4.165680473 2.767395626 2.642424242 2.034262948 1.024505929 2.261354582 5.830645161 2.969818913 3.272727273 2.647773279 1.853225806 10 2.247920792 7.8 1.831075697 2.1576 1.135329341 1.190588235 2.843373494 0.733864542 3.519685039 1.555029586 1.028225806 1.355151515 1.711871227 0.739920949 1.478957916 1.158953722 2.291338583 0.903042596 4.575824176 2.327272727 NorDCA 0.286282306 0.217606491 0.348387097 0.378698225 0.128762677 0.542168675 0.260446247 0.119755601 0.38019802 0.210791075 0.224761905 0.204408818 0.20939759 0.202758621 0.081732283 0.393638171 0.17112426 0.115019763 0.201420118 0.163658052 0.378181818 0.255776892 0.263241107 0.246215139 0.138145161 0.507042254 0.290909091 0.332793522 0.287903226 0.174117647 0.914851485 0.6576 1.003984064 0.468 0.383233533 0.809411765 0.737349398 0.44940239 1.254330709 0.579881657 0.575806452 0.467878788 0.50221328 0.581027668 0.707014028 0.673641851 0.703937008 0.761866126 1.872527473 0.795151515 7-ketoLCA 0.632206759 1.178093306 4.475806452 0.501775148 0.355375254 1.657831325 0.954158215 0.757637475 0.722376238 0.876267748 2.928571429 0.608416834 9.686746988 1.506693712 3.283464567 1.386083499 3.147928994 0.929644269 2.958579882 0.7944334 1.570909091 0.509163347 0.770750988 0.807968127 1.316129032 0.968209256 0.334545455 0.774898785 3.919354839 4.658823529 0.199366337 0.8544 2.844621514 0.9648 0.416766467 1.724705882 3.855421687 0.265338645 1.233070866 0.818934911 1.357258065 1.410909091 0.709859155 0.343873518 1.589579158 0.43943662 0.659055118 0.20811359 4.087912088 1.008484848 12-ketoLCA 58.21073559 126.5720081 80.80645161 53.72781065 82.51521298 80.72289157 86.40973631 23.46232179 48.95049505 65.72008114 83.0952381 101.9639279 75.6626506 42.59634888 110.3149606 72.76341948 78.10650888 46.48221344 87.10059172 25.28827038 94.78787879 37.29083665 31.77865613 43.26693227 76.93548387 51.91146881 20.19393939 24.29149798 46.93548387 130.5882353 41.58415842 53.28 66.69322709 62.88 29.22155689 62.82352941 85.78313253 18.04780876 26.92913386 20.49704142 57.58064516 84.84848485 24.38631791 26.32411067 71.66332665 46.1167002 89.05511811 26.04462475 88.87912088 23.39393939 beta-UDCA 1.355069583 1.725760649 1.630645161 0.418934911 0.265314402 0.274698795 0.834888438 0.109490835 0.222891089 0.742393509 0.338095238 0.382364729 1.25060241 0.372413793 0.552755906 0.44612326 0.613017751 0.235256917 0.60591716 0.66083499 1.175757576 0.337051793 0.101027668 0.243824701 0.757258065 0.461167002 0.099151515 0.18388664 0.401612903 1.207058824 0.177742574 0.20544 0.748207171 0.8184 0.133413174 0.882352941 1.631325301 0.772440945 0.310059172 0.343548387 0.40969697 0.104064386 0.702204409 0.159839034 0.824409449 0.127058824 0.837362637 0.499393939 DCA 75.62624254 84.21906694 69.19354839 46.62721893 51.35902637 68.91566265 59.87829615 28.59470468 55.84158416 62.55578093 46.9047619 63.24649299 50.84337349 41.13590264 52.44094488 55.8250497 49.23076923 35.33596838 66.27218935 65.36779324 49.93939394 43.02788845 26.79841897 47.33067729 60.96774194 58.18913481 38.06060606 46.39676113 47.90322581 53.17647059 55.12871287 52.08 54.98007968 42.72 26.82634731 46.35294118 55.42168675 25.09960159 66.8503937 46.15384615 37.98387097 45.81818182 36.9416499 28.22134387 55.31062124 39.35613682 52.20472441 39.9188641 175.3846154 61.81818182 CDCA 1.90139165 1.706288032 9.435483871 1.753846154 0.771602434 2.163855422 2.037322515 1.886761711 2.518811881 2.356186613 6.19047619 1.180761523 11.63855422 3.480730223 3.141732283 2.862823062 3.952662722 1.415810277 6.816568047 4.747514911 2.336969697 0.956175299 2.632411067 1.429482072 5.540322581 1.808450704 1.175757576 4.275303644 2.903225806 4.941176471 0.698613861 1.44 4.183266932 1.4808 1.405988024 4.470588235 5.277108434 0.6812749 5.291338583 3.526627219 2.003225806 1.866666667 3.09054326 0.877470356 4.400801603 1.214486922 1.596850394 0.411359026 6.197802198 8.387878788 HDCA 7.180914513 13.50912779 9.435483871 3.313609467 6.498985801 7.301204819 5.354969574 1.681466395 2.613861386 3.821501014 2.904761905 9.330661323 4.21686747 3.237322515 5.125984252 6.011928429 5.609467456 1.918577075 6.319526627 4.103379722 3.927272727 9.96812749 3.249011858 5.737051793 8.443548387 8.136820926 3.224242424 4.129554656 4.112903226 6.941176471 7.936633663 5.16 2.486055777 4.272 1.358083832 2.541176471 9.084337349 1.393625498 11.81102362 5.49112426 2.054032258 4 1.443863179 1.759683794 2.034468938 1.641851107 6.543307087 2.093306288 10.16703297 11.39393939 NorCA 4.294234592 0.905476673 4.161290323 2.982248521 0.389452333 3.78313253 2.872210953 0.970264766 2.214653465 4.113590264 3.976190476 0.971543086 2.209638554 1.774442191 0.545669291 2.815109344 3.550295858 1.109881423 2.030769231 2.366600398 10.69090909 3.513944223 0.920158103 2.084462151 2.782258065 6.736418511 7.466666667 3.95951417 2.709677419 3.011764706 10.71683168 5.928 11.97609562 14.496 5.724550898 25.64705882 23.37349398 2.916334661 30 7.289940828 8.346774194 6.084848485 3.911468813 2.236363636 12.26452906 9.102615694 8.976377953 9.444219067 7.186813187 7.975757576 DHCA 0.030425963 0.131129032 0.023668639 0.033346856 0.032289157 0.050385396 0.027617108 0.028514851 0.025557809 0.088333333 0.045450902 0.513253012 0.09030426 0.347244094 0.182027833 0.109585799 0.104822134 0.091360947 0.019300199 0.216 0.075298805 0.151304348 0.024435484 0.02037827 0.331451613 0.329411765 0.04176 0.15059761 0.03792 0.025149701 0.159294118 0.301204819 0.023668639 0.161854839 0.172606061 0.074068136 0.02305835 0.077244094 0.24 0.022909091 "7,12-diketoLCA" 2.958250497 1.538336714 2.85483871 2.272189349 1.913184584 2.134939759 2.263691684 2.121384929 2.30019802 2.580121704 2.338095238 1.428456914 3.903614458 2.628803245 2.74015748 2.982107356 2.213017751 2.279051383 2.461538462 1.82027833 1.975757576 1.2 1.629249012 2.22310757 1.95483871 2.281690141 2.56969697 1.763562753 3.508064516 2.705882353 1.601584158 3.216 2.383266932 1.812 1.420359281 2.658823529 3.301204819 1.730677291 1.514173228 1.564497041 1.862903226 1.716363636 1.463179074 1.762055336 2.188376754 2.011267606 1.577952756 1.820689655 2.967032967 1.144242424 "6,7-diketoLCA" 0.305367793 0.338336714 0.503225806 0.152662722 0.15188641 0.315662651 0.241217039 0.115112016 0.212435644 0.237565923 0.271428571 0.348697395 0.359036145 0.194969574 0.311811024 0.312524851 0.279289941 0.185217391 0.373964497 0.232365805 0.429090909 0.171633466 0.071383399 0.155139442 0.225725806 0.187364185 0.139636364 0.082105263 0.090483871 0.435294118 0.114772277 0.16368 0.394422311 0.2616 0.12502994 0.32 0.706024096 0.066215139 0.164409449 0.199526627 0.191129032 0.146424242 0.107686117 0.060948617 0.288577154 0.137625755 0.394488189 0.071805274 0.319120879 0.385454545 alpha-MCA 65.60636183 93.95537525 88.5483871 38.34319527 48.19472617 45.78313253 49.89858012 31.03869654 38.73267327 55.4969574 33.33333333 42.56513026 48.6746988 33.59026369 36.37795276 40.31809145 44.73372781 26.56126482 54.67455621 43.18091451 48.72727273 24.62151394 26.08695652 38.96414343 52.01612903 49.97987928 42.18181818 37.40890688 42.33870968 62.11764706 27.08910891 38.64 48.28685259 42 20.5988024 35.76470588 52.77108434 15.41832669 53.62204724 25.32544379 23.25 22.83636364 14.05231388 15.05928854 47.85571142 20.30583501 31.88976378 21.71196755 64.48351648 39.27272727 UCA 1.231013917 1.263286004 1.434677419 0.60591716 0.55010142 0.281927711 1.24137931 0.376374745 0.672475248 1.336308316 0.373809524 0.480961924 0.655421687 0.472210953 0.718110236 0.520079523 0.906508876 0.533596838 1.119526627 1.080715706 0.652121212 0.461354582 0.298814229 0.380079681 0.549193548 0.65915493 0.744242424 0.687449393 0.825 0.955294118 0.753267327 0.4992 0.920318725 0.6336 0.543712575 0.872941176 1.13253012 0.399203187 2.029133858 0.657988166 0.728225806 0.652121212 0.606036217 0.751778656 1.2 1.040643863 1.065354331 1.070993915 2.637362637 1.090909091 beta-MCA 198.9662028 214.4421907 198.1451613 154.556213 166.9776876 177.5903614 172.5760649 130.2647658 164.1980198 173.7931034 156.9047619 175.3106212 149.6385542 153.8336714 155.1968504 174.8707753 177.9881657 147.5098814 186.035503 170.8151093 174.7878788 134.8207171 121.1857708 164.4621514 156.7741935 168.5311871 153.9393939 155.2226721 156.5322581 177.8823529 169.4257426 169.2 180.4780876 169.2 137.005988 176.4705882 197.3493976 114.9800797 181.6535433 154.3195266 155.3225806 147.8787879 120.2414487 139.4466403 185.4108216 145.110664 179.7637795 158.4584178 545.9340659 191.2727273 CA 8.06361829 5.208924949 46.4516129 3.573964497 2.059229209 8.939759036 11.5862069 2.761710794 7.865346535 8.713995943 15.02380952 5.482965932 24.81927711 6.328600406 11.52755906 17.15308151 8.402366864 4.221343874 27.92899408 13.66998012 14.66666667 8.22310757 3.841897233 2.772908367 6.338709677 6.422535211 2.448484848 9.036437247 22.64516129 15.24705882 2.276435644 2.736 28.68525896 5.856 3.017964072 30.82352941 35.42168675 1.130677291 13.93700787 12.28402367 9.943548387 9.260606061 6.325955734 1.159683794 16.73747495 5.046277666 9.472440945 2.823529412 68.17582418 57.93939394 ACA 26.9582505 35.05070994 29.75806452 6.958579882 9.784989858 21.08433735 14.70182556 5.230142566 9.742574257 17.11156187 14.38095238 17.72344689 9.493975904 8.324543611 11.5511811 20.54075547 13.91715976 6.403162055 22.39053254 14.91053678 17.16363636 10.85258964 6.23715415 11.56972112 13.23387097 14.94567404 15.34545455 10.29959514 11.75806452 20.37647059 21.24356436 13.584 22.20717131 14.28 9.892215569 16.02352941 24.81927711 10.11155378 37.79527559 13.86982249 14.08064516 13.91515152 9.995975855 10.05533597 25.97194389 14.17303823 18.59055118 19.98377282 57.49450549 29.09090909 GLCA 0.107355865 0.116105477 0.105483871 0.095621302 0.104908722 0.121927711 0.106369168 0.097270876 0.094336634 0.10296146 0.119285714 0.111342685 0.118554217 0.101257606 0.104173228 0.099483101 0.101065089 0.098893281 0.102011834 0.097335984 0.111515152 0.09561753 0.098656126 0.099681275 0.113225806 0.112273642 0.097454545 0.099109312 0.099677419 0.129176471 0.104079208 0.13872 0.103266932 0.0996 0.094131737 0.097647059 0.107228916 0.09250996 0.104173228 0.095384615 0.095806452 0.098666667 0.099476861 0.091778656 0.09498998 0.095372233 0.100629921 0.09346856 0.506373626 0.103272727 GHDCA 0.004151093 0.008470588 0.060483871 0.005549696 0.010289157 0.007764706 0.009095238 0.011807615 0.050120482 0.006791075 0.025748031 0.010926441 0.014792899 0.002727273 0.012284024 0.003220676 0.030060606 0.00752988 0.007494071 0.019171315 0.008322581 0.015138833 0.003473684 0.006362903 0.054117647 0.011667327 0.012024 0.00744 0.038554217 0.006354331 0.025325444 0.004282258 0.009987879 0.012 0.019854545 GCDCA 0.011093439 0.011148073 0.026129032 0.011597633 0.011391481 0.013566265 0.014044625 0.012708758 0.012332673 0.010685598 0.015904762 0.012913828 0.039036145 0.013752535 0.016653543 0.014337972 0.015857988 0.013019763 0.023171598 0.015530815 0.025212121 0.013649402 0.016695652 0.01510757 0.017903226 0.014052314 0.01110303 0.015813765 0.013645161 0.028235294 0.011263366 0.014136 0.03250996 0.012816 0.012071856 0.018 0.031325301 0.009752988 0.014551181 0.020497041 0.012241935 0.015224242 0.015983903 0.010079051 0.013707415 0.0101167 0.012944882 0.010052738 0.055912088 0.018690909 GUDCA 0.015125249 0.011221095 0.021459677 0.010579882 0.009249493 0.012337349 0.015456389 0.007869654 0.009980198 0.010685598 0.015 0.010196393 0.02260241 0.010223124 0.013677165 0.012357853 0.009964497 0.00998419 0.016378698 0.013097416 0.026181818 0.016135458 0.00858498 0.009633466 0.011927419 0.012386318 0.01134413 0.012870968 0.031764706 0.015312 0.041832669 0.011616 0.028235294 0.049156627 0.014669291 0.013751479 0.011830645 0.009915152 0.009344064 0.007328063 0.010292585 0.015637795 0.023054545 GDCA 0.157932406 0.138255578 0.116129032 0.05964497 0.087626775 0.127951807 0.110507099 0.03592668 0.054891089 0.108073022 0.102619048 0.138997996 0.115662651 0.054523327 0.101338583 0.111172962 0.062011834 0.058339921 0.151242604 0.088986083 0.134545455 0.057609562 0.049565217 0.070756972 0.096532258 0.119758551 0.050909091 0.05951417 0.086370968 0.111529412 0.145425743 0.2592 0.171633466 0.07488 0.040239521 0.095294118 0.108674699 0.03752988 0.180708661 0.064615385 0.073790323 0.084363636 0.073400402 0.038181818 0.068056112 0.051428571 0.116456693 0.044787018 0.266373626 0.197575758 LCA-3S 0.30483871 0.284023669 0.304259635 0.342168675 0.43326572 0.405702648 0.335049505 0.292089249 0.307142857 0.382364729 1.269879518 0.489249493 0.283464567 0.331610338 0.272189349 0.334387352 0.340828402 0.28389662 0.935757576 0.592828685 0.490909091 0.468525896 0.3 0.560160966 0.327272727 0.47854251 0.495967742 0.581176471 0.403960396 0.3648 1.15936255 0.5736 0.313772455 0.724705882 0.665060241 0.447011952 0.42992126 0.397633136 0.459677419 0.64 1.050301811 0.614229249 0.416032064 0.528772636 0.498425197 0.367545639 2.347252747 0.496969697 GCA 0.039602386 0.035780933 0.241935484 0.04 0.023537525 0.089156627 0.061338742 0.024928717 0.066534653 0.04673428 0.063571429 0.028376754 0.310843373 0.068884381 0.09992126 0.056063618 0.051597633 0.042213439 0.173491124 0.115467197 0.168242424 0.056414343 0.037470356 0.051633466 0.041854839 0.040080483 0.031515152 0.097894737 0.050322581 0.296470588 0.036594059 0.0696 0.375298805 0.05064 0.033532934 0.112705882 0.216385542 0.019816733 0.033543307 0.119053254 0.064112903 0.041939394 0.045392354 0.016411067 0.05002004 0.024386318 0.059055118 0.023975659 0.11156044 0.14569697 TLCA 0.046759443 0.061338742 0.105483871 0.048047337 0.050872211 0.066024096 0.051602434 0.04790224 0.04609901 0.056713996 0.057619048 0.05002004 0.078313253 0.060851927 0.07015748 0.052485089 0.055857988 0.05027668 0.093727811 0.054393638 0.080242424 0.06687747 0.045896414 0.081048387 0.056257545 0.061700405 0.075241935 0.077176471 0.06744 0.131474104 0.05208 0.052235294 0.057590361 0.066850394 0.061538462 0.051911469 0.047855711 0.048661417 0.230769231 0.057212121 THDCA+TUDCA 0.24333996 0.235862069 0.984677419 0.181775148 0.130466531 0.318072289 0.267748479 0.186232179 0.21790099 0.203732252 0.223333333 0.187815631 0.25060241 0.204705882 0.413385827 0.232842942 0.257988166 0.229802372 0.444970414 0.312524851 0.351515152 0.164462151 0.224347826 0.148924303 0.235887097 0.156217304 0.104969697 0.206234818 0.175887097 0.343529412 0.109782178 0.21 0.427888446 0.2076 0.169341317 0.364705882 0.412048193 0.131952191 0.38503937 0.426035503 0.367741935 0.123878788 0.241448692 0.099604743 0.346292585 0.148008048 0.292913386 0.189371197 0.291428571 0.252121212 TDCA 0.178210736 0.321298174 0.609677419 0.115739645 0.17841785 0.291566265 0.323732252 0.147617108 0.237148515 0.216389452 0.168095238 0.195511022 0.214457831 0.170628803 0.328346457 0.28389662 0.207810651 0.16743083 0.646153846 0.281510934 0.334545455 0.151553785 0.217233202 0.147968127 0.232258065 0.17167002 0.115878788 0.151336032 0.241209677 0.197882353 0.117861386 0.19272 0.941832669 0.15984 0.102994012 0.153647059 0.192289157 0.108286853 0.271653543 0.376331361 0.193790323 0.129939394 0.148973843 0.071620553 0.23254509 0.105513078 0.205984252 0.13168357 0.512967033 0.363636364 TCDCA 0.396023857 0.971196755 2.090322581 4.662721893 0.430831643 0.973493976 0.620689655 1.349083503 1.420990099 0.652332657 1.276190476 0.702204409 2.554216867 2.229614604 3.070866142 2.671968191 1.112426036 0.853754941 1.687573964 1.080715706 1.903030303 2.725099602 10.83794466 6.454183267 5.637096774 0.743661972 0.673939394 4.639676113 0.525 1.263529412 0.556039604 0.7344 0.796015936 0.6456 3.880239521 0.884705882 0.614457831 0.473306773 6.708661417 2.231952663 1.691129032 2.496969697 13.83501006 1.128853755 7.382765531 0.371830986 0.595275591 0.260446247 1.031208791 0.4 TCA 1.295427435 1.735496957 5.85483871 1.107692308 0.868965517 2.337349398 1.436105477 1.441955193 1.703762376 1.698985801 1.057142857 1.224048096 1.840963855 1.879107505 2.952755906 1.975347913 1.921893491 1.97312253 3.928994083 2.099403579 1.180606061 0.733864542 2.584980237 1.319521912 1.284677419 0.924748491 0.579393939 1.486639676 1.095967742 1.536470588 0.826930693 1.1376 1.271713147 0.8424 1.480239521 0.967058824 1.026506024 0.944223108 2.163779528 2.168047337 2.034677419 1.093333333 2.332394366 0.889328063 2.368737475 0.808853119 1.192913386 1.477484787 2.716483516 1.124848485 T-alpha-MCA 0.467594433 0.683975659 3.024193548 0.480473373 0.377281947 0.76626506 0.547667343 0.83095723 0.639207921 0.688843813 0.476190476 0.538677355 0.956626506 0.664503043 0.951968504 0.682306163 0.81183432 0.685375494 1.822485207 0.866003976 0.991515152 0.42310757 0.792094862 0.590438247 0.892741935 0.6277666 0.443636364 0.830769231 0.641129032 1.072941176 0.227405941 0.6648 1.489243028 0.4752 0.325748503 0.623529412 0.725301205 0.349003984 0.892913386 0.852071006 0.614516129 0.281212121 0.519114688 0.186166008 0.721442886 0.260764588 0.382677165 0.394320487 0.928351648 0.533333333 T-beta-MCA 7.228628231 7.131845842 40.88709677 5.798816568 3.139959432 11.10843373 7.789046653 6.3299389 9.124752475 6.791075051 6.785714286 5.026052104 5.879518072 6.425963489 11.00787402 8.135188867 8.520710059 7.280632411 19.36094675 10.71172962 11.34545455 4.06374502 5.312252964 4.996015936 5.927419355 4.563380282 3.442424242 6.437246964 4.911290323 11.31764706 4.324752475 7.152 19.81673307 6.384 4.790419162 13.57647059 13.54216867 5.306772908 11.33858268 15.95266272 14.17741935 4.509090909 9.85110664 4.624505929 13.08216433 7.581488934 11.07874016 9.492900609 14.37362637 10.64242424 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID alloLCA 31.1 375.302 94228 0 LCA 32.9 375.3 9903 C03990 isoLCA 31.4 375.288 164853? C17658 NorDCA 25.7 377.301 0 0 7-ketoLCA 30 389.3 0 0 12-ketoLCA 25.7 389.314 0 0 beta-UDCA 20.7 391.311 0 0 DCA 28.5 391.3 0 0 CDCA 27.9 391.301 0 0 HDCA 23.2 391.303 0 0 NorCA 16 393.211 0 0 DHCA 401.214 0 0 "7,12-diketoLCA" 11.7 403.25 0 0 "6,7-diketoLCA" 25.3 403.3 0 0 alpha-MCA 15.6 407.3 0 0 UCA 10.9 407.301 0 0 beta-MCA 16.6 407.302 0 0 CA 22.1 407.303 0 0 ACA 21.6 407.304 0 0 GLCA 448.2 0 0 GHDCA 448.276 0 0 GCDCA 448.277 0 0 GUDCA 448.279 0 0 GDCA 24.1 448.279 0 0 LCA-3S 31.7 455.196 0 0 GCA 15.4 464.281 0 0 TLCA 29.9 482.223 0 0 THDCA+TUDCA 12.9 498.411 0 0 TDCA 23.3 498.35 0 0 TCDCA 21.7 498.357 0 0 TCA 14 514.332 0 0 T-alpha-MCA 5.67 514.311 0 0 T-beta-MCA 6.02 514.287 0 0 METABOLITES_END #END