#METABOLOMICS WORKBENCH jfolz_20211221_112546 DATATRACK_ID:3001 STUDY_ID:ST002030 ANALYSIS_ID:AN003300 PROJECT_ID:PR001287 VERSION 1 CREATED_ON December 22, 2021, 11:51 am #PROJECT PR:PROJECT_TITLE Metabolomics Analysis of Blood Plasma and Stool from Six Week Flaxseed Dietary PR:PROJECT_TITLE Intervention in Postmenopausal Women PR:PROJECT_SUMMARY Samples were taken before and after 6 weeks of flaxseed dietary intervention. PR:PROJECT_SUMMARY Serum and fecal metabolomics were performed to characterize the metabolomic PR:PROJECT_SUMMARY profiles of serum and stool metabolites pre- and post-intervention. PR:INSTITUTE UC Davis PR:LAST_NAME folz PR:FIRST_NAME jake PR:ADDRESS 451 Health Science Drive PR:EMAIL jfolz@ucdavis.edu PR:PHONE 7155636311 #STUDY ST:STUDY_TITLE Metabolomics Analysis of Blood Plasma and Stool from Six Week Flaxseed Dietary ST:STUDY_TITLE Intervention in Postmenopausal Women (Stool/Bile acids) ST:STUDY_SUMMARY Samples were taken before and after 6 weeks of flaxseed dietary intervention. ST:STUDY_SUMMARY Serum and fecal metabolomics were performed to characterize the metabolomic ST:STUDY_SUMMARY profiles of serum and stool metabolites pre- and post-intervention. ST:INSTITUTE UC Davis ST:LAST_NAME folz ST:FIRST_NAME jake ST:ADDRESS 451 Health Science Drive ST:EMAIL jfolz@ucdavis.edu ST:PHONE 7155636311 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #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 - RS-01550883 Treatment:Pre-intervention RAW_FILE_NAME=Unpacked_From_MX491665_493612 McCann Crock BA(10).wiff SUBJECT_SAMPLE_FACTORS - RS-01574184 Treatment:Post-intervention RAW_FILE_NAME=Unpacked_From_MX491665_493612 McCann Crock BA(11).wiff SUBJECT_SAMPLE_FACTORS - RS-01583250 Treatment:Pre-intervention RAW_FILE_NAME=Unpacked_From_MX491665_493612 McCann Crock BA(15).wiff SUBJECT_SAMPLE_FACTORS - RS-01586115 Treatment:Post-intervention RAW_FILE_NAME=Unpacked_From_MX491665_493612 McCann Crock BA(12).wiff SUBJECT_SAMPLE_FACTORS - RS-01593509 Treatment:Pre-intervention RAW_FILE_NAME=Unpacked_From_MX491665_493612 McCann Crock BA(17).wiff SUBJECT_SAMPLE_FACTORS - 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RS-02637716 Treatment:Post-intervention RAW_FILE_NAME=Unpacked_From_MX491665_493612 McCann Crock BA(165).wiff SUBJECT_SAMPLE_FACTORS - RS-02674498 Treatment:Post-intervention RAW_FILE_NAME=Unpacked_From_MX491665_493612 McCann Crock BA(175).wiff SUBJECT_SAMPLE_FACTORS - RS-02681370 Treatment:Pre-intervention RAW_FILE_NAME=Unpacked_From_MX491665_493612 McCann Crock BA(166).wiff SUBJECT_SAMPLE_FACTORS - RS-02724295 Treatment:Pre-intervention RAW_FILE_NAME=Unpacked_From_MX491665_493612 McCann Crock BA(185).wiff SUBJECT_SAMPLE_FACTORS - RS-02731752 Treatment:Pre-intervention RAW_FILE_NAME=Unpacked_From_MX491665_493612 McCann Crock BA(176).wiff SUBJECT_SAMPLE_FACTORS - RS-02734868 Treatment:Pre-intervention RAW_FILE_NAME=Unpacked_From_MX491665_493612 McCann Crock BA(173).wiff SUBJECT_SAMPLE_FACTORS - RS-02750185 Treatment:Post-intervention RAW_FILE_NAME=Unpacked_From_MX491665_493612 McCann Crock BA(172).wiff SUBJECT_SAMPLE_FACTORS - RS-02756031 Treatment:Post-intervention RAW_FILE_NAME=Unpacked_From_MX491665_493612 McCann Crock BA(177).wiff #COLLECTION CO:COLLECTION_SUMMARY Samples were taken before and after 6 weeks of flaxseed dietary intervention. CO:COLLECTION_SUMMARY Serum and fecal metabolomics were performed to characterize the metabolomic CO:COLLECTION_SUMMARY profiles of serum and stool metabolites pre- and post-intervention. CO:SAMPLE_TYPE Feces #TREATMENT TR:TREATMENT_SUMMARY Samples were taken before and after 6 weeks of flaxseed dietary intervention. TR:TREATMENT_SUMMARY Serum and fecal metabolomics were performed to characterize the metabolomic TR:TREATMENT_SUMMARY profiles of serum and stool metabolites pre- and post-intervention. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Different procedures have to be used for different sample matrices; this SOP SP:SAMPLEPREP_SUMMARY focuses mainly on bile acids in blood plasma but includes other current SP:SAMPLEPREP_SUMMARY protocols 5.1. Isolation of an enriched bile acid fraction from blood plasma or SP:SAMPLEPREP_SUMMARY serum • Prepare a plate map showing location of samples in wells. Include SP:SAMPLEPREP_SUMMARY wells with method blanks and controls on each plate. • Per well add 50µL SP:SAMPLEPREP_SUMMARY plasma sample (excluding Method Blanks, IS Check and Utak Controls) -Method SP:SAMPLEPREP_SUMMARY Blanks: Contains Anti-Oxidant Solution, CUDA/PHAU in MeOH:ACN Final Vol 250uL SP:SAMPLEPREP_SUMMARY -IS Check: Contains Anti-Oxidant Solution, SSTD, CUDA/PHAU in MeOH:ACN Final Vol SP:SAMPLEPREP_SUMMARY 250uL -Utak Controls: Conatins 50uL Utak Serum, Anti-Oxidant Sol, SSTD, SP:SAMPLEPREP_SUMMARY CUDA/PAHU in MeOH:ACN Final Vol 250uL ● To each well, add 25 µL Anti-Oxidant SP:SAMPLEPREP_SUMMARY Solution ● To each IS Check, Utak Control and Customer Sample, add 25 µL SSTD SP:SAMPLEPREP_SUMMARY (Final Volume 100nM) ● To each well, add 25 µL CUDA/PHAU (Final Volume 100nM) SP:SAMPLEPREP_SUMMARY ● Add 50:50 MeOH:ACN to each well for a final volume of 250uL.Cap or seal SP:SAMPLEPREP_SUMMARY plate with Silicon or Foil Mat and vortex for 1 minute at speed 7. ● SP:SAMPLEPREP_SUMMARY Centrifuge plate for 5 minutes so protein precipitates into firm pellet at the SP:SAMPLEPREP_SUMMARY bottom of each well ● Pipette roughly 200uL of supernatant into 96 Well PVDF SP:SAMPLEPREP_SUMMARY Filter Plate with additional 96 Well Nunc Sample plate ● Centrifuge PVDF SP:SAMPLEPREP_SUMMARY Filter plate containing samples into collection plate ● Cover plate with SP:SAMPLEPREP_SUMMARY Silicon Nunc Plug mat if plate is being stored at -20C, Cover with Pre-Slit Mat SP:SAMPLEPREP_SUMMARY for LC-MS Analysis 5.2. Isolation of an enriched bile acid fraction from tissue, SP:SAMPLEPREP_SUMMARY e.g. liver or spinal cord ● Weigh tissue sample into eppendorf tube (amount SP:SAMPLEPREP_SUMMARY depending on bile acid content) ● Add 10uL Anti-Oxidant Solution (0.2 mg/ml SP:SAMPLEPREP_SUMMARY solution BHT/EDTA in 1:1 methanol/water) use repeater pipetter or syringe SP:SAMPLEPREP_SUMMARY repeater assembly. ● Add 10uL SSTD 1000nM Solution, use repeater pipetter or SP:SAMPLEPREP_SUMMARY syringe repeater assembly ● Add 500uL Cold MeOH and 2 steel balls (3 mm SP:SAMPLEPREP_SUMMARY diameter) and homogenize with GenoGrinder in two 30 sec intervals at 1500 rpm SP:SAMPLEPREP_SUMMARY until a fine suspension is achieved. ● Centrifuge at 2C for 3 minutes spinning SP:SAMPLEPREP_SUMMARY at 15,000rcf. Transfer methanol supernatant to 1.5 mL eppendorf vial containing SP:SAMPLEPREP_SUMMARY 10uL 20% glycerol solution ● Add 500uL Cold MeOH and repeat homogenization SP:SAMPLEPREP_SUMMARY with GenoGrinder in two 30 sec intervals at 1500 rpm until a fine suspension is SP:SAMPLEPREP_SUMMARY achieved. Centrifuge again and add to the same 1.5mL tube ● Evaporated to SP:SAMPLEPREP_SUMMARY dryness, or if a large number of samples has to be processed to a 96-well plate SP:SAMPLEPREP_SUMMARY ● Re-suspend pellet in 100uL CUDA/PHAU 100nM MeOH:ACN ● Shake reconstitution SP:SAMPLEPREP_SUMMARY for 1 minute at speed of 7 and let stand on wet ice for 15 minutes protected SP:SAMPLEPREP_SUMMARY from light ● Shake reconstitution again and filter using PVDF Filter plate or SP:SAMPLEPREP_SUMMARY Durapore Spin Filters. ● Transfer filtrate to glass insert in amber vial and SP:SAMPLEPREP_SUMMARY cap or 96 well plate with pre-slit silicon mat ● Store at -20°C until LCMS SP:SAMPLEPREP_SUMMARY analysis 5.3. Isolation of an enriched bile acid fraction from fecal water ● SP:SAMPLEPREP_SUMMARY Label eppendorf tubes; add additional vials for blanks and controls ● Add 10uL SP:SAMPLEPREP_SUMMARY Anti-Oxidant Solution using repeater pipetter or syringe repeater assembly ● SP:SAMPLEPREP_SUMMARY Add 10uL SSTD using repeater pipetter or syringe repeater assembly ● Thaw out SP:SAMPLEPREP_SUMMARY samples of fecal water, vortex briefly to homogenize, keep on ice ● Pipette SP:SAMPLEPREP_SUMMARY 10uL of fecal water sample into labeled vials. ● Add 800uL of cold extraction SP:SAMPLEPREP_SUMMARY solvent, acetonitrile containing 5% of ammonia ● Vortex samples, then shake SP:SAMPLEPREP_SUMMARY for 6 minutes at 4 degree C ● Centrifuge for 3 minutes ● Transfer SP:SAMPLEPREP_SUMMARY supernatant to fresh 1.5 mL eppendorf vials and evaporated to dryness, or for a SP:SAMPLEPREP_SUMMARY large number of samples, to a 96-well plate and discard centrifugation residues SP:SAMPLEPREP_SUMMARY ● Add 100µL CUDA/PHAU IS 100nM to dried sample, cap and vortex 10 sec to SP:SAMPLEPREP_SUMMARY dissolve residues ● Set rack of samples on wet ice for 15min ● Filter using SP:SAMPLEPREP_SUMMARY PVDF Plate or individual Spin Filters ● Transfer filtrates to glass insert in SP:SAMPLEPREP_SUMMARY amber vial and cap or to 96 Well Plate ● Store at -20°C until LCMS analysis #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Vanquish CH:COLUMN_NAME Waters Acquity BEH C18 (100 x 2mm, 1.7um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex 6500+ MS:INSTRUMENT_TYPE Ion trap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Extracts were analyzed by liquid chromatography (Waters ACQUITY UPLC I-Class MS:MS_COMMENTS system) coupled to a Sciex 6500+ QTRAP hybrid, triple quadrupole linear ion trap MS:MS_COMMENTS mass spectrometer. 5 µL of each extract was injected. Scheduled multiple MS:MS_COMMENTS reaction monitoring (MRM) was performed with optimized collision energies, MS:MS_COMMENTS de-clustering potentials, and collision cell exit potentials for individual MS:MS_COMMENTS analyte. A LC-MRM targeted method was used to analyze both bile acids and MS:MS_COMMENTS steroids with positive and negative polarity switching. Oxylipins were analyzed MS:MS_COMMENTS in another LC-MRM method in negative ionization mode only. All analytes were MS:MS_COMMENTS quantified against 6-point calibration curves using internal standards. Turbo MS:MS_COMMENTS Spray Ion Source parameters are: curtain gas (CUR) 25 psi, nebulizer gas (GS1) MS:MS_COMMENTS 50 psi, turbo-gas (GS2) 50 psi, electrospray voltage −4.5 kV/+3 kV, and source MS:MS_COMMENTS temperature 525 ◦C. Nitrogen was used as the collision gas. Software Analyst MS:MS_COMMENTS 1.6.3 and MultiQuant 3.0.2 (AB Sciex) were used for data acquisition and MS:MS_COMMENTS quantification. MRM transitions for the analytes are provided in the MS:MS_COMMENTS supplementary Tables S8 and S9 #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS pg/mg wet stool MS_METABOLITE_DATA_START Samples RS-01550883 RS-01574184 RS-01583250 RS-01586115 RS-01593509 RS-01607340 RS-01617214 RS-01619927 RS-01629595 RS-01637028 RS-01648850 RS-01683157 RS-01685857 RS-01686993 RS-01692983 RS-01694989 RS-01699494 RS-01704567 RS-01707130 RS-01710825 RS-01713712 RS-01715506 RS-01718537 RS-01718604 RS-01728314 RS-01730343 RS-01734732 RS-01735982 RS-01744745 RS-01747171 RS-01757954 RS-01758794 RS-01759730 RS-01764367 RS-01770486 RS-01774074 RS-01775777 RS-01776131 RS-01803066 RS-01807614 RS-01811942 RS-01820314 RS-01830763 RS-01831593 RS-01838033 RS-01841468 RS-01844927 RS-01851707 RS-01865119 RS-01871547 RS-01873233 RS-01882415 RS-01890031 RS-01890932 RS-01891592 RS-01891737 RS-01898452 RS-01899167 RS-01900937 RS-01905966 RS-01906962 RS-01909498 RS-01912456 RS-01915427 RS-01916436 RS-01920609 RS-01922992 RS-01923384 RS-01931744 RS-01933527 RS-01940439 RS-01950714 RS-01952707 RS-01975227 RS-01975879 RS-02017711 RS-02019533 RS-02022775 RS-02037308 RS-02037597 RS-02040176 RS-02045482 RS-02055250 RS-02055701 RS-02061768 RS-02062826 RS-02082138 RS-02097213 RS-02099628 RS-02099946 RS-02101177 RS-02108920 RS-02117135 RS-02119956 RS-02129908 RS-02135615 RS-02136575 RS-02139810 RS-02155472 RS-02156517 RS-02159560 RS-02163124 RS-02171917 RS-02173570 RS-02174019 RS-02176985 RS-02177788 RS-02179395 RS-02184855 RS-02186686 RS-02186695 RS-02189596 RS-02193478 RS-02207959 RS-02208413 RS-02209055 RS-02210756 RS-02217669 RS-02219083 RS-02220151 RS-02221392 RS-02224703 RS-02232959 RS-02245717 RS-02248450 RS-02254825 RS-02269483 RS-02281190 RS-02282708 RS-02309902 RS-02328916 RS-02343753 RS-02348451 RS-02348498 RS-02349304 RS-02354063 RS-02505149 RS-02583618 RS-02621442 RS-02622760 RS-02636728 RS-02637716 RS-02674498 RS-02681370 RS-02724295 RS-02731752 RS-02734868 RS-02750185 RS-02756031 Factors Treatment:Pre-intervention Treatment:Post-intervention Treatment:Pre-intervention Treatment:Post-intervention Treatment:Pre-intervention Treatment:Post-intervention Treatment:Post-intervention Treatment:Pre-intervention Treatment:Pre-intervention Treatment:Pre-intervention Treatment:Post-intervention Treatment:Pre-intervention Treatment:Pre-intervention Treatment:Post-intervention Treatment:Pre-intervention Treatment:Post-intervention Treatment:Pre-intervention Treatment:Post-intervention Treatment:Post-intervention Treatment:Pre-intervention Treatment:Post-intervention Treatment:Pre-intervention Treatment:Post-intervention Treatment:Pre-intervention Treatment:Pre-intervention Treatment:Post-intervention Treatment:Pre-intervention Treatment:Post-intervention Treatment:Pre-intervention Treatment:Post-intervention Treatment:Pre-intervention Treatment:Pre-intervention Treatment:Post-intervention Treatment:Post-intervention Treatment:Post-intervention Treatment:Pre-intervention Treatment:Post-intervention Treatment:Post-intervention Treatment:Post-intervention Treatment:Post-intervention Treatment:Pre-intervention Treatment:Pre-intervention Treatment:Post-intervention Treatment:Pre-intervention Treatment:Post-intervention Treatment:Pre-intervention Treatment:Pre-intervention Treatment:Post-intervention Treatment:Post-intervention Treatment:Post-intervention Treatment:Pre-intervention Treatment:Pre-intervention Treatment:Pre-intervention Treatment:Pre-intervention Treatment:Pre-intervention Treatment:Post-intervention Treatment:Pre-intervention Treatment:Post-intervention Treatment:Pre-intervention Treatment:Pre-intervention Treatment:Post-intervention Treatment:Post-intervention Treatment:Post-intervention Treatment:Pre-intervention Treatment:Post-intervention Treatment:Post-intervention Treatment:Pre-intervention Treatment:Post-intervention Treatment:Pre-intervention Treatment:Post-intervention Treatment:Post-intervention Treatment:Post-intervention Treatment:Pre-intervention Treatment:Post-intervention Treatment:Pre-intervention Treatment:Pre-intervention Treatment:Post-intervention Treatment:Pre-intervention Treatment:Pre-intervention Treatment:Pre-intervention Treatment:Post-intervention Treatment:Post-intervention Treatment:Post-intervention Treatment:Post-intervention Treatment:Pre-intervention Treatment:Pre-intervention Treatment:Pre-intervention Treatment:Post-intervention Treatment:Post-intervention Treatment:Pre-intervention Treatment:Pre-intervention Treatment:Pre-intervention Treatment:Pre-intervention Treatment:Post-intervention Treatment:Post-intervention Treatment:Post-intervention Treatment:Post-intervention Treatment:Post-intervention Treatment:Pre-intervention Treatment:Pre-intervention Treatment:Pre-intervention Treatment:Pre-intervention Treatment:Pre-intervention Treatment:Pre-intervention Treatment:Pre-intervention Treatment:Pre-intervention Treatment:Post-intervention Treatment:Post-intervention Treatment:Pre-intervention Treatment:Post-intervention Treatment:Pre-intervention Treatment:Pre-intervention Treatment:Post-intervention Treatment:Post-intervention Treatment:Post-intervention Treatment:Post-intervention Treatment:Post-intervention Treatment:Post-intervention Treatment:Post-intervention Treatment:Post-intervention Treatment:Post-intervention Treatment:Pre-intervention Treatment:Pre-intervention Treatment:Pre-intervention Treatment:Post-intervention Treatment:Post-intervention Treatment:Post-intervention Treatment:Pre-intervention Treatment:Pre-intervention Treatment:Post-intervention Treatment:Pre-intervention Treatment:Pre-intervention Treatment:Pre-intervention Treatment:Pre-intervention Treatment:Pre-intervention Treatment:Post-intervention Treatment:Pre-intervention Treatment:Post-intervention Treatment:Post-intervention Treatment:Post-intervention Treatment:Pre-intervention Treatment:Post-intervention Treatment:Post-intervention Treatment:Pre-intervention Treatment:Pre-intervention Treatment:Pre-intervention Treatment:Pre-intervention Treatment:Post-intervention Treatment:Post-intervention Taurodehydrocholate 2.3377 1.4064 2.9092 3.0162 0.9605 1.656 0.3026 0.7787 2.5336 3.4961 1.573 1.2817 2.8333 0.9411 0.2832 2.453 0.7257 2.3979 1.282 2.0014 1.7895 1.1025 1.1225 3.784 1.3154 2.7539 0.4279 2.1741 2.4844 14.9688 0.9577 3.0576 1.0323 0.8992 5.0612 1.4008 1.9215 0.5505 0.9616 0.9981 0.6156 17.5906 0.9445 1.4667 7.5097 0.3631 1.8939 3.3302 0.3957 79.6598 8.6661 2.1386 0.9461 1.43 0.5812 5.0764 1.7825 9.3898 85.0325 1.8663 0.992 0.5936 5.4136 10.3531 0.7715 2.2917 1.2776 1.5921 1.6849 3.2287 0.8792 0.0394 0.5688 1.4082 25.4657 0.5154 0.4743 0.8237 0.4043 5.145 0.2588 17.7326 1.7612 0.8747 11.4351 0.5592 1.5612 0.7757 5.9499 2.1308 6.3089 125.4913 1.8445 1.4239 1.086 94.1318 2.3281 0.8025 0.7547 1.7069 1.0443 3.8232 0.4694 0.8665 0.6913 6.5207 0.9619 1.8191 0.8374 0.2074 0.5063 0.8405 1.0209 0.2938 1.6874 0.4632 4.5521 2.1173 0.5201 7.2868 1.4151 0.6122 0.5588 1.2927 0.2701 0.7942 0.4533 14.2315 0.4167 4.9164 1.6066 2.9338 14.8607 1.0942 1.2987 6.8939 4.3044 7.3124 12.7132 2.1445 23.0298 3.0584 16.4634 0.5759 3.8208 81.8138 10.4516 5.3996 31.5102 Tauro-ω-Muricholic acid 0.5705 2.6925 3.4111 3.6297 5.3703 9.8473 101.9942 19.3921 3.6394 3.6408 3.8357 7.2689 2.6573 3.4426 5.463 5.6283 7.9942 19.9 10.4832 4.9873 6.529 5.2357 7.2749 4.7515 4.2024 6.0689 7.3207 5.9176 6.8621 44.9833 7.0496 10.9711 1.033 18.59 8.6598 21.2018 8.5232 5.1436 7.4496 8.5724 11.3338 5.2784 6.8773 6.8884 12.9512 8.3122 8.6335 7.5127 8.0703 5.0256 6.9441 7.304 9.3838 7.0622 13.4033 6.1723 8.5597 9.0071 10.4562 8.1653 8.6353 9.9244 8.5152 7.0419 0.3172 7.7004 15.4527 7.4655 138.7428 7.2666 8.0019 0.3475 12.1982 10.6371 6.641 12.9325 9.5194 6.0582 37.2031 6.9034 4.9085 5.6772 7.6023 12.7464 10.6243 11.8603 5.0179 10.7649 8.7322 6.8376 9.39 14.8115 7.1999 7.5065 7.9385 10.1525 9.2694 10.2059 9.0443 5.7481 14.9253 11.1303 9.5199 7.0489 6.6619 7.9781 8.8478 9.994 11.604 7.4876 7.6757 14.9438 9.5324 7.969 8.7401 6.433 10.4813 20.2509 6.2991 186.3613 10.46 8.9934 17.9283 26.1703 7.6748 8.7324 4.5124 8.3523 7.573 13.5884 5.2536 8.2292 7.3618 7.699 17.1452 16.405 23.3084 8.8844 21.6438 60.8825 6.1601 11.2805 6.7662 7.2979 9.2136 10.0681 12.937 11.6427 4.7805 Tauro-α-Muricholic acid 22.0189 25.8595 35.2197 24.8296 23.8285 24.2089 63.375 28.6848 42.3511 33.3568 28.9373 26.4265 25.1648 45.1272 25.3129 31.9407 41.24 32.9196 39.2831 27.9758 33.875 27.1375 30.9228 33.8584 27.7701 35.9954 26.4266 33.7364 40.0857 41.128 35.8763 93.6561 40.1897 41.1784 45.5812 36.2 32.6414 27.0358 23.6867 33.9639 43.0422 27.6618 25.0228 25.0023 44.8835 39.0348 42.8221 26.2403 33.5016 32.3956 27.0227 28.1582 40.8255 25.7212 34.5018 27.1018 28.3047 38.4193 74.9489 37.3439 37.6276 27.739 42.5182 24.8596 22.3194 23.5599 45.3328 29.3359 63.2234 31.1279 28.6142 22.163 37.1045 34.0848 34.1644 41.2514 33.9295 22.5808 43.7766 30.6686 22.2598 22.9505 32.7589 26.1777 44.7418 26.8674 22.8649 45.8121 38.6405 29.0549 32.2528 120.5328 26.7322 24.2094 25.3905 30.9717 24.7816 38.7453 38.716 56.2838 40.832 32.2737 30.1428 29.2456 27.6247 43.0527 30.6813 76.0767 40.79 24.6088 28.4197 150.898 27.421 33.4692 33.5948 23.7627 71.9013 73.4357 25.7812 80.3379 67.1423 28.9411 35.2271 30.4869 25.8237 23.8647 24.1101 25.3676 26.0498 35.9133 23.9397 31.9953 25.474 25.0663 30.1491 34.2654 112.2022 37.3669 54.3772 99.7054 26.9801 223.1993 24.7854 25.6528 32.1768 68.957 44.9134 30.2496 22.1361 Tauro-β-Muricholic acid 3.3222 7.4627 8.2581 10.2203 10.4545 25.8888 286.6545 45.5229 8.5433 8.0549 10.8109 21.0524 6.5771 8.0633 14.0214 15.5193 20.547 52.5375 27.1999 12.4975 12.7011 12.5719 18.5289 11.6714 10.5063 10.2549 20.0282 18.272 18.6498 124.9795 19.0393 21.8979 0.3465 45.8751 20.3546 54.183 18.6928 13.745 20.4094 23.3398 29.8274 12.9913 17.9649 19.5458 34.5939 24.7167 23.9017 19.1846 20.0692 13.7533 19.9787 20.1789 25.1867 19.2915 61.1563 16.7395 21.0011 24.9844 23.979 21.5027 21.4156 25.9961 22.1609 17.3329 0.2701 15.663 42.4058 17.8163 401.8451 47.4126 19.8477 0.1441 29.9186 29.8086 17.981 32.6072 25.7731 16.4219 104.9921 18.3211 12.0557 17.7338 19.0306 33.0172 9.4727 33.1897 12.721 29.6637 21.8919 19.0605 25.1888 24.8013 20.295 18.8521 21.0461 18.8521 27.4396 25.3225 23.1502 16.9423 38.4546 29.8679 24.1606 17.9878 17.4612 23.1145 22.4861 17.3952 16.2672 18.5831 20.9106 22.8503 25.3376 19.5234 22.4635 17.3613 23.3338 42.6252 16.672 543.0302 21.3155 23.6241 46.8413 81.2333 19.3401 25.3496 12.522 21.738 20.1826 38.4675 14.1954 21.9261 22.2853 19.6545 21.7282 48.1769 37.1543 22.81 48.3667 138.4692 16.8794 21.7752 19.5588 18.8511 33.0628 20.1858 32.0499 30.9361 135.759 Tauroursodeoxycholic acid 3.816 9.5638 159.6991 58.1837 58.3524 419.676 211.6298 199.2728 1102.11 30.9311 16.8738 34.899 11.2949 627.8366 17.4072 44.4275 53.9516 70.5325 60.1329 25.496 71.324 13.5528 41.1649 31.7297 29.5131 94.7749 58.208 27.9108 139.0396 153.1006 44.3325 1047.0708 0.7414 94.5892 1503.4699 153.661 62.0309 32.7978 25.7683 25.9927 234.5856 1135.9673 34.4563 21.1084 215.9546 33.8718 302.2463 19.5495 32.6024 185.0972 23.5783 72.5419 33.6258 38.3765 122.7174 24.1328 37.6215 51.805 2609.6055 148.8606 26.983 111.3638 464.2238 1.2125 0.3555 29.1506 75.5859 3714.0308 317.8307 74.8741 73.8338 0.1577 119.1034 76.1758 25.8064 1.4979 24.9184 66.498 95.8588 70.2294 22.5762 77.5248 96.0291 28.6223 51.9235 87.9693 25.599 145.4853 94.5245 250.8986 71.8979 4267.5259 120.4036 46.2458 125.9136 513.7949 435.9936 73.163 50.424 632.4617 37.2364 126.3379 100.8505 36.6809 18.5044 452.8319 37.7017 391.4897 132.3714 120.9345 22.5163 987.0155 501.4373 23.361 648.729 35.566 281.2322 372.0465 86.2589 564.0374 1402.2996 383.9982 50.7382 207.8192 43.9776 26.8215 25.0685 1070.9513 28.6176 302.235 89.9502 36.724 249.5996 67.4177 34.5619 69.7878 2453.8763 40.2148 19147.6883 229.6329 53.6401 5951.9592 28.3119 87.6459 34.0978 1736.7796 76.5216 70.2514 6.849 Taurocholic acid 35.3726 47.2164 133.6397 67.2267 66.8783 462.7607 658.5708 230.8206 322.9989 53.5094 71.0455 62.6407 51.6446 740.001 66.4332 66.4076 131.2753 196.0441 133.0604 95.2403 158.6755 65.1912 153.6863 95.4674 113.6333 158.4786 112.7103 80.4401 184.372 470.271 190.095 810.046 34.3361 247.7406 559.9926 240.7011 92.389 89.1881 113.526 103.9532 820.5555 676.1713 73.9435 65.987 173.7762 105.3848 212.9046 78.3657 98.2976 116.8183 76.4644 84.5254 96.7485 77.2754 122.8838 80.8663 140.2632 104.7882 1922.2877 135.9827 81.6247 141.5114 257.555 25.5657 18.8739 59.1774 269.6312 1606.4258 1132.8111 97.7316 167.1451 18.1268 448.5866 170.5089 104.0518 132.457 114.0813 61.9876 325.6012 236.237 89.4977 71.2294 200.6029 117.7327 1785.6968 286.6357 148.811 474.8696 109.6717 1281.7433 237.0197 1324.2725 177.5984 94.7458 185.2396 242.8885 875.2152 135.3063 249.2355 635.5653 130.8481 265.1247 167.0032 89.1646 79.8361 1278.8723 224.6013 2876.4101 944.3163 209.6554 76.1976 1194.5913 1376.8391 77.2972 1289.384 77.332 1389.3348 787.3927 464.8242 1651.1102 375.9142 460.2925 168.9212 323.4019 115.5657 106.2391 52.2593 115.1941 106.4877 791.2431 135.6695 96.0385 124.7773 80.8895 89.2069 199.3249 597.1472 117.5779 7594.0083 1210.7366 85.1862 7532.7837 70.2603 174.7762 81.0986 359.6575 121.656 129.8159 30.0846 ω-Muricholic acid 5.9595 6.9344 53.0643 40.2362 12.4597 99.0888 15.7139 11.3231 132.2215 43.8776 6.4026 9.3088 11.359 59.2234 12.9874 26.2232 17.4653 9.6262 17.6551 23.4793 45.6611 6.0247 23.0287 14.331 17.5887 75.1432 19.89 15.6352 87.8894 14.8591 15.9703 28.6824 7.2872 37.2526 2418.701 115.1549 37.6571 10.4472 13.9597 9.3385 45.414 689.2614 49.639 4.8514 117.9566 32.5764 203.1241 5.0648 26.5803 200.7422 14.3124 16.8901 14.1425 29.9959 42.745 21.2363 32.5017 21.9672 2054.7381 184.5231 23.5446 39.7061 279.0899 79.9073 3.2219 35.5768 20.9735 3038.2365 10.2622 22.568 36.688 2.7089 29.4403 17.6801 12.1033 34.7109 7.1881 37.4936 55.0165 50.6683 18.6727 71.3259 216.2067 16.692 7.0552 43.5549 20.5004 19.161 37.4562 387.3742 27.6791 233.1722 80.5745 34.9457 20.6438 106.7493 369.0608 27.071 15.0891 85.839 58.1818 105.9898 72.9745 22.8204 6.3866 223.8171 15.0547 30.8107 30.0645 224.4148 9.8326 196.6284 592.1234 6.309 74.1768 49.5178 48.4349 53.9499 171.6606 119.169 87.2295 1517.0585 91.1302 266.5095 64.3517 25.5884 20.4117 45.8981 14.3946 839.9486 19.1199 27.3835 206.9747 96.414 14.5804 28.1526 132.3397 33.726 28578.914 103.4859 8.6693 324.8678 5.2628 23.9085 9.8097 129.0711 24.4155 29.0369 592.8008 Glycoursodeoxycholic acid 7.8371 11.3794 22.8302 14.4488 55.7692 7.0599 14.6284 64.433 14.6097 16.6607 10.8755 10.9243 13.1515 18.2613 10.2442 19.793 20.039 13.548 26.8618 19.8104 21.329 8.315 20.5901 33.8648 14.6691 48.0586 10.848 13.1492 22.9112 14.8483 18.8147 11.8149 12.7079 18.7115 28.6858 9.2135 10.3326 14.5814 8.3022 14.0359 23.5269 12.7114 9.6436 10.784 19.6017 18.6137 17.4604 11.35 12.51 27.6886 12.0712 10.8158 19.9731 11.3585 13.4388 14.8928 9.3402 14.9048 33.5605 14.795 16.9302 14.512 23.1736 14.043 6.962 13.4418 19.6422 26.4505 14.9683 23.0034 18.5216 6.9645 15.6381 14.8702 13.8095 24.968 14.4391 11.2953 20.408 20.5339 9.3107 9.4417 24.9121 8.9906 21.1739 13.8369 21.6761 28.7262 37.6016 37.9013 16.3266 15.3191 7.4978 12.2166 10.5493 16.7232 25.2974 15.2079 25.4857 11.6119 16.1009 30.2577 8.4521 13.7381 11.0851 12.4226 13.1081 13.6067 8.2472 24.1931 9.6995 17.3716 51.1315 14.3357 37.5572 9.2211 13.972 23.852 10.6961 13.9726 17.0733 24.3243 22.9772 8.7424 13.0403 8.5572 7.9191 13.9392 12.8474 52.4198 7.9544 11.8935 11.8861 13.0586 9.4241 14.6793 12.3486 16.5933 232.809 14.3243 14.7643 16.2125 11.8808 12.6076 12.3834 13.4729 18.0578 16.0129 568.0527 Glycohyodeoxycholic acid 35.1747 43.4198 113.3903 76.7153 36.4176 126.2191 52.6397 47.3103 129.3439 77.9021 48.0604 15.8438 21.5031 105.4673 13.4889 24.3877 25.3685 15.8483 51.3376 115.0719 118.4776 35.9724 78.888 80.8675 113.2046 225.9526 34.7389 48.5197 178.2401 58.9097 32.181 79.4012 21.1951 78.8193 90.5641 47.2416 73.8364 37.3032 69.4769 42.8143 129.3944 56.861 62.5038 26.9482 53.7337 33.1203 153.1237 20.0891 32.1225 81.5955 66.9163 33.7548 20.7168 138.1765 121.4831 18.3091 49.7794 27.019 76.8179 165.3526 25.7804 144.0459 133.1054 186.6146 12.4578 57.6608 69.5297 77.105 47.8446 52.2487 69.6727 11.9606 116.901 82.6401 33.9475 70.5731 19.5336 119.7178 25.0163 45.8705 41.4571 92.4726 75.1205 124.1257 78.6823 107.5298 193.7071 27.8752 111.1762 228.3508 42.9491 33.5648 109.4867 85.9389 47.286 79.1562 316.5174 64.5313 72.4058 113.8785 247.5846 16.0498 73.2829 29.8403 28.7231 137.8923 51.374 40.5504 44.3097 83.0743 15.0983 69.5094 14.0586 31.8501 63.8145 20.5842 104.7367 28.7266 33.6749 74.5036 31.5427 31.6305 418.7661 107.6656 33.1397 81.8649 69.2972 399.1633 61.8114 26.2002 46.9665 78.413 270.5986 28.4446 34.9838 67.7058 138.7232 50.0259 215.5251 114.2421 76.9226 71.3779 43.4295 65.2801 33.1316 50.6717 42.6614 94.506 253.9071 α-Muricholic acid 55.7212 101.7319 42.7087 8.462 100.2899 63.5735 79.0449 122.1057 3179.8755 120.7362 79.12 1.2346 109.2919 183.5167 4.929 66.5022 5.5683 2.9033 85.5677 329.9888 4.7837 11.3443 127.6259 24.1232 23.8748 162.3105 33.8418 14.738 8.5911 11.3658 7.3698 141.4593 0.4157 111.0059 0.9306 6.8604 5.9309 12.9924 6.1939 79.4699 3.0572 328.7491 10.9233 35.1616 535.074 80.8512 37.6053 37.6108 58.4496 26.7195 40.9911 49.1622 77.9519 97.7983 84.6104 39.8149 118.0051 104.621 9111.5736 5.5098 85.4165 112.7992 34.2065 8.3697 0.6286 1.7712 1.6939 329.8185 158.0372 14.7781 20.5013 0.2486 4.8881 10.4782 57.0892 161.8501 50.1009 2.9889 158.825 77.1503 34.5328 3.0187 56.8863 96.1973 9.3007 114.8811 5.2378 18.0513 124.5699 1.7015 34.7294 82.4647 56.1932 22.8983 2.6775 2.3502 2.1973 8.9285 40.785 135.7297 411.2445 70.5266 6.3115 33.3116 10.7667 184.0873 36.2843 8.1881 2.3522 102.7146 32.4416 78.77 38.4433 17.3881 221.2195 10.6348 1705.69 6.63 32.9782 72.5685 1.0046 36.8273 231.4415 58.0852 33.4272 45.4701 28.2445 59.7166 58.7945 37.7882 136.3807 32.0072 3.2559 0.4273 64.2672 1003.5385 27.7083 16.8801 62.7543 501.7588 36.1933 134.8915 9.8211 1.059 10.1465 145.7432 15.2421 78.0397 5014.5585 Glycocholic acid 4.8709 3.1128 11.7122 33.8701 12.2886 38.2274 8.7221 31.6851 28.5234 5.8112 8.1556 11.3223 30.7153 38.0926 13.2276 7.3886 27.5112 20.7128 64.5782 44.8912 76.8758 3.8613 36.3562 28.5451 16.5169 109.4815 19.3068 16.3111 60.981 14.9723 36.2669 58.9752 1.3881 70.5007 728.0298 32.6578 4.4274 21.7128 31.0304 19.7055 167.4501 274.8403 11.6614 9.9813 26.5941 15.5248 103.7608 2.144 14.3801 50.4786 5.5295 6.9753 17.2107 3.409 7.3306 14.2831 53.7201 13.8487 559.2373 48.5583 7.0635 22.7882 90.596 15.3717 0.007 5.0106 35.5404 973.111 17.6211 5.0009 47.5905 1.0155 94.778 15.1163 27.3518 70.8701 41.0337 4.6009 95.1882 189.8183 43.1214 12.266 442.238 3.9382 113.3038 65.9459 102.1572 33.4431 9.9473 1296.2606 93.7419 42.4569 37.8346 49.1811 18.7104 62.02 609.9689 48.0603 72.3729 70.3611 64.1617 233.3187 75.3392 30.3219 12.6314 820.938 54.9396 35.3551 45.9482 311.3771 3.7639 99.9724 1033.9996 3.2227 238.919 16.3594 261.353 30.9963 719.2902 126.2764 22.7168 1615.8415 119.4276 159.3649 63.7242 115.1779 2.8305 21.5997 31.7202 2058.895 24.7635 9.1669 47.3524 246.1637 12.3301 32.9183 57.2729 20.1567 9036.337 94.6442 28.7826 346.5169 7.7636 65.0694 2.7101 7.9673 4.4002 42.6612 18.3422 β-Muricholic acid 9.9617 7.7857 28.0008 33.0103 17.4287 268.8587 14.0373 102.4658 274.4063 5.5994 15.9301 8.5239 26.9374 499.565 14.319 9.8978 28.3129 19.1875 42.4892 90.5717 63.1193 18.028 61.7356 15.447 29.8098 157.1208 44.254 15.9802 107.5408 816.1731 35.5131 1285.171 0.7436 133.0955 1073.1232 110.7939 126.8668 20.0568 29.1833 58.5565 423.1977 6.0803 6.4637 15.2545 1.1335 26.9765 684.322 10.4285 25.9797 110.7565 18.1889 8.5526 7.558 7.9218 36.2182 48.6133 30.8465 12.1424 123.7775 16.4577 4.3333 72.4112 150.9721 28.3409 0.1646 8.3289 53.8739 212.2307 25.0583 4.7352 66.4319 0.2604 985.8117 154.3454 32.0851 73.1212 13.7905 5.145 36.7154 65.2763 64.4277 4.9669 105.1802 6.6677 1055.6295 108.6185 616.7016 166.146 1278.0305 406.3275 79 242.6439 83.6362 43.6787 58.1171 1820.9374 269.7756 38.869 57.9551 994.7659 11.0952 267.7068 10.9321 24.5915 9.7928 10.6216 50.1354 1941.0987 2025.4778 65.0403 8.0658 231.9719 1282.9629 7.9798 152.688 14.116 22.6286 1521.1001 108.0377 88.4348 927.8797 204.3208 76.3507 119.8754 23.7525 13.209 10.2407 1437.3771 36.4648 131.3442 52.3812 13.4195 77.6548 11.6294 6.0376 9.9417 3117.5788 18.2091 2444.6308 51.8648 962.732 1183.1345 292.3205 66.2372 27.3891 0.9639 21.6079 34.6016 0.1072 Taurochenodeoxycholic acid 22.0065 36.6176 63.5703 21.2229 47.8282 49.3776 23.7776 20.3433 25.9773 28.6095 20.4519 14.4161 39.0278 20.7782 14.5284 24.3789 24.2032 18.4164 38.9168 40.9064 19.6404 25.1881 32.6905 24.7541 31.7701 37.9112 16.8309 42.4794 57.734 21.9228 20.9661 25.7565 22.0865 54.5073 17.912 20.8753 27.418 15.3609 12.995 21.68 22.6551 29.8831 23.3172 147.8427 33.9688 24.8363 24.1675 59.2128 41.5885 22.0529 17.1752 21.4968 27.9899 73.484 57.6456 21.7838 62.9396 26.3753 28.7221 81.8318 25.3615 48.932 49.0956 15.9272 12.1294 24.9419 33.2326 27.4493 24.4811 21.495 21.7481 11.9305 33.8525 25.3187 23.3369 29.7004 17.5918 27.9926 54.7526 19.672 13.2576 24.3999 23.4341 37.6102 15.6028 18.0314 16.2811 27.0779 20.9849 26.148 22.1205 69.3984 31.326 17.1544 13.8135 20.5538 27.375 23.8961 50.283 15.2959 23.306 72.2663 21.0466 37.3923 15.5353 28.5407 34.4024 19.9034 12.7218 12.869 17.2489 31.0846 47.6275 17.7227 16.8103 37.3183 24.8443 14.0566 13.9629 25.1066 19.9294 22.4173 25.9829 35.9574 31.4115 20.2473 24.3404 40.7656 26.8069 26.0627 14.0083 19.0169 31.8928 28.3127 20.5281 31.8729 41.6039 22.3089 127.0054 23.3775 21.0638 79.2122 19.0308 13.2127 30.4095 40.3445 22.8203 16.225 20.9475 Taurodeoxycholic acid 56.8709 56.295 325.9289 128.0525 164.3199 1991.1589 104.5416 398.0777 796.529 30.4578 65.0777 38.0818 75.5624 1312.5877 69.4422 55.6794 118.3115 59.4364 124.3601 178.0788 293.3051 57.1792 240.6544 227.4073 59.4428 216.2419 142.7305 137.4198 372.7304 200.7982 312.1573 782.2066 7.9375 364.2485 3219.4629 267.6527 86.9939 129.0425 160.0359 55.7298 2604.4101 1291.8484 50.5885 57.7112 265.7865 83.9181 767.5654 61.2858 92.5267 166.8771 63.318 40.5776 46.6185 54.241 131.4371 147.0762 127.4396 55.879 5209.6342 354.1772 38.9775 213.6677 1492.3664 165.7802 4.3121 17.533 383.9864 3527.1498 81.184 41.5453 553.8883 3.6015 957.2605 131.1492 130.2351 128.8763 108.6223 32.9678 82.37 379.2685 194.8669 42.8758 438.8889 20.3138 1355.9189 630.692 540.0044 505.2612 3622.0278 2253.4111 311.8508 939.4023 261.5068 113.2994 670.8235 289.3902 1927.5957 133.6156 298.7631 632.4522 45.5203 872.6786 342.5728 91.8492 116.7747 3131.5764 256.8807 577.2755 888.3593 332.0197 38.1339 743.4089 6908.8117 48.5071 2549.1379 66.9089 1711.2577 1418.4165 440.316 563.3706 2189.1567 1646.655 134.8029 549.3007 211.3589 45.9811 43.8382 204.2064 135.1735 989.4721 173.1489 66.7217 371.1157 201.3085 35.4356 88.7744 558.2074 88.8645 18958.8301 221.8465 49.7331 5356.3476 27.6124 554.6004 26.4479 472.1997 44.7511 138.2982 953.4932 Cholic acid 15.8783 40.8108 124.0351 207.5533 119.1205 729.2601 59.7322 67.5054 65978.6633 41.5834 272.0737 57.3164 30.0867 170774.8174 295.1622 34.4944 103.3006 81.0615 165.8365 251.6422 1059.4323 150.9929 104.1223 72.1121 41.5828 3336.5259 381.7012 81.3411 1168.0627 98.7285 113.2507 31754.0388 27.0699 204.9018 8405.1263 73.6383 87.2283 54.4026 156.536 196.2973 2592.3677 93889.9604 85.2293 84.4153 64992.5087 117.6157 1203.7035 99.8488 52.5146 557.3601 64.0424 100.9573 37.9922 36.885 64.8986 589.5423 659.6301 150.4682 206035.8658 257.0122 49.8308 36.9767 434.7163 179.0165 9.1535 96.5382 669.031 10428.6045 102.2456 53.5532 178.196 6.8854 864.4528 46.7602 91.2994 296.2181 39.1258 3096.2666 493.6115 2497.6552 18.4387 210.1324 1511.88 69.4257 95.8181 176.7127 981.4234 49.7507 175.434 10105.9976 56.3284 170828.9503 111.6164 130.2933 78.0901 2329.9783 13027.2715 100.3596 47.4921 7875.1673 436.4352 2864.4187 479.641 316.2122 28.2344 236765.6215 64.2137 450.5949 175.9785 280.3065 29.9944 53990.9268 1998.2017 18.4907 60098.8303 253.9555 217263.6008 508.3674 754.2981 933.7667 899.0094 1894.6987 88.6052 1231.0017 118.1091 137.3526 76.34 413.8526 59.3735 953.4641 42182.6969 38.0252 1267.6885 1006.5389 33438.5494 146739.0549 6399.0605 69.396 30529.6651 248443.1985 8333.048 288036.1043 1086.3012 2150.2405 3485.014 17140.3066 379.1326 467.9827 927.7377 Ursodeoxycholic acid 6866.4876 6300.1646 37499.9131 40410.8879 36476.0812 78396.3282 42915.287 20346.0208 166901.9056 25660.4868 29956.4062 32759.2148 7095.3292 133636.766 95228.371 5583.7605 56624.7662 77629.6593 19776.9265 114302.1394 195028.7501 24937.5598 109742.2857 4539.6269 38664.3765 106715.0367 22314.6589 89803.5211 37613.9668 75231.311 3024.082 150805.5976 409.1541 73942.7825 98825.2572 10900.8811 28722.9051 6783.4556 37427.1461 125113.0699 131416.5771 2190.1866 89610.1572 15365.8631 8197.7798 22575.2156 104990.8623 115674.7543 28508.4809 14858.5049 26197.0507 56757.3515 5820.9749 31546.0585 19015.7615 64072.7893 106707.6888 48141.386 42672.2292 112933.8704 12980.6955 9506.2426 31621.0083 42158.7485 343.4905 29430.916 86461.6547 86865.06 44506.625 469.4821 51328.2751 197.0089 145565.5741 27784.2484 83552.9216 68118.1411 21645.0307 109395.4077 15559.7559 89664.3054 11722.5665 23486.6542 129200.9681 74224.2138 30820.1714 43214.8724 107661.9103 4459.3278 109333.4082 123950.995 29149.4065 83028.7567 60739.1795 9554.444 10376.5756 135497.0938 123316.0713 25694.0736 38831.2727 104405.5916 127604.9014 102828.5253 58837.5158 78862.75 1935.9102 5001.5271 22266.2171 42775.2542 87671.3833 16776.158 16982.5575 91062.4809 31621.5376 2000.0749 42862.2942 42695.294 13139.9884 21075.8851 10865.7633 96040.0716 64628.4253 65599.6676 203449.5056 66019.8194 43344.373 39648.1902 64795.4488 118960.4077 9946.9363 19432.5605 86156.5234 63018.5943 106150.8754 15831.3438 31677.0908 81045.0646 114706.9786 19189.6605 169367.8607 23803.1206 158682.8878 145039.3542 69829.7429 111452.1597 136680.9422 106.7224 22310.9424 149063.0727 26930.9198 Glycochenodeoxycholic acid 49.8287 37.7141 164.2077 136.9129 160.1702 460.3718 95.4861 209.7915 277.1984 71.2998 45.6405 67.1128 258.3746 163.248 113.9708 89.4375 60.6191 102.7583 355.2916 331.448 424.8327 44.404 232.3039 219.6234 151.3355 739.5764 130.0736 171.2146 542.0339 137.2046 169.1898 132.2278 13.8984 344.2734 7494.1557 407.3708 73.0656 145.8117 230.3968 93.1304 651.6893 1006.7877 100.586 151.8309 113.5572 140.6793 935.7622 47.1892 119.9864 474.7863 108.0583 50.7303 194.2413 73.5894 98.4587 263.1684 226.2324 141.409 6910.9047 675.702 86.7935 182.7276 1299.1213 250.9001 2.6178 23.5959 169.2679 4472.7051 178.4168 79.0936 571.0837 0.9696 702.6651 120.3254 181.7568 705.4014 231.612 51.6509 579.9524 959.1458 362.9067 85.9975 2456.2882 40.1557 468.1982 444.3824 398.4243 102.4894 874.3634 4967.4085 360.9241 153.0734 256.514 142.0438 202.8623 129.8306 3903.963 78.5992 253.7651 102.5381 486.634 1410.8882 603.0587 159.6842 127.2579 3251.3499 185.278 199.8655 361.7672 902.0725 36.1831 434.5586 8415.4733 56.3058 485.3966 116.9412 633.0815 378.1992 1567.6919 417.2017 384.3642 10514.2478 1034.2093 1023.1558 555.4635 215.4543 38.7539 210.186 213.4697 4964.8434 195.8322 72.0902 493.588 674.836 65.5942 173.7596 194.5325 101.7567 42980.3778 409.4232 94.8886 789.1453 37.1971 518.8746 32.4533 71.1151 49.3315 310.8116 0.2953 Glycodeoxycholic acid 25.9509 32.1116 16.7392 69.516 34.9485 228.5188 44.3216 204.7359 438.6402 14.7355 20.992 21.076 43.5586 985.156 99.7038 19.813 198.6194 22.8846 97.3259 90.381 181.6666 47.1891 124.3782 44.4116 57.3619 126.6338 193.5916 42.026 87.8163 389.8283 61.9412 4233.0234 1.4403 110.3578 7410.4928 400.1739 805.0222 43.9971 67.1443 153.8322 1150.0301 12.2331 25.1013 17.572 5.9647 45.9028 5469.7172 67.1914 23.6468 2083.1735 53.8414 12.6685 23.2203 39.4659 69.5448 110.7599 37.6554 20.3416 59.7905 12.4826 33.6426 65.7663 449.0003 52.726 0.9277 343.2389 298.5304 58.4194 58.4156 4.5542 2143.8581 0.224 6281.3716 947.6494 132.5021 172.8527 48.9529 5.8456 38.1863 185.405 31.6569 1.4822 189.4456 28.8305 3002.2431 374.5993 8898.0275 423.1331 18255.1405 435.4486 94.6802 452.9433 89.9101 79.3693 1222.6613 15524.4204 951.447 158.5639 51.0312 2607.1549 34.9406 832.2669 33.6161 152.8508 59.2498 9.3263 67.6407 1717.3717 21184.9333 32.5129 29.3238 364.2359 501.3551 40.3889 324.5114 43.356 25.9522 9042.4286 47.6711 39.6408 3015.9606 767.7982 206.7277 2032.5102 51.3176 23.395 13.8255 15060.1128 126.7887 59.2334 154.1998 27.8505 22.3147 16.9684 8.4352 22.3453 24813.9364 58.6352 782.6121 21.8627 4935.7203 1050.1751 1148.2154 852.9112 33.6717 18.4984 221.5522 80.6753 271.226 Taurolithocholic acid 226.9958 904.21 6944.3458 1621.6448 559.594 24485.0432 408.7773 272.994 559644.0315 2153.9995 446.6231 491.2701 1143.9239 171230.0896 980.3674 960.1127 4577.8565 345.6103 1755.1051 7134.583 906.6629 847.0219 460.045 603.1664 3456.6235 7981.8008 2106.5808 858.5279 3906.2151 1144.5697 331.9698 196035.4003 43.6977 250.2003 22602.8969 449.6551 1667.5379 381.0978 2846.37 483.5262 10228.4263 86420.9603 1241.8491 453.6893 113889.7208 1054.7823 10725.9286 611.332 643.4454 2383.8472 1353.5877 4536.5102 863.5493 1226.7394 1001.7932 1584.7295 1104.2229 1751.6362 256311.2393 21299.3549 861.2731 1047.9894 5130.6998 2841.6726 7.6658 3134.1895 1578.5359 28058.345 2292.9611 36.4224 1008.4887 11.2586 980.1626 1110.9118 509.4734 500.2986 89.0193 60428.0336 1220.7059 2114.654 386.0901 15512.4943 3338.4191 884.6432 424.788 2313.0411 4313.2294 198.1733 7508.6792 14940.6058 427.3043 262033.0582 1212.1261 1349.5305 1134.1768 10491.9395 127933.9164 406.1973 1095.1492 71984.144 4561.2022 900.9406 2834.7596 6341.954 160.1455 72090.1704 911.6031 1476.9113 1199.5005 1808.0709 301.3129 114160.0276 762.5251 34.8614 46749.839 466.2887 37003.6304 2852.4309 341.4544 2479.6134 38662.6291 2244.3972 5100.433 19468.0979 552.0095 2858.3047 936.5849 110342.1183 1178.7401 1093.2187 104164.2533 846.5621 20898.886 319.2303 4717.248 72229.9029 167181.198 2440.0661 208796.6 14534.6837 3548.452 425920.8506 621.7773 64103.0193 1114.6835 25219.8287 2694.1378 3449.7821 151.4409 Chenodeoxycholic acid 56.8773 34.7958 90.3569 196.6929 98.225 264.5826 74.5402 240.2523 203.9393 102.1168 69.3523 143.1287 797.1096 116.3129 149.5315 178.5229 109.8004 267.3627 1006.8973 1217.1543 737.7437 88.271 517.512 125.8963 419.235 3151.319 252.0692 153.5599 784.1847 597.8115 91.4305 98.8004 18.4504 654.9679 3604.5342 530.0735 106.7078 138.8507 308.9343 394.5887 921.1896 24.7659 93.505 343.2893 3.4744 268.3889 963.3209 48.7249 204.753 320.4513 257.0419 90.1198 345.4833 88.8118 173.6736 628.8733 371.3606 226.8774 708.3592 236.3232 69.1254 423.8613 734.7081 293.5298 4.5764 62.1803 113.9424 1608.8638 616.2485 93.7153 393.3138 3.4315 940.6659 116.0801 203.7047 2000.7192 137.3914 47.8085 1396.9932 771.6909 644.5071 30.0333 2937.6804 90.7452 439.7491 459.2498 2807.244 92.97 1931.0448 4232.6695 528.0923 19.8668 373.3453 254.309 110.8672 438.1946 2700.4247 113.2545 356.6095 146.9765 946.2531 2680.5656 76.1505 448.4326 76.5428 20.3142 228.4937 311.2968 284.0779 1255.2256 57.2368 254.3514 10693.3776 83.2974 151.4376 150.4133 33.1849 235.0495 2171.4618 511.0124 206.8143 6811.2152 4400.2073 1172.7921 384.1171 454.9225 78.2569 149.5074 426.4569 4466.6135 90.9752 77.9591 516.3557 256.716 17.2578 66.6733 209.3956 144.9997 26795.4831 147.846 301.1227 357.1937 168.8983 247.7834 62.7456 0.9896 66.6271 454.0908 0.0481 Deoxycholic acid 13.9157 1494.5292 1330.5059 299.0968 126.8615 1958.9605 64.8651 122.1651 298576.0445 82.9531 94.3131 78.8978 18.2824 278160.4903 112.7595 49.2494 202.8348 81.8182 76.475 140.298 462.3488 41.3249 70.8834 76.7705 66.3864 467.6474 136.6915 32.3451 1039.9357 848.7823 43.9551 23502.1759 18.5901 82.0257 3723.2471 122.1332 99.1238 39.0034 126.7904 80.4285 2087.6614 20560.206 33.3788 29.4748 26577.026 60.0834 3681.1794 66.8742 6.1685 405.7158 14.3333 112.3265 33.5604 385.4749 129.743 164.7023 124.5228 213.7691 179418.4718 702.8188 39.7471 64.836 1787.9967 271.2157 4.0737 172.5313 1192.208 3199.4526 146.9879 54.9907 815.7492 5.1408 382.4764 39.6203 95.3811 197.2437 42.8111 6270.9238 371.2129 708.9314 18.1445 317.1795 549.1434 64.2229 61.5599 1163.0819 1994.9809 222.4454 4908.9545 3885.505 210.3807 171695.972 138.214 65.7432 469.974 646.8001 10076.8307 190.9344 29.125 4976.0948 174.0822 1521.5476 6107.3206 203.2765 53.0124 487641.4382 38.4979 184.1489 106.4697 152.6251 15.0237 25223.0351 983.6591 27.8447 42127.407 131.7292 239256.178 791.3827 341.1784 322.7352 4388.3265 3076.6712 131.2572 1529.6203 151.1269 51.9954 58.219 3116.1704 30.0391 415.7824 32716.7029 41.5052 1009.5425 429.406 9790.1988 141099.6816 10978.7177 80.6995 10500.8159 14915.0835 769.6156 324224.5907 30.348 6271.9968 318.4474 1479.8204 350.9541 380.6262 2.2444 Glycolithocholic acid 23.641 25.9323 34.6532 56.6232 13.0524 65.3129 31.9609 29.3767 34.9449 23.9714 10.6846 30.2804 42.3454 31.8166 103.5767 19.0994 16.7224 29.303 151.6058 76.7099 136.2167 21.5376 325.6358 38.5586 25.7726 146.3378 22.6956 50.4352 56.7953 35.0404 22.4059 34.9735 1.9774 45.1693 102.4504 17.1049 14.91 23.7885 62.3927 59.5238 204.3721 2.8987 20.4503 18.9466 9.9756 98.8397 65.5085 60.2761 32.4813 87.1272 23.5811 16.2406 107.8021 20.9301 19.7422 53.5558 29.1236 31.269 13.4291 21.8168 156.4664 18.8937 69.9031 43.6952 0.7819 100.1082 35.5575 97.8247 43.3588 6.8745 274.4471 0.5551 112.0911 13.4802 17.0312 214.377 17.4117 14.3873 86.9122 62.905 23.6685 22.8511 67.7513 23.2907 144.8347 69.6161 748.9065 20.5822 252.5359 197.8943 86.6637 14.5903 17.9918 34.5231 62.3203 360.3605 143.482 31.1468 59.3132 31.0546 84.698 106.7297 67.5996 99.5629 40.4756 2.7826 57.0271 37.3979 86.0984 43.9102 8.7775 22.6214 50.9151 15.2381 24.5574 24.9473 7.4889 146.5171 24.5272 74.0323 133.8874 231.9418 242.958 69.4315 25.0672 29.2123 43.6848 22.42 27.8498 37.6369 18.156 20.8522 36.626 5.4402 5.2112 16.8779 129.7467 74.082 151.4678 3.157 46.5257 63.8083 13.0956 155.8511 15.9823 1.6912 13.8051 173.1981 0.153 Lithocholic acid 51143.3591 147348.0777 135164.5047 95220.9607 105682.7841 153054.5951 132033.1759 94135.8823 220398.7198 144532.6327 63108.7227 129367.0428 133002.6391 127199.1824 191818.5007 98498.7673 48890.6944 169337.9955 169281.46 196727.8966 567829.1789 74799.009 238341.9741 228192.3549 137902.9686 105833.0085 50589.8075 252287.7429 74965.809 68080.9941 44306.4861 171855.3153 2476.9186 202759.7726 220592.8308 32881.2018 114762.8309 53138.0218 87258.1048 210696.0368 177009.9709 1441.9521 208874.3366 86696.5459 13394.9919 98321.9025 193431.4199 307251.417 72806.6484 70822.2218 70509.0255 115791.8591 132521.4006 176726.931 73494.7319 170881.9059 201842.5932 65122.3206 21291.2955 252832.5513 248864.6554 37182.8568 75527.9796 236092.849 925.6711 109296.5087 112718.0967 146923.0367 247362.8348 30252.2813 121926.0179 1227.1274 316669.3987 97120.5361 147144.5595 184791.3966 139285.5431 155065.2937 178692.7871 160407.7551 34571.694 89096.9662 291638.9722 214352.0955 54427.7392 158528.6056 167580.7321 28357.3253 211733.7135 355903.6857 59370.5364 24351.1812 126524.161 55145.4161 119841.8273 220331.7695 139207.4044 101018.3809 143660.7477 96399.4367 208464.9421 189438.9053 215533.9851 301457.2818 26279.2931 129.6517 145971.7417 47594.3469 253318.5315 75674.4593 78247.5253 49543.0892 76649.0918 16701.5097 62026.5432 82643.3616 4570.8578 124660.6225 56872.3371 177810.1144 153511.3954 105051.7839 407542.4857 193360.5982 98938.69 75510.0644 80127.545 319783.7573 64844.3141 63973.6851 85448.6223 150938.9688 172189.4958 1445.7369 35500.9777 44147.9858 322323.7537 144416.8772 343988.6961 7597.0168 260154.3813 49149.2618 78473.2621 267976.4913 230896.5128 465.4697 97987.4946 373270.063 14.9558 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG pubchem ret time m/z Taurodehydrocholate No result 121933 509.2447238 Tauro-ω-Muricholic acid No result No result 3.53 514.2843934 Tauro-α-Muricholic acid No result 168408 3.77 514.2843934 Tauro-β-Muricholic acid No result 21124703 3.92 514.2843934 Tauroursodeoxycholic acid C16868 9848818 6.15 498.2894834 Taurocholic acid No result 6675 6.47 514.2843934 ω-Muricholic acid C17727 5283851 7.69 407.2802934 Glycoursodeoxycholic acid No result 12310288 7.81 448.3068434 Glycohyodeoxycholic acid No result 114611 7.98 448.3068434 α-Muricholic acid No result 119473 8.04 407.2802934 Glycocholic acid C01921 10140 8.01 464.3017634 β-Muricholic acid C17726 5283853 8.43 407.2802934 Taurochenodeoxycholic acid C05465 387316 8.87 498.2894834 Taurodeoxycholic acid No result 2733768 9.55 498.2894834 Cholic acid C00695 221493 10.69 407.2802934 Ursodeoxycholic acid C07880 31401 10.94 391.2853834 Glycochenodeoxycholic acid C05466 12544 11.32 448.3068434 Glycodeoxycholic acid C05464 3035026 11.95 448.3068434 Taurolithocholic acid C02592 439763 12.32 482.2945634 Chenodeoxycholic acid C02528 10133 12.57 391.2853834 Deoxycholic acid C04483 222528 12.65 391.2853834 Glycolithocholic acid C15557 115245 12.71 432.3119334 Lithocholic acid C03990 9903 13.15 375.2904734 METABOLITES_END #END