#METABOLOMICS WORKBENCH STUDY_ID:ST000277 ANALYSIS_ID:AN000442 PROJECT_ID:PR000221 VERSION 1 CREATED_ON 2016-09-17 #PROJECT PR:PROJECT_TITLE Pouchitis Studies PR:PROJECT_TYPE Bile acid analysis (colon contents/plasma) PR:PROJECT_SUMMARY Using metabolomics to investigate pouchitis PR:INSTITUTE Stanford University PR:DEPARTMENT Gastroenterology and Hepatology PR:LABORATORY Habtezion Lab PR:LAST_NAME Habtezion PR:FIRST_NAME Aida PR:ADDRESS Stanford, CA PR:EMAIL aida.habtezion@stanford.edu PR:PHONE 650-736-5555 #STUDY ST:STUDY_TITLE Pouch metabolome ST:STUDY_TYPE Bile acid analysis (colon contents/plasma) ST:STUDY_SUMMARY The goal of the study was to compare the influence of Ileal pouch-anal ST:STUDY_SUMMARY (IPAA) surgical treatment on patients with ulcerative colitis (UC) vs those ST:STUDY_SUMMARY familial adenomatous polyposis (FAP). Stool samples were obtained at the time ST:STUDY_SUMMARY clinic visit, immediately frozen and stored at -80oC until the assay. There ST:STUDY_SUMMARY no exclusion criteria. ST:INSTITUTE University of Michigan ST:DEPARTMENT Gastroenterology and Hepatology ST:LABORATORY Habtezion Lab(Stanford University) ST:LAST_NAME Sim ST:FIRST_NAME Davis ST:ADDRESS Stanford, CA ST:EMAIL dsim1@stanford.edu ST:PHONE 650-725-6511 ST:NUM_GROUPS 6 ST:TOTAL_SUBJECTS 15 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:SPECIES_GROUP Human #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - S00015882 Condition:FAP + IPAA | Taking antibiotics:NO | Taking probiotics:NO SUBJECT_SAMPLE_FACTORS - S00015883 Condition:FAP + IPAA | Taking antibiotics:NO | Taking probiotics:NO SUBJECT_SAMPLE_FACTORS - S00015884 Condition:FAP + IPAA | Taking antibiotics:NO | Taking probiotics:NO SUBJECT_SAMPLE_FACTORS - S00015885 Condition:FAP + IPAA | Taking antibiotics:NO | Taking probiotics:NO SUBJECT_SAMPLE_FACTORS - S00015887 Condition:UC + IPAA | Taking antibiotics:NO | Taking probiotics:NO SUBJECT_SAMPLE_FACTORS - S00015888 Condition:UC + IPAA | Taking antibiotics:NO | Taking probiotics:NO SUBJECT_SAMPLE_FACTORS - S00015890 Condition:UC + IPAA | Taking antibiotics:NO | Taking probiotics:NO SUBJECT_SAMPLE_FACTORS - S00015891 Condition:UC + IPAA | Taking antibiotics:NO | Taking probiotics:NO SUBJECT_SAMPLE_FACTORS - S00015892 Condition:UC + IPAA | Taking antibiotics:NO | Taking probiotics:NO SUBJECT_SAMPLE_FACTORS - S00015893 Condition:UC + IPAA | Taking antibiotics:NO | Taking probiotics:NO SUBJECT_SAMPLE_FACTORS - S00015886 Condition:UC + IPAA | Taking antibiotics:NO | Taking probiotics:YES SUBJECT_SAMPLE_FACTORS - S00015889 Condition:UC + IPAA | Taking antibiotics:YES | Taking probiotics:NO SUBJECT_SAMPLE_FACTORS - S00015895 Condition:UC + IPAA | Taking antibiotics:YES | Taking probiotics:NO SUBJECT_SAMPLE_FACTORS - S00015894 Condition:UC + IPAA | Taking antibiotics:YES | Taking probiotics:YES #COLLECTION CO:COLLECTION_SUMMARY - CO:SAMPLE_TYPE Feces #TREATMENT TR:TREATMENT_SUMMARY - #SAMPLEPREP SP:SAMPLEPREP_SUMMARY - SP:SAMPLEPREP_PROTOCOL_FILENAME Bile-acids-2015-03-11.docx #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME - CH:COLUMN_NAME Waters Acquity BEH C18 (50 x 2.1mm, 1.7um) CH:METHODS_ID AQM041 CH:METHODS_FILENAME 2014-07-30-Bile_acid-full-BEH-C18-h.m.zip #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME MRC2 (University of Michigan) AN:ACQUISITION_PARAMETERS_FILE 2014-07-30-Bile_acid-full-BEH-C18-h.m.zip #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Agilent 6490 QQQ MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:ION_MODE NEGATIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS nmol/mg dry sample weight MS_METABOLITE_DATA_START Samples S00015882 S00015883 S00015884 S00015885 S00015887 S00015888 S00015890 S00015891 S00015892 S00015893 S00015886 S00015889 S00015895 S00015894 Factors Condition:FAP + IPAA | Taking antibiotics:NO | Taking probiotics:NO Condition:FAP + IPAA | Taking antibiotics:NO | Taking probiotics:NO Condition:FAP + IPAA | Taking antibiotics:NO | Taking probiotics:NO Condition:FAP + IPAA | Taking antibiotics:NO | Taking probiotics:NO Condition:UC + IPAA | Taking antibiotics:NO | Taking probiotics:NO Condition:UC + IPAA | Taking antibiotics:NO | Taking probiotics:NO Condition:UC + IPAA | Taking antibiotics:NO | Taking probiotics:NO Condition:UC + IPAA | Taking antibiotics:NO | Taking probiotics:NO Condition:UC + IPAA | Taking antibiotics:NO | Taking probiotics:NO Condition:UC + IPAA | Taking antibiotics:NO | Taking probiotics:NO Condition:UC + IPAA | Taking antibiotics:NO | Taking probiotics:YES Condition:UC + IPAA | Taking antibiotics:YES | Taking probiotics:NO Condition:UC + IPAA | Taking antibiotics:YES | Taking probiotics:NO Condition:UC + IPAA | Taking antibiotics:YES | Taking probiotics:YES 3a_7a_12a-trihydroxycholestanoic acid 0.1620 0.2160 14.4000 4.4220 4.5040 0.2490 0.1230 4.7100 4.6770 0.5220 4.5750 51.9660 24.5450 57.6870 a-Muricholic acid b-Muricholic acid 0.1560 0.3410 0.5500 0.1690 0.1610 1.7060 0.2590 0.0550 0.1890 0.3210 0.1100 0.1080 0.0580 Chenodeoxycholic acid 687.0080 513.0800 519.1920 1083.4450 921.4300 1090.1810 647.6750 675.1400 658.4180 1316.2760 767.6240 1074.0330 828.3380 Cholic acid 4.8710 1098.2060 1554.9200 453.6190 929.0780 898.2580 1440.8970 794.1250 563.2430 846.7350 1263.3300 117.6800 882.1740 939.1640 Deoxycholic acid 82.1460 198.5540 12.1970 142.9680 Glychocholic acid 1.5640 6.8180 685.3090 684.1840 601.5760 2.3160 4.2930 3.2720 307.2760 132.3350 4.6230 1822.0120 587.2050 42.9390 Glycochenodeoxycholic acid 2.0490 8.3150 162.5340 406.9800 478.8290 5.6330 7.9030 4.9330 199.9890 103.2610 3.9330 1258.6090 1015.6300 50.0120 Glycodeoxycholic acid 0.1080 1.2230 19.9230 Glycohyocholic acid 11.7990 11.4290 28.1420 3.1550 10.3870 3.9260 83.4410 72.9920 48.0220 Glycohyodeoxycholic acid Glycolithocholic acid Glycoursodeoxycholic acid 0.0810 1.8960 7.6280 45.0500 121.5770 0.0450 0.2600 0.5150 0.6140 7.8160 0.2270 1.8090 2.1970 7.2080 g-Muricholic acid (hyocholic acid) 0.0250 3.7380 8.5560 0.7740 3.5930 4.8630 3.9490 2.4850 1.0290 6.1250 7.3550 0.3040 1.2750 7.1060 Hyodeoxycholic acid 0.6910 0.3090 0.3470 0.4630 1.3850 0.3820 1.0970 0.8090 0.3190 0.3080 Isolithocholic acid 160.2470 14.3260 3.4130 101.2170 6.6440 20.5730 14.9650 0.3070 0.6090 5.1570 206.2200 22.2130 Lithocholic acid 132.6320 52.1950 4.9600 120.5720 0.9380 0.4660 4.2600 7.7870 1.0130 0.4220 2.9070 15.1100 1.6520 1.5580 Tauro-alpha-muricholic acid 1.3420 6.8610 18.5320 3.3020 17.8000 1.6950 5.1440 147.5310 44.4870 3.4970 3.1530 6.9330 2.2880 1.2300 Tauro-beta-muricholic acid 5.7020 2.4710 8.5590 5.4480 3.0290 7.7160 8.7800 5.9100 6.9170 5.3830 10.9150 9.2980 7.5680 3.4850 Taurochenodeoxycholic acid 1.9650 12.3640 760.9480 121.8610 134.2730 4.0130 4.9570 45.4690 365.7310 20.9160 3.0730 879.9540 522.6090 659.5630 Taurocholic acid 0.5480 15.2250 1346.2530 229.7940 190.4190 0.6380 3.7480 401.7330 462.8770 20.2480 2.9750 1710.9350 795.9280 1036.7850 Taurodeoxycholic acid 0.0310 2.3470 3.4880 0.0660 0.0220 0.0090 0.2320 0.0270 0.4080 0.4050 TAUROHYODEOXYCHOLIC ACID 0.0320 5.1810 6.0790 5.5180 9.8880 0.0250 0.1110 6.2810 0.6350 0.5260 0.1500 0.6090 0.2090 2.3360 Taurolithocolic acid 1.1460 0.2850 2.4430 3.5810 0.2490 0.6870 0.3310 0.1860 1.0350 0.7610 0.2390 Ursodeoxycholic acid 14.2590 344.2710 257.3200 94.5420 632.2400 21.2540 27.0190 755.4900 23.8710 225.3950 80.2880 1.0790 2.6130 17.2360 w-Muricholic acid 1.4850 300.8790 817.3350 27.3670 646.0030 2.7710 642.3860 999.1270 754.6500 403.3060 540.7300 0.7900 4.1230 0.9600 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type 3a,7a,12a-trihydroxycholestanoic acid 122312 C04722 THCA UM_Target_ID a-Muricholic acid 5283852 C17647 aMCA UM_Target_ID b-Muricholic acid 5283853 C17726 bMCA UM_Target_ID Chenodeoxycholic acid 10133 C02528 CDCA UM_Target_ID Cholic acid 221493 C00695 CA UM_Target_ID Deoxycholic acid 222528 C04483 DCA UM_Target_ID Glychocholic acid 10140 C01921 GCA UM_Target_ID Glycochenodeoxycholic acid 12544 C05466 GCDCA UM_Target_ID Glycodeoxycholic acid 18602029 C05464 GDCA UM_Target_ID Glycohyocholic acid 13955647 GHCA UM_Target_ID Glycohyodeoxycholic acid 114611 GHDCA UM_Target_ID Glycolithocholic acid 115245 C15557 GLCA UM_Target_ID Glycoursodeoxycholic acid 12310288 GUDCA UM_Target_ID g-Muricholic acid (hyocholic acid) 92805 C17649 HCA UM_Target_ID Hyodeoxycholic acid 5283820 C15517 HDCA UM_Target_ID Isolithocholic acid 164853 C17658 iLCA UM_Target_ID Lithocholic acid 9903 C03990 LCA UM_Target_ID Tauro-alpha-muricholic acid 168408 TaMCA UM_Target_ID Tauro-beta-muricholic acid 21124703 TbMCA UM_Target_ID Taurochenodeoxycholic acid 387316 C05465 TCDCA UM_Target_ID Taurocholic acid 6675 C05122 TCA UM_Target_ID Taurodeoxycholic acid 2733768 C05465 TDCA UM_Target_ID TAUROHYODEOXYCHOLIC ACID 119046 THDCA UM_Target_ID Taurolithocolic acid 439763 C02592 TLCA UM_Target_ID Ursodeoxycholic acid 31401 C07880 UDCA UM_Target_ID w-Muricholic acid 5283851 C17727 wMCA UM_Target_ID METABOLITES_END #END