#METABOLOMICS WORKBENCH edta450_20210717_163730 DATATRACK_ID:2751 STUDY_ID:ST001910 ANALYSIS_ID:AN003107 PROJECT_ID:PR001204 VERSION 1 CREATED_ON August 18, 2021, 11:36 am #PROJECT PR:PROJECT_TITLE Metabolomic and lipidomic analysis of mouse microbiome-associated samples PR:PROJECT_SUMMARY This project includes metabolomic and lipidomic analysis of samples originated PR:PROJECT_SUMMARY from gnotobiotic mice. PR:INSTITUTE Brigham and Women’s Hospital PR:LAST_NAME Sungwhan PR:FIRST_NAME Oh PR:ADDRESS 60 Fenwood Rd, BTM 3016 PR:EMAIL sungwhan_oh@hms.harvard.edu PR:PHONE 6175255009 #STUDY ST:STUDY_TITLE Impact of host dietary BCAA to gut symbiont-derived lipid profile ST:STUDY_SUMMARY We analyzed mouse feces samples of C57BL/6 mice from diet intervention ST:STUDY_SUMMARY experiment. Briefly, mice were fed with BCAA-sufficient formulated diet ST:STUDY_SUMMARY (Testdiet 5CC7) for seven days, followed by BCAA-deficient formulated diet ST:STUDY_SUMMARY (Testdiet 58ZX) for the following seven days. Fecal sample were collected from ST:STUDY_SUMMARY mice at baseline (n=11), at day 7 (n=10) and at day 14 (n=10). ST:INSTITUTE Brigham and Women’s Hospital ST:LAST_NAME Sungwhan ST:FIRST_NAME Oh ST:ADDRESS 60 Fenwood Rd, BTM 3016 ST:EMAIL sungwhan_oh@hms.harvard.edu ST:PHONE 6175255009 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN Swiss-Webster #FACTORS #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 - baseline_#1 Datapoint:base RAW_FILE_NAME=BCAA_baseline_#1_10%.mzml SUBJECT_SAMPLE_FACTORS - baseline_#2 Datapoint:base RAW_FILE_NAME=BCAA_baseline_#2_10%.mzml SUBJECT_SAMPLE_FACTORS - baseline_#3 Datapoint:base RAW_FILE_NAME=BCAA_baseline_#3_10%.mzml SUBJECT_SAMPLE_FACTORS - baseline_#4 Datapoint:base RAW_FILE_NAME=BCAA_baseline_#4_10%.mzml SUBJECT_SAMPLE_FACTORS - baseline_#5 Datapoint:base RAW_FILE_NAME=BCAA_baseline_#5_10%.mzml SUBJECT_SAMPLE_FACTORS - baseline_#6 Datapoint:base RAW_FILE_NAME=BCAA_baseline_#6_10%.mzml SUBJECT_SAMPLE_FACTORS - baseline_#7 Datapoint:base RAW_FILE_NAME=BCAA_baseline_#7_10%.mzml SUBJECT_SAMPLE_FACTORS - baseline_#8 Datapoint:base RAW_FILE_NAME=BCAA_baseline_#8_10%.mzml SUBJECT_SAMPLE_FACTORS - baseline_#9 Datapoint:base RAW_FILE_NAME=BCAA_baseline_#9_10%.mzml SUBJECT_SAMPLE_FACTORS - baseline_#10 Datapoint:base RAW_FILE_NAME=BCAA_baseline_#10_10%.mzml SUBJECT_SAMPLE_FACTORS - baseline_#11 Datapoint:base RAW_FILE_NAME=BCAA_baseline_#11_10%.mzml SUBJECT_SAMPLE_FACTORS - BCAA_D7_#1 Datapoint:Day 7 RAW_FILE_NAME=BCAA_D7_#1_10%.mzml SUBJECT_SAMPLE_FACTORS - BCAA_D7_#2 Datapoint:Day 7 RAW_FILE_NAME=BCAA_D7_#2_10%.mzml SUBJECT_SAMPLE_FACTORS - BCAA_D7_#3 Datapoint:Day 7 RAW_FILE_NAME=BCAA_D7_#3_10%.mzml SUBJECT_SAMPLE_FACTORS - BCAA_D7_#4 Datapoint:Day 7 RAW_FILE_NAME=BCAA_D7_#4_10%.mzml SUBJECT_SAMPLE_FACTORS - BCAA_D7_#5 Datapoint:Day 7 RAW_FILE_NAME=BCAA_D7_#5_10%.mzml SUBJECT_SAMPLE_FACTORS - BCAA_D7_#6 Datapoint:Day 7 RAW_FILE_NAME=BCAA_D7_#6_10%.mzml SUBJECT_SAMPLE_FACTORS - BCAA_D7_#7 Datapoint:Day 7 RAW_FILE_NAME=BCAA_D7_#7_10%.mzml SUBJECT_SAMPLE_FACTORS - BCAA_D7_#8 Datapoint:Day 7 RAW_FILE_NAME=BCAA_D7_#8_10%.mzml SUBJECT_SAMPLE_FACTORS - BCAA_D7_#9 Datapoint:Day 7 RAW_FILE_NAME=BCAA_D7_#9_10%.mzml SUBJECT_SAMPLE_FACTORS - BCAA_D7_#10 Datapoint:Day 7 RAW_FILE_NAME=BCAA_D7_#10_10%.mzml SUBJECT_SAMPLE_FACTORS - BCAA_D14_#1 Datapoint:Day 14 RAW_FILE_NAME=BCAA_D14_#1_10%.mzml SUBJECT_SAMPLE_FACTORS - BCAA_D14_#2 Datapoint:Day 14 RAW_FILE_NAME=BCAA_D14_#2_10%.mzml SUBJECT_SAMPLE_FACTORS - BCAA_D14_#3 Datapoint:Day 14 RAW_FILE_NAME=BCAA_D14_#3_10%.mzml SUBJECT_SAMPLE_FACTORS - BCAA_D14_#4 Datapoint:Day 14 RAW_FILE_NAME=BCAA_D14_#4_10%.mzml SUBJECT_SAMPLE_FACTORS - BCAA_D14_#5 Datapoint:Day 14 RAW_FILE_NAME=BCAA_D14_#5_10%.mzml SUBJECT_SAMPLE_FACTORS - BCAA_D14_#6 Datapoint:Day 14 RAW_FILE_NAME=BCAA_D14_#6_10%.mzml SUBJECT_SAMPLE_FACTORS - BCAA_D14_#7 Datapoint:Day 14 RAW_FILE_NAME=BCAA_D14_#7_10%.mzml SUBJECT_SAMPLE_FACTORS - BCAA_D14_#8 Datapoint:Day 14 RAW_FILE_NAME=BCAA_D14_#8_10%.mzml SUBJECT_SAMPLE_FACTORS - BCAA_D14_#9 Datapoint:Day 14 RAW_FILE_NAME=BCAA_D14_#9_10%.mzml SUBJECT_SAMPLE_FACTORS - BCAA_D14_#10 Datapoint:Day 14 RAW_FILE_NAME=BCAA_D14_#10_10%.mzml #COLLECTION CO:COLLECTION_SUMMARY Fecal pellets (20-40mg) were collected and extracted by two phase extraction of CO:COLLECTION_SUMMARY MTBE-MeOH-water. CO:SAMPLE_TYPE Feces #TREATMENT TR:TREATMENT_SUMMARY BCAA-sufficient (2.7% combined Leu, Ile and Val), formulated diet was given for TR:TREATMENT_SUMMARY first 7 days, followed by BCAA-deficient formulated diet. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Samples were extracted by two phase extraction of MTBE-MeOH-water. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Reverse-phase C18 CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Agilent Eclipse C18 (75 x 4.6mm, 1.8um) CH:FLOW_GRADIENT ACN:2-propanol:water=65:25:10 to 10:80:10, 0.05% formic acid CH:FLOW_RATE 600uL/min CH:COLUMN_TEMPERATURE 40 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS spray voltage, 3kV sheath gas, 60AU auxiliary gas, 15AU capillary temperature, MS:MS_COMMENTS 320°C probe heater temperature, 400°C mean collision energy, 22.5AU. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS count per second MS_METABOLITE_DATA_START Samples baseline_#1 baseline_#2 baseline_#3 baseline_#4 baseline_#5 baseline_#6 baseline_#7 baseline_#8 baseline_#9 baseline_#10 baseline_#11 BCAA_D7_#1 BCAA_D7_#2 BCAA_D7_#3 BCAA_D7_#4 BCAA_D7_#5 BCAA_D7_#6 BCAA_D7_#7 BCAA_D7_#8 BCAA_D7_#9 BCAA_D7_#10 BCAA_D14_#1 BCAA_D14_#2 BCAA_D14_#3 BCAA_D14_#4 BCAA_D14_#5 BCAA_D14_#6 BCAA_D14_#7 BCAA_D14_#8 BCAA_D14_#9 BCAA_D14_#10 Factors Datapoint:base Datapoint:base Datapoint:base Datapoint:base Datapoint:base Datapoint:base Datapoint:base Datapoint:base Datapoint:base Datapoint:base Datapoint:base Datapoint:Day 7 Datapoint:Day 7 Datapoint:Day 7 Datapoint:Day 7 Datapoint:Day 7 Datapoint:Day 7 Datapoint:Day 7 Datapoint:Day 7 Datapoint:Day 7 Datapoint:Day 7 Datapoint:Day 14 Datapoint:Day 14 Datapoint:Day 14 Datapoint:Day 14 Datapoint:Day 14 Datapoint:Day 14 Datapoint:Day 14 Datapoint:Day 14 Datapoint:Day 14 Datapoint:Day 14 C34 BfaGC dibranched 5434367 7237111 5778951 4579063 22892670 3757826 3582251 6267798 1400321 2234868 3396405 65217902 4759977 5699312 5490576 5272463 9678110 46618790 6399644 7483021 8688415 1463389 4070242 33697245 5507241 1394789 7840526 7946743 15865819 8016264 5815258 C34 BfaGC monobranched 4095033 3962769 6010079 3815739 13367626 7047467 3371191 3777814 1265656 1545427 2381695 32328750 2110210 2180524 2384426 2144872 3237233 33067577 1878065 3240078 1963240 1067313 3433270 30892948 5387131 1155453 5669929 4027317 11699132 5883695 5265536 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention time m/z C34 BfaGC dibranched 8.26 762.57 C34 BfaGC monobranched 8.35 762.57 METABOLITES_END #END