#METABOLOMICS WORKBENCH nhungnp_20250908_195408 DATATRACK_ID:6400 STUDY_ID:ST004251 ANALYSIS_ID:AN007074 PROJECT_ID:PR002680 VERSION 1 CREATED_ON October 3, 2025, 9:15 am #PROJECT PR:PROJECT_TITLE Metagenomic and metabolomic analyses of fecal samples from civet-digested coffee PR:PROJECT_TITLE in Vietnam PR:PROJECT_SUMMARY Civet-digested coffee originates from the feces of civets that consume coffee PR:PROJECT_SUMMARY cherries, where microbial fermentation in the gastrointestinal tract imparts PR:PROJECT_SUMMARY distinctive flavor attributes, thereby enhancing its global reputation and PR:PROJECT_SUMMARY market value. Despite its worldwide fame, civet coffee remains scarce in PR:PROJECT_SUMMARY Vietnam, where strong consumer demand has led to widespread adulteration and the PR:PROJECT_SUMMARY exploitation of captive civets for production. To address this context, the PR:PROJECT_SUMMARY present study characterized the gut microbiota involved in the fermentation of PR:PROJECT_SUMMARY ingested coffee beans and the associated secondary metabolites in Vietnamese PR:PROJECT_SUMMARY civets, with the main aim to elucidate the underlying microbial and biochemical PR:PROJECT_SUMMARY mechanisms. Fecal samples were collected under two dietary conditions: one in PR:PROJECT_SUMMARY which civets received a standardized diet of 150 g of food containing 20% PR:PROJECT_SUMMARY protein, 6% fiber, and 0.4%–1.5% lysine, and the other one where coffee PR:PROJECT_SUMMARY cherries were added to their diet. Integrated metagenomic and metabolomic PR:PROJECT_SUMMARY analyses revealed clear distinctions between the two groups. PR:INSTITUTE University of Science and Technology of Hanoi PR:DEPARTMENT Life Sciences PR:LABORATORY BEAM PR:LAST_NAME Nguyen PR:FIRST_NAME Nhung Phuong PR:ADDRESS 18 Hoang Quoc Viet, Hanoi, Hanoi, 11355, Vietnam PR:EMAIL nguyen-phuong.nhung@usth.edu.vn PR:PHONE +84-0865309954 PR:FUNDING_SOURCE University of Science and Technology of Hanoi, Vietnam Academy of Science and PR:FUNDING_SOURCE Technology, project number USTH.GED.01/24-25 PR:CONTRIBUTORS Tam Thi Thanh Tran , Oanh Thi Kieu Nguyen, Phuong Hanh Hoang, Nhung Phuong PR:CONTRIBUTORS Nguyen, Huong Thi Mai To, Hoa Quynh Nguyen #STUDY ST:STUDY_TITLE Metagenomic and metabolomic analyses of fecal samples from civet-digested coffee ST:STUDY_TITLE in Vietnam ST:STUDY_SUMMARY Civet-digested coffee originates from the feces of civets that consume coffee ST:STUDY_SUMMARY cherries, where microbial fermentation in the gastrointestinal tract imparts ST:STUDY_SUMMARY distinctive flavor attributes, thereby enhancing its global reputation and ST:STUDY_SUMMARY market value. Despite its worldwide fame, civet coffee remains scarce in ST:STUDY_SUMMARY Vietnam, where strong consumer demand has led to widespread adulteration and the ST:STUDY_SUMMARY exploitation of captive civets for production. To address this context, the ST:STUDY_SUMMARY present study characterized the gut microbiota involved in the fermentation of ST:STUDY_SUMMARY ingested coffee beans and the associated secondary metabolites in Vietnamese ST:STUDY_SUMMARY civets, with the main aim to elucidate the underlying microbial and biochemical ST:STUDY_SUMMARY mechanisms. Fecal samples were collected under two dietary conditions: one in ST:STUDY_SUMMARY which civets received a standardized diet of 150 g of food containing 20% ST:STUDY_SUMMARY protein, 6% fiber, and 0.4%–1.5% lysine, and the other one where coffee ST:STUDY_SUMMARY cherries were added to their diet. A clear differentiation was displayed between ST:STUDY_SUMMARY the metabolomic profiles associated with the coffee-cherry and normal diets. ST:STUDY_SUMMARY Metabolomic profiling identified 46 metabolites across both ionization modes, ST:STUDY_SUMMARY and strong correlations were observed between microbial genera and metabolite ST:STUDY_SUMMARY profiles. Specifically, 6−Hydroxyangolensic acid methyl ester, ST:STUDY_SUMMARY 4−Aminobenzoic acid and caffeine were more abundant in civets on a ST:STUDY_SUMMARY coffee-cherry diet, meanwhile the other nine metabolites were more prevalent in ST:STUDY_SUMMARY the normal diet. Overall, the findings demonstrate that specific fecal ST:STUDY_SUMMARY metabolites were closely associated with diet-driven variations in the civet gut ST:STUDY_SUMMARY microbiota. ST:INSTITUTE University of Science and Technology of Hanoi ST:DEPARTMENT Life Sciences ST:LABORATORY BEAM ST:LAST_NAME Nguyen ST:FIRST_NAME Nhung Phuong ST:ADDRESS 18 Hoang Quoc Viet ST:EMAIL nguyen-phuong.nhung@usth.edu.vn ST:PHONE +84-0865309954 ST:NUM_GROUPS 2 ST:TOTAL_SUBJECTS 18 ST:NUM_FEMALES 18 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Paradoxurus hermaphroditus SU:TAXONOMY_ID 71117 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 A18 A18.T1 Diet:Coffee-cherry diet | Sample source:Civet feces RAW_FILE_NAME(Raw data file name)=20240627_a18t1-1.abf; RAW_FILE_NAME(Raw data file name)=20240627_a18t1-2.abf; RAW_FILE_NAME(Raw data file name)=20240627_a18t1-3.abf SUBJECT_SAMPLE_FACTORS A18 A18.T2 Diet:Normal diet | Sample source:Civet feces RAW_FILE_NAME(Raw data file name)=20240627_a18t2-1.abf; RAW_FILE_NAME(Raw data file name)=20240627_a18t2-2.abf; RAW_FILE_NAME(Raw data file name)=20240627_a18t2-3.abf SUBJECT_SAMPLE_FACTORS A19 A19.T1 Diet:Coffee-cherry diet | Sample source:Civet feces RAW_FILE_NAME(Raw data file name)=20240627_a19t1-1.abf; RAW_FILE_NAME(Raw data file name)=20240627_a19t1-2.abf; RAW_FILE_NAME(Raw data file name)=20240627_a19t1-3.abf SUBJECT_SAMPLE_FACTORS A19 A19.T2 Diet:Normal diet | Sample source:Civet feces RAW_FILE_NAME(Raw data file name)=20240627_a19t2-1.abf; RAW_FILE_NAME(Raw data file name)=20240627_a19t2-2.abf; RAW_FILE_NAME(Raw data file name)=20240627_a19t2-3.abf SUBJECT_SAMPLE_FACTORS B12 B12.T1 Diet:Coffee-cherry diet | Sample source:Civet feces RAW_FILE_NAME(Raw data file name)=20240627_b12t1-1.abf; RAW_FILE_NAME(Raw data file name)=20240627_b12t1-2.abf; RAW_FILE_NAME(Raw data file name)=20240627_b12t1-3.abf SUBJECT_SAMPLE_FACTORS B12 B12.T2 Diet:Normal diet | Sample source:Civet feces RAW_FILE_NAME(Raw data file name)=20240627_b12t2-1.abf; RAW_FILE_NAME(Raw data file name)=20240627_b12t2-2.abf; RAW_FILE_NAME(Raw data file name)=20240627_b12t2-3.abf SUBJECT_SAMPLE_FACTORS B13 B13.T1 Diet:Coffee-cherry diet | Sample source:Civet feces RAW_FILE_NAME(Raw data file name)=20240627_b13t1-1.abf; RAW_FILE_NAME(Raw data file name)=20240627_b13t1-2.abf; RAW_FILE_NAME(Raw data file name)=20240627_b13t1-3.abf SUBJECT_SAMPLE_FACTORS B13 B13.T2 Diet:Normal diet | Sample source:Civet feces RAW_FILE_NAME(Raw data file name)=20240627_b13t2-1.abf; RAW_FILE_NAME(Raw data file name)=20240627_b13t2-2.abf; RAW_FILE_NAME(Raw data file name)=20240627_b13t2-3.abf SUBJECT_SAMPLE_FACTORS B14 B14.T1 Diet:Coffee-cherry diet | Sample source:Civet feces RAW_FILE_NAME(Raw data file name)=20240627_b14t1-1.abf; RAW_FILE_NAME(Raw data file name)=20240627_b14t1-2.abf; RAW_FILE_NAME(Raw data file name)=20240627_b14t1-3.abf SUBJECT_SAMPLE_FACTORS B14 B14.T2 Diet:Normal diet | Sample source:Civet feces RAW_FILE_NAME(Raw data file name)=20240627_b14t2-1.abf; RAW_FILE_NAME(Raw data file name)=20240627_b14t2-2.abf; RAW_FILE_NAME(Raw data file name)=20240627_b14t2-3.abf SUBJECT_SAMPLE_FACTORS B15 B15.T1 Diet:Coffee-cherry diet | Sample source:Civet feces RAW_FILE_NAME(Raw data file name)=20240627_b15t1-1.abf; RAW_FILE_NAME(Raw data file name)=20240627_b15t1-2.abf; RAW_FILE_NAME(Raw data file name)=20240627_b15t1-3.abf SUBJECT_SAMPLE_FACTORS B15 B15.T2 Diet:Normal diet | Sample source:Civet feces RAW_FILE_NAME(Raw data file name)=20240627_b15t2-1.abf; RAW_FILE_NAME(Raw data file name)=20240627_b15t2-2.abf; RAW_FILE_NAME(Raw data file name)=20240627_b15t2-3.abf SUBJECT_SAMPLE_FACTORS B16 B16.T1 Diet:Coffee-cherry diet | Sample source:Civet feces RAW_FILE_NAME(Raw data file name)=20240627_b16t1-1.abf; RAW_FILE_NAME(Raw data file name)=20240627_b16t1-2.abf; RAW_FILE_NAME(Raw data file name)=20240627_b16t1-3.abf SUBJECT_SAMPLE_FACTORS B16 B16.T2 Diet:Normal diet | Sample source:Civet feces RAW_FILE_NAME(Raw data file name)=20240627_b16t2-1.abf; RAW_FILE_NAME(Raw data file name)=20240627_b16t2-2.abf; RAW_FILE_NAME(Raw data file name)=20240627_b16t2-3.abf SUBJECT_SAMPLE_FACTORS B17 B17.T1 Diet:Coffee-cherry diet | Sample source:Civet feces RAW_FILE_NAME(Raw data file name)=20240627_b17t1-1.abf; RAW_FILE_NAME(Raw data file name)=20240627_b17t1-2.abf; RAW_FILE_NAME(Raw data file name)=20240627_b17t1-3.abf SUBJECT_SAMPLE_FACTORS B17 B17.T2 Diet:Normal diet | Sample source:Civet feces RAW_FILE_NAME(Raw data file name)=20240627_b17t2-1.abf; RAW_FILE_NAME(Raw data file name)=20240627_b17t2-2.abf; RAW_FILE_NAME(Raw data file name)=20240627_b17t2-3.abf SUBJECT_SAMPLE_FACTORS B18 B18.T1 Diet:Coffee-cherry diet | Sample source:Civet feces RAW_FILE_NAME(Raw data file name)=20240627_b18t1-1.abf; RAW_FILE_NAME(Raw data file name)=20240627_b18t1-2.abf; RAW_FILE_NAME(Raw data file name)=20240627_b18t1-3.abf SUBJECT_SAMPLE_FACTORS B18 B18.T2 Diet:Normal diet | Sample source:Civet feces RAW_FILE_NAME(Raw data file name)=20240627_b18t2-1.abf; RAW_FILE_NAME(Raw data file name)=20240627_b18t2-2.abf; RAW_FILE_NAME(Raw data file name)=20240627_b18t2-3.abf #COLLECTION CO:COLLECTION_SUMMARY Civet fecal samples used in this study were sourced from Kien Cuong Civet Coffee CO:COLLECTION_SUMMARY Company in Buon Ma Thuot City, Dak Lak Province, Vietnam. Samples were collected CO:COLLECTION_SUMMARY twice in April 2024 from nine female Asian palm civets (Paradoxurus CO:COLLECTION_SUMMARY hermaphroditus) of Vietnam origin. The first collection occurred when the civets CO:COLLECTION_SUMMARY were fed exclusively with coffee cherries, meanwhile the second collection CO:COLLECTION_SUMMARY followed a normal diet consisting of 150 g of food containing 20% protein, 6% CO:COLLECTION_SUMMARY fibre, and 0.4%-1.5% lysine. Feces were recuperated the following morning, CO:COLLECTION_SUMMARY placed in separate plastic bags, and transported by air to the University of CO:COLLECTION_SUMMARY Science and Technology of Hanoi on the same day. All samples were stored at -80 CO:COLLECTION_SUMMARY ºC until DNA extraction. CO:SAMPLE_TYPE Feces CO:COLLECTION_LOCATION Buon Ma Thuot City, Dak Lak Province, Vietnam CO:COLLECTION_DURATION 1 month CO:STORAGE_CONDITIONS -80℃ CO:ADDITIVES None #TREATMENT TR:TREATMENT_SUMMARY 18 fecal samples were divided into 2 groups (n=9): eating coffee cherries and a TR:TREATMENT_SUMMARY normal diet consisting of 150 g of food containing 20% protein, 6% fibre, and TR:TREATMENT_SUMMARY 0.4%-1.5% lysine. Fecal samples were analyzed by untargeted lipidomics. The TR:TREATMENT_SUMMARY lipidomic profile of two groups were compared to examine the effects of coffee TR:TREATMENT_SUMMARY eating on the metabolism of the civets and elucidate the correlation between gut TR:TREATMENT_SUMMARY microbiome and metabolome of the civets. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Fifty milligrams of each fecal sample were dissolved in 1 mL of 80% methanol SP:SAMPLEPREP_SUMMARY containing 3.25 ppm of 10-camphorsulfonic acid, followed by ultrasonic SP:SAMPLEPREP_SUMMARY sonication for 15 min. Samples were then incubated at 65 °C for 45 min and SP:SAMPLEPREP_SUMMARY centrifuged at 14000 × g for 10 min. The resulting supernatants were filtered SP:SAMPLEPREP_SUMMARY through 0.22-µm nylon syringe filters prior to analysis by a UPLC-QToF system. SP:PROCESSING_STORAGE_CONDITIONS On ice SP:EXTRACT_STORAGE -80℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Metabolite analysis was performed using an ACQUITY UPLC I-Class Plus system CH:CHROMATOGRAPHY_SUMMARY coupled to a Xevo G3 ESI/QTOF high-resolution mass spectrometer (Waters CH:CHROMATOGRAPHY_SUMMARY Corporation, Massachusetts, USA). Chromatographic separation was conducted on an CH:CHROMATOGRAPHY_SUMMARY ACQUITY UPLC BEH C18 (1.7 µm, 2.1 x 50 mm, 130 Å) using a composition of CH:CHROMATOGRAPHY_SUMMARY solvent A (H 2 O with 0.1% FA) and solvent B (acetonitrile with 0.1% FA) as the CH:CHROMATOGRAPHY_SUMMARY mobile phase. The gradient program was as follows: 20% B for 2 min, ramped to CH:CHROMATOGRAPHY_SUMMARY 95% B over 10 min, held at 95% B for 5 min, decreased to 20% B over 3 min, and CH:CHROMATOGRAPHY_SUMMARY re-equilibrated for 2 min. The flow rate was set at 0.3 mL/min, with an CH:CHROMATOGRAPHY_SUMMARY injection volume of 5 µL. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity I-Class CH:COLUMN_NAME Waters ACQUITY UPLC BEH C18 (50 x 2.1mm, 1.7um, 130 Å) CH:SOLVENT_A 100% Water; 0.1% formic acid CH:SOLVENT_B 100% Acetonitrile; 0.1% formic acid CH:FLOW_GRADIENT 20% B for 2 min, ramped to 95% B over 10 min, held at 95% B for 5 min, decreased CH:FLOW_GRADIENT to 20% B over 3 min, and re-equilibrated for 2 min. CH:FLOW_RATE 0.3 mL/min CH:COLUMN_TEMPERATURE 60 #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME BEAM #MS MS:INSTRUMENT_NAME Xevo G3 ESI/QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS The QToF parameters were set up under MSe continuum mode which scanned from m/z MS:MS_COMMENTS of 100 to 1500 with a scan time of 0.1 s. In low-energy mode, a cone voltage of MS:MS_COMMENTS 6 V was applied, while in a high-energy mode, a voltage ramp from 15 to 40 V was MS:MS_COMMENTS applied. Besides, the capillary voltage of 3.00 kV (positive mode), source MS:MS_COMMENTS temperature of 120 °C, desolvation temperature of 450 °C, cone gas of 30 L/h, MS:MS_COMMENTS and de-solvation gas of 950 L/h were set for electrospray ionization quadrupole MS:MS_COMMENTS time of flight mass spectrometry (ESI-QTOF-MS). Raw data files were converted to MS:MS_COMMENTS the ABF format using the Analysis Base File Converter and subsequently processed MS:MS_COMMENTS with MS-DIAL (version 5.5.250627). The MS1 and MS2 tolerances were set at 0.01 MS:MS_COMMENTS and 0.025 Da, respectively. Peaks with a height greater than 500 were extracted MS:MS_COMMENTS using a mass slice width of 0.1 Da and smoothed with a linear weighted moving MS:MS_COMMENTS average. Spectrum deconvolution was performed with a sigma window value of 0.5, MS:MS_COMMENTS while other parameters were retained as default. Metabolites and lipids were MS:MS_COMMENTS annotated against the FAHFA, Fiehn HILIC, LipidBlast 2022, and LC-MS/MS Positive MS:MS_COMMENTS Mode spectral libraries (https://mona.fiehnlab.ucdavis.edu/), applying MS1 and MS:MS_COMMENTS MS2 tolerances of 0.04 Da. Annotation included all possible adduct ion species. MS:MS_COMMENTS Peak alignment was conducted with a retention time tolerance of 0.1 min and MS1 MS:MS_COMMENTS tolerance of 0.015 Da. To eliminate background signals, features with a sample MS:MS_COMMENTS maximum-to-blank average ratio < 5 were removed. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Normalized total ion count MS_METABOLITE_DATA_START Samples A18.T1 A18.T2 A19.T1 A19.T2 B12.T1 B12.T2 B13.T1 B13.T2 B14.T1 B14.T2 B15.T1 B15.T2 B16.T1 B16.T2 B17.T1 B17.T2 B18.T1 Factors Diet:Coffee-cherry diet | Sample source:Civet feces Diet:Normal diet | Sample source:Civet feces Diet:Coffee-cherry diet | Sample source:Civet feces Diet:Normal diet | Sample source:Civet feces Diet:Coffee-cherry diet | Sample source:Civet feces Diet:Normal diet | Sample source:Civet feces Diet:Coffee-cherry diet | Sample source:Civet feces Diet:Normal diet | Sample source:Civet feces Diet:Coffee-cherry diet | Sample source:Civet feces Diet:Normal diet | Sample source:Civet feces Diet:Coffee-cherry diet | Sample source:Civet feces Diet:Normal diet | Sample source:Civet feces Diet:Coffee-cherry diet | Sample source:Civet feces Diet:Normal diet | Sample source:Civet feces Diet:Coffee-cherry diet | Sample source:Civet feces Diet:Normal diet | Sample source:Civet feces Diet:Coffee-cherry diet | Sample source:Civet feces (2E,4E)-1-[(2R,6S,14S,22S,25R)-25-(3,3-dimethyloxiran-2-yl)-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]hexa-2,4-dien-1-one or its isomers 5.49E-05 0.000279338 0.000340762 7.64E-05 1.73E-05 7.53E-05 0.79299125 0.000570603 0.035514876 6.42E-05 0.035246496 1.73E-05 1.73E-05 0.000116031 0.000430465 0.000169373 7.56E-05 (4R)-4-((3R,5R,6S,7R,9S,10R,12S,13R,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 0.000828477 7.30E-05 0.014072175 2.70E-05 2.70E-05 0.01275788 10.45366735 0.081828065 1.222738641 29.16430856 6.390309958 0.116900259 0.063347905 11.82057099 2.502771481 6.97E-05 0.698833683 (4R)-4-((3R,5S,7R,8R,9S,10S,13S,14S,16R)-3,7,16-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 2.123123007 3.711975908 0.000681664 4.098540487 1.18E-05 20.39062744 32.41069548 37.27928574 20.10226223 66.31873636 34.74610595 0.000686621 2.116458947 11.0133454 8.729696708 1.33558781 6.562907014 (E)-3-(acetyloxymethyl)-5-(2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)pent-2-enoic acid 1.673417645 3.651959544 2.28561464 3.454263348 1.813112282 1.208875515 2.241466885 3.040498285 5.098694466 2.130484379 2.236530952 1.620026052 1.837260091 1.740935646 2.217225592 1.507808555 2.057707092 (R)-4-((1R,3S,5R,8S,9S,10S,13R,14S,17R)-1,3-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 1.59E-05 0.055516301 1.59E-05 1.59E-05 1.59E-05 4.116175325 0.091062008 4.118342305 2.907399968 7.924814164 0.006615996 0.000151499 0.004347699 1.658432528 1.59E-05 1.59E-05 0.000212863 1-(3,4-Dimethoxycinnamoyl)piperidine 2.586474594 0.058924314 0.103169589 0.924197094 0.008291118 0.836950168 1.316222985 0.4757934 1.147020913 2.379808399 1.214254013 0.183285739 0.699743752 1.056464868 0.806035932 2.173101576 1.426105552 FA 20:1(13);1CON 0.470852837 1.90872362 14.44786751 3.773607294 9.04692045 1.138098173 1.391807729 0.883041542 2.228105831 0.39556352 1.681615983 10.89689471 0.152766114 0.078151796 2.961210159 0.102435965 1.515509976 FA 16:0;1OGly 0.528531332 2.481446529 0.127967734 3.659634767 0.147414798 3.894271371 1.448103499 2.075330554 0.218103768 1.998322713 0.035911677 1.573187154 0.275173318 1.794690525 0.609619061 1.04570811 2.054545253 ST 28:2(7);24Me(R);25Me;5bH;2bOH;3bOH;14aOH;20OH(R);21OH(R);25OH;6oxo 0.020742186 0.006825854 4.47E-06 3.080255367 4.47E-06 2.30193099 4.86E-05 3.567594163 5.97E-06 0.044525769 0.000878231 4.47E-06 0.000144027 0.091602158 4.47E-06 1.507366092 4.47E-06 MG(0:0/16:0/0:0) 0.490392143 1.449952452 0.098325563 2.708684831 0.089766234 2.5303437 0.97944602 1.068410557 0.136814729 1.060281002 0.022223112 1.109206838 0.206564166 1.231819979 0.512255233 0.821587515 1.637739752 BA 24:3(4Z);3oxo;24COOH 6.923540771 8.2298553 0.837605547 8.768793885 0.001285342 21.41049547 27.5266626 30.56276851 19.88107295 46.30522426 29.25322174 0.918375397 7.336031757 12.73061478 12.48536898 6.231395314 11.55246665 4-Aminobenzoic acid 8.426398452 0.000647937 8.80563996 0.001692418 21.18065664 0.069505294 2.990954067 0.018039668 4.308969824 0.000647937 3.577529571 0.000647937 2.134633217 0.001937267 9.302521024 0.180327053 5.50493177 6-hydroxyangolensic acid methyl ester 0.04505512 0.04505512 0.39190128 0.04505512 0.187180061 0.04505512 0.322601312 0.04505512 0.380713579 0.04505512 0.29007809 0.04505512 0.117066601 0.04505512 0.194680735 0.04505512 0.04505512 AHexCer 40:3;O3 12.59370922 9.723451207 10.01670191 11.27566036 9.692143791 12.70412349 12.10905906 12.6827381 11.87762798 16.66980172 12.87870752 9.744928902 10.92952815 12.21616451 13.59882354 9.581333412 10.78832784 ST 19:3;O3 (boldenone undecylenate) 57.5888195 54.48641495 48.03592045 58.64482983 42.38715218 54.57140961 53.05229606 57.99231936 59.50049757 63.34502981 59.36250099 57.51686715 58.25747364 62.72325703 60.69171393 58.56319263 54.94664977 Caffeine 24.00894939 1.150021969 24.71914829 1.150021969 53.55268428 1.150021969 4.642333954 1.150021969 9.05318042 1.150021969 4.261662865 1.150021969 5.020928932 1.150021969 25.46570787 1.150021969 14.44934171 BA 24:1;5bH;3aOH,7aOH;24COOH 3.071477821 13.57664902 0.817975353 0.264627993 0.000252279 39.82344741 15.01366145 39.93439643 32.8342641 58.15519391 10.4231394 5.871336059 8.823333704 27.64054676 3.017368743 1.65229561 5.52595345 ST 27:0;5bH;3aOH;7aOH;12aOH;26OH 0.120815845 0.06432362 0.060060583 0.077459475 0.010603756 0.09366061 0.124978033 0.111309258 0.112499178 0.108760823 0.072378016 0.080585374 0.138680243 0.083050911 0.138700761 0.083549146 0.113383001 BA 24:1;5bH;3aOH,7aOH;12aOH;24COOH isomer 1 12.60494458 14.86928534 2.740187581 15.79934001 0.006583026 33.60845862 45.49857793 48.63304815 34.1500583 79.48013487 49.78877992 3.016297885 13.24553911 19.56794249 22.65393991 11.67773329 21.17476392 BA 24:1;5bH;3aOH,7aOH;12aOH;24COOH isomer 2 0.000233043 0.000796188 4.62E-06 0.001781137 4.62E-06 1.520002495 4.290223569 5.717574716 2.037508183 15.67583956 5.301752235 4.62E-06 0.000114329 0.152312426 0.182485397 3.17E-05 0.04087185 Clovanediol diacetate 39.77893453 34.93424949 33.97401938 38.20651589 29.60078265 39.53745465 38.63375403 39.06030501 40.50403293 32.9025422 36.5308055 41.89222198 42.04127503 37.90036129 37.63008295 41.4413958 41.5401151 2-(3,4-dimethoxyphenyl)-5-(methylamino)-2-propan-2-ylpentanenitrile 0.969258587 0.018498996 0.030186714 0.330153016 0.001961445 0.299727073 0.381128766 0.158906176 0.319621083 0.984015545 0.399299614 0.060111955 0.227215449 0.344038077 0.348621696 0.770396135 0.548707442 DG 39:5 17.52321288 14.00448272 15.50271829 15.36984181 15.04590533 18.20701648 18.22744264 18.29239804 16.67237256 25.03897417 20.37980014 13.92637877 14.89908695 17.1229905 20.08411225 13.25421884 16.07505513 Hypotaurine 0.080509873 1.978708062 0.384524587 1.344851478 0.700649352 1.229985184 0.027958722 1.266097156 0.027958722 1.422091494 0.027958722 2.183955627 0.027958722 2.496445705 0.027958722 1.31294572 0.027958722 Indoline 0.020128891 0.594408245 2.801539019 1.264484126 0.072336452 1.988360397 3.286981897 2.02576698 1.350757806 2.817736904 2.230373056 1.646154383 1.026057743 1.779244757 0.946141105 0.156786612 0.139845013 Laurocapram 10.66708848 2.757199115 7.606246185 6.295401372 9.267107851 5.333836758 4.513526369 6.353347947 3.285230945 2.471359359 6.663570857 10.28497584 8.623243766 2.807844102 7.98736912 8.390568416 5.946319155 Lauryldiethanolamine 35.44597439 39.81604273 33.43777117 39.88234424 29.76673782 38.08064617 35.11683862 42.10627153 37.07802854 40.79992651 34.35981707 39.98518926 30.50364655 37.16273217 36.75951602 39.80009185 40.65436165 FA 18:2(9Z,12Z) 1.740845651 12.20748183 8.226007788 0.00805895 2.929790929 0.752237423 0.000522431 3.423664689 0.000522431 20.62802256 1.919914411 10.96480012 0.000522431 7.174642354 0.287198149 0.008863454 1.931554024 FA 18:3(9Z,12Z,15Z) 14.95216467 0.726202825 0.424838845 7.25E-05 0.001490494 0.018886229 1.78E-05 0.183567427 1.78E-05 1.017091403 0.003216787 0.308908673 1.78E-05 0.048756568 1.868550601 1.17871409 4.842467516 LPC 16:0 isomer 1 0.003993904 7.189312148 0.003012827 0.34438719 0.001489329 3.108996972 5.685585737 0.784517164 0.081900994 0.004451137 0.000375351 0.000218651 0.000710062 0.097414516 4.91E-05 0.291840177 0.001373238 LPC 16:0 isomer 2 6.287835784 100 6.641035589 24.74036764 6.442208104 56.5441615 94.40237422 32.63930112 12.81765957 7.556368165 2.211789762 3.322387663 3.798608868 19.22296948 0.244686557 29.61564759 5.787792778 LPC 18:0 1.071385199 31.84669892 0.560509093 1.023626184 0.398261388 21.91669142 15.28523566 4.914749485 1.861639797 0.256787791 1.203136428 0.324028646 0.126436196 7.012617983 0.042291521 1.694771259 0.046986315 LPC 18:1 7.98E-05 19.23345768 0.011579184 1.673183183 0.0126333 5.382397987 3.104340551 2.207063038 0.007580232 0.13034857 4.54E-06 0.001071092 5.68E-05 0.128337386 4.54E-06 0.006420063 0.001112715 LPC 18:2/0:0 8.84E-06 48.98857668 2.310426783 8.312162898 1.886184427 18.27165814 0.042052693 17.00242948 0.000136515 2.514770863 0.000134003 0.010431473 0.000285439 0.280678379 8.84E-06 0.000116222 0.026629366 LPE 16:0 39.1546221 19.90316132 0.927681513 23.18608055 2.384964209 15.80410011 32.04889642 19.00251318 6.009327861 18.22152569 1.582608294 7.496172547 3.887090122 24.66411149 0.119185971 46.70937932 7.73942945 MG 0:0/17:0/0:0 6.53906441 7.621519289 6.664936354 7.334819229 6.945378323 7.377406465 7.291130601 8.392949766 7.813807428 8.460799062 6.86223323 7.158293049 5.598473269 6.943196657 7.471572834 7.34787407 7.800545431 N-(2-hydroxyethyl)butanamide   0.082670126 0.613160613 6.610632606 2.113534981 0.0392347 2.62399233 7.393390226 2.058470221 4.114201347 5.889210442 6.15330878 2.030647861 3.028202162 3.901503261 3.200808221 0.403072069 1.193349022 FA 18:1(6Z) 0.069350079 47.08141976 18.00674704 0.041042061 4.930396734 6.664581534 0.0728655 11.65917035 0.000536928 26.92248823 6.655415154 23.89619538 0.024903951 9.879247489 0.024392486 0.039222248 0.024407937 Phenylalanine 0.068262744 1.196173969 4.357214946 2.146196756 0.177651845 3.055195983 5.004452701 3.103349712 2.310750841 4.199089034 3.689021119 3.317001291 1.896059079 2.838242395 1.666564365 0.442038469 0.39201137 SPB 18:0;1OH,3OH,4OH 28.74999374 32.48065094 28.36551313 32.02441087 26.64078297 30.74347826 30.96315638 33.98472252 31.48069632 35.57566897 29.91880432 32.42612171 25.49495849 31.74859424 27.70415436 32.9617603 33.34801871 PI 18:0 0.675821366 0.862416369 0.519925152 0.807895293 0.810830864 0.679484715 1.048211382 0.7536052 1.36821518 0.595397354 0.030243156 0.735214353 0.085859084 0.569772138 1.229874387 0.659742173 1.686357531 BA 24:1;5bH;3aOH,7aOH;12aOH;24COSer 0.314656933 0.000935192 0.29119089 0.466116681 0.280724996 0.003012151 0.000193107 0.477482965 0.267193467 0.336811927 0.28442328 0.328750541 0.209720902 0.294309762 0.037673987 0.405227039 0.346429971 Soyasapogenol B base + O-HexA-Pen-dHex 3.73E-05 3.070586585 3.399065974 3.225944965 0.252362953 1.300747383 3.73E-05 1.458901227 9.05E-05 1.565572687 6.23E-05 1.830828843 3.73E-05 2.836020116 3.73E-05 0.000163758 3.73E-05 Soyasaponin Bb 0.000937593 11.64955443 11.12580024 11.78631938 2.120298812 7.490072634 1.76E-05 8.449589154 1.76E-05 8.802473339 0.060681176 8.437852547 5.63E-05 10.51341385 1.76E-05 0.046999062 1.76E-05 BA 24:1;5bH;6bOH;3aOH,7abOH;24COT 0.002490656 0.000400349 5.07E-06 9.146830091 5.07E-06 5.562693156 5.07E-06 8.393755165 5.07E-06 0.005594409 6.76E-06 5.07E-06 5.07E-06 0.055944378 5.07E-06 4.720941751 5.07E-06 BA 24:0;5bH;3aOH,7aOH,12aOH;24COT 2.387502112 1.508453693 3.99E-05 15.31196613 3.99E-05 19.82188244 0.000136019 21.5553834 0.000362584 3.635681916 0.452561075 3.99E-05 0.032240227 5.16763771 3.99E-05 13.98570325 5.32E-05 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name (2E,4E)-1-[(2R,6S,14S,22S,25R)-25-(3,3-dimethyloxiran-2-yl)-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]hexa-2,4-dien-1-one or its isomers (4R)-4-((3R,5R,6S,7R,9S,10R,12S,13R,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid (4R)-4-((3R,5S,7R,8R,9S,10S,13S,14S,16R)-3,7,16-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid (E)-3-(acetyloxymethyl)-5-(2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)pent-2-enoic acid (R)-4-((1R,3S,5R,8S,9S,10S,13R,14S,17R)-1,3-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 1-(3,4-Dimethoxycinnamoyl)piperidine FA 20:1(13);1CON FA 16:0;1OGly ST 28:2(7);24Me(R);25Me;5bH;2bOH;3bOH;14aOH;20OH(R);21OH(R);25OH;6oxo MG(0:0/16:0/0:0) BA 24:3(4Z);3oxo;24COOH 4-Aminobenzoic acid 6-hydroxyangolensic acid methyl ester AHexCer 40:3;O3 ST 19:3;O3 (boldenone undecylenate) Caffeine BA 24:1;5bH;3aOH,7aOH;24COOH ST 27:0;5bH;3aOH;7aOH;12aOH;26OH BA 24:1;5bH;3aOH,7aOH;12aOH;24COOH isomer 1 BA 24:1;5bH;3aOH,7aOH;12aOH;24COOH isomer 2 Clovanediol diacetate 2-(3,4-dimethoxyphenyl)-5-(methylamino)-2-propan-2-ylpentanenitrile DG 39:5 Hypotaurine Indoline Laurocapram Lauryldiethanolamine FA 18:2(9Z,12Z) FA 18:3(9Z,12Z,15Z) LPC 16:0 isomer 1 LPC 16:0 isomer 2 LPC 18:0 LPC 18:1 LPC 18:2/0:0 LPE 16:0 MG 0:0/17:0/0:0 N-(2-hydroxyethyl)butanamide   FA 18:1(6Z) Phenylalanine SPB 18:0;1OH,3OH,4OH PI 18:0 BA 24:1;5bH;3aOH,7aOH;12aOH;24COSer Soyasapogenol B base + O-HexA-Pen-dHex Soyasaponin Bb BA 24:1;5bH;6bOH;3aOH,7abOH;24COT BA 24:0;5bH;3aOH,7aOH,12aOH;24COT METABOLITES_END #END