{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002216","ANALYSIS_ID":"AN003625","VERSION":"1","CREATED_ON":"July 13, 2022, 5:23 pm"},

"PROJECT":{"PROJECT_TITLE":"The microbiome-derived metabolite TMAO drives immune activation and boosts response to immune checkpoint blockade in pancreatic cancer","PROJECT_SUMMARY":"The composition of the gut microbiome controls innate and adaptive immunity and has emerged as a key regulator of tumor growth and the success of immune checkpoint blockade (ICB) therapy. However, the underlying mechanisms remain unclear. Pancreatic ductal adenocarcinoma (PDAC) tends to be refractory to therapy, including ICB. We found that the gut microbe-derived metabolite trimethylamine N-oxide (TMAO) enhances anti-tumor immunity to PDAC. Delivery of TMAO given intraperitoneally or via dietary choline supplement to PDAC-bearing mice reduces tumor growth and is associated with an immunostimulatory tumor-associated macrophage (TAM) phenotype and activated effector T cell response in the tumor microenvironment. Mechanistically, TMAO signals through potentiating type-I interferon (IFN) pathway and confers anti-tumor effects in a type-I IFN dependent manner. Notably, delivering TMAOprimed macrophages alone produced similar anti-tumor effects. Combining TMAO with ICB (anti-PD1 and/or anti-Tim3) significantly reduced tumor burden and improved survival beyond TMAO or ICB alone. Finally, the levels of trimethylamine (TMA)- producing bacteria and of CutC gene expression correlate with improved survivorship and response to anti-PD1 in cancer patients. Together, our study identifies the gut microbial metabolite TMAO as an important driver of anti-tumor immunity and lays the groundwork for new therapeutic strategies.","INSTITUTE":"The Wistar Institute","LAST_NAME":"Shinde","FIRST_NAME":"Rahul","ADDRESS":"3601 Spruce St, Philadelphia, PA 19104","EMAIL":"rshinde@wistar.org","PHONE":"215-898-3717"},

"STUDY":{"STUDY_TITLE":"Non-targeted metabolomics screen comparing metabolite profiles of serum from PDAC-bearing mice that received metronidazole using high-resolution, high-performance LC-MS/MS analysis.","STUDY_SUMMARY":"The composition of the gut microbiome controls innate and adaptive immunity and has emerged as a key regulator of tumor growth and the success of immune checkpoint blockade (ICB) therapy. However, the underlying mechanisms remain unclear. Pancreatic ductal adenocarcinoma (PDAC) tends to be refractory to therapy, including ICB. We found that the gut microbe-derived metabolite trimethylamine N-oxide (TMAO) enhances anti-tumor immunity to PDAC. Delivery of TMAO given intraperitoneally or via dietary choline supplement to PDAC-bearing mice reduces tumor growth and is associated with an immunostimulatory tumor-associated macrophage (TAM) phenotype and activated effector T cell response in the tumor microenvironment. Mechanistically, TMAO signals through potentiating type-I interferon (IFN) pathway and confers anti-tumor effects in a type-I IFN dependent manner. Notably, delivering TMAOprimed macrophages alone produced similar anti-tumor effects. Combining TMAO with ICB (anti-PD1 and/or anti-Tim3) significantly reduced tumor burden and improved survival beyond TMAO or ICB alone. Finally, the levels of trimethylamine (TMA)- producing bacteria and of CutC gene expression correlate with improved survivorship and response to anti-PD1 in cancer patients. Together, our study identifies the gut microbial metabolite TMAO as an important driver of anti-tumor immunity and lays the groundwork for new therapeutic strategies.","INSTITUTE":"The Wistar Institute","LAST_NAME":"Shinde","FIRST_NAME":"Rahul","ADDRESS":"3601 Spruce St, Philadelphia, PA 19104","EMAIL":"rshinde@wistar.org","PHONE":"215-898-3717"},

"SUBJECT":{"SUBJECT_TYPE":"Mammal","SUBJECT_SPECIES":"Mus musculus","TAXONOMY_ID":"10090"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"QC-2",
"Factors":{"Treatment":"n/a"},
"Additional sample data":{"RAW_FILE_NAME":"QC-2.raw"}
},
{
"Subject ID":"-",
"Sample ID":"QC-3",
"Factors":{"Treatment":"n/a"},
"Additional sample data":{"RAW_FILE_NAME":"QC-3.raw"}
},
{
"Subject ID":"-",
"Sample ID":"QC-4",
"Factors":{"Treatment":"n/a"},
"Additional sample data":{"RAW_FILE_NAME":"QC-4.raw"}
},
{
"Subject ID":"-",
"Sample ID":"QC-5",
"Factors":{"Treatment":"n/a"},
"Additional sample data":{"RAW_FILE_NAME":"QC-5.raw"}
},
{
"Subject ID":"-",
"Sample ID":"QC-6",
"Factors":{"Treatment":"n/a"},
"Additional sample data":{"RAW_FILE_NAME":"QC-6.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Control PDAC 1",
"Factors":{"Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"PDAC_Ctrl_1.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Control PDAC 2",
"Factors":{"Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"PDAC_Ctrl_2.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Control PDAC 3",
"Factors":{"Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"PDAC_Ctrl_3.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Control PDAC 4",
"Factors":{"Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"PDAC_Ctrl_4.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Control PDAC 5",
"Factors":{"Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"PDAC_Ctrl_5.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Control PDAC 6",
"Factors":{"Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"PDAC_Ctrl_6.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Control PDAC 7",
"Factors":{"Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"PDAC_Ctrl_7.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Control PDAC 8",
"Factors":{"Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"PDAC_Ctrl_8.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Metronidazole PDAC 1",
"Factors":{"Treatment":"Metronidazole"},
"Additional sample data":{"RAW_FILE_NAME":"PDAC_Metro_1.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Metronidazole PDAC 2",
"Factors":{"Treatment":"Metronidazole"},
"Additional sample data":{"RAW_FILE_NAME":"PDAC_Metro_2.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Metronidazole PDAC 3",
"Factors":{"Treatment":"Metronidazole"},
"Additional sample data":{"RAW_FILE_NAME":"PDAC_Metro_3.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Metronidazole PDAC 4",
"Factors":{"Treatment":"Metronidazole"},
"Additional sample data":{"RAW_FILE_NAME":"PDAC_Metro_4.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Metronidazole PDAC 5",
"Factors":{"Treatment":"Metronidazole"},
"Additional sample data":{"RAW_FILE_NAME":"PDAC_Metro_5.raw"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Three weeks after treatment, mice were euthanized for the assessment of serum for non-targeted metabolomics screen by LC-MS/MS analysis.","SAMPLE_TYPE":"Blood (serum)"},

"TREATMENT":{"TREATMENT_SUMMARY":"C57BL6/J (B6) mice received orthotopic tumor implant of 1.5 X 10^5 PDAC cells into the pancreas and metronidazole antibiotic (Cayman Chemical Company, 900249) treatment in drinking water at 1mg/ml."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Briefly, polar metabolites were extracted from serum samples with 10 times volume of ice-cold 80% methanol. Deproteinated supernatants were stored at -80 °C prior to analysis. A quality control (QC) sample was generated by pooling equal volumes of all samples immediately before LC-MS analysis."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"Hydrophilic interaction liquid chromatography (HILIC) was performed at 0.2 ml/min on a ZIC-pHILIC column (2.1 mm × 150 mm, EMD Millipore) at 45 °C. Solvent A was 20 mM ammonium carbonate, 0.1% ammonium hydroxide, pH 9.2, and solvent B was acetonitrile. The gradient was 85% B for 2 min, 85% B to 20% B over 15 min, 20% B to 85% B over 0.1 min, and 85% B for 8.9 min. The autosampler was held at 4 °C. For each analysis, 4 µl of sample was injected.","CHROMATOGRAPHY_TYPE":"HILIC","INSTRUMENT_NAME":"Thermo Vanquish","COLUMN_NAME":"SeQuant ZIC-HILIC (150 x 2.1mm, 5um)"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS"},

"MS":{"INSTRUMENT_NAME":"Thermo Q Exactive HF-X Orbitrap","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"UNSPECIFIED","MS_COMMENTS":"The following parameters were used for the MS analysis: sheath gas flow rate, 40; auxiliary gas flow rate, 10; sweep gas flow rate, 2; auxiliary gas heater temperature, 350 °C; spray voltage, 3.5 kV for positive mode and 3.2 kV for negative mode; capillary temperature, 325 °C; and funnel RF level, 40. All samples were analyzed by full MS with polarity switching. The QC sample was analyzed at the start of the sample sequence and after every 3-4 samples. The QC sample was also analyzed by data-dependent MS/MS with separate runs for positive and negative ion modes. Full MS scans were acquired at 120,000 resolution with a scan range of 65-975 m/z. Data-dependent MS/MS scans were acquired for the top 10 highest intensity ions at 15,000 resolution with an isolation width of 1.0 m/z and stepped normalized collision energy of 20-40-60. Data analysis was performed using Compound Discoverer 3.1 (ThermoFisher Scientific) with separate analyses for positive and negative polarities. Retention time alignment used the adaptative curve model with 0.3 min maximum shift, 5 ppm mass tolerance, and 3 S/N threshold. Peak detection required less than 5 ppm mass error for extracted ion chromatograms with a 100,000 minimum peak intensity. [M+H]+1 and [M-H]-1 adducts were considered. Peaks were required to have a width at half height less than 1.0 min and a minimum of 5 scans. Components that had only a monoisotopic peak and no further isotopes were discarded. The maximum element count for isotope pattern modeling was C90H190N10O20P3S5. Compounds were grouped across samples with 5 ppm mass error and 0.2 min retention time shift. Peaks not detected initially in a given sample were determined using the fill gaps algorithm with 5 ppm mass error and 1.5 S/N threshold with real peak detection. The gap function uses a priority system to determine missing values: 1) matching detected ions based on expected m/z and retention time regardless of adduct assignment, 2) re-detecting peaks at lower thresholds, 3) simulating peaks based on expected m/z, and 4) imputing spectrum noise based on detection limit values. Compound quantifications were corrected for instrument drift by QC areas using the cubic spline regression model. Each compound was required to be detected in all QC runs with an RSD less than 40%. Metabolites were identified by accurate mass (5 ppm mass error) and retention time (0.3 min shift) using a database generated from pure standards or by accurate mass and MS2 spectra using the mzCloud spectral database (mzCloud.org), specifically the ‘Endogenous Metabolites’ and ‘Steroids/Vitamins/Hormones’ compound classes, and selecting the best matches with HighChem HighRes identity search match factors of 50 or greater. Results were manually processed to remove entries with apparent peak mis-integrations and correct commonly misannotated metabolites. Positive and negative data sets of identified compounds were merged, and the preferred polarity was selected for compounds identified in both polarities. For compounds identified multiple times at different retention times, a single entry was selected with priority given to standards database matches followed by greater mzCloud match factors and peak areas."},

"MS_METABOLITE_DATA":{
"Units":"Normalized Peak Area",

"Data":[{"Metabolite":"(1'S,2'S)-3',11'-dihydroxy-1',2',5'-trimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0Â?,â·]dodecan]-5'-en-4'-one","QC-2":"4.45E+07","QC-3":"4.54E+07","QC-4":"4.61E+07","QC-5":"4.48E+07","QC-6":"4.49E+07","Control PDAC 1":"4.50E+07","Control PDAC 2":"4.59E+07","Control PDAC 3":"5.33E+07","Control PDAC 4":"4.35E+07","Control PDAC 5":"2.84E+07","Control PDAC 6":"2.77E+07","Control PDAC 7":"9.22E+07","Control PDAC 8":"5.78E+07","Metronidazole PDAC 1":"3.88E+07","Metronidazole PDAC 2":"4.39E+07","Metronidazole PDAC 3":"4.41E+07","Metronidazole PDAC 4":"5.06E+07","Metronidazole PDAC 5":"3.00E+07"},{"Metabolite":"1,5-Anhydro-D-glucitol","QC-2":"3.10E+08","QC-3":"3.17E+08","QC-4":"3.26E+08","QC-5":"3.11E+08","QC-6":"3.14E+08","Control PDAC 1":"2.29E+08","Control PDAC 2":"2.07E+08","Control PDAC 3":"2.83E+08","Control PDAC 4":"2.62E+08","Control PDAC 5":"1.98E+08","Control PDAC 6":"2.72E+08","Control PDAC 7":"1.90E+08","Control PDAC 8":"1.79E+08","Metronidazole PDAC 1":"3.08E+08","Metronidazole PDAC 2":"2.57E+08","Metronidazole PDAC 3":"2.77E+08","Metronidazole PDAC 4":"3.14E+08","Metronidazole PDAC 5":"2.31E+08"},{"Metabolite":"11,12-Epoxy-(5Z,8Z,11Z)-icosatrienoic acid","QC-2":"1.49E+08","QC-3":"1.64E+08","QC-4":"1.63E+08","QC-5":"1.77E+08","QC-6":"1.42E+08","Control PDAC 1":"5.05E+07","Control PDAC 2":"9.42E+07","Control PDAC 3":"1.69E+08","Control PDAC 4":"1.19E+08","Control PDAC 5":"1.06E+08","Control PDAC 6":"9.04E+07","Control PDAC 7":"4.06E+07","Control PDAC 8":"5.23E+07","Metronidazole PDAC 1":"1.72E+08","Metronidazole PDAC 2":"8.58E+07","Metronidazole PDAC 3":"1.12E+08","Metronidazole PDAC 4":"7.82E+07","Metronidazole PDAC 5":"1.28E+08"},{"Metabolite":"16(R)-HETE","QC-2":"2.69E+07","QC-3":"2.92E+07","QC-4":"2.56E+07","QC-5":"2.64E+07","QC-6":"2.83E+07","Control PDAC 1":"3.43E+06","Control PDAC 2":"2.94E+07","Control PDAC 3":"5.77E+07","Control PDAC 4":"1.66E+07","Control PDAC 5":"1.10E+07","Control PDAC 6":"8.12E+06","Control PDAC 7":"3.14E+06","Control PDAC 8":"3.65E+06","Metronidazole PDAC 1":"2.84E+07","Metronidazole PDAC 2":"9.46E+06","Metronidazole PDAC 3":"1.16E+07","Metronidazole PDAC 4":"5.68E+06","Metronidazole PDAC 5":"2.82E+07"},{"Metabolite":"16-Hydroxyhexadecanoic acid","QC-2":"8.02E+08","QC-3":"8.20E+08","QC-4":"8.24E+08","QC-5":"8.19E+08","QC-6":"8.03E+08","Control PDAC 1":"5.81E+08","Control PDAC 2":"7.67E+08","Control PDAC 3":"1.36E+09","Control PDAC 4":"7.33E+08","Control PDAC 5":"9.04E+08","Control PDAC 6":"4.91E+08","Control PDAC 7":"5.62E+08","Control PDAC 8":"3.31E+08","Metronidazole PDAC 1":"1.39E+09","Metronidazole PDAC 2":"5.20E+08","Metronidazole PDAC 3":"8.71E+08","Metronidazole PDAC 4":"5.61E+08","Metronidazole PDAC 5":"7.19E+08"},{"Metabolite":"1-Methylhistamine","QC-2":"2.05E+07","QC-3":"1.89E+07","QC-4":"2.04E+07","QC-5":"1.85E+07","QC-6":"2.07E+07","Control PDAC 1":"4.75E+06","Control PDAC 2":"2.69E+07","Control PDAC 3":"4.07E+07","Control PDAC 4":"5.22E+07","Control PDAC 5":"3.24E+07","Control PDAC 6":"6.13E+07","Control PDAC 7":"6.66E+06","Control PDAC 8":"6.11E+06","Metronidazole PDAC 1":"4.97E+07","Metronidazole PDAC 2":"4.09E+07","Metronidazole PDAC 3":"5.24E+07","Metronidazole PDAC 4":"3.49E+07","Metronidazole PDAC 5":"5.22E+07"},{"Metabolite":"1-Methylhistidine","QC-2":"7.91E+08","QC-3":"7.82E+08","QC-4":"7.30E+08","QC-5":"8.43E+08","QC-6":"7.61E+08","Control PDAC 1":"4.37E+08","Control PDAC 2":"7.80E+08","Control PDAC 3":"6.51E+08","Control PDAC 4":"5.16E+08","Control PDAC 5":"8.64E+08","Control PDAC 6":"6.07E+08","Control PDAC 7":"5.41E+08","Control PDAC 8":"7.19E+08","Metronidazole PDAC 1":"3.78E+08","Metronidazole PDAC 2":"6.55E+08","Metronidazole PDAC 3":"8.57E+08","Metronidazole PDAC 4":"6.19E+08","Metronidazole PDAC 5":"6.89E+08"},{"Metabolite":"1-Methylnicotinamide","QC-2":"1.32E+07","QC-3":"1.37E+07","QC-4":"1.23E+07","QC-5":"1.34E+07","QC-6":"1.33E+07","Control PDAC 1":"1.32E+07","Control PDAC 2":"1.44E+07","Control PDAC 3":"1.17E+07","Control PDAC 4":"1.04E+07","Control PDAC 5":"1.13E+07","Control PDAC 6":"1.01E+07","Control PDAC 7":"1.46E+07","Control PDAC 8":"1.91E+07","Metronidazole PDAC 1":"1.23E+07","Metronidazole PDAC 2":"1.19E+07","Metronidazole PDAC 3":"7.84E+06","Metronidazole PDAC 4":"5.28E+06","Metronidazole PDAC 5":"7.42E+06"},{"Metabolite":"1-Nitrosopiperidine (NPIP)","QC-2":"4.88E+07","QC-3":"4.92E+07","QC-4":"4.07E+07","QC-5":"4.11E+07","QC-6":"5.14E+07","Control PDAC 1":"3.89E+07","Control PDAC 2":"4.50E+07","Control PDAC 3":"2.66E+07","Control PDAC 4":"3.24E+07","Control PDAC 5":"2.77E+07","Control PDAC 6":"3.89E+07","Control PDAC 7":"3.60E+07","Control PDAC 8":"3.04E+07","Metronidazole PDAC 1":"3.54E+07","Metronidazole PDAC 2":"4.28E+07","Metronidazole PDAC 3":"3.80E+07","Metronidazole PDAC 4":"3.86E+07","Metronidazole PDAC 5":"2.74E+07"},{"Metabolite":"2,4-Dihydroxybenzoic acid","QC-2":"1.21E+07","QC-3":"1.81E+07","QC-4":"1.73E+07","QC-5":"1.39E+07","QC-6":"1.46E+07","Control PDAC 1":"6.40E+06","Control PDAC 2":"5.77E+06","Control PDAC 3":"4.54E+06","Control PDAC 4":"1.20E+07","Control PDAC 5":"1.07E+07","Control PDAC 6":"1.28E+07","Control PDAC 7":"3.98E+06","Control PDAC 8":"6.16E+05","Metronidazole PDAC 1":"4.04E+06","Metronidazole PDAC 2":"1.40E+06","Metronidazole PDAC 3":"3.99E+06","Metronidazole PDAC 4":"1.67E+06","Metronidazole PDAC 5":"3.45E+06"},{"Metabolite":"2'-Deoxycytidine","QC-2":"5.42E+06","QC-3":"5.89E+06","QC-4":"3.73E+06","QC-5":"5.35E+06","QC-6":"5.64E+06","Control PDAC 1":"3.28E+06","Control PDAC 2":"4.05E+06","Control PDAC 3":"3.51E+06","Control PDAC 4":"4.61E+06","Control PDAC 5":"3.25E+06","Control PDAC 6":"5.04E+06","Control PDAC 7":"4.38E+06","Control PDAC 8":"8.26E+06","Metronidazole PDAC 1":"5.65E+06","Metronidazole PDAC 2":"4.95E+06","Metronidazole PDAC 3":"4.82E+06","Metronidazole PDAC 4":"4.23E+06","Metronidazole PDAC 5":"3.90E+06"},{"Metabolite":"2-Hydroxy-3-methylbutyric acid","QC-2":"1.18E+07","QC-3":"1.03E+07","QC-4":"1.29E+07","QC-5":"1.18E+07","QC-6":"1.11E+07","Control PDAC 1":"8.37E+06","Control PDAC 2":"7.62E+06","Control PDAC 3":"9.24E+06","Control PDAC 4":"5.73E+06","Control PDAC 5":"1.02E+07","Control PDAC 6":"8.89E+06","Control PDAC 7":"9.49E+06","Control PDAC 8":"2.25E+07","Metronidazole PDAC 1":"1.35E+07","Metronidazole PDAC 2":"1.01E+07","Metronidazole PDAC 3":"1.36E+07","Metronidazole PDAC 4":"1.33E+07","Metronidazole PDAC 5":"1.00E+07"},{"Metabolite":"2-Hydroxycinnamic acid","QC-2":"1.70E+09","QC-3":"1.54E+09","QC-4":"1.70E+09","QC-5":"1.70E+09","QC-6":"1.62E+09","Control PDAC 1":"9.78E+08","Control PDAC 2":"1.17E+09","Control PDAC 3":"8.82E+08","Control PDAC 4":"1.25E+09","Control PDAC 5":"1.83E+09","Control PDAC 6":"1.97E+09","Control PDAC 7":"1.29E+09","Control PDAC 8":"9.49E+08","Metronidazole PDAC 1":"2.22E+09","Metronidazole PDAC 2":"1.87E+09","Metronidazole PDAC 3":"2.16E+09","Metronidazole PDAC 4":"2.10E+09","Metronidazole PDAC 5":"2.10E+09"},{"Metabolite":"2-Oxindole","QC-2":"1.50E+08","QC-3":"1.51E+08","QC-4":"1.47E+08","QC-5":"1.51E+08","QC-6":"1.49E+08","Control PDAC 1":"7.51E+07","Control PDAC 2":"2.69E+07","Control PDAC 3":"9.89E+07","Control PDAC 4":"5.41E+07","Control PDAC 5":"9.65E+07","Control PDAC 6":"1.11E+08","Control PDAC 7":"5.38E+07","Control PDAC 8":"5.02E+07","Metronidazole PDAC 1":"1.65E+06","Metronidazole PDAC 2":"1.38E+06","Metronidazole PDAC 3":"1.60E+06","Metronidazole PDAC 4":"5.95E+06","Metronidazole PDAC 5":"1.65E+06"},{"Metabolite":"2-Phenylglycine","QC-2":"5.12E+06","QC-3":"5.16E+06","QC-4":"4.37E+06","QC-5":"4.73E+06","QC-6":"5.23E+06","Control PDAC 1":"9.15E+06","Control PDAC 2":"8.82E+06","Control PDAC 3":"2.59E+06","Control PDAC 4":"3.05E+06","Control PDAC 5":"6.25E+06","Control PDAC 6":"9.55E+06","Control PDAC 7":"6.55E+06","Control PDAC 8":"4.33E+06","Metronidazole PDAC 1":"1.11E+07","Metronidazole PDAC 2":"1.05E+07","Metronidazole PDAC 3":"1.17E+07","Metronidazole PDAC 4":"6.93E+06","Metronidazole PDAC 5":"1.03E+07"},{"Metabolite":"3,3-Dimethylglutaric acid","QC-2":"4.00E+07","QC-3":"4.37E+07","QC-4":"3.74E+07","QC-5":"4.03E+07","QC-6":"4.14E+07","Control PDAC 1":"3.23E+07","Control PDAC 2":"5.85E+07","Control PDAC 3":"2.28E+07","Control PDAC 4":"5.36E+07","Control PDAC 5":"3.30E+07","Control PDAC 6":"4.16E+07","Control PDAC 7":"5.12E+07","Control PDAC 8":"4.97E+07","Metronidazole PDAC 1":"5.36E+07","Metronidazole PDAC 2":"5.88E+07","Metronidazole PDAC 3":"4.01E+07","Metronidazole PDAC 4":"4.66E+07","Metronidazole PDAC 5":"4.21E+07"},{"Metabolite":"3-Coumaric acid","QC-2":"8.25E+06","QC-3":"8.69E+06","QC-4":"6.23E+06","QC-5":"8.79E+06","QC-6":"8.21E+06","Control PDAC 1":"9.01E+05","Control PDAC 2":"1.08E+06","Control PDAC 3":"9.37E+05","Control PDAC 4":"2.97E+06","Control PDAC 5":"1.37E+06","Control PDAC 6":"5.51E+06","Control PDAC 7":"1.32E+06","Control PDAC 8":"1.25E+06","Metronidazole PDAC 1":"7.54E+06","Metronidazole PDAC 2":"5.69E+06","Metronidazole PDAC 3":"6.82E+06","Metronidazole PDAC 4":"3.98E+06","Metronidazole PDAC 5":"9.93E+06"},{"Metabolite":"3-Furoic acid","QC-2":"9.06E+07","QC-3":"7.95E+07","QC-4":"7.11E+07","QC-5":"8.01E+07","QC-6":"8.94E+07","Control PDAC 1":"6.50E+07","Control PDAC 2":"6.19E+07","Control PDAC 3":"7.30E+07","Control PDAC 4":"7.31E+07","Control PDAC 5":"9.09E+07","Control PDAC 6":"6.48E+07","Control PDAC 7":"6.58E+07","Control PDAC 8":"4.12E+07","Metronidazole PDAC 1":"1.14E+08","Metronidazole PDAC 2":"9.39E+07","Metronidazole PDAC 3":"8.25E+07","Metronidazole PDAC 4":"5.87E+07","Metronidazole PDAC 5":"1.09E+08"},{"Metabolite":"3-Hydroxyanthranilic acid","QC-2":"1.41E+07","QC-3":"1.15E+07","QC-4":"1.33E+07","QC-5":"1.36E+07","QC-6":"1.31E+07","Control PDAC 1":"7.24E+06","Control PDAC 2":"9.44E+06","Control PDAC 3":"8.31E+06","Control PDAC 4":"5.44E+06","Control PDAC 5":"2.33E+07","Control PDAC 6":"3.19E+07","Control PDAC 7":"2.01E+07","Control PDAC 8":"1.47E+07","Metronidazole PDAC 1":"6.05E+06","Metronidazole PDAC 2":"1.49E+07","Metronidazole PDAC 3":"4.17E+06","Metronidazole PDAC 4":"2.93E+06","Metronidazole PDAC 5":"5.17E+06"},{"Metabolite":"3-Hydroxybutyric acid","QC-2":"1.28E+09","QC-3":"1.24E+09","QC-4":"1.20E+09","QC-5":"1.33E+09","QC-6":"1.23E+09","Control PDAC 1":"1.39E+09","Control PDAC 2":"3.16E+09","Control PDAC 3":"8.57E+08","Control PDAC 4":"1.62E+09","Control PDAC 5":"1.17E+09","Control PDAC 6":"1.30E+09","Control PDAC 7":"2.24E+09","Control PDAC 8":"2.11E+09","Metronidazole PDAC 1":"8.03E+08","Metronidazole PDAC 2":"1.37E+09","Metronidazole PDAC 3":"5.28E+08","Metronidazole PDAC 4":"8.27E+08","Metronidazole PDAC 5":"1.68E+09"},{"Metabolite":"3-Indoxyl sulphate","QC-2":"1.02E+09","QC-3":"9.60E+08","QC-4":"9.86E+08","QC-5":"1.03E+09","QC-6":"9.81E+08","Control PDAC 1":"5.33E+08","Control PDAC 2":"2.42E+08","Control PDAC 3":"6.84E+08","Control PDAC 4":"4.74E+08","Control PDAC 5":"7.90E+08","Control PDAC 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6":"5.10E+06","Control PDAC 7":"4.40E+06","Control PDAC 8":"1.31E+06","Metronidazole PDAC 1":"7.29E+06","Metronidazole PDAC 2":"6.45E+06","Metronidazole PDAC 3":"6.22E+06","Metronidazole PDAC 4":"5.55E+06","Metronidazole PDAC 5":"8.85E+06"},{"Metabolite":"Jasmonic acid","QC-2":"5.13E+06","QC-3":"5.53E+06","QC-4":"5.80E+06","QC-5":"5.51E+06","QC-6":"5.08E+06","Control PDAC 1":"3.89E+06","Control PDAC 2":"9.26E+06","Control PDAC 3":"6.86E+06","Control PDAC 4":"1.06E+07","Control PDAC 5":"5.47E+06","Control PDAC 6":"9.60E+06","Control PDAC 7":"8.53E+06","Control PDAC 8":"3.06E+06","Metronidazole PDAC 1":"7.90E+06","Metronidazole PDAC 2":"7.94E+06","Metronidazole PDAC 3":"1.19E+07","Metronidazole PDAC 4":"9.46E+06","Metronidazole PDAC 5":"1.08E+07"},{"Metabolite":"L-Acetylcarnitine","QC-2":"7.93E+09","QC-3":"8.02E+09","QC-4":"7.72E+09","QC-5":"8.39E+09","QC-6":"7.76E+09","Control PDAC 1":"8.40E+09","Control PDAC 2":"1.20E+10","Control PDAC 3":"7.27E+09","Control PDAC 4":"7.81E+09","Control 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6":"6.44E+07","Control PDAC 7":"6.03E+07","Control PDAC 8":"4.77E+07","Metronidazole PDAC 1":"6.26E+07","Metronidazole PDAC 2":"6.46E+07","Metronidazole PDAC 3":"8.78E+07","Metronidazole PDAC 4":"4.41E+07","Metronidazole PDAC 5":"6.36E+07"},{"Metabolite":"N-Acetyl-DL-tryptophan","QC-2":"2.83E+07","QC-3":"2.60E+07","QC-4":"2.73E+07","QC-5":"2.88E+07","QC-6":"2.70E+07","Control PDAC 1":"1.40E+07","Control PDAC 2":"1.46E+07","Control PDAC 3":"1.63E+07","Control PDAC 4":"2.23E+07","Control PDAC 5":"1.34E+07","Control PDAC 6":"2.50E+07","Control PDAC 7":"1.17E+07","Control PDAC 8":"7.22E+06","Metronidazole PDAC 1":"5.96E+07","Metronidazole PDAC 2":"4.67E+07","Metronidazole PDAC 3":"4.92E+07","Metronidazole PDAC 4":"3.87E+07","Metronidazole PDAC 5":"5.82E+07"},{"Metabolite":"N-Acetylglutamic acid","QC-2":"2.36E+07","QC-3":"2.34E+07","QC-4":"2.24E+07","QC-5":"2.52E+07","QC-6":"2.28E+07","Control PDAC 1":"9.34E+06","Control PDAC 2":"1.00E+07","Control PDAC 3":"1.19E+07","Control PDAC 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7":"1.84E+07","Control PDAC 8":"9.74E+06","Metronidazole PDAC 1":"3.57E+06","Metronidazole PDAC 2":"5.87E+06","Metronidazole PDAC 3":"3.78E+06","Metronidazole PDAC 4":"4.28E+06","Metronidazole PDAC 5":"3.86E+06"},{"Metabolite":"Nicotinamide","QC-2":"3.50E+08","QC-3":"3.36E+08","QC-4":"2.93E+08","QC-5":"2.96E+08","QC-6":"3.75E+08","Control PDAC 1":"2.68E+08","Control PDAC 2":"9.26E+08","Control PDAC 3":"5.27E+08","Control PDAC 4":"3.91E+08","Control PDAC 5":"2.24E+08","Control PDAC 6":"1.73E+08","Control PDAC 7":"2.15E+08","Control PDAC 8":"1.60E+08","Metronidazole PDAC 1":"2.49E+08","Metronidazole PDAC 2":"5.90E+08","Metronidazole PDAC 3":"4.22E+08","Metronidazole PDAC 4":"2.06E+08","Metronidazole PDAC 5":"2.87E+08"},{"Metabolite":"Nicotinamide 1-oxide","QC-2":"4.79E+07","QC-3":"5.10E+07","QC-4":"4.76E+07","QC-5":"4.67E+07","QC-6":"4.99E+07","Control PDAC 1":"1.63E+07","Control PDAC 2":"2.62E+07","Control PDAC 3":"1.91E+07","Control PDAC 4":"2.40E+07","Control PDAC 5":"4.75E+07","Control PDAC 6":"4.21E+07","Control PDAC 7":"3.29E+07","Control PDAC 8":"2.35E+07","Metronidazole PDAC 1":"2.60E+07","Metronidazole PDAC 2":"2.68E+07","Metronidazole PDAC 3":"8.34E+06","Metronidazole PDAC 4":"3.72E+06","Metronidazole PDAC 5":"1.21E+07"},{"Metabolite":"N-Isovalerylglycine","QC-2":"4.93E+06","QC-3":"4.97E+06","QC-4":"4.66E+06","QC-5":"4.74E+06","QC-6":"5.05E+06","Control PDAC 1":"3.92E+06","Control PDAC 2":"5.63E+06","Control PDAC 3":"3.29E+06","Control PDAC 4":"4.53E+06","Control PDAC 5":"2.75E+06","Control PDAC 6":"5.03E+06","Control PDAC 7":"1.05E+07","Control PDAC 8":"4.74E+06","Metronidazole PDAC 1":"2.93E+06","Metronidazole PDAC 2":"4.50E+06","Metronidazole PDAC 3":"4.83E+06","Metronidazole PDAC 4":"6.47E+06","Metronidazole PDAC 5":"3.67E+06"},{"Metabolite":"N-α-Acetyl-L-asparagine","QC-2":"1.55E+07","QC-3":"1.25E+07","QC-4":"1.60E+07","QC-5":"1.02E+07","QC-6":"1.64E+07","Control PDAC 1":"8.86E+06","Control PDAC 2":"6.94E+06","Control PDAC 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5":"3.61E+08"},{"Metabolite":"Ornithine","QC-2":"7.46E+08","QC-3":"7.55E+08","QC-4":"6.33E+08","QC-5":"6.36E+08","QC-6":"7.89E+08","Control PDAC 1":"6.03E+08","Control PDAC 2":"7.06E+08","Control PDAC 3":"4.44E+08","Control PDAC 4":"5.30E+08","Control PDAC 5":"4.60E+08","Control PDAC 6":"6.18E+08","Control PDAC 7":"5.89E+08","Control PDAC 8":"5.05E+08","Metronidazole PDAC 1":"5.89E+08","Metronidazole PDAC 2":"6.68E+08","Metronidazole PDAC 3":"5.85E+08","Metronidazole PDAC 4":"6.09E+08","Metronidazole PDAC 5":"4.79E+08"},{"Metabolite":"Orotic acid","QC-2":"3.81E+07","QC-3":"4.10E+07","QC-4":"4.35E+07","QC-5":"3.88E+07","QC-6":"3.93E+07","Control PDAC 1":"2.19E+07","Control PDAC 2":"2.33E+07","Control PDAC 3":"2.17E+07","Control PDAC 4":"1.74E+07","Control PDAC 5":"3.06E+07","Control PDAC 6":"3.82E+07","Control PDAC 7":"2.44E+07","Control PDAC 8":"1.75E+07","Metronidazole PDAC 1":"3.74E+07","Metronidazole PDAC 2":"3.93E+07","Metronidazole PDAC 3":"3.57E+07","Metronidazole PDAC 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acid","QC-2":"5.87E+06","QC-3":"5.90E+06","QC-4":"5.51E+06","QC-5":"5.53E+06","QC-6":"6.00E+06","Control PDAC 1":"1.14E+07","Control PDAC 2":"1.19E+07","Control PDAC 3":"4.84E+06","Control PDAC 4":"4.71E+06","Control PDAC 5":"1.42E+07","Control PDAC 6":"1.01E+07","Control PDAC 7":"7.32E+06","Control PDAC 8":"4.22E+06","Metronidazole PDAC 1":"8.62E+06","Metronidazole PDAC 2":"9.80E+06","Metronidazole PDAC 3":"8.89E+06","Metronidazole PDAC 4":"9.55E+06","Metronidazole PDAC 5":"1.43E+07"},{"Metabolite":"S-Adenosylhomocysteine","QC-2":"3.86E+06","QC-3":"3.91E+06","QC-4":"2.51E+06","QC-5":"4.22E+06","QC-6":"3.68E+06","Control PDAC 1":"2.00E+06","Control PDAC 2":"8.53E+06","Control PDAC 3":"6.21E+06","Control PDAC 4":"5.16E+06","Control PDAC 5":"3.93E+06","Control PDAC 6":"3.89E+06","Control PDAC 7":"3.40E+06","Control PDAC 8":"2.91E+06","Metronidazole PDAC 1":"5.32E+06","Metronidazole PDAC 2":"8.36E+06","Metronidazole PDAC 3":"6.17E+06","Metronidazole PDAC 4":"4.41E+06","Metronidazole PDAC 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5":"6.18E+08","Control PDAC 6":"6.09E+08","Control PDAC 7":"3.65E+08","Control PDAC 8":"1.77E+08","Metronidazole PDAC 1":"4.52E+06","Metronidazole PDAC 2":"4.51E+06","Metronidazole PDAC 3":"8.21E+06","Metronidazole PDAC 4":"6.67E+06","Metronidazole PDAC 5":"5.03E+06"},{"Metabolite":"Tropine","QC-2":"9.68E+06","QC-3":"7.12E+06","QC-4":"9.15E+06","QC-5":"8.65E+06","QC-6":"8.96E+06","Control PDAC 1":"2.39E+06","Control PDAC 2":"6.06E+06","Control PDAC 3":"3.53E+06","Control PDAC 4":"7.63E+06","Control PDAC 5":"3.49E+06","Control PDAC 6":"3.02E+06","Control PDAC 7":"7.56E+06","Control PDAC 8":"4.49E+06","Metronidazole PDAC 1":"2.35E+06","Metronidazole PDAC 2":"9.05E+06","Metronidazole PDAC 3":"2.75E+06","Metronidazole PDAC 4":"6.96E+06","Metronidazole PDAC 5":"2.90E+06"},{"Metabolite":"Uracil","QC-2":"1.13E+08","QC-3":"1.11E+08","QC-4":"1.10E+08","QC-5":"1.10E+08","QC-6":"1.14E+08","Control PDAC 1":"1.46E+08","Control PDAC 2":"1.91E+08","Control PDAC 3":"1.32E+08","Control PDAC 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