{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001902","ANALYSIS_ID":"AN003094","VERSION":"1","CREATED_ON":"August 11, 2021, 6:00 pm"},

"PROJECT":{"PROJECT_TITLE":"Metabolomics analysis of AsPC-1 PDAC cells treated with Porcupine inhibitor (LGK974)","PROJECT_SUMMARY":"WNT signaling promotes pancreatic ductal adenocarcinoma (PDAC) through diverse effects on proliferation, differentiation, survival, and stemness. A subset of PDAC with inactivating mutations in ring finger protein 43 (RNF43) have growth dependency on autocrine WNT ligand signaling, which renders them susceptible to porcupine inhibitors (PORCNi) that block WNT ligand acylation and secretion. For this study, non-targeted metabolomic analyses were performed to explore the therapeutic response of RNF43-mutant PDAC to the PORCNi LGK974. AsPC-1 (RNF43-mutant) PDAC cells were treated with 25 nM LGK974 to explore stable isotope-resolved metabolomics with uniform 1, D-glucose [U13-C6] labeling.","INSTITUTE":"UCLA","DEPARTMENT":"Pathology & Laboratory Medicine","LABORATORY":"Dawson Lab","LAST_NAME":"David","FIRST_NAME":"Dawson","ADDRESS":"10833 Le Conte Avenue, Los Angeles, CA, 90095, USA","EMAIL":"ddawson@mednet.ucla.edu","PHONE":"(310) 267-2799"},

"STUDY":{"STUDY_TITLE":"Metabolomics analysis of AsPC-1 PDAC cells treated with Porcupine inhibitor (LGK974)","STUDY_SUMMARY":"WNT signaling promotes pancreatic ductal adenocarcinoma (PDAC) through diverse effects on proliferation, differentiation, survival, and stemness. A subset of PDAC with inactivating mutations in ring finger protein 43 (RNF43) have growth dependency on autocrine WNT ligand signaling, which renders them susceptible to porcupine inhibitors (PORCNi) that block WNT ligand acylation and secretion. For this study, non-targeted metabolomic analyses were performed to explore the therapeutic response of RNF43-mutant PDAC to the PORCNi LGK974. AsPC-1 (RNF43-mutant) PDAC cells were treated with 25 nM LGK974 to explore stable isotope-resolved metabolomics with uniform 1, D-glucose [U13-C6] labeling.","INSTITUTE":"University of California, Los Angeles","DEPARTMENT":"Pathology & Laboratory Medicine","LABORATORY":"Dawson Lab","LAST_NAME":"Dawson","FIRST_NAME":"David","ADDRESS":"10833 LeConte Avenue","EMAIL":"ddawson@mednet.ucla.edu","NUM_GROUPS":"2","TOTAL_SUBJECTS":"6","PHONE":"310-825-0618"},

"SUBJECT":{"SUBJECT_TYPE":"Mammal","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"KA-010",
"Factors":{"Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"KA-010"}
},
{
"Subject ID":"-",
"Sample ID":"KA-011",
"Factors":{"Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"KA-011"}
},
{
"Subject ID":"-",
"Sample ID":"KA-012",
"Factors":{"Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"KA-012"}
},
{
"Subject ID":"-",
"Sample ID":"KA-013",
"Factors":{"Treatment":"25 nM LGK974"},
"Additional sample data":{"RAW_FILE_NAME":"KA-013"}
},
{
"Subject ID":"-",
"Sample ID":"KA-014",
"Factors":{"Treatment":"25 nM LGK974"},
"Additional sample data":{"RAW_FILE_NAME":"KA-014"}
},
{
"Subject ID":"-",
"Sample ID":"KA-016",
"Factors":{"Treatment":"25 nM LGK974"},
"Additional sample data":{"RAW_FILE_NAME":"KA-016"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"AsPC-1 PDAC cells were treated with DMSO vehicle control or 25 nM LGK974 (in triplicate per group). 1 x 10^6 cells were washed with ice-cold 150 mM ammonium acetate twice before adding 1 mL of ice-cold 80% methanol. After vigorous vortexing, samples were centrifuged at maximum speed, the aqueous layer was transferred to a glass vial and the metabolites were dried under vacuum. Metabolites were resuspended in 50 μL 70% acetonitrile (ACN) and 5 μL of this solution used for the mass spectrometer-based analysis. The analysis was performed on a Q Exactive (Thermo Fisher Scientific) in polarity-switching mode with positive voltage 4.0 kV and negative voltage 4.0 kV. The mass spectrometer was coupled to an UltiMate 3000RSLC (Thermo Fisher Scientific) UHPLC system. Mobile phase A was 5 mM ammonium acetate (NH4AcO), pH 9.9, B was acetonitrile and the separation achieved on a Luna 3 mm NH2 100 A column (150 × 2.0 mm, Phenomenex). The flow was 200 μL/min, and the gradient ran from 15% A to 95% A in 18 min, followed by an isocratic step for 9 min and re-equilibration for 7 min. Metabolites were detected and quantified as area under the curve based on retention time and accurate mass (≤ 3 p.p.m.) using the TraceFinder 3.1 (Thermo Fisher Scientific). Relative amounts of metabolites between various conditions, as well as percentage of [13C6] glucose labelling, were calculated and corrected for naturally occurring 13C abundance.","SAMPLE_TYPE":"Cultured cells"},

"TREATMENT":{"TREATMENT_SUMMARY":"AsPC-1 PDAC cells were plated at 500,000 cells per well in 6 well plates in ultra-low attachment conditions. Cells were pre-treated with 25 nM LGK974 or DMSO vehicle control for 12 hours, maintained in normal media conditions. Media was exchanged with [13C6] glucose labeling media and cells were re-treated with 25 nM LGK974 or DMSO vehicle control for 24 hours."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Cells were washed with ice-cold 150 mM ammonium acetate twice before adding 1 mL of ice-cold 80% methanol. After vigorous vortexing, samples were centrifuged at maximum speed, the aqueous layer was transferred to a glass vial and the metabolites were dried under vacuum. Metabolites were resuspended in 50 μL 70% acetonitrile (ACN) and 5 μL of this solution used for the mass spectrometer-based analysis. The analysis was performed on a Q Exactive (Thermo Fisher Scientific) in polarity-switching mode with positive voltage 4.0 kV and negative voltage 4.0 kV. The mass spectrometer was coupled to an UltiMate 3000RSLC (Thermo Fisher Scientific) UHPLC system. Mobile phase A was 5 mM ammonium acetate (NH4AcO), pH 9.9, B was acetonitrile and the separation achieved on a Luna 3 mm NH2 100 A column (150 × 2.0 mm, Phenomenex). The flow was 200 μL/min, and the gradient ran from 15% A to 95% A in 18 min, followed by an isocratic step for 9 min and re-equilibration for 7 min. Metabolites were detected and quantified as area under the curve based on retention time and accurate mass (≤ 3 p.p.m.) using the TraceFinder 3.1 (Thermo Fisher Scientific). Relative amounts of metabolites between various conditions, as well as percentage of [13C6]glucose labeling, were calculated and corrected for naturally occurring 13C abundance."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"Mobile phase A was 5 mM ammonium acetate (NH4AcO), pH 9.9, B was acetonitrile and the separation achieved on a Luna 3 mm NH2 100 A column (150 × 2.0 mm, Phenomenex). The flow was 200 μL/min, and the gradient ran from 15% A to 95% A in 18 min, followed by an isocratic step for 9 min and re-equilibration for 7 min.","CHROMATOGRAPHY_TYPE":"Normal phase","INSTRUMENT_NAME":"Q Exactive","COLUMN_NAME":"Luna 3 mm NH2 100 A","FLOW_RATE":"200 uL/min","SOLVENT_A":"5 mM ammonium acetate (NH4AcO), pH 9.9","SOLVENT_B":"acetonitrile"},

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

"MS":{"INSTRUMENT_NAME":"Thermo Q Exactive Orbitrap","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"API","ION_MODE":"NEGATIVE","MS_COMMENTS":"Metabolites were detected and quantified as area under the curve based on retention time and accurate mass (≤ 3 p.p.m.) using the TraceFinder 3.1 (Thermo Fisher Scientific). Relative amounts of metabolites between various conditions, as well as percentage of [13C6] glucose labeling, were calculated and corrected for naturally occurring 13C abundance.","ION_SPRAY_VOLTAGE":"4000"},

"MS_METABOLITE_DATA":{
"Units":"area",

"Data":[{"Metabolite":"2-Oxoadipate M0","KA-010":"1013239","KA-011":"252001","KA-012":"343304","KA-013":"251417","KA-014":"NA","KA-016":"499638"},{"Metabolite":"5-Oxoproline M0","KA-010":"35813218","KA-011":"42272952","KA-012":"39952544","KA-013":"33325723","KA-014":"22898313","KA-016":"21104363"},{"Metabolite":"5-Oxoproline M1","KA-010":"1803893","KA-011":"1974167","KA-012":"1980506","KA-013":"1493688","KA-014":"862658","KA-016":"336914"},{"Metabolite":"5-Oxoproline M2","KA-010":"1866482","KA-011":"1395782","KA-012":"1060355","KA-013":"1298829","KA-014":"764480","KA-016":"688638"},{"Metabolite":"5-Oxoproline M3","KA-010":"294302","KA-011":"192962","KA-012":"234472","KA-013":"321295","KA-014":"83587","KA-016":"NA"},{"Metabolite":"5-Oxoproline M4","KA-010":"117182","KA-011":"72522","KA-012":"217199","KA-013":"NA","KA-014":"NA","KA-016":"NA"},{"Metabolite":"5-Oxoproline M5","KA-010":"244063","KA-011":"173171","KA-012":"111870","KA-013":"NA","KA-014":"NA","KA-016":"NA"},{"Metabolite":"Homocysteine M0","KA-010":"NA","KA-011":"NA","KA-012":"NA","KA-013":"2291527","KA-014":"2809009","KA-016":"3229201"},{"Metabolite":"Norvaline","KA-010":"106612254","KA-011":"108732552","KA-012":"101727866","KA-013":"68637578","KA-014":"67188297","KA-016":"70908844"},{"Metabolite":"Orotidine M5","KA-010":"212225","KA-011":"413212","KA-012":"1110411","KA-013":"NA","KA-014":"NA","KA-016":"NA"},{"Metabolite":"Orotidine M8","KA-010":"NA","KA-011":"NA","KA-012":"106023","KA-013":"NA","KA-014":"NA","KA-016":"NA"},{"Metabolite":"ATP M7","KA-010":"NA","KA-011":"85074","KA-012":"NA","KA-013":"NA","KA-014":"NA","KA-016":"NA"},{"Metabolite":"NADP+","KA-010":"582637","KA-011":"490629","KA-012":"1104297","KA-013":"264219","KA-014":"680522","KA-016":"188945"},{"Metabolite":"dCMP 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}

}