{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001902","ANALYSIS_ID":"AN003093","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":"POSITIVE","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":"5'-Methyladenosine M0","KA-010":"11773180","KA-011":"11339897","KA-012":"10691357","KA-013":"8359354","KA-014":"2956618","KA-016":"10716900"},{"Metabolite":"5'-Methyladenosine M1","KA-010":"519891","KA-011":"158281","KA-012":"NA","KA-013":"NA","KA-014":"NA","KA-016":"NA"},{"Metabolite":"5'-Methyladenosine M2","KA-010":"NA","KA-011":"91380","KA-012":"121455","KA-013":"NA","KA-014":"NA","KA-016":"NA"},{"Metabolite":"5'-Methyladenosine M4","KA-010":"528962","KA-011":"784179","KA-012":"234747","KA-013":"NA","KA-014":"NA","KA-016":"NA"},{"Metabolite":"5'-Methyladenosine M5","KA-010":"18583598","KA-011":"22707321","KA-012":"21150185","KA-013":"6125658","KA-014":"2001963","KA-016":"8776714"},{"Metabolite":"5'-Methyladenosine M6","KA-010":"NA","KA-011":"463046","KA-012":"460467","KA-013":"NA","KA-014":"NA","KA-016":"NA"},{"Metabolite":"Arginine Std","KA-010":"691103577","KA-011":"653104249","KA-012":"641292996","KA-013":"680266568","KA-014":"694412114","KA-016":"636745097"},{"Metabolite":"Dimethylglycine M0","KA-010":"137838","KA-011":"204437","KA-012":"209020","KA-013":"265560","KA-014":"344781","KA-016":"397190"},{"Metabolite":"Histidine","KA-010":"39178580","KA-011":"45342131","KA-012":"42643521","KA-013":"28427356","KA-014":"26236950","KA-016":"28303851"},{"Metabolite":"Histidine Std","KA-010":"493895802","KA-011":"499081565","KA-012":"519688846","KA-013":"491880094","KA-014":"465323914","KA-016":"485130464"},{"Metabolite":"Hydroxyproline M0","KA-010":"245984056","KA-011":"261891920","KA-012":"269524749","KA-013":"108822617","KA-014":"99317050","KA-016":"110567715"},{"Metabolite":"Hydroxyproline M1","KA-010":"11385503","KA-011":"14263313","KA-012":"14669577","KA-013":"4498946","KA-014":"3459223","KA-016":"4721900"},{"Metabolite":"Leucine-Isoleucine Std","KA-010":"3482190488","KA-011":"3509582642","KA-012":"3604417397","KA-013":"3395323570","KA-014":"3298586016","KA-016":"3371759751"},{"Metabolite":"Lysine Std","KA-010":"88375442","KA-011":"109539779","KA-012":"105218519","KA-013":"82650520","KA-014":"115854131","KA-016":"55610812"},{"Metabolite":"Methionine M0","KA-010":"39672901","KA-011":"48225383","KA-012":"41066621","KA-013":"42182575","KA-014":"37052776","KA-016":"40661377"},{"Metabolite":"Methionine M1","KA-010":"289140","KA-011":"2371523","KA-012":"974655","KA-013":"966123","KA-014":"635518","KA-016":"689940"},{"Metabolite":"Methionine M4","KA-010":"976103","KA-011":"1076153","KA-012":"551210","KA-013":"363369","KA-014":"NA","KA-016":"312374"},{"Metabolite":"Methionine M5","KA-010":"15108252","KA-011":"16599263","KA-012":"15206084","KA-013":"16233303","KA-014":"15538509","KA-016":"16445458"},{"Metabolite":"Methionine Std","KA-010":"1052934556","KA-011":"1037485161","KA-012":"1038662733","KA-013":"1026031172","KA-014":"981435897","KA-016":"1009108732"},{"Metabolite":"Phenylalanine Std","KA-010":"1709588841","KA-011":"1791193506","KA-012":"1885368524","KA-013":"1719205534","KA-014":"1644418286","KA-016":"1835465493"},{"Metabolite":"Pipecolate M0","KA-010":"2326937","KA-011":"2537228","KA-012":"1192978","KA-013":"1626572","KA-014":"968874","KA-016":"830956"},{"Metabolite":"Sarcosine M0","KA-010":"10571146","KA-011":"9676130","KA-012":"11808777","KA-013":"3667049","KA-014":"3884631","KA-016":"2525468"},{"Metabolite":"Threonine Std","KA-010":"260172272","KA-011":"259340367","KA-012":"275001156","KA-013":"255055061","KA-014":"247731965","KA-016":"239234452"},{"Metabolite":"Tyramine","KA-010":"1573021","KA-011":"1008486","KA-012":"2104932","KA-013":"822715","KA-014":"490610","KA-016":"816904"},{"Metabolite":"Tyrosine Std","KA-010":"628298855","KA-011":"658720991","KA-012":"696495753","KA-013":"621463565","KA-014":"577592164","KA-016":"638719228"},{"Metabolite":"Valine Std","KA-010":"797188955","KA-011":"785265507","KA-012":"810999039","KA-013":"791046236","KA-014":"740825162","KA-016":"790802300"},{"Metabolite":"2-Methylpropanoyl-CoA M13","KA-010":"6734","KA-011":"5480","KA-012":"3563","KA-013":"NA","KA-014":"NA","KA-016":"NA"},{"Metabolite":"2-Methylpropanoyl-CoA M18","KA-010":"18127","KA-011":"10925","KA-012":"15355","KA-013":"1840","KA-014":"1969","KA-016":"NA"},{"Metabolite":"2-Methylpropanoyl-CoA M19","KA-010":"5051","KA-011":"4615","KA-012":"NA","KA-013":"NA","KA-014":"NA","KA-016":"NA"},{"Metabolite":"2-Methylpropanoyl-CoA M2","KA-010":"NA","KA-011":"NA","KA-012":"NA","KA-013":"NA","KA-014":"1847","KA-016":"NA"},{"Metabolite":"2-Methylpropanoyl-CoA M4","KA-010":"1627","KA-011":"1560","KA-012":"NA","KA-013":"NA","KA-014":"NA","KA-016":"NA"},{"Metabolite":"Acetyl-CoA M0","KA-010":"32312","KA-011":"44961","KA-012":"58868","KA-013":"51839","KA-014":"58654","KA-016":"39828"},{"Metabolite":"Acetyl-CoA M1","KA-010":"7960","KA-011":"15047","KA-012":"9743","KA-013":"9056","KA-014":"7925","KA-016":"9762"},{"Metabolite":"Acetyl-CoA M2","KA-010":"20311","KA-011":"6800","KA-012":"17656","KA-013":"7893","KA-014":"30393","KA-016":"19282"},{"Metabolite":"Acetyl-CoA M3","KA-010":"NA","KA-011":"NA","KA-012":"NA","KA-013":"NA","KA-014":"5658","KA-016":"4950"},{"Metabolite":"Acetyl-CoA M4","KA-010":"1743","KA-011":"11280","KA-012":"2350","KA-013":"2447","KA-014":"12875","KA-016":"NA"},{"Metabolite":"Acetyl-CoA M5","KA-010":"56523","KA-011":"59417","KA-012":"83128","KA-013":"35602","KA-014":"50891","KA-016":"28721"},{"Metabolite":"Acetyl-CoA M6","KA-010":"7851","KA-011":"12519","KA-012":"30152","KA-013":"1590","KA-014":"10731","KA-016":"2427"},{"Metabolite":"Acetyl-CoA M7","KA-010":"22295","KA-011":"34891","KA-012":"24117","KA-013":"11521","KA-014":"15594","KA-016":"9715"},{"Metabolite":"Acetyl-CoA M8","KA-010":"NA","KA-011":"NA","KA-012":"NA","KA-013":"NA","KA-014":"2032","KA-016":"NA"},{"Metabolite":"CoA M0","KA-010":"95486","KA-011":"77781","KA-012":"116965","KA-013":"93031","KA-014":"81850","KA-016":"56497"},{"Metabolite":"CoA M1","KA-010":"15071","KA-011":"15908","KA-012":"16975","KA-013":"8918","KA-014":"6348","KA-016":"6962"},{"Metabolite":"CoA M2","KA-010":"4344","KA-011":"3114","KA-012":"2916","KA-013":"1678","KA-014":"1968","KA-016":"NA"},{"Metabolite":"CoA M4","KA-010":"NA","KA-011":"1156","KA-012":"5816","KA-013":"1377","KA-014":"1672","KA-016":"1363"},{"Metabolite":"CoA M5","KA-010":"155164","KA-011":"119218","KA-012":"129914","KA-013":"44779","KA-014":"41236","KA-016":"49444"},{"Metabolite":"CoA M6","KA-010":"13832","KA-011":"20375","KA-012":"23353","KA-013":"2773","KA-014":"4374","KA-016":"1793"},{"Metabolite":"HMG-CoA M5","KA-010":"2902","KA-011":"NA","KA-012":"3862","KA-013":"NA","KA-014":"NA","KA-016":"NA"},{"Metabolite":"Propanoyl-CoA M0","KA-010":"NA","KA-011":"NA","KA-012":"3442","KA-013":"4109","KA-014":"5385","KA-016":"NA"},{"Metabolite":"Propanoyl-CoA M1","KA-010":"NA","KA-011":"NA","KA-012":"NA","KA-013":"NA","KA-014":"2316","KA-016":"NA"},{"Metabolite":"Propanoyl-CoA M19","KA-010":"NA","KA-011":"NA","KA-012":"1408","KA-013":"3334","KA-014":"1909","KA-016":"3627"},{"Metabolite":"Propanoyl-CoA M5","KA-010":"14424","KA-011":"18068","KA-012":"12130","KA-013":"1935","KA-014":"10201","KA-016":"6797"},{"Metabolite":"Propanoyl-CoA M6","KA-010":"2303","KA-011":"NA","KA-012":"10074","KA-013":"NA","KA-014":"4095","KA-016":"1809"},{"Metabolite":"Creatine M0","KA-010":"454360570","KA-011":"479535335","KA-012":"483244013","KA-013":"204367381","KA-014":"198196868","KA-016":"210241919"},{"Metabolite":"Creatine M1","KA-010":"18158287","KA-011":"18641471","KA-012":"21292485","KA-013":"7701823","KA-014":"7705085","KA-016":"8568217"},{"Metabolite":"Creatinine M0","KA-010":"18753089","KA-011":"16791075","KA-012":"15898746","KA-013":"12145876","KA-014":"9801702","KA-016":"9187629"},{"Metabolite":"Creatinine M1","KA-010":"425568","KA-011":"88567","KA-012":"210376","KA-013":"NA","KA-014":"NA","KA-016":"NA"},{"Metabolite":"GSSG M0","KA-010":"31214217","KA-011":"33720794","KA-012":"34455446","KA-013":"26623537","KA-014":"25030829","KA-016":"24002225"},{"Metabolite":"GSSG M1","KA-010":"8305827","KA-011":"8568295","KA-012":"10066783","KA-013":"5859044","KA-014":"6445931","KA-016":"6210901"},{"Metabolite":"GSSG M2","KA-010":"13146707","KA-011":"13605570","KA-012":"12310107","KA-013":"7708921","KA-014":"6539089","KA-016":"7964895"},{"Metabolite":"GSSG M3","KA-010":"5376521","KA-011":"5831487","KA-012":"5753133","KA-013":"1879667","KA-014":"2418331","KA-016":"4140391"},{"Metabolite":"GSSG M4","KA-010":"4643342","KA-011":"5278618","KA-012":"5484159","KA-013":"756004","KA-014":"296998","KA-016":"2789941"},{"Metabolite":"GSSG M5","KA-010":"1098471","KA-011":"2531475","KA-012":"2196306","KA-013":"452673","KA-014":"NA","KA-016":"408259"},{"Metabolite":"GSSG M6","KA-010":"NA","KA-011":"NA","KA-012":"1142492","KA-013":"NA","KA-014":"NA","KA-016":"NA"},{"Metabolite":"Nicotinamide","KA-010":"35634926","KA-011":"36106337","KA-012":"35248361","KA-013":"29793120","KA-014":"10960037","KA-016":"28100942"},{"Metabolite":"Phosphocreatine M0","KA-010":"28576011","KA-011":"28951976","KA-012":"25779715","KA-013":"11261604","KA-014":"11875693","KA-016":"9174491"},{"Metabolite":"Phosphocreatine M1","KA-010":"829919","KA-011":"NA","KA-012":"265380","KA-013":"NA","KA-014":"NA","KA-016":"NA"},{"Metabolite":"dA M0","KA-010":"NA","KA-011":"NA","KA-012":"NA","KA-013":"116609","KA-014":"122131","KA-016":"NA"},{"Metabolite":"dG M0","KA-010":"60669869","KA-011":"160894703","KA-012":"47395614","KA-013":"62986721","KA-014":"58256593","KA-016":"50441669"},{"Metabolite":"dG M1","KA-010":"5360139","KA-011":"16315205","KA-012":"3120181","KA-013":"4098195","KA-014":"4076050","KA-016":"4032374"},{"Metabolite":"dG M2","KA-010":"3732089","KA-011":"9970853","KA-012":"1981291","KA-013":"1973424","KA-014":"2090921","KA-016":"1595688"},{"Metabolite":"dG M3","KA-010":"1498286","KA-011":"6787325","KA-012":"746777","KA-013":"656646","KA-014":"920642","KA-016":"592019"},{"Metabolite":"dG M4","KA-010":"7560191","KA-011":"22454227","KA-012":"4571427","KA-013":"3801795","KA-014":"2890116","KA-016":"2567467"},{"Metabolite":"dG M5","KA-010":"104975047","KA-011":"273091445","KA-012":"84682184","KA-013":"46469259","KA-014":"45069190","KA-016":"42091799"},{"Metabolite":"dG M6","KA-010":"6573243","KA-011":"18760530","KA-012":"4297528","KA-013":"1912012","KA-014":"1800926","KA-016":"651823"},{"Metabolite":"Alanine Std","KA-010":"179345141","KA-011":"185521052","KA-012":"188975893","KA-013":"181729554","KA-014":"868494","KA-016":"174492132"},{"Metabolite":"Glycine Std","KA-010":"48226861","KA-011":"48485692","KA-012":"45412175","KA-013":"51076071","KA-014":"41877620","KA-016":"44080749"},{"Metabolite":"A M0","KA-010":"58669539","KA-011":"157675039","KA-012":"47679352","KA-013":"62248539","KA-014":"53971094","KA-016":"53066633"},{"Metabolite":"A M1","KA-010":"5236595","KA-011":"16309916","KA-012":"4690858","KA-013":"5655142","KA-014":"5457841","KA-016":"4613015"},{"Metabolite":"A M2","KA-010":"3879480","KA-011":"10472100","KA-012":"2084109","KA-013":"1873225","KA-014":"2974640","KA-016":"1812840"},{"Metabolite":"A M3","KA-010":"1618120","KA-011":"6551879","KA-012":"823277","KA-013":"839177","KA-014":"859265","KA-016":"608534"},{"Metabolite":"A M4","KA-010":"8493447","KA-011":"23953329","KA-012":"6221787","KA-013":"3832924","KA-014":"3512497","KA-016":"3270804"},{"Metabolite":"A M5","KA-010":"101636377","KA-011":"269572046","KA-012":"85100438","KA-013":"44229150","KA-014":"42207706","KA-016":"42934432"},{"Metabolite":"A M6","KA-010":"7087183","KA-011":"17934915","KA-012":"5047052","KA-013":"1790552","KA-014":"1891355","KA-016":"1335599"},{"Metabolite":"Adenine M0","KA-010":"805863","KA-011":"928010","KA-012":"1967364","KA-013":"7503268","KA-014":"NA","KA-016":"195021"},{"Metabolite":"G M0","KA-010":"1063166","KA-011":"3068109","KA-012":"1155696","KA-013":"1333076","KA-014":"1847536","KA-016":"633578"},{"Metabolite":"G M5","KA-010":"NA","KA-011":"4680675","KA-012":"346173","KA-013":"NA","KA-014":"576435","KA-016":"NA"},{"Metabolite":"Inosine M0","KA-010":"1172639","KA-011":"1041563","KA-012":"378897","KA-013":"1472912","KA-014":"2243268","KA-016":"2378568"},{"Metabolite":"Inosine M5","KA-010":"1015767","KA-011":"3751534","KA-012":"1735193","KA-013":"619485","KA-014":"1990435","KA-016":"1067983"},{"Metabolite":"U M2","KA-010":"148408","KA-011":"295022","KA-012":"139071","KA-013":"156596","KA-014":"NA","KA-016":"331220"},{"Metabolite":"Hypoxanthine M0","KA-010":"1354018","KA-011":"4477090","KA-012":"3309440","KA-013":"2978150","KA-014":"5879226","KA-016":"4060926"},{"Metabolite":"Citrulline M0","KA-010":"2343493","KA-011":"1386940","KA-012":"2780360","KA-013":"983798","KA-014":"1584966","KA-016":"2968748"}],

"Metabolites":[{"Metabolite":"5'-Methyladenosine M0","KEGG ID":"C00170","Formula":"C11H15N5O3S","m/z":"298.0968","RT":"3.2","Polarity":"positive"},{"Metabolite":"5'-Methyladenosine M1","KEGG ID":"C00170","Formula":"C11H15N5O3S","m/z":"299.1002","RT":"3.2","Polarity":"positive"},{"Metabolite":"5'-Methyladenosine M2","KEGG ID":"C00170","Formula":"C11H15N5O3S","m/z":"300.1035","RT":"3.2","Polarity":"positive"},{"Metabolite":"5'-Methyladenosine M4","KEGG ID":"C00170","Formula":"C11H15N5O3S","m/z":"302.1102","RT":"3.2","Polarity":"positive"},{"Metabolite":"5'-Methyladenosine M5","KEGG ID":"C00170","Formula":"C11H15N5O3S","m/z":"303.1136","RT":"3.2","Polarity":"positive"},{"Metabolite":"5'-Methyladenosine M6","KEGG ID":"C00170","Formula":"C11H15N5O3S","m/z":"304.1169","RT":"3.2","Polarity":"positive"},{"Metabolite":"Arginine Std","KEGG ID":"C00062","Formula":"C6H14N4O2","m/z":"185.1272","RT":"9","Polarity":"positive"},{"Metabolite":"Dimethylglycine M0","KEGG ID":"C01026","Formula":"C4H9NO2","m/z":"104.0706","RT":"4.5","Polarity":"positive"},{"Metabolite":"Histidine","KEGG ID":"C00135","Formula":"C6H9N3O2","m/z":"156.0768","RT":"8.8","Polarity":"positive"},{"Metabolite":"Histidine Std","KEGG ID":"C00135","Formula":"C6H9N3O3","m/z":"165.0879","RT":"8.8","Polarity":"positive"},{"Metabolite":"Hydroxyproline M0","KEGG ID":"C01157","Formula":"C5H9NO3","m/z":"132.0655","RT":"7.2","Polarity":"positive"},{"Metabolite":"Hydroxyproline M1","KEGG ID":"C01157","Formula":"C5H9NO3","m/z":"133.0689","RT":"7.2","Polarity":"positive"},{"Metabolite":"Leucine-Isoleucine Std","KEGG ID":"C00123","Formula":"C6H13NO2","m/z":"139.119","RT":"6","Polarity":"positive"},{"Metabolite":"Lysine Std","KEGG ID":"C00047","Formula":"C6H14N2O4","m/z":"155.127","RT":"9.5","Polarity":"positive"},{"Metabolite":"Methionine M0","KEGG ID":"C00073","Formula":"C5H11NO2S","m/z":"150.0583","RT":"6.7","Polarity":"positive"},{"Metabolite":"Methionine M1","KEGG ID":"C00073","Formula":"C5H11NO2S","m/z":"151.0617","RT":"6.7","Polarity":"positive"},{"Metabolite":"Methionine M4","KEGG ID":"C00073","Formula":"C5H11NO2S","m/z":"154.0717","RT":"6.7","Polarity":"positive"},{"Metabolite":"Methionine M5","KEGG ID":"C00073","Formula":"C5H11NO2S","m/z":"155.0751","RT":"6.7","Polarity":"positive"},{"Metabolite":"Methionine Std","KEGG ID":"C00073","Formula":"C5H11NO2S","m/z":"156.0721","RT":"6.7","Polarity":"positive"},{"Metabolite":"Phenylalanine Std","KEGG ID":"C00079","Formula":"C9H11NO3","m/z":"176.1134","RT":"6.5","Polarity":"positive"},{"Metabolite":"Pipecolate M0","KEGG ID":"C00408","Formula":"C6H11NO2","m/z":"130.0863","RT":"9.8","Polarity":"positive"},{"Metabolite":"Sarcosine M0","KEGG ID":"C00213","Formula":"C3H7NO2","m/z":"90.055","RT":"8","Polarity":"positive"},{"Metabolite":"Threonine Std","KEGG ID":"C00188","Formula":"C4H9NO3","m/z":"125.076","RT":"8.2","Polarity":"positive"},{"Metabolite":"Tyramine","KEGG ID":"C00483","Formula":"C8H11NO","m/z":"138.0913","RT":"2.6","Polarity":"positive"},{"Metabolite":"Tyrosine Std","KEGG ID":"C00082","Formula":"C9H11NO3","m/z":"192.1084","RT":"8","Polarity":"positive"},{"Metabolite":"Valine Std","KEGG ID":"C00183","Formula":"C5H11NO2","m/z":"124.1","RT":"6.3","Polarity":"positive"},{"Metabolite":"2-Methylpropanoyl-CoA M13","KEGG ID":"C00630","Formula":"C25H42N7O17P3S","m/z":"851.2079","RT":"22","Polarity":"positive"},{"Metabolite":"2-Methylpropanoyl-CoA M18","KEGG ID":"C00630","Formula":"C25H42N7O17P3S","m/z":"856.2247","RT":"22","Polarity":"positive"},{"Metabolite":"2-Methylpropanoyl-CoA M19","KEGG ID":"C00630","Formula":"C25H42N7O17P3S","m/z":"857.228","RT":"22","Polarity":"positive"},{"Metabolite":"2-Methylpropanoyl-CoA M2","KEGG ID":"C00630","Formula":"C25H42N7O17P3S","m/z":"840.1711","RT":"22","Polarity":"positive"},{"Metabolite":"2-Methylpropanoyl-CoA M4","KEGG ID":"C00630","Formula":"C25H42N7O17P3S","m/z":"842.1778","RT":"22","Polarity":"positive"},{"Metabolite":"Acetyl-CoA M0","KEGG ID":"C00024","Formula":"C23H38N7O17P3S","m/z":"810.1331","RT":"22","Polarity":"positive"},{"Metabolite":"Acetyl-CoA M1","KEGG ID":"C00024","Formula":"C23H38N7O17P3S","m/z":"811.1364","RT":"22","Polarity":"positive"},{"Metabolite":"Acetyl-CoA M2","KEGG ID":"C00024","Formula":"C23H38N7O17P3S","m/z":"812.1398","RT":"22","Polarity":"positive"},{"Metabolite":"Acetyl-CoA M3","KEGG ID":"C00024","Formula":"C23H38N7O17P3S","m/z":"813.1431","RT":"22","Polarity":"positive"},{"Metabolite":"Acetyl-CoA M4","KEGG ID":"C00024","Formula":"C23H38N7O17P3S","m/z":"814.1465","RT":"22","Polarity":"positive"},{"Metabolite":"Acetyl-CoA M5","KEGG ID":"C00024","Formula":"C23H38N7O17P3S","m/z":"815.1498","RT":"22","Polarity":"positive"},{"Metabolite":"Acetyl-CoA M6","KEGG ID":"C00024","Formula":"C23H38N7O17P3S","m/z":"816.1532","RT":"22","Polarity":"positive"},{"Metabolite":"Acetyl-CoA M7","KEGG ID":"C00024","Formula":"C23H38N7O17P3S","m/z":"817.1565","RT":"22","Polarity":"positive"},{"Metabolite":"Acetyl-CoA M8","KEGG ID":"C00024","Formula":"C23H38N7O17P3S","m/z":"818.1599","RT":"22","Polarity":"positive"},{"Metabolite":"CoA M0","KEGG ID":"C00010","Formula":"C21H36N7O16P3S","m/z":"768.1225","RT":"21.8","Polarity":"positive"},{"Metabolite":"CoA M1","KEGG ID":"C00010","Formula":"C21H36N7O16P3S","m/z":"769.1258","RT":"21.8","Polarity":"positive"},{"Metabolite":"CoA M2","KEGG ID":"C00010","Formula":"C21H36N7O16P3S","m/z":"770.1292","RT":"21.8","Polarity":"positive"},{"Metabolite":"CoA M4","KEGG ID":"C00010","Formula":"C21H36N7O16P3S","m/z":"772.1359","RT":"21.8","Polarity":"positive"},{"Metabolite":"CoA M5","KEGG ID":"C00010","Formula":"C21H36N7O16P3S","m/z":"773.1392","RT":"21.8","Polarity":"positive"},{"Metabolite":"CoA M6","KEGG ID":"C00010","Formula":"C21H36N7O16P3S","m/z":"774.1426","RT":"21.8","Polarity":"positive"},{"Metabolite":"HMG-CoA M5","KEGG ID":"C00356","Formula":"C27H44N7O20P3S","m/z":"917.1815","RT":"22.5","Polarity":"positive"},{"Metabolite":"Propanoyl-CoA M0","KEGG ID":"C00100","Formula":"C24H40N7O17P3S","m/z":"824.1487","RT":"21.5","Polarity":"positive"},{"Metabolite":"Propanoyl-CoA M1","KEGG ID":"C00100","Formula":"C24H40N7O17P3S","m/z":"825.1521","RT":"21.5","Polarity":"positive"},{"Metabolite":"Propanoyl-CoA M19","KEGG ID":"C00100","Formula":"C24H40N7O17P3S","m/z":"843.2124","RT":"21.5","Polarity":"positive"},{"Metabolite":"Propanoyl-CoA M5","KEGG ID":"C00100","Formula":"C24H40N7O17P3S","m/z":"829.1655","RT":"21.5","Polarity":"positive"},{"Metabolite":"Propanoyl-CoA M6","KEGG ID":"C00100","Formula":"C24H40N7O17P3S","m/z":"830.1688","RT":"21.5","Polarity":"positive"},{"Metabolite":"Creatine M0","KEGG ID":"C00300","Formula":"C4H9N3O2","m/z":"132.0768","RT":"7","Polarity":"positive"},{"Metabolite":"Creatine M1","KEGG ID":"C00300","Formula":"C4H9N3O2","m/z":"133.0801","RT":"7","Polarity":"positive"},{"Metabolite":"Creatinine M0","KEGG ID":"C00300","Formula":"C4H7N3O1","m/z":"114.0662","RT":"3.9","Polarity":"positive"},{"Metabolite":"Creatinine M1","KEGG ID":"C00300","Formula":"C4H7N3O1","m/z":"115.0695","RT":"3.9","Polarity":"positive"},{"Metabolite":"GSSG M0","KEGG ID":"C00127","Formula":"C20H32N6O12S2","m/z":"613.1592","RT":"17","Polarity":"positive"},{"Metabolite":"GSSG M1","KEGG ID":"C00127","Formula":"C20H32N6O12S2","m/z":"614.1626","RT":"17","Polarity":"positive"},{"Metabolite":"GSSG M2","KEGG ID":"C00127","Formula":"C20H32N6O12S2","m/z":"615.1659","RT":"17","Polarity":"positive"},{"Metabolite":"GSSG M3","KEGG ID":"C00127","Formula":"C20H32N6O12S2","m/z":"616.1693","RT":"17","Polarity":"positive"},{"Metabolite":"GSSG M4","KEGG ID":"C00127","Formula":"C20H32N6O12S2","m/z":"617.1726","RT":"17","Polarity":"positive"},{"Metabolite":"GSSG M5","KEGG ID":"C00127","Formula":"C20H32N6O12S2","m/z":"618.176","RT":"17","Polarity":"positive"},{"Metabolite":"GSSG M6","KEGG ID":"C00127","Formula":"C20H32N6O12S2","m/z":"619.1793","RT":"17","Polarity":"positive"},{"Metabolite":"Nicotinamide","KEGG ID":"C00153","Formula":"C6H6N2O","m/z":"123.0553","RT":"2.8","Polarity":"positive"},{"Metabolite":"Phosphocreatine M0","KEGG ID":"C02305","Formula":"C4H10N3O5P","m/z":"212.0431","RT":"16.1","Polarity":"positive"},{"Metabolite":"Phosphocreatine M1","KEGG ID":"C02305","Formula":"C4H10N3O5P","m/z":"213.0464","RT":"16.1","Polarity":"positive"},{"Metabolite":"dA M0","KEGG ID":"C00559","Formula":"C10H13N5O3","m/z":"252.1086","RT":"3.7","Polarity":"positive"},{"Metabolite":"dG M0","KEGG ID":"C00330","Formula":"C10H13N5O4","m/z":"268.1035","RT":"4","Polarity":"positive"},{"Metabolite":"dG M1","KEGG ID":"C00330","Formula":"C10H13N5O4","m/z":"269.1069","RT":"4","Polarity":"positive"},{"Metabolite":"dG M2","KEGG ID":"C00330","Formula":"C10H13N5O4","m/z":"270.1102","RT":"4","Polarity":"positive"},{"Metabolite":"dG M3","KEGG ID":"C00330","Formula":"C10H13N5O4","m/z":"271.1136","RT":"4","Polarity":"positive"},{"Metabolite":"dG M4","KEGG ID":"C00330","Formula":"C10H13N5O4","m/z":"272.1169","RT":"4","Polarity":"positive"},{"Metabolite":"dG M5","KEGG ID":"C00330","Formula":"C10H13N5O4","m/z":"273.1203","RT":"4","Polarity":"positive"},{"Metabolite":"dG M6","KEGG ID":"C00330","Formula":"C10H13N5O4","m/z":"274.1236","RT":"4","Polarity":"positive"},{"Metabolite":"Alanine Std","KEGG ID":"C00041","Formula":"C3H7NO2","m/z":"94.062","RT":"7","Polarity":"positive"},{"Metabolite":"Glycine Std","KEGG ID":"C00037","Formula":"C2H5NO2","m/z":"79.043","RT":"8.7","Polarity":"positive"},{"Metabolite":"A M0","KEGG ID":"C00212","Formula":"C10H13N5O4","m/z":"268.104","RT":"4","Polarity":"positive"},{"Metabolite":"A M1","KEGG ID":"C00212","Formula":"C10H13N5O4","m/z":"269.1074","RT":"4","Polarity":"positive"},{"Metabolite":"A M2","KEGG ID":"C00212","Formula":"C10H13N5O4","m/z":"270.1107","RT":"4","Polarity":"positive"},{"Metabolite":"A M3","KEGG ID":"C00212","Formula":"C10H13N5O4","m/z":"271.1141","RT":"4","Polarity":"positive"},{"Metabolite":"A M4","KEGG ID":"C00212","Formula":"C10H13N5O4","m/z":"272.1174","RT":"4","Polarity":"positive"},{"Metabolite":"A M5","KEGG ID":"C00212","Formula":"C10H13N5O4","m/z":"273.1208","RT":"4","Polarity":"positive"},{"Metabolite":"A M6","KEGG ID":"C00212","Formula":"C10H13N5O4","m/z":"274.1241","RT":"4","Polarity":"positive"},{"Metabolite":"Adenine M0","KEGG ID":"C00147","Formula":"C5H5N5","m/z":"136.0618","RT":"5.4","Polarity":"positive"},{"Metabolite":"G M0","KEGG ID":"C00387","Formula":"C10H13N5O5","m/z":"284.099","RT":"7.7","Polarity":"positive"},{"Metabolite":"G M5","KEGG ID":"C00387","Formula":"C10H13N5O5","m/z":"289.1157","RT":"7.7","Polarity":"positive"},{"Metabolite":"Inosine M0","KEGG ID":"C00294","Formula":"C10H12N4O5","m/z":"269.0881","RT":"8.6","Polarity":"positive"},{"Metabolite":"Inosine M5","KEGG ID":"C00294","Formula":"C10H12N4O5","m/z":"274.1048","RT":"8.6","Polarity":"positive"},{"Metabolite":"U M2","KEGG ID":"C00299","Formula":"C9H12N2O6","m/z":"247.0835","RT":"4.9","Polarity":"positive"},{"Metabolite":"Hypoxanthine M0","KEGG ID":"C00262","Formula":"C5H4N4O","m/z":"137.0458","RT":"8.3","Polarity":"positive"},{"Metabolite":"Citrulline M0","KEGG ID":"C00327","Formula":"C6H13N3O3","m/z":"176.103","RT":"8.7","Polarity":"positive"}]
}

}