{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001154","ANALYSIS_ID":"AN001945","VERSION":"1","CREATED_ON":"April 24, 2019, 4:23 pm"},

"PROJECT":{"PROJECT_TITLE":"A comprehensive plasma metabolomics dataset for a cohort of mouse knockouts within the International Mouse Phenotyping Consortium","PROJECT_TYPE":"Observational study","PROJECT_SUMMARY":"Untargeted and targeted metabolomics datasets were acquired for blood plasma samples of 30 mouse knockouts and the wildtype strain within the International Mouse Phenotyping Consortium (IMPC http://www.mousephenotype.org/). West Coast Metabolomics Center at UC Davis (https://metabolomics.ucdavis.edu/) conducted the metabolomics analyses.","INSTITUTE":"University of California","DEPARTMENT":"Genome Center","LAST_NAME":"Barupal","FIRST_NAME":"Dinessh","ADDRESS":"451 Health Science Drive, West Coast Metabolomics Center, Davis, California, 95616, USA","EMAIL":"dinkumar@ucdavis.edu","PHONE":"5309794354"},

"STUDY":{"STUDY_TITLE":"A comprehensive plasma metabolomics dataset for a cohort of mouse knockouts within the International Mouse Phenotyping Consortium","STUDY_SUMMARY":"Untargeted and targeted metabolomics datasets were acquired for blood plasma samples of 30 mouse knockouts within the International Mouse Phenotyping Consortium (IMPC). http://www.mousephenotype.org/. West Coast Metabolomics Center at UC Davis (https://metabolomics.ucdavis.edu/) conducted the metabolomics analyses.","INSTITUTE":"University of California","DEPARTMENT":"Genome Center","LABORATORY":"West Coast Metabolomics Center","LAST_NAME":"Barupal","FIRST_NAME":"Dinesh","ADDRESS":"451 East Health Science Drive","EMAIL":"dinkumar@ucdavis.edu","PHONE":"5309794354","NUM_GROUPS":"31","TOTAL_SUBJECTS":"220","NUM_MALES":"110","NUM_FEMALES":"110"},

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"Additional sample data":{"Gender":"M","zygosity":"+/-"}
},
{
"Subject ID":"MOUSE_128",
"Sample ID":"424984_128",
"Factors":{"Genotype":"Dync1li1"},
"Additional sample data":{"Gender":"M","zygosity":"+/-"}
},
{
"Subject ID":"MOUSE_129",
"Sample ID":"427987_129",
"Factors":{"Genotype":"Dync1li1"},
"Additional sample data":{"Gender":"M","zygosity":"+/-"}
},
{
"Subject ID":"MOUSE_130",
"Sample ID":"428092_130",
"Factors":{"Genotype":"Dync1li1"},
"Additional sample data":{"Gender":"F","zygosity":"+/-"}
},
{
"Subject ID":"MOUSE_131",
"Sample ID":"447115_131",
"Factors":{"Genotype":"Dync1li1"},
"Additional sample data":{"Gender":"F","zygosity":"+/-"}
},
{
"Subject ID":"MOUSE_132",
"Sample ID":"447116_132",
"Factors":{"Genotype":"Dync1li1"},
"Additional sample data":{"Gender":"F","zygosity":"+/-"}
},
{
"Subject ID":"MOUSE_133",
"Sample ID":"215489_133",
"Factors":{"Genotype":"Plk1"},
"Additional sample data":{"Gender":"M","zygosity":"+/-"}
},
{
"Subject ID":"MOUSE_134",
"Sample ID":"215490_134",
"Factors":{"Genotype":"Plk1"},
"Additional sample data":{"Gender":"M","zygosity":"+/-"}
},
{
"Subject ID":"MOUSE_135",
"Sample ID":"215491_135",
"Factors":{"Genotype":"Plk1"},
"Additional sample data":{"Gender":"M","zygosity":"+/-"}
},
{
"Subject ID":"MOUSE_136",
"Sample ID":"221098_136",
"Factors":{"Genotype":"Plk1"},
"Additional sample data":{"Gender":"F","zygosity":"+/-"}
},
{
"Subject ID":"MOUSE_137",
"Sample ID":"230007_137",
"Factors":{"Genotype":"Plk1"},
"Additional sample data":{"Gender":"F","zygosity":"+/-"}
},
{
"Subject ID":"MOUSE_138",
"Sample ID":"230010_138",
"Factors":{"Genotype":"Plk1"},
"Additional sample data":{"Gender":"F","zygosity":"+/-"}
},
{
"Subject ID":"MOUSE_139",
"Sample ID":"448910_139",
"Factors":{"Genotype":"Pttg1"},
"Additional sample data":{"Gender":"M","zygosity":"-/-"}
},
{
"Subject ID":"MOUSE_140",
"Sample ID":"448913_140",
"Factors":{"Genotype":"Pttg1"},
"Additional sample data":{"Gender":"M","zygosity":"-/-"}
},
{
"Subject ID":"MOUSE_141",
"Sample ID":"448924_141",
"Factors":{"Genotype":"Pttg1"},
"Additional sample data":{"Gender":"M","zygosity":"-/-"}
},
{
"Subject ID":"MOUSE_142",
"Sample ID":"493894_142",
"Factors":{"Genotype":"Pttg1"},
"Additional sample data":{"Gender":"F","zygosity":"-/-"}
},
{
"Subject ID":"MOUSE_143",
"Sample ID":"493806_143",
"Factors":{"Genotype":"Pttg1"},
"Additional sample data":{"Gender":"F","zygosity":"-/-"}
},
{
"Subject ID":"MOUSE_144",
"Sample ID":"508035_144",
"Factors":{"Genotype":"Pttg1"},
"Additional sample data":{"Gender":"F","zygosity":"-/-"}
},
{
"Subject ID":"MOUSE_145",
"Sample ID":"244183_145",
"Factors":{"Genotype":"Phyh"},
"Additional sample data":{"Gender":"M","zygosity":"-/-"}
},
{
"Subject ID":"MOUSE_146",
"Sample ID":"257899_146",
"Factors":{"Genotype":"Phyh"},
"Additional sample data":{"Gender":"M","zygosity":"-/-"}
},
{
"Subject ID":"MOUSE_147",
"Sample ID":"257807_147",
"Factors":{"Genotype":"Phyh"},
"Additional sample data":{"Gender":"M","zygosity":"-/-"}
},
{
"Subject ID":"MOUSE_148",
"Sample ID":"244289_148",
"Factors":{"Genotype":"Phyh"},
"Additional sample data":{"Gender":"F","zygosity":"-/-"}
},
{
"Subject ID":"MOUSE_149",
"Sample ID":"218139_149",
"Factors":{"Genotype":"Phyh"},
"Additional sample data":{"Gender":"F","zygosity":"-/-"}
},
{
"Subject ID":"MOUSE_150",
"Sample ID":"218142_150",
"Factors":{"Genotype":"Phyh"},
"Additional sample data":{"Gender":"F","zygosity":"-/-"}
},
{
"Subject ID":"MOUSE_151",
"Sample ID":"345319_151",
"Factors":{"Genotype":"Mvk"},
"Additional sample data":{"Gender":"M","zygosity":"+/-"}
},
{
"Subject ID":"MOUSE_152",
"Sample ID":"345321_152",
"Factors":{"Genotype":"Mvk"},
"Additional sample data":{"Gender":"M","zygosity":"+/-"}
},
{
"Subject ID":"MOUSE_153",
"Sample ID":"345323_153",
"Factors":{"Genotype":"Mvk"},
"Additional sample data":{"Gender":"M","zygosity":"+/-"}
},
{
"Subject ID":"MOUSE_154",
"Sample ID":"328195_154",
"Factors":{"Genotype":"Mvk"},
"Additional sample data":{"Gender":"F","zygosity":"+/-"}
},
{
"Subject ID":"MOUSE_155",
"Sample ID":"328199_155",
"Factors":{"Genotype":"Mvk"},
"Additional sample data":{"Gender":"F","zygosity":"+/-"}
},
{
"Subject ID":"MOUSE_156",
"Sample ID":"349944_156",
"Factors":{"Genotype":"Mvk"},
"Additional sample data":{"Gender":"F","zygosity":"+/-"}
},
{
"Subject ID":"MOUSE_157",
"Sample ID":"366627_157",
"Factors":{"Genotype":"Nek2"},
"Additional sample data":{"Gender":"M","zygosity":"-/-"}
},
{
"Subject ID":"MOUSE_158",
"Sample ID":"349640_158",
"Factors":{"Genotype":"Nek2"},
"Additional sample data":{"Gender":"M","zygosity":"-/-"}
},
{
"Subject ID":"MOUSE_159",
"Sample ID":"349643_159",
"Factors":{"Genotype":"Nek2"},
"Additional sample data":{"Gender":"M","zygosity":"-/-"}
},
{
"Subject ID":"MOUSE_160",
"Sample ID":"349745_160",
"Factors":{"Genotype":"Nek2"},
"Additional sample data":{"Gender":"F","zygosity":"-/-"}
},
{
"Subject ID":"MOUSE_161",
"Sample ID":"349748_161",
"Factors":{"Genotype":"Nek2"},
"Additional sample data":{"Gender":"F","zygosity":"-/-"}
},
{
"Subject ID":"MOUSE_162",
"Sample ID":"349774_162",
"Factors":{"Genotype":"Nek2"},
"Additional sample data":{"Gender":"F","zygosity":"-/-"}
},
{
"Subject ID":"MOUSE_163",
"Sample ID":"487174_163",
"Factors":{"Genotype":"Ulk3"},
"Additional sample data":{"Gender":"M","zygosity":"-/-"}
},
{
"Subject ID":"MOUSE_164",
"Sample ID":"511373_164",
"Factors":{"Genotype":"Ulk3"},
"Additional sample data":{"Gender":"M","zygosity":"-/-"}
},
{
"Subject ID":"MOUSE_165",
"Sample ID":"511380_165",
"Factors":{"Genotype":"Ulk3"},
"Additional sample data":{"Gender":"M","zygosity":"-/-"}
},
{
"Subject ID":"MOUSE_166",
"Sample ID":"487277_166",
"Factors":{"Genotype":"Ulk3"},
"Additional sample data":{"Gender":"F","zygosity":"-/-"}
},
{
"Subject ID":"MOUSE_167",
"Sample ID":"496303_167",
"Factors":{"Genotype":"Ulk3"},
"Additional sample data":{"Gender":"F","zygosity":"-/-"}
},
{
"Subject ID":"MOUSE_168",
"Sample ID":"496304_168",
"Factors":{"Genotype":"Ulk3"},
"Additional sample data":{"Gender":"F","zygosity":"-/-"}
},
{
"Subject ID":"MOUSE_169",
"Sample ID":"237811_169",
"Factors":{"Genotype":"Ptpn12"},
"Additional sample data":{"Gender":"M","zygosity":"+/-"}
},
{
"Subject ID":"MOUSE_170",
"Sample ID":"237812_170",
"Factors":{"Genotype":"Ptpn12"},
"Additional sample data":{"Gender":"M","zygosity":"+/-"}
},
{
"Subject ID":"MOUSE_171",
"Sample ID":"206458_171",
"Factors":{"Genotype":"Ptpn12"},
"Additional sample data":{"Gender":"M","zygosity":"+/-"}
},
{
"Subject ID":"MOUSE_172",
"Sample ID":"248921_172",
"Factors":{"Genotype":"Ptpn12"},
"Additional sample data":{"Gender":"F","zygosity":"+/-"}
},
{
"Subject ID":"MOUSE_173",
"Sample ID":"249730_173",
"Factors":{"Genotype":"Ptpn12"},
"Additional sample data":{"Gender":"F","zygosity":"+/-"}
},
{
"Subject ID":"MOUSE_174",
"Sample ID":"249731_174",
"Factors":{"Genotype":"Ptpn12"},
"Additional sample data":{"Gender":"F","zygosity":"+/-"}
},
{
"Subject ID":"MOUSE_175",
"Sample ID":"69286_175",
"Factors":{"Genotype":"Sra1"},
"Additional sample data":{"Gender":"M","zygosity":"-/-"}
},
{
"Subject ID":"MOUSE_176",
"Sample ID":"69290_176",
"Factors":{"Genotype":"Sra1"},
"Additional sample data":{"Gender":"M","zygosity":"-/-"}
},
{
"Subject ID":"MOUSE_177",
"Sample ID":"73696_177",
"Factors":{"Genotype":"Sra1"},
"Additional sample data":{"Gender":"M","zygosity":"-/-"}
},
{
"Subject ID":"MOUSE_178",
"Sample ID":"55771_178",
"Factors":{"Genotype":"Sra1"},
"Additional sample data":{"Gender":"F","zygosity":"-/-"}
},
{
"Subject ID":"MOUSE_179",
"Sample ID":"55774_179",
"Factors":{"Genotype":"Sra1"},
"Additional sample data":{"Gender":"F","zygosity":"-/-"}
},
{
"Subject ID":"MOUSE_180",
"Sample ID":"55776_180",
"Factors":{"Genotype":"Sra1"},
"Additional sample data":{"Gender":"F","zygosity":"-/-"}
},
{
"Subject ID":"MOUSE_181",
"Sample ID":"34419_181",
"Factors":{"Genotype":"Null"},
"Additional sample data":{"Gender":"M","zygosity":"+/+"}
},
{
"Subject ID":"MOUSE_182",
"Sample ID":"38434_182",
"Factors":{"Genotype":"Null"},
"Additional sample data":{"Gender":"M","zygosity":"+/+"}
},
{
"Subject ID":"MOUSE_183",
"Sample ID":"38538_183",
"Factors":{"Genotype":"Null"},
"Additional sample data":{"Gender":"F","zygosity":"+/+"}
},
{
"Subject ID":"MOUSE_184",
"Sample ID":"38541_184",
"Factors":{"Genotype":"Null"},
"Additional sample data":{"Gender":"F","zygosity":"+/+"}
},
{
"Subject ID":"MOUSE_185",
"Sample ID":"69395_185",
"Factors":{"Genotype":"Null"},
"Additional sample data":{"Gender":"M","zygosity":"+/+"}
},
{
"Subject ID":"MOUSE_186",
"Sample ID":"91834_186",
"Factors":{"Genotype":"Null"},
"Additional sample data":{"Gender":"M","zygosity":"+/+"}
},
{
"Subject ID":"MOUSE_187",
"Sample ID":"115757_187",
"Factors":{"Genotype":"Null"},
"Additional sample data":{"Gender":"M","zygosity":"+/+"}
},
{
"Subject ID":"MOUSE_188",
"Sample ID":"115864_188",
"Factors":{"Genotype":"Null"},
"Additional sample data":{"Gender":"F","zygosity":"+/+"}
},
{
"Subject ID":"MOUSE_189",
"Sample ID":"55857_189",
"Factors":{"Genotype":"Null"},
"Additional sample data":{"Gender":"F","zygosity":"+/+"}
},
{
"Subject ID":"MOUSE_190",
"Sample ID":"69499_190",
"Factors":{"Genotype":"Null"},
"Additional sample data":{"Gender":"F","zygosity":"+/+"}
},
{
"Subject ID":"MOUSE_191",
"Sample ID":"144610_191",
"Factors":{"Genotype":"Null"},
"Additional sample data":{"Gender":"M","zygosity":"+/+"}
},
{
"Subject ID":"MOUSE_192",
"Sample ID":"187595_192",
"Factors":{"Genotype":"Null"},
"Additional sample data":{"Gender":"M","zygosity":"+/+"}
},
{
"Subject ID":"MOUSE_193",
"Sample ID":"198313_193",
"Factors":{"Genotype":"Null"},
"Additional sample data":{"Gender":"M","zygosity":"+/+"}
},
{
"Subject ID":"MOUSE_194",
"Sample ID":"144713_194",
"Factors":{"Genotype":"Null"},
"Additional sample data":{"Gender":"F","zygosity":"+/+"}
},
{
"Subject ID":"MOUSE_195",
"Sample ID":"170956_195",
"Factors":{"Genotype":"Null"},
"Additional sample data":{"Gender":"F","zygosity":"+/+"}
},
{
"Subject ID":"MOUSE_196",
"Sample ID":"198416_196",
"Factors":{"Genotype":"Null"},
"Additional sample data":{"Gender":"F","zygosity":"+/+"}
},
{
"Subject ID":"MOUSE_197",
"Sample ID":"209137_197",
"Factors":{"Genotype":"Null"},
"Additional sample data":{"Gender":"M","zygosity":"+/+"}
},
{
"Subject ID":"MOUSE_198",
"Sample ID":"229587_198",
"Factors":{"Genotype":"Null"},
"Additional sample data":{"Gender":"M","zygosity":"+/+"}
},
{
"Subject ID":"MOUSE_199",
"Sample ID":"237610_199",
"Factors":{"Genotype":"Null"},
"Additional sample data":{"Gender":"M","zygosity":"+/+"}
},
{
"Subject ID":"MOUSE_200",
"Sample ID":"257540_200",
"Factors":{"Genotype":"Null"},
"Additional sample data":{"Gender":"M","zygosity":"+/+"}
},
{
"Subject ID":"MOUSE_201",
"Sample ID":"281970_201",
"Factors":{"Genotype":"Null"},
"Additional sample data":{"Gender":"M","zygosity":"+/+"}
},
{
"Subject ID":"MOUSE_202",
"Sample ID":"209241_202",
"Factors":{"Genotype":"Null"},
"Additional sample data":{"Gender":"F","zygosity":"+/+"}
},
{
"Subject ID":"MOUSE_203",
"Sample ID":"220170_203",
"Factors":{"Genotype":"Null"},
"Additional sample data":{"Gender":"F","zygosity":"+/+"}
},
{
"Subject ID":"MOUSE_204",
"Sample ID":"229695_204",
"Factors":{"Genotype":"Null"},
"Additional sample data":{"Gender":"F","zygosity":"+/+"}
},
{
"Subject ID":"MOUSE_205",
"Sample ID":"237716_205",
"Factors":{"Genotype":"Null"},
"Additional sample data":{"Gender":"F","zygosity":"+/+"}
},
{
"Subject ID":"MOUSE_206",
"Sample ID":"257643_206",
"Factors":{"Genotype":"Null"},
"Additional sample data":{"Gender":"F","zygosity":"+/+"}
},
{
"Subject ID":"MOUSE_207",
"Sample ID":"307710_207",
"Factors":{"Genotype":"Null"},
"Additional sample data":{"Gender":"M","zygosity":"+/+"}
},
{
"Subject ID":"MOUSE_208",
"Sample ID":"348926_208",
"Factors":{"Genotype":"Null"},
"Additional sample data":{"Gender":"M","zygosity":"+/+"}
},
{
"Subject ID":"MOUSE_209",
"Sample ID":"365959_209",
"Factors":{"Genotype":"Null"},
"Additional sample data":{"Gender":"M","zygosity":"+/+"}
},
{
"Subject ID":"MOUSE_210",
"Sample ID":"296904_210",
"Factors":{"Genotype":"Null"},
"Additional sample data":{"Gender":"F","zygosity":"+/+"}
},
{
"Subject ID":"MOUSE_211",
"Sample ID":"319741_211",
"Factors":{"Genotype":"Null"},
"Additional sample data":{"Gender":"F","zygosity":"+/+"}
},
{
"Subject ID":"MOUSE_212",
"Sample ID":"349029_212",
"Factors":{"Genotype":"Null"},
"Additional sample data":{"Gender":"F","zygosity":"+/+"}
},
{
"Subject ID":"MOUSE_213",
"Sample ID":"410683_213",
"Factors":{"Genotype":"Null"},
"Additional sample data":{"Gender":"M","zygosity":"+/+"}
},
{
"Subject ID":"MOUSE_214",
"Sample ID":"441144_214",
"Factors":{"Genotype":"Null"},
"Additional sample data":{"Gender":"M","zygosity":"+/+"}
},
{
"Subject ID":"MOUSE_215",
"Sample ID":"483044_215",
"Factors":{"Genotype":"Null"},
"Additional sample data":{"Gender":"M","zygosity":"+/+"}
},
{
"Subject ID":"MOUSE_216",
"Sample ID":"417795_216",
"Factors":{"Genotype":"Null"},
"Additional sample data":{"Gender":"F","zygosity":"+/+"}
},
{
"Subject ID":"MOUSE_217",
"Sample ID":"432639_217",
"Factors":{"Genotype":"Null"},
"Additional sample data":{"Gender":"F","zygosity":"+/+"}
},
{
"Subject ID":"MOUSE_218",
"Sample ID":"448374_218",
"Factors":{"Genotype":"Null"},
"Additional sample data":{"Gender":"F","zygosity":"+/+"}
},
{
"Subject ID":"MOUSE_219",
"Sample ID":"510073_219",
"Factors":{"Genotype":"Null"},
"Additional sample data":{"Gender":"M","zygosity":"+/+"}
},
{
"Subject ID":"MOUSE_220",
"Sample ID":"496096_220",
"Factors":{"Genotype":"Null"},
"Additional sample data":{"Gender":"F","zygosity":"+/+"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Blood specimens were collected using the IMPC protocol https://www.mousephenotype.org/impress/","SAMPLE_TYPE":"Blood (plasma)"},

"TREATMENT":{"TREATMENT_SUMMARY":"30 genotypes and one group of wildtype mouse"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Metabolites were extracted using standard protocols for GCMS and LCMS assays by the West Coast Metabolomics Center."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"HILIC","INSTRUMENT_NAME":"Thermo Vanquish","COLUMN_NAME":"Waters Acquity BEH Amide (150 x 2.1mm, 1.7um)"},

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

"MS":{"INSTRUMENT_NAME":"Thermo Q Exactive HF hybrid Orbitrap","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"NEGATIVE","MS_COMMENTS":"Data acquisition : 3 µL sample aliquots were injected on a Waters Acquity UPLC BEH Amide column (150 mm length × 2.1 mm id; 1.7 μm particle size) maintained at 45°C. A Waters Acquity VanGuard BEH Amide pre-column (5 mm × 2.1 mm id; 1.7 μm particle size) was used as guard column. Mobile phase A was 100% LC-MS grade water with 10 mM ammonium formate and 0.125% formic acid and mobile phase B was 95:5 v/v acetonitrile:water with 10 mM ammonium formate and 0.125% formic acid. Gradient was started at 100% (B) for 2 min, 70% (B) at 7.7 min, 40% (B) at 9.5 min, 30% (B) at 10.25 min, 100% (B) at 12.75 min and isocratic until 16.75 min. The column flow was 0.4 mL/min. Vanquish UHPLC system (ThermoFisher Scientific) was used. A Thermo Q-Exactive HF Orbitrap MS instrument was operated in electrospray ionization (ESI) in positive and negative modes respectively with the following parameters: mass range 60−900 m/z; spray voltage 3.6kV (ESI+) and -3kV (ESI-), sheath gas (nitrogen) flow rate 60 units; auxiliary gas (nitrogen) flow rate 25 units, capillary temperature 320°C, full scan MS1 mass resolving power 60,000, data-dependent MSMS (dd-MSMS) 4 scans per cycle, normalized collision energy at 20%, 30% and 40%, dd-MSMS mass resolving power 15,000. Thermo Xcalibur 4.0.27.19 was used for data acquisition and analysis. Instruments was tuned by manufacturer’s recommendations. Data processing : Raw data files were converted to the mzML format using the ProteoWizard MSConvert utility. For each m/z values ion chromatogram was extracted with m/z thresholds of 0.005 dalton and retention time threshold of 0.10 minute. Apex of the extracted ion chromatograph was used as peak height value and exported to a txt file. Peak height files for all the samples were merged together to generate a data matrix. Targeted peak height signal extraction was performed using an R script. Extracted ion chromatograms for each peak were saved as pictures. HILIC-POS data were not normalized because no batch effect was observed. HILIC-NEG data were normalized by the median value for each batch to remove batch effects."},

"MS_METABOLITE_DATA":{
"Units":"normalized peak height",

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times":"1.18","m/z":"187.133426","InChiKey":"YJCJVMMDTBEITC-UHFFFAOYSA-N"},{"Metabolite":"12(13)-Epoxy-9Z-octadecenoic acid","Adducts":"[M-H]-","retention times":"1.0084324","m/z":"295.2276","InChiKey":"CCPPLLJZDQAOHD-FLIBITNWSA-N"},{"Metabolite":"12R-Hydroxy-5Z,8Z,10E,14Z-eicosatetraenoic acid","Adducts":"[M-H]-","retention times":"1.0023624","m/z":"319.2276","InChiKey":"ZNHVWPKMFKADKW-LQWMCKPYSA-N"},{"Metabolite":"14-Hydroxy-4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoic acid","Adducts":"[M-H]-","retention times":"0.98881474","m/z":"343.2276","InChiKey":"ZNEBXONKCYFJAF-BGKMTWLOSA-N"},{"Metabolite":"2,3-Dihydroxybenzoic acid B","Adducts":"[M-H]-","retention times":"2.6","m/z":"153.0188","InChiKey":"GLDQAMYCGOIJDV-UHFFFAOYSA-N"},{"Metabolite":"2,6-Dihydroxy-4-methylbenzoic acid","Adducts":"[M-H]-","retention times":"1.0384289","m/z":"167.0341","InChiKey":"YBZAVRDNSPUMFK-UHFFFAOYSA-N"},{"Metabolite":"2,6-Dihydroxybenzoic acid","Adducts":"[M-H]-","retention 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acid","Adducts":"[M-H]-","retention times":"1.67","m/z":"159.0657","InChiKey":"SYEOWUNSTUDKGM-UHFFFAOYSA-N"},{"Metabolite":"3-Methylhistidine","Adducts":"[M-H]-","retention times":"9.34","m/z":"168.077304","InChiKey":"JDHILDINMRGULE-LURJTMIESA-N"},{"Metabolite":"3-Phenyllactic acid","Adducts":"[M-H]-","retention times":"1.85","m/z":"165.0552","InChiKey":"VOXXWSYKYCBWHO-UHFFFAOYSA-N"},{"Metabolite":"4-Acetamidobutyric acid","Adducts":"[M-H]-","retention times":"2.3","m/z":"144.066073","InChiKey":"UZTFMUBKZQVKLK-UHFFFAOYSA-N"},{"Metabolite":"4-Acetylbutyric acid","Adducts":"[M-H]-","retention times":"1.348","m/z":"129.055163","InChiKey":"MGTZCLMLSSAXLD-UHFFFAOYSA-N"},{"Metabolite":"4-Hydroxybenzoic acid","Adducts":"[M-H]-","retention times":"1.55","m/z":"137.0239","InChiKey":"FJKROLUGYXJWQN-UHFFFAOYSA-N"},{"Metabolite":"4-Methyl-2-oxovaleric Acid","Adducts":"[M-H]-","retention 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times":"9.41","m/z":"173.1042","InChiKey":"ODKSFYDXXFIFQN-BYPYZUCNSA-N"},{"Metabolite":"Asparagine","Adducts":"[M-H]-","retention times":"8.61","m/z":"131.0452","InChiKey":"DCXYFEDJOCDNAF-REOHCLBHSA-N"},{"Metabolite":"Aspartic acid","Adducts":"[M-H]-","retention times":"9.1","m/z":"132.0302","InChiKey":"CKLJMWTZIZZHCS-REOHCLBHSA-N"},{"Metabolite":"Azelaic acid","Adducts":"[M-H]-","retention times":"1.35","m/z":"187.0968","InChiKey":"BDJRBEYXGGNYIS-UHFFFAOYSA-N"},{"Metabolite":"Benzoic acid","Adducts":"[M-H]-","retention times":"1.092","m/z":"121.029","InChiKey":"WPYMKLBDIGXBTP-UHFFFAOYSA-N"},{"Metabolite":"Carnosine","Adducts":"[M-H]-","retention times":"9.527","m/z":"225.0992","InChiKey":"CQOVPNPJLQNMDC-ZETCQYMHSA-N"},{"Metabolite":"Cholic acid","Adducts":"[M-H]-","retention times":"2.27","m/z":"407.279742","InChiKey":"BHQCQFFYRZLCQQ-OELDTZBJSA-N"},{"Metabolite":"Citraconic acid","Adducts":"[M-H]-","retention times":"1.55","m/z":"129.018786","InChiKey":"HNEGQIOMVPPMNR-IHWYPQMZSA-N"},{"Metabolite":"Citric acid","Adducts":"[M-H]-","retention times":"9.15","m/z":"191.0192","InChiKey":"KRKNYBCHXYNGOX-UHFFFAOYSA-N"},{"Metabolite":"Citrulline","Adducts":"[M-H]-","retention times":"8.7","m/z":"174.0879","InChiKey":"RHGKLRLOHDJJDR-BYPYZUCNSA-N"},{"Metabolite":"Creatinine","Adducts":"[M-H]-","retention times":"4.71","m/z":"112.0512","InChiKey":"DDRJAANPRJIHGJ-UHFFFAOYSA-N"},{"Metabolite":"Cystathionine","Adducts":"[M-H]-","retention times":"9.8","m/z":"221.0592","InChiKey":"ILRYLPWNYFXEMH-WHFBIAKZSA-N"},{"Metabolite":"Cystine","Adducts":"[M-H]-","retention times":"9.86","m/z":"239.016","InChiKey":"LEVWYRKDKASIDU-IMJSIDKUSA-N"},{"Metabolite":"D-Arabinonic acid","Adducts":"[M-H]-","retention times":"9.4747854","m/z":"165.0393","InChiKey":"QXKAIJAYHKCRRA-JJYYJPOSSA-N"},{"Metabolite":"delta-Hydroxylysine","Adducts":"[M-H]-","retention times":"9.73","m/z":"161.0922","InChiKey":"YSMODUONRAFBET-UHNVWZDZSA-N"},{"Metabolite":"D-Gluconic acid","Adducts":"[M-H]-","retention times":"9.5249514","m/z":"195.0501","InChiKey":"SXZYCXMUPBBULW-SKNVOMKLSA-N"},{"Metabolite":"Docosahexanoic acid","Adducts":"[M-H]-","retention times":"0.95","m/z":"327.2324","InChiKey":"MBMBGCFOFBJSGT-KUBAVDMBSA-N"},{"Metabolite":"D-Ribose 1-phosphate","Adducts":"[M-H]-","retention times":"9.152011","m/z":"229.0115","InChiKey":"YXJDFQJKERBOBM-TXICZTDVSA-N"},{"Metabolite":"Ethyl-beta-glucuronide","Adducts":"[M-H]-","retention times":"7.63","m/z":"221.0661","InChiKey":"IWJBVMJWSPZNJH-UQGZVRACSA-N"},{"Metabolite":"Ferulic acid","Adducts":"[M-H]-","retention times":"1.22","m/z":"193.050082","InChiKey":"KSEBMYQBYZTDHS-HWKANZROSA-N"},{"Metabolite":"Fumaric acid","Adducts":"[M-H]-","retention times":"1.6","m/z":"115.0031","InChiKey":"VZCYOOQTPOCHFL-OWOJBTEDSA-N"},{"Metabolite":"Galactonic acid","Adducts":"[M-H]-","retention times":"8.7164194","m/z":"195.0501","InChiKey":"RGHNJXZEOKUKBD-MGCNEYSASA-N"},{"Metabolite":"Galactose","Adducts":"[M-H]-","retention times":"7.7","m/z":"179.05556","InChiKey":"WQZGKKKJIJFFOK-FPRJBGLDSA-N"},{"Metabolite":"gamma-Glutamylmethionine","Adducts":"[M-H]-","retention times":"8.35","m/z":"277.0858","InChiKey":"RQNSKRXMANOPQY-BQBZGAKWSA-N"},{"Metabolite":"gamma-Glutamyltyrosine","Adducts":"[M-H]-","retention times":"8.4","m/z":"309.1087","InChiKey":"VVLXCWVSSLFQDS-QWRGUYRKSA-N"},{"Metabolite":"Gentisinic acid","Adducts":"[M-H]-","retention times":"2.96","m/z":"153.018786","InChiKey":"WXTMDXOMEHJXQO-UHFFFAOYSA-N"},{"Metabolite":"Gln-Thr","Adducts":"[M-H]-","retention times":"8.9205991","m/z":"246.1093","InChiKey":"HHSJMSCOLJVTCX-ZDLURKLDSA-N"},{"Metabolite":"Glucose","Adducts":"[M-H]-","retention times":"7.68","m/z":"179.0556","InChiKey":"GZCGUPFRVQAUEE-SLPGGIOYSA-N"},{"Metabolite":"Glucose-6-phosphate","Adducts":"[M-H]-","retention times":"9.7","m/z":"259.0219","InChiKey":"NBSCHQHZLSJFNQ-GASJEMHNSA-N"},{"Metabolite":"Glucuronic acid A","Adducts":"[M-H]-","retention times":"9","m/z":"193.0348","InChiKey":"AEMOLEFTQBMNLQ-AQKNRBDQSA-N"},{"Metabolite":"Glu-Gln","Adducts":"[M-H]-","retention times":"9.54","m/z":"274.1039","InChiKey":"MGHKSHCBDXNTHX-UHFFFAOYSA-N"},{"Metabolite":"Glu-His","Adducts":"[M-H]-","retention times":"9.7278172","m/z":"283.1045","InChiKey":"HKTRDWYCAUTRRL-YUMQZZPRSA-N"},{"Metabolite":"Glu-Lys","Adducts":"[M-H]-","retention times":"9.7383782","m/z":"274.1408","InChiKey":"BBBXWRGITSUJPB-YUMQZZPRSA-N"},{"Metabolite":"Glu-Ser","Adducts":"[M-H]-","retention times":"9.51","m/z":"233.0776","InChiKey":"UQHGAYSULGRWRG-WHFBIAKZSA-N"},{"Metabolite":"Glutamic acid","Adducts":"[M-H]-","retention times":"8.65","m/z":"146.045337","InChiKey":"WHUUTDBJXJRKMK-VKHMYHEASA-N"},{"Metabolite":"Glutamine","Adducts":"[M-H]-","retention times":"8.46","m/z":"145.0612","InChiKey":"ZDXPYRJPNDTMRX-VKHMYHEASA-N"},{"Metabolite":"Glutaric acid","Adducts":"[M-H]-","retention times":"2.7","m/z":"131.0344","InChiKey":"JFCQEDHGNNZCLN-UHFFFAOYSA-N"},{"Metabolite":"Glu-Thr","Adducts":"[M-H]-","retention times":"9.066","m/z":"247.093005","InChiKey":"JSIQVRIXMINMTA-ZDLURKLDSA-N"},{"Metabolite":"Gly-Asn","Adducts":"[M-H]-","retention times":"9.3","m/z":"188.0667","InChiKey":"FUESBOMYALLFNI-VKHMYHEASA-N"},{"Metabolite":"Glycolic acid","Adducts":"[M-H]-","retention times":"7.21","m/z":"75.00822","InChiKey":"AEMRFAOFKBGASW-UHFFFAOYSA-N"},{"Metabolite":"Gly-Glu","Adducts":"[M-H]-","retention times":"9.3","m/z":"203.0666","InChiKey":"LSPKYLAFTPBWIL-BYPYZUCNSA-N"},{"Metabolite":"Guanidinoacetic acid","Adducts":"[M-H]-","retention times":"8.1","m/z":"116.046","InChiKey":"BPMFZUMJYQTVII-UHFFFAOYSA-N"},{"Metabolite":"Hexanoylglycine","Adducts":"[M-H]-","retention times":"2.15","m/z":"172.0969","InChiKey":"UPCKIPHSXMXJOX-UHFFFAOYSA-N"},{"Metabolite":"His-Gly","Adducts":"[M-H]-","retention times":"9.4695403","m/z":"211.0829","InChiKey":"LYCVKHSJGDMDLM-LURJTMIESA-N"},{"Metabolite":"Histidine","Adducts":"[M-H]-","retention times":"9.34","m/z":"154.0616","InChiKey":"HNDVDQJCIGZPNO-YFKPBYRVSA-N"},{"Metabolite":"Homoarginine","Adducts":"[M-H]-","retention times":"9.3","m/z":"187.119494","InChiKey":"QUOGESRFPZDMMT-YFKPBYRVSA-N"},{"Metabolite":"Homovanillic acid","Adducts":"[M-H]-","retention times":"1.35","m/z":"181.0501","InChiKey":"QRMZSPFSDQBLIX-UHFFFAOYSA-N"},{"Metabolite":"Hypoxanthine","Adducts":"[M-H]-","retention times":"4.77","m/z":"135.030688","InChiKey":"FDGQSTZJBFJUBT-UHFFFAOYSA-N"},{"Metabolite":"Indole-3-carboxylic acid","Adducts":"[M-H]-","retention times":"1.3","m/z":"160.039859","InChiKey":"KMAKOBLIOCQGJP-UHFFFAOYSA-N"},{"Metabolite":"Indolelactic acid","Adducts":"[M-H]-","retention times":"2.16","m/z":"204.0661","InChiKey":"XGILAAMKEQUXLS-UHFFFAOYSA-N"},{"Metabolite":"Indoxyl sulfate","Adducts":"[M-H]-","retention times":"1.29","m/z":"212.0018","InChiKey":"BXFFHSIDQOFMLE-UHFFFAOYSA-N"},{"Metabolite":"Isocitric acid","Adducts":"[M-H]-","retention times":"9.2160509","m/z":"173.0081","InChiKey":"ODBLHEXUDAPZAU-UHFFFAOYSA-N"},{"Metabolite":"Isoleucine","Adducts":"[M-H]-","retention times":"7.1","m/z":"130.0872","InChiKey":"AGPKZVBTJJNPAG-WHFBIAKZSA-N"},{"Metabolite":"Ketoisovaleric acid","Adducts":"[M-H]-","retention times":"3.07","m/z":"115.039515","InChiKey":"QHKABHOOEWYVLI-UHFFFAOYSA-N"},{"Metabolite":"Kynurenic acid","Adducts":"[M-H]-","retention times":"6.11","m/z":"188.034762","InChiKey":"HCZHHEIFKROPDY-UHFFFAOYSA-N"},{"Metabolite":"L-.gamma.-Glutamyl-L-glutamic acid","Adducts":"[M-H]-","retention times":"9.3","m/z":"275.0884","InChiKey":"OWQDWQKWSLFFFR-WDSKDSINSA-N"},{"Metabolite":"L-2-Hydroxyglutaric acid","Adducts":"[M-H]-","retention 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times":"9.55","m/z":"131.082049","InChiKey":"AHLPHDHHMVZTML-BYPYZUCNSA-N"},{"Metabolite":"Orotic acid","Adducts":"[M-H]-","retention times":"7.3","m/z":"155.0093","InChiKey":"PXQPEWDEAKTCGB-UHFFFAOYSA-N"},{"Metabolite":"Pantothenic acid","Adducts":"[M-H]-","retention times":"3.31","m/z":"218.1028","InChiKey":"GHOKWGTUZJEAQD-ZETCQYMHSA-N"},{"Metabolite":"Phenyl glucuronide","Adducts":"[M-H]-","retention times":"6.8806344","m/z":"269.0664","InChiKey":"WVHAUDNUGBNUDZ-GOVZDWNOSA-N"},{"Metabolite":"Phenylacetylglutamine","Adducts":"[M-H]-","retention times":"5.86","m/z":"263.1032","InChiKey":"JFLIEFSWGNOPJJ-JTQLQIEISA-N"},{"Metabolite":"Phenylalanine","Adducts":"[M-H]-","retention times":"6.76","m/z":"164.071154","InChiKey":"COLNVLDHVKWLRT-QMMMGPOBSA-N"},{"Metabolite":"Phenylpyruvic acid","Adducts":"[M-H]-","retention times":"1.35","m/z":"163.0395","InChiKey":"BTNMPGBKDVTSJY-UHFFFAOYSA-N"},{"Metabolite":"Pimelic acid","Adducts":"[M-H]-","retention 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times":"1.4","m/z":"179.0569","InChiKey":"ZFXYFBGIUFBOJW-UHFFFAOYSA-N"},{"Metabolite":"Threonic acid","Adducts":"[M-H]-","retention times":"9.536","m/z":"135.0293","InChiKey":"JPIJQSOTBSSVTP-GBXIJSLDSA-N"},{"Metabolite":"Thr-Thr","Adducts":"[M-H]-","retention times":"8.66","m/z":"219.0981","InChiKey":"DSGIVWSDDRDJIO-ZXXMMSQZSA-N"},{"Metabolite":"Thymidine","Adducts":"[M-H]-","retention times":"2.54","m/z":"241.0824","InChiKey":"IQFYYKKMVGJFEH-XLPZGREQSA-N"},{"Metabolite":"trans-4-Hydroxy-L-proline","Adducts":"[M-H]-","retention times":"7.97","m/z":"130.0497","InChiKey":"PMMYEEVYMWASQN-DMTCNVIQSA-N"},{"Metabolite":"trans-Traumatic acid","Adducts":"[M-H]-","retention times":"1.2793535","m/z":"227.1284","InChiKey":"MAZWDMBCPDUFDJ-VQHVLOKHSA-N"},{"Metabolite":"Tryptophan","Adducts":"[M-H]-","retention times":"6.74","m/z":"203.082049","InChiKey":"QIVBCDIJIAJPQS-VIFPVBQESA-N"},{"Metabolite":"Tyrosine","Adducts":"[M-H]-","retention times":"7.61","m/z":"180.0662","InChiKey":"OUYCCCASQSFEME-QMMMGPOBSA-N"},{"Metabolite":"Uracil","Adducts":"[M-H]-","retention times":"2.3","m/z":"111.01945","InChiKey":"ISAKRJDGNUQOIC-UHFFFAOYSA-N"},{"Metabolite":"Uric acid","Adducts":"[M-H]-","retention times":"8.6697536","m/z":"167.02","InChiKey":"LEHOTFFKMJEONL-UHFFFAOYSA-N"},{"Metabolite":"Uridine","Adducts":"[M-H]-","retention times":"4.77","m/z":"243.0617","InChiKey":"DRTQHJPVMGBUCF-XVFCMESISA-N"},{"Metabolite":"Valine","Adducts":"[M-H]-","retention times":"7.67","m/z":"116.0712","InChiKey":"KZSNJWFQEVHDMF-BYPYZUCNSA-N"}]
}

}