{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002231","ANALYSIS_ID":"AN003641","VERSION":"1","CREATED_ON":"July 15, 2022, 9:41 am"},

"PROJECT":{"PROJECT_TITLE":"De Novo Pyrimidine Synthesis is a Targetable Vulnerability in IDH Mutant Glioma","PROJECT_TYPE":"LC-MS Quantitative Analysis","PROJECT_SUMMARY":"Mutations affecting isocitrate dehydrogenase (IDH) enzymes are prevalent in glioma, leukemia, and other cancers. Although mutant IDH inhibitors are effective against leukemia, they appear less active in aggressive glioma, underscoring the need for alternative treatment strategies. Through a chemical synthetic lethality screen, we discovered that IDH1 mutant glioma cells are hypersensitive to drugs targeting enzymes in the de novo pyrimidine nucleotide synthesis pathway, including dihydroorotate dehydrogenase (DHODH). We developed a genetically engineered mouse model of mutant IDH1-driven astrocytoma and used it and multiple patient-derived models to show that the brain-penetrant DHODH inhibitor BAY 2402234 displays monotherapy efficacy against IDH mutant gliomas. Mechanistically, this reflects an obligate dependence of glioma cells on the de novo pyrimidine synthesis pathway and mutant IDH’s ability to sensitize to DNA damage upon nucleotide pool imbalance. Our work outlines a tumor-selective, biomarker-guided therapeutic strategy that is poised for clinical translation.","INSTITUTE":"UT Southwestern Medical Center","DEPARTMENT":"Children's Research Institute","LABORATORY":"McBrayer Laboratory","LAST_NAME":"McBrayer","FIRST_NAME":"Samuel","ADDRESS":"6000 Harry Hines Boulevard, NL11.110K, Dallas, Texas, 75235, USA","EMAIL":"samuel.mcbrayer@utsouthwestern.edu","PHONE":"(214)-648-3730"},

"STUDY":{"STUDY_TITLE":"Metabolomics Analysis of HOG-EV and HOG-R132H Cells with and without BAY 2402234 Treatment","STUDY_TYPE":"Metabolomics Analysis","STUDY_SUMMARY":"HOG cells were plated in 6-well plates (0.5 × 10^6 cells per well). 24 hours later, HOG-EV or HOG-R132H cells were treated for 24 hours with 10 nM BAY 2402234 or DMSO. Cells were then harvested for LC-MS analysis.","INSTITUTE":"UT Southwestern Medical Center","DEPARTMENT":"Children's Research Institute","LABORATORY":"McBrayer Laboratory","LAST_NAME":"McBrayer","FIRST_NAME":"Samuel","ADDRESS":"6000 Harry Hines Boulevard, NL10.110K, Dallas, TX 75235, USA","EMAIL":"samuel.mcbrayer@utsouthwestern.edu","PHONE":"(214)-648-3730","NUM_GROUPS":"4","TOTAL_SUBJECTS":"1"},

"SUBJECT":{"SUBJECT_TYPE":"Cultured cells","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606","GENOTYPE_STRAIN":"HOG","GENDER":"Male","CELL_STRAIN_DETAILS":"Human oligodendroglioma cell line","CELL_COUNTS":"500,000"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"N/A",
"Sample ID":"Blank",
"Factors":{"Genotype":"N/A","Treatment":"N/A"},
"Additional sample data":{"Replicate":"N/A","Polarity":"Positive","RAW_FILE_NAME":"Blank01.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-01_Negative",
"Factors":{"Genotype":"HOG EV","Treatment":"DMSO"},
"Additional sample data":{"Replicate":"A1","Polarity":"Negative","RAW_FILE_NAME":"ML_01_neg.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-01_Positive",
"Factors":{"Genotype":"HOG EV","Treatment":"DMSO"},
"Additional sample data":{"Replicate":"A1","Polarity":"Positive","RAW_FILE_NAME":"ML_01_pos.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-02_Negative",
"Factors":{"Genotype":"HOG EV","Treatment":"DMSO"},
"Additional sample data":{"Replicate":"A2","Polarity":"Negative","RAW_FILE_NAME":"ML_02_neg.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-02_Positive",
"Factors":{"Genotype":"HOG EV","Treatment":"DMSO"},
"Additional sample data":{"Replicate":"A2","Polarity":"Positive","RAW_FILE_NAME":"ML_02_pos.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-03_Negative",
"Factors":{"Genotype":"HOG EV","Treatment":"BAY2402234"},
"Additional sample data":{"Replicate":"A1","Polarity":"Negative","RAW_FILE_NAME":"ML_03_neg.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-03_Positive",
"Factors":{"Genotype":"HOG EV","Treatment":"BAY2402234"},
"Additional sample data":{"Replicate":"A1","Polarity":"Positive","RAW_FILE_NAME":"ML_03_pos.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-04_Negative",
"Factors":{"Genotype":"HOG EV","Treatment":"BAY2402234"},
"Additional sample data":{"Replicate":"A2","Polarity":"Negative","RAW_FILE_NAME":"ML_04_neg.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-04_Positive",
"Factors":{"Genotype":"HOG EV","Treatment":"BAY2402234"},
"Additional sample data":{"Replicate":"A2","Polarity":"Positive","RAW_FILE_NAME":"ML_04_pos.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-05_Negative",
"Factors":{"Genotype":"HOG R132H","Treatment":"DMSO"},
"Additional sample data":{"Replicate":"A1","Polarity":"Negative","RAW_FILE_NAME":"ML_05_neg.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-05_Positive",
"Factors":{"Genotype":"HOG R132H","Treatment":"DMSO"},
"Additional sample data":{"Replicate":"A1","Polarity":"Positive","RAW_FILE_NAME":"ML_05_pos.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-06_Negative",
"Factors":{"Genotype":"HOG R132H","Treatment":"DMSO"},
"Additional sample data":{"Replicate":"A2","Polarity":"Negative","RAW_FILE_NAME":"ML_06_neg.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-06_Positive",
"Factors":{"Genotype":"HOG R132H","Treatment":"DMSO"},
"Additional sample data":{"Replicate":"A2","Polarity":"Positive","RAW_FILE_NAME":"ML_06_pos.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-07_Negative",
"Factors":{"Genotype":"HOG R132H","Treatment":"BAY2402234"},
"Additional sample data":{"Replicate":"A1","Polarity":"Negative","RAW_FILE_NAME":"ML_07_neg.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-07_Positive",
"Factors":{"Genotype":"HOG R132H","Treatment":"BAY2402234"},
"Additional sample data":{"Replicate":"A1","Polarity":"Positive","RAW_FILE_NAME":"ML_07_pos.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-08_Negative",
"Factors":{"Genotype":"HOG R132H","Treatment":"BAY2402234"},
"Additional sample data":{"Replicate":"A2","Polarity":"Negative","RAW_FILE_NAME":"ML_08_neg.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-08_Positive",
"Factors":{"Genotype":"HOG R132H","Treatment":"BAY2402234"},
"Additional sample data":{"Replicate":"A2","Polarity":"Positive","RAW_FILE_NAME":"ML_08_pos.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-09_Negative",
"Factors":{"Genotype":"HOG EV","Treatment":"DMSO"},
"Additional sample data":{"Replicate":"B1","Polarity":"Negative","RAW_FILE_NAME":"ML_09_neg.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-09_Positive",
"Factors":{"Genotype":"HOG EV","Treatment":"DMSO"},
"Additional sample data":{"Replicate":"B1","Polarity":"Positive","RAW_FILE_NAME":"ML_09_pos.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-10_Negative",
"Factors":{"Genotype":"HOG EV","Treatment":"DMSO"},
"Additional sample data":{"Replicate":"B2","Polarity":"Negative","RAW_FILE_NAME":"ML_10_neg.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-10_Positive",
"Factors":{"Genotype":"HOG EV","Treatment":"DMSO"},
"Additional sample data":{"Replicate":"B2","Polarity":"Positive","RAW_FILE_NAME":"ML_10_pos.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-11_Negative",
"Factors":{"Genotype":"HOG EV","Treatment":"BAY2402234"},
"Additional sample data":{"Replicate":"B1","Polarity":"Negative","RAW_FILE_NAME":"ML_11_neg.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-11_Positive",
"Factors":{"Genotype":"HOG EV","Treatment":"BAY2402234"},
"Additional sample data":{"Replicate":"B1","Polarity":"Positive","RAW_FILE_NAME":"ML_11_pos.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-12_Negative",
"Factors":{"Genotype":"HOG EV","Treatment":"BAY2402234"},
"Additional sample data":{"Replicate":"B2","Polarity":"Negative","RAW_FILE_NAME":"ML_12_neg.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-12_Positive",
"Factors":{"Genotype":"HOG EV","Treatment":"BAY2402234"},
"Additional sample data":{"Replicate":"B2","Polarity":"Positive","RAW_FILE_NAME":"ML_12_pos.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-13_Negative",
"Factors":{"Genotype":"HOG R132H","Treatment":"DMSO"},
"Additional sample data":{"Replicate":"B1","Polarity":"Negative","RAW_FILE_NAME":"ML_13_neg.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-13_Positive",
"Factors":{"Genotype":"HOG R132H","Treatment":"DMSO"},
"Additional sample data":{"Replicate":"B1","Polarity":"Positive","RAW_FILE_NAME":"ML_13_pos.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-14_Negative",
"Factors":{"Genotype":"HOG R132H","Treatment":"DMSO"},
"Additional sample data":{"Replicate":"B2","Polarity":"Negative","RAW_FILE_NAME":"ML_14_neg.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-14_Positive",
"Factors":{"Genotype":"HOG R132H","Treatment":"DMSO"},
"Additional sample data":{"Replicate":"B2","Polarity":"Positive","RAW_FILE_NAME":"ML_14_pos.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-15_Negative",
"Factors":{"Genotype":"HOG R132H","Treatment":"BAY2402234"},
"Additional sample data":{"Replicate":"B1","Polarity":"Negative","RAW_FILE_NAME":"ML_15_neg.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-15_Positive",
"Factors":{"Genotype":"HOG R132H","Treatment":"BAY2402234"},
"Additional sample data":{"Replicate":"B1","Polarity":"Positive","RAW_FILE_NAME":"ML_15_pos.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-16_Negative",
"Factors":{"Genotype":"HOG R132H","Treatment":"BAY2402234"},
"Additional sample data":{"Replicate":"B2","Polarity":"Negative","RAW_FILE_NAME":"ML_16_neg.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-16_Positive",
"Factors":{"Genotype":"HOG R132H","Treatment":"BAY2402234"},
"Additional sample data":{"Replicate":"B2","Polarity":"Positive","RAW_FILE_NAME":"ML_16_pos.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-17_Negative",
"Factors":{"Genotype":"HOG EV","Treatment":"DMSO"},
"Additional sample data":{"Replicate":"C1","Polarity":"Negative","RAW_FILE_NAME":"ML_17_neg.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-17_Positive",
"Factors":{"Genotype":"HOG EV","Treatment":"DMSO"},
"Additional sample data":{"Replicate":"C1","Polarity":"Positive","RAW_FILE_NAME":"ML_17_pos.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-18_Negative",
"Factors":{"Genotype":"HOG EV","Treatment":"DMSO"},
"Additional sample data":{"Replicate":"C2","Polarity":"Negative","RAW_FILE_NAME":"ML_18_neg.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-18_Positive",
"Factors":{"Genotype":"HOG EV","Treatment":"DMSO"},
"Additional sample data":{"Replicate":"C2","Polarity":"Positive","RAW_FILE_NAME":"ML_18_pos.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-19_Negative",
"Factors":{"Genotype":"HOG EV","Treatment":"BAY2402234"},
"Additional sample data":{"Replicate":"C1","Polarity":"Negative","RAW_FILE_NAME":"ML_19_neg.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-19_Positive",
"Factors":{"Genotype":"HOG EV","Treatment":"BAY2402234"},
"Additional sample data":{"Replicate":"C1","Polarity":"Positive","RAW_FILE_NAME":"ML_19_pos.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-20_Negative",
"Factors":{"Genotype":"HOG EV","Treatment":"BAY2402234"},
"Additional sample data":{"Replicate":"C2","Polarity":"Negative","RAW_FILE_NAME":"ML_20_neg.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-20_Positive",
"Factors":{"Genotype":"HOG EV","Treatment":"BAY2402234"},
"Additional sample data":{"Replicate":"C2","Polarity":"Positive","RAW_FILE_NAME":"ML_20_pos.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-21_Negative",
"Factors":{"Genotype":"HOG R132H","Treatment":"DMSO"},
"Additional sample data":{"Replicate":"C1","Polarity":"Negative","RAW_FILE_NAME":"ML_21_neg.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-21_Positive",
"Factors":{"Genotype":"HOG R132H","Treatment":"DMSO"},
"Additional sample data":{"Replicate":"C1","Polarity":"Positive","RAW_FILE_NAME":"ML_21_pos.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-22_Negative",
"Factors":{"Genotype":"HOG R132H","Treatment":"DMSO"},
"Additional sample data":{"Replicate":"C2","Polarity":"Negative","RAW_FILE_NAME":"ML_22_neg.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-22_Positive",
"Factors":{"Genotype":"HOG R132H","Treatment":"DMSO"},
"Additional sample data":{"Replicate":"C2","Polarity":"Positive","RAW_FILE_NAME":"ML_22_pos.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-23_Negative",
"Factors":{"Genotype":"HOG R132H","Treatment":"BAY2402234"},
"Additional sample data":{"Replicate":"C1","Polarity":"Negative","RAW_FILE_NAME":"ML_23_neg.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-23_Positive",
"Factors":{"Genotype":"HOG R132H","Treatment":"BAY2402234"},
"Additional sample data":{"Replicate":"C1","Polarity":"Positive","RAW_FILE_NAME":"ML_23_pos.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-24_Negative",
"Factors":{"Genotype":"HOG R132H","Treatment":"BAY2402234"},
"Additional sample data":{"Replicate":"C2","Polarity":"Negative","RAW_FILE_NAME":"ML_24_neg.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-24_Positive",
"Factors":{"Genotype":"HOG R132H","Treatment":"BAY2402234"},
"Additional sample data":{"Replicate":"C2","Polarity":"Positive","RAW_FILE_NAME":"ML_24_pos.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-25_Negative",
"Factors":{"Genotype":"HOG EV","Treatment":"DMSO"},
"Additional sample data":{"Replicate":"D1","Polarity":"Negative","RAW_FILE_NAME":"ML_25_neg.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-25_Positive",
"Factors":{"Genotype":"HOG EV","Treatment":"DMSO"},
"Additional sample data":{"Replicate":"D1","Polarity":"Positive","RAW_FILE_NAME":"ML_25_pos.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-26_Negative",
"Factors":{"Genotype":"HOG EV","Treatment":"DMSO"},
"Additional sample data":{"Replicate":"D2","Polarity":"Negative","RAW_FILE_NAME":"ML_26_neg.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-26_Positive",
"Factors":{"Genotype":"HOG EV","Treatment":"DMSO"},
"Additional sample data":{"Replicate":"D2","Polarity":"Positive","RAW_FILE_NAME":"ML_26_pos.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-27_Negative",
"Factors":{"Genotype":"HOG EV","Treatment":"BAY2402234"},
"Additional sample data":{"Replicate":"D1","Polarity":"Negative","RAW_FILE_NAME":"ML_27_neg.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-27_Positive",
"Factors":{"Genotype":"HOG EV","Treatment":"BAY2402234"},
"Additional sample data":{"Replicate":"D1","Polarity":"Positive","RAW_FILE_NAME":"ML_27_pos.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-28_Negative",
"Factors":{"Genotype":"HOG EV","Treatment":"BAY2402234"},
"Additional sample data":{"Replicate":"D2","Polarity":"Negative","RAW_FILE_NAME":"ML_28_neg.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-28_Positive",
"Factors":{"Genotype":"HOG EV","Treatment":"BAY2402234"},
"Additional sample data":{"Replicate":"D2","Polarity":"Positive","RAW_FILE_NAME":"ML_28_pos.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-29_Negative",
"Factors":{"Genotype":"HOG R132H","Treatment":"DMSO"},
"Additional sample data":{"Replicate":"D1","Polarity":"Negative","RAW_FILE_NAME":"ML_29_neg.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-29_Positive",
"Factors":{"Genotype":"HOG R132H","Treatment":"DMSO"},
"Additional sample data":{"Replicate":"D1","Polarity":"Positive","RAW_FILE_NAME":"ML_29_pos.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-30_Negative",
"Factors":{"Genotype":"HOG R132H","Treatment":"DMSO"},
"Additional sample data":{"Replicate":"D2","Polarity":"Negative","RAW_FILE_NAME":"ML_30_neg.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-30_Positive",
"Factors":{"Genotype":"HOG R132H","Treatment":"DMSO"},
"Additional sample data":{"Replicate":"D2","Polarity":"Positive","RAW_FILE_NAME":"ML_30_pos.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-31_Negative",
"Factors":{"Genotype":"HOG R132H","Treatment":"BAY2402234"},
"Additional sample data":{"Replicate":"D1","Polarity":"Negative","RAW_FILE_NAME":"ML_31_neg.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-31_Positive",
"Factors":{"Genotype":"HOG R132H","Treatment":"BAY2402234"},
"Additional sample data":{"Replicate":"D1","Polarity":"Positive","RAW_FILE_NAME":"ML_31_pos.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-32_Negative",
"Factors":{"Genotype":"HOG R132H","Treatment":"BAY2402234"},
"Additional sample data":{"Replicate":"D2","Polarity":"Negative","RAW_FILE_NAME":"ML_32_neg.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-32_Positive",
"Factors":{"Genotype":"HOG R132H","Treatment":"BAY2402234"},
"Additional sample data":{"Replicate":"D2","Polarity":"Positive","RAW_FILE_NAME":"ML_32_pos.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-33_Negative",
"Factors":{"Genotype":"Pooled Sample","Treatment":"N/A"},
"Additional sample data":{"Replicate":"N/A","Polarity":"Negative","RAW_FILE_NAME":"ML_33_neg.raw"}
},
{
"Subject ID":"HOG",
"Sample ID":"ML-33_Positive",
"Factors":{"Genotype":"Pooled Sample","Treatment":"N/A"},
"Additional sample data":{"Replicate":"N/A","Polarity":"Positive","RAW_FILE_NAME":"ML_33_pos.raw"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Cells were washed with ice-cold saline and snap frozen in liquid nitrogen.","SAMPLE_TYPE":"Cultured cells"},

"TREATMENT":{"TREATMENT_SUMMARY":"24 hours after plating, HOG-EV or HOG-R132H cells were treated for 24 hours with 10 nM BAY 2402234 or DMSO."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Metabolites were extracted in 80% methanol, vortexed for 20 min at 4°C, and centrifuged (21,100 × g for 10 min at 4°C). Metabolite samples were dried using a CentriVap (Labconco) or SpeedVac (Thermo Fisher) concentrator. Dried metabolites were resuspended in 40-50 µL 80% acetonitrile, vortexed for 20 min at 4°C, and centrifuged (21,100 × g for 10 min at 4°C). 10 µL was injected and analyzed with a Q-Exactive HF-X hybrid quadrupole-orbitrap mass spectrometer (Thermo Fisher) coupled to a Vanquish Flex UHPLC system (Thermo Fisher)."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"Chromatographic resolution of metabolites was achieved using on a Millipore ZIC-pHILIC column using a linear gradient of 10 mM ammonium formate pH 9.8 and acetonitrile.","CHROMATOGRAPHY_TYPE":"HILIC","INSTRUMENT_NAME":"Vanquish Flex UHPLC","COLUMN_NAME":"Millipore ZIC-pHILIC"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS","LABORATORY_NAME":"McBrayer Laboratory"},

"MS":{"INSTRUMENT_NAME":"Thermo Q Exactive HF-X Orbitrap","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"NEGATIVE","MS_COMMENTS":"Spectra were acquired with a resolving power of 60,000 full width at half maximum (FWHM), a scan range set to 80–1,200 m/z, and polarity switching. Data-dependent MS/MS data was acquired on unlabeled pooled samples to confirm metabolite IDs when necessary. Peaks were integrated using El-Maven 0.12.0 software (Elucidata) or TraceFinder 5.1 SP2 software (Thermo Fisher). Total ion counts were quantified using Freestyle 1.7 SP1 software (Thermo Fisher). Peaks were normalized to total ion counts using the R statistical programming language."},

"MS_METABOLITE_DATA":{
"Units":"TIC-Corrected Peak Area",

"Data":[{"Metabolite":"1-Hydroxy-2-naphthoate","ML-01_Negative":"3.58E+06","ML-02_Negative":"3.73E+06","ML-03_Negative":"3.45E+06","ML-04_Negative":"2.83E+06","ML-05_Negative":"5.01E+06","ML-06_Negative":"3.54E+06","ML-07_Negative":"4.71E+06","ML-08_Negative":"3.64E+06","ML-09_Negative":"3.04E+06","ML-10_Negative":"4.11E+06","ML-11_Negative":"3.33E+06","ML-12_Negative":"4.38E+06","ML-13_Negative":"4.04E+06","ML-14_Negative":"4.18E+06","ML-15_Negative":"4.50E+06","ML-16_Negative":"4.37E+06","ML-17_Negative":"3.94E+06","ML-18_Negative":"4.38E+06","ML-19_Negative":"4.73E+06","ML-20_Negative":"4.77E+06","ML-21_Negative":"4.23E+06","ML-22_Negative":"3.46E+06","ML-23_Negative":"3.88E+06","ML-24_Negative":"4.94E+06","ML-25_Negative":"4.47E+06","ML-26_Negative":"4.67E+06","ML-27_Negative":"4.36E+06","ML-28_Negative":"3.87E+06","ML-29_Negative":"3.73E+06","ML-30_Negative":"3.21E+06","ML-31_Negative":"3.60E+06","ML-32_Negative":"4.16E+06","ML-33_Negative":"3.86E+06"},{"Metabolite":"2',4'-Dihydroxyacetophenone","ML-01_Negative":"4.78E+07","ML-02_Negative":"1.83E+07","ML-03_Negative":"6.28E+07","ML-04_Negative":"1.62E+07","ML-05_Negative":"1.06E+08","ML-06_Negative":"1.95E+07","ML-07_Negative":"4.41E+07","ML-08_Negative":"1.60E+07","ML-09_Negative":"2.62E+07","ML-10_Negative":"1.88E+07","ML-11_Negative":"2.34E+07","ML-12_Negative":"2.38E+07","ML-13_Negative":"1.66E+07","ML-14_Negative":"2.74E+07","ML-15_Negative":"3.33E+07","ML-16_Negative":"2.23E+07","ML-17_Negative":"2.23E+07","ML-18_Negative":"3.08E+07","ML-19_Negative":"2.22E+07","ML-20_Negative":"2.23E+07","ML-21_Negative":"2.00E+07","ML-22_Negative":"1.98E+07","ML-23_Negative":"2.85E+07","ML-24_Negative":"2.46E+07","ML-25_Negative":"3.71E+07","ML-26_Negative":"2.30E+07","ML-27_Negative":"2.09E+07","ML-28_Negative":"2.63E+07","ML-29_Negative":"2.26E+07","ML-30_Negative":"3.37E+07","ML-31_Negative":"2.91E+07","ML-32_Negative":"4.58E+07","ML-33_Negative":"4.06E+07"},{"Metabolite":"2-/3-Phosphoglycerate","ML-01_Negative":"1.58E+07","ML-02_Negative":"1.73E+07","ML-03_Negative":"2.73E+07","ML-04_Negative":"2.16E+07","ML-05_Negative":"1.84E+07","ML-06_Negative":"4.19E+07","ML-07_Negative":"4.61E+07","ML-08_Negative":"7.20E+07","ML-09_Negative":"7.61E+07","ML-10_Negative":"2.13E+07","ML-11_Negative":"1.48E+07","ML-12_Negative":"2.57E+07","ML-13_Negative":"3.98E+07","ML-14_Negative":"3.29E+07","ML-15_Negative":"5.55E+07","ML-16_Negative":"2.48E+07","ML-17_Negative":"3.18E+07","ML-18_Negative":"3.01E+07","ML-19_Negative":"1.35E+07","ML-20_Negative":"2.56E+07","ML-21_Negative":"3.01E+07","ML-22_Negative":"3.94E+07","ML-23_Negative":"3.00E+07","ML-24_Negative":"1.50E+07","ML-25_Negative":"2.65E+07","ML-26_Negative":"2.18E+07","ML-27_Negative":"2.89E+07","ML-28_Negative":"3.25E+07","ML-29_Negative":"3.22E+07","ML-30_Negative":"3.84E+07","ML-31_Negative":"1.63E+07","ML-32_Negative":"9.02E+06","ML-33_Negative":"3.44E+07"},{"Metabolite":"2-Hydroxy-4-(methylthio)butanoate","ML-01_Negative":"2.55E+06","ML-02_Negative":"2.51E+06","ML-03_Negative":"1.76E+06","ML-04_Negative":"1.22E+06","ML-05_Negative":"3.36E+06","ML-06_Negative":"3.87E+06","ML-07_Negative":"2.72E+06","ML-08_Negative":"2.13E+06","ML-09_Negative":"4.32E+06","ML-10_Negative":"2.82E+06","ML-11_Negative":"1.25E+06","ML-12_Negative":"1.92E+06","ML-13_Negative":"3.46E+06","ML-14_Negative":"3.07E+06","ML-15_Negative":"2.30E+06","ML-16_Negative":"1.67E+06","ML-17_Negative":"2.94E+06","ML-18_Negative":"3.52E+06","ML-19_Negative":"1.23E+06","ML-20_Negative":"1.62E+06","ML-21_Negative":"3.01E+06","ML-22_Negative":"3.33E+06","ML-23_Negative":"1.72E+06","ML-24_Negative":"1.74E+06","ML-25_Negative":"3.19E+06","ML-26_Negative":"2.75E+06","ML-27_Negative":"2.02E+06","ML-28_Negative":"1.39E+06","ML-29_Negative":"3.82E+06","ML-30_Negative":"4.26E+06","ML-31_Negative":"1.99E+06","ML-32_Negative":"2.09E+06","ML-33_Negative":"2.95E+06"},{"Metabolite":"2-Hydroxybutyrate","ML-01_Negative":"3.54E+07","ML-02_Negative":"4.12E+07","ML-03_Negative":"4.01E+07","ML-04_Negative":"2.88E+07","ML-05_Negative":"4.10E+07","ML-06_Negative":"6.10E+07","ML-07_Negative":"5.44E+07","ML-08_Negative":"5.17E+07","ML-09_Negative":"7.23E+07","ML-10_Negative":"3.96E+07","ML-11_Negative":"2.42E+07","ML-12_Negative":"2.94E+07","ML-13_Negative":"4.41E+07","ML-14_Negative":"4.03E+07","ML-15_Negative":"4.55E+07","ML-16_Negative":"3.05E+07","ML-17_Negative":"3.87E+07","ML-18_Negative":"3.88E+07","ML-19_Negative":"2.01E+07","ML-20_Negative":"2.80E+07","ML-21_Negative":"3.67E+07","ML-22_Negative":"4.14E+07","ML-23_Negative":"2.86E+07","ML-24_Negative":"2.36E+07","ML-25_Negative":"3.74E+07","ML-26_Negative":"3.25E+07","ML-27_Negative":"3.72E+07","ML-28_Negative":"2.75E+07","ML-29_Negative":"4.88E+07","ML-30_Negative":"5.76E+07","ML-31_Negative":"3.87E+07","ML-32_Negative":"2.79E+07","ML-33_Negative":"4.20E+07"},{"Metabolite":"2-Hydroxyglutarate","ML-01_Negative":"1.04E+09","ML-02_Negative":"9.60E+08","ML-03_Negative":"6.53E+08","ML-04_Negative":"4.73E+08","ML-05_Negative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}

}