{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001920","ANALYSIS_ID":"AN003120","VERSION":"1","CREATED_ON":"September 23, 2021, 7:48 am"},

"PROJECT":{"PROJECT_TITLE":"Comprehensive metabolic and lipidomic profiling of radioresistant MDA-MB-231 human breast cancer cells","PROJECT_TYPE":"Untargeted MS","PROJECT_SUMMARY":"Metabolic and lipidomic characteristics of radioresistant MDA-MB-231 human breast cancer cells were revealed using GC-MS and nanoESI-MS analyses.","INSTITUTE":"ChungAng University","DEPARTMENT":"College of Pharmacy","LABORATORY":"Natural product biotechnology and Metabolomics","LAST_NAME":"Lee","FIRST_NAME":"Hwanhui","ADDRESS":"College of Pharmacy, Chung-Ang University, Seoul 06974, Republic of Korea","EMAIL":"hwanhui56@gmail.com","PHONE":"+82-2-820-5605"},

"STUDY":{"STUDY_TITLE":"Metabolic and lipidomic characterization of radioresistant MDA-MB-231 human breast cancer cells to investigate potential therapeutic targets","STUDY_SUMMARY":"To provide preliminary insights into metabolic and lipidomic characteristics in radioresistant triple-negative breast cancer (TNBC) cells and suggest potential therapeutic targets, we performed a comprehensive metabolic and lipidomic profiling of radioresistant MDA-MB-231 (MDA-MB-231/RR) TNBC cells and their parental cells using gas chromatography-mass spectrometry and nano electrospray ionization-mass spectrometry, followed by multivariate statistical analysis. Buthionine sulfoximine (BSO) and radiation were co-treated to radioresistant TNBC cells. The level of glutathione (GSH) was significantly increased, and the levels of GSH synthesis-related metabolites, such as cysteine, glycine, and glutamine were also increased in MDA-MB-231/RR cells. In contrast, the level of lactic acid was significantly reduced. In addition, reactive oxygen species (ROS) level was decreased in MDA-MB-231/RR cells. In the lipidomic profiles of MDA-MB-231/RR cells, the levels of phosphatidylcholine (PC) and phosphatidylethanolamine (PE) were significantly increased, whereas those of most of the phosphatidylinositol species were significantly decreased. BSO sensitized MDA-MB-231/RR cells to radiotherapy, which resulted in decreased GSH level and increased ROS level and apoptosis. Radioresistant TNBC cells showed distinct metabolic and lipidomic characteristics compared to their parental cells. We suggested activated GSH, PC, and PE biosynthesis pathways as potential targets for treating radioresistant TNBC cells. Particularly, enhanced radiosensitivity was achieved by inhibition of GSH biosynthesis in MDA-MB-231/RR cells.","INSTITUTE":"ChungAng University","DEPARTMENT":"College of Pharmacy","LABORATORY":"Natural product biotechnology and Metabolomics","LAST_NAME":"Lee","FIRST_NAME":"Hwanhui","ADDRESS":"College of Pharmacy, Chung-Ang University, Seoul 06974, Republic of Korea","EMAIL":"hwanhui56@gmail.com","PHONE":"+8228205605"},

"SUBJECT":{"SUBJECT_TYPE":"Cultured cells","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"MDAMB231_1_1",
"Factors":{"Factors":"Factors;Control"},
"Additional sample data":{"RAW_FILE_NAME":"GC-MS/MDAMB231_1_1.D nanoESI-MS/NEG/MDAMB231_1_1.raw nanoESI-MS/POS/MDAMB231_1_1.raw"}
},
{
"Subject ID":"-",
"Sample ID":"MDAMB231_1_2",
"Factors":{"Factors":"Factors;Control"},
"Additional sample data":{"RAW_FILE_NAME":"GC-MS/MDAMB231_1_2.D nanoESI-MS/NEG/MDAMB231_1_2.raw nanoESI-MS/POS/MDAMB231_1_2.raw"}
},
{
"Subject ID":"-",
"Sample ID":"MDAMB231_1_3",
"Factors":{"Factors":"Factors;Control"},
"Additional sample data":{"RAW_FILE_NAME":"GC-MS/MDAMB231_1_3.D nanoESI-MS/NEG/MDAMB231_1_3.raw nanoESI-MS/POS/MDAMB231_1_3.raw"}
},
{
"Subject ID":"-",
"Sample ID":"MDAMB231_2_1",
"Factors":{"Factors":"Factors;Control"},
"Additional sample data":{"RAW_FILE_NAME":"GC-MS/MDAMB231_2_1.D nanoESI-MS/NEG/MDAMB231_2_1.raw nanoESI-MS/POS/MDAMB231_2_1.raw"}
},
{
"Subject ID":"-",
"Sample ID":"MDAMB231_2_2",
"Factors":{"Factors":"Factors;Control"},
"Additional sample data":{"RAW_FILE_NAME":"GC-MS/MDAMB231_2_2.D nanoESI-MS/NEG/MDAMB231_2_2.raw nanoESI-MS/POS/MDAMB231_2_2.raw"}
},
{
"Subject ID":"-",
"Sample ID":"MDAMB231_2_3",
"Factors":{"Factors":"Factors;Control"},
"Additional sample data":{"RAW_FILE_NAME":"GC-MS/MDAMB231_2_3.D nanoESI-MS/NEG/MDAMB231_2_3.raw nanoESI-MS/POS/MDAMB231_2_3.raw"}
},
{
"Subject ID":"-",
"Sample ID":"MDAMB231_3_1",
"Factors":{"Factors":"Factors;Control"},
"Additional sample data":{"RAW_FILE_NAME":"GC-MS/MDAMB231_3_1.D nanoESI-MS/NEG/MDAMB231_3_1.raw nanoESI-MS/POS/MDAMB231_3_1.raw"}
},
{
"Subject ID":"-",
"Sample ID":"MDAMB231_3_2",
"Factors":{"Factors":"Factors;Control"},
"Additional sample data":{"RAW_FILE_NAME":"GC-MS/MDAMB231_3_2.D nanoESI-MS/NEG/MDAMB231_3_2.raw nanoESI-MS/POS/MDAMB231_3_2.raw"}
},
{
"Subject ID":"-",
"Sample ID":"MDAMB231_3_3",
"Factors":{"Factors":"Factors;Control"},
"Additional sample data":{"RAW_FILE_NAME":"GC-MS/MDAMB231_3_3.D nanoESI-MS/NEG/MDAMB231_3_3.raw nanoESI-MS/POS/MDAMB231_3_3.raw"}
},
{
"Subject ID":"-",
"Sample ID":"MDAMB231_4_1",
"Factors":{"Factors":"Factors;Control"},
"Additional sample data":{"RAW_FILE_NAME":"GC-MS/MDAMB231_4_1.D nanoESI-MS/NEG/MDAMB231_4_1.raw nanoESI-MS/POS/MDAMB231_4_1.raw"}
},
{
"Subject ID":"-",
"Sample ID":"MDAMB231_4_2",
"Factors":{"Factors":"Factors;Control"},
"Additional sample data":{"RAW_FILE_NAME":"GC-MS/MDAMB231_4_2.D nanoESI-MS/NEG/MDAMB231_4_2.raw nanoESI-MS/POS/MDAMB231_4_2.raw"}
},
{
"Subject ID":"-",
"Sample ID":"MDAMB231_4_3",
"Factors":{"Factors":"Factors;Control"},
"Additional sample data":{"RAW_FILE_NAME":"GC-MS/MDAMB231_4_3.D nanoESI-MS/NEG/MDAMB231_4_3.raw nanoESI-MS/POS/MDAMB231_4_3.raw"}
},
{
"Subject ID":"-",
"Sample ID":"MDAMB231_5_1",
"Factors":{"Factors":"Factors;Control"},
"Additional sample data":{"RAW_FILE_NAME":"GC-MS/MDAMB231_5_1.D nanoESI-MS/NEG/MDAMB231_5_1.raw nanoESI-MS/POS/MDAMB231_5_1.raw"}
},
{
"Subject ID":"-",
"Sample ID":"MDAMB231_5_2",
"Factors":{"Factors":"Factors;Control"},
"Additional sample data":{"RAW_FILE_NAME":"GC-MS/MDAMB231_5_2.D nanoESI-MS/NEG/MDAMB231_5_2.raw nanoESI-MS/POS/MDAMB231_5_2.raw"}
},
{
"Subject ID":"-",
"Sample ID":"MDAMB231_5_3",
"Factors":{"Factors":"Factors;Control"},
"Additional sample data":{"RAW_FILE_NAME":"GC-MS/MDAMB231_5_3.D nanoESI-MS/NEG/MDAMB231_5_3.raw nanoESI-MS/POS/MDAMB231_5_3.raw"}
},
{
"Subject ID":"-",
"Sample ID":"MDAMB231RR_1_1",
"Factors":{"Factors":"Factors;radioresistant cells"},
"Additional sample data":{"RAW_FILE_NAME":"GC-MS/MDAMB231RR_1_1.D nanoESI-MS/NEG/MDAMB231RR_1_1.raw nanoESI-MS/POS/MDAMB231RR_1_1.raw"}
},
{
"Subject ID":"-",
"Sample ID":"MDAMB231RR_1_2",
"Factors":{"Factors":"Factors;radioresistant cells"},
"Additional sample data":{"RAW_FILE_NAME":"GC-MS/MDAMB231RR_1_2.D nanoESI-MS/NEG/MDAMB231RR_1_2.raw nanoESI-MS/POS/MDAMB231RR_1_2.raw"}
},
{
"Subject ID":"-",
"Sample ID":"MDAMB231RR_1_3",
"Factors":{"Factors":"Factors;radioresistant cells"},
"Additional sample data":{"RAW_FILE_NAME":"GC-MS/MDAMB231RR_1_3.D nanoESI-MS/NEG/MDAMB231RR_1_3.raw nanoESI-MS/POS/MDAMB231RR_1_3.raw"}
},
{
"Subject ID":"-",
"Sample ID":"MDAMB231RR_2_1",
"Factors":{"Factors":"Factors;radioresistant cells"},
"Additional sample data":{"RAW_FILE_NAME":"GC-MS/MDAMB231RR_2_1.D nanoESI-MS/NEG/MDAMB231RR_2_1.raw nanoESI-MS/POS/MDAMB231RR_2_1.raw"}
},
{
"Subject ID":"-",
"Sample ID":"MDAMB231RR_2_2",
"Factors":{"Factors":"Factors;radioresistant cells"},
"Additional sample data":{"RAW_FILE_NAME":"GC-MS/MDAMB231RR_2_2.D nanoESI-MS/NEG/MDAMB231RR_2_2.raw nanoESI-MS/POS/MDAMB231RR_2_2.raw"}
},
{
"Subject ID":"-",
"Sample ID":"MDAMB231RR_2_3",
"Factors":{"Factors":"Factors;radioresistant cells"},
"Additional sample data":{"RAW_FILE_NAME":"GC-MS/MDAMB231RR_2_3.D nanoESI-MS/NEG/MDAMB231RR_2_3.raw nanoESI-MS/POS/MDAMB231RR_2_3.raw"}
},
{
"Subject ID":"-",
"Sample ID":"MDAMB231RR_3_1",
"Factors":{"Factors":"Factors;radioresistant cells"},
"Additional sample data":{"RAW_FILE_NAME":"GC-MS/MDAMB231RR_3_1.D nanoESI-MS/NEG/MDAMB231RR_3_1.raw nanoESI-MS/POS/MDAMB231RR_3_1.raw"}
},
{
"Subject ID":"-",
"Sample ID":"MDAMB231RR_3_2",
"Factors":{"Factors":"Factors;radioresistant cells"},
"Additional sample data":{"RAW_FILE_NAME":"GC-MS/MDAMB231RR_3_2.D nanoESI-MS/NEG/MDAMB231RR_3_2.raw nanoESI-MS/POS/MDAMB231RR_3_2.raw"}
},
{
"Subject ID":"-",
"Sample ID":"MDAMB231RR_3_3",
"Factors":{"Factors":"Factors;radioresistant cells"},
"Additional sample data":{"RAW_FILE_NAME":"GC-MS/MDAMB231RR_3_3.D nanoESI-MS/NEG/MDAMB231RR_3_3.raw nanoESI-MS/POS/MDAMB231RR_3_3.raw"}
},
{
"Subject ID":"-",
"Sample ID":"MDAMB231RR_4_1",
"Factors":{"Factors":"Factors;radioresistant cells"},
"Additional sample data":{"RAW_FILE_NAME":"GC-MS/MDAMB231RR_4_1.D nanoESI-MS/NEG/MDAMB231RR_4_1.raw nanoESI-MS/POS/MDAMB231RR_4_1.raw"}
},
{
"Subject ID":"-",
"Sample ID":"MDAMB231RR_4_2",
"Factors":{"Factors":"Factors;radioresistant cells"},
"Additional sample data":{"RAW_FILE_NAME":"GC-MS/MDAMB231RR_4_2.D nanoESI-MS/NEG/MDAMB231RR_4_2.raw nanoESI-MS/POS/MDAMB231RR_4_2.raw"}
},
{
"Subject ID":"-",
"Sample ID":"MDAMB231RR_4_3",
"Factors":{"Factors":"Factors;radioresistant cells"},
"Additional sample data":{"RAW_FILE_NAME":"GC-MS/MDAMB231RR_4_3.D nanoESI-MS/NEG/MDAMB231RR_4_3.raw nanoESI-MS/POS/MDAMB231RR_4_3.raw"}
},
{
"Subject ID":"-",
"Sample ID":"MDAMB231RR_5_1",
"Factors":{"Factors":"Factors;radioresistant cells"},
"Additional sample data":{"RAW_FILE_NAME":"GC-MS/MDAMB231RR_5_1.D nanoESI-MS/NEG/MDAMB231RR_5_1.raw nanoESI-MS/POS/MDAMB231RR_5_1.raw"}
},
{
"Subject ID":"-",
"Sample ID":"MDAMB231RR_5_2",
"Factors":{"Factors":"Factors;radioresistant cells"},
"Additional sample data":{"RAW_FILE_NAME":"GC-MS/MDAMB231RR_5_2.D nanoESI-MS/NEG/MDAMB231RR_5_2.raw nanoESI-MS/POS/MDAMB231RR_5_2.raw"}
},
{
"Subject ID":"-",
"Sample ID":"MDAMB231RR_5_3",
"Factors":{"Factors":"Factors;radioresistant cells"},
"Additional sample data":{"RAW_FILE_NAME":"GC-MS/MDAMB231RR_5_3.D nanoESI-MS/NEG/MDAMB231RR_5_3.raw nanoESI-MS/POS/MDAMB231RR_5_3.raw"}
},
{
"Subject ID":"-",
"Sample ID":"QC_1",
"Factors":{"Factors":"Factors;Quality control"},
"Additional sample data":{"RAW_FILE_NAME":"GC-MS/QC_1.D nanoESI-MS/NEG/QC_1.raw nanoESI-MS/POS/QC_1.raw"}
},
{
"Subject ID":"-",
"Sample ID":"QC_2",
"Factors":{"Factors":"Factors;Quality control"},
"Additional sample data":{"RAW_FILE_NAME":"GC-MS/QC_2.D nanoESI-MS/NEG/QC_2.raw nanoESI-MS/POS/QC_2.raw"}
},
{
"Subject ID":"-",
"Sample ID":"QC_3",
"Factors":{"Factors":"Factors;Quality control"},
"Additional sample data":{"RAW_FILE_NAME":"GC-MS/QC_3.D nanoESI-MS/NEG/QC_3.raw nanoESI-MS/POS/QC_3.raw"}
},
{
"Subject ID":"-",
"Sample ID":"QC_4",
"Factors":{"Factors":"Factors;Quality control"},
"Additional sample data":{"RAW_FILE_NAME":"GC-MS/QC_4.D nanoESI-MS/NEG/QC_4.raw nanoESI-MS/POS/QC_4.raw"}
},
{
"Subject ID":"-",
"Sample ID":"QC_5",
"Factors":{"Factors":"Factors;Quality control"},
"Additional sample data":{"RAW_FILE_NAME":"GC-MS/QC_5.D nanoESI-MS/NEG/QC_5.raw nanoESI-MS/POS/QC_5.raw"}
},
{
"Subject ID":"-",
"Sample ID":"QC_6",
"Factors":{"Factors":"Factors;Quality control"},
"Additional sample data":{"RAW_FILE_NAME":"GC-MS/QC_6.D nanoESI-MS/NEG/QC_6.raw nanoESI-MS/POS/QC_6.raw"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"The cells were seeded at a density of 1 × 10^6 cells/mL in a culture flask. The cells which had grown to 80-90% confluence, were harvested by treatment with trypsin- ethylenediaminetetraacetic acid and centrifuged. To remove the residual medium, the cell pellet was washed with 1× phosphate buffered saline twice. The cells were freeze-dried and stored at −70 °C until further analysis.","SAMPLE_TYPE":"Breast cancer cells","STORAGE_CONDITIONS":"Described in summary"},

"TREATMENT":{"TREATMENT_SUMMARY":"Cells at 70–80% confluency were subjected to irradiation using a ^60CO Theratron-780 teletherapy unit at a dose rate of 1.52 Gy per minute. The cells were subjected to 25 cycles of 2 Gy irradiation over 5 weeks, and the surviving cells were designated as MDA-MB-231/RR cells.","CELL_MEDIA":"DMEM supplemented with 10% FBS and 1% penicillin-streptomycin","CELL_ENVIR_COND":"A humidified incubator at 37 °C (95% air and 5% CO2)"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Extraction of metabolites and intact lipid species was performed using a modified Folch procedur. Briefly, 1 mL of ice-cold chloroform containing 0.1% BHT and 0.5 mL of ice-cold methanol containing 0.1% BHT were added to the freeze-dried cells and vortexed. The mixture were sonicated for 30 min at 4 °C and incubated for 40 min on ice with shaking. Ice-cold water containing 0.1% BHT (0.38 mL) was added to the mixture for phase separation, and then centrifuged. The upper (methanol) and lower (chloroform) phases were dried under nitrogen gas and used GC-MS and nanoESI-MS analyses, respectively. To conduct metabolic profiling using GC-MS, derivatization reaction was conducted by adding 30 μL of 20,000 μg/mL methoxylamine hydrochloride in pyridine, 10 μL of myristic-d27 acid (300 μg/mL as an internal standard), and 50 μL of BSTFA containing 1% TMCS into dried (methanol phase) sample and incubated for 60 min at 65 °C. After derivatization, 15 μL of each sample was pooled for quality control (QC) and analyzed in sextuplicate. To conduct metabolic profiling using nanoESI-MS, dried (chloroform phase) sample was resuspended with 130 μL of buffer solution (7.5 mM ammonium acetate in methanol-chloroform (9:1, v/v)) and 10 μL of each resuspended sample was pooled for QC and analyzed in sextuplicate.","PROCESSING_STORAGE_CONDITIONS":"Described in summary","EXTRACTION_METHOD":"A modified Folch method","EXTRACT_STORAGE":"-80℃","SAMPLE_RESUSPENSION":"Described in summary","SAMPLE_DERIVATIZATION":"Described in summary"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"None (Direct infusion)","INSTRUMENT_NAME":"automated nanoinfusion/nanospray source","COLUMN_NAME":"None"},

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

"MS":{"INSTRUMENT_NAME":"Thermo LTQ XL","INSTRUMENT_TYPE":"Ion trap","MS_TYPE":"Other","ION_MODE":"POSITIVE","MS_COMMENTS":"The raw data files (*.raw) were transformed to *.mzXML using the ProteoWizard MSConvert. Data was processed using Expressionist® MSX software (version 2013.0.39, Genedata, Basel, Switzerland).","CAPILLARY_TEMPERATURE":"200 °C","CAPILLARY_VOLTAGE":"20 V","GAS_PRESSURE":"0.4 psi","ION_SPRAY_VOLTAGE":"1.4 kV"},

"MS_METABOLITE_DATA":{
"Units":"relative intensity/µg proteins",

"Data":[{"Metabolite":"PC 14:0/16:0","MDAMB231_1_1":"0.000259966","MDAMB231_1_2":"0.000235913","MDAMB231_1_3":"0.000262625","MDAMB231_2_1":"0.000299897","MDAMB231_2_2":"0.000306392","MDAMB231_2_3":"0.000311697","MDAMB231_3_1":"0.000269864","MDAMB231_3_2":"0.00032771","MDAMB231_3_3":"0.000284932","MDAMB231_4_1":"0.000230885","MDAMB231_4_2":"0.000236781","MDAMB231_4_3":"0.000243178","MDAMB231_5_1":"0.000242469","MDAMB231_5_2":"0.000243558","MDAMB231_5_3":"0.000245629","MDAMB231RR_1_1":"0.000269676","MDAMB231RR_1_2":"0.000277692","MDAMB231RR_1_3":"0.000284409","MDAMB231RR_2_1":"0.000244598","MDAMB231RR_2_2":"0.000255305","MDAMB231RR_2_3":"0.000252113","MDAMB231RR_3_1":"0.000294184","MDAMB231RR_3_2":"0.000266143","MDAMB231RR_3_3":"0.000298442","MDAMB231RR_4_1":"0.000268848","MDAMB231RR_4_2":"0.000242407","MDAMB231RR_4_3":"0.00024715","MDAMB231RR_5_1":"0.000256926","MDAMB231RR_5_2":"0.000253872","MDAMB231RR_5_3":"0.000268856","QC_1":"0.00026438","QC_2":"0.00023411","QC_3":"0.000215813","QC_4":"0.000262798","QC_5":"0.000272172","QC_6":"0.000263236"},{"Metabolite":"PC 16:0/16:1","MDAMB231_1_1":"0.001002247","MDAMB231_1_2":"0.000915784","MDAMB231_1_3":"0.001016485","MDAMB231_2_1":"0.00111472","MDAMB231_2_2":"0.001141918","MDAMB231_2_3":"0.001132356","MDAMB231_3_1":"0.001042579","MDAMB231_3_2":"0.001215113","MDAMB231_3_3":"0.001059152","MDAMB231_4_1":"0.000863536","MDAMB231_4_2":"0.000874123","MDAMB231_4_3":"0.000919484","MDAMB231_5_1":"0.000940943","MDAMB231_5_2":"0.000934552","MDAMB231_5_3":"0.000941698","MDAMB231RR_1_1":"0.001116802","MDAMB231RR_1_2":"0.001263633","MDAMB231RR_1_3":"0.001198269","MDAMB231RR_2_1":"0.001018753","MDAMB231RR_2_2":"0.00101879","MDAMB231RR_2_3":"0.001033436","MDAMB231RR_3_1":"0.001187954","MDAMB231RR_3_2":"0.001117378","MDAMB231RR_3_3":"0.001255393","MDAMB231RR_4_1":"0.001059264","MDAMB231RR_4_2":"0.000945215","MDAMB231RR_4_3":"0.000962189","MDAMB231RR_5_1":"0.000994397","MDAMB231RR_5_2":"0.001006198","MDAMB231RR_5_3":"0.001073046","QC_1":"0.0010172","QC_2":"0.000913294","QC_3":"0.00085983","QC_4":"0.001002806","QC_5":"0.001058802","QC_6":"0.001006234"},{"Metabolite":"PC 16:0/16:0","MDAMB231_1_1":"0.000472654","MDAMB231_1_2":"0.000433009","MDAMB231_1_3":"0.000475425","MDAMB231_2_1":"0.000530846","MDAMB231_2_2":"0.000536364","MDAMB231_2_3":"0.000544384","MDAMB231_3_1":"0.000485729","MDAMB231_3_2":"0.000563294","MDAMB231_3_3":"0.000495483","MDAMB231_4_1":"0.000415657","MDAMB231_4_2":"0.000421478","MDAMB231_4_3":"0.000438396","MDAMB231_5_1":"0.000437226","MDAMB231_5_2":"0.000435311","MDAMB231_5_3":"0.000444338","MDAMB231RR_1_1":"0.000531783","MDAMB231RR_1_2":"0.000599187","MDAMB231RR_1_3":"0.000603131","MDAMB231RR_2_1":"0.000513768","MDAMB231RR_2_2":"0.000516458","MDAMB231RR_2_3":"0.000523733","MDAMB231RR_3_1":"0.000586886","MDAMB231RR_3_2":"0.000541382","MDAMB231RR_3_3":"0.000604189","MDAMB231RR_4_1":"0.00050263","MDAMB231RR_4_2":"0.000464754","MDAMB231RR_4_3":"0.000471664","MDAMB231RR_5_1":"0.000476204","MDAMB231RR_5_2":"0.000475612","MDAMB231RR_5_3":"0.000509421","QC_1":"0.000486403","QC_2":"0.000426193","QC_3":"0.000412613","QC_4":"0.000475135","QC_5":"0.000504271","QC_6":"0.000489867"},{"Metabolite":"PE 18:1/18:1","MDAMB231_1_1":"0.000169184","MDAMB231_1_2":"0.000167056","MDAMB231_1_3":"0.000167733","MDAMB231_2_1":"0.000179006","MDAMB231_2_2":"0.000178839","MDAMB231_2_3":"0.000179174","MDAMB231_3_1":"0.000175244","MDAMB231_3_2":"0.000195258","MDAMB231_3_3":"0.000186944","MDAMB231_4_1":"0.000140365","MDAMB231_4_2":"0.000144941","MDAMB231_4_3":"0.000142777","MDAMB231_5_1":"0.000160953","MDAMB231_5_2":"0.000150869","MDAMB231_5_3":"0.000161791","MDAMB231RR_1_1":"0.000237574","MDAMB231RR_1_2":"0.000253999","MDAMB231RR_1_3":"0.000272983","MDAMB231RR_2_1":"0.000232741","MDAMB231RR_2_2":"0.000220755","MDAMB231RR_2_3":"0.000223851","MDAMB231RR_3_1":"0.000252983","MDAMB231RR_3_2":"0.00026689","MDAMB231RR_3_3":"0.000273232","MDAMB231RR_4_1":"0.00023381","MDAMB231RR_4_2":"0.000215706","MDAMB231RR_4_3":"0.00022623","MDAMB231RR_5_1":"0.000225803","MDAMB231RR_5_2":"0.000225394","MDAMB231RR_5_3":"0.000232768","QC_1":"0.000199343","QC_2":"0.000189912","QC_3":"0.000176355","QC_4":"0.00019573","QC_5":"0.000203956","QC_6":"0.000188643"},{"Metabolite":"plasmenyl PE 16:0/20:4","MDAMB231_1_1":"0.000449473","MDAMB231_1_2":"0.000410166","MDAMB231_1_3":"0.000459295","MDAMB231_2_1":"0.000501442","MDAMB231_2_2":"0.000515452","MDAMB231_2_3":"0.00051282","MDAMB231_3_1":"0.000450308","MDAMB231_3_2":"0.000515234","MDAMB231_3_3":"0.000463205","MDAMB231_4_1":"0.000390682","MDAMB231_4_2":"0.000396052","MDAMB231_4_3":"0.000410474","MDAMB231_5_1":"0.000409614","MDAMB231_5_2":"0.00040299","MDAMB231_5_3":"0.000413397","MDAMB231RR_1_1":"0.000501042","MDAMB231RR_1_2":"0.000536372","MDAMB231RR_1_3":"0.000505915","MDAMB231RR_2_1":"0.000461279","MDAMB231RR_2_2":"0.000465901","MDAMB231RR_2_3":"0.000477625","MDAMB231RR_3_1":"0.000536304","MDAMB231RR_3_2":"0.000520586","MDAMB231RR_3_3":"0.000590783","MDAMB231RR_4_1":"0.000474312","MDAMB231RR_4_2":"0.000447711","MDAMB231RR_4_3":"0.000465818","MDAMB231RR_5_1":"0.000482059","MDAMB231RR_5_2":"0.000483475","MDAMB231RR_5_3":"0.000505144","QC_1":"0.000472251","QC_2":"0.000441116","QC_3":"0.000425346","QC_4":"0.000463569","QC_5":"0.000487485","QC_6":"0.000456055"},{"Metabolite":"plasmenyl PE 16:0/22:6","MDAMB231_1_1":"0.000197512","MDAMB231_1_2":"0.000194274","MDAMB231_1_3":"0.000203091","MDAMB231_2_1":"0.000213781","MDAMB231_2_2":"0.000219038","MDAMB231_2_3":"0.000217992","MDAMB231_3_1":"0.000205386","MDAMB231_3_2":"0.000232724","MDAMB231_3_3":"0.000211254","MDAMB231_4_1":"0.000169654","MDAMB231_4_2":"0.000171189","MDAMB231_4_3":"0.000174695","MDAMB231_5_1":"0.000179702","MDAMB231_5_2":"0.000183629","MDAMB231_5_3":"0.000184681","MDAMB231RR_1_1":"0.000202738","MDAMB231RR_1_2":"0.000218835","MDAMB231RR_1_3":"0.000220303","MDAMB231RR_2_1":"0.000217988","MDAMB231RR_2_2":"0.000201569","MDAMB231RR_2_3":"0.000215301","MDAMB231RR_3_1":"0.000218436","MDAMB231RR_3_2":"0.000210493","MDAMB231RR_3_3":"0.000228826","MDAMB231RR_4_1":"0.00020595","MDAMB231RR_4_2":"0.000197651","MDAMB231RR_4_3":"0.000192879","MDAMB231RR_5_1":"0.000195374","MDAMB231RR_5_2":"0.000195976","MDAMB231RR_5_3":"0.000208514","QC_1":"0.0002036","QC_2":"0.00017575","QC_3":"0.00017566","QC_4":"0.000197036","QC_5":"0.000216482","QC_6":"0.000190396"},{"Metabolite":"PC 16:1/18:1","MDAMB231_1_1":"0.000552719","MDAMB231_1_2":"0.000518266","MDAMB231_1_3":"0.000561185","MDAMB231_2_1":"0.000682373","MDAMB231_2_2":"0.000682605","MDAMB231_2_3":"0.000667108","MDAMB231_3_1":"0.000600542","MDAMB231_3_2":"0.000697624","MDAMB231_3_3":"0.000631001","MDAMB231_4_1":"0.000536563","MDAMB231_4_2":"0.000538741","MDAMB231_4_3":"0.000551165","MDAMB231_5_1":"0.000553953","MDAMB231_5_2":"0.00054397","MDAMB231_5_3":"0.000550746","MDAMB231RR_1_1":"0.000738799","MDAMB231RR_1_2":"0.00083833","MDAMB231RR_1_3":"0.0008407","MDAMB231RR_2_1":"0.000768559","MDAMB231RR_2_2":"0.000751834","MDAMB231RR_2_3":"0.000746016","MDAMB231RR_3_1":"0.000826233","MDAMB231RR_3_2":"0.000785281","MDAMB231RR_3_3":"0.000818219","MDAMB231RR_4_1":"0.000728485","MDAMB231RR_4_2":"0.000670921","MDAMB231RR_4_3":"0.000687161","MDAMB231RR_5_1":"0.00065122","MDAMB231RR_5_2":"0.000643213","MDAMB231RR_5_3":"0.000675693","QC_1":"0.000658776","QC_2":"0.000594472","QC_3":"0.000576493","QC_4":"0.000636263","QC_5":"0.000679006","QC_6":"0.000648502"},{"Metabolite":"PC 16:0/18:1","MDAMB231_1_1":"0.001866445","MDAMB231_1_2":"0.001729573","MDAMB231_1_3":"0.001901318","MDAMB231_2_1":"0.002172672","MDAMB231_2_2":"0.002215574","MDAMB231_2_3":"0.002194378","MDAMB231_3_1":"0.001994207","MDAMB231_3_2":"0.002324495","MDAMB231_3_3":"0.002061609","MDAMB231_4_1":"0.001696626","MDAMB231_4_2":"0.00170715","MDAMB231_4_3":"0.001776826","MDAMB231_5_1":"0.00180403","MDAMB231_5_2":"0.001784635","MDAMB231_5_3":"0.001821109","MDAMB231RR_1_1":"0.002472726","MDAMB231RR_1_2":"0.002770889","MDAMB231RR_1_3":"0.002705057","MDAMB231RR_2_1":"0.002365571","MDAMB231RR_2_2":"0.002377045","MDAMB231RR_2_3":"0.002383451","MDAMB231RR_3_1":"0.002686688","MDAMB231RR_3_2":"0.00252563","MDAMB231RR_3_3":"0.002801091","MDAMB231RR_4_1":"0.00238013","MDAMB231RR_4_2":"0.002170006","MDAMB231RR_4_3":"0.002210293","MDAMB231RR_5_1":"0.002220564","MDAMB231RR_5_2":"0.002219325","MDAMB231RR_5_3":"0.002383789","QC_1":"0.002108502","QC_2":"0.001889013","QC_3":"0.00179203","QC_4":"0.002077132","QC_5":"0.002169024","QC_6":"0.002080648"},{"Metabolite":"PC 16:0/18:0","MDAMB231_1_1":"0.000332093","MDAMB231_1_2":"0.000310725","MDAMB231_1_3":"0.000344689","MDAMB231_2_1":"0.000405591","MDAMB231_2_2":"0.000419375","MDAMB231_2_3":"0.000413909","MDAMB231_3_1":"0.000376988","MDAMB231_3_2":"0.000439019","MDAMB231_3_3":"0.000389769","MDAMB231_4_1":"0.000314182","MDAMB231_4_2":"0.000324942","MDAMB231_4_3":"0.000320936","MDAMB231_5_1":"0.000330145","MDAMB231_5_2":"0.000335448","MDAMB231_5_3":"0.000342611","MDAMB231RR_1_1":"0.000433286","MDAMB231RR_1_2":"0.000498498","MDAMB231RR_1_3":"0.00048298","MDAMB231RR_2_1":"0.000459883","MDAMB231RR_2_2":"0.000458618","MDAMB231RR_2_3":"0.000467872","MDAMB231RR_3_1":"0.00049795","MDAMB231RR_3_2":"0.000462628","MDAMB231RR_3_3":"0.000496843","MDAMB231RR_4_1":"0.000454013","MDAMB231RR_4_2":"0.000420478","MDAMB231RR_4_3":"0.000430371","MDAMB231RR_5_1":"0.000406053","MDAMB231RR_5_2":"0.000408485","MDAMB231RR_5_3":"0.000413924","QC_1":"0.000391569","QC_2":"0.000356497","QC_3":"0.000346059","QC_4":"0.000386699","QC_5":"0.000400361","QC_6":"0.00039964"},{"Metabolite":"plasmenyl PE 16:0/22:5","MDAMB231_1_1":"0.000129479","MDAMB231_1_2":"0.000124981","MDAMB231_1_3":"0.000125984","MDAMB231_2_1":"0.000142462","MDAMB231_2_2":"0.000146967","MDAMB231_2_3":"0.000141544","MDAMB231_3_1":"0.00015074","MDAMB231_3_2":"0.000170843","MDAMB231_3_3":"0.000149032","MDAMB231_4_1":"0.000111313","MDAMB231_4_2":"0.000112944","MDAMB231_4_3":"0.000112595","MDAMB231_5_1":"0.000123265","MDAMB231_5_2":"0.00012561","MDAMB231_5_3":"0.000123535","MDAMB231RR_1_1":"0.000150449","MDAMB231RR_1_2":"0.000203958","MDAMB231RR_1_3":"0.000203304","MDAMB231RR_2_1":"0.000211812","MDAMB231RR_2_2":"0.000192588","MDAMB231RR_2_3":"0.000201561","MDAMB231RR_3_1":"0.000179694","MDAMB231RR_3_2":"0.000175695","MDAMB231RR_3_3":"0.000176033","MDAMB231RR_4_1":"0.000180293","MDAMB231RR_4_2":"0.000170018","MDAMB231RR_4_3":"0.000178758","MDAMB231RR_5_1":"0.000141682","MDAMB231RR_5_2":"0.000143237","MDAMB231RR_5_3":"0.000144439","QC_1":"0.000138057","QC_2":"0.000137869","QC_3":"0.000143816","QC_4":"0.000145684","QC_5":"0.00015851","QC_6":"0.000149494"},{"Metabolite":"plasmenyl PE 18:0/22:6","MDAMB231_1_1":"0.000113719","MDAMB231_1_2":"0.000120649","MDAMB231_1_3":"0.000112317","MDAMB231_2_1":"0.000118537","MDAMB231_2_2":"0.000124489","MDAMB231_2_3":"0.000119286","MDAMB231_3_1":"0.00014797","MDAMB231_3_2":"0.000146425","MDAMB231_3_3":"0.000151034","MDAMB231_4_1":"9.84629E-05","MDAMB231_4_2":"9.56113E-05","MDAMB231_4_3":"9.55285E-05","MDAMB231_5_1":"0.000112518","MDAMB231_5_2":"0.000124619","MDAMB231_5_3":"0.000117756","MDAMB231RR_1_1":"0.000186519","MDAMB231RR_1_2":"0.000211885","MDAMB231RR_1_3":"0.000241234","MDAMB231RR_2_1":"0.000254986","MDAMB231RR_2_2":"0.000233189","MDAMB231RR_2_3":"0.000245618","MDAMB231RR_3_1":"0.00021276","MDAMB231RR_3_2":"0.000207957","MDAMB231RR_3_3":"0.00019109","MDAMB231RR_4_1":"0.000206056","MDAMB231RR_4_2":"0.000209232","MDAMB231RR_4_3":"0.000220093","MDAMB231RR_5_1":"0.000171002","MDAMB231RR_5_2":"0.000168046","MDAMB231RR_5_3":"0.000163255","QC_1":"0.000149835","QC_2":"0.000154315","QC_3":"0.000147559","QC_4":"0.000146224","QC_5":"0.000156777","QC_6":"0.000147061"},{"Metabolite":"PC 16:0/20:4","MDAMB231_1_1":"0.000340529","MDAMB231_1_2":"0.000323925","MDAMB231_1_3":"0.000356795","MDAMB231_2_1":"0.000411275","MDAMB231_2_2":"0.000412195","MDAMB231_2_3":"0.000415603","MDAMB231_3_1":"0.000361029","MDAMB231_3_2":"0.000451463","MDAMB231_3_3":"0.000379031","MDAMB231_4_1":"0.000320172","MDAMB231_4_2":"0.000320221","MDAMB231_4_3":"0.000328062","MDAMB231_5_1":"0.00033085","MDAMB231_5_2":"0.000325386","MDAMB231_5_3":"0.000330645","MDAMB231RR_1_1":"0.000397662","MDAMB231RR_1_2":"0.000548508","MDAMB231RR_1_3":"0.00043019","MDAMB231RR_2_1":"0.000357611","MDAMB231RR_2_2":"0.000345349","MDAMB231RR_2_3":"0.000357858","MDAMB231RR_3_1":"0.000425689","MDAMB231RR_3_2":"0.000388022","MDAMB231RR_3_3":"0.000427003","MDAMB231RR_4_1":"0.000373558","MDAMB231RR_4_2":"0.000324313","MDAMB231RR_4_3":"0.000333215","MDAMB231RR_5_1":"0.000353689","MDAMB231RR_5_2":"0.000350153","MDAMB231RR_5_3":"0.000377093","QC_1":"0.00037763","QC_2":"0.000320703","QC_3":"0.000308484","QC_4":"0.000363373","QC_5":"0.000382315","QC_6":"0.000367353"},{"Metabolite":"PC 16:0/20:3","MDAMB231_1_1":"0.000348019","MDAMB231_1_2":"0.000333604","MDAMB231_1_3":"0.000340931","MDAMB231_2_1":"0.000577831","MDAMB231_2_2":"0.000565466","MDAMB231_2_3":"0.000582771","MDAMB231_3_1":"0.000424304","MDAMB231_3_2":"0.000484604","MDAMB231_3_3":"0.00044311","MDAMB231_4_1":"0.000415443","MDAMB231_4_2":"0.000417857","MDAMB231_4_3":"0.000412737","MDAMB231_5_1":"0.000410587","MDAMB231_5_2":"0.000397812","MDAMB231_5_3":"0.000397362","MDAMB231RR_1_1":"0.00040088","MDAMB231RR_1_2":"0.000466909","MDAMB231RR_1_3":"0.000445147","MDAMB231RR_2_1":"0.00048208","MDAMB231RR_2_2":"0.000469662","MDAMB231RR_2_3":"0.000499447","MDAMB231RR_3_1":"0.000549643","MDAMB231RR_3_2":"0.000512155","MDAMB231RR_3_3":"0.000514279","MDAMB231RR_4_1":"0.000510127","MDAMB231RR_4_2":"0.000479047","MDAMB231RR_4_3":"0.000512512","MDAMB231RR_5_1":"0.000393321","MDAMB231RR_5_2":"0.000385254","MDAMB231RR_5_3":"0.000400563","QC_1":"0.000460264","QC_2":"0.000436036","QC_3":"0.000443575","QC_4":"0.000464496","QC_5":"0.000491507","QC_6":"0.000449962"},{"Metabolite":"PC 18:1/18:1","MDAMB231_1_1":"0.001471114","MDAMB231_1_2":"0.001495978","MDAMB231_1_3":"0.001492698","MDAMB231_2_1":"0.002751284","MDAMB231_2_2":"0.002700654","MDAMB231_2_3":"0.002699478","MDAMB231_3_1":"0.002040533","MDAMB231_3_2":"0.002284856","MDAMB231_3_3":"0.002102662","MDAMB231_4_1":"0.001951792","MDAMB231_4_2":"0.001996026","MDAMB231_4_3":"0.001907859","MDAMB231_5_1":"0.001910135","MDAMB231_5_2":"0.001937129","MDAMB231_5_3":"0.001872973","MDAMB231RR_1_1":"0.002175906","MDAMB231RR_1_2":"0.002396806","MDAMB231RR_1_3":"0.002413569","MDAMB231RR_2_1":"0.00286719","MDAMB231RR_2_2":"0.002714018","MDAMB231RR_2_3":"0.002848042","MDAMB231RR_3_1":"0.003147008","MDAMB231RR_3_2":"0.002941808","MDAMB231RR_3_3":"0.002839731","MDAMB231RR_4_1":"0.002973438","MDAMB231RR_4_2":"0.002858448","MDAMB231RR_4_3":"0.002991558","MDAMB231RR_5_1":"0.00215178","MDAMB231RR_5_2":"0.002115133","MDAMB231RR_5_3":"0.002141941","QC_1":"0.002337879","QC_2":"0.002282047","QC_3":"0.002376922","QC_4":"0.00234482","QC_5":"0.002456105","QC_6":"0.002305458"},{"Metabolite":"PC 18:0/18:0","MDAMB231_1_1":"0.000112775","MDAMB231_1_2":"0.000109721","MDAMB231_1_3":"0.000111977","MDAMB231_2_1":"0.000185196","MDAMB231_2_2":"0.000194059","MDAMB231_2_3":"0.000190871","MDAMB231_3_1":"0.000151587","MDAMB231_3_2":"0.000157379","MDAMB231_3_3":"0.000156048","MDAMB231_4_1":"0.00013763","MDAMB231_4_2":"0.000140821","MDAMB231_4_3":"0.00013542","MDAMB231_5_1":"0.000138484","MDAMB231_5_2":"0.000143985","MDAMB231_5_3":"0.000135236","MDAMB231RR_1_1":"0.000189006","MDAMB231RR_1_2":"0.000211815","MDAMB231RR_1_3":"0.000198941","MDAMB231RR_2_1":"0.000232268","MDAMB231RR_2_2":"0.000210378","MDAMB231RR_2_3":"0.000219473","MDAMB231RR_3_1":"0.000243464","MDAMB231RR_3_2":"0.000248754","MDAMB231RR_3_3":"0.000234029","MDAMB231RR_4_1":"0.000235232","MDAMB231RR_4_2":"0.000233403","MDAMB231RR_4_3":"0.000243831","MDAMB231RR_5_1":"0.000191895","MDAMB231RR_5_2":"0.000181531","MDAMB231RR_5_3":"0.00017858","QC_1":"0.00017242","QC_2":"0.000182748","QC_3":"0.000193468","QC_4":"0.000177545","QC_5":"0.000183049","QC_6":"0.000169927"},{"Metabolite":"PC 18:1/20:4","MDAMB231_1_1":"0.000187884","MDAMB231_1_2":"0.000159853","MDAMB231_1_3":"0.000175236","MDAMB231_2_1":"0.000239528","MDAMB231_2_2":"0.000231195","MDAMB231_2_3":"0.000237487","MDAMB231_3_1":"0.000187556","MDAMB231_3_2":"0.000239277","MDAMB231_3_3":"0.000192749","MDAMB231_4_1":"0.000169234","MDAMB231_4_2":"0.000172717","MDAMB231_4_3":"0.000172186","MDAMB231_5_1":"0.00017441","MDAMB231_5_2":"0.000170194","MDAMB231_5_3":"0.000174106","MDAMB231RR_1_1":"0.000218957","MDAMB231RR_1_2":"0.000298307","MDAMB231RR_1_3":"0.000251332","MDAMB231RR_2_1":"0.000196011","MDAMB231RR_2_2":"0.000187207","MDAMB231RR_2_3":"0.000181413","MDAMB231RR_3_1":"0.000248663","MDAMB231RR_3_2":"0.000231841","MDAMB231RR_3_3":"0.000253772","MDAMB231RR_4_1":"0.000208387","MDAMB231RR_4_2":"0.000183997","MDAMB231RR_4_3":"0.000178467","MDAMB231RR_5_1":"0.000202358","MDAMB231RR_5_2":"0.000207055","MDAMB231RR_5_3":"0.000229049","QC_1":"0.000204206","QC_2":"0.00016583","QC_3":"0.000158269","QC_4":"0.000197088","QC_5":"0.000207336","QC_6":"0.000190072"},{"Metabolite":"PC 18:0/20:4","MDAMB231_1_1":"0.00016934","MDAMB231_1_2":"0.000155455","MDAMB231_1_3":"0.000161723","MDAMB231_2_1":"0.000204404","MDAMB231_2_2":"0.000207416","MDAMB231_2_3":"0.000210825","MDAMB231_3_1":"0.000174492","MDAMB231_3_2":"0.000218246","MDAMB231_3_3":"0.000175563","MDAMB231_4_1":"0.000151142","MDAMB231_4_2":"0.000152921","MDAMB231_4_3":"0.000158146","MDAMB231_5_1":"0.000164874","MDAMB231_5_2":"0.000152861","MDAMB231_5_3":"0.000152708","MDAMB231RR_1_1":"0.000207409","MDAMB231RR_1_2":"0.00026297","MDAMB231RR_1_3":"0.000211104","MDAMB231RR_2_1":"0.000181129","MDAMB231RR_2_2":"0.000177881","MDAMB231RR_2_3":"0.000175938","MDAMB231RR_3_1":"0.000215186","MDAMB231RR_3_2":"0.000199533","MDAMB231RR_3_3":"0.00022035","MDAMB231RR_4_1":"0.000180938","MDAMB231RR_4_2":"0.000161413","MDAMB231RR_4_3":"0.000164177","MDAMB231RR_5_1":"0.000189576","MDAMB231RR_5_2":"0.000179941","MDAMB231RR_5_3":"0.000196639","QC_1":"0.000184944","QC_2":"0.00015618","QC_3":"0.000139603","QC_4":"0.0001805","QC_5":"0.000180827","QC_6":"0.000185014"},{"Metabolite":"PC 18:0/20:3","MDAMB231_1_1":"6.08394E-05","MDAMB231_1_2":"4.78328E-05","MDAMB231_1_3":"6.00741E-05","MDAMB231_2_1":"6.12782E-05","MDAMB231_2_2":"5.97205E-05","MDAMB231_2_3":"5.6343E-05","MDAMB231_3_1":"5.99763E-05","MDAMB231_3_2":"7.17135E-05","MDAMB231_3_3":"6.20686E-05","MDAMB231_4_1":"4.4158E-05","MDAMB231_4_2":"4.55823E-05","MDAMB231_4_3":"5.08497E-05","MDAMB231_5_1":"5.31841E-05","MDAMB231_5_2":"4.5547E-05","MDAMB231_5_3":"4.63085E-05","MDAMB231RR_1_1":"5.26432E-05","MDAMB231RR_1_2":"7.55119E-05","MDAMB231RR_1_3":"6.40937E-05","MDAMB231RR_2_1":"5.01542E-05","MDAMB231RR_2_2":"5.2677E-05","MDAMB231RR_2_3":"4.33076E-05","MDAMB231RR_3_1":"4.65321E-05","MDAMB231RR_3_2":"4.41414E-05","MDAMB231RR_3_3":"5.53351E-05","MDAMB231RR_4_1":"4.592E-05","MDAMB231RR_4_2":"4.51498E-05","MDAMB231RR_4_3":"4.37257E-05","MDAMB231RR_5_1":"5.09542E-05","MDAMB231RR_5_2":"4.63007E-05","MDAMB231RR_5_3":"5.54432E-05","QC_1":"4.93575E-05","QC_2":"4.89067E-05","QC_3":"4.97441E-05","QC_4":"5.3748E-05","QC_5":"5.16919E-05","QC_6":"5.60799E-05"},{"Metabolite":"PC 18:0/20:2","MDAMB231_1_1":"0.000128373","MDAMB231_1_2":"0.000137037","MDAMB231_1_3":"0.00012777","MDAMB231_2_1":"0.000108465","MDAMB231_2_2":"0.000108799","MDAMB231_2_3":"9.24908E-05","MDAMB231_3_1":"0.000175139","MDAMB231_3_2":"0.000188558","MDAMB231_3_3":"0.000181409","MDAMB231_4_1":"8.24604E-05","MDAMB231_4_2":"9.16615E-05","MDAMB231_4_3":"8.17142E-05","MDAMB231_5_1":"0.000120002","MDAMB231_5_2":"0.000129306","MDAMB231_5_3":"0.000125884","MDAMB231RR_1_1":"0.000229424","MDAMB231RR_1_2":"0.000248918","MDAMB231RR_1_3":"0.000304544","MDAMB231RR_2_1":"0.000336021","MDAMB231RR_2_2":"0.000316126","MDAMB231RR_2_3":"0.000328893","MDAMB231RR_3_1":"0.000246242","MDAMB231RR_3_2":"0.000246529","MDAMB231RR_3_3":"0.000205603","MDAMB231RR_4_1":"0.00027564","MDAMB231RR_4_2":"0.000279546","MDAMB231RR_4_3":"0.0002805","MDAMB231RR_5_1":"0.000200273","MDAMB231RR_5_2":"0.00020438","MDAMB231RR_5_3":"0.000196308","QC_1":"0.000160915","QC_2":"0.000162414","QC_3":"0.000172863","QC_4":"0.000161596","QC_5":"0.000171782","QC_6":"0.00016097"},{"Metabolite":"PC 18:0/20:1","MDAMB231_1_1":"0.00020834","MDAMB231_1_2":"0.000223094","MDAMB231_1_3":"0.000218494","MDAMB231_2_1":"0.000219594","MDAMB231_2_2":"0.000215684","MDAMB231_2_3":"0.000202554","MDAMB231_3_1":"0.000300372","MDAMB231_3_2":"0.000308345","MDAMB231_3_3":"0.000293666","MDAMB231_4_1":"0.000173606","MDAMB231_4_2":"0.000178788","MDAMB231_4_3":"0.000170693","MDAMB231_5_1":"0.000202091","MDAMB231_5_2":"0.000223286","MDAMB231_5_3":"0.000206615","MDAMB231RR_1_1":"0.000334049","MDAMB231RR_1_2":"0.000402019","MDAMB231RR_1_3":"0.000449741","MDAMB231RR_2_1":"0.000504026","MDAMB231RR_2_2":"0.000454231","MDAMB231RR_2_3":"0.000466143","MDAMB231RR_3_1":"0.000398055","MDAMB231RR_3_2":"0.00037387","MDAMB231RR_3_3":"0.000323346","MDAMB231RR_4_1":"0.00043919","MDAMB231RR_4_2":"0.00040009","MDAMB231RR_4_3":"0.000428159","MDAMB231RR_5_1":"0.00027028","MDAMB231RR_5_2":"0.00027163","MDAMB231RR_5_3":"0.000267463","QC_1":"0.000280694","QC_2":"0.00026198","QC_3":"0.00026624","QC_4":"0.000270446","QC_5":"0.000305033","QC_6":"0.000275698"},{"Metabolite":"PC 18:0/20:0","MDAMB231_1_1":"0.000665741","MDAMB231_1_2":"0.000668662","MDAMB231_1_3":"0.00065967","MDAMB231_2_1":"0.000823841","MDAMB231_2_2":"0.000807781","MDAMB231_2_3":"0.000798828","MDAMB231_3_1":"0.001009653","MDAMB231_3_2":"0.001055699","MDAMB231_3_3":"0.00100119","MDAMB231_4_1":"0.000624325","MDAMB231_4_2":"0.00063494","MDAMB231_4_3":"0.000613537","MDAMB231_5_1":"0.000750575","MDAMB231_5_2":"0.000759426","MDAMB231_5_3":"0.000734346","MDAMB231RR_1_1":"0.001047238","MDAMB231RR_1_2":"0.001178233","MDAMB231RR_1_3":"0.001275246","MDAMB231RR_2_1":"0.001299696","MDAMB231RR_2_2":"0.001247602","MDAMB231RR_2_3":"0.001265432","MDAMB231RR_3_1":"0.001262699","MDAMB231RR_3_2":"0.001179658","MDAMB231RR_3_3":"0.001118174","MDAMB231RR_4_1":"0.00125198","MDAMB231RR_4_2":"0.001210643","MDAMB231RR_4_3":"0.001222037","MDAMB231RR_5_1":"0.000659164","MDAMB231RR_5_2":"0.000651135","MDAMB231RR_5_3":"0.000653003","QC_1":"0.000890115","QC_2":"0.000793968","QC_3":"0.000784336","QC_4":"0.000844326","QC_5":"0.000950133","QC_6":"0.000888584"},{"Metabolite":"plasmenyl PC 18:2/20:0","MDAMB231_1_1":"0.000306637","MDAMB231_1_2":"0.000293326","MDAMB231_1_3":"0.000302145","MDAMB231_2_1":"0.000377091","MDAMB231_2_2":"0.000389832","MDAMB231_2_3":"0.000376881","MDAMB231_3_1":"0.000483937","MDAMB231_3_2":"0.00050506","MDAMB231_3_3":"0.000473349","MDAMB231_4_1":"0.000293483","MDAMB231_4_2":"0.000294585","MDAMB231_4_3":"0.000281865","MDAMB231_5_1":"0.000357698","MDAMB231_5_2":"0.000363605","MDAMB231_5_3":"0.000349833","MDAMB231RR_1_1":"0.000485752","MDAMB231RR_1_2":"0.000487174","MDAMB231RR_1_3":"0.000565987","MDAMB231RR_2_1":"0.000591793","MDAMB231RR_2_2":"0.000573643","MDAMB231RR_2_3":"0.000588606","MDAMB231RR_3_1":"0.000603025","MDAMB231RR_3_2":"0.000554682","MDAMB231RR_3_3":"0.000539342","MDAMB231RR_4_1":"0.000594833","MDAMB231RR_4_2":"0.000584448","MDAMB231RR_4_3":"0.000587267","MDAMB231RR_5_1":"0.000294205","MDAMB231RR_5_2":"0.000297115","MDAMB231RR_5_3":"0.00029573","QC_1":"0.000420609","QC_2":"0.000372462","QC_3":"0.000357451","QC_4":"0.000398404","QC_5":"0.000437359","QC_6":"0.000412349"},{"Metabolite":"PC 18:1/22:6","MDAMB231_1_1":"0.000120549","MDAMB231_1_2":"0.000131635","MDAMB231_1_3":"0.000119943","MDAMB231_2_1":"0.000124588","MDAMB231_2_2":"0.000119265","MDAMB231_2_3":"0.000119259","MDAMB231_3_1":"0.000162076","MDAMB231_3_2":"0.000166636","MDAMB231_3_3":"0.000169232","MDAMB231_4_1":"0.000118453","MDAMB231_4_2":"0.000117963","MDAMB231_4_3":"0.000113473","MDAMB231_5_1":"0.000134275","MDAMB231_5_2":"0.000132099","MDAMB231_5_3":"0.000140441","MDAMB231RR_1_1":"0.000178462","MDAMB231RR_1_2":"0.000239109","MDAMB231RR_1_3":"0.000262147","MDAMB231RR_2_1":"0.000250339","MDAMB231RR_2_2":"0.000228696","MDAMB231RR_2_3":"0.000244964","MDAMB231RR_3_1":"0.000219888","MDAMB231RR_3_2":"0.000222459","MDAMB231RR_3_3":"0.00019908","MDAMB231RR_4_1":"0.000204767","MDAMB231RR_4_2":"0.000190067","MDAMB231RR_4_3":"0.000200962","MDAMB231RR_5_1":"0.000161258","MDAMB231RR_5_2":"0.000154159","MDAMB231RR_5_3":"0.000161868","QC_1":"0.000158963","QC_2":"0.000149214","QC_3":"0.000158033","QC_4":"0.000152723","QC_5":"0.000171497","QC_6":"0.000156389"},{"Metabolite":"PC 18:1/22:5","MDAMB231_1_1":"0.000135921","MDAMB231_1_2":"0.000131758","MDAMB231_1_3":"0.000135123","MDAMB231_2_1":"0.000131836","MDAMB231_2_2":"0.000132132","MDAMB231_2_3":"0.00012478","MDAMB231_3_1":"0.000172846","MDAMB231_3_2":"0.000189868","MDAMB231_3_3":"0.000176027","MDAMB231_4_1":"0.000112351","MDAMB231_4_2":"0.00011167","MDAMB231_4_3":"0.000115527","MDAMB231_5_1":"0.000131301","MDAMB231_5_2":"0.000128769","MDAMB231_5_3":"0.000131059","MDAMB231RR_1_1":"0.000203554","MDAMB231RR_1_2":"0.000203908","MDAMB231RR_1_3":"0.000250721","MDAMB231RR_2_1":"0.000253783","MDAMB231RR_2_2":"0.000240928","MDAMB231RR_2_3":"0.000259213","MDAMB231RR_3_1":"0.000217209","MDAMB231RR_3_2":"0.000204478","MDAMB231RR_3_3":"0.000203939","MDAMB231RR_4_1":"0.000215344","MDAMB231RR_4_2":"0.000212597","MDAMB231RR_4_3":"0.000217205","MDAMB231RR_5_1":"0.000156041","MDAMB231RR_5_2":"0.000150933","MDAMB231RR_5_3":"0.000156819","QC_1":"0.000162114","QC_2":"0.000142771","QC_3":"0.000138377","QC_4":"0.000151884","QC_5":"0.000171895","QC_6":"0.000150992"},{"Metabolite":"PC 18:1/22:2","MDAMB231_1_1":"3.69479E-05","MDAMB231_1_2":"4.45399E-05","MDAMB231_1_3":"4.42872E-05","MDAMB231_2_1":"5.4664E-05","MDAMB231_2_2":"5.16131E-05","MDAMB231_2_3":"4.95444E-05","MDAMB231_3_1":"5.29189E-05","MDAMB231_3_2":"6.80662E-05","MDAMB231_3_3":"5.52647E-05","MDAMB231_4_1":"3.80941E-05","MDAMB231_4_2":"4.29384E-05","MDAMB231_4_3":"3.66376E-05","MDAMB231_5_1":"4.41218E-05","MDAMB231_5_2":"4.19546E-05","MDAMB231_5_3":"4.19611E-05","MDAMB231RR_1_1":"4.91625E-05","MDAMB231RR_1_2":"0.000130581","MDAMB231RR_1_3":"7.022E-05","MDAMB231RR_2_1":"5.84319E-05","MDAMB231RR_2_2":"4.87209E-05","MDAMB231RR_2_3":"5.32597E-05","MDAMB231RR_3_1":"6.07502E-05","MDAMB231RR_3_2":"6.73302E-05","MDAMB231RR_3_3":"5.53398E-05","MDAMB231RR_4_1":"5.31794E-05","MDAMB231RR_4_2":"4.90933E-05","MDAMB231RR_4_3":"4.59517E-05","MDAMB231RR_5_1":"3.85626E-05","MDAMB231RR_5_2":"3.68943E-05","MDAMB231RR_5_3":"3.52602E-05","QC_1":"5.23098E-05","QC_2":"4.05603E-05","QC_3":"4.6599E-05","QC_4":"5.56431E-05","QC_5":"5.8791E-05","QC_6":"5.86921E-05"},{"Metabolite":"PC 18:1/22:1","MDAMB231_1_1":"4.15223E-05","MDAMB231_1_2":"5.83901E-05","MDAMB231_1_3":"4.53138E-05","MDAMB231_2_1":"5.51109E-05","MDAMB231_2_2":"4.87271E-05","MDAMB231_2_3":"4.7875E-05","MDAMB231_3_1":"7.57565E-05","MDAMB231_3_2":"8.97657E-05","MDAMB231_3_3":"8.15617E-05","MDAMB231_4_1":"5.17412E-05","MDAMB231_4_2":"5.1113E-05","MDAMB231_4_3":"6.29658E-05","MDAMB231_5_1":"3.83885E-05","MDAMB231_5_2":"4.08039E-05","MDAMB231_5_3":"3.82171E-05","MDAMB231RR_1_1":"4.70354E-05","MDAMB231RR_1_2":"4.45533E-05","MDAMB231RR_1_3":"5.02755E-05","MDAMB231RR_2_1":"0.00011068","MDAMB231RR_2_2":"0.000111822","MDAMB231RR_2_3":"9.84992E-05","MDAMB231RR_3_1":"0.000113667","MDAMB231RR_3_2":"0.0001081","MDAMB231RR_3_3":"0.00010339","MDAMB231RR_4_1":"5.36222E-05","MDAMB231RR_4_2":"5.45144E-05","MDAMB231RR_4_3":"5.38325E-05","MDAMB231RR_5_1":"6.0009E-05","MDAMB231RR_5_2":"6.84067E-05","MDAMB231RR_5_3":"4.89894E-05","QC_1":"6.98622E-05","QC_2":"8.56535E-05","QC_3":"6.83616E-05","QC_4":"8.55671E-05","QC_5":"8.04983E-05","QC_6":"7.3743E-05"},{"Metabolite":"PC 18:1/22:0","MDAMB231_1_1":"2.34392E-05","MDAMB231_1_2":"3.30561E-05","MDAMB231_1_3":"2.42654E-05","MDAMB231_2_1":"3.29193E-05","MDAMB231_2_2":"3.01441E-05","MDAMB231_2_3":"2.99984E-05","MDAMB231_3_1":"3.89072E-05","MDAMB231_3_2":"5.10314E-05","MDAMB231_3_3":"4.4498E-05","MDAMB231_4_1":"2.79669E-05","MDAMB231_4_2":"2.96817E-05","MDAMB231_4_3":"3.09775E-05","MDAMB231_5_1":"1.98023E-05","MDAMB231_5_2":"2.15138E-05","MDAMB231_5_3":"1.9057E-05","MDAMB231RR_1_1":"3.91033E-05","MDAMB231RR_1_2":"6.46543E-06","MDAMB231RR_1_3":"4.16195E-05","MDAMB231RR_2_1":"7.04039E-05","MDAMB231RR_2_2":"6.40291E-05","MDAMB231RR_2_3":"6.53836E-05","MDAMB231RR_3_1":"6.36789E-05","MDAMB231RR_3_2":"6.53924E-05","MDAMB231RR_3_3":"5.63371E-05","MDAMB231RR_4_1":"3.63489E-05","MDAMB231RR_4_2":"3.11356E-05","MDAMB231RR_4_3":"3.36058E-05","MDAMB231RR_5_1":"3.03932E-05","MDAMB231RR_5_2":"2.92509E-05","MDAMB231RR_5_3":"2.13346E-05","QC_1":"3.89456E-05","QC_2":"4.93473E-05","QC_3":"3.87604E-05","QC_4":"4.78079E-05","QC_5":"4.623E-05","QC_6":"4.12486E-05"}],

"Metabolites":[{"Metabolite":"PC 14:0/16:0","Ion species":"[M + H]+","m/z":"706"},{"Metabolite":"PC 16:0/16:1","Ion species":"[M + H]+","m/z":"732"},{"Metabolite":"PC 16:0/16:0","Ion species":"[M + H]+","m/z":"734"},{"Metabolite":"PC 16:1/18:1","Ion species":"[M + H]+","m/z":"758"},{"Metabolite":"PC 16:0/18:1","Ion species":"[M + H]+","m/z":"760"},{"Metabolite":"PC 16:0/18:0","Ion species":"[M + H]+","m/z":"762"},{"Metabolite":"PC 16:0/20:4","Ion species":"[M + H]+","m/z":"782"},{"Metabolite":"PC 16:0/20:3","Ion species":"[M + H]+","m/z":"784"},{"Metabolite":"PC 18:1/18:1","Ion species":"[M + H]+","m/z":"786"},{"Metabolite":"PC 18:0/18:0","Ion species":"[M + H]+","m/z":"790"},{"Metabolite":"PC 18:1/20:4","Ion species":"[M + H]+","m/z":"808"},{"Metabolite":"PC 18:0/20:4","Ion species":"[M + H]+","m/z":"810"},{"Metabolite":"PC 18:0/20:3","Ion species":"[M + H]+","m/z":"812"},{"Metabolite":"PC 18:0/20:2","Ion species":"[M + H]+","m/z":"814"},{"Metabolite":"PC 18:0/20:1","Ion species":"[M + H]+","m/z":"816"},{"Metabolite":"PC 18:0/20:0","Ion species":"[M + H]+","m/z":"818"},{"Metabolite":"PC 18:1/22:6","Ion species":"[M + H]+","m/z":"832"},{"Metabolite":"PC 18:1/22:5","Ion species":"[M + H]+","m/z":"834"},{"Metabolite":"PC 18:1/22:2","Ion species":"[M + H]+","m/z":"840"},{"Metabolite":"PC 18:1/22:1","Ion species":"[M + H]+","m/z":"842"},{"Metabolite":"PC 18:1/22:0","Ion species":"[M + H]+","m/z":"844"},{"Metabolite":"plasmenyl PC 18:2/20:0","Ion species":"[M + Na]+","m/z":"820"},{"Metabolite":"PE 18:1/18:1","Ion species":"[M + H]+","m/z":"744"},{"Metabolite":"plasmenyl PE 16:0/20:4","Ion species":"[M + Na]+","m/z":"746"},{"Metabolite":"plasmenyl PE 16:0/22:6","Ion species":"[M + H]+","m/z":"748"},{"Metabolite":"plasmenyl PE 16:0/22:5","Ion species":"[M + Na]+","m/z":"772"},{"Metabolite":"plasmenyl PE 18:0/22:6","Ion species":"[M + H]+","m/z":"776"}]
}

}