{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000802","ANALYSIS_ID":"AN001274","VERSION":"1","CREATED_ON":"July 20, 2017, 3:07 pm"},

"PROJECT":{"PROJECT_TITLE":"Insights into myalgic encephalomyelitis/chronic fatigue syndrome (ME/CFS) phenotypes through comprehensive metabolomics","PROJECT_SUMMARY":"The pathogenesis of ME/CFS, a disease characterized by unexplained debilitating fatigue, cognitive dysfunction, sleep disturbances, orthostatic intolerance, fever, lymphadenopathy and irritable bowel syndrome (IBS), is poorly understood. There are no validated diagnostic tests or interventions to mitigate disease. Here we report association modeling, biomarker discovery, biochemical enrichment analysis and topological network visualization of plasma metabolomic, fecal bacterial metagenomic and clinical data from 50 ME/CFS patients and 50 healthy controls.","INSTITUTE":"Columbia University","DEPARTMENT":"Center for Infection and Immunity, Mailman School of Public Health","LAST_NAME":"Lipkin","FIRST_NAME":"Ian","ADDRESS":"722 West 168th Street, Room 1703a, New York, NY USA 10032","EMAIL":"wil2001@columbia.edu","PHONE":"212-342-9044"},

"STUDY":{"STUDY_TITLE":"Insights into myalgic encephalomyelitis/chronic fatigue syndrome (ME/CFS) phenotypes through comprehensive metabolomics (part III))","STUDY_TYPE":"Observational","STUDY_SUMMARY":"The pathogenesis of ME/CFS, a disease characterized by unexplained debilitating fatigue, cognitive dysfunction, sleep disturbances, orthostatic intolerance, fever, lymphadenopathy and irritable bowel syndrome (IBS), is poorly understood. There are no validated diagnostic tests or interventions to mitigate disease. Here we report association modeling, biomarker discovery, biochemical enrichment analysis and topological network visualization of plasma metabolomic, fecal bacterial metagenomic and clinical data from 50 ME/CFS patients and 50 healthy controls. Through targeted and untargeted metabolomics analyses we confirm earlier reports of specific alterations in plasma levels of choline, carnitine and complex lipid metabolism in ME/CFS. We also demonstrate that patients with ME/CFS and IBS have a unique metabolomic profile that includes increased plasma levels of ceramide, a waxy lipid implicated in suppression of electron transport, insulin and leptin resistance and apoptosis. Integration of fecal metagenomic and plasma metabolomic data resulted in a stronger predictive model of ME/CFS (cross-validated AUC=0.836) than either metagenomic (cross-validated AUC=0.745) or metabolomic (cross-validated AUC=0.820) analysis alone. Our findings may provide insights into the pathogenesis of ME/CFS and ME/CFS subtypes, and suggest pathways for the development of diagnostic and therapeutic strategies.","INSTITUTE":"University of California, Davis","DEPARTMENT":"Genome and Biomedical Sciences Facility","LABORATORY":"WCMC Metabolomics Core","LAST_NAME":"Fiehn","FIRST_NAME":"Oliver","ADDRESS":"1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis, CA 95616","EMAIL":"ofiehn@ucdavis.edu","PHONE":"(530) 754-8258","STUDY_COMMENTS":"Key: MECFS: 1 in this column indicates case, while 0 indicates control IBS: 1 in this column indicates the patient does have disease, 0 indicates free of IBS"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606"},
"SUBJECT_SAMPLE_FACTORS":[
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"Sample ID":"ESP-0007",
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"Additional sample data":{"BMI_DICH":"Underweight.Normal","height (in.)":"70","weight (lbs.)":"154","bmi":"22.09","MECFS":"1","IBS":"1"}
},
{
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"Factors":{"CaseStatus":"Case","SEX":"Female","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Overweight.Obese","height (in.)":"70","weight (lbs.)":"230","bmi":"33","MECFS":"1","IBS":"1"}
},
{
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"Factors":{"CaseStatus":"Case","SEX":"Male","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Overweight.Obese","height (in.)":"75","weight (lbs.)":"252","bmi":"31.49","MECFS":"1","IBS":"-"}
},
{
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"Factors":{"CaseStatus":"Case","SEX":"Female","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Overweight.Obese","height (in.)":"61","weight (lbs.)":"148","bmi":"27.96","MECFS":"1","IBS":"-"}
},
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"Factors":{"CaseStatus":"Control","SEX":"Female","AGE_DICH":"20_50"},
"Additional sample data":{"BMI_DICH":"Underweight.Normal","height (in.)":"68","weight (lbs.)":"140","bmi":"21.28","MECFS":"-","IBS":"-"}
},
{
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"Factors":{"CaseStatus":"Case","SEX":"Male","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Overweight.Obese","height (in.)":"76","weight (lbs.)":"206","bmi":"25.07","MECFS":"1","IBS":"-"}
},
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"Factors":{"CaseStatus":"Case","SEX":"Female","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Overweight.Obese","height (in.)":"64","weight (lbs.)":"175","bmi":"30.04","MECFS":"1","IBS":"1"}
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"Factors":{"CaseStatus":"Control","SEX":"Female","AGE_DICH":"20_50"},
"Additional sample data":{"BMI_DICH":"Overweight.Obese","height (in.)":"58","weight (lbs.)":"130","bmi":"27.17","MECFS":"-","IBS":"-"}
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{
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"Factors":{"CaseStatus":"Control","SEX":"Female","AGE_DICH":"20_50"},
"Additional sample data":{"BMI_DICH":"Overweight.Obese","height (in.)":"67","weight (lbs.)":"165.4","bmi":"25.9","MECFS":"-","IBS":"-"}
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"Factors":{"CaseStatus":"Control","SEX":"Male","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Underweight.Normal","height (in.)":"68","weight (lbs.)":"158","bmi":"24.02","MECFS":"-","IBS":"-"}
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"Factors":{"CaseStatus":"Control","SEX":"Male","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Underweight.Normal","height (in.)":"72","weight (lbs.)":"178","bmi":"24.14","MECFS":"-","IBS":"-"}
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"Additional sample data":{"BMI_DICH":"Overweight.Obese","height (in.)":"64","weight (lbs.)":"200","bmi":"34.33","MECFS":"1","IBS":"-"}
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{
"Subject ID":"40-ESP-0202_016",
"Sample ID":"ESP-0202",
"Factors":{"CaseStatus":"Control","SEX":"Female","AGE_DICH":"20_50"},
"Additional sample data":{"BMI_DICH":"Overweight.Obese","height (in.)":"62","weight (lbs.)":"140","bmi":"25.6","MECFS":"-","IBS":"-"}
},
{
"Subject ID":"41-ESP-0215_017",
"Sample ID":"ESP-0215",
"Factors":{"CaseStatus":"Case","SEX":"Female","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Overweight.Obese","height (in.)":"64","weight (lbs.)":"150","bmi":"25.74","MECFS":"1","IBS":"1"}
},
{
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"Sample ID":"ESP-0228",
"Factors":{"CaseStatus":"Case","SEX":"Female","AGE_DICH":"20_50"},
"Additional sample data":{"BMI_DICH":"Underweight.Normal","height (in.)":"64","weight (lbs.)":"124.6","bmi":"21.39","MECFS":"1","IBS":"1"}
},
{
"Subject ID":"43-ESP-0241_019",
"Sample ID":"ESP-0241",
"Factors":{"CaseStatus":"Case","SEX":"Female","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Overweight.Obese","height (in.)":"62.5","weight (lbs.)":"180","bmi":"32.39","MECFS":"1","IBS":"1"}
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{
"Subject ID":"44-ESP-0254_020",
"Sample ID":"ESP-0254",
"Factors":{"CaseStatus":"Control","SEX":"Female","AGE_DICH":"20_50"},
"Additional sample data":{"BMI_DICH":"Underweight.Normal","height (in.)":"64","weight (lbs.)":"118","bmi":"20.25","MECFS":"-","IBS":"-"}
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{
"Subject ID":"48-ESP-0267_021",
"Sample ID":"ESP-0267",
"Factors":{"CaseStatus":"Control","SEX":"Female","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Overweight.Obese","height (in.)":"63","weight (lbs.)":"156","bmi":"27.63","MECFS":"-","IBS":"-"}
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"Subject ID":"49-ESP-0280_022",
"Sample ID":"ESP-0280",
"Factors":{"CaseStatus":"Case","SEX":"Female","AGE_DICH":"20_50"},
"Additional sample data":{"BMI_DICH":"Overweight.Obese","height (in.)":"69","weight (lbs.)":"207","bmi":"30.57","MECFS":"1","IBS":"-"}
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{
"Subject ID":"50-ESP-0293_023",
"Sample ID":"ESP-0293",
"Factors":{"CaseStatus":"Control","SEX":"Female","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Overweight.Obese","height (in.)":"61","weight (lbs.)":"160","bmi":"30.23","MECFS":"-","IBS":"-"}
},
{
"Subject ID":"51-ESP-0306_024",
"Sample ID":"ESP-0306",
"Factors":{"CaseStatus":"Case","SEX":"Female","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Overweight.Obese","height (in.)":"67","weight (lbs.)":"230","bmi":"36.02","MECFS":"1","IBS":"-"}
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"Subject ID":"52-ESP-0319_025",
"Sample ID":"ESP-0319",
"Factors":{"CaseStatus":"Control","SEX":"Female","AGE_DICH":"20_50"},
"Additional sample data":{"BMI_DICH":"Underweight.Normal","height (in.)":"62","weight (lbs.)":"120","bmi":"21.95","MECFS":"-","IBS":"-"}
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{
"Subject ID":"53-ESP-0332_026",
"Sample ID":"ESP-0332",
"Factors":{"CaseStatus":"Case","SEX":"Female","AGE_DICH":"20_50"},
"Additional sample data":{"BMI_DICH":"Underweight.Normal","height (in.)":"68.5","weight (lbs.)":"140.5","bmi":"21.05","MECFS":"1","IBS":"-"}
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{
"Subject ID":"54-ESP-0345_027",
"Sample ID":"ESP-0345",
"Factors":{"CaseStatus":"Case","SEX":"Female","AGE_DICH":"20_50"},
"Additional sample data":{"BMI_DICH":"Underweight.Normal","height (in.)":"67","weight (lbs.)":"145","bmi":"22.71","MECFS":"1","IBS":"1"}
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{
"Subject ID":"55-ESP-0358_028",
"Sample ID":"ESP-0358",
"Factors":{"CaseStatus":"Control","SEX":"Female","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Underweight.Normal","height (in.)":"65","weight (lbs.)":"128.8","bmi":"21.43","MECFS":"-","IBS":"-"}
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{
"Subject ID":"56-ESP-0371_029",
"Sample ID":"ESP-0371",
"Factors":{"CaseStatus":"Control","SEX":"Female","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Overweight.Obese","height (in.)":"62","weight (lbs.)":"231","bmi":"42.25","MECFS":"-","IBS":"-"}
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{
"Subject ID":"57-ESP-0384_030",
"Sample ID":"ESP-0384",
"Factors":{"CaseStatus":"Control","SEX":"Female","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Overweight.Obese","height (in.)":"65","weight (lbs.)":"159","bmi":"26.46","MECFS":"-","IBS":"-"}
},
{
"Subject ID":"65-ESP-0397_031",
"Sample ID":"ESP-0397",
"Factors":{"CaseStatus":"Control","SEX":"Female","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Underweight.Normal","height (in.)":"71","weight (lbs.)":"149","bmi":"20.78","MECFS":"-","IBS":"-"}
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{
"Subject ID":"66-ESP-0410_032",
"Sample ID":"ESP-0410",
"Factors":{"CaseStatus":"Control","SEX":"Female","AGE_DICH":"20_50"},
"Additional sample data":{"BMI_DICH":"Overweight.Obese","height (in.)":"60","weight (lbs.)":"157.4","bmi":"30.74","MECFS":"-","IBS":"-"}
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{
"Subject ID":"67-ESP-0423_033",
"Sample ID":"ESP-0423",
"Factors":{"CaseStatus":"Case","SEX":"Female","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Overweight.Obese","height (in.)":"64","weight (lbs.)":"166.4","bmi":"28.56","MECFS":"1","IBS":"-"}
},
{
"Subject ID":"68-ESP-0436_034",
"Sample ID":"ESP-0436",
"Factors":{"CaseStatus":"Control","SEX":"Female","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Underweight.Normal","height (in.)":"63","weight (lbs.)":"122","bmi":"21.61","MECFS":"-","IBS":"-"}
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{
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"Sample ID":"ESP-0449",
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"Additional sample data":{"BMI_DICH":"Overweight.Obese","height (in.)":"63","weight (lbs.)":"170","bmi":"30.11","MECFS":"-","IBS":"-"}
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{
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"Factors":{"CaseStatus":"Case","SEX":"Male","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Overweight.Obese","height (in.)":"68","weight (lbs.)":"189","bmi":"28.73","MECFS":"1","IBS":"-"}
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"Additional sample data":{"BMI_DICH":"Underweight.Normal","height (in.)":"64","weight (lbs.)":"142","bmi":"24.37","MECFS":"-","IBS":"-"}
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"Factors":{"CaseStatus":"Control","SEX":"Female","AGE_DICH":"over50"},
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"Additional sample data":{"BMI_DICH":"Overweight.Obese","height (in.)":"64","weight (lbs.)":"150","bmi":"25.74","MECFS":"1","IBS":"-"}
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"Additional sample data":{"BMI_DICH":"Underweight.Normal","height (in.)":"61","weight (lbs.)":"120","bmi":"22.67","MECFS":"-","IBS":"-"}
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"Additional sample data":{"BMI_DICH":"Overweight.Obese","height (in.)":"72","weight (lbs.)":"194","bmi":"26.31","MECFS":"-","IBS":"-"}
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"Additional sample data":{"BMI_DICH":"Overweight.Obese","height (in.)":"61","weight (lbs.)":"137.8","bmi":"26.03","MECFS":"1","IBS":"-"}
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"Subject ID":"92-ESP-0670_052",
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"Factors":{"CaseStatus":"Control","SEX":"Female","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Overweight.Obese","height (in.)":"63","weight (lbs.)":"175.8","bmi":"31.14","MECFS":"-","IBS":"-"}
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{
"Subject ID":"93-ESP-0683_053",
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"Factors":{"CaseStatus":"Case","SEX":"Female","AGE_DICH":"20_50"},
"Additional sample data":{"BMI_DICH":"Underweight.Normal","height (in.)":"67","weight (lbs.)":"125","bmi":"19.58","MECFS":"1","IBS":"1"}
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"Additional sample data":{"BMI_DICH":"Overweight.Obese","height (in.)":"67","weight (lbs.)":"194.6","bmi":"30.48","MECFS":"1","IBS":"1"}
},
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"Additional sample data":{"BMI_DICH":"Underweight.Normal","height (in.)":"63","weight (lbs.)":"132","bmi":"23.38","MECFS":"1","IBS":"1"}
},
{
"Subject ID":"96-ESP-0722_056",
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"Factors":{"CaseStatus":"Control","SEX":"Female","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Overweight.Obese","height (in.)":"66","weight (lbs.)":"205","bmi":"33.08","MECFS":"-","IBS":"-"}
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"Sample ID":"ESP-0735",
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"Additional sample data":{"BMI_DICH":"Underweight.Normal","height (in.)":"71","weight (lbs.)":"175","bmi":"24.4","MECFS":"-","IBS":"-"}
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{
"Subject ID":"98-ESP-0748_058",
"Sample ID":"ESP-0748",
"Factors":{"CaseStatus":"Case","SEX":"Female","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Underweight.Normal","height (in.)":"65","weight (lbs.)":"130","bmi":"21.63","MECFS":"1","IBS":"1"}
},
{
"Subject ID":"99-ESP-0761_059",
"Sample ID":"ESP-0761",
"Factors":{"CaseStatus":"Case","SEX":"Female","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Underweight.Normal","height (in.)":"58.8","weight (lbs.)":"115","bmi":"23.38","MECFS":"1","IBS":"-"}
},
{
"Subject ID":"100-ESP-0774_060",
"Sample ID":"ESP-0774",
"Factors":{"CaseStatus":"Control","SEX":"Female","AGE_DICH":"20_50"},
"Additional sample data":{"BMI_DICH":"Underweight.Normal","height (in.)":"66","weight (lbs.)":"138","bmi":"22.27","MECFS":"-","IBS":"-"}
},
{
"Subject ID":"107-ESP-0787_061",
"Sample ID":"ESP-0787",
"Factors":{"CaseStatus":"Control","SEX":"Female","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Overweight.Obese","height (in.)":"64","weight (lbs.)":"158","bmi":"27.12","MECFS":"-","IBS":"-"}
},
{
"Subject ID":"108-ESP-0800_062",
"Sample ID":"ESP-0800",
"Factors":{"CaseStatus":"Case","SEX":"Female","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Underweight.Normal","height (in.)":"66","weight (lbs.)":"138","bmi":"22.27","MECFS":"1","IBS":"-"}
},
{
"Subject ID":"109-ESP-0813_063",
"Sample ID":"ESP-0813",
"Factors":{"CaseStatus":"Case","SEX":"Male","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Overweight.Obese","height (in.)":"70","weight (lbs.)":"185","bmi":"26.54","MECFS":"1","IBS":"-"}
},
{
"Subject ID":"110-ESP-0826_064",
"Sample ID":"ESP-0826",
"Factors":{"CaseStatus":"Case","SEX":"Male","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Overweight.Obese","height (in.)":"67","weight (lbs.)":"195","bmi":"30.54","MECFS":"1","IBS":"1"}
},
{
"Subject ID":"111-ESP-0839_065",
"Sample ID":"ESP-0839",
"Factors":{"CaseStatus":"Control","SEX":"Female","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Underweight.Normal","height (in.)":"72","weight (lbs.)":"179","bmi":"24.27","MECFS":"-","IBS":"-"}
},
{
"Subject ID":"112-ESP-0852_066",
"Sample ID":"ESP-0852",
"Factors":{"CaseStatus":"Control","SEX":"Female","AGE_DICH":"20_50"},
"Additional sample data":{"BMI_DICH":"Overweight.Obese","height (in.)":"68","weight (lbs.)":"217","bmi":"32.99","MECFS":"-","IBS":"-"}
},
{
"Subject ID":"113-ESP-0865_067",
"Sample ID":"ESP-0865",
"Factors":{"CaseStatus":"Case","SEX":"Female","AGE_DICH":"20_50"},
"Additional sample data":{"BMI_DICH":"Underweight.Normal","height (in.)":"65","weight (lbs.)":"124","bmi":"20.63","MECFS":"1","IBS":"-"}
},
{
"Subject ID":"114-ESP-0878_068",
"Sample ID":"ESP-0878",
"Factors":{"CaseStatus":"Case","SEX":"Female","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Overweight.Obese","height (in.)":"67","weight (lbs.)":"192.2","bmi":"30.1","MECFS":"1","IBS":"1"}
},
{
"Subject ID":"115-ESP-0891_069",
"Sample ID":"ESP-0891",
"Factors":{"CaseStatus":"Case","SEX":"Female","AGE_DICH":"20_50"},
"Additional sample data":{"BMI_DICH":"Overweight.Obese","height (in.)":"63.5","weight (lbs.)":"219","bmi":"38.18","MECFS":"1","IBS":"-"}
},
{
"Subject ID":"116-ESP-0904_070",
"Sample ID":"ESP-0904",
"Factors":{"CaseStatus":"Case","SEX":"Male","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Underweight.Normal","height (in.)":"68","weight (lbs.)":"164","bmi":"24.93","MECFS":"1","IBS":"-"}
},
{
"Subject ID":"120-ESP-0917_071",
"Sample ID":"ESP-0917",
"Factors":{"CaseStatus":"Control","SEX":"Female","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Overweight.Obese","height (in.)":"65","weight (lbs.)":"178","bmi":"29.62","MECFS":"-","IBS":"-"}
},
{
"Subject ID":"121-ESP-0930_072",
"Sample ID":"ESP-0930",
"Factors":{"CaseStatus":"Control","SEX":"Female","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Underweight.Normal","height (in.)":"66","weight (lbs.)":"140","bmi":"22.59","MECFS":"-","IBS":"-"}
},
{
"Subject ID":"122-ESP-0943_073",
"Sample ID":"ESP-0943",
"Factors":{"CaseStatus":"Case","SEX":"Female","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Underweight.Normal","height (in.)":"68","weight (lbs.)":"150","bmi":"22.8","MECFS":"1","IBS":"1"}
},
{
"Subject ID":"123-ESP-0956_074",
"Sample ID":"ESP-0956",
"Factors":{"CaseStatus":"Case","SEX":"Female","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Overweight.Obese","height (in.)":"61","weight (lbs.)":"146","bmi":"27.58","MECFS":"1","IBS":"-"}
},
{
"Subject ID":"124-ESP-0969_075",
"Sample ID":"ESP-0969",
"Factors":{"CaseStatus":"Control","SEX":"Female","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Underweight.Normal","height (in.)":"62","weight (lbs.)":"136","bmi":"24.87","MECFS":"-","IBS":"-"}
},
{
"Subject ID":"125-ESP-0982_076",
"Sample ID":"ESP-0982",
"Factors":{"CaseStatus":"Case","SEX":"Female","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Underweight.Normal","height (in.)":"66","weight (lbs.)":"154","bmi":"24.85","MECFS":"1","IBS":"-"}
},
{
"Subject ID":"126-ESP-0995_077",
"Sample ID":"ESP-0995",
"Factors":{"CaseStatus":"Case","SEX":"Female","AGE_DICH":"20_50"},
"Additional sample data":{"BMI_DICH":"Underweight.Normal","height (in.)":"67.5","weight (lbs.)":"140","bmi":"21.6","MECFS":"1","IBS":"1"}
},
{
"Subject ID":"127-ESP-1008_078",
"Sample ID":"ESP-1008",
"Factors":{"CaseStatus":"Control","SEX":"Female","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Overweight.Obese","height (in.)":"60","weight (lbs.)":"140","bmi":"27.34","MECFS":"-","IBS":"-"}
},
{
"Subject ID":"128-ESP-1021_079",
"Sample ID":"ESP-1021",
"Factors":{"CaseStatus":"Control","SEX":"Female","AGE_DICH":"20_50"},
"Additional sample data":{"BMI_DICH":"Underweight.Normal","height (in.)":"64","weight (lbs.)":"135","bmi":"23.17","MECFS":"-","IBS":"-"}
},
{
"Subject ID":"129-ESP-1034_080",
"Sample ID":"ESP-1034",
"Factors":{"CaseStatus":"Case","SEX":"Female","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Overweight.Obese","height (in.)":"64","weight (lbs.)":"218","bmi":"37.42","MECFS":"1","IBS":"1"}
},
{
"Subject ID":"133-ESP-1047_081",
"Sample ID":"ESP-1047",
"Factors":{"CaseStatus":"Case","SEX":"Female","AGE_DICH":"20_50"},
"Additional sample data":{"BMI_DICH":"Underweight.Normal","height (in.)":"62","weight (lbs.)":"115","bmi":"21.03","MECFS":"1","IBS":"1"}
},
{
"Subject ID":"134-ESP-1060_082",
"Sample ID":"ESP-1060",
"Factors":{"CaseStatus":"Control","SEX":"Female","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Underweight.Normal","height (in.)":"64","weight (lbs.)":"130","bmi":"22.31","MECFS":"-","IBS":"-"}
},
{
"Subject ID":"135-ESP-1073_083",
"Sample ID":"ESP-1073",
"Factors":{"CaseStatus":"Control","SEX":"Male","AGE_DICH":"20_50"},
"Additional sample data":{"BMI_DICH":"Overweight.Obese","height (in.)":"65","weight (lbs.)":"180","bmi":"29.95","MECFS":"-","IBS":"-"}
},
{
"Subject ID":"136-ESP-1086_084",
"Sample ID":"ESP-1086",
"Factors":{"CaseStatus":"Control","SEX":"Female","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Underweight.Normal","height (in.)":"68","weight (lbs.)":"143","bmi":"21.74","MECFS":"-","IBS":"-"}
},
{
"Subject ID":"137-ESP-1099_085",
"Sample ID":"ESP-1099",
"Factors":{"CaseStatus":"Control","SEX":"Female","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Underweight.Normal","height (in.)":"61","weight (lbs.)":"120","bmi":"22.67","MECFS":"-","IBS":"-"}
},
{
"Subject ID":"138-ESP-1112_086",
"Sample ID":"ESP-1112",
"Factors":{"CaseStatus":"Control","SEX":"Female","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Overweight.Obese","height (in.)":"64","weight (lbs.)":"149","bmi":"25.57","MECFS":"-","IBS":"-"}
},
{
"Subject ID":"139-ESP-1125_087",
"Sample ID":"ESP-1125",
"Factors":{"CaseStatus":"Case","SEX":"Female","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Overweight.Obese","height (in.)":"69","weight (lbs.)":"234","bmi":"34.55","MECFS":"1","IBS":"1"}
},
{
"Subject ID":"140-ESP-1138_088",
"Sample ID":"ESP-1138",
"Factors":{"CaseStatus":"Case","SEX":"Female","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Overweight.Obese","height (in.)":"70","weight (lbs.)":"208","bmi":"29.84","MECFS":"1","IBS":"-"}
},
{
"Subject ID":"159-ESP-1151_089",
"Sample ID":"ESP-1151",
"Factors":{"CaseStatus":"Case","SEX":"Female","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Underweight.Normal","height (in.)":"65.5","weight (lbs.)":"150.2","bmi":"24.61","MECFS":"1","IBS":"-"}
},
{
"Subject ID":"160-ESP-1164_090",
"Sample ID":"ESP-1164",
"Factors":{"CaseStatus":"Case","SEX":"Female","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Overweight.Obese","height (in.)":"65","weight (lbs.)":"177","bmi":"29.45","MECFS":"1","IBS":"-"}
},
{
"Subject ID":"161-ESP-1177_091",
"Sample ID":"ESP-1177",
"Factors":{"CaseStatus":"Control","SEX":"Female","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Overweight.Obese","height (in.)":"63","weight (lbs.)":"162.6","bmi":"28.8","MECFS":"-","IBS":"-"}
},
{
"Subject ID":"162-ESP-1190_092",
"Sample ID":"ESP-1190",
"Factors":{"CaseStatus":"Control","SEX":"Female","AGE_DICH":"20_50"},
"Additional sample data":{"BMI_DICH":"Underweight.Normal","height (in.)":"63","weight (lbs.)":"130","bmi":"23.03","MECFS":"-","IBS":"-"}
},
{
"Subject ID":"163-ESP-1203_093",
"Sample ID":"ESP-1203",
"Factors":{"CaseStatus":"Case","SEX":"Male","AGE_DICH":"20_50"},
"Additional sample data":{"BMI_DICH":"Overweight.Obese","height (in.)":"71","weight (lbs.)":"215","bmi":"29.98","MECFS":"1","IBS":"-"}
},
{
"Subject ID":"164-ESP-1216_094",
"Sample ID":"ESP-1216",
"Factors":{"CaseStatus":"Control","SEX":"Male","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Underweight.Normal","height (in.)":"70","weight (lbs.)":"172","bmi":"24.68","MECFS":"-","IBS":"-"}
},
{
"Subject ID":"165-ESP-1229_095",
"Sample ID":"ESP-1229",
"Factors":{"CaseStatus":"Control","SEX":"Female","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Underweight.Normal","height (in.)":"67","weight (lbs.)":"139","bmi":"21.77","MECFS":"-","IBS":"-"}
},
{
"Subject ID":"170-ESP-1255_096",
"Sample ID":"ESP-1255",
"Factors":{"CaseStatus":"Case","SEX":"Male","AGE_DICH":"over50"},
"Additional sample data":{"BMI_DICH":"Underweight.Normal","height (in.)":"70","weight (lbs.)":"168","bmi":"24.1","MECFS":"1","IBS":"-"}
},
{
"Subject ID":"171-ESP-1268_097",
"Sample ID":"ESP-1268",
"Factors":{"CaseStatus":"Control","SEX":"Female","AGE_DICH":"20_50"},
"Additional sample data":{"BMI_DICH":"Overweight.Obese","height (in.)":"66.6","weight (lbs.)":"170","bmi":"26.94","MECFS":"-","IBS":"-"}
},
{
"Subject ID":"172-ESP-1281_098",
"Sample ID":"ESP-1281",
"Factors":{"CaseStatus":"Control","SEX":"Male","AGE_DICH":"20_50"},
"Additional sample data":{"BMI_DICH":"Overweight.Obese","height (in.)":"68","weight (lbs.)":"206","bmi":"31.32","MECFS":"-","IBS":"-"}
},
{
"Subject ID":"173-ESP-1294_099",
"Sample ID":"ESP-1294",
"Factors":{"CaseStatus":"Control","SEX":"Female","AGE_DICH":"20_50"},
"Additional sample data":{"BMI_DICH":"Underweight.Normal","height (in.)":"66","weight (lbs.)":"120","bmi":"19.37","MECFS":"-","IBS":"-"}
},
{
"Subject ID":"174-ESP-1307_100",
"Sample ID":"ESP-1307",
"Factors":{"CaseStatus":"Control","SEX":"Male","AGE_DICH":"20_50"},
"Additional sample data":{"BMI_DICH":"Underweight.Normal","height (in.)":"76","weight (lbs.)":"185","bmi":"22.52","MECFS":"-","IBS":"-"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Subjects included 50 cases and 50 controls from the Chronic Fatigue Initiative (CFI) Cohort (28) recruited at 4 sites across the US who met the 1994 CDC Fukuda and/or Canadian consensus criteria for ME/CFS.","SAMPLE_TYPE":"Blood","BLOOD_SERUM_OR_PLASMA":"Plasma"},

"TREATMENT":{"TREATMENT_SUMMARY":"Subjects included 50 cases and 50 controls from the Chronic Fatigue Initiative (CFI) Cohort (28) recruited at 4 sites across the US who met the 1994 CDC Fukuda and/or Canadian consensus criteria for ME/CFS."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"1.Thaw each 20 μL plasma aliquot at room temperature (see Aliquoting TEDDY samples SOP). Once thawed (~10min) place liquid plasma samples on ice. 2. Add 225 μL cold “MeOH with QC mix” (see SOP “QC mix for LC-MS lipid analysis”). Keep MeOH on ice during extraction 3. Vortex each sample for 10s, keeping the rest on ice during all the extraction. 4. Add 750 μL of cold MTBE with 22:1 CE, keep MTBE on ice during extraction 5. Vortex for 10s 6. Shake for 6min at 4°C in the orbital mixer. 7. Add 188 μL room temperature LC/MS grade water. 8. Vortex for 20 s 9. Centrifuge for 2 min @ 14,000 rcf (12300 rpm) 10. Remove supernatant, splitting into two aliquots of 350 μL, keeping one at –20°C for backup 11. Dry samples to complete dryness in the speed vacuum concentration system","SAMPLEPREP_PROTOCOL_FILENAME":"SP_SOP_Extraction_of_plasma.pdf"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"Waters Acquity","COLUMN_NAME":"Waters Acquity BEH C18 (150 x 2.1mm, 1.7um)","FLOW_GRADIENT":"0 min 25% (B), 1 min 40% (B), 1-2.5 min 42% (B), 2.5-4.5 50% (B), 4.5-10.5 65% (B), 10.5-12.5 75% (B), 12.5-14 85% (B), 14-14.5 95% (B), 14.5-15 25% (B), 15-16 25% (B)","FLOW_RATE":"0.25 uL","COLUMN_TEMPERATURE":"60 °C","SOLVENT_A":"0.1% acetic acid","SOLVENT_B":"90% ACN / 10% IPA","SAMPLE_INJECTION":"5 µL","ANALYTICAL_TIME":"16 min","WASHING_BUFFER":"Ethyl Acetate","WEAK_WASH_SOLVENT_NAME":"20% methanol, 10% isopropanol","WEAK_WASH_VOLUME":"600 µL","STRONG_WASH_SOLVENT_NAME":"50:50 Acetonitrile:Methanol","STRONG_WASH_VOLUME":"600 µL","SAMPLE_LOOP_SIZE":"17 µL","RANDOMIZATION_ORDER":"Excel generated"},

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

"MS":{"MS_COMMENTS":"-","INSTRUMENT_NAME":"ABI Sciex API 4000 QTrap","INSTRUMENT_TYPE":"Triple quadrupole","MS_TYPE":"ESI","ION_MODE":"NEGATIVE"},

"MS_METABOLITE_DATA":{
"Units":"Concentration (nM)",

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Key":"MDIUMSLCYIJBQC-MVFSOIOZSA-N","PubChem":"9858729","full name":"9,12,13-trihydroxyoctadec-10-enoic acid","MRM":"329.2 / 211.2","[M] neutral acc mass":"330.241","[M-H]- resp [M+H]+ acc mass":"329.2337234","formula":"C18H34O5"},{"Metabolite":"Lipoxin A4","Ret.Time":"5.48","class":"fatty acid triol","InChI Key":"IXAQOQZEOGMIQS-SSQFXEBMSA-N","PubChem":"5280914","full name":"5,6,15-trihydroxyeicosa-7,9,11,13-tetraenoic acid","MRM":"351.3 / 217.2","[M] neutral acc mass":"352.225","[M-H]- resp [M+H]+ acc mass":"351.2177234","formula":"C20H32O5"},{"Metabolite":"Resolvin D1","Ret.Time":"5.37","class":"fatty acid triol","InChI Key":"OIWTWACQMDFHJG-CCFUIAGSSA-N","PubChem":"44251266","full name":"Resolvin D1","MRM":"375.3 / 121.1","[M] neutral acc mass":"376.225","[M-H]- resp [M+H]+ acc mass":"375.2177234","formula":"C22H32O5"},{"Metabolite":"9,10-e-DiHO","Ret.Time":"9.39","class":"fatty acid diol","InChI Key":"VACHUYIREGFMSP-SJORKVTESA-N","PubChem":"441460","full name":"9S,10R-dihydroxy-stearic acid","MRM":"315.2 / 297.2","[M] neutral acc mass":"316.261","[M-H]- resp [M+H]+ acc mass":"315.2537234","formula":"C18H36O4"},{"Metabolite":"12_13-DiHOME","Ret.Time":"8.03","class":"fatty acid diol","InChI Key":"CQSLTKIXAJTQGA-FLIBITNWSA-N","PubChem":"10236635","full name":"12,13-dihydroxyoctadec-9-enoic acid","MRM":"313.3 / 183.2","[M] neutral acc mass":"314.246","[M-H]- resp [M+H]+ acc mass":"313.2387234","formula":"C18H34O4"},{"Metabolite":"9,10-DiHOME","Ret.Time":"8.44","class":"fatty acid diol","InChI Key":"XEBKSQSGNGRGDW-YFHOEESVSA-N","PubChem":"9966640","full name":"9,10-dihydroxyoctadec-12-enoic acid","MRM":"313.3 / 201.2","[M] neutral acc mass":"314.246","[M-H]- resp [M+H]+ acc mass":"313.2387234","formula":"C18H34O4"},{"Metabolite":"15,16-DiHODE","Ret.Time":"6.96","class":"fatty acid diol","InChI Key":"LKLLJYJTYPVCID-OHPMOLHNSA-N","PubChem":"16061068","full name":"15,16-dihydroxyoctadeca-9,12-dienoic acid","MRM":"311.2 / 235.2","[M] neutral acc mass":"312.23","[M-H]- resp [M+H]+ acc mass":"311.2227234","formula":"C18H32O4"},{"Metabolite":"12,13-DiHODE","Ret.Time":"7.04","class":"fatty acid diol","InChI Key":"RGRKFKRAFZJQMS-OOHFSOINSA-N","PubChem":"16061067","full name":"12,13-dihydroxyoctadeca-9,15-dienoic acid","MRM":"311.2 / 183.2","[M] neutral acc mass":"312.23","[M-H]- resp [M+H]+ acc mass":"311.2227234","formula":"C18H32O4"},{"Metabolite":"9,10-DiHODE","Ret.Time":"7.08","class":"fatty acid diol","InChI Key":"QRHSEDZBZMZPOA-ZJSQCTGTSA-N","PubChem":"16061066","full name":"9,10-dihydroxyoctadeca-12,15-dienoic acid","MRM":"311.2 / 201.2","[M] neutral acc mass":"312.23","[M-H]- resp [M+H]+ acc mass":"311.2227234","formula":"C18H32O4"},{"Metabolite":"14,15-DiHETrE","Ret.Time":"8.68","class":"fatty acid diol","InChI Key":"SYAWGTIVOGUZMM-ILYOTBPNSA-N","PubChem":"5283147","full name":"14,15-dihydroxyeicosa-5,8,11-trienoic acid","MRM":"337.3 / 207.2","[M] neutral acc mass":"338.246","[M-H]- resp [M+H]+ acc mass":"337.2387234","formula":"C20H34O4"},{"Metabolite":"11,12-DiHETrE","Ret.Time":"9.24","class":"fatty acid diol","InChI Key":"LRPPQRCHCPFBPE-KROJNAHFSA-N","PubChem":"5283146","full name":"11,12-Dihydroxyicosa-5,8,14-trienoic acid","MRM":"337.3 / 167.1","[M] neutral acc mass":"338.246","[M-H]- resp [M+H]+ acc mass":"337.2387234","formula":"C20H34O4"},{"Metabolite":"8,9-DiHETrE","Ret.Time":"9.78","class":"fatty acid diol","InChI Key":"DCJBINATHQHPKO-TYAUOURKSA-N","PubChem":"5283144","full name":"8,9-dihydroxyeicosa-5,11,14-trienoic acid","MRM":"337.3 / 127.1","[M] neutral acc mass":"338.246","[M-H]- resp [M+H]+ acc mass":"337.2387234","formula":"C20H34O4"},{"Metabolite":"5,6-DiHETrE","Ret.Time":"10.56","class":"fatty acid diol","InChI Key":"GFNYAPAJUNPMGH-QNEBEIHSSA-N","PubChem":"5283142","full name":"5,6-dihydroxyeicosa-8,11,14-trienoic acid","MRM":"337.3 / 145.1","[M] neutral acc mass":"338.246","[M-H]- resp [M+H]+ acc mass":"337.2387234","formula":"C20H34O4"},{"Metabolite":"17,18-DiHETE","Ret.Time":"7.34","class":"fatty acid diol","InChI Key":"XYDVGNAQQFWZEF-JPURVOHMSA-N","PubChem":"16061120","full name":"17,18-dihydroxyeicosa-5,8,11,14-tetraenoic acid","MRM":"335.3 / 247.2","[M] neutral acc mass":"336.23","[M-H]- resp [M+H]+ acc mass":"335.2227234","formula":"C20H32O4"},{"Metabolite":"14,15-DiHETE","Ret.Time":"7.67","class":"fatty acid diol","InChI Key":"BLWCDFIELVFRJY-QXBXTPPVSA-N","PubChem":"16061119","full name":"14,15-dihydroxyeicosa-5,8,11,17-tetraenoic acid","MRM":"335.3 / 207.2","[M] neutral acc mass":"336.23","[M-H]- resp [M+H]+ acc mass":"335.2227234","formula":"C20H32O4"},{"Metabolite":"19,20-DiHDPE","Ret.Time":"8.66","class":"fatty acid diol","InChI Key":"FFXKPSNQCPNORO-MBYQGORISA-N","PubChem":"16061148","full name":"19,20-dihydroxydocosa-4,7,10,13,16-pentaenoic acid","MRM":"361.3 / 273.2","[M] neutral acc mass":"362.246","[M-H]- resp [M+H]+ acc mass":"361.2387234","formula":"C22H34O4"},{"Metabolite":"8,15-DiHETE","Ret.Time":"7.06","class":"fatty acid diol","InChI Key":"NNPWRKSGORGTIM-RCDCWWQHSA-N","PubChem":"53480358","full name":"8,15-dihydroxyeicosa-5,9,11,13-tetraenoic acid","MRM":"335.3 / 235.2","[M] neutral acc mass":"336.23","[M-H]- resp [M+H]+ acc mass":"335.2227234","formula":"C20H32O4"},{"Metabolite":"5S,15R-diHETE","Ret.Time":"7.4","class":"fatty acid diol","InChI Key":"UXGXCGPWGSUMNI-BVHTXILBSA-N","PubChem":"5283158","full name":"5,15-dihydroxyeicosa-6,8,11,13-tetraenoic acid","MRM":"335.3 / 173.1","[M] neutral acc mass":"336.23","[M-H]- resp [M+H]+ acc mass":"335.2227234","formula":"C20H32O4"},{"Metabolite":"6-trans-LTB4","Ret.Time":"7.53","class":"fatty acid diol","InChI Key":"VNYSSYRCGWBHLG-UKNWISKWSA-N","PubChem":"5283128","full name":"6-trans-Leukotriene B4","MRM":"335.3 / 195.2","[M] neutral acc mass":"336.23","[M-H]- resp [M+H]+ acc mass":"335.2227234","formula":"C20H32O4"},{"Metabolite":"LTB4","Ret.Time":"7.78","class":"fatty acid diol","InChI Key":"VNYSSYRCGWBHLG-AMOLWHMGSA-N","PubChem":"5280492","full name":"Leukotriene B4","MRM":"335.3 / 195.2","[M] neutral acc mass":"370.236","[M-H]- resp [M+H]+ acc mass":"369.2287234","formula":"C20H34O6"},{"Metabolite":"LTB5","Ret.Time":"6.52","class":"fatty acid diol","InChI Key":"BISQPGCQOHLHQK-HDNPQISLSA-N","PubChem":"5283125","full name":"Leukotriene B5","MRM":"333.3 / 195.2","[M] neutral acc mass":"334.214","[M-H]- resp [M+H]+ acc mass":"333.2067234","formula":"C20H30O4"},{"Metabolite":"13S-HODE","Ret.Time":"10.89","class":"fatty acid alcohol","InChI Key":"HNICUWMFWZBIFP-IRQZEAMPSA-N","PubChem":"6443013","full name":"13-Hydroxyoctadecadienoic acid","MRM":"295.2 / 195.2","[M] neutral acc mass":"296.235","[M-H]- resp [M+H]+ acc mass":"295.2277234","formula":"C18H32O3"},{"Metabolite":"9-HODE","Ret.Time":"11.08","class":"fatty acid alcohol","InChI Key":"NPDSHTNEKLQQIJ-ZJHFMPGASA-N","PubChem":"5282944","full name":"9-Hydroxylinoleic acid","MRM":"295.2 / 171.1","[M] neutral acc mass":"296.235","[M-H]- resp [M+H]+ acc mass":"295.2277234","formula":"C18H32O3"},{"Metabolite":"13-HOTE","Ret.Time":"9.62","class":"fatty acid alcohol","InChI Key":"KLLGGGQNRTVBSU-JDTPQGGVSA-N","PubChem":"10469728","full name":"13-hydroxyoctadeca-9,11,15-trienoic acid","MRM":"293.2 / 195.2","[M] neutral acc mass":"294.219","[M-H]- resp [M+H]+ acc mass":"293.2117234","formula":"C18H30O3"},{"Metabolite":"9-HOTE","Ret.Time":"9.5","class":"fatty acid alcohol","InChI Key":"YUPHIKSLGBATJK-OBKPXJAFSA-N","PubChem":"53480359","full name":"9-hydroxyoctadeca-10,12,15-trienoic acid","MRM":"293.2 / 171.1","[M] neutral acc mass":"294.219","[M-H]- resp [M+H]+ acc mass":"293.2117234","formula":"C18H30O3"},{"Metabolite":"20-HETE","Ret.Time":"10.05","class":"fatty acid alcohol","InChI Key":"NNDIXBJHNLFJJP-DTLRTWKJSA-N","PubChem":"123803","full name":"20-Hydroxyarachidonic acid","MRM":"319.2 / 275.2","[M] neutral acc mass":"320.235","[M-H]- resp [M+H]+ acc mass":"319.2277234","formula":"C20H32O3"},{"Metabolite":"15-HETE","Ret.Time":"11.27","class":"fatty acid alcohol","InChI Key":"JSFATNQSLKRBCI-VAEKSGALSA-N","PubChem":"5280724","full name":"15-hydroxyeicosa-5,8,11,13-tetraenoic acid","MRM":"319.2 / 219.2","[M] neutral acc mass":"320.235","[M-H]- resp [M+H]+ acc mass":"319.2277234","formula":"C20H32O3"},{"Metabolite":"12S-HETE","Ret.Time":"11.96","class":"fatty acid alcohol","InChI Key":"ZNHVWPKMFKADKW-LQWMCKPYSA-N","PubChem":"5283155","full name":"12-Hydroxy-5,8,10,14-eicosatetraenoic acid","MRM":"319.2 / 179.1","[M] neutral acc mass":"320.235","[M-H]- resp [M+H]+ acc mass":"319.2277234","formula":"C20H32O3"},{"Metabolite":"8S-HETE","Ret.Time":"12.1","class":"fatty acid alcohol","InChI Key":"NLUNAYAEIJYXRB-VYOQERLCSA-N","PubChem":"5283154","full name":"8-hydroxyeicosa-5,9,11,14-tetraenoic acid","MRM":"319.2 / 155.1","[M] neutral acc mass":"320.235","[M-H]- resp [M+H]+ acc mass":"319.2277234","formula":"C20H32O3"},{"Metabolite":"11-HETE","Ret.Time":"11.71","class":"fatty acid alcohol","InChI Key":"GCZRCCHPLVMMJE-RSPKXIRXSA-N","PubChem":"5312981","full name":"11-Hydroxy-arachidonic acid","MRM":"319.2 / 167.1","[M] neutral acc mass":"320.235","[M-H]- resp [M+H]+ acc mass":"319.2277234","formula":"C20H32O3"},{"Metabolite":"9-HETE","Ret.Time":"12.31","class":"fatty acid alcohol","InChI Key":"KATOYYZUTNAWSA-OIZRIKEUSA-N","PubChem":"14123398","full name":"9-hydroxyeicosa-5,7,11,14-tetraenoic acid","MRM":"319.2 / 167.1","[M] neutral acc mass":"320.235","[M-H]- resp [M+H]+ acc mass":"319.2277234","formula":"C20H32O3"},{"Metabolite":"5-HETE","Ret.Time":"12.68","class":"fatty acid alcohol","InChI Key":"KGIJOOYOSFUGPC-JGKLHWIESA-N","PubChem":"5280733","full name":"5-Hydroxy-6,8,11,14-eicosatetraenoic acid","MRM":"319.2 / 115.1","[M] neutral acc mass":"320.235","[M-H]- resp [M+H]+ acc mass":"319.2277234","formula":"C20H32O3"},{"Metabolite":"15-HEPE","Ret.Time":"10.04","class":"fatty acid alcohol","InChI Key":"WLKCSMCLEKGITB-XWJJKCKWSA-N","PubChem":"16061131","full name":"15-hydroxyeicosa-5,8,11,13,17-pentaenoic acid","MRM":"317.2 / 219.2","[M] neutral acc mass":"318.219","[M-H]- resp [M+H]+ acc mass":"317.2117234","formula":"C20H30O3"},{"Metabolite":"12S-HEPE","Ret.Time":"10.4","class":"fatty acid alcohol","InChI Key":"MCRJLMXYVFDXLS-UOLHMMFFSA-N","PubChem":"5283191","full name":"12-Hydroxy-5,8,10,14,17-eicosapentaenoic acid","MRM":"317.2 / 179.1","[M] neutral acc mass":"318.219","[M-H]- resp [M+H]+ acc mass":"317.2117234","formula":"C20H30O3"},{"Metabolite":"9-HEPE","Ret.Time":"10.61","class":"fatty acid alcohol","InChI Key":"OXOPDAZWPWFJEW-IMCWFPBLSA-N","PubChem":"16061129","full name":"9-Hydroxy-5,7,11,14,17-icosapentaenoic acid","MRM":"317.2 / 167.2","[M] neutral acc mass":"318.219","[M-H]- resp [M+H]+ acc mass":"317.2117234","formula":"C20H30O3"},{"Metabolite":"5S-HEPE","Ret.Time":"11","class":"fatty acid alcohol","InChI Key":"FTAGQROYQYQRHF-GHWNLOBHSA-N","PubChem":"5283193","full name":"5-Hydroxy-6,8,11,14,17-eicosapentaenoic acid","MRM":"317.2 / 115.1","[M] neutral acc mass":"318.219","[M-H]- resp [M+H]+ acc mass":"317.2117234","formula":"C20H30O3"},{"Metabolite":"17-HDoHE","Ret.Time":"11.39","class":"fatty acid alcohol","InChI Key":"SWTYBBUBEPPYCX-VIIQGJSXSA-N","PubChem":"6439179","full name":"17-hydroxy-4,7,10,13,15,19-docosahexaenoic acid","MRM":"343.3 / 281.2","[M] neutral acc mass":"344.235","[M-H]- resp [M+H]+ acc mass":"343.2277234","formula":"C22H32O3"},{"Metabolite":"14-HDoHE","Ret.Time":"11.7","class":"fatty acid alcohol","InChI Key":"ZNEBXONKCYFJAF-BGKMTWLOSA-N","PubChem":"11566378","full name":"14-hydroxydocosa-4,7,10,12,16,19-hexaenoic acid","MRM":"343.3 / 281.2","[M] neutral acc mass":"344.235","[M-H]- resp [M+H]+ acc mass":"343.2277234","formula":"C22H32O3"},{"Metabolite":"4-HDoHE","Ret.Time":"13.02","class":"fatty acid alcohol","InChI Key":"IFRKCNPQVIJFAQ-PQVBWYSWSA-N","PubChem":"14429109","full name":"4-hydroxydocosa-5,7,10,13,16,19-hexaenoic acid","MRM":"343.3 / 281.2","[M] neutral acc mass":"344.235","[M-H]- resp [M+H]+ acc mass":"343.2277234","formula":"C22H32O3"},{"Metabolite":"13-KODE","Ret.Time":"11.33","class":"fatty acid ketone","InChI Key":"JHXAZBBVQSRKJR-BSZOFBHHSA-N","PubChem":"6446027","full name":"13-ketooctadeca-9,11-dienoic acid","MRM":"293.2 / 179.1","[M] neutral acc mass":"294.219","[M-H]- resp [M+H]+ acc mass":"293.2117234","formula":"C18H30O3"},{"Metabolite":"9-KODE","Ret.Time":"11.78","class":"fatty acid ketone","InChI Key":"LUZSWWYKKLTDHU-ZJHFMPGASA-N","PubChem":"9839084","full name":"9-ketooctadeca-10,12-dienoic acid","MRM":"293.2 / 185.2","[M] neutral acc mass":"294.219","[M-H]- resp [M+H]+ acc mass":"293.2117234","formula":"C18H30O3"},{"Metabolite":"15-KETE","Ret.Time":"11.63","class":"fatty acid ketone","InChI Key":"YGJTUEISKATQSM-USWFWKISSA-N","PubChem":"5280701","full name":"15-ketoeicosa-5,8,11,13-tetraenoic acid","MRM":"317.2 / 273.2","[M] neutral acc mass":"318.219","[M-H]- resp [M+H]+ acc mass":"317.2117234","formula":"C20H30O3"},{"Metabolite":"5-KETE","Ret.Time":"13.39","class":"fatty acid ketone","InChI Key":"MEASLHGILYBXFO-XTDASVJISA-N","PubChem":"5283159","full name":"5-ketoeicosa-6,8,11,14-tetraenoic acid","MRM":"317.2 / 203.2","[M] neutral acc mass":"318.219","[M-H]- resp [M+H]+ acc mass":"317.2117234","formula":"C20H30O3"},{"Metabolite":"9,10-EpO","Ret.Time":"14.44","class":"fatty acid epoxide","InChI Key":"IMYZYCNQZDBZBQ-UHFFFAOYSA-N","PubChem":"15868","full name":"9,10-Epoxystearic acid","MRM":"297.3 / 279.2","[M] neutral acc mass":"298.251","[M-H]- resp [M+H]+ acc mass":"297.2437234","formula":"C18H34O3"},{"Metabolite":"12(13)Ep-9-KODE","Ret.Time":"9.5","class":"fatty acid epoxide","InChI Key":"RCMABBHQYMBYKV-BUHFOSPRSA-N","PubChem":"5283007","full name":"trans-12,13-epoxy-11-oxo-trans-9-octadecenoic acid","MRM":"309.2 / 291.2","[M] neutral acc mass":"310.214","[M-H]- resp [M+H]+ acc mass":"309.2067234","formula":"C18H30O4"},{"Metabolite":"12(13)-EpOME","Ret.Time":"12.81","class":"fatty acid epoxide","InChI Key":"CCPPLLJZDQAOHD-FLIBITNWSA-N","PubChem":"5356421","full name":"12,13-epoxy-9-octadecenoic acid","MRM":"295.2 / 195.2","[M] neutral acc mass":"296.235","[M-H]- resp [M+H]+ acc mass":"295.2277234","formula":"C18H32O3"},{"Metabolite":"9(10)-EpOME","Ret.Time":"13.04","class":"fatty acid epoxide","InChI Key":"FBUKMFOXMZRGRB-YFHOEESVSA-N","PubChem":"6246154","full name":"9(10)-epoxy-12Z-octadecenoic acid","MRM":"295.2 / 171.1","[M] neutral acc mass":"314.246","[M-H]- resp [M+H]+ acc mass":"313.2387234","formula":"C18H34O4"},{"Metabolite":"15,16-EpODE","Ret.Time":"11.15","class":"fatty acid epoxide","InChI Key":"HKSDVVJONLXYKL-OHPMOLHNSA-N","PubChem":"16061062","full name":"15(16)-epoxy-9,12-octadecadienoic acid","MRM":"293.2 / 275.2","[M] neutral acc mass":"294.219","[M-H]- resp [M+H]+ acc mass":"293.2117234","formula":"C18H30O3"},{"Metabolite":"Alpha-9(10)-EpODE","Ret.Time":"11.35","class":"fatty acid epoxide","InChI Key":"JTEGNNHWOIJBJZ-ZJSQCTGTSA-N","PubChem":"16061060","full name":"9(10)-epoxy-12,15-octadecadienoic acid","MRM":"293.2 / 275.2","[M] neutral acc mass":"294.219","[M-H]- resp [M+H]+ acc mass":"293.2117234","formula":"C18H30O3"},{"Metabolite":"alpha-12(13)-EpODE","Ret.Time":"11.55","class":"fatty acid epoxide","InChI Key":"BKKGUKSHPCTUGE-OOHFSOINSA-N","PubChem":"16061061","full name":"12(13)-epoxy-9,15-octadecadienoic acid","MRM":"293.2 / 183.2","[M] neutral acc mass":"294.219","[M-H]- resp [M+H]+ acc mass":"293.2117234","formula":"C18H30O3"},{"Metabolite":"14,15-EpETrE","Ret.Time":"12.91","class":"fatty acid epoxide","InChI Key":"JBSCUHKPLGKXKH-ILYOTBPNSA-N","PubChem":"5283205","full name":"11-Hydroxy-14,15-epoxyeicosatrienoic acid","MRM":"319.2 / 219.2","[M] neutral acc mass":"320.235","[M-H]- resp [M+H]+ acc mass":"319.2277234","formula":"C20H32O3"},{"Metabolite":"11,12-EpETrE","Ret.Time":"13.39","class":"fatty acid epoxide","InChI Key":"DXOYQVHGIODESM-KROJNAHFSA-N","PubChem":"5283204","full name":"11,12-Epoxyeicosa-5,8,14-trienoic acid","MRM":"319.2 / 167.1","[M] neutral acc mass":"320.235","[M-H]- resp [M+H]+ acc mass":"319.2277234","formula":"C20H32O3"},{"Metabolite":"8(9)-EpETrE","Ret.Time":"13.59","class":"fatty acid epoxide","InChI Key":"DBWQSCSXHFNTMO-TYAUOURKSA-N","PubChem":"5283203","full name":"8,9-Epoxyeicosa-5,11,14-trienoic acid","MRM":"319.2 / 155.1","[M] neutral acc mass":"320.235","[M-H]- resp [M+H]+ acc mass":"319.2277234","formula":"C20H32O3"},{"Metabolite":"17(18)-EpETE","Ret.Time":"11.25","class":"fatty acid epoxide","InChI Key":"GPQVVJQEBXAKBJ-JPURVOHMSA-N","PubChem":"16061089","full name":"17,18-Epoxy-5,8,11,14-eicosatetraenoic acid","MRM":"317.2 / 259.2","[M] neutral acc mass":"318.219","[M-H]- resp [M+H]+ acc mass":"317.2117234","formula":"C20H30O3"},{"Metabolite":"14(15)-EpETE","Ret.Time":"11.72","class":"fatty acid epoxide","InChI Key":"RGZIXZYRGZWDMI-QXBXTPPVSA-N","PubChem":"16061088","full name":"14(15)-epoxy-5,8,11,17-eicosatetraenoic acid","MRM":"317.2 / 247.2","[M] neutral acc mass":"318.219","[M-H]- resp [M+H]+ acc mass":"317.2117234","formula":"C20H30O3"},{"Metabolite":"11(12)-EpETE","Ret.Time":"11.87","class":"fatty acid epoxide","InChI Key":"QHOKDYBJJBDJGY-BVILWSOJSA-N","PubChem":"16061087","full name":"11(12)-epoxy-5,8,14,17- eicosatetraenoic acid","MRM":"317.2 / 167.3","[M] neutral acc mass":"318.219","[M-H]- resp [M+H]+ acc mass":"317.2117234","formula":"C20H30O3"},{"Metabolite":"19(20)-EpDPE","Ret.Time":"12.65","class":"fatty acid epoxide","InChI Key":"OSXOPUBJJDUAOJ-MBYQGORISA-N","PubChem":"11631565","full name":"18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,16-pentaenoic acid","MRM":"343.3 / 281.2","[M] neutral acc mass":"344.235","[M-H]- resp [M+H]+ acc mass":"343.2277234","formula":"C22H32O3"},{"Metabolite":"16(17)-EpDPE","Ret.Time":"13.04","class":"fatty acid epoxide","InChI Key":"BCTXZWCPBLWCRV-ZYADFMMDSA-N","PubChem":"14392758","full name":"16(17)-epoxy-4,7,10,13,19-docosapentaenoic acid","MRM":"343.5 / 273.5","[M] neutral acc mass":"344.235","[M-H]- resp [M+H]+ acc mass":"343.2277234","formula":"C22H32O3"},{"Metabolite":"10-Nitrooleate","Ret.Time":"14.84","class":"nitro-fatty acid","InChI Key":"WRADPCFZZWXOTI-BMRADRMJSA-N","PubChem":"24836820","full name":"10-nitrooleic acid","MRM":"326.2 / 279.5","[M] neutral acc mass":"327.241","[M-H]- resp [M+H]+ acc mass":"326.2337234","formula":"C18H33NO4"},{"Metabolite":"9-Nitrooleate","Ret.Time":"14.79","class":"nitro-fatty acid","InChI Key":"CQOAKBVRRVHWKV-SAPNQHFASA-N","PubChem":"11645581","full name":"9-nitrooleic acid","MRM":"326.2 / 308.2","[M] neutral acc mass":"327.241","[M-H]- resp [M+H]+ acc mass":"326.2337234","formula":"C18H33NO4"},{"Metabolite":"10-Nitrolinoleate","Ret.Time":"13.85","class":"nitro-fatty acid","InChI Key":"LELVHAQTWXTCLY-XYWKCAQWSA-N","PubChem":"5282259","full name":"10-nitrolinoleic acid","MRM":"324.3 / 277.2","[M] neutral acc mass":"325.225","[M-H]- resp [M+H]+ acc mass":"324.2177234","formula":"C18H31NO4"},{"Metabolite":"PHAU","Ret.Time":"2.81","class":"injection QC","InChI Key":"VUPFPVOJLPTJQS-UHFFFAOYSA-N","PubChem":"4137915","full name":"1-Phenylurea-3-hexanoic acid","MRM":"249.2 / 130.1","[M] neutral acc mass":"250.132","[M-H]- resp [M+H]+ acc mass":"249.125","formula":"C13H18N2O3"},{"Metabolite":"d4 6-keto PGF1a","Ret.Time":"3.18","class":"prostanoid","InChI Key":"KFGOFTHODYBSGM-GKZGVFJGSA-N","PubChem":"5283044","full name":"6-keto Prostaglandin F1α-d4","MRM":"373.3 / 167.1","[M] neutral acc mass":"374.261","[M-H]- resp [M+H]+ acc mass":"373.253","formula":"C20H30D4O6"},{"Metabolite":"d4-TXB2","Ret.Time":"3.99","class":"thromboid","InChI Key":"XNRNNGPBEPRNAR-LCGOHBJFSA-N","PubChem":"16061116","full name":"Thromboxane B2-d4","MRM":"373.3 / 173.1","[M] neutral acc mass":"374.261","[M-H]- resp [M+H]+ acc mass":"373.253","formula":"C20H30D4O6"},{"Metabolite":"d4-PGF2a","Ret.Time":"4.41","class":"prostanoid","InChI Key":"PXGPLTODNUVGFL-MKIWGZNBSA-N","PubChem":"5283029","full name":"Prostaglandin F2α-d4","MRM":"357.3 / 197.2","[M] neutral acc mass":"358.266","[M-H]- resp [M+H]+ acc mass":"357.258","formula":"C20H30D4O5"},{"Metabolite":"d4-PGD2","Ret.Time":"4.82","class":"prostanoid","InChI Key":"BHMBVRSPMRCCGG-DCNIGHKFSA-N","PubChem":"5283030","full name":"Prostaglandin D2-d4","MRM":"355.3 / 275.2","[M] neutral acc mass":"356.25","[M-H]- resp [M+H]+ acc mass":"355.243","formula":"C20H28D4O5"},{"Metabolite":"CUDA","Ret.Time":"7.73","class":"injection QC","InChI Key":"HPTJABJPZMULFH-UHFFFAOYSA-N","PubChem":"22978774","full name":"12-(cyclohexylcarbamoylamino)dodecanoic acid","MRM":"339.4 / 214.2","[M] neutral acc mass":"340.273","[M-H]- resp [M+H]+ acc mass":"339.266","formula":"C19H36N2O3"},{"Metabolite":"d4-LTB4","Ret.Time":"7.76","class":"fatty acid diol","InChI Key":"VNYSSYRCGWBHLG-PHKHWAPOSA-N","PubChem":"16061113","full name":"Leukotriene B4-d4","MRM":"339.3 / 163.1","[M] neutral acc mass":"374.261","[M-H]- resp [M+H]+ acc mass":"373.253","formula":"C20H30D4O6"},{"Metabolite":"10_11-DHHep","Ret.Time":"8.11","class":"fatty acid diol","InChI Key":"FHKUHNLINYBEIC-UHFFFAOYSA-N","PubChem":"14454608","full name":"10,11-Dihydroxyheptadecanoic acid","MRM":"301.2 / 283.2","[M] neutral acc mass":"302.246","[M-H]- resp [M+H]+ acc mass":"301.238","formula":"C17H34O4"},{"Metabolite":"d11-14,15-DiHETrE","Ret.Time":"8.59","class":"fatty acid diol","InChI Key":"","PubChem":"","full name":"14,15-dihydroxyeicosa-5,8,11-trienoic acid-d11","MRM":"348.4 / 207.2","[M] neutral acc mass":"349.315","[M-H]- resp [M+H]+ acc mass":"348.307","formula":"C20H23D11O4"},{"Metabolite":"d6-20-HETE","Ret.Time":"10.01","class":"fatty acid alcohol","InChI Key":"NNDIXBJHNLFJJP-KGSJLPHXSA-N","PubChem":"16061123","full name":"20-HETE-d6","MRM":"325.3 / 281.2","[M] neutral acc mass":"326.273","[M-H]- resp [M+H]+ acc mass":"325.266","formula":"C20H26D6O3"},{"Metabolite":"d4-9(S)-HODE","Ret.Time":"11.02","class":"fatty acid alcohol","InChI Key":"NPDSHTNEKLQQIJ-VKLCZNAWSA-N","PubChem":"16061038","full name":"9(S)-HODE-d4","MRM":"299.2 / 172.1","[M] neutral acc mass":"300.26","[M-H]- resp [M+H]+ acc mass":"299.253","formula":"C18H28D4O3"},{"Metabolite":"d8-12(S)-HETE","Ret.Time":"11.86","class":"fatty acid alcohol","InChI Key":"ZNHVWPKMFKADKW-OPXGWVKSSA-N","PubChem":"6914100","full name":"12(S)-HETE-d8","MRM":"327.2 / 184.2","[M] neutral acc mass":"328.285","[M-H]- resp [M+H]+ acc mass":"327.278","formula":"C20H24D8O3"},{"Metabolite":"d8-5(S)-HETE","Ret.Time":"12.61","class":"fatty acid alcohol","InChI Key":"KGIJOOYOSFUGPC-IWMWOOIASA-N","PubChem":"5283153","full name":"5(S)-HETE-d8","MRM":"327.2 / 116.1","[M] neutral acc mass":"328.285","[M-H]- resp [M+H]+ acc mass":"327.278","formula":"C20H24D8O3"},{"Metabolite":"d4-12(13)-EpOME","Ret.Time":"12.74","class":"fatty acid epoxide","InChI Key":"CCPPLLJZDQAOHD-FIMKFYBQSA-N","PubChem":"","full name":"(±)12(13)-EpOME-d4","MRM":"299.2 / 198.1","[M] neutral acc mass":"300.26","[M-H]- resp [M+H]+ acc mass":"299.253","formula":"C18H28D4O3"},{"Metabolite":"d17-10-Nitrooleate","Ret.Time":"14.68","class":"nitro-fatty acid","InChI Key":"CQOAKBVRRVHWKV-KSBOAZTASA-N","PubChem":"","full name":"9-Nitrooleate-d17","MRM":"343.2 / 307.5","[M] neutral acc mass":"344.348","[M-H]- resp [M+H]+ acc mass":"343.34","formula":"C18H16D17NO4"}]
}

}