{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000549","ANALYSIS_ID":"AN000838","VERSION":"1","CREATED_ON":"February 9, 2017, 9:21 am"},
"PROJECT":{"PROJECT_TITLE":"Mayo Metabolomics Pilot and Feasibility Award: Role of muscle insulin and IGF-1 signaling on serum and muscle metabolite profiles","PROJECT_SUMMARY":"Skeletal muscle insulin resistance is a cardinal feature of the pathogenesis of type 2 diabetes. Insulin and IGF-1 signal through their highly related receptors to impact on many aspects of muscle physiology including glucose homeostasis, protein metabolism, and mitochondrial function. Early physiological studies, as well as recent large scale metabolomic studies, have shown that changes in specific pools of circulating amino acid metabolites, such as branched chain amino acids (BCAAs), are associated with insulin resistance and can predict future diabetes, but the source and impact of these changes in amino acids are not fully understood. We have recently generated mice which lack insulin receptors (IR) or IGF-1 receptors (IGF1R) or both in muscle using Cre lox recombination. We find that mice which lack only IR or only IGF1R in muscle show minimal changes in muscle mass, but do display increases in proteasomal activity and autophagy in muscle. On the other hand, mice with combined loss of both IR and IGF1R display markedly decreased muscle mass and enhanced degradation pathways, associated with increased protein synthesis, and display changes in mitochondrial gene regulation, indicating that both receptors can compensate to some extent for loss of the other. We hypothesize that IR and IGF1R signaling in muscle coordinate amino acid metabolite turnover and fuel substrate/mitochondrial metabolism, and that in insulin resistant states, changes in protein metabolism and mitochondrial function disrupt relative proportions of amino acid metabolites, which in turn contribute to diabetes risk and/or muscle pathology. We propose to test this hypothesis by performing large scale metabolomics on serum and muscle from mice lacking IR, IGF1R or both in muscle, and we will compare these changes to both insulin deficient streptozotocin-treated and insulin resistant diet-induced obese mouse models. To gain insight into which pathways are critical for metabolite changes, we will also treat mice with specific inhibitors of mTOR, a common protein synthesis pathway, as well as inhibitors of autophagy or proteasomal degradation and determine metabolite concentrations in muscle and serum. These studies will identify specific pathways that impact amino acid and mitochondrial metabolite flux which are perturbed in insulin resistant states, and potentially provide insights into how changes in amino acid metabolites contribute to diabetes risk.","INSTITUTE":"Mayo Clinic","LAST_NAME":"O''Neill","FIRST_NAME":"Brian","ADDRESS":"One Joslin Place, Boston, MA 02215","EMAIL":"brian.o''neill@joslin.harvard.edu","PHONE":"617-309-2400"},
"STUDY":{"STUDY_TITLE":"Investigating large scale metabolomics in mice serum lacking insulin receptors and IGF-1 receptors","STUDY_SUMMARY":"Large scale metabolomics from control, M-IR-/-, M-IGF1R-/- , and MIGIRKO mice serum. Also compare mice on a chow diet to mice on a high fat diet (HFD).","INSTITUTE":"Mayo Clinic","LAST_NAME":"O''Neill","FIRST_NAME":"Brian","ADDRESS":"One Joslin Place, Boston, MA 02215","EMAIL":"brian.o''neill@joslin.harvard.edu","PHONE":"617-309-2400"},
"SUBJECT":{"SUBJECT_TYPE":"Mouse","SUBJECT_SPECIES":"Mus musculus","TAXONOMY_ID":"10900"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"867",
"Sample ID":"19jan15_44",
"Factors":{"Group":"HFD","Genotype":"Irlox"},
"Additional sample data":{"replicate":"1","Diet":"High Fat Diet","chromatography":"NHILIC"}
},
{
"Subject ID":"740",
"Sample ID":"19jan15_45",
"Factors":{"Group":"IGFRKO","Genotype":"IGFR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"NHILIC"}
},
{
"Subject ID":"1191",
"Sample ID":"19jan15_46",
"Factors":{"Group":"CD","Genotype":"Irlox"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"NHILIC"}
},
{
"Subject ID":"1227",
"Sample ID":"19jan15_47",
"Factors":{"Group":"MIGIRKO","Genotype":"IR -/- IGFR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"NHILIC"}
},
{
"Subject ID":"1192",
"Sample ID":"19jan15_48",
"Factors":{"Group":"CD","Genotype":"Irlox"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"NHILIC"}
},
{
"Subject ID":"783",
"Sample ID":"19jan15_49",
"Factors":{"Group":"Control","Genotype":"IGFR lox"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"NHILIC"}
},
{
"Subject ID":"869",
"Sample ID":"19jan15_50",
"Factors":{"Group":"HFD","Genotype":"Irlox"},
"Additional sample data":{"replicate":"1","Diet":"High Fat Diet","chromatography":"NHILIC"}
},
{
"Subject ID":"865",
"Sample ID":"19jan15_51",
"Factors":{"Group":"HFD","Genotype":"Irlox"},
"Additional sample data":{"replicate":"1","Diet":"High Fat Diet","chromatography":"NHILIC"}
},
{
"Subject ID":"780",
"Sample ID":"19jan15_52",
"Factors":{"Group":"IGFRKO","Genotype":"IGFR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"NHILIC"}
},
{
"Subject ID":"743",
"Sample ID":"19jan15_53",
"Factors":{"Group":"Control","Genotype":"IGFR lox"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"NHILIC"}
},
{
"Subject ID":"741",
"Sample ID":"19jan15_54",
"Factors":{"Group":"IGFRKO","Genotype":"IGFR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"NHILIC"}
},
{
"Subject ID":"189",
"Sample ID":"19jan15_55",
"Factors":{"Group":"MIGIRKO","Genotype":"IR -/- IGFR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"NHILIC"}
},
{
"Subject ID":"1236",
"Sample ID":"19jan15_56",
"Factors":{"Group":"MIGIRKO","Genotype":"IR -/- IGFR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"NHILIC"}
},
{
"Subject ID":"817",
"Sample ID":"19jan15_57",
"Factors":{"Group":"IRKO","Genotype":"IR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"NHILIC"}
},
{
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"Factors":{"Group":"Control","Genotype":"Irlox"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"NHILIC"}
},
{
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"Sample ID":"19jan15_59",
"Factors":{"Group":"IRKO","Genotype":"IR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"NHILIC"}
},
{
"Subject ID":"721",
"Sample ID":"19jan15_60",
"Factors":{"Group":"Control","Genotype":"Irlox"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"NHILIC"}
},
{
"Subject ID":"813",
"Sample ID":"19jan15_61",
"Factors":{"Group":"Control","Genotype":"Irlox"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"NHILIC"}
},
{
"Subject ID":"814",
"Sample ID":"19jan15_62",
"Factors":{"Group":"IRKO","Genotype":"IR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"NHILIC"}
},
{
"Subject ID":"742",
"Sample ID":"19jan15_63",
"Factors":{"Group":"IGFRKO","Genotype":"IGFR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"NHILIC"}
},
{
"Subject ID":"193",
"Sample ID":"19jan15_64",
"Factors":{"Group":"MIGIRKO","Genotype":"IR -/- IGFR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"NHILIC"}
},
{
"Subject ID":"1195",
"Sample ID":"19jan15_65",
"Factors":{"Group":"CD","Genotype":"Irlox"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"NHILIC"}
},
{
"Subject ID":"722",
"Sample ID":"19jan15_66",
"Factors":{"Group":"IRKO","Genotype":"IR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"NHILIC"}
},
{
"Subject ID":"1226",
"Sample ID":"19jan15_67",
"Factors":{"Group":"Control","Genotype":"IRlox IGFR lox"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"NHILIC"}
},
{
"Subject ID":"719",
"Sample ID":"19jan15_68",
"Factors":{"Group":"Control","Genotype":"Irlox"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"NHILIC"}
},
{
"Subject ID":"1228",
"Sample ID":"19jan15_69",
"Factors":{"Group":"Control","Genotype":"IRlox IGFR lox"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"NHILIC"}
},
{
"Subject ID":"185",
"Sample ID":"19jan15_70",
"Factors":{"Group":"Control","Genotype":"IRlox IGFR lox"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"NHILIC"}
},
{
"Subject ID":"747",
"Sample ID":"19jan15_71",
"Factors":{"Group":"Control","Genotype":"IGFR lox"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"NHILIC"}
},
{
"Subject ID":"191",
"Sample ID":"19jan15_72",
"Factors":{"Group":"Control","Genotype":"IRlox IGFR lox"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"NHILIC"}
},
{
"Subject ID":"1238",
"Sample ID":"19jan15_73",
"Factors":{"Group":"MIGIRKO","Genotype":"IR -/- IGFR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"NHILIC"}
},
{
"Subject ID":"781",
"Sample ID":"19jan15_74",
"Factors":{"Group":"IGFRKO","Genotype":"IGFR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"NHILIC"}
},
{
"Subject ID":"1193",
"Sample ID":"19jan15_75",
"Factors":{"Group":"CD","Genotype":"Irlox"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"NHILIC"}
},
{
"Subject ID":"1221",
"Sample ID":"19jan15_76",
"Factors":{"Group":"MIGIRKO","Genotype":"IR -/- IGFR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"NHILIC"}
},
{
"Subject ID":"549",
"Sample ID":"19jan15_77",
"Factors":{"Group":"IRKO","Genotype":"IR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"NHILIC"}
},
{
"Subject ID":"850",
"Sample ID":"19jan15_78",
"Factors":{"Group":"HFD","Genotype":"Irlox"},
"Additional sample data":{"replicate":"1","Diet":"High Fat Diet","chromatography":"NHILIC"}
},
{
"Subject ID":"864",
"Sample ID":"19jan15_79",
"Factors":{"Group":"HFD","Genotype":"Irlox"},
"Additional sample data":{"replicate":"1","Diet":"High Fat Diet","chromatography":"NHILIC"}
},
{
"Subject ID":"551",
"Sample ID":"19jan15_80",
"Factors":{"Group":"IRKO","Genotype":"IR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"NHILIC"}
},
{
"Subject ID":"867",
"Sample ID":"19jan15_04-r001",
"Factors":{"Group":"HFD","Genotype":"Irlox"},
"Additional sample data":{"replicate":"1","Diet":"High Fat Diet","chromatography":"PHILIC"}
},
{
"Subject ID":"740",
"Sample ID":"19jan15_05",
"Factors":{"Group":"IGFRKO","Genotype":"IGFR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PHILIC"}
},
{
"Subject ID":"1191",
"Sample ID":"19jan15_06",
"Factors":{"Group":"CD","Genotype":"Irlox"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PHILIC"}
},
{
"Subject ID":"1227",
"Sample ID":"19jan15_07",
"Factors":{"Group":"MIGIRKO","Genotype":"IR -/- IGFR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PHILIC"}
},
{
"Subject ID":"1192",
"Sample ID":"19jan15_08",
"Factors":{"Group":"CD","Genotype":"Irlox"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PHILIC"}
},
{
"Subject ID":"783",
"Sample ID":"19jan15_09",
"Factors":{"Group":"Control","Genotype":"IGFR lox"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PHILIC"}
},
{
"Subject ID":"869",
"Sample ID":"19jan15_10",
"Factors":{"Group":"HFD","Genotype":"Irlox"},
"Additional sample data":{"replicate":"1","Diet":"High Fat Diet","chromatography":"PHILIC"}
},
{
"Subject ID":"865",
"Sample ID":"19jan15_11",
"Factors":{"Group":"HFD","Genotype":"Irlox"},
"Additional sample data":{"replicate":"1","Diet":"High Fat Diet","chromatography":"PHILIC"}
},
{
"Subject ID":"780",
"Sample ID":"19jan15_12",
"Factors":{"Group":"IGFRKO","Genotype":"IGFR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PHILIC"}
},
{
"Subject ID":"743",
"Sample ID":"19jan15_13",
"Factors":{"Group":"Control","Genotype":"IGFR lox"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PHILIC"}
},
{
"Subject ID":"741",
"Sample ID":"19jan15_14",
"Factors":{"Group":"IGFRKO","Genotype":"IGFR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PHILIC"}
},
{
"Subject ID":"189",
"Sample ID":"19jan15_15",
"Factors":{"Group":"MIGIRKO","Genotype":"IR -/- IGFR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PHILIC"}
},
{
"Subject ID":"1236",
"Sample ID":"19jan15_16",
"Factors":{"Group":"MIGIRKO","Genotype":"IR -/- IGFR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PHILIC"}
},
{
"Subject ID":"817",
"Sample ID":"19jan15_17",
"Factors":{"Group":"IRKO","Genotype":"IR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PHILIC"}
},
{
"Subject ID":"546",
"Sample ID":"19jan15_18",
"Factors":{"Group":"Control","Genotype":"Irlox"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PHILIC"}
},
{
"Subject ID":"723",
"Sample ID":"19jan15_19",
"Factors":{"Group":"IRKO","Genotype":"IR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PHILIC"}
},
{
"Subject ID":"721",
"Sample ID":"19jan15_20",
"Factors":{"Group":"Control","Genotype":"Irlox"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PHILIC"}
},
{
"Subject ID":"813",
"Sample ID":"19jan15_21",
"Factors":{"Group":"Control","Genotype":"Irlox"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PHILIC"}
},
{
"Subject ID":"814",
"Sample ID":"19jan15_22",
"Factors":{"Group":"IRKO","Genotype":"IR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PHILIC"}
},
{
"Subject ID":"742",
"Sample ID":"19jan15_23",
"Factors":{"Group":"IGFRKO","Genotype":"IGFR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PHILIC"}
},
{
"Subject ID":"193",
"Sample ID":"19jan15_24",
"Factors":{"Group":"MIGIRKO","Genotype":"IR -/- IGFR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PHILIC"}
},
{
"Subject ID":"1195",
"Sample ID":"19jan15_25",
"Factors":{"Group":"CD","Genotype":"Irlox"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PHILIC"}
},
{
"Subject ID":"722",
"Sample ID":"19jan15_26",
"Factors":{"Group":"IRKO","Genotype":"IR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PHILIC"}
},
{
"Subject ID":"1226",
"Sample ID":"19jan15_27",
"Factors":{"Group":"Control","Genotype":"IRlox IGFR lox"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PHILIC"}
},
{
"Subject ID":"719",
"Sample ID":"19jan15_28",
"Factors":{"Group":"Control","Genotype":"Irlox"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PHILIC"}
},
{
"Subject ID":"1228",
"Sample ID":"19jan15_29",
"Factors":{"Group":"Control","Genotype":"IRlox IGFR lox"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PHILIC"}
},
{
"Subject ID":"185",
"Sample ID":"19jan15_30",
"Factors":{"Group":"Control","Genotype":"IRlox IGFR lox"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PHILIC"}
},
{
"Subject ID":"747",
"Sample ID":"19jan15_31",
"Factors":{"Group":"Control","Genotype":"IGFR lox"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PHILIC"}
},
{
"Subject ID":"191",
"Sample ID":"19jan15_32",
"Factors":{"Group":"Control","Genotype":"IRlox IGFR lox"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PHILIC"}
},
{
"Subject ID":"1238",
"Sample ID":"19jan15_33",
"Factors":{"Group":"MIGIRKO","Genotype":"IR -/- IGFR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PHILIC"}
},
{
"Subject ID":"781",
"Sample ID":"19jan15_34",
"Factors":{"Group":"IGFRKO","Genotype":"IGFR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PHILIC"}
},
{
"Subject ID":"1193",
"Sample ID":"19jan15_35",
"Factors":{"Group":"CD","Genotype":"Irlox"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PHILIC"}
},
{
"Subject ID":"1221",
"Sample ID":"19jan15_36",
"Factors":{"Group":"MIGIRKO","Genotype":"IR -/- IGFR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PHILIC"}
},
{
"Subject ID":"549",
"Sample ID":"19jan15_37",
"Factors":{"Group":"IRKO","Genotype":"IR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PHILIC"}
},
{
"Subject ID":"850",
"Sample ID":"19jan15_38",
"Factors":{"Group":"HFD","Genotype":"Irlox"},
"Additional sample data":{"replicate":"1","Diet":"High Fat Diet","chromatography":"PHILIC"}
},
{
"Subject ID":"864",
"Sample ID":"19jan15_39",
"Factors":{"Group":"HFD","Genotype":"Irlox"},
"Additional sample data":{"replicate":"1","Diet":"High Fat Diet","chromatography":"PHILIC"}
},
{
"Subject ID":"551",
"Sample ID":"19jan15_40",
"Factors":{"Group":"IRKO","Genotype":"IR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PHILIC"}
},
{
"Subject ID":"867",
"Sample ID":"05jan15_04-r001",
"Factors":{"Group":"HFD","Genotype":"Irlox"},
"Additional sample data":{"replicate":"1","Diet":"High Fat Diet","chromatography":"PC18"}
},
{
"Subject ID":"867",
"Sample ID":"05jan15_04-r002",
"Factors":{"Group":"HFD","Genotype":"Irlox"},
"Additional sample data":{"replicate":"2","Diet":"High Fat Diet","chromatography":"PC18"}
},
{
"Subject ID":"740",
"Sample ID":"05jan15_05-r001",
"Factors":{"Group":"IGFRKO","Genotype":"IGFR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"740",
"Sample ID":"05jan15_05-r002",
"Factors":{"Group":"IGFRKO","Genotype":"IGFR -/-"},
"Additional sample data":{"replicate":"2","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"1191",
"Sample ID":"05jan15_06-r001",
"Factors":{"Group":"CD","Genotype":"Irlox"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"1191",
"Sample ID":"05jan15_06-r002",
"Factors":{"Group":"CD","Genotype":"Irlox"},
"Additional sample data":{"replicate":"2","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"1227",
"Sample ID":"05jan15_07-r001",
"Factors":{"Group":"MIGIRKO","Genotype":"IR -/- IGFR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"1227",
"Sample ID":"05jan15_07-r002",
"Factors":{"Group":"MIGIRKO","Genotype":"IR -/- IGFR -/-"},
"Additional sample data":{"replicate":"2","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"1192",
"Sample ID":"05jan15_08-r001",
"Factors":{"Group":"CD","Genotype":"Irlox"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"1192",
"Sample ID":"05jan15_08-r002",
"Factors":{"Group":"CD","Genotype":"Irlox"},
"Additional sample data":{"replicate":"2","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"783",
"Sample ID":"05jan15_09-r001",
"Factors":{"Group":"Control","Genotype":"IGFR lox"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"783",
"Sample ID":"05jan15_09-r002",
"Factors":{"Group":"Control","Genotype":"IGFR lox"},
"Additional sample data":{"replicate":"2","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"869",
"Sample ID":"05jan15_10-r001",
"Factors":{"Group":"HFD","Genotype":"Irlox"},
"Additional sample data":{"replicate":"1","Diet":"High Fat Diet","chromatography":"PC18"}
},
{
"Subject ID":"869",
"Sample ID":"05jan15_10-r002",
"Factors":{"Group":"HFD","Genotype":"Irlox"},
"Additional sample data":{"replicate":"2","Diet":"High Fat Diet","chromatography":"PC18"}
},
{
"Subject ID":"865",
"Sample ID":"05jan15_11-r001",
"Factors":{"Group":"HFD","Genotype":"Irlox"},
"Additional sample data":{"replicate":"1","Diet":"High Fat Diet","chromatography":"PC18"}
},
{
"Subject ID":"865",
"Sample ID":"05jan15_11-r002",
"Factors":{"Group":"HFD","Genotype":"Irlox"},
"Additional sample data":{"replicate":"2","Diet":"High Fat Diet","chromatography":"PC18"}
},
{
"Subject ID":"780",
"Sample ID":"05jan15_12-r001",
"Factors":{"Group":"IGFRKO","Genotype":"IGFR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"780",
"Sample ID":"05jan15_12-r002",
"Factors":{"Group":"IGFRKO","Genotype":"IGFR -/-"},
"Additional sample data":{"replicate":"2","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"743",
"Sample ID":"05jan15_13-r001",
"Factors":{"Group":"Control","Genotype":"IGFR lox"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"743",
"Sample ID":"05jan15_13-r002",
"Factors":{"Group":"Control","Genotype":"IGFR lox"},
"Additional sample data":{"replicate":"2","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"741",
"Sample ID":"05jan15_14-r001",
"Factors":{"Group":"IGFRKO","Genotype":"IGFR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"741",
"Sample ID":"05jan15_14-r002",
"Factors":{"Group":"IGFRKO","Genotype":"IGFR -/-"},
"Additional sample data":{"replicate":"2","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"189",
"Sample ID":"05jan15_15-r001",
"Factors":{"Group":"MIGIRKO","Genotype":"IR -/- IGFR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"189",
"Sample ID":"05jan15_15-r002",
"Factors":{"Group":"MIGIRKO","Genotype":"IR -/- IGFR -/-"},
"Additional sample data":{"replicate":"2","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"1236",
"Sample ID":"05jan15_16-r001",
"Factors":{"Group":"MIGIRKO","Genotype":"IR -/- IGFR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"1236",
"Sample ID":"05jan15_16-r002",
"Factors":{"Group":"MIGIRKO","Genotype":"IR -/- IGFR -/-"},
"Additional sample data":{"replicate":"2","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"817",
"Sample ID":"05jan15_17-r001",
"Factors":{"Group":"IRKO","Genotype":"IR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"817",
"Sample ID":"05jan15_17-r002",
"Factors":{"Group":"IRKO","Genotype":"IR -/-"},
"Additional sample data":{"replicate":"2","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"546",
"Sample ID":"05jan15_18-r001",
"Factors":{"Group":"Control","Genotype":"Irlox"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"546",
"Sample ID":"05jan15_18-r002",
"Factors":{"Group":"Control","Genotype":"Irlox"},
"Additional sample data":{"replicate":"2","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"723",
"Sample ID":"05jan15_19-r001",
"Factors":{"Group":"IRKO","Genotype":"IR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"723",
"Sample ID":"05jan15_19-r002",
"Factors":{"Group":"IRKO","Genotype":"IR -/-"},
"Additional sample data":{"replicate":"2","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"721",
"Sample ID":"05jan15_20-r001",
"Factors":{"Group":"Control","Genotype":"Irlox"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"721",
"Sample ID":"05jan15_20-r002",
"Factors":{"Group":"Control","Genotype":"Irlox"},
"Additional sample data":{"replicate":"2","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"813",
"Sample ID":"05jan15_21-r001",
"Factors":{"Group":"Control","Genotype":"Irlox"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"813",
"Sample ID":"05jan15_21-r002",
"Factors":{"Group":"Control","Genotype":"Irlox"},
"Additional sample data":{"replicate":"2","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"814",
"Sample ID":"05jan15_22-r001",
"Factors":{"Group":"IRKO","Genotype":"IR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"814",
"Sample ID":"05jan15_22-r002",
"Factors":{"Group":"IRKO","Genotype":"IR -/-"},
"Additional sample data":{"replicate":"2","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"742",
"Sample ID":"05jan15_23-r001",
"Factors":{"Group":"IGFRKO","Genotype":"IGFR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"742",
"Sample ID":"05jan15_23-r002",
"Factors":{"Group":"IGFRKO","Genotype":"IGFR -/-"},
"Additional sample data":{"replicate":"2","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"193",
"Sample ID":"05jan15_24-r001",
"Factors":{"Group":"MIGIRKO","Genotype":"IR -/- IGFR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"193",
"Sample ID":"05jan15_24-r002",
"Factors":{"Group":"MIGIRKO","Genotype":"IR -/- IGFR -/-"},
"Additional sample data":{"replicate":"2","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"1195",
"Sample ID":"05jan15_25-r001",
"Factors":{"Group":"CD","Genotype":"Irlox"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"1195",
"Sample ID":"05jan15_25-r002",
"Factors":{"Group":"CD","Genotype":"Irlox"},
"Additional sample data":{"replicate":"2","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"722",
"Sample ID":"05jan15_26-r001",
"Factors":{"Group":"IRKO","Genotype":"IR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"722",
"Sample ID":"05jan15_26-r002",
"Factors":{"Group":"IRKO","Genotype":"IR -/-"},
"Additional sample data":{"replicate":"2","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"1226",
"Sample ID":"05jan15_27-r001",
"Factors":{"Group":"Control","Genotype":"IRlox IGFR lox"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"1226",
"Sample ID":"05jan15_27-r002",
"Factors":{"Group":"Control","Genotype":"IRlox IGFR lox"},
"Additional sample data":{"replicate":"2","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"719",
"Sample ID":"05jan15_28-r001",
"Factors":{"Group":"Control","Genotype":"Irlox"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"719",
"Sample ID":"05jan15_28-r002",
"Factors":{"Group":"Control","Genotype":"Irlox"},
"Additional sample data":{"replicate":"2","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"1228",
"Sample ID":"05jan15_29-r001",
"Factors":{"Group":"Control","Genotype":"IRlox IGFR lox"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"1228",
"Sample ID":"05jan15_29-r002",
"Factors":{"Group":"Control","Genotype":"IRlox IGFR lox"},
"Additional sample data":{"replicate":"2","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"185",
"Sample ID":"05jan15_30-r001",
"Factors":{"Group":"Control","Genotype":"IRlox IGFR lox"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"185",
"Sample ID":"05jan15_30-r002",
"Factors":{"Group":"Control","Genotype":"IRlox IGFR lox"},
"Additional sample data":{"replicate":"2","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"747",
"Sample ID":"05jan15_31-r001",
"Factors":{"Group":"Control","Genotype":"IGFR lox"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"747",
"Sample ID":"05jan15_31-r002",
"Factors":{"Group":"Control","Genotype":"IGFR lox"},
"Additional sample data":{"replicate":"2","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"191",
"Sample ID":"05jan15_32-r001",
"Factors":{"Group":"Control","Genotype":"IRlox IGFR lox"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"191",
"Sample ID":"05jan15_32-r002",
"Factors":{"Group":"Control","Genotype":"IRlox IGFR lox"},
"Additional sample data":{"replicate":"2","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"1238",
"Sample ID":"05jan15_33-r001",
"Factors":{"Group":"MIGIRKO","Genotype":"IR -/- IGFR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"1238",
"Sample ID":"05jan15_33-r002",
"Factors":{"Group":"MIGIRKO","Genotype":"IR -/- IGFR -/-"},
"Additional sample data":{"replicate":"2","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"781",
"Sample ID":"05jan15_34-r001",
"Factors":{"Group":"IGFRKO","Genotype":"IGFR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"781",
"Sample ID":"05jan15_34-r002",
"Factors":{"Group":"IGFRKO","Genotype":"IGFR -/-"},
"Additional sample data":{"replicate":"2","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"1193",
"Sample ID":"05jan15_35-r001",
"Factors":{"Group":"CD","Genotype":"Irlox"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"1193",
"Sample ID":"05jan15_35-r002",
"Factors":{"Group":"CD","Genotype":"Irlox"},
"Additional sample data":{"replicate":"2","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"1221",
"Sample ID":"05jan15_36-r001",
"Factors":{"Group":"MIGIRKO","Genotype":"IR -/- IGFR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"1221",
"Sample ID":"05jan15_36-r002",
"Factors":{"Group":"MIGIRKO","Genotype":"IR -/- IGFR -/-"},
"Additional sample data":{"replicate":"2","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"549",
"Sample ID":"05jan15_37-r001",
"Factors":{"Group":"IRKO","Genotype":"IR -/-"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"549",
"Sample ID":"05jan15_37-r002",
"Factors":{"Group":"IRKO","Genotype":"IR -/-"},
"Additional sample data":{"replicate":"2","Diet":"Chow","chromatography":"PC18"}
},
{
"Subject ID":"850",
"Sample ID":"05jan15_38-r001",
"Factors":{"Group":"HFD","Genotype":"Irlox"},
"Additional sample data":{"replicate":"1","Diet":"High Fat Diet","chromatography":"PC18"}
},
{
"Subject ID":"850",
"Sample ID":"05jan15_38-r002",
"Factors":{"Group":"HFD","Genotype":"Irlox"},
"Additional sample data":{"replicate":"2","Diet":"High Fat Diet","chromatography":"PC18"}
},
{
"Subject ID":"864",
"Sample ID":"05jan15_39-r001",
"Factors":{"Group":"HFD","Genotype":"Irlox"},
"Additional sample data":{"replicate":"1","Diet":"High Fat Diet","chromatography":"PC18"}
},
{
"Subject ID":"864",
"Sample ID":"05jan15_39-r002",
"Factors":{"Group":"HFD","Genotype":"Irlox"},
"Additional sample data":{"replicate":"2","Diet":"High Fat Diet","chromatography":"PC18"}
},
{
"Subject ID":"-",
"Sample ID":"05jan15_40-r001",
"Factors":{"Group":"HFD","Genotype":"Irlox"},
"Additional sample data":{"replicate":"1","Diet":"High Fat Diet","chromatography":"PC18"}
},
{
"Subject ID":"-",
"Sample ID":"05jan15_40-r002",
"Factors":{"Group":"HFD","Genotype":"Irlox"},
"Additional sample data":{"replicate":"2","Diet":"High Fat Diet","chromatography":"PC18"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"mouse serum"},
"TREATMENT":{"TREATMENT_SUMMARY":"Mice lacking insulin receptors (IR -/- genotype, IRKO group), or IGF-1 receptors (ICF-1 -/- genotype, IGFRKO group), or both (MIGIRKO group) were generated using Cre lox recombination. Controls (group control and CD) were IR lox/lox, IGF-1 lox/lox, or both genotypes. Additional, 10 mice were included that were fed different diets for 8 weeks, chow or high fat diet (group HFD)."},
"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"large scale metabolomics in mouse serum"},
"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"HILIC","INSTRUMENT_NAME":"Agilent 1290 Infinity","COLUMN_NAME":"Waters Acquity BEH Amide (150 x 2.1mm, 1.7um)"},
"ANALYSIS":{"ANALYSIS_TYPE":"MS"},
"MS":{"MS_COMMENTS":"-","INSTRUMENT_NAME":"Agilent 6550 QTOF","INSTRUMENT_TYPE":"QTOF","MS_TYPE":"ESI","ION_MODE":"NEGATIVE"},
"MS_METABOLITE_DATA":{
"Units":"intensity",
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ID":"","Alignment Value":"","Annotations":"[ C32 H10 N3 O3, mfg=75.10, overall=75.10 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(483.06445, 3751.919)(484.0687, 1088.7784)","Frequency":"12","Mass":"484.0718","Compound Name":"C32 H10 N3 O3","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C27 H37 N8 O6 S5","retention index":"0.8031423","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C27 H37 N8 O6 S5, mfg=87.91, overall=87.91 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(728.1364, 4831.3022)(729.13947, 1725.9276)(730.13605, 1388.115)","Frequency":"13","Mass":"729.1432","Compound Name":"C27 H37 N8 O6 S5","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"(3-Methoxy-4-hydroxyphenyl)ethylene glycol sulfate","retention index":"0.83569986","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"(3-Methoxy-4-hydroxyphenyl)ethylene glycol sulfate [ C9 H12 O7 S, mfg=62.54, db=62.48, overall=62.51, CAS ID=3415-67-6, METLIN ID=1596 ]","CAS Number":"3415-67-6","ChEBI ID":"","CompositeSpectrum":"(263.02283, 3880.04)(264.0257, 890.78)","Frequency":"23","Mass":"264.0301","Compound Name":"(3-Methoxy-4-hydroxyphenyl)ethylene glycol sulfate","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"189.994@0.805","retention index":"0.805","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(188.9867, 5516.33)(189.9842, 875.22)","Frequency":"1","Mass":"189.994","Compound Name":"189.994@0.805","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"917.9826@0.8027093","retention index":"0.8027093","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(916.9753, 1947.67)","Frequency":"2","Mass":"917.9826","Compound Name":"917.9826@0.8027093","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"302.0463@0.8079171","retention index":"0.8079171","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(301.03864, 1623.815)(302.0397, 808.42)","Frequency":"6","Mass":"302.0463","Compound Name":"302.0463@0.8079171","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C8 H14 N3 O2 S","retention index":"0.8102732","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C8 H14 N3 O2 S, mfg=91.97, overall=91.97 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(215.07349, 21601.186)(216.07692, 2269.2354)(217.0773, 999.925)","Frequency":"37","Mass":"216.0806","Compound Name":"C8 H14 N3 O2 S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"297.9869@0.8062204","retention index":"0.8062204","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(296.97977, 3476.957)(297.9851, 722.9)","Frequency":"15","Mass":"297.9869","Compound Name":"297.9869@0.8062204","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C7 H13 N5 O S","retention index":"0.8087651","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C7 H13 N5 O S, mfg=47.62, overall=47.62 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(214.0768, 6371.098)","Frequency":"33","Mass":"215.0842","Compound Name":"C7 H13 N5 O S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"290.1557@0.81339574","retention index":"0.81339574","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(289.14786, 2514.895)","Frequency":"2","Mass":"290.1557","Compound Name":"290.1557@0.81339574","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"352.228@0.8158912","retention index":"0.8158912","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(351.2206, 3484.7217)(352.22354, 1132.5834)","Frequency":"19","Mass":"352.228","Compound Name":"352.228@0.8158912","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C8 H10 O2 S3","retention index":"0.8145774","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C8 H10 O2 S3, mfg=87.61, overall=43.80 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(232.97615, 11495.82)(233.98112, 1475.0256)(234.97476, 1474.4861)","Frequency":"21","Mass":"233.9832","Compound Name":"C8 H10 O2 S3","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"229.0047@0.81730515","retention index":"0.81730515","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(227.99762, 3250.5588)","Frequency":"8","Mass":"229.0047","Compound 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overall=84.70 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(307.1947, 6786.674)(308.19794, 1524.21)","Frequency":"36","Mass":"308.202","Compound Name":"C21 H26 N O","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Halfordinol","retention index":"0.80608374","quantified m/z":"","PubChem ID":"","KEGG ID":"C10596","Alignment Value":"","Annotations":"Halfordinol [ C14 H10 N2 O2, mfg=47.62, db=62.44, overall=55.03, CAS ID=4210-82-6, KEGG ID=C10596, METLIN ID=68416 ]","CAS Number":"4210-82-6","ChEBI ID":"","CompositeSpectrum":"(273.0436, 5176.1567)(274.04395, 1695.4885)(275.0402, 952.45)","Frequency":"11","Mass":"274.0512","Compound Name":"Halfordinol","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Tetradecyl sulfate","retention index":"0.8230049","quantified m/z":"","PubChem ID":"","KEGG ID":"D06882","Alignment Value":"","Annotations":"Tetradecyl sulfate [ C14 H30 O4 S, mfg=98.12, db=98.12, overall=98.12, CAS ID=139-88-8, KEGG ID=D06882, HMP ID=, METLIN ID=2469 ]","CAS Number":"139-88-8","ChEBI ID":"","CompositeSpectrum":"(293.17868, 30570.215)(294.1818, 5000.1523)(295.17654, 1798.9174)","Frequency":"32","Mass":"294.1858","Compound Name":"Tetradecyl sulfate","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C41 H51 N O3 S3","retention index":"0.8230257","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C41 H51 N O3 S3, mfg=88.55, overall=88.55 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(700.29504, 3673.6843)(701.29834, 1632.6748)(702.2979, 990.72)","Frequency":"19","Mass":"701.3027","Compound Name":"C41 H51 N O3 S3","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"324.1975@0.822421","retention index":"0.822421","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(323.19006, 3051.4177)(324.191, 713.3)","Frequency":"12","Mass":"324.1975","Compound Name":"324.1975@0.822421","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C8 H10 O5 S","retention index":"0.8254785","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C8 H10 O5 S, mfg=84.93, overall=84.93 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(217.01762, 12742.403)(218.02098, 1571.0104)(219.01067, 1285.4183)","Frequency":"29","Mass":"218.0248","Compound Name":"C8 H10 O5 S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C13 H28 O4 S","retention index":"0.82554764","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C13 H28 O4 S, mfg=85.27, overall=85.27 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(559.334, 1367.7)(279.1635, 11028.306)(280.16653, 1941.1637)(281.16187, 1678.975)","Frequency":"31","Mass":"280.1709","Compound Name":"C13 H28 O4 S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"2-Hydroxyfelbamate","retention index":"0.8285713","quantified m/z":"","PubChem ID":"","KEGG ID":"C16582","Alignment Value":"","Annotations":"2-Hydroxyfelbamate [ C11 H14 N2 O5, mfg=97.35, db=97.34, overall=97.35, CAS ID=109482-32-8, KEGG ID=C16582, METLIN ID=2655 ]","CAS Number":"109482-32-8","ChEBI ID":"","CompositeSpectrum":"(253.08295, 22255.268)(254.08607, 3339.731)(255.08669, 889.8133)","Frequency":"34","Mass":"254.0902","Compound Name":"2-Hydroxyfelbamate","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C9 H14 O3 S","retention index":"0.82942694","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C9 H14 O3 S, mfg=89.24, overall=89.24 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(201.05785, 16268.45)(202.06114, 1889.4792)(203.06197, 860.6966)","Frequency":"35","Mass":"202.065","Compound Name":"C9 H14 O3 S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C26 H16 Cl N3 O3","retention index":"0.8307251","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C26 H16 Cl N3 O3, mfg=80.70, overall=80.70 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(452.08063, 3603.1538)(453.0826, 1235.644)(454.08136, 1425.52)","Frequency":"23","Mass":"453.0877","Compound Name":"C26 H16 Cl N3 O3","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Hydroquinone - 0.8294034","retention index":"0.8294034","quantified m/z":"","PubChem ID":"","KEGG ID":"C00530","Alignment Value":"","Annotations":"Hydroquinone [ C6 H6 O2, mfg=76.90, db=76.90, overall=76.90, CAS ID=123-31-9, KEGG ID=C00530, HMP ID=HMDB02434, METLIN ID=6681 ]","CAS Number":"123-31-9","ChEBI ID":"","CompositeSpectrum":"(109.02965, 6727.077)(110.032364, 835.59406)","Frequency":"20","Mass":"110.0368","Compound Name":"Hydroquinone - 0.8294034","HMP ID":"HMDB02434","Ionization mode":"-","LMP ID":""},{"Metabolite":"Borreverine","retention index":"0.8314288","quantified m/z":"","PubChem ID":"","KEGG ID":"C09082","Alignment Value":"","Annotations":"Borreverine [ C32 H40 N4, mfg=64.10, db=64.11, overall=64.10, CAS ID=51109-65-0, KEGG ID=C09082, METLIN ID=67413 ]","CAS Number":"51109-65-0","ChEBI ID":"","CompositeSpectrum":"(479.31857, 7098.548)(480.32187, 2289.5103)(481.31058, 1411.4501)","Frequency":"35","Mass":"480.3261","Compound Name":"Borreverine","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Lauryl hydrogen sulfate","retention index":"0.83064514","quantified m/z":"","PubChem ID":"","KEGG ID":"C11166","Alignment Value":"","Annotations":"Lauryl hydrogen sulfate [ C12 H26 O4 S, mfg=98.78, db=98.78, overall=98.78, CAS ID=151-21-3, KEGG ID=C11166, HMP ID=HMDB05004, METLIN ID=58284 ]","CAS Number":"151-21-3","ChEBI ID":"","CompositeSpectrum":"(531.30273, 9404.53)(532.3053, 5344.42)(533.2975, 5433.42)(534.2992, 1112.16)(265.14792, 70449.734)(266.15115, 9730.239)(267.14694, 3551.1685)(268.14886, 1500.63)","Frequency":"37","Mass":"266.1553","Compound Name":"Lauryl hydrogen sulfate","HMP ID":"HMDB05004","Ionization mode":"-","LMP ID":""},{"Metabolite":"Auricularine","retention index":"0.8304261","quantified m/z":"","PubChem ID":"","KEGG ID":"C09043","Alignment Value":"","Annotations":"Auricularine [ C33 H42 N4, mfg=81.41, db=81.42, overall=81.42, CAS ID=73706-32-8, KEGG ID=C09043, METLIN ID=67378 ]","CAS Number":"73706-32-8","ChEBI ID":"","CompositeSpectrum":"(493.33475, 4425.2534)(494.33795, 1552.677)(495.33798, 694.5383)","Frequency":"29","Mass":"494.3418","Compound Name":"Auricularine","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"252.1393@0.83374023","retention index":"0.83374023","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(251.1321, 4616.358)(252.13539, 921.4266)(253.1343, 929.43)","Frequency":"6","Mass":"252.1393","Compound Name":"252.1393@0.83374023","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"136.016@0.8328691","retention index":"0.8328691","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(135.00854, 3466.2712)","Frequency":"8","Mass":"136.016","Compound Name":"136.016@0.8328691","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"754.4475@0.831775","retention index":"0.831775","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(753.4403, 2870.2092)(754.4432, 1488.705)(755.44226, 1204.4099)","Frequency":"14","Mass":"754.4475","Compound Name":"754.4475@0.831775","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"cholesterol sulfate","retention index":"0.831861","quantified m/z":"","PubChem ID":"","KEGG ID":"C18043","Alignment Value":"","Annotations":"cholesterol sulfate [ C27 H46 O4 S, mfg=98.53, db=98.53, overall=98.53, CAS ID=1256-86-6, Lipid ID=LMST05020016, KEGG ID=C18043, HMP ID=HMDB00653, METLIN ID=5625 ]","CAS Number":"1256-86-6","ChEBI ID":"","CompositeSpectrum":"(931.6148, 5850.689)(932.6179, 3551.0305)(933.6185, 2088.5105)(934.6188, 1146.7174)(465.30396, 230400.67)(466.30722, 69277.04)(467.30713, 19268.932)(468.3077, 4121.608)(469.30948, 757.7528)","Frequency":"37","Mass":"466.3113","Compound Name":"cholesterol sulfate","HMP ID":"HMDB00653","Ionization mode":"-","LMP ID":"LMST05020016"},{"Metabolite":"253.9511@0.833","retention index":"0.833","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(252.9438, 1361.73)","Frequency":"1","Mass":"253.9511","Compound Name":"253.9511@0.833","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"464.2959@0.8341773","retention index":"0.8341773","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(463.289, 2831.594)(464.2919, 1083.21)","Frequency":"26","Mass":"464.2959","Compound Name":"464.2959@0.8341773","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"225.8736@0.8371386","retention index":"0.8371386","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(224.86624, 3015.7478)","Frequency":"14","Mass":"225.8736","Compound Name":"225.8736@0.8371386","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Etioporphyrin III","retention index":"0.8326201","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"Etioporphyrin III [ C32 H38 N4, mfg=74.49, db=74.50, overall=74.50, HMP ID=HMDB00616, METLIN ID=5589 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(477.3038, 5155.526)(478.30728, 1744.6292)","Frequency":"29","Mass":"478.3112","Compound Name":"Etioporphyrin III","HMP ID":"HMDB00616","Ionization mode":"-","LMP ID":""},{"Metabolite":"294.9545@0.8331245","retention index":"0.8331245","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(293.9472, 1779.7041)","Frequency":"5","Mass":"294.9545","Compound Name":"294.9545@0.8331245","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"2,3-Dihydroxybenzoic acid","retention index":"0.832319","quantified m/z":"","PubChem ID":"","KEGG ID":"C00196","Alignment Value":"","Annotations":"2,3-Dihydroxybenzoic acid [ C7 H6 O4, mfg=99.20, db=99.20, overall=99.20, CAS ID=303-38-8, KEGG ID=C00196, METLIN ID=3276 ]","CAS Number":"303-38-8","ChEBI ID":"","CompositeSpectrum":"(307.0465, 1340.12)(153.0194, 55887.67)(154.02228, 4648.4043)(155.02486, 1059.5533)(135.00868, 3986.794)(136.0115, 711.5)","Frequency":"30","Mass":"154.0265","Compound Name":"2,3-Dihydroxybenzoic acid","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C37 H33 N8 O2 S","retention index":"0.83254623","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C37 H33 N8 O2 S, mfg=92.03, overall=92.03 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(652.23706, 5756.5747)(653.2397, 2644.0986)(654.2402, 1198.0616)","Frequency":"36","Mass":"653.2443","Compound Name":"C37 H33 N8 O2 S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C26 H42 N6 O4 S","retention index":"0.8327788","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C26 H42 N6 O4 S, mfg=96.29, overall=96.29 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(533.2911, 6564.1255)(534.29443, 2121.0757)(535.2941, 830.8373)","Frequency":"33","Mass":"534.2984","Compound Name":"C26 H42 N6 O4 S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"954.6045@0.8326729","retention index":"0.8326729","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(953.5969, 4497.05)(954.5996, 2865.013)(955.6009, 1535.434)","Frequency":"27","Mass":"954.6045","Compound Name":"954.6045@0.8326729","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C6 H10 N3 O2 S","retention index":"0.8353242","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C6 H10 N3 O2 S, mfg=91.15, overall=91.15 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(187.04208, 31407.268)(188.04547, 2760.1064)(189.04668, 1251.6775)","Frequency":"26","Mass":"188.0494","Compound Name":"C6 H10 N3 O2 S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"264.1392@0.8377153","retention index":"0.8377153","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(263.13156, 3047.814)(264.13477, 817.645)","Frequency":"5","Mass":"264.1392","Compound Name":"264.1392@0.8377153","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C25 H41 Cl N6 O2 S","retention index":"0.8344926","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C25 H41 Cl N6 O2 S, mfg=97.38, overall=97.38 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(523.26227, 3640.6267)(524.2655, 1146.2207)(525.26013, 1504.9459)(526.26196, 486.57)","Frequency":"30","Mass":"524.2698","Compound Name":"C25 H41 Cl N6 O2 S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"278.8921@0.834662","retention index":"0.834662","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(277.88394, 1447.75)","Frequency":"3","Mass":"278.8921","Compound Name":"278.8921@0.834662","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C26 H47 O10 S","retention index":"0.83610284","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C26 H47 O10 S, mfg=92.89, overall=92.89 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(550.2811, 6346.7495)(551.2845, 2110.2178)(552.2858, 886.2672)","Frequency":"34","Mass":"551.2884","Compound Name":"C26 H47 O10 S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C7 H8 O6 S","retention index":"0.8318672","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C7 H8 O6 S, mfg=88.68, overall=88.68 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(218.9969, 11971.215)(219.99991, 1676.9099)(220.99614, 1276.8234)","Frequency":"9","Mass":"220.0043","Compound Name":"C7 H8 O6 S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C7 H13 N4 S4","retention index":"0.8353064","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C7 H13 N4 S4, mfg=91.60, overall=91.60 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(279.995, 6482.716)(280.9968, 1123.2708)(281.99258, 1174.4249)","Frequency":"26","Mass":"281.0027","Compound Name":"C7 H13 N4 S4","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C15 H13 Cl 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3293.7122)(382.23468, 1082.6599)","Frequency":"19","Mass":"382.2385","Compound Name":"C24 H32 N O3","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Cucurbitacin S","retention index":"0.84243673","quantified m/z":"","PubChem ID":"","KEGG ID":"C08806","Alignment Value":"","Annotations":"Cucurbitacin S [ C30 H42 O6, mfg=72.76, db=72.78, overall=72.77, Lipid ID=LMST01010116, KEGG ID=C08806, METLIN ID=41679 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(497.2936, 9418.643)(498.29675, 3029.1428)(499.29745, 1480.3593)(479.28342, 4999.156)(480.28665, 1970.1832)","Frequency":"23","Mass":"498.301","Compound Name":"Cucurbitacin S","HMP ID":"","Ionization mode":"-","LMP ID":"LMST01010116"},{"Metabolite":"C9 H8 O6 S","retention index":"0.8428184","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C9 H8 O6 S, mfg=86.37, overall=86.37 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(242.9969, 16014.767)(244.00023, 2301.9648)(244.99979, 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9302.525)(369.9801, 994.78326)","Frequency":"36","Mass":"369.9837","Compound Name":"C16 H4 N O10","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"229.0048@0.8628914","retention index":"0.8628914","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(227.99722, 3539.3867)(229.00061, 915.305)","Frequency":"10","Mass":"229.0048","Compound Name":"229.0048@0.8628914","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C7 H7 N O6 S","retention index":"0.85929686","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C7 H7 N O6 S, mfg=82.75, overall=82.75 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(231.99205, 15820.703)(232.99683, 2296.7368)(233.9917, 1672.25)","Frequency":"15","Mass":"232.9992","Compound Name":"C7 H7 N O6 S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"194.0577@0.8674656","retention 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5678.7983)(243.05246, 1638.98)","Frequency":"17","Mass":"243.0552","Compound Name":"C16 H7 N2 O","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"384.9529@0.8846847","retention index":"0.8846847","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(383.94525, 1957.2014)","Frequency":"7","Mass":"384.9529","Compound Name":"384.9529@0.8846847","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"1,5-Naphthalene diisocyanate","retention index":"0.8817621","quantified m/z":"","PubChem ID":"","KEGG ID":"C19464","Alignment Value":"","Annotations":"1,5-Naphthalene diisocyanate [ C12 H6 N2 O2, mfg=47.50, db=69.84, overall=58.67, CAS ID=3173-72-6, KEGG ID=C19464, METLIN ID=73158 ]","CAS Number":"3173-72-6","ChEBI ID":"","CompositeSpectrum":"(491.03143, 21710.025)(492.03455, 6240.5444)(493.03046, 3897.3313)(494.03284, 1386.13)(245.0125, 544276.06)(246.0156, 58176.055)(247.00772, 43457.16)(248.01064, 4649.4824)(249.0086, 1044.06)","Frequency":"32","Mass":"246.0198","Compound Name":"1,5-Naphthalene diisocyanate","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C19 H5 N4 O S3","retention index":"0.8836112","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C19 H5 N4 O S3, mfg=89.61, overall=89.61 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(399.95532, 6885.535)(400.95755, 2051.9795)(401.95505, 1079.0369)","Frequency":"23","Mass":"400.9625","Compound Name":"C19 H5 N4 O S3","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C15 H4 N4 O8","retention index":"0.8830646","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C15 H4 N4 O8, mfg=75.62, overall=75.62 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(366.99606, 4408.781)(367.99823, 1077.358)","Frequency":"13","Mass":"368.0032","Compound Name":"C15 H4 N4 O8","HMP ID":"","Ionization mode":"-","LMP 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overall=63.08, CAS ID=7326-19-4, KEGG ID=C05607, METLIN ID=63106 ]","CAS Number":"7326-19-4","ChEBI ID":"","CompositeSpectrum":"(165.0553, 7900.4)(166.05602, 1386.6587)(147.04466, 1102.7799)","Frequency":"17","Mass":"166.0623","Compound Name":"D-(+)-3-Phenyllactic acid","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"342.9566@0.88616157","retention index":"0.88616157","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(341.9489, 1784.2612)(342.95862, 852.18506)","Frequency":"8","Mass":"342.9566","Compound Name":"342.9566@0.88616157","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C18 H3 N4 O S3","retention index":"0.8846239","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C18 H3 N4 O S3, mfg=94.25, overall=94.25 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(385.93985, 24265.236)(386.94174, 5861.1396)(387.9391, 3054.0447)(388.94098, 547.868)","Frequency":"28","Mass":"386.9474","Compound Name":"C18 H3 N4 O S3","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"1042.1068@0.885","retention index":"0.885","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1041.0995, 1547.7)","Frequency":"1","Mass":"1042.1068","Compound Name":"1042.1068@0.885","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C7 H8 N3 O8 S2","retention index":"0.88425505","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C7 H8 N3 O8 S2, mfg=97.90, overall=97.90 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(324.96854, 22261.066)(325.9711, 2567.4626)(326.9663, 2502.6348)","Frequency":"8","Mass":"325.976","Compound Name":"C7 H8 N3 O8 S2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C18 H25 N4 O11 S2","retention index":"0.88450176","quantified m/z":"","PubChem 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ID":"","CompositeSpectrum":"(534.9953, 4314.882)(535.9982, 1082.2616)(536.9941, 806.32)(266.99435, 17625.127)(267.9978, 2191.6926)(268.98544, 2915.971)(248.9868, 1365.27)","Frequency":"30","Mass":"268.0015","Compound Name":"C7 H4 N6 O4 S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"543.2981@0.9459197","retention index":"0.9459197","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(542.2904, 2971.5564)(543.2935, 1292.6113)","Frequency":"9","Mass":"543.2981","Compound Name":"543.2981@0.9459197","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"96.9596@0.8969782","retention index":"0.8969782","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(95.95223, 53108.22)(96.96, 7727.763)(97.9488, 4733.4204)","Frequency":"6","Mass":"96.9596","Compound Name":"96.9596@0.8969782","HMP 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ID":"","KEGG ID":"C14302","Alignment Value":"","Annotations":"Dinoseb [ C10 H12 N2 O5, mfg=98.12, db=98.12, overall=98.12, CAS ID=88-85-7, KEGG ID=C14302, METLIN ID=69953 ]","CAS Number":"88-85-7","ChEBI ID":"","CompositeSpectrum":"(515.1184, 719.07)(239.0673, 37066.188)(240.07059, 4619.8774)(241.0702, 1320.4535)","Frequency":"36","Mass":"240.0746","Compound Name":"Dinoseb","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C19 H32 O3 S","retention index":"0.97998506","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C19 H32 O3 S, mfg=99.20, overall=99.20 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(679.4068, 2861.125)(680.4093, 3229.27)(681.4054, 1956.35)(339.19965, 52782.734)(340.20297, 11329.604)(341.20047, 3562.8938)(342.20203, 1129.7567)","Frequency":"31","Mass":"340.207","Compound Name":"C19 H32 O3 S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"239.9702@0.968","retention index":"0.968","quantified 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mode":"-","LMP ID":""},{"Metabolite":"5-Sulfosalicylic acid - 0.97004646","retention index":"0.97004646","quantified m/z":"","PubChem ID":"","KEGG ID":"C16199","Alignment Value":"","Annotations":"5-Sulfosalicylic acid [ C7 H6 O6 S, mfg=82.90, db=82.88, overall=82.89, KEGG ID=C16199, HMP ID=HMDB11725, METLIN ID=62454 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(216.98123, 28062.303)(217.98442, 3336.3562)(218.97514, 3218.7422)","Frequency":"15","Mass":"217.9885","Compound Name":"5-Sulfosalicylic acid - 0.97004646","HMP ID":"HMDB11725","Ionization mode":"-","LMP ID":""},{"Metabolite":"255.0201@0.97237945","retention index":"0.97237945","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(254.01308, 1952.89)","Frequency":"4","Mass":"255.0201","Compound Name":"255.0201@0.97237945","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C23 H26 Cl N2 S","retention 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Number":"","ChEBI ID":"","CompositeSpectrum":"(651.3749, 3445.6016)(652.37836, 2544.5188)(653.37695, 2214.1433)(654.3779, 1524.53)(361.16214, 594.295)(325.18423, 103546.3)(326.1874, 21427.104)(327.18448, 5449.3296)(328.18536, 1413.9805)(329.1854, 927.58)","Frequency":"37","Mass":"326.1914","Compound Name":"C18 H30 O3 S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Naringin","retention index":"0.986263","quantified m/z":"","PubChem ID":"","KEGG ID":"C09789","Alignment Value":"","Annotations":"Naringin [ C27 H32 O14, mfg=51.26, db=51.27, overall=51.26, Lipid ID=LMPK12140235, KEGG ID=C09789, METLIN ID=52723 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(579.1697, 3666.3625)(580.17267, 1281.4113)(581.1688, 940.83606)","Frequency":"28","Mass":"580.1764","Compound Name":"Naringin","HMP ID":"","Ionization mode":"-","LMP ID":"LMPK12140235"},{"Metabolite":"Butein 4''-arabinosyl-(1-4)-galactoside","retention index":"0.9921207","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"Butein 4''-arabinosyl-(1-4)-galactoside [ C26 H30 O14, mfg=59.30, db=59.31, overall=59.31, Lipid ID=LMPK12120103, METLIN ID=51908 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(565.15405, 4779.3843)(566.1566, 1515.1388)(567.1538, 913.0913)","Frequency":"25","Mass":"566.1613","Compound Name":"Butein 4''-arabinosyl-(1-4)-galactoside","HMP ID":"","Ionization mode":"-","LMP ID":"LMPK12120103"},{"Metabolite":"C17 H28 O3 S","retention index":"0.9934915","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C17 H28 O3 S, mfg=98.70, overall=98.70 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(623.34344, 3160.9636)(624.34686, 3494.22)(625.3455, 1654.69)(311.16852, 99188.17)(312.17175, 19325.521)(313.16855, 5092.548)(314.16956, 1468.4307)(315.1713, 946.39)","Frequency":"36","Mass":"312.1758","Compound Name":"C17 H28 O3 S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"372.9318@0.99197525","retention index":"0.99197525","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(371.92416, 4155.9976)(372.92642, 1092.4542)","Frequency":"9","Mass":"372.9318","Compound Name":"372.9318@0.99197525","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C13 H14 N9","retention index":"0.99217457","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C13 H14 N9, mfg=85.94, overall=85.94 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(295.1299, 18356.285)(296.1331, 3171.965)","Frequency":"36","Mass":"296.1372","Compound Name":"C13 H14 N9","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C8 H8 O6 S","retention index":"0.994699","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C8 H8 O6 S, mfg=99.47, overall=49.74 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(463.0006, 2355.5256)(230.99696, 113070.766)(232.0001, 11813.597)(232.99446, 6126.8745)(233.99895, 849.4041)","Frequency":"37","Mass":"232.0045","Compound Name":"C8 H8 O6 S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"485.9893@0.99429214","retention index":"0.99429214","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(484.9822, 11871.183)(485.98557, 2405.0889)(486.98212, 1759.614)","Frequency":"9","Mass":"485.9893","Compound Name":"485.9893@0.99429214","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"1176.7814@0.99556535","retention index":"0.99556535","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1211.7509, 1937.549)(1212.7538, 1807.7)(1213.7518, 1829.9967)(1175.7742, 14781.554)(1176.7773, 11581.57)(1177.7808, 5071.4404)(1178.7834, 1867.4934)(1179.7877, 714.95996)","Frequency":"29","Mass":"1176.7814","Compound Name":"1176.7814@0.99556535","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"269.0358@0.996","retention index":"0.996","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(268.0285, 1853.22)","Frequency":"1","Mass":"269.0358","Compound Name":"269.0358@0.996","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"96.9595@0.95494","retention index":"0.95494","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(95.95215, 1838.905)","Frequency":"2","Mass":"96.9595","Compound Name":"96.9595@0.95494","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C3 H8 N O S2","retention index":"0.99754703","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C3 H8 N O S2, mfg=45.55, overall=45.55 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(136.99687, 6963.5693)","Frequency":"28","Mass":"138.0042","Compound Name":"C3 H8 N O S2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"916.6052@0.99941516","retention index":"0.99941516","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(915.5977, 4887.2666)(916.60126, 2963.7068)(917.6044, 1448.015)(918.6095, 534.99)","Frequency":"25","Mass":"916.6052","Compound Name":"916.6052@0.99941516","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C16 H26 O3 S","retention index":"1.0040077","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C16 H26 O3 S, mfg=98.99, overall=98.99 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(297.153, 31836.654)(298.1561, 5972.099)(299.1525, 1849.5485)(300.15405, 789.52)","Frequency":"34","Mass":"298.1602","Compound Name":"C16 H26 O3 S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C9 H20 O S3","retention index":"1.0176224","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C9 H20 O S3, mfg=77.06, overall=77.06 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(239.06065, 11439.244)(240.06145, 2659.7468)(241.05833, 1804.8074)","Frequency":"36","Mass":"240.0674","Compound Name":"C9 H20 O S3","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C17 H25 N O6","retention index":"1.0072627","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C17 H25 N O6, mfg=99.52, overall=99.52 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(338.16077, 34668.05)(339.16412, 7007.945)(340.16666, 1325.7799)","Frequency":"37","Mass":"339.168","Compound Name":"C17 H25 N O6","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"1256.7062@1.0083172","retention index":"1.0083172","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1255.6991, 4236.717)(1256.7028, 3358.2278)(1257.6997, 5058.093)(1258.7021, 3740.407)(1259.7057, 1937.2067)","Frequency":"15","Mass":"1256.7062","Compound Name":"1256.7062@1.0083172","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"1272.7@1.008411","retention index":"1.008411","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1271.6936, 3509.7097)(1272.697, 2884.2527)(1273.6947, 4120.144)(1274.6962, 3074.7424)(1275.7002, 1382.1533)","Frequency":"7","Mass":"1272.7","Compound Name":"1272.7@1.008411","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C6 H14 N3 S3","retention index":"1.0081468","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C6 H14 N3 S3, mfg=75.92, overall=75.92 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(223.02849, 14755.265)(224.02917, 3263.6755)(225.02519, 2124.4321)(226.0296, 442.61)","Frequency":"23","Mass":"224.0358","Compound Name":"C6 H14 N3 S3","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Ribonic acid","retention index":"1.0155679","quantified m/z":"","PubChem ID":"","KEGG ID":"C01685","Alignment Value":"","Annotations":"Ribonic acid [ C5 H10 O6, mfg=63.34, db=63.35, overall=63.34, CAS ID=17812-24-7, Lipid ID=LMFA01050411, KEGG ID=C01685, HMP ID=HMDB00867, METLIN ID=3290 ]","CAS Number":"17812-24-7","ChEBI ID":"","CompositeSpectrum":"(165.04082, 10985.417)(166.04344, 1666.2295)(167.03735, 1305.9146)","Frequency":"31","Mass":"166.0481","Compound Name":"Ribonic acid","HMP ID":"HMDB00867","Ionization mode":"-","LMP ID":"LMFA01050411"},{"Metabolite":"314.0856@1.0111252","retention index":"1.0111252","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(313.07837, 6872.7886)(314.0791, 2068.8909)(315.07706, 1501.8763)(316.0776, 387.15)","Frequency":"23","Mass":"314.0856","Compound Name":"314.0856@1.0111252","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"meso-Tartaric acid","retention index":"1.0218455","quantified m/z":"","PubChem ID":"","KEGG ID":"C00552","Alignment Value":"","Annotations":"meso-Tartaric acid [ C4 H6 O6, mfg=47.62, db=54.08, overall=50.85, CAS ID=147-73-9, KEGG ID=C00552, METLIN ID=63253 ]","CAS Number":"147-73-9","ChEBI ID":"","CompositeSpectrum":"(299.02838, 2315.23)(300.03174, 1052.815)(184.98584, 830.42505)(149.00964, 5073.647)(150.01585, 1027.5958)(151.00723, 949.604)(130.9985, 4618.43)","Frequency":"31","Mass":"150.0169","Compound Name":"meso-Tartaric acid","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"1211.2144@1.01","retention index":"1.01","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1210.207, 4703.66)(1211.2064, 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3897.8467)(429.2114, 1245.975)","Frequency":"6","Mass":"429.2154","Compound Name":"429.2154@1.0616693","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"223.0845@1.0625767","retention index":"1.0625767","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(222.078, 1640.26)","Frequency":"5","Mass":"223.0845","Compound Name":"223.0845@1.0625767","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"92.0295@1.0392537","retention index":"1.0392537","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(91.02215, 3131.8484)(92.0255, 1067.475)","Frequency":"15","Mass":"92.0295","Compound Name":"92.0295@1.0392537","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"574.9345@1.0634333","retention index":"1.0634333","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment 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12140.853)(356.26706, 3508.3215)","Frequency":"21","Mass":"356.271","Compound Name":"5?-Chola-7,9(11)-dien-24-oic Acid","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"5alpha-Androstan-17beta-ol propionate","retention index":"1.0651481","quantified m/z":"","PubChem ID":"","KEGG ID":"C15373","Alignment Value":"","Annotations":"5alpha-Androstan-17beta-ol propionate [ C22 H36 O2, mfg=83.15, db=83.11, overall=83.13, KEGG ID=C15373, METLIN ID=70845 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(331.2635, 11280.521)(332.26727, 2776.2542)","Frequency":"29","Mass":"332.2708","Compound Name":"5alpha-Androstan-17beta-ol propionate","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"2E-Eicosenoic acid","retention index":"1.0661881","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"2E-Eicosenoic acid [ C20 H38 O2, mfg=73.25, db=73.25, overall=73.25, CAS ID=26764-41-0, HMP ID=HMDB02231, METLIN ID=6563 ]","CAS 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1145.762)","Frequency":"27","Mass":"374.1086","Compound Name":"374.1086@1.068482","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"179.8517@1.0621138","retention index":"1.0621138","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(178.84431, 40273.87)(179.84456, 4577.682)(180.84166, 41143.53)(181.84242, 4495.4473)","Frequency":"27","Mass":"179.8517","Compound Name":"179.8517@1.0621138","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"11(Z),14(Z)-Eicosadienoic Acid","retention index":"1.0672239","quantified m/z":"","PubChem ID":"","KEGG ID":"C16525","Alignment Value":"","Annotations":"11(Z),14(Z)-Eicosadienoic Acid [ C20 H36 O2, mfg=81.54, db=81.45, overall=81.49, CAS ID=2091-39-6, KEGG ID=C16525, METLIN ID=62964 ]","CAS Number":"2091-39-6","ChEBI ID":"","CompositeSpectrum":"(307.2637, 6923.081)(308.26752, 1777.3966)","Frequency":"31","Mass":"308.2709","Compound Name":"11(Z),14(Z)-Eicosadienoic Acid","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"17beta-Hydroxy-4,4,17-trimethylandrost-5-en-3-one","retention index":"1.0677586","quantified m/z":"","PubChem ID":"","KEGG ID":"C15413","Alignment Value":"","Annotations":"17beta-Hydroxy-4,4,17-trimethylandrost-5-en-3-one [ C22 H34 O2, mfg=80.38, db=80.42, overall=80.40, KEGG ID=C15413, METLIN ID=70882 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(659.5042, 925.36)(365.2262, 1099.09)(329.24738, 53055.438)(330.25153, 11841.607)","Frequency":"33","Mass":"330.2544","Compound Name":"17beta-Hydroxy-4,4,17-trimethylandrost-5-en-3-one","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Topotecan","retention index":"1.0662354","quantified m/z":"","PubChem ID":"","KEGG ID":"C11158","Alignment Value":"","Annotations":"Topotecan [ C23 H23 N3 O5, db=31.01, overall=31.01, CAS ID=123948-87-8, KEGG ID=C11158, METLIN ID=68881 ]","CAS Number":"123948-87-8","ChEBI ID":"","CompositeSpectrum":"(420.15753, 3097.515)(421.16333, 1570.3826)(422.16852, 4364.025)(423.1748, 952.2)(424.1704, 3822.65)","Frequency":"14","Mass":"421.1641","Compound Name":"Topotecan","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"17-Methyl-5alpha-androstane-11beta,17beta-diol","retention index":"1.068426","quantified m/z":"","PubChem ID":"","KEGG ID":"C15399","Alignment Value":"","Annotations":"17-Methyl-5alpha-androstane-11beta,17beta-diol [ C20 H34 O2, mfg=80.69, db=80.71, overall=80.70, KEGG ID=C15399, METLIN ID=70868 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(305.24734, 18134.045)(306.25095, 3803.3008)","Frequency":"36","Mass":"306.255","Compound Name":"17-Methyl-5alpha-androstane-11beta,17beta-diol","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"L-Homotyrosine","retention index":"1.0673876","quantified m/z":"","PubChem ID":"","KEGG ID":"C18622","Alignment Value":"","Annotations":"L-Homotyrosine [ C10 H13 N O3, mfg=78.41, db=78.41, overall=78.41, KEGG ID=C18622, METLIN ID=72416 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(194.08235, 11759.095)(195.0869, 1674.9723)(196.0716, 686.45)","Frequency":"28","Mass":"195.0897","Compound Name":"L-Homotyrosine","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Stearic acid","retention index":"1.0680251","quantified m/z":"","PubChem ID":"","KEGG ID":"C01530","Alignment Value":"","Annotations":"Stearic acid [ C18 H36 O2, mfg=97.26, db=97.27, overall=97.26, CAS ID=57-11-4, Lipid ID=LMFA01010018, KEGG ID=C01530, HMP ID=HMDB00827, METLIN ID=189 ]","CAS Number":"57-11-4","ChEBI ID":"","CompositeSpectrum":"(283.26346, 47194.633)(284.26688, 9563.746)(285.26874, 1467.3813)","Frequency":"37","Mass":"284.2713","Compound Name":"Stearic acid","HMP ID":"HMDB00827","Ionization mode":"-","LMP ID":"LMFA01010018"},{"Metabolite":"C14 H2 N O3","retention index":"1.0690342","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C14 H2 N O3, mfg=67.17, overall=67.17 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(230.99675, 8661.134)(231.99878, 2267.3665)","Frequency":"18","Mass":"232.004","Compound Name":"C14 H2 N O3","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"376.1076@1.0594141","retention index":"1.0594141","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(375.10016, 4827.011)(376.1066, 1277.1361)","Frequency":"17","Mass":"376.1076","Compound Name":"376.1076@1.0594141","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C18 H25 Cl2 N6","retention index":"1.0680064","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C18 H25 Cl2 N6, mfg=79.03, overall=79.03 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(430.1178, 778.57)(394.14334, 10096.495)(395.15616, 3390.3071)(396.13992, 8962.58)(397.1435, 2371.4814)(398.13702, 1418.0654)","Frequency":"26","Mass":"395.1503","Compound Name":"C18 H25 Cl2 N6","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"6alpha-Methylprogesterone","retention index":"1.0695748","quantified m/z":"","PubChem ID":"","KEGG ID":"C14586","Alignment Value":"","Annotations":"6alpha-Methylprogesterone [ C22 H32 O2, mfg=85.00, db=84.99, overall=85.00, CAS ID=903-71-9, KEGG ID=C14586, METLIN ID=70181 ]","CAS Number":"903-71-9","ChEBI ID":"","CompositeSpectrum":"(655.47266, 4229.6353)(656.4746, 2141.0535)(657.4824, 1499.29)(658.4772, 514.31)(363.20996, 3395.4883)(364.21408, 1331.9312)(365.2033, 3305.895)(327.23294, 518962.66)(328.2362, 121912.98)","Frequency":"33","Mass":"328.2403","Compound Name":"6alpha-Methylprogesterone","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C24 H24 N4 O","retention index":"1.0689017","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C24 H24 N4 O, mfg=83.44, overall=83.44 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(419.16745, 1277.87)(383.18854, 10413.6)(384.19144, 3415.2463)(385.1926, 1346.2699)","Frequency":"35","Mass":"384.1961","Compound Name":"C24 H24 N4 O","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"2-Ethylhexyl-4-hydroxybenzoate","retention index":"1.0684062","quantified m/z":"","PubChem ID":"","KEGG ID":"C14716","Alignment Value":"","Annotations":"2-Ethylhexyl-4-hydroxybenzoate [ C15 H22 O3, mfg=47.61, db=47.61, overall=47.61, CAS ID=5153-25-3, KEGG ID=C14716, METLIN ID=70284 ]","CAS Number":"5153-25-3","ChEBI ID":"","CompositeSpectrum":"(535.2817, 1162.9199)(499.30603, 986.38495)(249.14967, 12853.8955)","Frequency":"32","Mass":"250.157","Compound Name":"2-Ethylhexyl-4-hydroxybenzoate","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Arachidonic Acid (peroxide free)","retention index":"1.0694298","quantified m/z":"","PubChem ID":"","KEGG ID":"C00219","Alignment Value":"","Annotations":"Arachidonic Acid (peroxide free) [ C20 H32 O2, mfg=85.54, db=85.51, overall=85.53, CAS ID=506-32-1, Lipid ID=LMFA01030001, KEGG ID=C00219, HMP ID=HMDB01043, METLIN ID=193 ]","CAS Number":"506-32-1","ChEBI ID":"","CompositeSpectrum":"(303.233, 194975.98)(304.23624, 43708.96)","Frequency":"37","Mass":"304.2404","Compound Name":"Arachidonic Acid (peroxide free)","HMP ID":"HMDB01043","Ionization mode":"-","LMP ID":"LMFA01030001"},{"Metabolite":"Petroselinic acid","retention index":"1.0698535","quantified m/z":"","PubChem ID":"","KEGG ID":"C08363","Alignment Value":"","Annotations":"Petroselinic acid [ C18 H34 O2, mfg=86.24, db=86.23, overall=86.23, CAS ID=593-39-5, Lipid ID=LMFA01030066, KEGG ID=C08363, HMP ID=HMDB02080, METLIN ID=3553 ]","CAS Number":"593-39-5","ChEBI ID":"","CompositeSpectrum":"(563.5028, 2207.541)(564.5063, 1354.965)(565.5167, 1622.316)(281.2487, 192760.19)(282.25186, 38102.426)","Frequency":"36","Mass":"282.2557","Compound Name":"Petroselinic acid","HMP ID":"HMDB02080","Ionization mode":"-","LMP ID":"LMFA01030066"},{"Metabolite":"1583.306@1.0707158","retention index":"1.0707158","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1582.2991, 1915.2324)(1583.2976, 1256.0825)(1584.2979, 870.37665)","Frequency":"4","Mass":"1583.306","Compound Name":"1583.306@1.0707158","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C28 H22 N O2","retention index":"1.0715423","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C28 H22 N O2, mfg=66.61, overall=33.31 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(403.15854, 2637.436)(404.16153, 1141.9833)","Frequency":"8","Mass":"404.1677","Compound Name":"C28 H22 N O2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C18 H31 Cl2 O4 S2","retention index":"1.0698133","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C18 H31 Cl2 O4 S2, mfg=65.54, overall=65.54 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(444.09265, 4727.0425)(445.09613, 1742.5844)(446.10202, 3974.6516)","Frequency":"18","Mass":"445.0997","Compound Name":"C18 H31 Cl2 O4 S2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C34 H20 N9 O","retention index":"1.0722692","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C34 H20 N9 O, mfg=76.09, overall=76.09 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(569.1715, 2878.2349)(570.1746, 1098.2964)","Frequency":"21","Mass":"570.1779","Compound Name":"C34 H20 N9 O","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C26 H24 N O2","retention index":"1.0705452","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C26 H24 N O2, mfg=79.82, overall=79.82 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(417.15088, 1528.71)(418.1489, 1182.0)(381.1737, 18448.197)(382.17615, 5857.182)","Frequency":"35","Mass":"382.1809","Compound Name":"C26 H24 N O2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Mibolerone","retention index":"1.0733768","quantified m/z":"","PubChem ID":"","KEGG ID":"C14255","Alignment Value":"","Annotations":"Mibolerone [ C20 H30 O2, mfg=85.70, db=85.68, overall=85.69, CAS ID=3704-09-4, KEGG ID=C14255, METLIN ID=69915 ]","CAS Number":"9/4/3704","ChEBI ID":"","CompositeSpectrum":"(639.4232, 1306.26)(603.4382, 971.1871)(337.19556, 1518.9567)(301.21735, 51314.27)(302.22064, 11268.579)","Frequency":"34","Mass":"302.2246","Compound Name":"Mibolerone","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"419.0886@1.07249","retention index":"1.07249","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(418.08087, 3722.7827)(419.08124, 1631.225)(420.07944, 3773.3186)(421.07892, 1112.655)","Frequency":"16","Mass":"419.0886","Compound Name":"419.0886@1.07249","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"443.0899@1.0700989","retention index":"1.0700989","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(442.0828, 3843.337)(443.09363, 1666.4792)(444.09314, 6639.102)(445.09613, 2222.4067)(446.10046, 5731.357)(447.1038, 2831.75)(448.1088, 2918.22)","Frequency":"18","Mass":"443.0899","Compound Name":"443.0899@1.0700989","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"532.9931@1.0687308","retention index":"1.0687308","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(531.98645, 5826.0728)(532.9881, 1745.5549)(533.9937, 4015.3376)(534.99194, 1208.79)(535.9974, 2281.78)","Frequency":"4","Mass":"532.9931","Compound Name":"532.9931@1.0687308","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"1580.3066@1.0714948","retention index":"1.0714948","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1579.3, 1252.5684)(1580.2988, 1292.3376)(1581.2986, 1244.5693)(1582.298, 796.445)(1583.2969, 449.32)","Frequency":"13","Mass":"1580.3066","Compound Name":"1580.3066@1.0714948","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"375.1261@1.073","retention index":"1.073","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(374.1188, 2902.16)","Frequency":"1","Mass":"375.1261","Compound Name":"375.1261@1.073","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Chaulmoogric acid","retention index":"1.0733137","quantified m/z":"","PubChem ID":"","KEGG ID":"C08282","Alignment Value":"","Annotations":"Chaulmoogric acid [ C18 H32 O2, mfg=86.20, db=86.19, overall=86.19, CAS ID=29106-32-9, KEGG ID=C08282, METLIN ID=66882 ]","CAS Number":"29106-32-9","ChEBI ID":"","CompositeSpectrum":"(559.47144, 3061.771)(560.47516, 2584.05)(561.4873, 2901.24)(562.4929, 1482.4)(563.5035, 2880.12)(279.23315, 207409.95)(280.23633, 40325.734)","Frequency":"35","Mass":"280.2405","Compound Name":"Chaulmoogric acid","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C25 H12 N2 S","retention index":"1.0729809","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C25 H12 N2 S, mfg=57.96, overall=57.96 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(371.06573, 5419.1025)(372.06653, 2352.5132)","Frequency":"18","Mass":"372.0732","Compound Name":"C25 H12 N2 S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"374.0529@1.0749484","retention index":"1.0749484","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(373.04578, 3833.479)(374.04614, 1513.218)(375.04474, 1264.88)","Frequency":"30","Mass":"374.0529","Compound Name":"374.0529@1.0749484","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"530.9862@1.0702474","retention index":"1.0702474","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(529.9785, 3682.0525)(530.9852, 1248.8087)(531.986, 5410.8716)(532.9883, 1746.0548)(533.99164, 3623.9875)(534.99414, 1109.1525)(535.99725, 1925.0549)","Frequency":"18","Mass":"530.9862","Compound Name":"530.9862@1.0702474","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"551.2249@1.075","retention index":"1.075","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(550.2176, 1162.2)","Frequency":"1","Mass":"551.2249","Compound Name":"551.2249@1.075","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Palmitic acid","retention index":"1.0750768","quantified m/z":"","PubChem ID":"","KEGG ID":"C00249","Alignment Value":"","Annotations":"Palmitic acid [ C16 H32 O2, mfg=98.97, db=98.97, overall=98.97, CAS ID=57-10-3, Lipid ID=LMFA01010001, KEGG ID=C00249, HMP ID=HMDB00220, METLIN ID=187 ]","CAS Number":"57-10-3","ChEBI ID":"","CompositeSpectrum":"(511.47156, 920.235)(255.2329, 55248.754)(256.23645, 9813.304)(257.23645, 1684.8706)","Frequency":"37","Mass":"256.2402","Compound Name":"Palmitic acid","HMP ID":"HMDB00220","Ionization mode":"-","LMP ID":"LMFA01010001"},{"Metabolite":"442.3076@1.0768427","retention index":"1.0768427","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(441.30032, 4245.2803)(442.30435, 1527.8569)(443.3097, 1475.25)","Frequency":"16","Mass":"442.3076","Compound Name":"442.3076@1.0768427","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"?-Linolenic Acid","retention index":"1.0758681","quantified m/z":"","PubChem ID":"","KEGG ID":"C06427","Alignment Value":"","Annotations":"?-Linolenic Acid [ C18 H30 O2, mfg=86.22, db=86.21, overall=86.22, CAS ID=463-40-1, Lipid ID=LMFA01030152, KEGG ID=C06427, METLIN ID=192 ]","CAS Number":"463-40-1","ChEBI ID":"","CompositeSpectrum":"(555.44037, 2222.662)(556.4444, 1615.8866)(277.21725, 24329.664)(278.22052, 4889.427)","Frequency":"30","Mass":"278.2244","Compound Name":"?-Linolenic Acid","HMP ID":"","Ionization mode":"-","LMP ID":"LMFA01030152"},{"Metabolite":"698.2972@1.0728707","retention index":"1.0728707","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(697.29156, 1302.46)(698.2938, 658.2)","Frequency":"2","Mass":"698.2972","Compound Name":"698.2972@1.0728707","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C24 H22 N O2","retention index":"1.0760002","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C24 H22 N O2, mfg=93.44, overall=93.44 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(711.3174, 685.93)(355.1581, 30691.346)(356.16092, 8943.672)(357.16278, 2606.2288)(358.16757, 551.32837)","Frequency":"30","Mass":"356.1653","Compound Name":"C24 H22 N O2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"370.3433@1.0752602","retention index":"1.0752602","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(369.33646, 3834.619)(370.3398, 1294.342)","Frequency":"15","Mass":"370.3433","Compound Name":"370.3433@1.0752602","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Scarlet Red","retention index":"1.0748825","quantified m/z":"","PubChem ID":"","KEGG ID":"C19520","Alignment Value":"","Annotations":"Scarlet Red [ C24 H20 N4 O, mfg=70.44, db=70.31, overall=70.38, CAS ID=85-83-6, KEGG ID=C19520, METLIN ID=73202 ]","CAS Number":"85-83-6","ChEBI ID":"","CompositeSpectrum":"(415.13785, 1287.255)(379.15854, 16350.799)(380.1611, 5143.6846)","Frequency":"32","Mass":"380.1657","Compound Name":"Scarlet Red","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"416.2539@1.0751393","retention index":"1.0751393","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(415.2474, 2054.24)(416.25317, 935.134)","Frequency":"7","Mass":"416.2539","Compound Name":"416.2539@1.0751393","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"558.4638@1.0774047","retention index":"1.0774047","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(557.45654, 6364.645)(558.4601, 2622.898)(559.47107, 3227.1428)(560.47534, 1727.6782)(561.4874, 4320.34)","Frequency":"29","Mass":"558.4638","Compound Name":"558.4638@1.0774047","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C4 H3 Cl2 O6 S2","retention index":"1.0718682","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C4 H3 Cl2 O6 S2, mfg=68.49, overall=68.49 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(279.86816, 6284.8677)(280.8698, 1149.3856)(281.8661, 6481.0317)(282.8675, 1016.79706)","Frequency":"36","Mass":"280.8757","Compound Name":"C4 H3 Cl2 O6 S2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"446.1859@1.1331193","retention index":"1.1331193","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(445.18158, 1109.9099)","Frequency":"2","Mass":"446.1859","Compound Name":"446.1859@1.1331193","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"trans-9-palmitoleic acid","retention index":"1.0773731","quantified m/z":"","PubChem ID":"","KEGG ID":"C08362","Alignment Value":"","Annotations":"trans-9-palmitoleic acid [ C16 H30 O2, mfg=86.69, db=86.68, overall=86.69, Lipid ID=LMFA01030057, KEGG ID=C08362, METLIN ID=34744 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(253.21724, 22492.621)(254.22063, 4082.2805)","Frequency":"37","Mass":"254.2246","Compound Name":"trans-9-palmitoleic acid","HMP ID":"","Ionization mode":"-","LMP ID":"LMFA01030057"},{"Metabolite":"C4 H5 Cl2 O S4","retention index":"1.0750629","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C4 H5 Cl2 O S4, mfg=72.40, overall=72.40 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(265.85254, 12118.965)(266.85355, 1878.8119)(267.85046, 12003.968)(268.85162, 1615.9089)(269.85147, 499.11603)","Frequency":"36","Mass":"266.8597","Compound Name":"C4 H5 Cl2 O S4","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"222.8698@1.0783597","retention index":"1.0783597","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(221.86235, 3352.9094)(222.85634, 1248.0892)(223.86044, 3605.6194)(224.8617, 388.53)","Frequency":"19","Mass":"222.8698","Compound Name":"222.8698@1.0783597","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Bumetanide M1","retention index":"1.0919282","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"Bumetanide M1 [ C17 H20 N2 O6 S, mfg=47.34, db=54.17, overall=50.75, CAS ID=64433-50-7, METLIN ID=1395 ]","CAS Number":"64433-50-7","ChEBI ID":"","CompositeSpectrum":"(415.07394, 1808.9562)(416.0751, 873.7399)(417.07877, 823.43335)","Frequency":"15","Mass":"416.0805","Compound Name":"Bumetanide M1","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"604.0982@1.0773162","retention index":"1.0773162","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(603.091, 1712.084)","Frequency":"5","Mass":"604.0982","Compound 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ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(413.13397, 3352.3755)(414.13733, 1125.482)(415.1438, 6581.495)(416.1489, 1692.8766)(417.14932, 6651.1797)(418.1525, 1709.9633)(419.16702, 1763.43)","Frequency":"10","Mass":"414.1401","Compound Name":"414.1401@1.0825484","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"422.3379@1.0862628","retention index":"1.0862628","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(457.3005, 1738.54)(458.3009, 721.61)(421.32947, 4284.6333)(422.33322, 1312.2537)(423.3109, 1000.35)","Frequency":"15","Mass":"422.3379","Compound Name":"422.3379@1.0862628","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C37 H63 Cl3 N2 O","retention index":"1.0837877","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C37 H63 Cl3 N2 O, mfg=79.09, overall=79.09 ]","CAS 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ID":"","Alignment Value":"","Annotations":"[ C33 H61 Cl3 N5 O, mfg=73.04, overall=73.04 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(683.3557, 1344.18)(684.354, 729.15)(685.3666, 1176.4)(647.38336, 2435.1562)(648.38715, 1088.579)(649.3883, 2125.0935)(650.392, 763.2113)(651.3856, 1366.46)","Frequency":"21","Mass":"648.391","Compound Name":"C33 H61 Cl3 N5 O","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"312.2301@1.0851614","retention index":"1.0851614","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(623.45197, 6160.147)(624.4544, 3184.17)(625.4671, 17968.95)(347.19876, 17496.455)(348.20093, 4085.0852)(349.2038, 11366.398)(350.20496, 2960.3875)(311.2226, 178217.8)(312.226, 37234.26)(293.21228, 1149349.5)(294.21567, 226875.66)","Frequency":"27","Mass":"312.2301","Compound Name":"312.2301@1.0851614","HMP ID":"","Ionization mode":"-","LMP 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ID":"","CompositeSpectrum":"(333.02203, 2469.4)(297.04758, 3871.7014)(298.0477, 1347.4209)(299.0431, 1414.01)","Frequency":"18","Mass":"298.0548","Compound Name":"C21 H11 Cl","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"622.3549@1.0881046","retention index":"1.0881046","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(621.35126, 1994.0132)(622.35626, 849.08606)(623.3573, 684.0)","Frequency":"6","Mass":"622.3549","Compound Name":"622.3549@1.0881046","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"544.289@1.0859103","retention index":"1.0859103","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(579.2579, 5346.13)(580.2614, 1693.79)(581.2612, 4613.44)(582.2673, 1523.79)(543.28015, 1898.0701)(544.2791, 1019.16327)(545.27966, 3771.875)(546.2822, 1280.8301)(547.2844, 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1467.715)","Frequency":"6","Mass":"548.2989","Compound Name":"Cymarin","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C39 H52 N9 O2","retention index":"1.0920587","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C39 H52 N9 O2, mfg=69.94, overall=34.97 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(677.4198, 4563.8257)(678.4251, 2013.2698)(679.43933, 4106.8945)(680.4441, 636.86)(659.407, 2209.76)(660.4085, 1024.26)","Frequency":"20","Mass":"678.4306","Compound Name":"C39 H52 N9 O2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"436.3545@1.0875814","retention index":"1.0875814","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(435.34647, 2967.4932)(436.34894, 1129.0691)(437.35944, 1991.01)","Frequency":"13","Mass":"436.3545","Compound Name":"436.3545@1.0875814","HMP ID":"","Ionization mode":"-","LMP 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4277.459)(250.22572, 1349.1483)","Frequency":"13","Mass":"250.2295","Compound Name":"250.2295@1.0861933","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"478.1758@1.088","retention index":"1.088","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(477.1686, 1425.19)","Frequency":"1","Mass":"478.1758","Compound Name":"478.1758@1.088","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"12,13S-epoxy-9Z,11-octadecadienoic acid","retention index":"1.0892818","quantified m/z":"","PubChem ID":"","KEGG ID":"C04594","Alignment Value":"","Annotations":"12,13S-epoxy-9Z,11-octadecadienoic acid [ C18 H30 O3, mfg=85.54, db=85.51, overall=85.53, KEGG ID=C04594, METLIN ID=35870 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(587.4294, 985.52997)(329.1861, 1133.1)(293.21207, 274025.47)(294.21527, 56579.273)","Frequency":"28","Mass":"294.2195","Compound 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1242.69)","Frequency":"20","Mass":"354.3128","Compound Name":"354.3128@1.0863494","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"504.0718@1.0911696","retention index":"1.0911696","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(503.066, 2392.055)(504.07584, 908.18994)(505.06287, 5827.85)(506.0677, 1838.475)(507.06085, 3708.52)","Frequency":"6","Mass":"504.0718","Compound Name":"504.0718@1.0911696","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"506.0702@1.0893477","retention index":"1.0893477","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(505.06314, 4476.943)(506.06857, 1286.0814)(507.06137, 2908.27)(508.0636, 1141.555)(487.05505, 1200.0701)","Frequency":"10","Mass":"506.0702","Compound Name":"506.0702@1.0893477","HMP ID":"","Ionization mode":"-","LMP 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mfg=79.57, db=79.48, overall=79.52, CAS ID=, METLIN ID=44467 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(351.1753, 1100.92)(315.19553, 7651.716)(316.19904, 1917.1774)","Frequency":"28","Mass":"316.2033","Compound Name":"Totarol-19-Carboxylic Acid","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"206.1306@1.1246301","retention index":"1.1246301","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(205.1232, 7823.5283)(206.12646, 1580.3209)","Frequency":"13","Mass":"206.1306","Compound Name":"206.1306@1.1246301","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"348.2655@1.089392","retention index":"1.089392","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(347.25784, 4836.3247)(348.26132, 1867.7944)","Frequency":"16","Mass":"348.2655","Compound Name":"348.2655@1.089392","HMP 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904.37)","Frequency":"23","Mass":"198.1254","Compound Name":"198.1254@1.1137047","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"592.4686@1.094508","retention index":"1.094508","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(591.4613, 5252.8926)(592.4647, 2112.7097)(593.47736, 12150.261)(594.48083, 4424.738)(595.49146, 3709.8325)(596.4944, 1569.82)(597.4976, 318.54)(573.45105, 3589.3118)(574.45496, 2336.1968)(575.4666, 11813.047)(576.4705, 4719.147)(577.4802, 4457.0103)","Frequency":"30","Mass":"592.4686","Compound Name":"592.4686@1.094508","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"506.1339@1.108031","retention index":"1.108031","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(505.12933, 2064.966)(506.12595, 1108.4166)(507.1399, 1098.9)","Frequency":"5","Mass":"506.1339","Compound Name":"506.1339@1.108031","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"737.6526@1.0974292","retention index":"1.0974292","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(736.64545, 1775.3462)(737.6476, 1204.3187)","Frequency":"11","Mass":"737.6526","Compound Name":"737.6526@1.0974292","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"796.5473@1.095046","retention index":"1.095046","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(795.5394, 1610.335)(796.5443, 706.01)","Frequency":"2","Mass":"796.5473","Compound Name":"796.5473@1.095046","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C36 H67 Cl N2 O2","retention index":"1.0960643","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C36 H67 Cl N2 O2, mfg=84.18, overall=84.18 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(593.47766, 7286.8096)(594.481, 2993.7)(595.4916, 2413.3396)(596.4956, 793.95)","Frequency":"28","Mass":"594.4847","Compound Name":"C36 H67 Cl N2 O2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"621.3597@1.096","retention index":"1.096","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(620.3524, 1022.96)","Frequency":"1","Mass":"621.3597","Compound Name":"621.3597@1.096","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C24 H47 Cl N5","retention index":"1.0963672","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C24 H47 Cl N5, mfg=69.79, overall=69.79 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(439.3414, 3883.0566)(440.34442, 1276.6934)(441.34723, 1328.51)","Frequency":"29","Mass":"440.3493","Compound Name":"C24 H47 Cl N5","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"644.4281@1.091168","retention index":"1.091168","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(643.41736, 2316.8955)(644.4191, 1344.2815)(645.43396, 29557.414)","Frequency":"9","Mass":"644.4281","Compound Name":"644.4281@1.091168","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"4-oxo-9Z,11E,13E-octadecatrienoic acid","retention index":"1.0974531","quantified m/z":"","PubChem ID":"","KEGG ID":"C08319","Alignment Value":"","Annotations":"4-oxo-9Z,11E,13E-octadecatrienoic acid [ C18 H28 O3, mfg=84.16, db=84.10, overall=84.13, KEGG ID=C08319, METLIN ID=35858 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(291.1964, 25679.693)(292.19952, 5687.9795)","Frequency":"34","Mass":"292.2036","Compound Name":"4-oxo-9Z,11E,13E-octadecatrienoic acid","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Ginkgolic Acid","retention index":"1.0937707","quantified m/z":"","PubChem ID":"","KEGG ID":"C10794","Alignment Value":"","Annotations":"Ginkgolic Acid [ C22 H34 O3, mfg=77.41, db=77.34, overall=77.37, CAS ID=22910-60-7, KEGG ID=C10794, METLIN ID=43889 ]","CAS Number":"22910-60-7","ChEBI ID":"","CompositeSpectrum":"(381.22186, 4163.77)(382.22668, 1260.985)(345.24197, 9829.559)(346.24557, 2496.295)","Frequency":"26","Mass":"346.2499","Compound Name":"Ginkgolic Acid","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"484.3381@1.1023175","retention index":"1.1023175","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(483.33087, 2065.1375)(484.33347, 942.5267)(485.3405, 1946.49)(486.348, 273.23)(465.3193, 1138.31)","Frequency":"4","Mass":"484.3381","Compound Name":"484.3381@1.1023175","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"26,27-diethyl-1?,25-dihydroxy-23-oxavitamin D3 / 26,27-diethyl-1?,25-dihydroxy-23-oxacholecalciferol","retention index":"1.0977546","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"26,27-diethyl-1?,25-dihydroxy-23-oxavitamin D3 / 26,27-diethyl-1?,25-dihydroxy-23-oxacholecalciferol [ C30 H50 O4, mfg=71.41, db=71.41, overall=71.41, Lipid ID=LMST03020471, METLIN ID=42400 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(509.3388, 744.9)(473.36218, 4390.849)(474.3655, 1640.9088)(475.3721, 965.8714)(455.347, 1543.59)","Frequency":"31","Mass":"474.3695","Compound Name":"26,27-diethyl-1?,25-dihydroxy-23-oxavitamin D3 / 26,27-diethyl-1?,25-dihydroxy-23-oxacholecalciferol","HMP ID":"","Ionization mode":"-","LMP ID":"LMST03020471"},{"Metabolite":"C25 H40 N5 O2 S","retention index":"1.0980903","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C25 H40 N5 O2 S, mfg=85.20, overall=85.20 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(509.25708, 985.29)(473.28214, 7530.642)(474.28564, 2484.5242)(475.29355, 1031.094)","Frequency":"35","Mass":"474.2894","Compound Name":"C25 H40 N5 O2 S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"454.3641@1.1026434","retention index":"1.1026434","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(453.3569, 1807.5222)(454.36063, 864.51337)","Frequency":"9","Mass":"454.3641","Compound Name":"454.3641@1.1026434","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C17 H5 N2 O","retention index":"1.0950054","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C17 H5 N2 O, mfg=66.57, overall=66.57 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(252.03394, 2622.9944)(253.03575, 773.04)","Frequency":"9","Mass":"253.0414","Compound Name":"C17 H5 N2 O","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"(1S,2S)-3-oxo-2-pentyl-cyclopentanehexanoic acid","retention index":"1.1036218","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"(1S,2S)-3-oxo-2-pentyl-cyclopentanehexanoic acid [ C16 H28 O3, mfg=47.61, db=86.53, overall=67.07, METLIN ID=36067 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(285.20682, 11821.658)(286.2103, 2598.5928)(287.21088, 2151.2427)(267.19653, 36624.258)(268.20007, 6439.4478)","Frequency":"21","Mass":"286.2144","Compound Name":"(1S,2S)-3-oxo-2-pentyl-cyclopentanehexanoic acid","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C13 H22 O2 S3","retention index":"1.1005454","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C13 H22 O2 S3, mfg=86.26, overall=86.26 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(305.07, 6774.2817)(306.0736, 1373.4187)(307.07275, 1011.59753)","Frequency":"23","Mass":"306.077","Compound Name":"C13 H22 O2 S3","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Di-n-decyl phthalate","retention index":"1.0997345","quantified m/z":"","PubChem ID":"","KEGG ID":"C14505","Alignment Value":"","Annotations":"Di-n-decyl phthalate [ C28 H46 O4, mfg=76.26, db=76.00, overall=76.13, CAS ID=84-77-5, KEGG ID=C14505, METLIN ID=70111 ]","CAS Number":"84-77-5","ChEBI ID":"","CompositeSpectrum":"(481.30817, 1032.0651)(445.3313, 7206.4404)(446.3349, 2445.3105)","Frequency":"34","Mass":"446.3388","Compound Name":"Di-n-decyl phthalate","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"(±)14-HDoHE","retention index":"1.1001076","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"(±)14-HDoHE [ C22 H32 O3, mfg=80.45, db=80.42, overall=80.43, CAS ID=87042-40-8, Lipid ID=LMFA04000030, METLIN ID=36445 ]","CAS Number":"87042-40-8","ChEBI ID":"","CompositeSpectrum":"(379.20264, 2838.38)(380.2081, 1096.15)(343.22668, 37244.414)(344.23016, 9033.73)","Frequency":"25","Mass":"344.2348","Compound Name":"(±)14-HDoHE","HMP ID":"","Ionization mode":"-","LMP ID":"LMFA04000030"},{"Metabolite":"2,22,25-trideoxyecdysone","retention index":"1.100697","quantified m/z":"","PubChem ID":"","KEGG ID":"C16493","Alignment Value":"","Annotations":"2,22,25-trideoxyecdysone [ C27 H44 O3, db=68.30, overall=34.15, Lipid ID=LMST01010179, KEGG ID=C16493, METLIN ID=57624 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(415.32068, 4097.274)(416.32376, 1666.4951)(417.32642, 2505.9348)(418.337, 390.88)","Frequency":"22","Mass":"416.3277","Compound Name":"2,22,25-trideoxyecdysone","HMP ID":"","Ionization mode":"-","LMP ID":"LMST01010179"},{"Metabolite":"540.4372@1.0976464","retention index":"1.0976464","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(539.4301, 3536.964)(540.4337, 1394.8986)(541.4407, 798.00665)(521.4177, 1948.13)","Frequency":"20","Mass":"540.4372","Compound Name":"540.4372@1.0976464","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C34 H66 N10","retention index":"1.0992076","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C34 H66 N10, mfg=71.77, overall=71.77 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(613.5402, 2452.063)(614.54297, 1133.5521)","Frequency":"25","Mass":"614.5482","Compound Name":"C34 H66 N10","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"3alpha,12alpha,25-trihydroxy-5beta-cholestan-7-one","retention index":"1.1040123","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"3alpha,12alpha,25-trihydroxy-5beta-cholestan-7-one [ C28 H48 O4, mfg=45.04, db=70.82, overall=57.93, Lipid ID=LMST04040009, METLIN ID=57938 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(465.35687, 3766.8042)(466.3598, 1235.7712)(447.34692, 8414.455)(448.3497, 3268.635)(449.3492, 1428.47)","Frequency":"29","Mass":"466.3644","Compound Name":"3alpha,12alpha,25-trihydroxy-5beta-cholestan-7-one","HMP ID":"","Ionization mode":"-","LMP ID":"LMST04040009"},{"Metabolite":"590.4531@1.0999388","retention index":"1.0999388","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(589.4455, 2442.3054)(590.44867, 1277.4586)(591.4621, 4704.3)(592.4665, 1979.25)(593.4778, 6610.33)","Frequency":"11","Mass":"590.4531","Compound Name":"590.4531@1.0999388","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"8-HETE","retention index":"1.09902","quantified m/z":"","PubChem ID":"","KEGG ID":"C14776","Alignment Value":"","Annotations":"8-HETE [ C20 H32 O3, mfg=74.65, db=74.65, overall=74.65, Lipid ID=LMFA03060086, KEGG ID=C14776, METLIN ID=45977 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(639.4587, 907.5833)(319.22766, 143752.84)(320.23108, 31333.014)(321.2392, 17941.807)(322.2431, 3181.22)","Frequency":"35","Mass":"320.2348","Compound Name":"8-HETE","HMP ID":"","Ionization mode":"-","LMP ID":"LMFA03060086"},{"Metabolite":"214.1207@1.1178676","retention index":"1.1178676","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(427.2302, 1482.42)(213.11333, 18413.375)(214.11679, 3060.7888)(195.1019, 865.43)","Frequency":"29","Mass":"214.1207","Compound Name":"214.1207@1.1178676","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"535.1563@1.1039566","retention index":"1.1039566","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(534.14813, 1783.446)(535.1521, 934.4525)(536.14734, 952.105)","Frequency":"5","Mass":"535.1563","Compound Name":"535.1563@1.1039566","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"826.5108@1.1014532","retention index":"1.1014532","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(825.5031, 1373.695)(826.5057, 1047.8728)(827.502, 1506.1073)(828.5063, 667.24)","Frequency":"12","Mass":"826.5108","Compound Name":"826.5108@1.1014532","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C23 H45 Cl N7 O","retention index":"1.1043314","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C23 H45 Cl N7 O, mfg=72.42, overall=72.42 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(469.32758, 3733.6597)(470.3309, 1360.349)(471.33612, 1581.066)","Frequency":"21","Mass":"470.3363","Compound Name":"C23 H45 Cl N7 O","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Demethyltexasin","retention index":"1.1064692","quantified m/z":"","PubChem ID":"","KEGG ID":"C14314","Alignment Value":"","Annotations":"Demethyltexasin [ C15 H10 O5, mfg=72.12, db=72.03, overall=72.07, Lipid ID=LMPK12050102, KEGG ID=C14314, METLIN ID=47619 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(269.0455, 9622.305)(270.0488, 2465.5344)","Frequency":"17","Mass":"270.0529","Compound Name":"Demethyltexasin","HMP ID":"","Ionization mode":"-","LMP ID":"LMPK12050102"},{"Metabolite":"282.2556@1.1039377","retention index":"1.1039377","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(281.2484, 8453.295)(282.252, 2079.63)","Frequency":"2","Mass":"282.2556","Compound Name":"282.2556@1.1039377","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"782.5566@1.1064498","retention index":"1.1064498","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(781.54443, 1674.1952)(782.54974, 954.58374)(783.55554, 783.776)","Frequency":"12","Mass":"782.5566","Compound Name":"782.5566@1.1064498","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"328.2343@1.103","retention index":"1.103","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(327.227, 13189.37)(328.2325, 2712.51)","Frequency":"1","Mass":"328.2343","Compound Name":"328.2343@1.103","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"2(R)-HPOT","retention index":"1.1040595","quantified m/z":"","PubChem ID":"","KEGG ID":"C16341","Alignment Value":"","Annotations":"2(R)-HPOT [ C18 H30 O4, mfg=85.47, db=85.44, overall=85.46, KEGG ID=C16341, METLIN ID=71176 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(619.41986, 1972.6715)(620.4214, 1236.1533)(621.4358, 3628.57)(622.4382, 1207.82)(345.18234, 4094.7175)(346.181, 1264.9615)(347.1887, 3938.01)(309.20694, 80502.875)(310.21036, 16247.714)(291.1962, 2605.64)(292.1995, 886.43)","Frequency":"33","Mass":"310.2142","Compound Name":"2(R)-HPOT","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C20 H40 Cl2 N4 S","retention index":"1.1029581","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C20 H40 Cl2 N4 S, mfg=76.96, overall=76.96 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(437.22653, 17060.443)(438.22958, 4285.5864)(439.2249, 16820.506)(440.22772, 4624.3657)(441.23172, 1147.6525)","Frequency":"37","Mass":"438.234","Compound Name":"C20 H40 Cl2 N4 S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C37 H67 N O S2","retention index":"1.1025962","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C37 H67 N O S2, mfg=79.88, overall=79.88 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(604.4606, 5944.6626)(605.45856, 2926.6616)(606.4587, 1317.1387)","Frequency":"31","Mass":"605.4682","Compound Name":"C37 H67 N O S2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"362.2054@1.1056153","retention index":"1.1056153","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(723.40784, 842.07996)(724.4129, 594.07)(725.4163, 1010.88)(361.1976, 2059.7478)(362.19592, 854.12)","Frequency":"5","Mass":"362.2054","Compound Name":"362.2054@1.1056153","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"238.1569@1.1355418","retention index":"1.1355418","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(475.3051, 1146.8301)(237.14929, 5943.592)(238.15247, 1407.658)(219.1384, 1131.99)","Frequency":"23","Mass":"238.1569","Compound Name":"238.1569@1.1355418","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"HR1917","retention index":"1.1037077","quantified m/z":"","PubChem ID":"","KEGG ID":"C15343","Alignment Value":"","Annotations":"HR1917 [ C26 H23 N7 O4, mfg=45.90, db=62.68, overall=54.29, CAS ID=5318-78-5, KEGG ID=C15343, METLIN ID=70816 ]","CAS Number":"5318-78-5","ChEBI ID":"","CompositeSpectrum":"(532.1496, 1888.7977)(533.158, 895.84375)(534.14777, 1816.4885)","Frequency":"12","Mass":"533.1571","Compound Name":"HR1917","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"490.0759@1.1061926","retention index":"1.1061926","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(489.06793, 1358.38)","Frequency":"2","Mass":"490.0759","Compound Name":"490.0759@1.1061926","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"628.432@1.1045704","retention index":"1.1045704","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(627.4201, 2314.0588)(628.4212, 1087.0999)(629.43567, 3141.8801)(630.44214, 1116.7167)(631.45123, 1504.2534)","Frequency":"12","Mass":"628.432","Compound Name":"628.432@1.1045704","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"564.4368@1.106508","retention index":"1.106508","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(563.4291, 1732.5345)(564.4337, 853.7038)(545.4192, 1414.78)(546.4231, 913.85)","Frequency":"9","Mass":"564.4368","Compound Name":"564.4368@1.106508","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"792.5889@1.1049731","retention index":"1.1049731","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(791.5821, 3214.5015)(792.58527, 1508.5452)(793.5879, 939.16504)","Frequency":"31","Mass":"792.5889","Compound Name":"792.5889@1.1049731","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C29 H56 S2","retention index":"1.1054441","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C29 H56 S2, mfg=81.48, overall=81.48 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(467.3731, 6174.5835)(468.3763, 2046.2126)(469.37848, 1248.9135)","Frequency":"37","Mass":"468.3805","Compound Name":"C29 H56 S2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C30 H54 N3 O4","retention index":"1.1050701","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C30 H54 N3 O4, mfg=72.93, overall=72.93 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(519.40424, 3616.4902)(520.40765, 1426.578)(521.4159, 1524.1527)(501.3939, 4775.29)(502.3979, 1913.65)","Frequency":"32","Mass":"520.4116","Compound Name":"C30 H54 N3 O4","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"392.2199@1.1076571","retention index":"1.1076571","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(391.21207, 7346.1523)(392.2154, 2110.836)","Frequency":"5","Mass":"392.2199","Compound Name":"392.2199@1.1076571","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"284.1976@1.1057659","retention index":"1.1057659","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(283.1908, 1681.8374)(265.17963, 6643.27)(266.18317, 1057.97)","Frequency":"4","Mass":"284.1976","Compound Name":"284.1976@1.1057659","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"27-nor-5b-cholestane-3a,7a,12a,24,25-pentol","retention index":"1.1077397","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"27-nor-5b-cholestane-3a,7a,12a,24,25-pentol [ C26 H46 O5, mfg=74.91, db=74.68, overall=74.79, CAS ID=78648-95-0, HMP ID=HMDB02126, METLIN ID=6498 ]","CAS Number":"78648-95-0","ChEBI ID":"","CompositeSpectrum":"(437.326, 3680.8562)(438.32895, 1166.4628)(419.3157, 1840.82)","Frequency":"33","Mass":"438.3336","Compound Name":"27-nor-5b-cholestane-3a,7a,12a,24,25-pentol","HMP ID":"HMDB02126","Ionization mode":"-","LMP ID":""},{"Metabolite":"290.188@1.1086665","retention index":"1.1086665","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(579.3668, 868.4367)(289.18057, 5455.235)(290.18362, 1317.9221)","Frequency":"16","Mass":"290.188","Compound Name":"290.188@1.1086665","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"464.3491@1.1093695","retention index":"1.1093695","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(499.31842, 1284.465)(500.3244, 698.08)(501.3121, 1024.15)(463.34207, 3269.0852)(464.34473, 1191.3251)","Frequency":"25","Mass":"464.3491","Compound Name":"464.3491@1.1093695","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"414.3134@1.1068562","retention index":"1.1068562","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(449.288, 1292.26)(413.30615, 8261.095)(414.3096, 2490.0027)(415.31525, 1495.885)","Frequency":"24","Mass":"414.3134","Compound Name":"414.3134@1.1068562","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C32 H37 N S2","retention index":"1.1073557","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C32 H37 N S2, mfg=92.80, overall=92.80 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(498.2284, 16893.697)(499.23145, 6683.87)(500.23132, 2123.007)(501.2311, 650.43)","Frequency":"36","Mass":"499.2356","Compound Name":"C32 H37 N S2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C21 H43 Cl O4","retention index":"1.1082265","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C21 H43 Cl O4, mfg=98.90, overall=98.90 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(787.557, 696.07996)(393.27744, 63266.086)(394.28085, 14583.148)(395.27536, 21927.709)(396.27817, 5297.6855)(397.27173, 1647.6921)","Frequency":"37","Mass":"394.2847","Compound Name":"C21 H43 Cl O4","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Methyl jasmonate","retention index":"1.1242819","quantified m/z":"","PubChem ID":"","KEGG ID":"C11512","Alignment Value":"","Annotations":"Methyl jasmonate [ C13 H20 O3, mfg=76.06, db=76.01, overall=76.03, CAS ID=39924-52-2, Lipid ID=LMFA02020010, KEGG ID=C11512, METLIN ID=3361 ]","CAS Number":"39924-52-2","ChEBI ID":"","CompositeSpectrum":"(447.2765, 2170.0933)(448.2789, 835.0943)(449.286, 828.635)(223.13383, 9387.138)(224.13704, 2022.305)(205.12318, 2281.5632)","Frequency":"34","Mass":"224.1412","Compound Name":"Methyl jasmonate","HMP ID":"","Ionization mode":"-","LMP ID":"LMFA02020010"},{"Metabolite":"(3R)-3-isopropenyl-6-oxoheptanoic acid","retention index":"1.1186116","quantified m/z":"","PubChem ID":"","KEGG ID":"C11405","Alignment Value":"","Annotations":"(3R)-3-isopropenyl-6-oxoheptanoic acid [ C10 H16 O3, mfg=79.20, db=78.88, overall=79.04, Lipid ID=LMFA01060179, KEGG ID=C11405, METLIN ID=45862 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(403.18973, 1948.0758)(404.1946, 1566.7599)(367.21335, 6844.5884)(368.21625, 1780.2264)(183.10263, 7398.79)(184.10594, 1247.7053)(165.092, 1244.82)","Frequency":"26","Mass":"184.11","Compound Name":"(3R)-3-isopropenyl-6-oxoheptanoic acid","HMP ID":"","Ionization mode":"-","LMP ID":"LMFA01060179"},{"Metabolite":"DG(22:4(7Z,10Z,13Z,16Z)/22:2(13Z,16Z)/0:0)","retention index":"1.1074431","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"DG(22:4(7Z,10Z,13Z,16Z)/22:2(13Z,16Z)/0:0) [ C47 H80 O5, mfg=90.24, db=90.25, overall=90.24, HMP ID=HMDB07697, METLIN ID=59163 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(723.59546, 88342.77)(724.5983, 39157.086)(725.6013, 10279.461)(726.6056, 2192.3406)(727.613, 1016.02325)","Frequency":"37","Mass":"724.6027","Compound Name":"DG(22:4(7Z,10Z,13Z,16Z)/22:2(13Z,16Z)/0:0)","HMP ID":"HMDB07697","Ionization mode":"-","LMP ID":""},{"Metabolite":"306.1829@1.1159158","retention index":"1.1159158","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(305.1755, 8840.926)(306.1794, 2344.363)(287.165, 8560.02)(288.1688, 1585.67)","Frequency":"16","Mass":"306.1829","Compound Name":"306.1829@1.1159158","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"20-carboxy-LTB4","retention index":"1.106462","quantified m/z":"","PubChem ID":"","KEGG ID":"C05950","Alignment Value":"","Annotations":"20-carboxy-LTB4 [ C20 H30 O6, mfg=69.50, db=69.31, overall=69.41, CAS ID=80434-82-8, Lipid ID=LMFA03020016, KEGG ID=C05950, METLIN ID=36247 ]","CAS Number":"80434-82-8","ChEBI ID":"","CompositeSpectrum":"(731.4059, 656.47)(401.1722, 2548.06)(365.19653, 3702.4763)(366.19904, 1168.6549)","Frequency":"11","Mass":"366.2038","Compound Name":"20-carboxy-LTB4","HMP ID":"","Ionization mode":"-","LMP ID":"LMFA03020016"},{"Metabolite":"2S-hydroxy-octadecanoic acid","retention index":"1.1116574","quantified m/z":"","PubChem ID":"","KEGG ID":"C03045","Alignment Value":"","Annotations":"2S-hydroxy-octadecanoic acid [ C18 H36 O3, mfg=96.02, db=96.02, overall=96.02, KEGG ID=C03045, METLIN ID=35641 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(299.25876, 19242.428)(300.26233, 3826.4797)(301.2649, 1131.0492)(281.2478, 5109.19)","Frequency":"37","Mass":"300.2661","Compound Name":"2S-hydroxy-octadecanoic acid","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C22 H44 O6","retention index":"1.108794","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C22 H44 O6, mfg=97.86, overall=97.86 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(439.28137, 1525.74)(403.306, 68286.83)(404.30948, 16971.242)(405.31, 3726.0854)(406.30948, 652.48334)","Frequency":"37","Mass":"404.3133","Compound Name":"C22 H44 O6","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C21 H36 N7 O","retention index":"1.1095144","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C21 H36 N7 O, mfg=77.85, overall=77.85 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(401.29044, 5791.447)(402.29404, 1815.6366)","Frequency":"35","Mass":"402.2978","Compound Name":"C21 H36 N7 O","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Hellebrigenin 3-acetate","retention index":"1.108578","quantified m/z":"","PubChem ID":"","KEGG ID":"C08867","Alignment Value":"","Annotations":"Hellebrigenin 3-acetate [ C26 H34 O7, mfg=63.35, db=63.01, overall=63.18, CAS ID=4064-09-9, KEGG ID=C08867, METLIN ID=67233 ]","CAS Number":"9/9/4064","ChEBI ID":"","CompositeSpectrum":"(493.2035, 976.99)(457.22556, 18211.545)(458.2282, 6488.985)","Frequency":"37","Mass":"458.2329","Compound Name":"Hellebrigenin 3-acetate","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C38 H33 N O2 S","retention index":"1.1079775","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C38 H33 N O2 S, mfg=83.01, overall=83.01 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(566.2158, 3439.88)(567.22, 1534.9684)(568.2206, 862.0317)","Frequency":"18","Mass":"567.2234","Compound Name":"C38 H33 N O2 S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Polhovolide","retention index":"1.1095816","quantified m/z":"","PubChem ID":"","KEGG ID":"C09532","Alignment Value":"","Annotations":"Polhovolide [ C23 H32 O8, mfg=64.07, db=63.81, overall=63.94, CAS ID=68799-88-2, KEGG ID=C09532, METLIN ID=67781 ]","CAS Number":"68799-88-2","ChEBI ID":"","CompositeSpectrum":"(435.2032, 2973.7153)(436.20438, 1101.6022)","Frequency":"10","Mass":"436.2103","Compound Name":"Polhovolide","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"5-O-Methylembelin","retention index":"1.1114756","quantified m/z":"","PubChem ID":"","KEGG ID":"C10373","Alignment Value":"","Annotations":"5-O-Methylembelin [ C18 H28 O4, mfg=81.21, db=81.10, overall=81.16, CAS ID=56005-10-8, KEGG ID=C10373, METLIN ID=68286 ]","CAS Number":"56005-10-8","ChEBI ID":"","CompositeSpectrum":"(307.19135, 37893.35)(308.19513, 9140.567)(289.18054, 5150.2603)(290.183, 1501.225)","Frequency":"29","Mass":"308.1987","Compound Name":"5-O-Methylembelin","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C33 H39 N S2","retention index":"1.1072271","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C33 H39 N S2, mfg=81.06, overall=40.53 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(512.244, 4894.4478)(513.248, 2524.9675)(514.24335, 1103.7457)","Frequency":"37","Mass":"513.2509","Compound Name":"C33 H39 N S2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"781.5278@1.108895","retention index":"1.108895","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(780.5196, 3320.0166)(781.5381, 2950.9668)(782.5414, 1649.8962)","Frequency":"22","Mass":"781.5278","Compound Name":"781.5278@1.108895","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Vernolic acid","retention index":"1.1061225","quantified m/z":"","PubChem ID":"","KEGG ID":"C08368","Alignment Value":"","Annotations":"Vernolic acid [ C18 H32 O3, mfg=86.02, db=86.01, overall=86.01, CAS ID=503-07-1, Lipid ID=LMFA01070017, KEGG ID=C08368, METLIN ID=3424 ]","CAS Number":"503-07-1","ChEBI ID":"","CompositeSpectrum":"(591.4611, 5540.852)(592.4638, 2126.995)(295.2278, 206178.4)(296.2313, 40573.53)(277.2167, 3065.85)","Frequency":"37","Mass":"296.2351","Compound Name":"Vernolic acid","HMP ID":"","Ionization mode":"-","LMP ID":"LMFA01070017"},{"Metabolite":"537.1506@1.109","retention index":"1.109","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(536.1434, 1089.62)","Frequency":"1","Mass":"537.1506","Compound Name":"537.1506@1.109","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C16 H28 O3","retention index":"1.114425","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C16 H28 O3, mfg=84.89, overall=84.89 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(571.3829, 762.83)(535.3994, 3434.8145)(536.4028, 1412.7745)(267.19638, 19709.795)(268.1996, 3909.628)","Frequency":"34","Mass":"268.2038","Compound Name":"C16 H28 O3","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"364.2167@1.1087487","retention index":"1.1087487","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(363.21222, 5707.4385)(364.2149, 1661.7869)(365.19662, 5345.5527)(366.19968, 1320.6715)(367.21362, 5433.1)(368.2237, 621.14)","Frequency":"20","Mass":"364.2167","Compound Name":"364.2167@1.1087487","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"719.5707@1.1143779","retention index":"1.1143779","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(718.5639, 1252.4135)","Frequency":"3","Mass":"719.5707","Compound Name":"719.5707@1.1143779","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"753.6461@1.108936","retention index":"1.108936","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(752.63727, 1744.4666)(753.6413, 994.4383)","Frequency":"9","Mass":"753.6461","Compound Name":"753.6461@1.108936","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C22 H46 Cl2 N17","retention index":"1.1112301","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C22 H46 Cl2 N17, mfg=66.41, overall=66.41 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(617.33777, 2392.711)(618.3386, 1014.61505)(619.34467, 2138.4585)(620.3475, 1033.4933)","Frequency":"10","Mass":"618.3466","Compound Name":"C22 H46 Cl2 N17","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C8 H8 N6 S3","retention index":"1.112888","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C8 H8 N6 S3, mfg=47.62, overall=47.62 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(282.98996, 3203.6292)","Frequency":"14","Mass":"283.9969","Compound Name":"C8 H8 N6 S3","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"644.4989@1.1136785","retention index":"1.1136785","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(679.4631, 795.02)(643.4922, 4002.279)(644.49664, 2229.102)(645.50397, 1643.8743)","Frequency":"12","Mass":"644.4989","Compound Name":"644.4989@1.1136785","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"278.2245@1.112153","retention index":"1.112153","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(277.2171, 9783.129)(278.22034, 2276.016)","Frequency":"16","Mass":"278.2245","Compound Name":"278.2245@1.112153","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"608.4639@1.1096447","retention index":"1.1096447","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(607.4575, 1834.293)(608.45984, 932.54895)(609.47217, 1590.2299)(610.4777, 853.5)(589.4456, 1508.11)","Frequency":"16","Mass":"608.4639","Compound Name":"608.4639@1.1096447","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"16(S)-HETE","retention index":"1.1127337","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"16(S)-HETE [ C20 H32 O3, mfg=47.38, db=83.53, overall=65.46, CAS ID=183509-23-1, METLIN ID=44888 ]","CAS Number":"183509-23-1","ChEBI ID":"","CompositeSpectrum":"(675.4802, 688.84753)(337.23727, 4154.279)(338.24017, 1269.2982)(319.2276, 48879.668)(320.23105, 11880.221)","Frequency":"25","Mass":"338.2445","Compound Name":"16(S)-HETE","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"418.3344@1.1124389","retention index":"1.1124389","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(453.3086, 632.52)(417.3282, 2749.6887)(418.3311, 1003.93)(419.31512, 1948.575)(420.3188, 780.52)","Frequency":"7","Mass":"418.3344","Compound Name":"418.3344@1.1124389","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:2(13Z,16Z)/0:0)","retention index":"1.111895","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:2(13Z,16Z)/0:0) [ C47 H76 O5, db=27.08, overall=27.08, HMP ID=HMDB07784, METLIN ID=59245 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(719.5636, 3156.6897)(720.5721, 1893.621)(721.5784, 3121.4395)","Frequency":"25","Mass":"720.5709","Compound Name":"DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:2(13Z,16Z)/0:0)","HMP ID":"HMDB07784","Ionization mode":"-","LMP ID":""},{"Metabolite":"282.2188@1.1069957","retention index":"1.1069957","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(563.42914, 1673.1947)(564.4327, 950.79663)(565.44586, 1773.4451)(566.4463, 561.72)(281.21204, 3412.7969)(282.2149, 892.938)(263.2002, 1281.795)","Frequency":"19","Mass":"282.2188","Compound Name":"282.2188@1.1069957","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"515.2462@1.112","retention index":"1.112","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(514.2372, 1115.7)(496.2295, 1331.88)","Frequency":"1","Mass":"515.2462","Compound Name":"515.2462@1.112","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"434.2022@1.1112324","retention index":"1.1112324","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(433.1953, 2397.9016)(434.1981, 934.56)(435.2032, 3499.7202)(436.20407, 1223.0375)","Frequency":"12","Mass":"434.2022","Compound Name":"434.2022@1.1112324","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"225.1745@1.1098696","retention index":"1.1098696","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(224.16666, 1615.9144)","Frequency":"7","Mass":"225.1745","Compound Name":"225.1745@1.1098696","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Dihydrojasmonic Acid, Methyl Ester","retention index":"1.1157472","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"Dihydrojasmonic Acid, Methyl Ester [ C13 H22 O3, db=57.54, overall=57.54, CAS ID=24851-98-7, METLIN ID=43916 ]","CAS Number":"24851-98-7","ChEBI ID":"","CompositeSpectrum":"(451.30505, 2286.7175)(452.30673, 964.5191)(453.31503, 1323.1439)(225.14905, 3548.5164)(226.15196, 1313.0785)(207.1379, 2269.796)(208.1416, 881.67)","Frequency":"23","Mass":"226.156","Compound Name":"Dihydrojasmonic Acid, Methyl Ester","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"390.2544@1.1141752","retention index":"1.1141752","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(779.49664, 1567.3925)(389.2475, 5583.4263)(390.2509, 1618.0332)","Frequency":"8","Mass":"390.2544","Compound Name":"390.2544@1.1141752","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"410.1903@1.1035435","retention index":"1.1035435","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(409.18774, 1902.844)(410.19287, 960.89667)","Frequency":"5","Mass":"410.1903","Compound Name":"410.1903@1.1035435","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Callicarpone","retention index":"1.1490357","quantified m/z":"","PubChem ID":"","KEGG ID":"C09067","Alignment Value":"","Annotations":"Callicarpone [ C20 H28 O4, mfg=75.41, db=75.25, overall=75.33, CAS ID=5938-11-4, KEGG ID=C09067, METLIN ID=67400 ]","CAS Number":"11/4/5938","ChEBI ID":"","CompositeSpectrum":"(663.3879, 843.14)(367.17126, 1094.2075)(331.19122, 6904.2607)(332.19427, 2019.1066)","Frequency":"30","Mass":"332.1986","Compound Name":"Callicarpone","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Ricinoleic acid","retention index":"1.11644","quantified m/z":"","PubChem ID":"","KEGG ID":"C08365","Alignment Value":"","Annotations":"Ricinoleic acid [ C18 H34 O3, mfg=85.68, db=85.68, overall=85.68, CAS ID=5323-95-5, Lipid ID=LMFA01050233, KEGG ID=C08365, METLIN ID=35485 ]","CAS Number":"5323-95-5","ChEBI ID":"","CompositeSpectrum":"(297.2432, 64571.586)(298.2466, 12525.187)(279.2318, 6332.21)","Frequency":"37","Mass":"298.2505","Compound Name":"Ricinoleic acid","HMP ID":"","Ionization mode":"-","LMP ID":"LMFA01050233"},{"Metabolite":"D-Glucose 6-sulfate","retention index":"1.1156061","quantified m/z":"","PubChem ID":"","KEGG ID":"C02827","Alignment Value":"","Annotations":"D-Glucose 6-sulfate [ C6 H12 O9 S, mfg=54.73, db=54.72, overall=54.73, KEGG ID=C02827, METLIN ID=65846 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(259.0133, 3172.6218)(260.01828, 689.96594)","Frequency":"22","Mass":"260.0203","Compound Name":"D-Glucose 6-sulfate","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"152.0473@1.0953407","retention index":"1.0953407","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(303.091, 643.66)(151.04015, 5180.9795)(152.0404, 1178.3917)","Frequency":"24","Mass":"152.0473","Compound Name":"152.0473@1.0953407","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C32 H59 Cl N2 O2","retention index":"1.1165946","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C32 H59 Cl N2 O2, mfg=82.23, overall=82.23 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(573.3911, 562.18)(537.41504, 6253.0234)(538.41833, 2306.549)(539.4294, 2679.2424)(540.4349, 831.13)(541.44, 480.24)","Frequency":"35","Mass":"538.4221","Compound Name":"C32 H59 Cl N2 O2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C9 H10 O7 S - 1.113475","retention index":"1.113475","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C9 H10 O7 S, mfg=99.47, overall=99.47 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(261.0075, 24698.285)(262.0108, 2844.431)(263.00668, 1666.1796)","Frequency":"36","Mass":"262.0146","Compound Name":"C9 H10 O7 S - 1.113475","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"(6S)-dehydrovomifoliol","retention index":"1.1223623","quantified m/z":"","PubChem ID":"","KEGG ID":"C02533","Alignment Value":"","Annotations":"(6S)-dehydrovomifoliol [ C13 H18 O3, mfg=74.68, db=74.63, overall=74.65, KEGG ID=C02533, METLIN ID=53371 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(443.242, 1934.3)(444.2493, 750.95)(221.11806, 8650.608)(222.1214, 1912.3975)(203.1071, 1189.37)","Frequency":"24","Mass":"222.1257","Compound Name":"(6S)-dehydrovomifoliol","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Ile Arg Ile","retention index":"1.1145331","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"Ile Arg Ile [ C18 H36 N6 O4, mfg=69.77, db=69.67, overall=69.72, METLIN ID=16206 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(399.27472, 8348.865)(400.2779, 2146.0842)(381.2592, 1008.75)","Frequency":"28","Mass":"400.2821","Compound Name":"Ile Arg Ile","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"14-keto pentadecanoic acid","retention index":"1.1255863","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"14-keto pentadecanoic acid [ C15 H28 O3, db=63.52, overall=63.52, Lipid ID=LMFA01060049, METLIN ID=35743 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(511.39902, 1854.6501)(512.40173, 875.1178)(513.41174, 932.37)(255.19557, 1680.6437)(256.1975, 744.1)","Frequency":"27","Mass":"256.2032","Compound Name":"14-keto pentadecanoic acid","HMP ID":"","Ionization mode":"-","LMP ID":"LMFA01060049"},{"Metabolite":"508.2925@1.1037753","retention index":"1.1037753","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(543.2608, 1090.35)(544.2693, 624.77)(507.28287, 2349.244)(508.28568, 873.49567)(509.2878, 812.2234)","Frequency":"10","Mass":"508.2925","Compound Name":"508.2925@1.1037753","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"408.1488@1.1054951","retention index":"1.1054951","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(443.1202, 3192.492)(444.1236, 1042.162)(445.11948, 4406.978)(446.1213, 864.88995)(447.1352, 1161.26)(407.1418, 3757.7642)(408.1473, 1400.4437)(409.14194, 4266.9673)(410.14502, 903.3467)(411.1467, 1327.91)(389.1335, 1795.9335)(390.1399, 668.01)(391.1417, 1339.33)","Frequency":"10","Mass":"408.1488","Compound Name":"408.1488@1.1054951","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C16 H34 S3","retention index":"1.1224743","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C16 H34 S3, mfg=88.53, overall=88.53 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(643.3551, 790.06006)(644.3511, 575.79)(357.1498, 1001.55)(321.17368, 90152.164)(322.1769, 17573.518)(323.17694, 11260.111)(324.1805, 2233.7551)(303.1616, 687.75)","Frequency":"34","Mass":"322.1813","Compound Name":"C16 H34 S3","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"352.2244@1.1142148","retention index":"1.1142148","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(387.1976, 2009.57)(351.21704, 6917.0537)(352.2192, 1598.5286)(353.21292, 2334.5781)(354.2183, 849.63)","Frequency":"14","Mass":"352.2244","Compound Name":"352.2244@1.1142148","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"212.1406@1.1101615","retention index":"1.1101615","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(423.27274, 1605.51)(211.13359, 2967.7798)(212.13702, 962.28253)","Frequency":"10","Mass":"212.1406","Compound Name":"212.1406@1.1101615","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"695.574@1.1162297","retention index":"1.1162297","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(694.5662, 6274.613)","Frequency":"15","Mass":"695.574","Compound Name":"695.574@1.1162297","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"DG(22:1(13Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)","retention index":"1.1158994","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"DG(22:1(13Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0) [ C45 H76 O5, mfg=89.81, db=89.84, overall=89.83, HMP ID=HMDB07636, METLIN ID=59111 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(695.56384, 20312.318)(696.567, 8623.254)(697.57074, 2650.4656)(698.5766, 761.91644)","Frequency":"37","Mass":"696.5712","Compound Name":"DG(22:1(13Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)","HMP ID":"HMDB07636","Ionization mode":"-","LMP ID":""},{"Metabolite":"456.0917@1.1173329","retention index":"1.1173329","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(455.08215, 1399.485)","Frequency":"2","Mass":"456.0917","Compound Name":"456.0917@1.1173329","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"652.9953@1.1184255","retention index":"1.1184255","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(651.98816, 3789.5198)(652.9912, 1139.6666)(653.98627, 3962.3945)(654.9891, 1017.84247)(655.9849, 1380.52)","Frequency":"13","Mass":"652.9953","Compound Name":"652.9953@1.1184255","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"350.2092@1.1190675","retention index":"1.1190675","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(699.4105, 1028.01)(385.1778, 1204.5651)(349.2021, 9106.444)(350.2049, 2298.7632)(331.19135, 7636.588)(332.1949, 2266.767)","Frequency":"21","Mass":"350.2092","Compound Name":"350.2092@1.1190675","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"374.2088@1.1174483","retention index":"1.1174483","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(409.1857, 3758.6)(410.1879, 2575.18)(373.20224, 6106.226)(374.20715, 1715.447)(375.2123, 2461.36)(355.19247, 4374.298)(356.1947, 1323.6626)","Frequency":"11","Mass":"374.2088","Compound Name":"374.2088@1.1174483","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"531.1205@1.117","retention index":"1.117","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(530.1133, 1289.93)","Frequency":"1","Mass":"531.1205","Compound Name":"531.1205@1.117","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"534.3906@1.122723","retention index":"1.122723","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(533.38275, 1640.4246)(534.3864, 881.7817)(515.37085, 1316.645)","Frequency":"11","Mass":"534.3906","Compound Name":"534.3906@1.122723","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"340.2609@1.1089399","retention index":"1.1089399","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(339.25317, 9367.214)(340.2563, 2221.0251)(321.24316, 43342.902)(322.2463, 10151.447)","Frequency":"27","Mass":"340.2609","Compound Name":"340.2609@1.1089399","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Xanthoxic acid","retention index":"1.1174362","quantified m/z":"","PubChem ID":"","KEGG ID":"C13454","Alignment Value":"","Annotations":"Xanthoxic acid [ C15 H22 O4, mfg=81.24, db=81.26, overall=81.25, CAS ID=, KEGG ID=C13454, METLIN ID=64103 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(531.2978, 1904.8999)(532.3045, 844.20496)(265.14615, 16955.27)(266.14886, 3110.9973)(267.1527, 1368.6234)","Frequency":"24","Mass":"266.1539","Compound Name":"Xanthoxic acid","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"694.5507@1.1163192","retention index":"1.1163192","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(693.5437, 925.2825)","Frequency":"4","Mass":"694.5507","Compound Name":"694.5507@1.1163192","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Oxidized Watasenia luciferin","retention index":"1.1172457","quantified m/z":"","PubChem ID":"","KEGG ID":"C03888","Alignment Value":"","Annotations":"Oxidized Watasenia luciferin [ C25 H21 N3 O9 S2, mfg=47.18, db=69.92, overall=58.55, KEGG ID=C03888, METLIN ID=66073 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(606.0408, 3730.033)(607.0443, 1115.1506)(608.0387, 7906.1797)(609.0419, 2115.6326)(610.037, 5790.084)(611.03986, 1652.2794)(612.0354, 1375.0687)","Frequency":"23","Mass":"607.0474","Compound Name":"Oxidized Watasenia luciferin","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"366.241@1.1161741","retention index":"1.1161741","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(365.23642, 3839.1287)(366.2399, 1134.899)(367.24362, 3113.208)(368.248, 972.595)","Frequency":"12","Mass":"366.241","Compound Name":"366.241@1.1161741","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C11 H20 O4","retention index":"1.1549048","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C11 H20 O4, mfg=67.71, overall=67.71 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(431.2641, 9848.696)(432.2678, 3733.2666)(215.12878, 5884.703)(216.13205, 1095.2485)(217.12239, 2046.6337)(218.1273, 956.9)(219.1381, 2023.65)(197.1181, 10183.497)(198.1215, 2382.8252)","Frequency":"33","Mass":"216.136","Compound Name":"C11 H20 O4","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C16 H37 Cl N8","retention index":"1.1182766","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C16 H37 Cl N8, mfg=69.62, overall=69.62 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(751.55286, 1780.0378)(752.55756, 1078.9501)(375.27472, 7240.5547)(376.278, 1734.3286)(377.2703, 2265.315)(378.27283, 1018.76)(379.283, 1656.82)(357.2637, 1241.93)","Frequency":"37","Mass":"376.282","Compound Name":"C16 H37 Cl N8","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"180.1149@1.116458","retention index":"1.116458","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(395.2013, 2617.62)(396.2031, 604.52)(359.22125, 9079.133)(360.22556, 2774.0833)(179.10762, 3181.971)(180.11133, 836.65)(161.0974, 1276.69)","Frequency":"12","Mass":"180.1149","Compound Name":"180.1149@1.116458","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C26 H32 Cl3 N O2 S","retention index":"1.1190059","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C26 H32 Cl3 N O2 S, mfg=96.15, overall=96.15 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(562.09155, 9036.238)(563.0953, 2578.5251)(564.08936, 13438.96)(565.093, 3635.2188)(566.08704, 6282.8286)(567.09186, 1931.5546)(568.08655, 1111.3168)(526.1164, 2735.51)(527.1207, 984.46277)(528.11316, 3391.1045)(529.11786, 1005.4556)(530.1129, 1038.0991)(508.10876, 1956.375)(509.1127, 1431.46)","Frequency":"30","Mass":"527.1223","Compound Name":"C26 H32 Cl3 N O2 S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Brucine","retention index":"1.116074","quantified m/z":"","PubChem ID":"","KEGG ID":"C09084","Alignment Value":"","Annotations":"Brucine [ C23 H26 N2 O4, mfg=47.53, db=36.83, overall=42.18, CAS ID=4845-99-2, KEGG ID=C09084, METLIN ID=43921 ]","CAS Number":"4845-99-2","ChEBI ID":"","CompositeSpectrum":"(411.19727, 3296.039)(412.19803, 1486.2941)(413.19766, 1654.4811)(393.1818, 2381.29)(394.1878, 1093.15)(395.1929, 3444.49)(396.2, 567.25)","Frequency":"13","Mass":"412.2031","Compound Name":"Brucine","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"methyl (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate","retention index":"1.1182053","quantified m/z":"","PubChem ID":"","KEGG ID":"C04867","Alignment Value":"","Annotations":"methyl (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate [ C17 H28 O3, mfg=77.40, db=77.31, overall=77.36, Lipid ID=LMFA01070020, KEGG ID=C04867, METLIN ID=45877 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(595.3815, 803.17)(559.39624, 1211.8772)(560.4009, 693.345)(561.4101, 980.45)(279.19608, 5052.685)(280.19955, 1265.4481)(261.1842, 1323.97)","Frequency":"26","Mass":"280.203","Compound Name":"methyl (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate","HMP ID":"","Ionization mode":"-","LMP ID":"LMFA01070020"},{"Metabolite":"C22 H38 O2 S3","retention index":"1.119455","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C22 H38 O2 S3, mfg=71.21, overall=71.21 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(429.19507, 4375.8965)(430.201, 1725.596)(431.19534, 1369.4507)","Frequency":"31","Mass":"430.2025","Compound Name":"C22 H38 O2 S3","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"256.1307@1.1179403","retention index":"1.1179403","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(255.12334, 5071.114)(256.12772, 1151.2827)(237.11243, 5232.65)(238.11525, 1443.625)","Frequency":"16","Mass":"256.1307","Compound Name":"256.1307@1.1179403","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C22 H40 O4","retention index":"1.1204907","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C22 H40 O4, mfg=78.84, overall=78.84 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(367.2846, 7235.1562)(368.2882, 2052.825)","Frequency":"34","Mass":"368.2921","Compound Name":"C22 H40 O4","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C28 H31 Cl2 N O2","retention index":"1.1212479","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C28 H31 Cl2 N O2, mfg=97.55, overall=97.55 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(518.14215, 10142.037)(519.14624, 3412.9236)(520.13947, 9626.376)(521.144, 2808.0227)(522.1371, 3339.6853)(523.1415, 1267.442)(524.1365, 707.73)(482.16522, 4806.704)(483.16922, 1848.3145)(484.16336, 3292.7773)(485.1657, 1031.518)(486.16266, 676.7057)","Frequency":"37","Mass":"483.1727","Compound Name":"C28 H31 Cl2 N O2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"690.3988@1.1196907","retention index":"1.1196907","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(689.3897, 1216.558)(690.3894, 891.2767)(691.4044, 2636.83)(692.4058, 1056.15)(693.4179, 4038.36)","Frequency":"5","Mass":"690.3988","Compound Name":"690.3988@1.1196907","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"693.6246@1.1223817","retention index":"1.1223817","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(692.61847, 2302.7263)(693.6215, 1278.5037)(694.6228, 844.595)","Frequency":"14","Mass":"693.6246","Compound Name":"693.6246@1.1223817","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"252.172@1.1267663","retention index":"1.1267663","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(503.33456, 842.17163)(251.16441, 5084.16)(252.16705, 1121.7441)(233.1541, 1148.76)","Frequency":"24","Mass":"252.172","Compound Name":"252.172@1.1267663","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"426.0851@1.1240729","retention index":"1.1240729","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(425.07748, 2944.7898)(426.0814, 977.0534)","Frequency":"7","Mass":"426.0851","Compound Name":"426.0851@1.1240729","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Hymenoflorin","retention index":"1.1162913","quantified m/z":"","PubChem ID":"","KEGG ID":"C09480","Alignment Value":"","Annotations":"Hymenoflorin [ C15 H20 O5, mfg=56.36, db=56.39, overall=56.37, CAS ID=51292-63-8, KEGG ID=C09480, METLIN ID=67734 ]","CAS Number":"51292-63-8","ChEBI ID":"","CompositeSpectrum":"(559.2587, 988.385)(560.2534, 634.23)(561.2674, 1753.61)(562.2688, 379.91)(563.2841, 1070.01)(279.12384, 6874.9766)(280.12643, 1599.6888)(281.1123, 978.6)(261.11234, 2253.21)(262.11444, 943.115)","Frequency":"30","Mass":"280.1311","Compound Name":"Hymenoflorin","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"610.4803@1.1088095","retention index":"1.1088095","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(609.47235, 1758.9623)(610.47473, 894.23694)(611.48846, 2352.1934)(612.4915, 1696.57)","Frequency":"12","Mass":"610.4803","Compound Name":"610.4803@1.1088095","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C46 H77 Cl2 N2","retention index":"1.1215084","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C46 H77 Cl2 N2, mfg=77.39, overall=77.39 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(726.53705, 1545.853)(727.5389, 852.25885)(728.53973, 1085.8589)(729.5452, 610.21)","Frequency":"10","Mass":"727.5431","Compound Name":"C46 H77 Cl2 N2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"559.0662@1.122","retention index":"1.122","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(558.0589, 1211.07)","Frequency":"1","Mass":"559.0662","Compound Name":"559.0662@1.122","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Benzoic acid","retention index":"1.1223295","quantified m/z":"","PubChem ID":"","KEGG ID":"C00180","Alignment Value":"","Annotations":"Benzoic acid [ C7 H6 O2, mfg=99.59, db=99.59, overall=99.59, CAS ID=65-85-0, KEGG ID=C00180, HMP ID=HMDB01870, METLIN ID=1297 ]","CAS Number":"65-85-0","ChEBI ID":"","CompositeSpectrum":"(121.02969, 296711.25)(122.0329, 23601.863)(123.03664, 3113.765)","Frequency":"37","Mass":"122.037","Compound Name":"Benzoic acid","HMP ID":"HMDB01870","Ionization mode":"-","LMP ID":""},{"Metabolite":"170.0942@1.1292466","retention index":"1.1292466","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(169.08693, 6019.8594)(170.09004, 1111.8146)","Frequency":"15","Mass":"170.0942","Compound Name":"170.0942@1.1292466","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"192.1147@1.1312207","retention index":"1.1312207","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(191.10725, 2049.825)(192.1129, 882.32)","Frequency":"6","Mass":"192.1147","Compound Name":"192.1147@1.1312207","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"13,14-dihydro-15-keto Prostaglandin J2","retention index":"1.1432635","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"13,14-dihydro-15-keto Prostaglandin J2 [ C20 H30 O4, mfg=77.91, db=77.76, overall=77.84, METLIN ID=45147 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(369.1804, 1025.01)(333.2066, 6562.4873)(334.21008, 1812.9794)(315.19507, 2240.3901)","Frequency":"28","Mass":"334.2141","Compound Name":"13,14-dihydro-15-keto Prostaglandin J2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"458.1516@1.1324393","retention index":"1.1324393","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(493.1216, 3560.316)(494.11752, 1605.9116)(495.1211, 3202.6816)(496.12518, 1232.5074)(457.14236, 1914.1128)(458.14688, 893.4133)(459.1415, 1172.99)","Frequency":"11","Mass":"458.1516","Compound Name":"458.1516@1.1324393","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"alhpa-tocopheronolactone","retention index":"1.1186355","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"alhpa-tocopheronolactone [ C16 H22 O4, mfg=41.40, db=69.44, overall=55.42, Lipid ID=LMPR02020063, METLIN ID=53844 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(591.2762, 1692.41)(555.29443, 1167.665)(277.14438, 33429.27)(278.1472, 22117.975)(279.1518, 16485.37)(280.1546, 1813.08)(259.1345, 743.63)","Frequency":"19","Mass":"278.1517","Compound Name":"alhpa-tocopheronolactone","HMP ID":"","Ionization mode":"-","LMP ID":"LMPR02020063"},{"Metabolite":"450.1802@1.1236876","retention index":"1.1236876","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(449.17188, 4741.704)(450.17526, 1754.2864)(451.16953, 2201.7126)(452.1851, 768.32)","Frequency":"15","Mass":"450.1802","Compound Name":"450.1802@1.1236876","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"456.1457@1.1300471","retention index":"1.1300471","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(455.13757, 2711.7556)(456.1376, 1776.248)(457.14404, 3797.3967)(458.1465, 1707.59)","Frequency":"11","Mass":"456.1457","Compound Name":"456.1457@1.1300471","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C28 H18 N5 O3","retention index":"1.1424845","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C28 H18 N5 O3, mfg=72.70, overall=36.35 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(471.13574, 2848.3135)(472.13663, 1060.1927)(473.13962, 2686.7998)(474.1421, 1136.885)(475.1542, 1256.22)(453.12402, 2794.1748)(454.1235, 960.4)","Frequency":"12","Mass":"472.1456","Compound Name":"C28 H18 N5 O3","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"499.0913@1.1251818","retention index":"1.1251818","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(534.0604, 4717.778)(535.0647, 1195.9226)(536.05786, 6708.5947)(537.061, 1716.13)(538.05566, 3291.015)(539.06055, 681.125)(498.08777, 1350.8301)(499.0901, 663.8675)(500.08194, 1647.4575)","Frequency":"4","Mass":"499.0913","Compound Name":"499.0913@1.1251818","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Aspidin","retention index":"1.1261556","quantified m/z":"","PubChem ID":"","KEGG ID":"C10672","Alignment Value":"","Annotations":"Aspidin [ C25 H32 O8, mfg=88.25, db=88.23, overall=88.24, CAS ID=584-28-1, KEGG ID=C10672, METLIN ID=68481 ]","CAS Number":"584-28-1","ChEBI ID":"","CompositeSpectrum":"(459.20264, 11611.266)(460.20538, 3541.488)(461.20428, 1208.5275)","Frequency":"35","Mass":"460.2099","Compound Name":"Aspidin","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"579.0179@1.126883","retention index":"1.126883","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(578.01, 1555.68)(579.0118, 584.16)(580.0074, 3765.45)(581.0108, 968.49)(582.0046, 2548.25)","Frequency":"4","Mass":"579.0179","Compound Name":"579.0179@1.126883","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C22 H39 Cl3 N2 O","retention index":"1.1274264","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C22 H39 Cl3 N2 O, mfg=68.20, overall=34.10 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(487.18265, 771.64)(451.20312, 3284.5063)(452.20224, 1180.4314)(453.20428, 3674.1626)(454.20557, 1647.2567)(455.2042, 1745.1766)","Frequency":"16","Mass":"452.2124","Compound Name":"C22 H39 Cl3 N2 O","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C34 H46 N4 O8 S","retention index":"1.125221","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C34 H46 N4 O8 S, mfg=96.73, overall=96.73 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(669.2957, 8137.9478)(670.29956, 3232.032)(671.29865, 1217.3212)","Frequency":"33","Mass":"670.303","Compound Name":"C34 H46 N4 O8 S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Clobetasol propionate","retention index":"1.1260794","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"Clobetasol propionate [ C25 H32 Cl F O5, db=58.24, overall=58.24, CAS ID=25122-46-7, METLIN ID=1867 ]","CAS Number":"25122-46-7","ChEBI ID":"","CompositeSpectrum":"(465.18448, 7567.128)(466.18576, 2461.2585)(467.1848, 8214.044)(468.18863, 2651.7249)(469.20425, 2309.25)","Frequency":"22","Mass":"466.1921","Compound Name":"Clobetasol propionate","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C20 H41 Cl N3 S2","retention index":"1.1253303","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C20 H41 Cl N3 S2, mfg=85.80, overall=85.80 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(421.23422, 9864.28)(422.236, 2713.9863)(423.23602, 4904.2754)(424.23978, 1588.5337)","Frequency":"24","Mass":"422.243","Compound Name":"C20 H41 Cl N3 S2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C39 H74 N2 O4 S2","retention index":"1.1257566","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C39 H74 N2 O4 S2, mfg=64.52, overall=64.52 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(697.4991, 2331.2542)(698.50366, 1464.2758)(699.51227, 1023.42145)","Frequency":"23","Mass":"698.5075","Compound Name":"C39 H74 N2 O4 S2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C21 H29 Cl2 N4 O S","retention index":"1.1263896","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C21 H29 Cl2 N4 O S, mfg=79.35, overall=79.35 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(490.11127, 4826.3223)(491.11597, 1621.8423)(492.1087, 4450.0723)(493.11853, 2227.605)(494.1084, 1963.77)(454.13422, 2601.9937)(455.13397, 1569.8201)(456.13312, 1466.864)","Frequency":"33","Mass":"455.1419","Compound Name":"C21 H29 Cl2 N4 O S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Barbiturate","retention index":"1.125763","quantified m/z":"","PubChem ID":"","KEGG ID":"C00813","Alignment Value":"","Annotations":"Barbiturate [ C4 H4 N2 O3, db=58.21, overall=58.21, CAS ID=67-52-7, KEGG ID=C00813, METLIN ID=63410 ]","CAS Number":"67-52-7","ChEBI ID":"","CompositeSpectrum":"(127.01489, 6275.266)(128.0182, 1617.47)","Frequency":"10","Mass":"128.022","Compound Name":"Barbiturate","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"434.2867@1.132055","retention index":"1.132055","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(433.2803, 5617.4688)(434.28195, 1686.8342)","Frequency":"18","Mass":"434.2867","Compound Name":"434.2867@1.132055","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Formimidoyl-fortimicin A","retention index":"1.1272665","quantified m/z":"","PubChem ID":"","KEGG ID":"C17979","Alignment Value":"","Annotations":"Formimidoyl-fortimicin A [ C18 H36 N6 O6, mfg=68.50, db=68.33, overall=68.41, CAS ID=73196-97-1, KEGG ID=C17979, METLIN ID=71975 ]","CAS Number":"73196-97-1","ChEBI ID":"","CompositeSpectrum":"(431.26456, 22813.564)(432.26727, 6217.695)","Frequency":"24","Mass":"432.2719","Compound Name":"Formimidoyl-fortimicin A","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"163.0634@1.1261188","retention index":"1.1261188","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(162.05605, 2984.6467)(163.0585, 918.16)","Frequency":"12","Mass":"163.0634","Compound Name":"163.0634@1.1261188","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C27 H42 Cl O S","retention index":"1.1278253","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C27 H42 Cl O S, mfg=63.40, overall=63.40 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(448.25516, 2930.9736)(449.25818, 1388.675)(450.2673, 992.975)","Frequency":"8","Mass":"449.2624","Compound Name":"C27 H42 Cl O S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Phenylacetic acid","retention index":"1.1291705","quantified m/z":"","PubChem ID":"","KEGG ID":"C07086","Alignment Value":"","Annotations":"Phenylacetic acid [ C8 H8 O2, mfg=62.75, db=62.75, overall=62.75, CAS ID=103-82-2, KEGG ID=C07086, HMP ID=HMDB00209, METLIN ID=129 ]","CAS Number":"103-82-2","ChEBI ID":"","CompositeSpectrum":"(135.04504, 5973.419)(136.04428, 960.8369)","Frequency":"14","Mass":"136.0521","Compound Name":"Phenylacetic acid","HMP ID":"HMDB00209","Ionization mode":"-","LMP ID":""},{"Metabolite":"240.1723@1.1255252","retention index":"1.1255252","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(479.33624, 2376.2048)(480.33905, 964.472)(239.16502, 5338.099)(240.16826, 1536.9958)(221.15445, 5478.01)(222.1578, 1013.45)","Frequency":"13","Mass":"240.1723","Compound Name":"240.1723@1.1255252","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C20 H38 O4","retention index":"1.1208566","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C20 H38 O4, mfg=83.41, overall=83.41 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(341.269, 4257.313)(342.27258, 1154.5256)(323.2587, 10095.46)(324.2623, 2434.365)","Frequency":"27","Mass":"342.2766","Compound Name":"C20 H38 O4","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"620.4642@1.1279339","retention index":"1.1279339","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(619.457, 2731.2659)(620.45905, 1275.7167)(621.44147, 930.318)","Frequency":"13","Mass":"620.4642","Compound Name":"620.4642@1.1279339","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C39 H70 N3 O6","retention index":"1.1285974","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C39 H70 N3 O6, mfg=97.94, overall=97.94 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(675.5195, 15998.118)(676.5228, 7087.8486)(677.5248, 2057.8945)(678.5291, 656.4475)","Frequency":"37","Mass":"676.5268","Compound Name":"C39 H70 N3 O6","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C10 H9 N O7 S","retention index":"1.1276952","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C10 H9 N O7 S, mfg=98.28, overall=98.28 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(286.00272, 28935.707)(287.0062, 3871.115)(288.00217, 2273.3325)(289.004, 568.63)","Frequency":"31","Mass":"287.0101","Compound Name":"C10 H9 N O7 S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"266.8596@1.1282123","retention index":"1.1282123","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(265.85248, 3675.67)","Frequency":"4","Mass":"266.8596","Compound Name":"266.8596@1.1282123","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"583.5156@1.1271707","retention index":"1.1271707","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(582.5094, 1597.8828)(583.5145, 694.72)","Frequency":"7","Mass":"583.5156","Compound Name":"583.5156@1.1271707","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"406.1354@1.1211708","retention index":"1.1211708","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(405.1278, 2535.778)(406.13834, 922.39404)(407.13324, 3757.2798)(408.1382, 924.43)(409.1414, 2414.5)(387.1159, 885.66)","Frequency":"11","Mass":"406.1354","Compound Name":"406.1354@1.1211708","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"13(S)-HpODE","retention index":"1.134","quantified m/z":"","PubChem ID":"","KEGG ID":"C04717","Alignment Value":"","Annotations":"13(S)-HpODE [ C18 H32 O4, mfg=85.55, db=85.53, overall=85.54, CAS ID=33964-75-9, Lipid ID=LMFA02000034, KEGG ID=C04717, METLIN ID=36036 ]","CAS Number":"33964-75-9","ChEBI ID":"","CompositeSpectrum":"(623.4512, 2308.1057)(624.4546, 2268.9668)(625.46594, 2944.73)(347.1963, 5173.44)(311.22263, 80188.54)(312.22586, 15778.803)(293.2121, 43229.54)","Frequency":"28","Mass":"312.2297","Compound Name":"13(S)-HpODE","HMP ID":"","Ionization mode":"-","LMP ID":"LMFA02000034"},{"Metabolite":"508.3726@1.119929","retention index":"1.119929","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(507.36707, 1736.8192)(508.37018, 921.6061)(489.35388, 1932.2549)(490.3594, 867.61)","Frequency":"11","Mass":"508.3726","Compound Name":"508.3726@1.119929","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"402.0856@1.138389","retention index":"1.138389","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(401.07895, 1723.8438)(402.08444, 755.795)","Frequency":"8","Mass":"402.0856","Compound Name":"402.0856@1.138389","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"488.1328@1.1829648","retention index":"1.1829648","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(487.12665, 1500.8849)(488.13422, 846.16504)(489.1357, 1733.94)","Frequency":"4","Mass":"488.1328","Compound Name":"488.1328@1.1829648","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"DG(15:0/22:4(7Z,10Z,13Z,16Z)/0:0)","retention index":"1.1307318","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"DG(15:0/22:4(7Z,10Z,13Z,16Z)/0:0) [ C40 H70 O5, mfg=93.49, db=93.51, overall=93.50, HMP ID=HMDB07089, METLIN ID=58724 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1260.0289, 870.05)(665.487, 1604.1224)(666.4903, 791.8)(667.4889, 1310.12)(629.51306, 18625.414)(630.51746, 7653.821)(631.52, 1974.2266)(632.52374, 560.265)","Frequency":"37","Mass":"630.5205","Compound Name":"DG(15:0/22:4(7Z,10Z,13Z,16Z)/0:0)","HMP ID":"HMDB07089","Ionization mode":"-","LMP ID":""},{"Metabolite":"Palmitoyl glucuronide","retention index":"1.1297914","quantified m/z":"","PubChem ID":"","KEGG ID":"C03033","Alignment Value":"","Annotations":"Palmitoyl glucuronide [ C22 H42 O7, mfg=61.82, db=61.82, overall=61.82, KEGG ID=C03033, HMP ID=HMDB10331, METLIN ID=61652 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(417.28748, 7469.6235)(418.29095, 2053.5881)(419.276, 1722.15)","Frequency":"32","Mass":"418.2937","Compound Name":"Palmitoyl glucuronide","HMP ID":"HMDB10331","Ionization mode":"-","LMP ID":""},{"Metabolite":"506.1361@1.1495771","retention index":"1.1495771","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(505.12878, 2030.4484)(506.12756, 1025.2676)(507.1364, 967.56)(487.1176, 850.18)","Frequency":"6","Mass":"506.1361","Compound Name":"506.1361@1.1495771","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Xanthoxin","retention index":"1.1329747","quantified m/z":"","PubChem ID":"","KEGG ID":"C13453","Alignment Value":"","Annotations":"Xanthoxin [ C15 H22 O3, mfg=85.37, db=85.33, overall=85.35, CAS ID=8066-07-7, KEGG ID=C13453, METLIN ID=64102 ]","CAS Number":"7/7/8066","ChEBI ID":"","CompositeSpectrum":"(535.2807, 776.12)(499.3063, 1074.82)(249.14952, 34556.04)(250.15279, 6428.245)(231.13785, 3329.38)(232.1411, 882.25)","Frequency":"37","Mass":"250.1567","Compound Name":"Xanthoxin","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"147.0323@1.1327444","retention index":"1.1327444","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(146.02504, 4577.622)(147.0369, 1341.75)","Frequency":"5","Mass":"147.0323","Compound Name":"147.0323@1.1327444","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"464.1754@1.134","retention index":"1.134","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(463.1681, 1541.61)","Frequency":"1","Mass":"464.1754","Compound Name":"464.1754@1.134","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"9Z,11E,13-Tetradecatrienal","retention index":"1.1314459","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"9Z,11E,13-Tetradecatrienal [ C14 H22 O, db=61.08, overall=61.08, Lipid ID=LMFA06000182, METLIN ID=46472 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(205.15955, 2144.675)(206.163, 738.31)","Frequency":"17","Mass":"206.1667","Compound Name":"9Z,11E,13-Tetradecatrienal","HMP ID":"","Ionization mode":"-","LMP ID":"LMFA06000182"},{"Metabolite":"7,4''-Dihydroxyflavone","retention index":"1.1360292","quantified m/z":"","PubChem ID":"","KEGG ID":"C12123","Alignment Value":"","Annotations":"7,4''-Dihydroxyflavone [ C15 H10 O4, mfg=83.43, db=83.38, overall=83.40, Lipid ID=LMPK12110035, KEGG ID=C12123, METLIN ID=48471 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(253.05087, 15849.917)(254.05426, 3113.846)","Frequency":"20","Mass":"254.058","Compound Name":"7,4''-Dihydroxyflavone","HMP ID":"","Ionization mode":"-","LMP ID":"LMPK12110035"},{"Metabolite":"224.0355@1.1369822","retention index":"1.1369822","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(447.06415, 676.5)(223.02843, 8940.939)(224.02913, 2151.0027)(225.02147, 1821.6143)","Frequency":"26","Mass":"224.0355","Compound Name":"224.0355@1.1369822","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"500.1803@1.1376593","retention index":"1.1376593","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(499.1731, 2049.18)","Frequency":"2","Mass":"500.1803","Compound Name":"500.1803@1.1376593","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"344.2345@1.1393147","retention index":"1.1393147","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(343.22705, 14715.07)(344.2288, 2018.18)","Frequency":"2","Mass":"344.2345","Compound Name":"344.2345@1.1393147","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"330.2405@1.1565919","retention index":"1.1565919","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(329.23364, 3599.9568)(330.2356, 1042.41)","Frequency":"3","Mass":"330.2405","Compound Name":"330.2405@1.1565919","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C13 H17 N O6","retention index":"1.1422477","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C13 H17 N O6, mfg=96.31, overall=96.31 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(282.09842, 19566.549)(283.10297, 3139.5725)(284.10257, 748.27405)","Frequency":"31","Mass":"283.1057","Compound Name":"C13 H17 N O6","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C18 H7 Cl N3","retention index":"1.139788","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C18 H7 Cl N3, mfg=68.11, overall=68.11 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(299.02643, 5133.3813)(300.028, 1571.815)(301.01776, 1535.1825)","Frequency":"36","Mass":"300.0337","Compound Name":"C18 H7 Cl N3","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"294.1118@1.157915","retention index":"1.157915","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(293.1031, 1215.8501)","Frequency":"2","Mass":"294.1118","Compound Name":"294.1118@1.157915","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Indole-3-carboxaldehyde","retention index":"1.14343","quantified m/z":"","PubChem ID":"","KEGG ID":"C08493","Alignment Value":"","Annotations":"Indole-3-carboxaldehyde [ C9 H7 N O, mfg=99.80, db=99.80, overall=99.80, CAS ID=487-89-8, KEGG ID=C08493, METLIN ID=67018 ]","CAS Number":"487-89-8","ChEBI ID":"","CompositeSpectrum":"(144.04558, 895805.75)(145.04892, 88503.875)(146.05154, 5782.713)(147.05104, 754.2278)","Frequency":"37","Mass":"145.0529","Compound Name":"Indole-3-carboxaldehyde","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C42 H71 Cl N2 O","retention index":"1.1445756","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C42 H71 Cl N2 O, mfg=85.83, overall=85.83 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(689.4927, 1279.145)(690.5038, 707.565)(653.5139, 7259.3013)(654.51746, 3469.1082)(655.5287, 3503.7861)(656.5329, 1154.325)","Frequency":"35","Mass":"654.5217","Compound Name":"C42 H71 Cl N2 O","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"404.2586@1.162812","retention index":"1.162812","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(439.2225, 1029.35)(403.24982, 1909.2983)(404.25366, 910.915)(385.2414, 2163.83)","Frequency":"13","Mass":"404.2586","Compound Name":"404.2586@1.162812","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Hexadecanedioic acid","retention index":"1.1530219","quantified m/z":"","PubChem ID":"","KEGG ID":"C08260","Alignment Value":"","Annotations":"Hexadecanedioic acid [ C16 H30 O4, mfg=70.34, db=70.35, overall=70.35, CAS ID=505-54-4, Lipid ID=LMFA01170022, KEGG ID=C08260, HMP ID=HMDB00672, METLIN ID=5642 ]","CAS Number":"505-54-4","ChEBI ID":"","CompositeSpectrum":"(285.20682, 9781.497)(286.21027, 2138.7148)(287.2069, 1235.52)","Frequency":"31","Mass":"286.2142","Compound Name":"Hexadecanedioic acid","HMP ID":"HMDB00672","Ionization mode":"-","LMP ID":"LMFA01170022"},{"Metabolite":"Botrydial","retention index":"1.1455373","quantified m/z":"","PubChem ID":"","KEGG ID":"C09622","Alignment Value":"","Annotations":"Botrydial [ C17 H26 O5, mfg=37.62, db=34.27, overall=35.94, KEGG ID=C09622, METLIN ID=53517 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(619.3438, 793.01)(309.17078, 18331.438)(310.17404, 3762.3293)(311.16943, 17736.45)(312.173, 2973.3367)(313.1763, 2506.9434)(291.15842, 1806.7567)","Frequency":"37","Mass":"310.1781","Compound Name":"Botrydial","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"271.0149@1.1458058","retention index":"1.1458058","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(270.0075, 1914.238)","Frequency":"5","Mass":"271.0149","Compound Name":"271.0149@1.1458058","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"154.0993@1.1275278","retention index":"1.1275278","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(307.19147, 6040.31)(308.1949, 1495.38)(153.0919, 4023.7087)(154.09561, 1520.37)","Frequency":"9","Mass":"154.0993","Compound Name":"154.0993@1.1275278","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"epi-4''-hydroxyjasmonic acid","retention index":"1.1631896","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"epi-4''-hydroxyjasmonic acid [ C12 H18 O4, mfg=74.74, db=74.69, overall=74.71, Lipid ID=LMFA02020008, METLIN ID=36076 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(451.2374, 669.13)(225.11319, 22742.6)(226.11668, 4779.9243)(207.10239, 18366.121)(208.10576, 4829.5566)","Frequency":"21","Mass":"226.1206","Compound Name":"epi-4''-hydroxyjasmonic acid","HMP ID":"","Ionization mode":"-","LMP ID":"LMFA02020008"},{"Metabolite":"C19 H30 N10 O","retention index":"1.1576843","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C19 H30 N10 O, mfg=66.97, overall=66.97 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(413.25385, 3142.2654)(414.2542, 1109.1282)(395.2426, 1121.37)","Frequency":"29","Mass":"414.2619","Compound Name":"C19 H30 N10 O","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"298.2132@1.1489933","retention index":"1.1489933","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(595.4177, 650.25)(297.206, 3614.4236)(298.20892, 1045.1641)","Frequency":"8","Mass":"298.2132","Compound Name":"298.2132@1.1489933","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"376.1081@1.1353257","retention index":"1.1353257","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(375.10065, 1930.068)(376.1118, 1325.68)","Frequency":"5","Mass":"376.1081","Compound Name":"376.1081@1.1353257","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"9S-hydroxy-12R,13S-epoxy-10E,15Z-octadecadienoic acid","retention index":"1.1565818","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"9S-hydroxy-12R,13S-epoxy-10E,15Z-octadecadienoic acid [ C18 H30 O4, mfg=79.32, db=79.25, overall=79.29, METLIN ID=36027 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(309.20602, 9968.097)(310.20917, 2238.175)","Frequency":"17","Mass":"310.2137","Compound Name":"9S-hydroxy-12R,13S-epoxy-10E,15Z-octadecadienoic acid","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C37 H62 N9 O4","retention index":"1.1522564","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C37 H62 N9 O4, mfg=64.50, overall=64.50 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(695.48486, 1642.2567)(696.48883, 902.06805)","Frequency":"17","Mass":"696.4945","Compound Name":"C37 H62 N9 O4","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"224.1771@1.1483674","retention index":"1.1483674","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(447.34644, 2130.825)(448.35086, 1011.745)(449.34888, 1403.475)(450.3657, 571.83)(451.3767, 1044.23)(223.1694, 3608.8337)(224.17365, 1352.865)(205.1595, 1008.24)","Frequency":"17","Mass":"224.1771","Compound Name":"224.1771@1.1483674","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"374.1104@1.1517346","retention index":"1.1517346","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(373.10297, 2133.6401)(374.1144, 529.51)(375.0995, 2620.53)","Frequency":"2","Mass":"374.1104","Compound Name":"374.1104@1.1517346","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Embelin","retention index":"1.1502733","quantified m/z":"","PubChem ID":"","KEGG ID":"C10342","Alignment Value":"","Annotations":"Embelin [ C17 H26 O4, mfg=81.14, db=81.14, overall=81.14, CAS ID=550-24-3, KEGG ID=C10342, METLIN ID=43201 ]","CAS Number":"550-24-3","ChEBI ID":"","CompositeSpectrum":"(293.17593, 31752.094)(294.17917, 6035.812)(295.18546, 3196.145)","Frequency":"28","Mass":"294.1831","Compound Name":"Embelin","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C38 H62 N10 O","retention index":"1.153481","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C38 H62 N10 O, mfg=70.77, overall=70.77 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(673.504, 17834.2)(674.50745, 8160.472)","Frequency":"37","Mass":"674.5113","Compound Name":"C38 H62 N10 O","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"DG(15:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)","retention index":"1.1532649","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"DG(15:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0) [ C40 H68 O5, mfg=94.82, db=94.81, overall=94.81, HMP ID=HMDB07091, METLIN ID=58726 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1256.003, 9525.709)(1257.0066, 8553.39)(1258.0111, 4658.2656)(1259.0164, 2167.0496)(1260.0226, 1362.1635)(663.4749, 3884.6326)(664.4781, 1927.7141)(665.4808, 2178.6448)(666.48346, 804.9033)(627.4985, 66135.34)(628.50195, 28685.643)(629.5092, 5218.62)","Frequency":"37","Mass":"628.5058","Compound Name":"DG(15:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)","HMP ID":"HMDB07091","Ionization mode":"-","LMP ID":""},{"Metabolite":"237.1123@1.153179","retention index":"1.153179","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(236.10524, 10871.617)(237.11153, 2988.4714)(238.11214, 1139.0566)","Frequency":"11","Mass":"237.1123","Compound Name":"237.1123@1.153179","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Rishitin","retention index":"1.1470741","quantified m/z":"","PubChem ID":"","KEGG ID":"C09715","Alignment Value":"","Annotations":"Rishitin [ C14 H22 O2, mfg=80.84, db=80.80, overall=80.82, CAS ID=18178-54-6, KEGG ID=C09715, METLIN ID=67903 ]","CAS Number":"18178-54-6","ChEBI ID":"","CompositeSpectrum":"(479.2986, 725.27)(443.3137, 2461.44)(444.3163, 910.77)(221.15462, 10121.596)(222.15741, 2039.2919)","Frequency":"31","Mass":"222.1619","Compound Name":"Rishitin","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"538.4223@1.1561501","retention index":"1.1561501","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(537.41455, 2425.8599)(538.41766, 1292.505)","Frequency":"5","Mass":"538.4223","Compound Name":"538.4223@1.1561501","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Alloxydim","retention index":"1.1541116","quantified m/z":"","PubChem ID":"","KEGG ID":"C18772","Alignment Value":"","Annotations":"Alloxydim [ C17 H25 N O5, mfg=86.16, db=86.16, overall=86.16, CAS ID=55634-91-8, KEGG ID=C18772, METLIN ID=72543 ]","CAS Number":"55634-91-8","ChEBI ID":"","CompositeSpectrum":"(322.16595, 54603.44)(323.17245, 12844.697)(324.17517, 2257.4082)","Frequency":"29","Mass":"323.1731","Compound Name":"Alloxydim","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"234.162@1.0738448","retention index":"1.0738448","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(503.2973, 963.04)(467.3222, 2350.88)(468.3251, 965.88)(469.3236, 3666.8)(470.3239, 1256.06)(471.342, 2034.23)(269.1319, 1053.14)(233.15471, 3086.2256)(234.15536, 1065.7761)(235.1609, 790.56)","Frequency":"18","Mass":"234.162","Compound Name":"234.162@1.0738448","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"3-Hydroxy-2-methylpyridine-4,5-dicarboxylate","retention index":"1.1547","quantified m/z":"","PubChem ID":"","KEGG ID":"C04604","Alignment Value":"","Annotations":"3-Hydroxy-2-methylpyridine-4,5-dicarboxylate [ C8 H7 N O5, mfg=86.79, db=86.79, overall=86.79, KEGG ID=C04604, HMP ID=HMDB06955, METLIN ID=58602 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(196.02531, 24907.07)(197.02986, 2683.0144)(198.03665, 1080.015)","Frequency":"36","Mass":"197.0326","Compound Name":"3-Hydroxy-2-methylpyridine-4,5-dicarboxylate","HMP ID":"HMDB06955","Ionization mode":"-","LMP ID":""},{"Metabolite":"182.0104@1.1542106","retention index":"1.1542106","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(181.00328, 4010.0667)(182.00775, 1256.1799)","Frequency":"3","Mass":"182.0104","Compound Name":"182.0104@1.1542106","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C16 H24 N4","retention index":"1.1905035","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C16 H24 N4, mfg=75.31, overall=75.31 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(543.3879, 643.18)(271.19202, 6646.156)(272.19467, 1900.0978)(273.1996, 807.445)(253.18028, 5312.4717)(254.18259, 1783.905)","Frequency":"26","Mass":"272.199","Compound Name":"C16 H24 N4","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"376.2244@1.153613","retention index":"1.153613","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(787.419, 584.85)(411.1944, 2701.42)(375.21646, 6990.5474)(376.2206, 1859.6935)(357.20697, 4873.162)(358.21164, 1477.58)","Frequency":"12","Mass":"376.2244","Compound Name":"376.2244@1.153613","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"388.2812@1.1579933","retention index":"1.1579933","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(387.27524, 1293.8799)","Frequency":"2","Mass":"388.2812","Compound Name":"388.2812@1.1579933","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"320.1974@1.156133","retention index":"1.156133","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(319.1906, 2134.7625)(320.1931, 941.44)","Frequency":"4","Mass":"320.1974","Compound Name":"320.1974@1.156133","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C15 H26 N3 O3","retention index":"1.154856","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C15 H26 N3 O3, mfg=63.05, overall=63.05 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(295.18927, 3096.1443)(296.19363, 954.07227)(277.1792, 1313.74)","Frequency":"21","Mass":"296.1964","Compound Name":"C15 H26 N3 O3","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"(10S)-Juvenile hormone III diol","retention index":"1.1572257","quantified m/z":"","PubChem ID":"","KEGG ID":"C16505","Alignment Value":"","Annotations":"(10S)-Juvenile hormone III diol [ C16 H28 O4, mfg=55.59, db=33.85, overall=44.72, CAS ID=, KEGG ID=C16505, METLIN ID=64605 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(567.3871, 708.06665)(283.1909, 6737.7144)(284.19412, 1472.7035)(285.1793, 1591.45)(265.1796, 3204.2031)(266.18195, 998.885)","Frequency":"28","Mass":"284.198","Compound Name":"(10S)-Juvenile hormone III diol","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"292.0983@1.1577964","retention index":"1.1577964","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(291.09088, 2626.49)(292.0947, 754.36)(293.0819, 723.55)","Frequency":"2","Mass":"292.0983","Compound Name":"292.0983@1.1577964","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"18-hydroxy-9S,10R-epoxy-stearic acid","retention index":"1.1551886","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"18-hydroxy-9S,10R-epoxy-stearic acid [ C18 H34 O4, mfg=60.68, db=60.69, overall=60.69, Lipid ID=LMFA02000004, METLIN ID=36011 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(313.23776, 13530.952)(314.2412, 2791.8477)(315.2395, 2893.83)(295.2271, 3785.4)","Frequency":"25","Mass":"314.245","Compound Name":"18-hydroxy-9S,10R-epoxy-stearic acid","HMP ID":"","Ionization mode":"-","LMP ID":"LMFA02000004"},{"Metabolite":"Istamycin A3","retention index":"1.1572971","quantified m/z":"","PubChem ID":"","KEGG ID":"C17989","Alignment Value":"","Annotations":"Istamycin A3 [ C18 H36 N6 O5, mfg=65.33, db=65.17, overall=65.25, KEGG ID=C17989, METLIN ID=71985 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(415.2693, 6113.4565)(416.27264, 1829.9701)(397.2548, 1506.33)","Frequency":"18","Mass":"416.2766","Compound Name":"Istamycin A3","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Sugetriol","retention index":"1.1680126","quantified m/z":"","PubChem ID":"","KEGG ID":"C17502","Alignment Value":"","Annotations":"Sugetriol [ C15 H24 O3, mfg=44.62, db=56.92, overall=50.77, KEGG ID=C17502, METLIN ID=71742 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(539.3579, 995.495)(269.1758, 5384.025)(270.17804, 1345.9539)(251.1644, 7841.117)(252.168, 4028.72)","Frequency":"33","Mass":"270.1829","Compound Name":"Sugetriol","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"392.1061@1.1574049","retention index":"1.1574049","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(391.09692, 1506.24)(392.0963, 1022.43)(393.1096, 734.66)","Frequency":"4","Mass":"392.1061","Compound Name":"392.1061@1.1574049","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"362.2445@1.1388685","retention index":"1.1388685","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(723.4815, 565.26)(397.2147, 678.33)(361.23645, 3751.4546)(362.2398, 1085.717)(343.2273, 15130.03)(344.231, 3851.31)","Frequency":"21","Mass":"362.2445","Compound Name":"362.2445@1.1388685","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"3?,5?-Dihydroxycholan-24-oic Acid","retention index":"1.0939356","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"3?,5?-Dihydroxycholan-24-oic Acid [ C24 H40 O4, db=59.22, overall=59.22, METLIN ID=42987 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(391.2833, 4957.23)(392.2833, 1281.345)(195.13887, 2589.047)(196.1418, 782.5)","Frequency":"23","Mass":"196.1458","Compound Name":"3?,5?-Dihydroxycholan-24-oic Acid","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"264.1714@1.1262895","retention index":"1.1262895","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(263.16434, 3359.6274)(264.16626, 1061.1637)(245.15305, 1237.095)","Frequency":"13","Mass":"264.1714","Compound Name":"264.1714@1.1262895","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C15 H24 O4","retention index":"1.1598713","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C15 H24 O4, mfg=84.74, overall=84.74 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(535.3229, 819.58)(267.15985, 17114.53)(268.16302, 3160.4968)","Frequency":"35","Mass":"268.1668","Compound Name":"C15 H24 O4","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Tetradecanedioic acid","retention index":"1.1574907","quantified m/z":"","PubChem ID":"","KEGG ID":"C11002","Alignment Value":"","Annotations":"Tetradecanedioic acid [ C14 H26 O4, mfg=84.01, db=83.96, overall=83.99, CAS ID=821-38-5, Lipid ID=LMFA01170018, KEGG ID=C11002, HMP ID=HMDB00872, METLIN ID=5833 ]","CAS Number":"821-38-5","ChEBI ID":"","CompositeSpectrum":"(257.17557, 8928.644)(258.17908, 1645.6212)(239.1651, 4639.88)","Frequency":"34","Mass":"258.1831","Compound Name":"Tetradecanedioic acid","HMP ID":"HMDB00872","Ionization mode":"-","LMP ID":"LMFA01170018"},{"Metabolite":"9-oxo-nonanoic acid","retention index":"1.1583015","quantified m/z":"","PubChem ID":"","KEGG ID":"C16322","Alignment Value":"","Annotations":"9-oxo-nonanoic acid [ C9 H16 O3, mfg=80.62, db=76.19, overall=78.41, KEGG ID=C16322, METLIN ID=35846 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(343.21362, 8028.1772)(344.21722, 1743.1915)(171.10257, 11672.682)(172.10593, 1688.1447)(173.09535, 752.9367)(153.09164, 1834.3232)","Frequency":"34","Mass":"172.1099","Compound Name":"9-oxo-nonanoic acid","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"435.3116@1.1590219","retention index":"1.1590219","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(434.30304, 2194.0034)","Frequency":"9","Mass":"435.3116","Compound Name":"435.3116@1.1590219","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C21 H46 N3 O S2","retention index":"1.1587759","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C21 H46 N3 O S2, mfg=96.77, overall=96.77 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(419.3011, 5475.684)(420.3042, 1525.0496)(421.2991, 781.8308)","Frequency":"37","Mass":"420.3083","Compound Name":"C21 H46 N3 O S2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"DL-9-hydroxy stearic acid","retention index":"1.1617153","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"DL-9-hydroxy stearic acid [ C18 H36 O3, mfg=82.43, db=82.35, overall=82.39, Lipid ID=LMFA01050061, METLIN ID=35439 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(299.25876, 6923.8003)(300.26218, 1616.6172)(281.24774, 870.57)","Frequency":"26","Mass":"300.2657","Compound Name":"DL-9-hydroxy stearic acid","HMP ID":"","Ionization mode":"-","LMP ID":"LMFA01050061"},{"Metabolite":"648.1242@1.1622841","retention index":"1.1622841","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(647.11816, 1394.97)","Frequency":"2","Mass":"648.1242","Compound Name":"648.1242@1.1622841","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C14 H20 O4","retention index":"1.1465263","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C14 H20 O4, mfg=75.05, overall=75.05 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(503.2592, 1535.15)(251.12866, 4720.986)(252.13182, 1085.8015)(233.11801, 1544.45)","Frequency":"24","Mass":"252.1358","Compound Name":"C14 H20 O4","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C13 H22 O2","retention index":"1.1624788","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C13 H22 O2, mfg=86.30, overall=86.30 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(209.1546, 12295.188)(210.15811, 1982.117)(191.1444, 669.23)","Frequency":"35","Mass":"210.1619","Compound Name":"C13 H22 O2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"266.1154@1.1476097","retention index":"1.1476097","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(531.2258, 914.41003)(265.1079, 2274.7812)(266.10883, 858.046)(267.0982, 700.37)(247.097, 2159.0)(248.0937, 752.15)","Frequency":"14","Mass":"266.1154","Compound Name":"266.1154@1.1476097","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C21 H48 N6 S2","retention index":"1.1647763","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C21 H48 N6 S2, mfg=77.71, overall=77.71 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(483.31055, 1659.5)(484.31482, 863.23)(447.33142, 3035.663)(448.33414, 1039.6615)(449.32703, 785.025)","Frequency":"27","Mass":"448.3388","Compound Name":"C21 H48 N6 S2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Carnosol","retention index":"1.1677306","quantified m/z":"","PubChem ID":"","KEGG ID":"C09069","Alignment Value":"","Annotations":"Carnosol [ C20 H26 O4, mfg=75.22, db=75.09, overall=75.15, CAS ID=5957-80-2, KEGG ID=C09069, METLIN ID=44853 ]","CAS Number":"5957-80-2","ChEBI ID":"","CompositeSpectrum":"(365.1507, 738.18)(329.17468, 6457.698)(330.17783, 1742.1926)","Frequency":"26","Mass":"330.183","Compound Name":"Carnosol","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Compactin diol lactone","retention index":"1.1720889","quantified m/z":"","PubChem ID":"","KEGG ID":"C14183","Alignment Value":"","Annotations":"Compactin diol lactone [ C18 H26 O4, mfg=69.05, db=68.94, overall=68.99, CAS ID=58889-19-3, KEGG ID=C14183, METLIN ID=69858 ]","CAS Number":"58889-19-3","ChEBI ID":"","CompositeSpectrum":"(305.1754, 4437.634)(306.17844, 1352.9044)(287.16385, 3514.0898)(288.169, 1418.07)","Frequency":"16","Mass":"306.1827","Compound Name":"Compactin diol lactone","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Teniposide","retention index":"1.16396","quantified m/z":"","PubChem ID":"","KEGG ID":"C11153","Alignment Value":"","Annotations":"Teniposide [ C32 H32 O13 S, mfg=86.53, db=86.77, overall=86.65, CAS ID=29767-20-2, KEGG ID=C11153, METLIN ID=44406 ]","CAS Number":"29767-20-2","ChEBI ID":"","CompositeSpectrum":"(655.1471, 8763.566)(656.15076, 2584.2314)(657.15424, 1017.11005)","Frequency":"36","Mass":"656.1547","Compound Name":"Teniposide","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C28 H28 Cl2 O16","retention index":"1.1640114","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C28 H28 Cl2 O16, mfg=73.21, overall=73.21 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(689.0678, 4635.9595)(690.0716, 1467.7592)(691.06616, 5051.6396)(692.0701, 1460.206)","Frequency":"25","Mass":"690.0748","Compound Name":"C28 H28 Cl2 O16","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"262.1204@1.1524973","retention index":"1.1524973","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(297.093, 676.08)(261.1131, 4507.0684)(262.11426, 1431.4116)","Frequency":"8","Mass":"262.1204","Compound Name":"262.1204@1.1524973","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"3,4,2'',4'',6'',beta-Hexahydroxychalcone 2''-glucoside","retention index":"1.1641788","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"3,4,2'',4'',6'',beta-Hexahydroxychalcone 2''-glucoside [ C21 H22 O12, db=54.18, overall=54.18, Lipid ID=LMPK12120370, METLIN ID=52173 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(465.1053, 3283.1653)(466.10965, 1010.4109)(467.10333, 3487.6272)(468.10742, 1045.6416)(469.12173, 1695.8833)(470.1204, 0.0)(471.1307, 2859.72)","Frequency":"15","Mass":"466.1109","Compound Name":"3,4,2'',4'',6'',beta-Hexahydroxychalcone 2''-glucoside","HMP ID":"","Ionization mode":"-","LMP ID":"LMPK12120370"},{"Metabolite":"Aspulvinone H","retention index":"1.164044","quantified m/z":"","PubChem ID":"","KEGG ID":"C02008","Alignment Value":"","Annotations":"Aspulvinone H [ C27 H28 O5, mfg=77.22, db=77.28, overall=77.25, CAS ID=57744-69-1, KEGG ID=C02008, METLIN ID=65698 ]","CAS Number":"57744-69-1","ChEBI ID":"","CompositeSpectrum":"(431.18372, 14965.572)(432.18713, 3602.5476)(433.1904, 1232.2332)","Frequency":"37","Mass":"432.1911","Compound Name":"Aspulvinone H","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"334.1779@1.1526685","retention index":"1.1526685","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(333.17007, 2918.6956)(334.1725, 1171.6466)","Frequency":"9","Mass":"334.1779","Compound Name":"334.1779@1.1526685","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"161.0474@1.167375","retention index":"1.167375","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(160.04045, 3477.0576)(161.0474, 1036.64)","Frequency":"13","Mass":"161.0474","Compound Name":"161.0474@1.167375","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C34 H17 N12 O5","retention index":"1.1652935","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C34 H17 N12 O5, mfg=71.65, overall=71.65 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(672.1373, 3801.102)(673.141, 1274.073)","Frequency":"31","Mass":"673.1444","Compound Name":"C34 H17 N12 O5","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C12 H22 N3 O3","retention index":"1.164053","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C12 H22 N3 O3, mfg=74.56, overall=74.56 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(511.3231, 690.38)(255.15977, 7650.002)(256.16202, 1461.5275)(257.1481, 707.29)(237.14885, 4228.955)(238.1504, 1092.2)","Frequency":"33","Mass":"256.1672","Compound Name":"C12 H22 N3 O3","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"240.0995@1.1770287","retention index":"1.1770287","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(275.0698, 3665.14)(276.0761, 790.25)(277.0703, 1589.65)(239.09206, 4261.26)(240.09476, 1109.3385)(241.0792, 929.26)(221.0818, 2222.2)(222.083, 667.91)","Frequency":"13","Mass":"240.0995","Compound Name":"240.0995@1.1770287","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"9,10-dihydroxy stearic acid","retention index":"1.1673945","quantified m/z":"","PubChem ID":"","KEGG ID":"C19622","Alignment Value":"","Annotations":"9,10-dihydroxy stearic acid [ C18 H36 O4, mfg=76.73, db=76.74, overall=76.73, Lipid ID=LMFA01050090, KEGG ID=C19622, METLIN ID=35467 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(667.4939, 818.975)(315.25363, 10076.204)(316.2571, 2135.8992)(317.2519, 966.31006)","Frequency":"37","Mass":"316.2608","Compound Name":"9,10-dihydroxy stearic acid","HMP ID":"","Ionization mode":"-","LMP ID":"LMFA01050090"},{"Metabolite":"Ferimzone","retention index":"1.1578294","quantified m/z":"","PubChem ID":"","KEGG ID":"C18579","Alignment Value":"","Annotations":"Ferimzone [ C15 H18 N4, mfg=79.94, db=79.95, overall=79.94, CAS ID=89269-64-7, KEGG ID=C18579, METLIN ID=72381 ]","CAS Number":"89269-64-7","ChEBI ID":"","CompositeSpectrum":"(543.27026, 986.325)(544.2741, 809.83)(545.2575, 2092.95)(546.2571, 0.0)(547.2605, 1982.14)(548.2576, 0.0)(549.2638, 1712.74)(507.2923, 666.69)(289.1197, 1348.49)(253.14445, 15425.861)(254.14767, 2826.545)(235.13304, 4162.9644)(236.13579, 2168.4133)","Frequency":"36","Mass":"254.1518","Compound Name":"Ferimzone","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"352.2246@1.17733","retention index":"1.17733","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(351.21738, 7244.939)(352.22052, 1957.1047)(353.217, 1559.033)(333.20624, 5880.2803)(334.2095, 1471.925)","Frequency":"19","Mass":"352.2246","Compound Name":"352.2246@1.17733","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"692.519@1.172108","retention index":"1.172108","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(691.5126, 3962.5076)(692.5168, 2007.3638)(693.51953, 1094.5349)","Frequency":"11","Mass":"692.519","Compound Name":"692.519@1.172108","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"278.151@1.1739726","retention index":"1.1739726","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(313.1197, 796.63)(277.14435, 11101.324)(278.14734, 4210.4375)(279.1523, 4011.84)(259.1328, 1252.6566)","Frequency":"18","Mass":"278.151","Compound Name":"278.151@1.1739726","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"1,11-Undecanedicarboxylic acid","retention index":"1.1688803","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"1,11-Undecanedicarboxylic acid [ C13 H24 O4, mfg=86.33, db=86.33, overall=86.33, CAS ID=505-52-2, Lipid ID=LMFA01170014, HMP ID=HMDB02327, METLIN ID=6622 ]","CAS Number":"505-52-2","ChEBI ID":"","CompositeSpectrum":"(523.3046, 744.07)(487.32755, 1796.1066)(243.16019, 17309.482)(244.16359, 2612.2212)(245.1572, 993.12)(225.14882, 2244.49)(226.1475, 979.21)","Frequency":"37","Mass":"244.1674","Compound Name":"1,11-Undecanedicarboxylic acid","HMP ID":"HMDB02327","Ionization mode":"-","LMP ID":"LMFA01170014"},{"Metabolite":"2-Hydroxymyristic Acid","retention index":"1.1699609","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"2-Hydroxymyristic Acid [ C14 H28 O3, mfg=78.80, db=78.77, overall=78.78, CAS ID=2507-55-3, HMP ID=HMDB02261, METLIN ID=6579 ]","CAS Number":"2507-55-3","ChEBI ID":"","CompositeSpectrum":"(243.19536, 8890.501)(244.19925, 1653.2039)","Frequency":"37","Mass":"244.2033","Compound Name":"2-Hydroxymyristic Acid","HMP ID":"HMDB02261","Ionization mode":"-","LMP ID":""},{"Metabolite":"C24 H28 Cl2 N O3","retention index":"1.1616752","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C24 H28 Cl2 N O3, mfg=67.48, overall=67.48 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(447.1361, 3562.0376)(448.1377, 1335.4464)(449.1393, 3035.821)(450.1391, 1244.6975)(429.12753, 1980.1472)(430.13135, 1009.54755)(431.1323, 2467.4849)(432.1379, 630.72)(433.1447, 870.44)","Frequency":"25","Mass":"448.1435","Compound Name":"C24 H28 Cl2 N O3","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"474.1469@1.1338139","retention index":"1.1338139","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(509.11285, 1038.614)(510.1208, 801.41)(473.1386, 2456.8594)(474.13867, 1039.7411)(475.1412, 975.38007)","Frequency":"14","Mass":"474.1469","Compound Name":"474.1469@1.1338139","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"206.0942@1.1612014","retention index":"1.1612014","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(205.08691, 3086.5293)(206.09036, 844.5221)","Frequency":"12","Mass":"206.0942","Compound Name":"206.0942@1.1612014","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"374.2083@1.1691821","retention index":"1.1691821","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(747.40234, 629.70996)(409.17792, 1461.9442)(410.1707, 488.69)(373.20047, 6817.6377)(374.20435, 1945.1807)(375.1848, 1954.47)(355.18713, 4258.65)(356.18546, 1792.25)(357.1941, 4338.52)","Frequency":"18","Mass":"374.2083","Compound Name":"374.2083@1.1691821","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Nigakilactone B","retention index":"1.1701047","quantified m/z":"","PubChem ID":"","KEGG ID":"C17013","Alignment Value":"","Annotations":"Nigakilactone B [ C22 H32 O6, mfg=77.94, db=77.71, overall=77.82, CAS ID=24148-77-4, KEGG ID=C17013, METLIN ID=71502 ]","CAS Number":"24148-77-4","ChEBI ID":"","CompositeSpectrum":"(427.18903, 1328.4299)(391.21207, 7763.427)(392.2155, 2252.5486)(373.2009, 5111.5947)(374.20444, 1663.6034)","Frequency":"16","Mass":"392.2195","Compound Name":"Nigakilactone B","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"15-keto-PGE2","retention index":"1.1754178","quantified m/z":"","PubChem ID":"","KEGG ID":"C04707","Alignment Value":"","Annotations":"15-keto-PGE2 [ C20 H30 O5, mfg=78.85, db=78.68, overall=78.77, Lipid ID=LMFA03010030, KEGG ID=C04707, METLIN ID=36107 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(385.17746, 2506.4277)(386.18137, 1442.301)(387.18445, 3028.5168)(388.1883, 758.45)(349.20187, 12008.086)(350.2052, 3279.316)(331.19116, 2937.9849)(332.19226, 877.82996)","Frequency":"25","Mass":"350.2089","Compound Name":"15-keto-PGE2","HMP ID":"","Ionization mode":"-","LMP ID":"LMFA03010030"},{"Metabolite":"128.0472@1.1706789","retention index":"1.1706789","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(255.0865, 1136.4033)(127.04002, 2274.698)(128.035, 233.15)","Frequency":"5","Mass":"128.0472","Compound Name":"128.0472@1.1706789","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"164.1199@1.158488","retention index":"1.158488","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(163.11255, 2428.642)","Frequency":"14","Mass":"164.1199","Compound Name":"164.1199@1.158488","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"6-keto-n-caprylic acid","retention index":"1.1644487","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"6-keto-n-caprylic acid [ C8 H14 O3, mfg=70.38, db=45.01, overall=57.70, Lipid ID=LMFA01060020, METLIN ID=35715 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(315.1827, 5412.09)(316.1862, 1326.82)(157.08678, 5446.8364)(158.09029, 1264.2733)(159.0819, 1357.14)(139.0759, 2298.48)","Frequency":"23","Mass":"158.094","Compound Name":"6-keto-n-caprylic acid","HMP ID":"","Ionization mode":"-","LMP ID":"LMFA01060020"},{"Metabolite":"504.1347@1.1498592","retention index":"1.1498592","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(503.12695, 2181.3784)(504.1266, 896.8678)(505.1317, 2087.0413)(506.12726, 1124.515)(485.11548, 1223.4401)","Frequency":"12","Mass":"504.1347","Compound Name":"504.1347@1.1498592","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Dodecanedioic acid","retention index":"1.1756431","quantified m/z":"","PubChem ID":"","KEGG ID":"C02678","Alignment Value":"","Annotations":"Dodecanedioic acid [ C12 H22 O4, mfg=76.39, db=76.40, overall=76.39, CAS ID=693-23-2, Lipid ID=LMFA01170009, KEGG ID=C02678, HMP ID=HMDB00623, METLIN ID=5596 ]","CAS Number":"693-23-2","ChEBI ID":"","CompositeSpectrum":"(229.1445, 12116.757)(230.14781, 1781.7012)(231.14035, 1032.99)","Frequency":"36","Mass":"230.1518","Compound Name":"Dodecanedioic acid","HMP ID":"HMDB00623","Ionization mode":"-","LMP ID":"LMFA01170009"},{"Metabolite":"C19 H36 S3","retention index":"1.2121066","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C19 H36 S3, mfg=87.32, overall=87.32 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(359.19077, 5902.3467)(360.19287, 1648.1963)(361.18713, 1381.9767)","Frequency":"22","Mass":"360.1963","Compound Name":"C19 H36 S3","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"432.1374@1.1923221","retention index":"1.1923221","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(431.13562, 1362.8334)(432.1363, 704.96)","Frequency":"3","Mass":"432.1374","Compound Name":"432.1374@1.1923221","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"348.1557@1.175","retention index":"1.175","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(347.1484, 991.53)","Frequency":"1","Mass":"348.1557","Compound Name":"348.1557@1.175","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"3-oxo-tetradecanoic acid","retention index":"1.1754184","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"3-oxo-tetradecanoic acid [ C14 H26 O3, mfg=86.51, db=86.50, overall=86.51, Lipid ID=LMFA01060099, HMP ID=HMDB10730, METLIN ID=74737 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(483.3654, 1845.348)(241.18077, 63421.01)(242.18393, 10269.472)","Frequency":"37","Mass":"242.1882","Compound Name":"3-oxo-tetradecanoic acid","HMP ID":"HMDB10730","Ionization mode":"-","LMP ID":"LMFA01060099"},{"Metabolite":"C14 H24 O3","retention index":"1.1791067","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C14 H24 O3, mfg=85.90, overall=85.90 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(479.3359, 1289.48)(239.16515, 36386.72)(240.16843, 6256.2466)","Frequency":"36","Mass":"240.1723","Compound Name":"C14 H24 O3","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"434.1533@1.1470023","retention index":"1.1470023","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(469.12213, 1571.425)(470.1243, 759.26)(433.1445, 1309.4833)(434.1399, 539.91)","Frequency":"3","Mass":"434.1533","Compound Name":"434.1533@1.1470023","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"260.1043@1.1791687","retention index":"1.1791687","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(259.0978, 1830.6838)","Frequency":"8","Mass":"260.1043","Compound Name":"260.1043@1.1791687","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C7 H21 Cl N7 O2","retention index":"1.1722763","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C7 H21 Cl N7 O2, mfg=64.01, overall=64.01 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(269.13892, 4765.482)(270.14157, 1185.6288)(271.1274, 1233.0)","Frequency":"23","Mass":"270.1459","Compound Name":"C7 H21 Cl N7 O2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"414.0846@1.084922","retention index":"1.084922","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(413.07578, 1840.6979)(414.0864, 890.35)(415.0745, 2101.02)","Frequency":"10","Mass":"414.0846","Compound Name":"414.0846@1.084922","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"320.1608@1.1929984","retention index":"1.1929984","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(319.15375, 2260.8665)(320.15656, 918.83496)","Frequency":"3","Mass":"320.1608","Compound Name":"320.1608@1.1929984","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"220.1098@1.1802721","retention index":"1.1802721","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(475.1925, 1838.2)(476.1908, 757.3)(219.10233, 3537.5298)(220.10434, 922.74805)","Frequency":"9","Mass":"220.1098","Compound Name":"220.1098@1.1802721","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"?17-6-keto PGF1?","retention index":"1.1784481","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"?17-6-keto PGF1? [ C20 H32 O6, mfg=81.61, db=81.46, overall=81.54, CAS ID=68324-95-8, Lipid ID=LMFA03010149, METLIN ID=36198 ]","CAS Number":"68324-95-8","ChEBI ID":"","CompositeSpectrum":"(735.4259, 881.82)(403.1852, 3125.98)(404.1892, 1471.41)(405.1915, 3734.78)(367.21262, 7224.688)(368.21542, 1799.1191)","Frequency":"12","Mass":"368.2195","Compound Name":"?17-6-keto PGF1?","HMP ID":"","Ionization mode":"-","LMP ID":"LMFA03010149"},{"Metabolite":"212.1047@1.1599889","retention index":"1.1599889","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(459.1787, 1781.14)(423.20215, 3369.5867)(424.2083, 1407.17)(211.09724, 2973.3606)(212.09978, 686.53)(193.0871, 3793.13)","Frequency":"13","Mass":"212.1047","Compound Name":"212.1047@1.1599889","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"377.2283@1.1995878","retention index":"1.1995878","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(412.1948, 1144.24)(376.22015, 2235.705)","Frequency":"2","Mass":"377.2283","Compound Name":"377.2283@1.1995878","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"3-butyrl propionic acid","retention index":"1.1772108","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"3-butyrl propionic acid [ C7 H12 O3, mfg=47.58, db=47.58, overall=47.58, Lipid ID=LMFA01060013, METLIN ID=35708 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(287.1557, 682.84)(143.07129, 1669.6439)(125.0603, 1293.54)","Frequency":"10","Mass":"144.0781","Compound Name":"3-butyrl propionic acid","HMP ID":"","Ionization mode":"-","LMP ID":"LMFA01060013"},{"Metabolite":"408.1505@1.1829165","retention index":"1.1829165","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(407.14395, 2769.83)(408.1489, 916.37195)(409.1416, 3146.47)(410.1585, 535.21)","Frequency":"11","Mass":"408.1505","Compound Name":"408.1505@1.1829165","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"184.073@1.1818357","retention index":"1.1818357","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(403.11462, 1538.4166)(404.1066, 702.88)(405.1203, 1294.15)(367.1349, 776.42)(183.06606, 4403.53)(184.0695, 1020.1357)(165.05527, 15743.36)(166.0576, 2170.6274)","Frequency":"18","Mass":"184.073","Compound Name":"184.073@1.1818357","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"9-hydroperoxy-12,13-epoxy-10-octadecenoic acid","retention index":"1.1466906","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"9-hydroperoxy-12,13-epoxy-10-octadecenoic acid [ C18 H32 O5, mfg=86.06, db=85.35, overall=85.71, METLIN ID=35353 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(655.44214, 9830.116)(656.4458, 4019.614)(657.4541, 2973.603)(658.4528, 620.58)(363.1953, 17974.85)(364.1987, 3730.93)(365.1937, 7024.6)(327.21774, 21953.705)(328.22162, 4754.5986)(309.20706, 86401.08)(310.2105, 17811.059)","Frequency":"24","Mass":"328.2248","Compound Name":"9-hydroperoxy-12,13-epoxy-10-octadecenoic acid","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"166.1353@1.1920233","retention index":"1.1920233","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(165.12701, 1644.985)","Frequency":"2","Mass":"166.1353","Compound Name":"166.1353@1.1920233","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C40 H68 O6","retention index":"1.1851808","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C40 H68 O6, mfg=89.60, overall=89.60 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1287.9932, 2222.855)(1288.9949, 2382.94)(1289.9976, 1576.74)(679.469, 1989.9049)(680.4731, 1173.3267)(681.472, 1232.2562)(682.4793, 756.87)(643.4932, 20165.426)(644.49677, 8932.146)(645.5038, 3329.1338)(646.5108, 963.408)","Frequency":"27","Mass":"644.5006","Compound Name":"C40 H68 O6","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"234.0502@1.1819929","retention index":"1.1819929","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(233.0433, 2216.575)","Frequency":"2","Mass":"234.0502","Compound Name":"234.0502@1.1819929","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"138.0318@1.1884044","retention index":"1.1884044","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(137.02443, 6838.75)(138.01991, 2149.99)","Frequency":"11","Mass":"138.0318","Compound Name":"138.0318@1.1884044","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"2,4,6-octatrienal - 1.1827954","retention index":"1.1827954","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"2,4,6-octatrienal [ C8 H10 O, mfg=49.12, db=49.15, overall=49.13, Lipid ID=LMFA06000036, METLIN ID=36556 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(121.06525, 5300.4375)(122.06486, 1035.2666)","Frequency":"8","Mass":"122.0722","Compound Name":"2,4,6-octatrienal - 1.1827954","HMP ID":"","Ionization mode":"-","LMP ID":"LMFA06000036"},{"Metabolite":"391.2182@1.1750914","retention index":"1.1750914","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(426.1896, 2590.06)(427.1908, 1189.37)(428.19, 1778.52)(390.21146, 3969.7773)(391.2131, 3126.2)(392.2159, 1251.99)","Frequency":"8","Mass":"391.2182","Compound Name":"391.2182@1.1750914","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C42 H74 O3 S2","retention index":"1.184956","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C42 H74 O3 S2, mfg=82.38, overall=82.38 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(689.49884, 10902.336)(690.50214, 5315.3853)(691.5107, 2761.5012)","Frequency":"25","Mass":"690.5063","Compound Name":"C42 H74 O3 S2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"366.2034@1.1876618","retention index":"1.1876618","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(731.3924, 882.46)(401.1737, 1420.06)(365.1965, 4719.992)(366.19962, 1245.9)","Frequency":"14","Mass":"366.2034","Compound Name":"366.2034@1.1876618","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"502.1977@1.1944066","retention index":"1.1944066","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(501.19522, 1268.205)(502.19647, 829.005)","Frequency":"6","Mass":"502.1977","Compound Name":"502.1977@1.1944066","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"296.1614@1.1578096","retention index":"1.1578096","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(627.2949, 1169.14)(628.3012, 673.72)(629.3065, 1607.03)(630.3083, 712.62)(631.3039, 1311.19)(295.1543, 2849.9653)(296.15665, 797.2708)(297.15375, 4640.295)(298.1567, 523.81)(277.14368, 3634.0566)(278.1469, 852.02)","Frequency":"21","Mass":"296.1614","Compound Name":"296.1614@1.1578096","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Homoveratric acid","retention index":"1.1758742","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"Homoveratric acid [ C10 H12 O4, mfg=46.02, db=47.98, overall=47.00, CAS ID=93-40-3, HMP ID=HMDB00434, METLIN ID=24093 ]","CAS Number":"93-40-3","ChEBI ID":"","CompositeSpectrum":"(195.06584, 4584.227)(196.06636, 1309.6875)(177.05627, 1353.7899)","Frequency":"13","Mass":"196.0737","Compound Name":"Homoveratric acid","HMP ID":"HMDB00434","Ionization mode":"-","LMP ID":""},{"Metabolite":"Jasmonic acid","retention index":"1.188357","quantified m/z":"","PubChem ID":"","KEGG ID":"C08491","Alignment Value":"","Annotations":"Jasmonic acid [ C12 H18 O3, mfg=47.37, db=86.44, overall=66.91, CAS ID=6894-38-8, Lipid ID=LMFA02020001, KEGG ID=C08491, METLIN ID=3345 ]","CAS Number":"6894-38-8","ChEBI ID":"","CompositeSpectrum":"(455.2683, 929.28)(227.12877, 20794.982)(228.13197, 3419.4192)(209.11809, 28411.117)(210.12135, 4107.3887)","Frequency":"30","Mass":"228.1361","Compound Name":"Jasmonic acid","HMP ID":"","Ionization mode":"-","LMP ID":"LMFA02020001"},{"Metabolite":"94.0417@1.1889433","retention index":"1.1889433","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(93.03426, 6554.1953)(94.0301, 1759.31)","Frequency":"15","Mass":"94.0417","Compound Name":"94.0417@1.1889433","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"235.1211@1.1849984","retention index":"1.1849984","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(234.1139, 2244.2998)","Frequency":"6","Mass":"235.1211","Compound Name":"235.1211@1.1849984","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"231.0644@1.190501","retention index":"1.190501","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(461.11545, 992.71497)(230.0569, 2356.965)","Frequency":"6","Mass":"231.0644","Compound Name":"231.0644@1.190501","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"384.2138@1.1926694","retention index":"1.1926694","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(383.20496, 5460.7134)(384.2089, 2093.2651)","Frequency":"3","Mass":"384.2138","Compound Name":"384.2138@1.1926694","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"beta-hydroxylauric acid","retention index":"1.1912678","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"beta-hydroxylauric acid [ C12 H24 O3, mfg=77.10, db=77.10, overall=77.10, Lipid ID=LMFA01050037, HMP ID=HMDB00387, METLIN ID=74493 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(467.3119, 1466.05)(215.16495, 8784.193)(216.16843, 1733.8531)(217.1696, 1079.93)","Frequency":"30","Mass":"216.1725","Compound Name":"beta-hydroxylauric acid","HMP ID":"HMDB00387","Ionization mode":"-","LMP ID":"LMFA01050037"},{"Metabolite":"o-Coumaric acid","retention index":"1.1895788","quantified m/z":"","PubChem ID":"","KEGG ID":"C01772","Alignment Value":"","Annotations":"o-Coumaric acid [ C9 H8 O3, mfg=75.08, db=75.07, overall=75.08, CAS ID=583-17-5, KEGG ID=C01772, METLIN ID=306 ]","CAS Number":"583-17-5","ChEBI ID":"","CompositeSpectrum":"(163.0398, 12721.269)(164.0414, 1842.7689)","Frequency":"22","Mass":"164.0469","Compound Name":"o-Coumaric acid","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"196.1098@1.1668098","retention index":"1.1668098","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(427.18817, 1720.6599)(428.1915, 1929.58)(429.1951, 5279.75)(430.2003, 1664.79)(431.201, 1211.15)(391.2122, 4905.6655)(392.2153, 1467.9755)(195.10245, 3677.8813)(196.10483, 919.0501)","Frequency":"20","Mass":"196.1098","Compound Name":"196.1098@1.1668098","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"156.1148@1.1890906","retention index":"1.1890906","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(311.2222, 11851.92)(155.1075, 7810.801)(156.11098, 1390.7822)(137.09712, 2689.6519)","Frequency":"19","Mass":"156.1148","Compound Name":"156.1148@1.1890906","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C18 H34 O6","retention index":"1.194986","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C18 H34 O6, mfg=95.08, overall=95.08 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(691.4621, 4362.135)(692.467, 2406.78)(693.4647, 904.85)(381.20215, 8343.187)(382.20303, 2115.74)(383.2047, 5941.7734)(384.20496, 1916.55)(385.2222, 3477.81)(345.22787, 31094.92)(346.23135, 6788.0317)(347.2319, 2045.5236)","Frequency":"27","Mass":"346.235","Compound Name":"C18 H34 O6","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"402.1734@1.194","retention index":"1.194","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(401.1661, 966.92)","Frequency":"1","Mass":"402.1734","Compound Name":"402.1734@1.194","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"136.0885@1.2470663","retention index":"1.2470663","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(135.08138, 4123.395)(136.08305, 866.0229)","Frequency":"13","Mass":"136.0885","Compound Name":"136.0885@1.2470663","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"264.172@1.1995695","retention index":"1.1995695","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(263.16516, 1736.532)(264.1678, 1060.92)","Frequency":"5","Mass":"264.172","Compound Name":"264.172@1.1995695","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"MG(24:6(6Z,9Z,12Z,15Z,18Z,21Z)/0:0/0:0)","retention index":"1.1997329","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"MG(24:6(6Z,9Z,12Z,15Z,18Z,21Z)/0:0/0:0) [ C27 H42 O4, mfg=63.59, db=63.59, overall=63.59, HMP ID=HMDB11590, METLIN ID=62372 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(465.27713, 957.69336)(429.30014, 6496.6226)(430.30527, 2213.0693)(431.31253, 1555.6355)","Frequency":"37","Mass":"430.3075","Compound Name":"MG(24:6(6Z,9Z,12Z,15Z,18Z,21Z)/0:0/0:0)","HMP ID":"HMDB11590","Ionization mode":"-","LMP ID":""},{"Metabolite":"202.1559@1.1981233","retention index":"1.1981233","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(201.14774, 2711.1702)(202.1509, 801.71)(183.1386, 2463.94)","Frequency":"5","Mass":"202.1559","Compound Name":"202.1559@1.1981233","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C22 H39 N8","retention index":"1.1978914","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C22 H39 N8, mfg=64.74, overall=64.74 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(450.29712, 981.2067)(414.32156, 2802.8245)(415.3246, 1156.121)","Frequency":"30","Mass":"415.329","Compound Name":"C22 H39 N8","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"294.2187@1.1808217","retention index":"1.1808217","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(293.21127, 68803.484)(294.2146, 14843.157)","Frequency":"14","Mass":"294.2187","Compound Name":"294.2187@1.1808217","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"MID42332:(22R)-1?,22,25-trihydroxy-26,27-dimethyl-23,24-tetradehydro-20-epivitamin D3 / (22R)-1?,22,","retention index":"1.2011917","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"MID42332:(22R)-1?,22,25-trihydroxy-26,27-dimethyl-23,24-tetradehydro-20-epivitamin D3 / (22R)-1?,22, [ C29 H44 O4, mfg=42.63, db=60.42, overall=51.52, Lipid ID=LMST03020401, METLIN ID=42332 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(491.29178, 1073.7899)(455.31607, 18711.996)(456.31943, 6136.383)(457.3301, 6885.32)","Frequency":"24","Mass":"456.3233","Compound Name":"MID42332:(22R)-1?,22,25-trihydroxy-26,27-dimethyl-23,24-tetradehydro-20-epivitamin D3 / (22R)-1?,22,","HMP ID":"","Ionization mode":"-","LMP ID":"LMST03020401"},{"Metabolite":"1?,25-dihydroxy-11?-[(1R)-oxiranyl]vitamin D3 / 1?,25-dihydroxy-11?-[(1R)-oxiranyl]cholecalciferol","retention index":"1.2036616","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"1?,25-dihydroxy-11?-[(1R)-oxiranyl]vitamin D3 / 1?,25-dihydroxy-11?-[(1R)-oxiranyl]cholecalciferol [ C29 H46 O4, mfg=75.10, db=75.10, overall=75.10, Lipid ID=LMST03020411, METLIN ID=42341 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(457.33102, 9825.346)(458.33456, 3398.9602)(459.3311, 1303.8108)","Frequency":"22","Mass":"458.3382","Compound Name":"1?,25-dihydroxy-11?-[(1R)-oxiranyl]vitamin D3 / 1?,25-dihydroxy-11?-[(1R)-oxiranyl]cholecalciferol","HMP ID":"","Ionization mode":"-","LMP ID":"LMST03020411"},{"Metabolite":"224.1029@1.2063768","retention index":"1.2063768","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(223.0962, 4853.4224)(224.09866, 1084.1428)(205.0864, 2264.69)(206.0846, 556.27)","Frequency":"16","Mass":"224.1029","Compound Name":"224.1029@1.2063768","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C13 H20 O4","retention index":"1.1266776","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C13 H20 O4, mfg=67.58, overall=67.58 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(479.2687, 584.72)(239.12851, 3810.3071)(240.13121, 949.2061)(221.1178, 3423.8848)","Frequency":"29","Mass":"240.1354","Compound Name":"C13 H20 O4","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Hymenoxon","retention index":"1.1937623","quantified m/z":"","PubChem ID":"","KEGG ID":"C09482","Alignment Value":"","Annotations":"Hymenoxon [ C15 H22 O5, mfg=71.14, db=71.05, overall=71.10, CAS ID=57377-32-9, KEGG ID=C09482, METLIN ID=67736 ]","CAS Number":"57377-32-9","ChEBI ID":"","CompositeSpectrum":"(317.1135, 1940.51)(281.13876, 5527.568)(282.1421, 1400.7233)(263.12872, 2691.1736)(264.1283, 801.91)","Frequency":"24","Mass":"282.146","Compound Name":"Hymenoxon","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"212.1408@1.2043482","retention index":"1.2043482","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(211.13364, 3948.034)(212.13623, 999.05145)(193.1223, 1501.74)","Frequency":"15","Mass":"212.1408","Compound Name":"212.1408@1.2043482","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"2-oxo capric acid","retention index":"1.2034925","quantified m/z":"","PubChem ID":"","KEGG ID":"C13945","Alignment Value":"","Annotations":"2-oxo capric acid [ C10 H18 O3, mfg=62.20, db=62.19, overall=62.19, Lipid ID=LMFA01060001, KEGG ID=C13945, METLIN ID=35701 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(371.24188, 1344.985)(185.11826, 2941.589)(186.12125, 781.33856)","Frequency":"28","Mass":"186.1255","Compound Name":"2-oxo capric acid","HMP ID":"","Ionization mode":"-","LMP ID":"LMFA01060001"},{"Metabolite":"424.2098@1.1583562","retention index":"1.1583562","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(423.2011, 3358.5625)(424.2076, 1295.5634)","Frequency":"4","Mass":"424.2098","Compound Name":"424.2098@1.1583562","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"330.2751@1.222","retention index":"1.222","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(329.2678, 1554.19)","Frequency":"1","Mass":"330.2751","Compound Name":"330.2751@1.222","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"158.0942@1.2172896","retention index":"1.2172896","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(315.1843, 866.3)(157.08685, 5251.2246)(158.09, 1104.8)","Frequency":"4","Mass":"158.0942","Compound Name":"158.0942@1.2172896","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"4-Quinolinecarboxylic acid","retention index":"1.221552","quantified m/z":"","PubChem ID":"","KEGG ID":"C06414","Alignment Value":"","Annotations":"4-Quinolinecarboxylic acid [ C10 H7 N O2, mfg=68.43, db=68.41, overall=68.42, CAS ID=486-74-8, KEGG ID=C06414, METLIN ID=66397 ]","CAS Number":"486-74-8","ChEBI ID":"","CompositeSpectrum":"(172.04031, 6760.1763)(173.04416, 1460.4899)","Frequency":"25","Mass":"173.0477","Compound Name":"4-Quinolinecarboxylic acid","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"435.0337@1.2285694","retention index":"1.2285694","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(434.02588, 1598.376)","Frequency":"5","Mass":"435.0337","Compound Name":"435.0337@1.2285694","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"451.9624@1.2294195","retention index":"1.2294195","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(450.9549, 1308.56)","Frequency":"2","Mass":"451.9624","Compound Name":"451.9624@1.2294195","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"234.1601@1.186322","retention index":"1.186322","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(467.31348, 1543.8799)(269.1353, 682.52)(233.15433, 1081.2125)","Frequency":"4","Mass":"234.1601","Compound Name":"234.1601@1.186322","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C24 H52 N3 O2 S2","retention index":"1.2304792","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C24 H52 N3 O2 S2, mfg=94.24, overall=94.24 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(477.34244, 5288.2754)(478.34528, 1711.8315)(479.3429, 880.4031)","Frequency":"37","Mass":"478.3502","Compound Name":"C24 H52 N3 O2 S2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"127.9119@1.2374059","retention index":"1.2374059","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(126.904724, 13865.872)","Frequency":"4","Mass":"127.9119","Compound Name":"127.9119@1.2374059","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"432.2152@1.2280995","retention index":"1.2280995","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(431.20828, 3236.11)(432.21597, 1715.4231)(433.2123, 1344.26)","Frequency":"14","Mass":"432.2152","Compound Name":"432.2152@1.2280995","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C14 H26 Cl2 N7 O4","retention index":"1.1790171","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C14 H26 Cl2 N7 O4, mfg=71.22, overall=35.61 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(461.1213, 905.26)(425.1353, 3732.7026)(426.13864, 1170.4717)(427.13086, 4100.0713)(428.13464, 1183.2367)","Frequency":"17","Mass":"426.1408","Compound Name":"C14 H26 Cl2 N7 O4","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Isodomedin - 1.2324258","retention index":"1.2324258","quantified m/z":"","PubChem ID":"","KEGG ID":"C09115","Alignment Value":"","Annotations":"Isodomedin [ C22 H32 O6, mfg=95.40, db=95.40, overall=95.40, CAS ID=39388-61-9, KEGG ID=C09115, METLIN ID=67439 ]","CAS Number":"39388-61-9","ChEBI ID":"","CompositeSpectrum":"(427.18787, 1061.35)(391.2122, 44621.04)(392.21652, 11587.142)(393.22174, 2691.6091)(394.22806, 991.68)","Frequency":"34","Mass":"392.2196","Compound Name":"Isodomedin - 1.2324258","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Tetradecanedioic acid - 1.2295798","retention index":"1.2295798","quantified m/z":"","PubChem ID":"","KEGG ID":"C11002","Alignment Value":"","Annotations":"Tetradecanedioic acid [ C14 H26 O4, mfg=88.64, db=88.64, overall=88.64, CAS ID=821-38-5, Lipid ID=LMFA01170018, KEGG ID=C11002, HMP ID=HMDB00872, METLIN ID=5833 ]","CAS Number":"821-38-5","ChEBI ID":"","CompositeSpectrum":"(293.1508, 1570.49)(257.17575, 29242.268)(258.17917, 4945.9053)(259.18494, 2120.6763)","Frequency":"33","Mass":"258.183","Compound Name":"Tetradecanedioic acid - 1.2295798","HMP ID":"HMDB00872","Ionization mode":"-","LMP ID":"LMFA01170018"},{"Metabolite":"C22 H27 Cl N4","retention index":"1.2226478","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C22 H27 Cl N4, mfg=81.71, overall=40.85 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(381.1846, 6982.8027)(382.1873, 2042.4111)(383.1854, 3178.0876)(384.1871, 1448.84)","Frequency":"24","Mass":"382.1912","Compound Name":"C22 H27 Cl N4","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C25 H25 N6","retention index":"1.231688","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C25 H25 N6, mfg=60.78, overall=60.78 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(444.1877, 1008.48)(408.20444, 3461.4758)(409.21207, 1350.3622)","Frequency":"18","Mass":"409.2114","Compound Name":"C25 H25 N6","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Cornudentanone","retention index":"1.2156321","quantified m/z":"","PubChem ID":"","KEGG ID":"C10320","Alignment Value":"","Annotations":"Cornudentanone [ C22 H34 O5, mfg=65.18, db=64.99, overall=65.09, CAS ID=110979-06-1, KEGG ID=C10320, METLIN ID=68243 ]","CAS Number":"110979-06-1","ChEBI ID":"","CompositeSpectrum":"(413.2115, 938.24)(377.232, 3449.2888)(378.23596, 1218.5267)","Frequency":"28","Mass":"378.2398","Compound Name":"Cornudentanone","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C30 H40 N4 O","retention index":"1.231769","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C30 H40 N4 O, mfg=69.65, overall=69.65 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(507.28854, 820.52)(471.3112, 6022.6494)(472.31836, 2232.9263)","Frequency":"20","Mass":"472.3183","Compound Name":"C30 H40 N4 O","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C39 H72 N3 S2","retention index":"1.2370536","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C39 H72 N3 S2, mfg=83.15, overall=83.15 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(681.4834, 693.27)(645.5089, 4293.9995)(646.5124, 2172.9348)(647.515, 1186.33)","Frequency":"31","Mass":"646.5166","Compound Name":"C39 H72 N3 S2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"509.0524@1.2334596","retention index":"1.2334596","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(508.04565, 1667.097)","Frequency":"7","Mass":"509.0524","Compound Name":"509.0524@1.2334596","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"206.094@1.1889169","retention index":"1.1889169","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(205.0866, 1956.1566)","Frequency":"3","Mass":"206.094","Compound Name":"206.094@1.1889169","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"168.0781@1.1758947","retention index":"1.1758947","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(371.12634, 998.065)(372.1246, 673.8)(373.1227, 1226.69)(335.1473, 1931.54)(336.1451, 999.98)(167.071, 3403.8398)(168.07396, 929.49835)","Frequency":"11","Mass":"168.0781","Compound Name":"168.0781@1.1758947","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"PGF2?","retention index":"1.2394578","quantified m/z":"","PubChem ID":"","KEGG ID":"C00639","Alignment Value":"","Annotations":"PGF2? [ C20 H34 O5, mfg=83.24, db=75.66, overall=79.45, CAS ID=551-11-1, Lipid ID=LMFA03010002, KEGG ID=C00639, METLIN ID=36085 ]","CAS Number":"551-11-1","ChEBI ID":"","CompositeSpectrum":"(353.2325, 7790.922)(354.23538, 2255.1255)(355.24234, 1053.7101)(335.22223, 4387.005)(336.226, 1035.6)","Frequency":"28","Mass":"354.2397","Compound Name":"PGF2?","HMP ID":"","Ionization mode":"-","LMP ID":"LMFA03010002"},{"Metabolite":"Carboxyprimaquine","retention index":"1.3665445","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"Carboxyprimaquine [ C15 H18 N2 O3, mfg=47.53, db=70.80, overall=59.16, CAS ID=77229-68-6, METLIN ID=2082 ]","CAS Number":"77229-68-6","ChEBI ID":"","CompositeSpectrum":"(309.10098, 4385.9185)(310.10446, 931.3067)(311.10156, 778.928)","Frequency":"23","Mass":"310.1084","Compound Name":"Carboxyprimaquine","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"406.1987@1.1932253","retention index":"1.1932253","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(441.1682, 1436.49)(405.19113, 4977.6963)(406.1971, 1776.1575)","Frequency":"10","Mass":"406.1987","Compound Name":"406.1987@1.1932253","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"4-hydroxy-2-oxo-Heptanedioic acid","retention index":"1.2411244","quantified m/z":"","PubChem ID":"","KEGG ID":"C05601","Alignment Value":"","Annotations":"4-hydroxy-2-oxo-Heptanedioic acid [ C7 H10 O6, mfg=47.34, db=69.15, overall=58.25, KEGG ID=C05601, METLIN ID=35998 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(225.01689, 6193.585)(226.01671, 1051.1733)(227.0149, 1610.84)","Frequency":"15","Mass":"226.0243","Compound Name":"4-hydroxy-2-oxo-Heptanedioic acid","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"18-acetoxy-1?,25-dihydroxyvitamin D3 / 18-acetoxy-1?,25-dihydroxycholecalciferol","retention index":"1.2386568","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"18-acetoxy-1?,25-dihydroxyvitamin D3 / 18-acetoxy-1?,25-dihydroxycholecalciferol [ C29 H46 O5, mfg=72.68, db=72.67, overall=72.68, Lipid ID=LMST03020414, METLIN ID=42343 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(473.32635, 4834.3813)(474.3318, 1767.6968)(475.32968, 936.86)","Frequency":"23","Mass":"474.3339","Compound Name":"18-acetoxy-1?,25-dihydroxyvitamin D3 / 18-acetoxy-1?,25-dihydroxycholecalciferol","HMP ID":"","Ionization mode":"-","LMP ID":"LMST03020414"},{"Metabolite":"3?,7?-Dihydroxy-5?-cholestanate - 1.2261018","retention index":"1.2261018","quantified m/z":"","PubChem ID":"","KEGG ID":"C04554","Alignment Value":"","Annotations":"3?,7?-Dihydroxy-5?-cholestanate [ C27 H46 O4, mfg=59.31, db=59.11, overall=59.21, CAS ID=, KEGG ID=C04554, METLIN ID=63323 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(433.3307, 2238.1187)(434.3342, 999.98413)","Frequency":"27","Mass":"434.3385","Compound Name":"3?,7?-Dihydroxy-5?-cholestanate - 1.2261018","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"448.2683@1.2166321","retention index":"1.2166321","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(447.26068, 2126.8726)(448.26016, 841.31006)(449.254, 1765.1367)","Frequency":"4","Mass":"448.2683","Compound Name":"448.2683@1.2166321","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"450.3289@1.2473185","retention index":"1.2473185","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(449.31818, 1934.7058)(450.32593, 1128.48)","Frequency":"10","Mass":"450.3289","Compound Name":"450.3289@1.2473185","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"228.1@1.2284759","retention index":"1.2284759","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(491.16846, 2378.255)(492.1653, 911.35)(493.1705, 1157.88)(227.09259, 1939.312)(228.09445, 724.695)(209.0821, 3887.65)(210.0803, 964.05)","Frequency":"9","Mass":"228.1","Compound Name":"228.1@1.2284759","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Asiatic acid","retention index":"1.2378591","quantified m/z":"","PubChem ID":"","KEGG ID":"C08617","Alignment Value":"","Annotations":"Asiatic acid [ C30 H48 O5, mfg=68.84, db=68.83, overall=68.83, CAS ID=464-92-6, KEGG ID=C08617, METLIN ID=67079 ]","CAS Number":"464-92-6","ChEBI ID":"","CompositeSpectrum":"(487.3419, 5022.118)(488.34668, 2292.8145)(489.3459, 1330.61)(469.3278, 3383.89)(470.3328, 1296.65)","Frequency":"21","Mass":"488.3498","Compound Name":"Asiatic acid","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C21 H45 N4 O4","retention index":"1.2492151","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C21 H45 N4 O4, mfg=88.99, overall=88.99 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(416.33743, 7031.1143)(417.34067, 1899.4865)(418.341, 707.59)","Frequency":"28","Mass":"417.3449","Compound Name":"C21 H45 N4 O4","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"440.2348@1.249","retention index":"1.249","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(439.2275, 1519.25)(440.2322, 870.41)","Frequency":"1","Mass":"440.2348","Compound Name":"440.2348@1.249","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"415.2202@1.2828956","retention index":"1.2828956","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(414.21164, 1863.68)(415.21158, 1001.02606)","Frequency":"8","Mass":"415.2202","Compound Name":"415.2202@1.2828956","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"438.2379@1.2500632","retention index":"1.2500632","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(437.22983, 3202.8877)(438.23856, 969.67334)(439.22852, 1775.5902)","Frequency":"4","Mass":"438.2379","Compound Name":"438.2379@1.2500632","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"9-hydroperoxy-12,13-epoxy-10-octadecenoic acid - 1.2004614","retention index":"1.2004614","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"9-hydroperoxy-12,13-epoxy-10-octadecenoic acid [ C18 H32 O5, mfg=85.30, db=85.30, overall=85.30, METLIN ID=35353 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(655.4427, 658.96)(363.1909, 4261.5864)(364.19202, 1101.4933)(365.19547, 3241.83)(366.1991, 1372.21)(327.21722, 39542.477)(328.22058, 8984.098)(329.2307, 3056.41)(309.2069, 695.06)","Frequency":"13","Mass":"328.2247","Compound Name":"9-hydroperoxy-12,13-epoxy-10-octadecenoic acid - 1.2004614","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"306.0413@1.2486635","retention index":"1.2486635","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(305.03363, 2229.694)","Frequency":"5","Mass":"306.0413","Compound Name":"306.0413@1.2486635","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"388.1982@1.2439847","retention index":"1.2439847","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(387.19016, 3122.0798)(388.1936, 1197.9191)(389.19534, 4547.8)(390.2008, 859.34)","Frequency":"13","Mass":"388.1982","Compound Name":"388.1982@1.2439847","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"9S,10S,11R-trihydroxy-12Z-octadecenoic acid","retention index":"1.2519901","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"9S,10S,11R-trihydroxy-12Z-octadecenoic acid [ C18 H34 O5, mfg=98.26, db=98.26, overall=98.26, METLIN ID=36018 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(659.479, 845.14)(365.2079, 4511.928)(366.21048, 1731.2247)(367.21124, 4113.902)(368.2172, 959.855)(329.2332, 52025.605)(330.2365, 10771.729)(331.2405, 2583.5586)(332.2421, 637.98)(311.2193, 1356.18)","Frequency":"32","Mass":"330.2401","Compound Name":"9S,10S,11R-trihydroxy-12Z-octadecenoic acid","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"387.2434@1.2525859","retention index":"1.2525859","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(386.23676, 6036.438)(387.2437, 2197.537)","Frequency":"15","Mass":"387.2434","Compound Name":"387.2434@1.2525859","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"7?,12?-Dihydroxy-5?-cholan-24-oic Acid","retention index":"1.2110813","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"7?,12?-Dihydroxy-5?-cholan-24-oic Acid [ C24 H40 O4, mfg=75.92, db=75.92, overall=75.92, METLIN ID=42656 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(783.578, 2180.91)(784.5789, 1214.98)(427.261, 1955.3259)(428.2634, 1048.325)(429.2597, 1443.68)(391.28427, 10489.402)(392.28738, 2985.1687)(393.29166, 1772.6034)","Frequency":"30","Mass":"392.2921","Compound Name":"7?,12?-Dihydroxy-5?-cholan-24-oic Acid","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"280.1308@1.1869822","retention index":"1.1869822","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(315.10095, 1614.9199)(279.12347, 3195.163)(280.12552, 1033.1001)(261.1146, 2153.16)(262.1127, 770.7)","Frequency":"9","Mass":"280.1308","Compound Name":"280.1308@1.1869822","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Dihydrojasmonic Acid, Methyl Ester - 1.2360836","retention index":"1.2360836","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"Dihydrojasmonic Acid, Methyl Ester [ C13 H22 O3, db=49.76, overall=24.88, CAS ID=24851-98-7, METLIN ID=43916 ]","CAS Number":"24851-98-7","ChEBI ID":"","CompositeSpectrum":"(451.2982, 715.54)(225.14938, 2338.0293)(226.14984, 763.995)","Frequency":"17","Mass":"226.1568","Compound Name":"Dihydrojasmonic Acid, Methyl Ester - 1.2360836","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"254.1518@1.1805396","retention index":"1.1805396","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(507.2942, 846.27)(253.14424, 12629.89)(254.14781, 3126.9958)(235.1349, 2041.475)","Frequency":"12","Mass":"254.1518","Compound Name":"254.1518@1.1805396","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"763.5409@1.2592204","retention index":"1.2592204","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(762.5338, 2843.8591)(763.5371, 1525.6517)(764.5479, 3525.663)(765.5528, 949.69)","Frequency":"13","Mass":"763.5409","Compound Name":"763.5409@1.2592204","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C48 H67 N2 O4","retention index":"1.2566049","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C48 H67 N2 O4, mfg=47.62, overall=23.81 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(752.5128, 2386.7432)(753.51654, 1398.1292)(734.5028, 2824.9097)(735.50574, 1617.6863)(736.5171, 2954.843)(737.5217, 2289.83)","Frequency":"13","Mass":"753.52","Compound Name":"C48 H67 N2 O4","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"779.5358@1.2566946","retention index":"1.2566946","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(778.5288, 4370.796)(779.5322, 2307.2056)(780.5434, 3580.6165)(781.5472, 2103.96)(760.5179, 1418.53)","Frequency":"7","Mass":"779.5358","Compound Name":"779.5358@1.2566946","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C12 H26 O3 S","retention index":"1.2579083","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C12 H26 O3 S, mfg=72.13, overall=72.13 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(249.15276, 8409.931)(250.15497, 1546.7206)(251.1551, 1451.81)","Frequency":"26","Mass":"250.1601","Compound Name":"C12 H26 O3 S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"433.3392@1.2591977","retention index":"1.2591977","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(432.33194, 2415.4329)(433.33035, 3036.6)(434.3318, 1004.71)(414.32153, 1802.208)(415.3221, 1030.27)","Frequency":"11","Mass":"433.3392","Compound Name":"433.3392@1.2591977","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C13 H25 N O3","retention index":"1.2461878","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C13 H25 N O3, mfg=98.96, overall=98.96 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(485.3599, 3550.15)(486.3659, 1388.08)(487.3454, 824.67)(278.1526, 1540.2612)(279.1609, 715.33)(280.1515, 916.46)(242.17647, 116792.6)(243.17967, 19116.826)(244.18205, 2185.514)(224.1661, 2019.88)","Frequency":"24","Mass":"243.1837","Compound Name":"C13 H25 N O3","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"765.5563@1.2604896","retention index":"1.2604896","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(764.54895, 6180.864)(765.5526, 3210.2856)(766.55206, 1611.3801)","Frequency":"13","Mass":"765.5563","Compound Name":"765.5563@1.2604896","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"766.5596@1.2603183","retention index":"1.2603183","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(765.553, 3416.266)(766.5538, 1457.3379)","Frequency":"10","Mass":"766.5596","Compound Name":"766.5596@1.2603183","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"N4-Phosphoagmatine","retention index":"1.2385699","quantified m/z":"","PubChem ID":"","KEGG ID":"C02726","Alignment Value":"","Annotations":"N4-Phosphoagmatine [ C5 H15 N4 O3 P, db=54.76, overall=27.38, KEGG ID=C02726, METLIN ID=65821 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(455.14066, 1215.215)(419.1674, 1101.1)(209.08029, 3582.277)(210.08142, 1062.3134)","Frequency":"25","Mass":"210.0872","Compound Name":"N4-Phosphoagmatine","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"236.0797@1.2644466","retention index":"1.2644466","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(235.07268, 3691.7468)(236.0733, 781.7933)","Frequency":"12","Mass":"236.0797","Compound Name":"236.0797@1.2644466","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"737.5248@1.2605135","retention index":"1.2605135","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(736.51764, 5581.0356)(737.52106, 3084.44)(738.5215, 2153.28)","Frequency":"13","Mass":"737.5248","Compound Name":"737.5248@1.2605135","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Methyl N-(a-methylbutyryl)glycine","retention index":"1.2627705","quantified m/z":"","PubChem ID":"","KEGG ID":"C08261","Alignment Value":"","Annotations":"Methyl N-(a-methylbutyryl)glycine [ C9 H16 O4, mfg=96.46, db=96.46, overall=96.46, CAS ID=123-99-9, KEGG ID=C08261, HMP ID=HMDB00784, METLIN ID=5750 ]","CAS Number":"123-99-9","ChEBI ID":"","CompositeSpectrum":"(375.2058, 1042.1)(187.0976, 29076.297)(188.10101, 3174.5525)(189.09947, 1071.2246)(169.0867, 945.52)","Frequency":"36","Mass":"188.1047","Compound Name":"Methyl N-(a-methylbutyryl)glycine","HMP ID":"HMDB00784","Ionization mode":"-","LMP ID":""},{"Metabolite":"608.4284@1.2705842","retention index":"1.2705842","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(607.42084, 1228.5967)(608.4245, 1274.53)","Frequency":"3","Mass":"608.4284","Compound Name":"608.4284@1.2705842","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C43 H46 N2 S2","retention index":"1.281399","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C43 H46 N2 S2, mfg=83.16, overall=83.16 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(653.30054, 2964.8223)(654.3042, 1345.6678)(655.3108, 635.675)","Frequency":"29","Mass":"654.3084","Compound Name":"C43 H46 N2 S2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"197.9176@1.2659135","retention index":"1.2659135","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(196.91046, 25446.248)(197.91531, 1222.997)","Frequency":"11","Mass":"197.9176","Compound Name":"197.9176@1.2659135","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"m-Cresol","retention index":"1.2975398","quantified m/z":"","PubChem ID":"","KEGG ID":"C01467","Alignment Value":"","Annotations":"m-Cresol [ C7 H8 O, mfg=50.83, db=50.85, overall=50.84, CAS ID=, KEGG ID=C01467, METLIN ID=43247 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(107.050255, 6528.804)(108.04729, 1231.5001)","Frequency":"28","Mass":"108.0576","Compound Name":"m-Cresol","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"221.0686@1.2871852","retention index":"1.2871852","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(220.0613, 2016.72)","Frequency":"2","Mass":"221.0686","Compound Name":"221.0686@1.2871852","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Ethyl (R)-3-hydroxyhexanoate","retention index":"1.3056948","quantified m/z":"","PubChem ID":"","KEGG ID":"C03864","Alignment Value":"","Annotations":"Ethyl (R)-3-hydroxyhexanoate [ C8 H16 O3, mfg=71.77, db=71.75, overall=71.76, KEGG ID=C03864, METLIN ID=66069 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(159.10258, 6784.533)(160.10588, 1192.3391)(141.0919, 865.67)","Frequency":"30","Mass":"160.1098","Compound Name":"Ethyl (R)-3-hydroxyhexanoate","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"3,4-Dihydroxybenzylamine","retention index":"1.3006434","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"3,4-Dihydroxybenzylamine [ C7 H9 N O2, mfg=73.43, db=73.43, overall=73.43, CAS ID=37491-68-2, KEGG ID=, HMP ID=HMDB12153, METLIN ID=62817 ]","CAS Number":"37491-68-2","ChEBI ID":"","CompositeSpectrum":"(138.05588, 9733.707)(139.05695, 1691.8588)(140.0608, 559.93)","Frequency":"32","Mass":"139.0631","Compound Name":"3,4-Dihydroxybenzylamine","HMP ID":"HMDB12153","Ionization mode":"-","LMP ID":""},{"Metabolite":"352.2249@1.2693592","retention index":"1.2693592","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(387.1925, 1843.645)(351.21765, 2142.085)(352.2217, 1251.53)","Frequency":"4","Mass":"352.2249","Compound Name":"352.2249@1.2693592","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"196.0719@1.3171651","retention index":"1.3171651","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(195.06433, 2405.3923)","Frequency":"8","Mass":"196.0719","Compound Name":"196.0719@1.3171651","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Dimethyl adipate","retention index":"1.317512","quantified m/z":"","PubChem ID":"","KEGG ID":"C14570","Alignment Value":"","Annotations":"Dimethyl adipate [ C8 H14 O4, mfg=88.57, db=88.57, overall=88.57, CAS ID=627-93-0, KEGG ID=C14570, METLIN ID=70165 ]","CAS Number":"627-93-0","ChEBI ID":"","CompositeSpectrum":"(173.082, 13149.219)(174.08508, 1370.9891)(175.08376, 803.825)(155.07118, 6569.933)(156.07445, 1493.2968)","Frequency":"36","Mass":"174.0893","Compound Name":"Dimethyl adipate","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C12 H23 N O3","retention index":"1.335929","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C12 H23 N O3, mfg=84.82, overall=84.82 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(228.16054, 13386.933)(229.16333, 2177.1882)","Frequency":"24","Mass":"229.1678","Compound Name":"C12 H23 N O3","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"9S,12S,13S-trihydroxy-10E-octadecenoic acid - 1.3309315","retention index":"1.3309315","quantified m/z":"","PubChem ID":"","KEGG ID":"C14833","Alignment Value":"","Annotations":"9S,12S,13S-trihydroxy-10E-octadecenoic acid [ C18 H34 O5, mfg=97.88, db=97.88, overall=97.88, KEGG ID=C14833, METLIN ID=36021 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(365.20758, 3115.4324)(366.20993, 852.08997)(367.2114, 3647.08)(329.23312, 21668.873)(330.23648, 4277.691)(331.24008, 1145.777)","Frequency":"29","Mass":"330.2404","Compound Name":"9S,12S,13S-trihydroxy-10E-octadecenoic acid - 1.3309315","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"200.1045@1.2505995","retention index":"1.2505995","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(399.2019, 1168.8401)(199.09758, 4557.7734)(200.10075, 964.6163)(181.0863, 1563.7949)","Frequency":"16","Mass":"200.1045","Compound Name":"200.1045@1.2505995","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"450.2824@1.4001503","retention index":"1.4001503","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(449.2748, 1912.9901)(450.2783, 830.09)","Frequency":"3","Mass":"450.2824","Compound Name":"450.2824@1.4001503","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C11 H16 O4","retention index":"1.3048809","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C11 H16 O4, mfg=72.83, overall=72.83 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(459.1752, 704.78)(423.2025, 3542.475)(424.203, 667.69)(211.0975, 3155.323)(212.10019, 1006.74805)(193.0865, 1107.16)","Frequency":"17","Mass":"212.1046","Compound Name":"C11 H16 O4","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"5-tert-Butyl-4-hydroxymethylfuran-2-carboxylic acid","retention index":"1.3189714","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"5-tert-Butyl-4-hydroxymethylfuran-2-carboxylic acid [ C10 H14 O4, mfg=66.12, db=66.10, overall=66.11, CAS ID=701216-61-7, METLIN ID=3804 ]","CAS Number":"701216-61-7","ChEBI ID":"","CompositeSpectrum":"(395.1698, 1041.3624)(396.1663, 716.01)(197.08182, 4681.6265)(198.08492, 1078.72)","Frequency":"25","Mass":"198.089","Compound Name":"5-tert-Butyl-4-hydroxymethylfuran-2-carboxylic acid","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C19 H36 S3 - 1.3388697","retention index":"1.3388697","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C19 H36 S3, mfg=92.41, overall=92.41 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(395.1632, 689.83)(359.19022, 8092.014)(360.1935, 1982.3746)(361.18625, 991.9261)","Frequency":"28","Mass":"360.1972","Compound Name":"C19 H36 S3 - 1.3388697","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"236.0796@1.343","retention index":"1.343","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(235.0723, 2978.72)","Frequency":"1","Mass":"236.0796","Compound Name":"236.0796@1.343","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C13 H25 N O3 - 1.3449491","retention index":"1.3449491","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C13 H25 N O3, mfg=99.46, overall=99.46 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(278.1514, 828.4116)(242.17618, 30195.986)(243.17964, 4653.4277)(244.18163, 817.43463)","Frequency":"37","Mass":"243.1836","Compound Name":"C13 H25 N O3 - 1.3449491","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"116.0836@1.3159549","retention index":"1.3159549","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(115.076385, 2264.0913)","Frequency":"8","Mass":"116.0836","Compound Name":"116.0836@1.3159549","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"236.0799@1.3697393","retention index":"1.3697393","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(235.07248, 3865.71)(236.0749, 854.33)(237.07745, 747.75)","Frequency":"9","Mass":"236.0799","Compound Name":"236.0799@1.3697393","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Nitrofurazone","retention index":"1.3758582","quantified m/z":"","PubChem ID":"","KEGG ID":"C08042","Alignment Value":"","Annotations":"Nitrofurazone [ C6 H6 N4 O4, mfg=77.26, db=77.25, overall=77.25, CAS ID=59-87-0, KEGG ID=C08042, METLIN ID=43276 ]","CAS Number":"59-87-0","ChEBI ID":"","CompositeSpectrum":"(197.03186, 9397.501)(198.03531, 1226.3442)","Frequency":"31","Mass":"198.0393","Compound Name":"Nitrofurazone","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"D-Leucic acid","retention index":"1.3888779","quantified m/z":"","PubChem ID":"","KEGG ID":"C03264","Alignment Value":"","Annotations":"D-Leucic acid [ C6 H12 O3, mfg=77.31, db=77.30, overall=77.30, CAS ID=20312-37-2, Lipid ID=LMFA01050402, KEGG ID=C03264, HMP ID=HMDB00624, METLIN ID=5597 ]","CAS Number":"20312-37-2","ChEBI ID":"","CompositeSpectrum":"(131.07121, 7005.7266)(132.07466, 894.25665)(113.0608, 936.98)","Frequency":"30","Mass":"132.0785","Compound Name":"D-Leucic acid","HMP ID":"HMDB00624","Ionization mode":"-","LMP ID":"LMFA01050402"},{"Metabolite":"C7 H10 N3 O4","retention index":"1.3892179","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C7 H10 N3 O4, mfg=47.60, overall=47.60 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(199.061, 3644.521)(200.065, 1033.94)(181.04935, 1758.5619)","Frequency":"19","Mass":"200.0679","Compound Name":"C7 H10 N3 O4","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C21 H28 N7 O","retention index":"1.3988757","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C21 H28 N7 O, mfg=74.68, overall=74.68 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(393.22794, 3669.167)(394.2311, 1231.6608)","Frequency":"18","Mass":"394.235","Compound Name":"C21 H28 N7 O","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"205.0743@1.393194","retention index":"1.393194","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(204.06671, 3646.366)(205.07755, 782.08496)","Frequency":"10","Mass":"205.0743","Compound Name":"205.0743@1.393194","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"N-linoleoyl taurine","retention index":"1.3992633","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"N-linoleoyl taurine [ C20 H37 N O4 S, mfg=60.08, db=59.88, overall=59.98, Lipid ID=LMFA08020138, METLIN ID=75520 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(386.23627, 2757.5842)(387.2392, 1059.0244)","Frequency":"15","Mass":"387.243","Compound Name":"N-linoleoyl taurine","HMP ID":"","Ionization mode":"-","LMP ID":"LMFA08020138"},{"Metabolite":"354.239@1.3694339","retention index":"1.3694339","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(353.232, 2579.2957)(354.23566, 946.516)","Frequency":"9","Mass":"354.239","Compound Name":"354.239@1.3694339","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Ethyl 3-(N-butylacetamido)propionate","retention index":"1.4071358","quantified m/z":"","PubChem ID":"","KEGG ID":"C18830","Alignment Value":"","Annotations":"Ethyl 3-(N-butylacetamido)propionate [ C11 H21 N O3, mfg=85.84, db=85.82, overall=85.83, CAS ID=52304-36-6, KEGG ID=C18830, METLIN ID=72595 ]","CAS Number":"52304-36-6","ChEBI ID":"","CompositeSpectrum":"(214.1449, 14356.751)(215.14787, 2103.8699)","Frequency":"36","Mass":"215.1521","Compound Name":"Ethyl 3-(N-butylacetamido)propionate","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Diethyl adipate","retention index":"1.4122254","quantified m/z":"","PubChem ID":"","KEGG ID":"C14566","Alignment Value":"","Annotations":"Diethyl adipate [ C10 H18 O4, mfg=82.86, db=82.84, overall=82.85, CAS ID=141-28-6, KEGG ID=C14566, METLIN ID=70161 ]","CAS Number":"141-28-6","ChEBI ID":"","CompositeSpectrum":"(201.11333, 7955.525)(202.11646, 1187.5168)","Frequency":"25","Mass":"202.1206","Compound Name":"Diethyl adipate","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"226.1208@1.4092227","retention index":"1.4092227","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(225.11322, 4068.1516)(226.11621, 1032.272)(207.1024, 6967.93)(208.1049, 709.31)","Frequency":"12","Mass":"226.1208","Compound Name":"226.1208@1.4092227","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"6-O-Methyleuparin","retention index":"1.4540424","quantified m/z":"","PubChem ID":"","KEGG ID":"C08762","Alignment Value":"","Annotations":"6-O-Methyleuparin [ C14 H14 O3, mfg=73.59, db=73.61, overall=73.60, CAS ID=34293-13-5, KEGG ID=C08762, METLIN ID=67181 ]","CAS Number":"34293-13-5","ChEBI ID":"","CompositeSpectrum":"(229.08853, 7438.905)(230.08807, 1086.355)","Frequency":"8","Mass":"230.0955","Compound Name":"6-O-Methyleuparin","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"344.1473@1.4218578","retention index":"1.4218578","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(343.13992, 3898.1035)(344.1455, 1105.26)","Frequency":"3","Mass":"344.1473","Compound Name":"344.1473@1.4218578","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"202.065@1.4448704","retention index":"1.4448704","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(201.05797, 4855.8574)(202.05992, 965.6475)","Frequency":"9","Mass":"202.065","Compound Name":"202.065@1.4448704","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"162.006@1.426","retention index":"1.426","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(160.9987, 1059.01)","Frequency":"1","Mass":"162.006","Compound Name":"162.006@1.426","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"230.0772@1.4277785","retention index":"1.4277785","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(229.06999, 5921.6772)(230.07715, 881.46)(211.0605, 1036.23)","Frequency":"13","Mass":"230.0772","Compound Name":"230.0772@1.4277785","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C8 H14 N3 O2 S - 1.4290246","retention index":"1.4290246","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C8 H14 N3 O2 S, mfg=92.62, overall=92.62 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(215.0736, 155065.89)(216.0769, 14605.831)(217.07748, 2935.7598)(218.07774, 347.47998)","Frequency":"37","Mass":"216.0807","Compound Name":"C8 H14 N3 O2 S - 1.4290246","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"DL-a-Hydroxybutyric acid","retention index":"1.4291327","quantified m/z":"","PubChem ID":"","KEGG ID":"C05984","Alignment Value":"","Annotations":"DL-a-Hydroxybutyric acid [ C4 H8 O3, mfg=87.72, db=87.72, overall=87.72, CAS ID=600-15-7, KEGG ID=C05984, HMP ID=HMDB00008, METLIN ID=3783 ]","CAS Number":"600-15-7","ChEBI ID":"","CompositeSpectrum":"(103.04005, 40814.66)(104.04355, 2077.5176)(85.0293, 1072.04)","Frequency":"37","Mass":"104.0473","Compound Name":"DL-a-Hydroxybutyric acid","HMP ID":"HMDB00008","Ionization mode":"-","LMP ID":""},{"Metabolite":"C6 H4 O6 S","retention index":"1.4299245","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C6 H4 O6 S, mfg=76.46, overall=76.46 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(202.96524, 16528.13)(203.96637, 2682.9277)(204.96593, 927.5141)(184.9543, 1073.2299)","Frequency":"36","Mass":"203.9725","Compound Name":"C6 H4 O6 S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C7 H13 N5 O S - 1.429304","retention index":"1.429304","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C7 H13 N5 O S, mfg=47.44, overall=47.44 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(214.077, 43975.418)","Frequency":"23","Mass":"215.0842","Compound Name":"C7 H13 N5 O S - 1.429304","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Lactaldehyde","retention index":"1.4284569","quantified m/z":"","PubChem ID":"","KEGG ID":"C05999","Alignment Value":"","Annotations":"Lactaldehyde [ C3 H6 O2, mfg=86.36, db=86.36, overall=86.36, CAS ID=598-35-6, KEGG ID=C05999, HMP ID=HMDB03052, METLIN ID=3214 ]","CAS Number":"598-35-6","ChEBI ID":"","CompositeSpectrum":"(73.029526, 21173.916)(74.032745, 1127.1278)","Frequency":"37","Mass":"74.0369","Compound Name":"Lactaldehyde","HMP ID":"HMDB03052","Ionization mode":"-","LMP ID":""},{"Metabolite":"277.9325@1.429863","retention index":"1.429863","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(554.8495, 1399.56)(276.9252, 1504.6338)","Frequency":"8","Mass":"277.9325","Compound Name":"277.9325@1.429863","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"402.1886@1.5054196","retention index":"1.5054196","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(401.18124, 2507.5947)(402.18335, 892.22833)(403.1894, 673.04)","Frequency":"24","Mass":"402.1886","Compound Name":"402.1886@1.5054196","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C6 H3 O5 S","retention index":"1.4579648","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C6 H3 O5 S, mfg=51.56, overall=51.56 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(185.96227, 4340.016)(186.96332, 978.22833)","Frequency":"31","Mass":"186.9695","Compound Name":"C6 H3 O5 S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Drazoxolon","retention index":"1.4296914","quantified m/z":"","PubChem ID":"","KEGG ID":"C18929","Alignment Value":"","Annotations":"Drazoxolon [ C10 H8 Cl N3 O2, mfg=46.23, db=50.96, overall=48.60, CAS ID=5707-69-7, KEGG ID=C18929, METLIN ID=72690 ]","CAS Number":"5707-69-7","ChEBI ID":"","CompositeSpectrum":"(271.9993, 2514.3987)(273.0004, 1025.725)","Frequency":"13","Mass":"273.0066","Compound Name":"Drazoxolon","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C7 H8 O5","retention index":"1.4384094","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C7 H8 O5, mfg=48.15, overall=48.15 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(171.02776, 3312.8782)(172.03766, 769.69)","Frequency":"32","Mass":"172.0351","Compound Name":"C7 H8 O5","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"765.5551@1.4890716","retention index":"1.4890716","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(764.5486, 3759.2258)(765.55237, 1883.3945)(766.55426, 932.49835)","Frequency":"22","Mass":"765.5551","Compound 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988.8112)(524.74023, 13878.972)(525.7437, 1322.8511)(526.7382, 9620.602)(527.7416, 1013.6686)(528.73663, 2469.0388)(529.7368, 376.26)","Frequency":"26","Mass":"523.7496","Compound Name":"523.7496@1.4540864","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"447.8176@1.4527366","retention index":"1.4527366","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(894.62585, 1483.35)(895.6278, 749.945)(896.6242, 2176.6934)(897.62805, 649.82495)(446.8129, 1004.49005)","Frequency":"5","Mass":"447.8176","Compound Name":"447.8176@1.4527366","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"504.8211@1.4556535","retention index":"1.4556535","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(503.81384, 4883.4355)(504.83038, 1212.7747)(505.81192, 17172.809)(506.8166, 1758.8619)(507.8098, 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24452.629)(487.8271, 2794.3052)(488.82187, 76940.85)(489.82507, 7928.478)(490.81992, 74842.72)(491.82318, 7500.585)(492.81824, 24865.475)(493.8213, 2657.324)(494.82233, 628.4762)","Frequency":"36","Mass":"487.831","Compound Name":"C11 H4 Cl2 N3 O7 S4","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"526.8417@1.4559684","retention index":"1.4559684","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(525.8349, 1977.0267)(526.836, 722.68)(527.8324, 6352.86)(528.8347, 955.58)(529.8304, 6674.79)(530.8381, 1058.12)(531.829, 2043.21)","Frequency":"3","Mass":"526.8417","Compound Name":"526.8417@1.4559684","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Capryloylglycine","retention index":"1.4562584","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"Capryloylglycine [ C10 H19 N O3, mfg=67.23, db=67.21, overall=67.22, CAS ID=14246-53-8, HMP 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769.98)(183.01605, 77472.59)(184.01913, 5210.63)(185.02354, 1111.6666)(165.00626, 6760.268)(166.0143, 1299.1855)","Frequency":"37","Mass":"184.0233","Compound Name":"5-Hydroxyisourate","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"503.8448@1.454099","retention index":"1.454099","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(502.83768, 1526.1483)","Frequency":"6","Mass":"503.8448","Compound Name":"503.8448@1.454099","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"524.2296@1.4646713","retention index":"1.4646713","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(523.2227, 1856.0599)(524.2251, 786.615)","Frequency":"6","Mass":"524.2296","Compound Name":"524.2296@1.4646713","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"283.9473@1.464836","retention 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ID":""},{"Metabolite":"3alpha,7alpha,12beta-Trihydroxy-5beta-cholan-24-oic Acid","retention index":"1.4828986","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"3alpha,7alpha,12beta-Trihydroxy-5beta-cholan-24-oic Acid [ C24 H40 O5, mfg=87.10, db=87.10, overall=87.10, Lipid ID=LMST04010085, HMP ID=HMDB00312, METLIN ID=84399 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(815.56586, 889.01)(443.25552, 3006.065)(407.2797, 16422.752)(408.2832, 4964.293)(409.28592, 1892.7438)(410.2887, 889.58)","Frequency":"24","Mass":"408.287","Compound Name":"3alpha,7alpha,12beta-Trihydroxy-5beta-cholan-24-oic Acid","HMP ID":"HMDB00312","Ionization mode":"-","LMP ID":"LMST04010085"},{"Metabolite":"C15 H N O11","retention index":"1.4721569","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C15 H N O11, mfg=63.30, overall=63.30 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(369.9493, 3978.8003)(370.95047, 1029.95)","Frequency":"18","Mass":"370.9564","Compound Name":"C15 H N O11","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"325.9527@1.484","retention index":"1.484","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(324.9454, 1421.65)","Frequency":"1","Mass":"325.9527","Compound Name":"325.9527@1.484","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"739.5297@1.491","retention index":"1.491","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(738.5225, 1992.75)","Frequency":"1","Mass":"739.5297","Compound Name":"739.5297@1.491","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Adipic acid","retention index":"1.4991586","quantified m/z":"","PubChem ID":"","KEGG ID":"C06104","Alignment Value":"","Annotations":"Adipic acid [ C6 H10 O4, mfg=97.46, db=97.46, overall=97.46, CAS 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ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C4 H4 N6 O2","retention index":"1.499888","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C4 H4 N6 O2, mfg=65.04, overall=65.04 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(335.07266, 1495.6)(203.00826, 843.4)(167.03288, 6616.135)(168.0337, 1155.3091)","Frequency":"15","Mass":"168.04","Compound Name":"C4 H4 N6 O2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Isovaleric acid","retention index":"1.498921","quantified m/z":"","PubChem ID":"","KEGG ID":"C08262","Alignment Value":"","Annotations":"Isovaleric acid [ C5 H10 O2, mfg=72.51, db=72.50, overall=72.50, CAS ID=503-74-2, Lipid ID=LMFA01020181, KEGG ID=C08262, HMP ID=HMDB00718, METLIN ID=109 ]","CAS Number":"503-74-2","ChEBI ID":"","CompositeSpectrum":"(101.060844, 6686.1533)(102.063995, 897.77)(83.0503, 4416.106)","Frequency":"18","Mass":"102.0681","Compound Name":"Isovaleric acid","HMP ID":"HMDB00718","Ionization mode":"-","LMP ID":"LMFA01020181"},{"Metabolite":"409.9211@1.514577","retention index":"1.514577","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(408.91406, 1420.0249)","Frequency":"4","Mass":"409.9211","Compound Name":"409.9211@1.514577","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"411.9188@1.5155772","retention index":"1.5155772","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(410.91193, 2830.9114)(411.914, 893.15)(412.91, 2885.67)","Frequency":"7","Mass":"411.9188","Compound Name":"411.9188@1.5155772","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"737.5255@1.5270876","retention index":"1.5270876","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(736.5183, 17854.346)(737.5215, 8411.394)(738.5226, 3268.9675)(739.5227, 1015.23)","Frequency":"6","Mass":"737.5255","Compound Name":"737.5255@1.5270876","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"2-methyl-3-hydroxybutyric acid","retention index":"1.5347873","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"2-methyl-3-hydroxybutyric acid [ C5 H10 O3, mfg=85.28, db=85.28, overall=85.28, CAS ID=473-86-9, Lipid ID=LMFA01050391, HMP ID=HMDB00354, METLIN ID=3786 ]","CAS Number":"473-86-9","ChEBI ID":"","CompositeSpectrum":"(117.05565, 21580.664)(118.059074, 1771.4254)","Frequency":"36","Mass":"118.0631","Compound Name":"2-methyl-3-hydroxybutyric acid","HMP ID":"HMDB00354","Ionization mode":"-","LMP ID":"LMFA01050391"},{"Metabolite":"5-Sulfosalicylic acid - 1.5343589","retention index":"1.5343589","quantified m/z":"","PubChem ID":"","KEGG ID":"C16199","Alignment Value":"","Annotations":"5-Sulfosalicylic acid [ C7 H6 O6 S, mfg=49.81, db=49.83, overall=49.82, KEGG ID=C16199, HMP ID=HMDB11725, METLIN ID=62454 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(216.98085, 4801.293)(217.98242, 1152.0599)(218.96881, 715.64)","Frequency":"19","Mass":"217.9882","Compound Name":"5-Sulfosalicylic acid - 1.5343589","HMP ID":"HMDB11725","Ionization mode":"-","LMP ID":""},{"Metabolite":"8-Epiiridotrial glucoside - 1.5395757","retention index":"1.5395757","quantified m/z":"","PubChem ID":"","KEGG ID":"C11652","Alignment Value":"","Annotations":"8-Epiiridotrial glucoside [ C16 H24 O8, mfg=78.70, db=78.69, overall=78.70, KEGG ID=C11652, METLIN ID=41168 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(343.13962, 8119.9204)(344.1432, 1677.7169)(345.1504, 905.97)","Frequency":"37","Mass":"344.147","Compound Name":"8-Epiiridotrial glucoside - 1.5395757","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"3-Methyloxindole","retention index":"1.5397656","quantified m/z":"","PubChem ID":"","KEGG ID":"C02366","Alignment Value":"","Annotations":"3-Methyloxindole [ C9 H9 N O, db=61.35, overall=61.35, CAS ID=1504-06-9, KEGG ID=C02366, METLIN ID=65756 ]","CAS Number":"1504-06-9","ChEBI ID":"","CompositeSpectrum":"(146.06093, 4050.7463)(147.06476, 1047.9299)","Frequency":"16","Mass":"147.0684","Compound Name":"3-Methyloxindole","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"5-Hydroxyindoleacetic acid","retention index":"1.5397311","quantified m/z":"","PubChem ID":"","KEGG ID":"C05635","Alignment Value":"","Annotations":"5-Hydroxyindoleacetic acid [ C10 H9 N O3, mfg=77.68, db=77.65, overall=77.67, CAS ID=54-16-0, KEGG ID=C05635, HMP ID=HMDB00763, METLIN ID=2975 ]","CAS Number":"54-16-0","ChEBI ID":"","CompositeSpectrum":"(190.05101, 7830.35)(191.0545, 1379.2736)(172.0397, 825.05)","Frequency":"29","Mass":"191.0584","Compound Name":"5-Hydroxyindoleacetic acid","HMP ID":"HMDB00763","Ionization mode":"-","LMP ID":""},{"Metabolite":"KAPA","retention index":"1.5392792","quantified m/z":"","PubChem ID":"","KEGG ID":"C01092","Alignment Value":"","Annotations":"KAPA [ C9 H17 N O3, mfg=82.54, db=82.52, overall=82.53, CAS ID=4707-58-8, KEGG ID=C01092, METLIN ID=3322 ]","CAS Number":"4707-58-8","ChEBI ID":"","CompositeSpectrum":"(186.11359, 9838.951)(187.1156, 1291.0328)","Frequency":"37","Mass":"187.1209","Compound Name":"KAPA","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"178.048@1.5464487","retention index":"1.5464487","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(213.0154, 1867.3467)(177.04077, 3635.7102)(178.04993, 870.98114)(179.0387, 1184.39)","Frequency":"21","Mass":"178.048","Compound Name":"178.048@1.5464487","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"229.0991@1.4830172","retention index":"1.4830172","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(228.09262, 2098.8975)","Frequency":"4","Mass":"229.0991","Compound Name":"229.0991@1.4830172","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"555.235@1.5821494","retention index":"1.5821494","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(554.22925, 2757.9177)(555.23315, 958.86)","Frequency":"12","Mass":"555.235","Compound Name":"555.235@1.5821494","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C18 H4 O3","retention index":"1.5929085","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C18 H4 O3, mfg=79.10, overall=39.55 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(267.00967, 4406.3086)(268.0106, 830.0999)","Frequency":"17","Mass":"268.0169","Compound Name":"C18 H4 O3","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"473.0376@1.5782878","retention index":"1.5782878","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(472.02997, 3386.021)(473.03143, 759.112)","Frequency":"8","Mass":"473.0376","Compound Name":"473.0376@1.5782878","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C7 H13 N5 O S - 1.5651952","retention index":"1.5651952","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C7 H13 N5 O S, mfg=47.36, overall=47.36 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(214.07704, 53222.984)","Frequency":"36","Mass":"215.0844","Compound Name":"C7 H13 N5 O S - 1.5651952","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C8 H14 N3 O2 S - 1.5651059","retention index":"1.5651059","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C8 H14 N3 O2 S, mfg=89.41, overall=89.41 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(215.07368, 204225.55)(216.0771, 19439.299)(217.08105, 5662.325)(218.08272, 546.31)","Frequency":"37","Mass":"216.0808","Compound Name":"C8 H14 N3 O2 S - 1.5651059","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C8 H12 N3 O5","retention index":"1.5645902","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C8 H12 N3 O5, mfg=87.18, overall=87.18 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(229.06949, 13306.674)(230.07379, 1514.5354)(231.0787, 663.06)","Frequency":"20","Mass":"230.0767","Compound Name":"C8 H12 N3 O5","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C6 H4 O6 S - 1.565403","retention index":"1.565403","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C6 H4 O6 S, mfg=77.95, overall=77.95 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(202.96533, 35755.26)(203.96654, 5567.873)(204.96649, 1564.362)","Frequency":"37","Mass":"203.9726","Compound Name":"C6 H4 O6 S - 1.565403","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"303.0054@1.5635464","retention index":"1.5635464","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(301.9981, 6105.19)(303.0006, 1289.0316)","Frequency":"7","Mass":"303.0054","Compound Name":"303.0054@1.5635464","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C16 H3 N O4","retention index":"1.566723","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C16 H3 N O4, mfg=72.28, overall=72.28 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(271.99924, 4257.568)(273.00125, 1104.5864)(253.9889, 707.41)","Frequency":"30","Mass":"273.0067","Compound Name":"C16 H3 N O4","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"4-hydroxybutanoic acid","retention index":"1.5669972","quantified m/z":"","PubChem ID":"","KEGG ID":"C00989","Alignment Value":"","Annotations":"4-hydroxybutanoic acid [ C4 H8 O3, mfg=99.72, db=99.72, overall=99.72, CAS ID=591-81-1, Lipid ID=LMFA01050006, KEGG ID=C00989, HMP ID=HMDB00710, METLIN ID=4159 ]","CAS Number":"591-81-1","ChEBI ID":"","CompositeSpectrum":"(103.040085, 81345.67)(104.043564, 4046.1545)(105.04468, 1123.3651)","Frequency":"37","Mass":"104.0474","Compound Name":"4-hydroxybutanoic acid","HMP ID":"HMDB00710","Ionization mode":"-","LMP ID":"LMFA01050006"},{"Metabolite":"1025.0483@1.5692855","retention index":"1.5692855","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1024.0409, 3641.0503)(1025.0442, 1099.7286)","Frequency":"28","Mass":"1025.0483","Compound Name":"1025.0483@1.5692855","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"143.0329@1.5763814","retention index":"1.5763814","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(142.02562, 4311.396)(143.03113, 659.8667)","Frequency":"7","Mass":"143.0329","Compound Name":"143.0329@1.5763814","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C42 H75 N O7 S","retention index":"1.5798092","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C42 H75 N O7 S, mfg=99.11, overall=99.11 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1474.0454, 542.58)(736.5183, 28743.686)(737.52155, 13718.748)(738.5227, 4961.618)(739.52374, 1255.2845)(740.5241, 259.82)","Frequency":"26","Mass":"737.5254","Compound Name":"C42 H75 N O7 S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C9 H18 O4","retention index":"1.5841897","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C9 H18 O4, mfg=70.27, overall=70.27 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(189.11331, 9882.809)(190.11668, 1934.3755)(171.1022, 1185.8)","Frequency":"27","Mass":"190.1207","Compound Name":"C9 H18 O4","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C9 H9 N8 O5","retention index":"1.5723724","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C9 H9 N8 O5, mfg=78.37, overall=78.37 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(308.06122, 4690.9844)(309.06372, 797.2289)","Frequency":"32","Mass":"309.0685","Compound Name":"C9 H9 N8 O5","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"456.0473@1.5692348","retention index":"1.5692348","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(455.04047, 1206.915)","Frequency":"2","Mass":"456.0473","Compound Name":"456.0473@1.5692348","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"942.5465@1.5819283","retention index":"1.5819283","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(941.53906, 3956.4937)(942.54175, 2307.4526)(943.5425, 1226.9788)(944.5417, 306.41666)","Frequency":"28","Mass":"942.5465","Compound Name":"942.5465@1.5819283","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C14 H22 N2 O8","retention index":"1.5772094","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C14 H22 N2 O8, mfg=96.05, overall=96.05 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(345.1302, 18200.71)(346.1336, 3206.9414)(347.13635, 1158.092)","Frequency":"37","Mass":"346.1376","Compound Name":"C14 H22 N2 O8","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C35 H5 N7 O5","retention index":"1.5806036","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C35 H5 N7 O5, mfg=68.60, overall=68.60 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(602.0287, 1567.4767)(603.0294, 692.13)","Frequency":"6","Mass":"603.0348","Compound Name":"C35 H5 N7 O5","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C5 H5 N5 O3","retention index":"1.5796683","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C5 H5 N5 O3, mfg=99.59, overall=99.59 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(365.07092, 3534.7507)(366.07233, 1026.8141)(218.0126, 1044.75)(182.03218, 241470.62)(183.03357, 17737.592)(184.03581, 2455.8835)","Frequency":"37","Mass":"183.0394","Compound Name":"C5 H5 N5 O3","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C4 H4 N4 O2","retention index":"1.5796012","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C4 H4 N4 O2, mfg=97.23, overall=97.23 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(279.0576, 1463.6)(139.02626, 34655.484)(140.02849, 2285.7292)(141.0239, 683.5528)","Frequency":"36","Mass":"140.0336","Compound Name":"C4 H4 N4 O2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"344.1469@1.58","retention index":"1.58","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(343.1396, 1901.17)","Frequency":"1","Mass":"344.1469","Compound Name":"344.1469@1.58","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C10 H16 N2 O14","retention index":"1.5802783","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C10 H16 N2 O14, mfg=93.11, overall=93.11 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(387.05276, 49054.895)(388.0543, 7857.5166)(389.05615, 1431.9327)","Frequency":"36","Mass":"388.0602","Compound Name":"C10 H16 N2 O14","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C20 H13 N14 O7 S","retention index":"1.5809158","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C20 H13 N14 O7 S, mfg=93.30, overall=93.30 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(592.07385, 18972.629)(593.07465, 4567.3096)(594.07666, 1082.8448)","Frequency":"35","Mass":"593.0809","Compound Name":"C20 H13 N14 O7 S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"798.1018@1.5812174","retention index":"1.5812174","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(797.0945, 5792.323)(798.09515, 2005.1554)(799.097, 728.33997)","Frequency":"32","Mass":"798.1018","Compound Name":"798.1018@1.5812174","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"801.9949@1.582","retention index":"1.582","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(800.9876, 793.56)","Frequency":"1","Mass":"801.9949","Compound Name":"801.9949@1.582","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"282.964@1.5798447","retention index":"1.5798447","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(281.95712, 2746.896)(282.95734, 934.8307)(283.9462, 950.33997)","Frequency":"21","Mass":"282.964","Compound Name":"282.964@1.5798447","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C21 H9 N3 O S2","retention index":"1.5873239","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C21 H9 N3 O S2, mfg=65.12, overall=65.12 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(382.01047, 2942.1472)(383.01144, 1028.3223)(384.01547, 848.00995)","Frequency":"26","Mass":"383.0176","Compound Name":"C21 H9 N3 O S2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"231.0204@1.5817759","retention index":"1.5817759","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(230.0128, 1600.265)","Frequency":"2","Mass":"231.0204","Compound Name":"231.0204@1.5817759","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"722.2174@1.5907488","retention index":"1.5907488","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(721.20996, 1706.8082)(722.21173, 858.4067)","Frequency":"6","Mass":"722.2174","Compound Name":"722.2174@1.5907488","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Methitural","retention index":"1.5883406","quantified m/z":"","PubChem ID":"","KEGG ID":"C07558","Alignment Value":"","Annotations":"Methitural [ C12 H20 N2 O2 S2, mfg=85.58, db=85.66, overall=85.62, CAS ID=467-43-6, KEGG ID=C07558, METLIN ID=66681 ]","CAS Number":"467-43-6","ChEBI ID":"","CompositeSpectrum":"(287.08847, 24303.11)(288.09158, 3316.3723)(289.09033, 938.78906)","Frequency":"37","Mass":"288.0956","Compound Name":"Methitural","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C12 H18 N3 O13","retention index":"1.5848713","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C12 H18 N3 O13, mfg=94.69, overall=94.69 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(411.0763, 20841.053)(412.07788, 3651.1846)(413.07935, 1002.2609)","Frequency":"36","Mass":"412.0836","Compound Name":"C12 H18 N3 O13","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Thymidine","retention index":"1.5883137","quantified m/z":"","PubChem ID":"","KEGG ID":"C00214","Alignment Value":"","Annotations":"Thymidine [ C10 H14 N2 O5, mfg=98.90, db=98.90, overall=98.90, CAS ID=50-89-5, KEGG ID=C00214, HMP ID=HMDB00273, METLIN ID=3375 ]","CAS Number":"50-89-5","ChEBI ID":"","CompositeSpectrum":"(277.0597, 9251.386)(278.063, 1345.3799)(279.05777, 3491.246)(280.06024, 509.20215)(241.08319, 37919.777)(242.08652, 4543.2104)(243.08781, 1161.2953)","Frequency":"37","Mass":"242.0905","Compound Name":"Thymidine","HMP ID":"HMDB00273","Ionization mode":"-","LMP ID":""},{"Metabolite":"322.9575@1.591","retention index":"1.591","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(321.9502, 1119.54)","Frequency":"1","Mass":"322.9575","Compound Name":"322.9575@1.591","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C20 H17 N17 O3 S3","retention index":"1.5953664","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C20 H17 N17 O3 S3, mfg=88.61, overall=88.61 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(638.0783, 3397.4082)(639.07904, 1187.9242)(640.0744, 731.555)","Frequency":"16","Mass":"639.0862","Compound Name":"C20 H17 N17 O3 S3","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"531.2122@1.5973476","retention index":"1.5973476","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(530.2051, 2608.5745)(531.2079, 951.06323)","Frequency":"22","Mass":"531.2122","Compound Name":"531.2122@1.5973476","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C17 H18 N6 O2 S3","retention index":"1.5913728","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C17 H18 N6 O2 S3, mfg=95.60, overall=95.60 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(433.05774, 7296.5356)(434.06046, 1451.1295)(435.0543, 1096.9567)","Frequency":"27","Mass":"434.0655","Compound Name":"C17 H18 N6 O2 S3","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C15 H4 N2 O3 S2","retention index":"1.58714","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C15 H4 N2 O3 S2, mfg=82.19, overall=82.19 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(322.95984, 6496.6475)(323.96066, 1538.4553)(324.96146, 721.07886)","Frequency":"35","Mass":"323.9671","Compound Name":"C15 H4 N2 O3 S2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Methylglyoxal","retention index":"1.596375","quantified m/z":"","PubChem ID":"","KEGG ID":"C00546","Alignment Value":"","Annotations":"Methylglyoxal [ C3 H4 O2, mfg=84.34, db=84.34, overall=84.34, CAS ID=78-98-8, KEGG ID=C00546, METLIN ID=3211 ]","CAS Number":"78-98-8","ChEBI ID":"","CompositeSpectrum":"(71.01378, 26819.928)(72.017265, 1710.4261)","Frequency":"24","Mass":"72.0211","Compound Name":"Methylglyoxal","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"545.227@1.5848727","retention index":"1.5848727","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(544.22034, 1698.93)(545.2225, 727.43427)","Frequency":"11","Mass":"545.227","Compound Name":"545.227@1.5848727","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"473.0376@1.627028","retention index":"1.627028","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(472.03003, 3330.0159)(473.0309, 901.10834)","Frequency":"12","Mass":"473.0376","Compound Name":"473.0376@1.627028","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Abu-His-OH","retention index":"1.6212337","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"Abu-His-OH [ C15 H16 N4 O6, mfg=76.07, db=76.05, overall=76.06, METLIN ID=65210 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(347.09814, 7973.225)(348.1004, 1583.3391)","Frequency":"10","Mass":"348.1057","Compound Name":"Abu-His-OH","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C12 H20 N3 O2 S2","retention index":"1.6212837","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C12 H20 N3 O2 S2, mfg=47.49, overall=47.49 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(337.0693, 2080.123)(301.09296, 3016.09)(302.10492, 1143.5176)","Frequency":"7","Mass":"302.1001","Compound Name":"C12 H20 N3 O2 S2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"4-(2-Aminophenyl)-2,4-dioxobutanoic acid","retention index":"1.6341451","quantified m/z":"","PubChem ID":"","KEGG ID":"C01252","Alignment Value":"","Annotations":"4-(2-Aminophenyl)-2,4-dioxobutanoic acid [ C10 H9 N O4, mfg=91.07, db=91.07, overall=91.07, KEGG ID=C01252, HMP ID=HMDB00978, METLIN ID=5916 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(206.04604, 16462.127)(207.04967, 2553.0908)(208.0517, 936.475)","Frequency":"31","Mass":"207.0532","Compound Name":"4-(2-Aminophenyl)-2,4-dioxobutanoic acid","HMP ID":"HMDB00978","Ionization mode":"-","LMP ID":""},{"Metabolite":"3-Methyldioxyindole","retention index":"1.634772","quantified m/z":"","PubChem ID":"","KEGG ID":"C05834","Alignment Value":"","Annotations":"3-Methyldioxyindole [ C9 H9 N O2, mfg=73.76, db=73.75, overall=73.75, CAS ID=3040-34-4, KEGG ID=C05834, HMP ID=HMDB04186, METLIN ID=7024 ]","CAS Number":"3040-34-4","ChEBI ID":"","CompositeSpectrum":"(162.05605, 6100.812)(163.05891, 1108.4415)(144.0456, 875.52)","Frequency":"23","Mass":"163.0634","Compound Name":"3-Methyldioxyindole","HMP ID":"HMDB04186","Ionization mode":"-","LMP ID":""},{"Metabolite":"Furfural diethyl acetal","retention index":"1.6419237","quantified m/z":"","PubChem ID":"","KEGG ID":"C14280","Alignment Value":"","Annotations":"Furfural diethyl acetal [ C9 H14 O3, mfg=84.22, db=84.22, overall=84.22, CAS ID=13529-27-6, KEGG ID=C14280, METLIN ID=69937 ]","CAS Number":"13529-27-6","ChEBI ID":"","CompositeSpectrum":"(205.0625, 909.28)(169.08705, 13499.143)(170.09038, 2027.9075)(171.0989, 649.48)","Frequency":"17","Mass":"170.0944","Compound Name":"Furfural diethyl acetal","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"335.0775@1.6547477","retention index":"1.6547477","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(334.0705, 1339.2899)","Frequency":"4","Mass":"335.0775","Compound Name":"335.0775@1.6547477","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"327.9995@1.6546181","retention index":"1.6546181","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(326.99228, 2265.8506)(327.99414, 809.8022)","Frequency":"22","Mass":"327.9995","Compound Name":"327.9995@1.6546181","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C18 H5 N6 S2","retention index":"1.6557479","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C18 H5 N6 S2, mfg=79.51, overall=79.51 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(367.995, 4798.021)(368.99295, 1312.1367)(369.99667, 765.7543)","Frequency":"36","Mass":"369.0023","Compound Name":"C18 H5 N6 S2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C10 H14 N2 O7","retention index":"1.654314","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C10 H14 N2 O7, mfg=97.86, overall=97.86 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(309.048, 774.5725)(273.07297, 28570.602)(274.07602, 3549.1123)(275.0821, 936.969)","Frequency":"37","Mass":"274.0802","Compound Name":"C10 H14 N2 O7","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"2''-Deoxyuridine","retention index":"1.6549358","quantified m/z":"","PubChem ID":"","KEGG ID":"C00526","Alignment Value":"","Annotations":"2''-Deoxyuridine [ C9 H12 N2 O5, mfg=99.62, db=98.38, overall=99.00, CAS ID=951-78-0, KEGG ID=C00526, METLIN ID=91 ]","CAS Number":"951-78-0","ChEBI ID":"","CompositeSpectrum":"(263.04404, 20688.12)(264.04736, 2386.893)(265.0415, 6975.9014)(266.04468, 728.70386)(227.06749, 49085.664)(228.06996, 6001.655)(229.07198, 1391.4783)","Frequency":"37","Mass":"228.0748","Compound Name":"2''-Deoxyuridine","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"388.916@1.6573987","retention index":"1.6573987","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(387.9087, 1270.7184)","Frequency":"6","Mass":"388.916","Compound Name":"388.916@1.6573987","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C8 H11 N O4","retention index":"1.6544154","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C8 H11 N O4, mfg=65.94, overall=65.94 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(184.06146, 4071.82)(185.06465, 863.25)","Frequency":"31","Mass":"185.0689","Compound Name":"C8 H11 N O4","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C10 H9 N7 O4","retention index":"1.6559381","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C10 H9 N7 O4, mfg=70.69, overall=70.69 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(290.06314, 4920.6084)(291.07, 914.2096)","Frequency":"34","Mass":"291.0705","Compound Name":"C10 H9 N7 O4","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C26 H7 O2 S","retention index":"1.6551282","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C26 H7 O2 S, mfg=57.92, overall=57.92 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(382.0106, 2211.8093)(383.01123, 908.33435)","Frequency":"21","Mass":"383.0178","Compound Name":"C26 H7 O2 S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"337.0629@1.671646","retention index":"1.671646","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(336.05597, 1360.8)","Frequency":"2","Mass":"337.0629","Compound Name":"337.0629@1.671646","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"88.0526@1.647081","retention index":"1.647081","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(175.0975, 1111.97)(87.04515, 5137.8657)(88.0487, 675.85)(69.0341, 719.58)","Frequency":"11","Mass":"88.0526","Compound Name":"88.0526@1.647081","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Glutaric acid","retention index":"1.674779","quantified m/z":"","PubChem ID":"","KEGG ID":"C00489","Alignment Value":"","Annotations":"Glutaric acid [ C5 H8 O4, mfg=86.03, db=86.03, overall=86.03, CAS ID=110-94-1, Lipid ID=LMFA01170046, KEGG ID=C00489, HMP ID=HMDB00661, METLIN ID=3254 ]","CAS Number":"110-94-1","ChEBI ID":"","CompositeSpectrum":"(131.03493, 16057.126)(132.03877, 1206.242)(113.0249, 1770.8734)","Frequency":"28","Mass":"132.0421","Compound Name":"Glutaric acid","HMP ID":"HMDB00661","Ionization mode":"-","LMP ID":"LMFA01170046"},{"Metabolite":"272.9698@1.675","retention index":"1.675","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(271.9626, 1167.04)","Frequency":"1","Mass":"272.9698","Compound Name":"272.9698@1.675","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C26 H46 O2 S2","retention index":"1.6908947","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C26 H46 O2 S2, mfg=86.81, overall=86.81 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(453.2851, 10725.9375)(454.28873, 3470.342)(455.29114, 1503.0724)","Frequency":"28","Mass":"454.2927","Compound Name":"C26 H46 O2 S2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"3alpha,7alpha,12beta-Trihydroxy-5beta-cholan-24-oic Acid - 1.6919683","retention index":"1.6919683","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"3alpha,7alpha,12beta-Trihydroxy-5beta-cholan-24-oic Acid [ C24 H40 O5, mfg=88.94, db=88.94, overall=88.94, Lipid ID=LMST04010085, HMP ID=HMDB00312, METLIN ID=84399 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(815.56683, 9230.51)(816.57043, 5000.66)(817.5724, 1639.0249)(443.2562, 2130.056)(444.26016, 1337.105)(445.2537, 1814.8068)(446.2572, 424.95)(407.27975, 14361.639)(408.28314, 4081.249)(409.28583, 1686.53)(410.2889, 272.58)","Frequency":"30","Mass":"408.2869","Compound Name":"3alpha,7alpha,12beta-Trihydroxy-5beta-cholan-24-oic Acid - 1.6919683","HMP ID":"HMDB00312","Ionization mode":"-","LMP ID":"LMST04010085"},{"Metabolite":"C24 H11 N O","retention index":"1.7129515","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C24 H11 N O, mfg=69.74, overall=69.74 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(328.07843, 3186.6902)(329.08212, 1015.95996)","Frequency":"24","Mass":"329.0861","Compound Name":"C24 H11 N O","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"93.0579@1.7131974","retention index":"1.7131974","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(92.05059, 5475.6997)(93.0475, 1382.98)","Frequency":"7","Mass":"93.0579","Compound Name":"93.0579@1.7131974","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C21 H9 N3 O2 S2","retention index":"1.7124983","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C21 H9 N3 O2 S2, mfg=72.29, overall=72.29 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(398.00552, 2732.051)(399.0073, 903.1238)(400.0128, 648.69)","Frequency":"28","Mass":"399.0126","Compound Name":"C21 H9 N3 O2 S2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"542.229@1.7125857","retention index":"1.7125857","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(541.2219, 1871.7402)(542.22546, 777.11)","Frequency":"18","Mass":"542.229","Compound Name":"542.229@1.7125857","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"165.0428@1.71147","retention index":"1.71147","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(164.03545, 15235.627)(165.03676, 2294.049)","Frequency":"19","Mass":"165.0428","Compound Name":"165.0428@1.71147","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C20 H7 N3 O2 S2","retention index":"1.7127029","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C20 H7 N3 O2 S2, mfg=89.88, overall=89.88 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(383.99002, 6437.3906)(384.992, 1679.9525)(385.99313, 789.683)","Frequency":"36","Mass":"384.9971","Compound Name":"C20 H7 N3 O2 S2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"3,4-Dihydroxypyridine","retention index":"1.7126181","quantified m/z":"","PubChem ID":"","KEGG ID":"C02932","Alignment Value":"","Annotations":"3,4-Dihydroxypyridine [ C5 H5 N O2, mfg=47.61, db=47.61, overall=47.61, CAS ID=10182-48-6, KEGG ID=C02932, METLIN ID=65866 ]","CAS Number":"10182-48-6","ChEBI ID":"","CompositeSpectrum":"(110.02471, 4462.2393)","Frequency":"23","Mass":"111.0319","Compound Name":"3,4-Dihydroxypyridine","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C24 H8 O","retention index":"1.7140054","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C24 H8 O, mfg=83.29, overall=83.29 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(311.05, 3280.4)(312.05298, 899.07184)","Frequency":"31","Mass":"312.0571","Compound Name":"C24 H8 O","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C9 H13 N3 O9","retention index":"1.7132907","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C9 H13 N3 O9, mfg=93.92, overall=93.92 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(306.05774, 16824.969)(307.06223, 2154.3157)(308.06357, 834.9029)","Frequency":"37","Mass":"307.0651","Compound Name":"C9 H13 N3 O9","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Uridine","retention index":"1.7130746","quantified m/z":"","PubChem ID":"","KEGG ID":"C00299","Alignment Value":"","Annotations":"Uridine [ C9 H12 N2 O6, mfg=99.72, db=99.72, overall=99.72, CAS ID=58-96-8, KEGG ID=C00299, HMP ID=HMDB00296, METLIN ID=90 ]","CAS Number":"58-96-8","ChEBI ID":"","CompositeSpectrum":"(487.13242, 815.3584)(279.03897, 46851.12)(280.04297, 5246.469)(281.0366, 15460.1455)(282.03983, 1878.997)(283.04605, 456.556)(243.06242, 67056.99)(244.06554, 7219.755)(245.06761, 1504.1687)","Frequency":"37","Mass":"244.0696","Compound Name":"Uridine","HMP ID":"HMDB00296","Ionization mode":"-","LMP ID":""},{"Metabolite":"C11 H18 N2 O3 S2","retention index":"1.7122711","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C11 H18 N2 O3 S2, mfg=87.87, overall=87.87 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(289.0679, 8845.049)(290.07062, 1487.0005)(291.0774, 856.73)","Frequency":"34","Mass":"290.0753","Compound Name":"C11 H18 N2 O3 S2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Ingenol 3,20-dibenzoate","retention index":"1.713355","quantified m/z":"","PubChem ID":"","KEGG ID":"C09113","Alignment Value":"","Annotations":"Ingenol 3,20-dibenzoate [ C34 H36 O7, mfg=78.23, db=78.26, overall=78.24, CAS ID=59086-90-7, KEGG ID=C09113, METLIN ID=67437 ]","CAS Number":"59086-90-7","ChEBI ID":"","CompositeSpectrum":"(555.2373, 4047.7996)(556.24066, 1363.7493)(557.2424, 715.71875)","Frequency":"34","Mass":"556.2444","Compound Name":"Ingenol 3,20-dibenzoate","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C27 H54 N O2 S5","retention index":"1.7138526","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C27 H54 N O2 S5, mfg=85.69, overall=85.69 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(583.26886, 2611.0608)(584.27167, 1047.0216)(585.2676, 769.63)","Frequency":"30","Mass":"584.2764","Compound Name":"C27 H54 N O2 S5","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"190.0654@1.7203442","retention index":"1.7203442","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(189.05814, 4076.7332)","Frequency":"7","Mass":"190.0654","Compound Name":"190.0654@1.7203442","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"344.1037@1.7162412","retention index":"1.7162412","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(343.09604, 2634.4216)(344.09888, 920.72003)","Frequency":"18","Mass":"344.1037","Compound Name":"344.1037@1.7162412","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"88.0525@1.7014173","retention index":"1.7014173","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(87.045265, 4387.7686)(88.048, 739.66)","Frequency":"5","Mass":"88.0525","Compound Name":"88.0525@1.7014173","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C5 H13 N5 O S","retention index":"1.7183799","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C5 H13 N5 O S, mfg=47.51, overall=47.51 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(190.07695, 5268.4414)","Frequency":"24","Mass":"191.0845","Compound Name":"C5 H13 N5 O S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C6 H14 N3 O2 S","retention index":"1.7185524","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C6 H14 N3 O2 S, mfg=87.09, overall=87.09 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(191.07347, 18975.248)(192.07666, 1589.793)(193.08435, 784.975)","Frequency":"35","Mass":"192.0808","Compound Name":"C6 H14 N3 O2 S","HMP ID":"","Ionization mode":"-","LMP 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3052.1404)(1039.0225, 1190.7418)(1040.0376, 2672.63)(1041.04, 779.99)","Frequency":"21","Mass":"1039.028","Compound Name":"1039.028@1.8697084","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C9 H7 N4 O2 S3","retention index":"1.881467","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C9 H7 N4 O2 S3, mfg=75.42, overall=75.42 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(297.9647, 4690.0674)(298.96658, 1102.0132)(299.97052, 902.0885)","Frequency":"36","Mass":"298.972","Compound Name":"C9 H7 N4 O2 S3","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Succinic acid","retention index":"1.8672279","quantified m/z":"","PubChem ID":"","KEGG ID":"C00042","Alignment Value":"","Annotations":"Succinic acid [ C4 H6 O4, mfg=87.61, db=87.61, overall=87.61, CAS ID=110-15-6, Lipid ID=LMFA01170043, KEGG ID=C00042, HMP ID=HMDB00254, METLIN ID=114 ]","CAS Number":"110-15-6","ChEBI ID":"","CompositeSpectrum":"(117.01944, 114087.81)(118.02288, 5485.6147)(99.00885, 9800.673)(100.01219, 1033.4)","Frequency":"37","Mass":"118.0267","Compound Name":"Succinic acid","HMP ID":"HMDB00254","Ionization mode":"-","LMP ID":"LMFA01170043"},{"Metabolite":"Propionic acid","retention index":"1.8676617","quantified m/z":"","PubChem ID":"","KEGG ID":"C00163","Alignment Value":"","Annotations":"Propionic acid [ C3 H6 O2, mfg=86.85, db=86.85, overall=86.85, CAS ID=79-09-4, Lipid ID=LMFA01010003, KEGG ID=C00163, HMP ID=HMDB00237, METLIN ID=3215 ]","CAS Number":"79-09-4","ChEBI ID":"","CompositeSpectrum":"(147.0662, 2173.895)(73.02956, 35942.797)(74.03294, 1794.8685)","Frequency":"37","Mass":"74.0368","Compound Name":"Propionic acid","HMP ID":"HMDB00237","Ionization mode":"-","LMP ID":"LMFA01010003"},{"Metabolite":"917.5507@1.8724111","retention index":"1.8724111","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(916.54395, 2733.894)(917.5471, 1532.7916)(918.5478, 943.48)","Frequency":"18","Mass":"917.5507","Compound Name":"917.5507@1.8724111","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"272.9703@1.87","retention index":"1.87","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(271.963, 1821.38)(272.9603, 607.03)","Frequency":"1","Mass":"272.9703","Compound Name":"272.9703@1.87","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"298.0523@1.8709416","retention index":"1.8709416","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(297.0455, 3112.9065)(298.0481, 689.64667)","Frequency":"12","Mass":"298.0523","Compound Name":"298.0523@1.8709416","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"141.0179@1.8823086","retention index":"1.8823086","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(140.01039, 3081.0215)(141.01967, 931.195)","Frequency":"19","Mass":"141.0179","Compound Name":"141.0179@1.8823086","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C26 H16 N15 O10","retention index":"1.8810031","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C26 H16 N15 O10, mfg=74.70, overall=74.70 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(697.11383, 3773.1172)(698.1157, 1068.7783)","Frequency":"29","Mass":"698.1211","Compound Name":"C26 H16 N15 O10","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"344.9764@1.879","retention index":"1.879","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(343.9692, 877.11)","Frequency":"1","Mass":"344.9764","Compound Name":"344.9764@1.879","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C18 H22 N4 O12 S","retention index":"1.8812125","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C18 H22 N4 O12 S, mfg=93.89, overall=93.89 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(517.0879, 11910.954)(518.0903, 2187.0344)(519.09155, 740.2183)","Frequency":"36","Mass":"518.0951","Compound Name":"C18 H22 N4 O12 S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C3 H2 N2 O2","retention index":"1.8808453","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C3 H2 N2 O2, mfg=41.39, overall=41.39 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(195.01482, 995.6167)(97.0044, 38339.29)(98.00749, 1629.5514)(99.00874, 11867.748)(100.0117, 746.37)","Frequency":"37","Mass":"98.0117","Compound Name":"C3 H2 N2 O2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Allantoin","retention index":"1.8811419","quantified m/z":"","PubChem ID":"","KEGG ID":"C01551","Alignment Value":"","Annotations":"Allantoin [ C4 H6 N4 O3, mfg=99.04, db=99.04, overall=99.04, CAS ID=97-59-6, KEGG ID=C01551, HMP ID=HMDB00462, METLIN ID=89 ]","CAS Number":"97-59-6","ChEBI ID":"","CompositeSpectrum":"(351.05737, 1439.2104)(315.08063, 3880.1182)(316.0823, 894.56866)(193.01389, 1920.2927)(157.03696, 227522.38)(158.03958, 12941.754)(159.04106, 2140.5625)","Frequency":"37","Mass":"158.0442","Compound Name":"Allantoin","HMP ID":"HMDB00462","Ionization mode":"-","LMP ID":""},{"Metabolite":"223.0326@1.8816458","retention index":"1.8816458","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(222.02515, 2039.79)(223.0363, 526.05)","Frequency":"3","Mass":"223.0326","Compound Name":"223.0326@1.8816458","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C9 H14 N4 O10","retention index":"1.8812767","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C9 H14 N4 O10, mfg=95.11, overall=95.11 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(337.06244, 40673.734)(338.06497, 4776.958)(339.0676, 1038.7228)","Frequency":"37","Mass":"338.0697","Compound Name":"C9 H14 N4 O10","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C20 H N O5 S","retention index":"1.8819718","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C20 H N O5 S, mfg=60.53, overall=60.53 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(365.95166, 2521.3801)(366.9455, 680.2491)","Frequency":"21","Mass":"366.9593","Compound Name":"C20 H N O5 S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C3 H5 N3 O2","retention index":"1.8815119","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C3 H5 N3 O2, mfg=99.54, overall=99.54 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(114.03094, 74784.41)(115.033394, 3619.3127)(116.03552, 780.464)","Frequency":"36","Mass":"115.0383","Compound Name":"C3 H5 N3 O2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C28 H54 O7 S2","retention index":"1.88522","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C28 H54 O7 S2, mfg=90.08, overall=90.08 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(565.3237, 24636.668)(566.3267, 7801.8877)(567.32935, 3789.8433)(568.3323, 1786.015)","Frequency":"22","Mass":"566.3309","Compound Name":"C28 H54 O7 S2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C34 H44 N4 O3 S","retention index":"1.8844486","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C34 H44 N4 O3 S, mfg=87.76, overall=87.76 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(587.30554, 6783.379)(588.30865, 2586.7737)(589.3115, 1304.08)","Frequency":"20","Mass":"588.3131","Compound Name":"C34 H44 N4 O3 S","HMP ID":"","Ionization mode":"-","LMP 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18427.443)(80.9649, 1118.9137)","Frequency":"24","Mass":"80.9646","Compound Name":"80.9646@2.1242774","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"252.0145@2.117662","retention index":"2.117662","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(251.00854, 4896.3438)","Frequency":"9","Mass":"252.0145","Compound Name":"252.0145@2.117662","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C14 H15 N2 O3","retention index":"2.1135254","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C14 H15 N2 O3, mfg=47.60, overall=47.60 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(517.2105, 1236.72)(258.10092, 3192.4102)","Frequency":"10","Mass":"259.1077","Compound Name":"C14 H15 N2 O3","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"279.0061@2.1182733","retention index":"2.1182733","quantified m/z":"","PubChem ID":"","KEGG 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1955.385)(240.0498, 791.67)","Frequency":"2","Mass":"259.0687","Compound Name":"259.0687@2.1160223","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"328.2614@2.1195712","retention index":"2.1195712","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(327.25378, 3980.1372)(328.25705, 1034.386)","Frequency":"8","Mass":"328.2614","Compound Name":"328.2614@2.1195712","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"3-Amino-4,7-dihydroxy-8-methylcoumarin","retention index":"2.1206062","quantified m/z":"","PubChem ID":"","KEGG ID":"C12466","Alignment Value":"","Annotations":"3-Amino-4,7-dihydroxy-8-methylcoumarin [ C10 H9 N O4, db=36.31, overall=36.31, CAS ID=, KEGG ID=C12466, METLIN ID=64584 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(206.04648, 5655.874)(207.0544, 2063.425)","Frequency":"21","Mass":"207.0536","Compound 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ID":"","CompositeSpectrum":"(353.20935, 3529.114)(354.21423, 919.99054)(355.19946, 835.73206)","Frequency":"19","Mass":"354.2157","Compound Name":"354.2157@2.1186404","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"82.9608@2.115887","retention index":"2.115887","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(81.9535, 1446.835)","Frequency":"4","Mass":"82.9608","Compound Name":"82.9608@2.115887","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Succinic acid - 2.118289","retention index":"2.118289","quantified m/z":"","PubChem ID":"","KEGG ID":"C00042","Alignment Value":"","Annotations":"Succinic acid [ C4 H6 O4, mfg=79.48, db=79.48, overall=79.48, CAS ID=110-15-6, Lipid ID=LMFA01170043, KEGG ID=C00042, HMP ID=HMDB00254, METLIN ID=114 ]","CAS Number":"110-15-6","ChEBI ID":"","CompositeSpectrum":"(235.04578, 2699.5364)(236.056, 2084.33)(117.01944, 14155.757)(118.02345, 1299.6837)(99.008804, 8270.148)(100.01133, 1000.50415)","Frequency":"35","Mass":"118.0267","Compound Name":"Succinic acid - 2.118289","HMP ID":"HMDB00254","Ionization mode":"-","LMP ID":"LMFA01170043"},{"Metabolite":"223.9961@2.1178222","retention index":"2.1178222","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(258.9639, 1078.315)(222.99066, 1764.5449)","Frequency":"2","Mass":"223.9961","Compound Name":"223.9961@2.1178222","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"260.9699@2.119123","retention index":"2.119123","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(259.96262, 8206.554)(260.96448, 1810.8268)(261.96457, 811.48254)","Frequency":"15","Mass":"260.9699","Compound Name":"260.9699@2.119123","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Botrydial - 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2092.4482)(159.06618, 1884.8596)","Frequency":"30","Mass":"158.0752","Compound Name":"C6 H12 N3 S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"230.0817@2.1270401","retention index":"2.1270401","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(229.07507, 8942.311)(211.062, 800.64)","Frequency":"16","Mass":"230.0817","Compound Name":"230.0817@2.1270401","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C6 H O8 S","retention index":"2.1199598","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C6 H O8 S, mfg=76.02, overall=76.02 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(231.93176, 77264.54)(232.93283, 12963.616)(233.93301, 4046.612)(234.93259, 325.81158)","Frequency":"31","Mass":"232.939","Compound Name":"C6 H O8 S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"319.0873@2.128649","retention 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Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(349.2391, 1451.9)","Frequency":"4","Mass":"350.2463","Compound Name":"350.2463@2.1171255","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"5-Amino-1-ribofuranosylimidazole-4-carboxyamide","retention index":"2.1273518","quantified m/z":"","PubChem ID":"","KEGG ID":"C04663","Alignment Value":"","Annotations":"5-Amino-1-ribofuranosylimidazole-4-carboxyamide [ C9 H14 N4 O6, mfg=47.55, db=47.55, overall=47.55, KEGG ID=C04663, METLIN ID=66234 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(273.08392, 3719.8203)(255.0753, 980.1433)","Frequency":"27","Mass":"274.0928","Compound Name":"5-Amino-1-ribofuranosylimidazole-4-carboxyamide","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"393.0156@2.1193228","retention index":"2.1193228","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(392.00916, 1850.625)(393.0047, 1123.81)","Frequency":"2","Mass":"393.0156","Compound Name":"393.0156@2.1193228","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"333.0492@2.1188226","retention index":"2.1188226","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(332.04214, 1422.115)","Frequency":"2","Mass":"333.0492","Compound Name":"333.0492@2.1188226","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"353.0587@2.1360667","retention index":"2.1360667","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(352.05255, 1421.238)","Frequency":"5","Mass":"353.0587","Compound Name":"353.0587@2.1360667","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"169.0097@2.1181688","retention index":"2.1181688","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(168.00255, 2025.4252)","Frequency":"6","Mass":"169.0097","Compound Name":"169.0097@2.1181688","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"4,14-Dimethyl-hexadecanoic acid","retention index":"2.120367","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"4,14-Dimethyl-hexadecanoic acid [ C18 H36 O2, mfg=85.60, db=85.57, overall=85.59, CAS ID=, Lipid ID=LMFA01020045, METLIN ID=4327 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(283.26413, 6903.7773)(284.26715, 1435.9147)","Frequency":"17","Mass":"284.2715","Compound Name":"4,14-Dimethyl-hexadecanoic acid","HMP ID":"","Ionization mode":"-","LMP ID":"LMFA01020045"},{"Metabolite":"C9 H14 Cl","retention index":"2.1192367","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C9 H14 Cl, mfg=47.52, overall=47.52 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(349.1303, 546.14)(156.07126, 5697.682)","Frequency":"28","Mass":"157.0787","Compound Name":"C9 H14 Cl","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"2-Hydroxyethanesulfonate","retention index":"2.1209927","quantified m/z":"","PubChem ID":"","KEGG ID":"C05123","Alignment Value":"","Annotations":"2-Hydroxyethanesulfonate [ C2 H6 O4 S, db=99.54, overall=49.77, CAS ID=107-36-8, KEGG ID=C05123, HMP ID=HMDB03903, METLIN ID=6987 ]","CAS Number":"107-36-8","ChEBI ID":"","CompositeSpectrum":"(286.96887, 3358.673)(287.97275, 1253.6091)(288.9687, 952.8)(124.99154, 119025.28)(125.99446, 3521.0835)(126.9885, 5371.4043)","Frequency":"37","Mass":"125.9989","Compound Name":"2-Hydroxyethanesulfonate","HMP ID":"HMDB03903","Ionization mode":"-","LMP ID":""},{"Metabolite":"135.0691@2.1202173","retention index":"2.1202173","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(269.1328, 2093.1514)(270.13727, 849.535)(271.13632, 1533.3301)(134.06105, 1549.6439)(116.0492, 1473.4)","Frequency":"8","Mass":"135.0691","Compound Name":"135.0691@2.1202173","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"2,4-dimethyl-tetradecanoic acid","retention index":"2.1204457","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"2,4-dimethyl-tetradecanoic acid [ C16 H32 O2, mfg=85.60, db=85.56, overall=85.58, METLIN ID=34599 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(255.23288, 7301.391)(256.2364, 1436.0721)","Frequency":"16","Mass":"256.2403","Compound Name":"2,4-dimethyl-tetradecanoic acid","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"322.2191@2.11888","retention index":"2.11888","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(357.1898, 1080.41)(321.21158, 2047.2384)(322.2104, 880.36)","Frequency":"7","Mass":"322.2191","Compound Name":"322.2191@2.11888","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C7 H12 O S","retention index":"2.120481","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C7 H12 O S, mfg=67.23, overall=67.23 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(143.0521, 39220.586)(144.06345, 6761.882)(145.05197, 4022.4902)","Frequency":"34","Mass":"144.0594","Compound Name":"C7 H12 O S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C5 H O6 S","retention index":"2.1196322","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C5 H O6 S, mfg=74.27, overall=74.27 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(376.89072, 1275.1256)(187.94185, 24115.555)(188.94286, 3843.5388)(189.94244, 1249.0997)","Frequency":"29","Mass":"188.9492","Compound Name":"C5 H O6 S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"307.0947@2.122033","retention index":"2.122033","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(306.08936, 1601.765)","Frequency":"2","Mass":"307.0947","Compound Name":"307.0947@2.122033","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C34 H54 O6 S3","retention index":"2.1697118","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C34 H54 O6 S3, mfg=85.10, overall=85.10 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(653.3004, 4400.485)(654.30414, 1755.9131)(655.307, 997.196)","Frequency":"23","Mass":"654.3076","Compound Name":"C34 H54 O6 S3","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"245.0664@2.1180122","retention index":"2.1180122","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(244.0584, 3841.1067)","Frequency":"6","Mass":"245.0664","Compound Name":"245.0664@2.1180122","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"273.0974@2.1212876","retention index":"2.1212876","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(272.0903, 2492.1658)","Frequency":"12","Mass":"273.0974","Compound Name":"273.0974@2.1212876","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"237.1119@2.1195035","retention index":"2.1195035","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(236.10434, 9957.0205)(237.10913, 2074.5227)(238.1083, 766.28503)","Frequency":"20","Mass":"237.1119","Compound Name":"237.1119@2.1195035","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C8 H12 Cl","retention index":"2.1211078","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C8 H12 Cl, mfg=47.22, overall=47.22 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(285.1179, 981.54)(142.05579, 9447.768)","Frequency":"27","Mass":"143.0631","Compound Name":"C8 H12 Cl","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Methanesulfonic acid","retention index":"2.1216273","quantified m/z":"","PubChem ID":"","KEGG ID":"C11145","Alignment Value":"","Annotations":"Methanesulfonic acid [ C H4 O3 S, db=76.23, overall=76.23, CAS ID=75-75-2, KEGG ID=C11145, METLIN ID=68873 ]","CAS Number":"75-75-2","ChEBI ID":"","CompositeSpectrum":"(94.98084, 10634.049)(95.97829, 752.74)(96.9755, 875.13)(76.96995, 825.33374)","Frequency":"25","Mass":"95.9881","Compound Name":"Methanesulfonic acid","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"329.1209@2.1200218","retention index":"2.1200218","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(364.0892, 3875.31)(328.11725, 1305.355)","Frequency":"2","Mass":"329.1209","Compound Name":"329.1209@2.1200218","HMP 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2040.005)","Frequency":"17","Mass":"278.08","Compound Name":"278.08@2.133853","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"356.0571@2.1302133","retention index":"2.1302133","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(355.0501, 2420.6636)(356.05798, 996.1425)(357.0516, 1356.5266)(337.03854, 2303.4233)","Frequency":"8","Mass":"356.0571","Compound Name":"356.0571@2.1302133","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"285.2301@2.1360726","retention index":"2.1360726","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(320.197, 889.37)(284.22296, 2351.626)(285.2268, 935.38)","Frequency":"5","Mass":"285.2301","Compound Name":"285.2301@2.1360726","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"392.0909@2.1258245","retention index":"2.1258245","quantified 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[ C17 H20 O5, mfg=81.23, db=81.26, overall=81.24, CAS ID=10180-86-6, KEGG ID=C09293, METLIN ID=67579 ]","CAS Number":"10180-86-6","ChEBI ID":"","CompositeSpectrum":"(303.1257, 14964.502)(304.12854, 2501.9548)(305.1278, 1029.1053)","Frequency":"36","Mass":"304.1332","Compound Name":"Angustibalin","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Evodiamine","retention index":"2.1352677","quantified m/z":"","PubChem ID":"","KEGG ID":"C09187","Alignment Value":"","Annotations":"Evodiamine [ C19 H17 N3 O, mfg=46.18, db=46.19, overall=46.19, CAS ID=518-17-2, KEGG ID=C09187, METLIN ID=67499 ]","CAS Number":"518-17-2","ChEBI ID":"","CompositeSpectrum":"(302.12924, 4616.3936)","Frequency":"17","Mass":"303.1365","Compound Name":"Evodiamine","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"348.1397@2.1434562","retention index":"2.1434562","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(347.13315, 2194.949)(348.13547, 664.25336)(349.1367, 327.06)","Frequency":"11","Mass":"348.1397","Compound Name":"348.1397@2.1434562","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"164.0682@2.1466753","retention index":"2.1466753","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(199.03802, 35630.664)(200.04242, 3284.28)(201.03674, 12460.239)(163.06108, 2738.4412)(164.0687, 861.46)(145.0506, 1028.31)","Frequency":"23","Mass":"164.0682","Compound Name":"164.0682@2.1466753","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Sedoheptulose","retention index":"2.145603","quantified m/z":"","PubChem ID":"","KEGG ID":"C02076","Alignment Value":"","Annotations":"Sedoheptulose [ C7 H14 O7, mfg=90.39, db=90.39, overall=90.39, CAS ID=3019-74-7, KEGG ID=C02076, HMP ID=HMDB03219, METLIN ID=3344 ]","CAS Number":"3019-74-7","ChEBI ID":"","CompositeSpectrum":"(455.114, 1081.69)(209.06694, 17885.354)(210.07193, 1847.7023)(211.06906, 840.0901)","Frequency":"32","Mass":"210.0742","Compound Name":"Sedoheptulose","HMP ID":"HMDB03219","Ionization mode":"-","LMP ID":""},{"Metabolite":"C11 H18 O5 S","retention index":"2.1366856","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C11 H18 O5 S, mfg=89.14, overall=89.14 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(261.07895, 41876.395)(262.08313, 4904.739)(263.084, 2140.2163)","Frequency":"27","Mass":"262.0862","Compound Name":"C11 H18 O5 S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"392.1461@2.152607","retention index":"2.152607","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(391.13843, 1662.4)","Frequency":"3","Mass":"392.1461","Compound Name":"392.1461@2.152607","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C20 H38 O5 S3","retention index":"2.1489677","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C20 H38 O5 S3, mfg=81.53, overall=81.53 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(453.1782, 5351.8057)(454.1816, 1362.7898)(455.18982, 1231.3243)","Frequency":"30","Mass":"454.185","Compound Name":"C20 H38 O5 S3","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C22 H26 N4 O S2","retention index":"2.1476586","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C22 H26 N4 O S2, mfg=86.82, overall=86.82 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(425.14682, 5483.921)(426.1506, 1596.1393)(427.1534, 788.23)","Frequency":"29","Mass":"426.154","Compound Name":"C22 H26 N4 O S2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"394.0831@2.1509473","retention index":"2.1509473","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(393.0754, 1579.5057)(394.0811, 785.83)","Frequency":"7","Mass":"394.0831","Compound Name":"394.0831@2.1509473","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"372.0163@2.152436","retention index":"2.152436","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(371.00885, 2515.651)(372.01056, 838.595)","Frequency":"15","Mass":"372.0163","Compound Name":"372.0163@2.152436","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C10 H18 O6 S2","retention index":"2.155749","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C10 H18 O6 S2, mfg=91.16, overall=45.58 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(297.04596, 7369.371)(298.0495, 1115.9099)(299.04587, 817.1883)","Frequency":"33","Mass":"298.0531","Compound Name":"C10 H18 O6 S2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"2-Oxo-7-methylthioheptanoic acid","retention index":"2.1542516","quantified m/z":"","PubChem ID":"","KEGG ID":"C17220","Alignment Value":"","Annotations":"2-Oxo-7-methylthioheptanoic acid [ C8 H14 O3 S, mfg=80.70, db=67.31, overall=74.01, CAS ID=, KEGG ID=C17220, METLIN ID=64499 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(379.1227, 14863.664)(380.1263, 2440.9832)(381.12842, 1166.1287)(225.03458, 7183.6343)(226.03778, 1286.3436)(227.03111, 2927.6697)(189.05882, 4391.4375)","Frequency":"23","Mass":"190.0651","Compound Name":"2-Oxo-7-methylthioheptanoic acid","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"306.094@2.1491153","retention index":"2.1491153","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(305.0866, 5120.814)(306.0895, 1378.93)","Frequency":"10","Mass":"306.094","Compound Name":"306.094@2.1491153","HMP ID":"","Ionization 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mfg=94.90, overall=94.90 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(399.0843, 1383.74)(199.03792, 47714.617)(200.04231, 4229.4473)(201.03627, 17184.586)(202.0393, 2275.55)","Frequency":"31","Mass":"200.0451","Compound Name":"C6 H13 Cl O5","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C13 H9 Cl N4 O S","retention index":"2.1574233","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C13 H9 Cl N4 O S, mfg=69.53, overall=69.53 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(303.01163, 9638.099)(304.00912, 3172.7366)(305.00885, 4822.033)(306.00903, 517.065)","Frequency":"32","Mass":"304.019","Compound Name":"C13 H9 Cl N4 O S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"508.1773@2.157158","retention index":"2.157158","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(543.14685, 2689.1152)(544.1487, 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ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C39 H44 N O8","retention index":"2.7608855","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C39 H44 N O8, mfg=94.17, overall=94.17 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(653.3004, 6277.8657)(654.3039, 2472.5334)(655.3068, 843.809)","Frequency":"34","Mass":"654.3074","Compound Name":"C39 H44 N O8","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"428.0699@2.8380432","retention index":"2.8380432","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(427.06235, 3554.142)(428.06976, 829.555)","Frequency":"5","Mass":"428.0699","Compound Name":"428.0699@2.8380432","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"369.1161@2.802619","retention index":"2.802619","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(404.0848, 666.36)(368.10892, 22746.691)(369.11374, 5075.285)(370.12054, 986.05)","Frequency":"5","Mass":"369.1161","Compound Name":"369.1161@2.802619","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"91.0353@2.8013773","retention index":"2.8013773","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(90.02791, 10848.618)(91.029144, 2421.33)(72.0169, 1025.93)","Frequency":"4","Mass":"91.0353","Compound Name":"91.0353@2.8013773","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"180.0635@2.7879503","retention index":"2.7879503","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(359.12466, 2620.2732)(360.12836, 781.89)(179.05621, 23470.63)(180.05966, 2268.6611)(181.0533, 1232.2)","Frequency":"11","Mass":"180.0635","Compound Name":"180.0635@2.7879503","HMP 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817.49)","Frequency":"11","Mass":"271.0987","Compound Name":"271.0987@2.8373191","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"425.074@2.7817922","retention index":"2.7817922","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(424.06656, 2299.4)","Frequency":"4","Mass":"425.074","Compound Name":"425.074@2.7817922","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"758.2087@2.8255255","retention index":"2.8255255","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(793.1761, 881.85)(757.2003, 2142.7886)(758.20355, 887.2266)","Frequency":"13","Mass":"758.2087","Compound Name":"758.2087@2.8255255","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"342.9021@2.8075478","retention index":"2.8075478","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(341.89532, 3740.4648)(342.9082, 937.1388)(343.8921, 1478.0801)","Frequency":"9","Mass":"342.9021","Compound Name":"342.9021@2.8075478","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"404.0891@2.8051636","retention index":"2.8051636","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(403.08197, 3161.9348)(404.08432, 877.67)(405.08035, 1242.225)","Frequency":"8","Mass":"404.0891","Compound Name":"404.0891@2.8051636","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C15 H6 N O S2","retention index":"2.835141","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C15 H6 N O S2, mfg=87.34, overall=87.34 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(278.98145, 11784.777)(279.9831, 2473.8916)(280.98358, 1205.365)","Frequency":"15","Mass":"279.9886","Compound 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overall=98.24, CAS ID=1115-65-7, KEGG ID=C00606, METLIN ID=63435 ]","CAS Number":"1115-65-7","ChEBI ID":"","CompositeSpectrum":"(152.00243, 44377.46)(153.00607, 1950.6208)(154.00099, 2178.929)","Frequency":"35","Mass":"153.0095","Compound Name":"3-Sulfino-L-alanine","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"72.0212@2.8040955","retention index":"2.8040955","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(143.03494, 3980.8398)(144.04063, 757.71)(71.01393, 13068.494)(72.01729, 957.0712)","Frequency":"8","Mass":"72.0212","Compound Name":"72.0212@2.8040955","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C18 H34 N3 O14 S","retention index":"2.80948","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C18 H34 N3 O14 S, mfg=94.14, overall=94.14 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(547.1687, 15574.205)(548.172, 3398.4346)(549.1738, 1623.0481)","Frequency":"18","Mass":"548.1762","Compound Name":"C18 H34 N3 O14 S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"394.1094@2.855211","retention index":"2.855211","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(429.07956, 1435.4701)(430.082, 635.14)(393.10187, 2948.5146)(394.10574, 1148.7075)","Frequency":"11","Mass":"394.1094","Compound Name":"394.1094@2.855211","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"169.9615@2.87996","retention index":"2.87996","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(168.95404, 1498.3201)","Frequency":"2","Mass":"169.9615","Compound Name":"169.9615@2.87996","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C16 H5 N S2","retention index":"2.8272088","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C16 H5 N S2, mfg=47.62, overall=47.62 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(309.95572, 1146.26)(273.97888, 3186.889)(274.9814, 1080.97)","Frequency":"9","Mass":"274.9863","Compound Name":"C16 H5 N S2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"136.0387@2.838442","retention index":"2.838442","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(135.0314, 37780.08)(136.03621, 2513.35)(137.0347, 945.335)(117.0199, 936.98)","Frequency":"18","Mass":"136.0387","Compound Name":"136.0387@2.838442","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"272.0999@2.8011959","retention index":"2.8011959","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(271.09268, 4883.4937)","Frequency":"3","Mass":"272.0999","Compound Name":"272.0999@2.8011959","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"564.1483@2.8234446","retention index":"2.8234446","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(563.1406, 2688.5024)(564.1448, 1075.975)","Frequency":"4","Mass":"564.1483","Compound Name":"564.1483@2.8234446","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Acetoacetic acid","retention index":"2.8895628","quantified m/z":"","PubChem ID":"","KEGG ID":"C00164","Alignment Value":"","Annotations":"Acetoacetic acid [ C4 H6 O3, mfg=80.25, db=80.25, overall=80.25, CAS ID=541-50-4, Lipid ID=LMFA01060003, KEGG ID=C00164, HMP ID=HMDB00060, METLIN ID=276 ]","CAS Number":"541-50-4","ChEBI ID":"","CompositeSpectrum":"(101.02458, 8329.565)(102.02772, 760.65576)(83.013855, 1272.4299)","Frequency":"15","Mass":"102.0321","Compound Name":"Acetoacetic acid","HMP ID":"HMDB00060","Ionization mode":"-","LMP ID":"LMFA01060003"},{"Metabolite":"272.1@2.9064434","retention index":"2.9064434","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(271.09274, 5607.303)(272.09595, 674.73334)","Frequency":"3","Mass":"272.1","Compound Name":"272.1@2.9064434","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"260.0473@2.791638","retention index":"2.791638","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(259.04007, 6581.438)(260.0425, 1363.2076)(261.038, 2629.7742)(241.0303, 5660.69)(242.0435, 1596.62)(243.0274, 2440.45)","Frequency":"9","Mass":"260.0473","Compound Name":"260.0473@2.791638","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Faropenem","retention index":"2.9003725","quantified m/z":"","PubChem ID":"","KEGG ID":"C13310","Alignment Value":"","Annotations":"Faropenem [ C12 H15 N O5 S, mfg=98.97, db=98.96, overall=98.97, CAS ID=122547-49-3, KEGG ID=C13310, METLIN ID=69558 ]","CAS Number":"122547-49-3","ChEBI ID":"","CompositeSpectrum":"(284.05988, 17355.736)(285.06305, 2657.6665)(286.05936, 1300.879)","Frequency":"31","Mass":"285.067","Compound Name":"Faropenem","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"614.1206@2.8887072","retention index":"2.8887072","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(613.1137, 1731.0934)(614.114, 894.56665)(615.1121, 732.39996)","Frequency":"9","Mass":"614.1206","Compound Name":"614.1206@2.8887072","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"180.0635@2.9026973","retention index":"2.9026973","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(395.0956, 790.96)(359.12006, 1892.4359)(215.0333, 479249.62)(216.0363, 35559.78)(217.0306, 164975.73)(218.0338, 8076.28)(179.05626, 41042.637)(180.05986, 3244.1123)(181.05739, 1267.0985)(161.04575, 5377.2354)(162.0503, 529.26)","Frequency":"10","Mass":"180.0635","Compound Name":"180.0635@2.9026973","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"280.9903@2.9158638","retention index":"2.9158638","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(279.98297, 2961.7698)(280.9837, 1058.67)","Frequency":"7","Mass":"280.9903","Compound Name":"280.9903@2.9158638","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"72.0212@2.9318116","retention index":"2.9318116","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(143.03513, 5212.517)(144.03857, 778.83496)(71.0139, 16455.957)(72.01736, 1035.1)","Frequency":"8","Mass":"72.0212","Compound Name":"72.0212@2.9318116","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"153.0096@2.9152575","retention index":"2.9152575","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(152.0027, 2179.45)","Frequency":"2","Mass":"153.0096","Compound Name":"153.0096@2.9152575","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C18 H34 N3 O14 S - 2.9266148","retention index":"2.9266148","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C18 H34 N3 O14 S, mfg=94.76, overall=94.76 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(547.1686, 27455.715)(548.172, 6004.838)(549.17365, 1738.0608)(550.1762, 247.35)","Frequency":"34","Mass":"548.176","Compound Name":"C18 H34 N3 O14 S - 2.9266148","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C30 H25 N7 O2 S","retention index":"2.9169073","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C30 H25 N7 O2 S, mfg=47.62, overall=47.62 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(546.17175, 7588.057)","Frequency":"18","Mass":"547.1794","Compound Name":"C30 H25 N7 O2 S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"5-Acetylamino-6-formylamino-3-methyluracil","retention index":"2.9027047","quantified m/z":"","PubChem ID":"","KEGG ID":"C16365","Alignment Value":"","Annotations":"5-Acetylamino-6-formylamino-3-methyluracil [ C8 H10 N4 O4, mfg=89.99, db=90.00, overall=89.99, KEGG ID=C16365, HMP ID=HMDB11105, METLIN ID=61973 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(261.038, 2259.88)(225.06187, 14420.808)(226.06555, 1485.6865)(227.06647, 669.3566)","Frequency":"21","Mass":"226.0694","Compound Name":"5-Acetylamino-6-formylamino-3-methyluracil","HMP ID":"HMDB11105","Ionization mode":"-","LMP ID":""},{"Metabolite":"Sulfolithocholylglycine","retention index":"2.9382262","quantified m/z":"","PubChem ID":"","KEGG ID":"C11301","Alignment Value":"","Annotations":"Sulfolithocholylglycine [ C26 H43 N O7 S, mfg=96.62, db=96.62, overall=96.62, CAS ID=15324-64-8, KEGG ID=C11301, HMP ID=HMDB02639, METLIN ID=6725 ]","CAS Number":"15324-64-8","ChEBI ID":"","CompositeSpectrum":"(512.2683, 38672.41)(513.2716, 12366.007)(514.2712, 4567.062)(515.27185, 2109.237)(516.2724, 228.79)","Frequency":"29","Mass":"513.2755","Compound Name":"Sulfolithocholylglycine","HMP ID":"HMDB02639","Ionization mode":"-","LMP ID":""},{"Metabolite":"543.9867@2.914882","retention index":"2.914882","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(542.9783, 1230.8201)","Frequency":"6","Mass":"543.9867","Compound Name":"543.9867@2.914882","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C21 H19 Cl N4 S2","retention index":"2.940061","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C21 H19 Cl N4 S2, mfg=85.65, overall=42.82 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(425.0638, 8638.788)(426.06638, 2381.288)(427.06305, 3419.202)(428.0745, 969.62)(429.0791, 1160.01)","Frequency":"17","Mass":"426.071","Compound Name":"C21 H19 Cl N4 S2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Tuberonic acid glucoside","retention index":"2.9704542","quantified m/z":"","PubChem ID":"","KEGG ID":"C08558","Alignment Value":"","Annotations":"Tuberonic acid glucoside [ C18 H28 O9, mfg=62.77, db=62.77, overall=62.77, Lipid ID=LMFA13010032, KEGG ID=C08558, METLIN ID=46606 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(423.14282, 898.69495)(387.16586, 5939.7065)(388.1639, 1942.445)(389.17407, 831.03)","Frequency":"13","Mass":"388.173","Compound Name":"Tuberonic acid glucoside","HMP ID":"","Ionization mode":"-","LMP ID":"LMFA13010032"},{"Metabolite":"232.0864@2.967","retention index":"2.967","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment 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735.4267)(343.89145, 1522.275)(305.9183, 3297.0864)","Frequency":"8","Mass":"306.9255","Compound Name":"306.9255@2.9704747","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"373.0651@3.112197","retention index":"3.112197","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(372.05994, 12420.045)","Frequency":"4","Mass":"373.0651","Compound Name":"373.0651@3.112197","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"400.0645@3.0331368","retention index":"3.0331368","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(399.05804, 1098.165)","Frequency":"2","Mass":"400.0645","Compound Name":"400.0645@3.0331368","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"382.0557@3.0668561","retention index":"3.0668561","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment 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1065.225)","Frequency":"8","Mass":"516.1018","Compound Name":"516.1018@3.0264866","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"456.1299@3.0852036","retention index":"3.0852036","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(455.12228, 5243.2246)(456.13864, 2325.17)","Frequency":"11","Mass":"456.1299","Compound Name":"456.1299@3.0852036","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"385.9963@3.0967014","retention index":"3.0967014","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(384.98865, 1357.9366)","Frequency":"3","Mass":"385.9963","Compound Name":"385.9963@3.0967014","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"326.039@3.0940046","retention index":"3.0940046","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS 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993.48663)","Frequency":"3","Mass":"294.0781","Compound Name":"294.0781@3.1164465","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"268.0809@3.0909653","retention index":"3.0909653","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(571.1303, 4976.8433)(572.1332, 1666.0818)(573.12756, 2583.4102)(574.1301, 798.12506)(535.15344, 9659.292)(536.1565, 3316.3323)(537.15894, 1011.75323)(303.05035, 19244.127)(304.05365, 2538.7588)(305.04797, 6652.697)(306.05115, 935.5523)(267.07367, 192799.16)(268.0766, 24735.785)(269.0852, 15301.36)","Frequency":"22","Mass":"268.0809","Compound Name":"268.0809@3.0909653","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"366.0982@3.093709","retention index":"3.093709","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(365.09085, 8655.207)(366.0957, 1727.6099)","Frequency":"13","Mass":"366.0982","Compound Name":"366.0982@3.093709","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"136.0386@3.0914402","retention index":"3.0914402","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(135.03137, 10718.775)(136.03818, 863.6077)(137.0343, 911.20996)","Frequency":"16","Mass":"136.0386","Compound Name":"136.0386@3.0914402","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"594.2714@3.092777","retention index":"3.092777","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(593.26434, 2763.5193)(594.26733, 1159.0756)(595.2502, 926.51)","Frequency":"12","Mass":"594.2714","Compound Name":"594.2714@3.092777","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"322.0883@3.0473835","retention index":"3.0473835","quantified m/z":"","PubChem 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2424.2722)(234.0799, 764.32996)","Frequency":"21","Mass":"234.0853","Compound Name":"Glu Ser","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Thr Gly Thr","retention index":"3.1588783","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"Thr Gly Thr [ C10 H19 N3 O6, mfg=37.65, db=48.51, overall=43.08, METLIN ID=18868 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(312.09497, 5523.1323)(313.0978, 1182.555)","Frequency":"8","Mass":"313.1024","Compound Name":"Thr Gly Thr","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"357.1282@3.1617405","retention index":"3.1617405","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(356.1206, 3141.148)(357.1188, 982.00665)","Frequency":"5","Mass":"357.1282","Compound Name":"357.1282@3.1617405","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"159.0896@3.1709409","retention 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ID":"","CompositeSpectrum":"(432.0255, 1299.81)","Frequency":"1","Mass":"433.0328","Compound Name":"433.0328@3.204","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"306.0561@3.152016","retention index":"3.152016","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(305.0521, 2933.3062)(306.0508, 960.65)","Frequency":"5","Mass":"306.0561","Compound Name":"306.0561@3.152016","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"N-Acetyl-D-tryptophan","retention index":"3.2113614","quantified m/z":"","PubChem ID":"","KEGG ID":"C03137","Alignment Value":"","Annotations":"N-Acetyl-D-tryptophan [ C13 H14 N2 O3, mfg=92.29, db=92.29, overall=92.29, CAS ID=2280-01-5, KEGG ID=C03137, METLIN ID=65911 ]","CAS Number":"1/5/2280","ChEBI ID":"","CompositeSpectrum":"(245.09323, 13138.544)(246.09647, 2287.497)(247.0996, 870.29004)","Frequency":"28","Mass":"246.1005","Compound Name":"N-Acetyl-D-tryptophan","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Isovalerylsarcosine","retention index":"3.2197332","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"Isovalerylsarcosine [ C8 H15 N O3, mfg=94.30, db=94.30, overall=94.30, CAS ID=88127-29-1, HMP ID=HMDB02087, METLIN ID=6480 ]","CAS Number":"88127-29-1","ChEBI ID":"","CompositeSpectrum":"(345.2022, 2363.2)(172.09792, 26410.885)(173.10088, 2820.0684)(174.10307, 1317.5767)","Frequency":"37","Mass":"173.1052","Compound Name":"Isovalerylsarcosine","HMP ID":"HMDB02087","Ionization mode":"-","LMP ID":""},{"Metabolite":"5,6-Dihydroxy-3-methyl-2-oxo-1,2,5,6-tetrahydroquinoline","retention index":"3.3263607","quantified m/z":"","PubChem ID":"","KEGG ID":"C06726","Alignment Value":"","Annotations":"5,6-Dihydroxy-3-methyl-2-oxo-1,2,5,6-tetrahydroquinoline [ C10 H11 N O3, mfg=84.16, db=84.16, overall=84.16, KEGG ID=C06726, METLIN ID=66506 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(385.13922, 1012.8225)(228.044, 855.45)(192.06659, 14949.959)(193.0701, 2065.2732)(194.07465, 1174.575)","Frequency":"33","Mass":"193.0739","Compound Name":"5,6-Dihydroxy-3-methyl-2-oxo-1,2,5,6-tetrahydroquinoline","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"D-Sorbitol","retention index":"3.36174","quantified m/z":"","PubChem ID":"","KEGG ID":"C00794","Alignment Value":"","Annotations":"D-Sorbitol [ C6 H14 O6, mfg=98.34, db=98.34, overall=98.34, CAS ID=50-70-4, KEGG ID=C00794, HMP ID=HMDB00247, METLIN ID=143 ]","CAS Number":"50-70-4","ChEBI ID":"","CompositeSpectrum":"(217.0489, 6443.236)(218.05244, 870.3141)(219.04604, 2760.5957)(181.0718, 17047.068)(182.07542, 1239.9446)(183.0753, 573.61)","Frequency":"24","Mass":"182.0791","Compound Name":"D-Sorbitol","HMP ID":"HMDB00247","Ionization mode":"-","LMP ID":""},{"Metabolite":"277.0012@3.393","retention index":"3.393","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(275.9939, 1268.21)","Frequency":"1","Mass":"277.0012","Compound Name":"277.0012@3.393","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"297.1074@3.4994361","retention index":"3.4994361","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(332.0762, 726.32)(296.10007, 1607.2369)","Frequency":"10","Mass":"297.1074","Compound Name":"297.1074@3.4994361","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"182.0792@3.4236317","retention index":"3.4236317","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(217.0489, 11853.5)(218.0518, 1084.86)(219.0462, 4299.41)(181.07184, 17266.09)(182.0753, 1644.6699)(183.0763, 577.47)","Frequency":"2","Mass":"182.0792","Compound Name":"182.0792@3.4236317","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"207.0794@3.426","retention index":"3.426","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(206.0721, 1410.8)","Frequency":"1","Mass":"207.0794","Compound Name":"207.0794@3.426","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C11 H20 O6 S","retention index":"3.36144","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C11 H20 O6 S, mfg=88.68, overall=88.68 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(279.08942, 10516.499)(280.0931, 1357.2443)(281.0953, 708.92)","Frequency":"29","Mass":"280.0968","Compound Name":"C11 H20 O6 S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"2-Methylbutyrylglycine - 3.444688","retention index":"3.444688","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"2-Methylbutyrylglycine [ C7 H13 N O3, mfg=80.28, db=80.26, overall=80.27, CAS ID=52320-67-9, HMP ID=HMDB00339, METLIN ID=5328 ]","CAS Number":"52320-67-9","ChEBI ID":"","CompositeSpectrum":"(158.08237, 10599.223)(159.08554, 1396.4786)","Frequency":"32","Mass":"159.0896","Compound Name":"2-Methylbutyrylglycine - 3.444688","HMP ID":"HMDB00339","Ionization mode":"-","LMP ID":""},{"Metabolite":"208.0749@3.473","retention index":"3.473","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(207.0676, 1889.59)","Frequency":"1","Mass":"208.0749","Compound Name":"208.0749@3.473","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"L-Glutamic acid n-butyl ester","retention index":"3.4723406","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"L-Glutamic acid n-butyl ester [ C9 H17 N O4, mfg=62.75, db=62.74, overall=62.75, CAS ID=152726-66-4, METLIN ID=3544 ]","CAS Number":"152726-66-4","ChEBI ID":"","CompositeSpectrum":"(202.10857, 3814.1267)(203.1117, 972.7583)","Frequency":"16","Mass":"203.1157","Compound Name":"L-Glutamic acid n-butyl ester","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Homocysteinesulfinic acid","retention index":"3.4792216","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"Homocysteinesulfinic acid [ C4 H9 N O4 S, mfg=95.59, db=95.59, overall=95.59, CAS ID=31523-80-5, HMP ID=HMDB06462, METLIN ID=58413 ]","CAS Number":"31523-80-5","ChEBI ID":"","CompositeSpectrum":"(166.01788, 27703.715)(167.02145, 1797.5343)(168.01866, 1488.2877)","Frequency":"37","Mass":"167.025","Compound Name":"Homocysteinesulfinic acid","HMP ID":"HMDB06462","Ionization mode":"-","LMP ID":""},{"Metabolite":"S-(Carboxymethyl)-L-cysteine","retention index":"3.4960835","quantified m/z":"","PubChem ID":"","KEGG ID":"C03727","Alignment Value":"","Annotations":"S-(Carboxymethyl)-L-cysteine [ C5 H9 N O4 S, mfg=91.61, db=91.62, overall=91.61, CAS ID=638-23-3, KEGG ID=C03727, METLIN ID=1525 ]","CAS Number":"638-23-3","ChEBI ID":"","CompositeSpectrum":"(178.01796, 30402.95)(179.02286, 2243.4978)(180.01894, 1677.3235)","Frequency":"37","Mass":"179.0252","Compound Name":"S-(Carboxymethyl)-L-cysteine","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"319.9529@3.4955957","retention index":"3.4955957","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(318.9457, 3366.1545)(319.94733, 1284.2089)(320.95087, 890.1225)","Frequency":"22","Mass":"319.9529","Compound Name":"319.9529@3.4955957","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"171.0895@3.5196793","retention index":"3.5196793","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(170.08223, 3273.7024)(171.0854, 1343.49)","Frequency":"4","Mass":"171.0895","Compound Name":"171.0895@3.5196793","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"257.067@3.507203","retention index":"3.507203","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(256.05957, 3502.4268)(257.06226, 860.735)(258.05725, 1929.125)","Frequency":"9","Mass":"257.067","Compound Name":"257.067@3.507203","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Arg Pro Thr","retention index":"3.5339143","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"Arg Pro Thr [ C15 H28 N6 O5, mfg=78.47, db=78.50, overall=78.49, METLIN ID=17797 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(407.184, 1572.9867)(371.20706, 15614.25)(372.21054, 3432.641)(373.21317, 1140.0043)","Frequency":"31","Mass":"372.2144","Compound Name":"Arg Pro Thr","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"1009.0174@3.5167007","retention index":"3.5167007","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1008.0099, 4023.625)(1009.01306, 1143.2407)(1010.0262, 489.07)","Frequency":"13","Mass":"1009.0174","Compound Name":"1009.0174@3.5167007","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"N-Acetyl-L-phenylalanine","retention index":"3.5382733","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"N-Acetyl-L-phenylalanine [ C11 H13 N O3, mfg=85.11, db=85.11, overall=85.11, CAS ID=2018-61-3, HMP ID=HMDB00512, METLIN ID=34536 ]","CAS Number":"2018-61-3","ChEBI ID":"","CompositeSpectrum":"(206.08229, 10207.096)(207.08691, 1580.2115)(208.0913, 617.31)","Frequency":"34","Mass":"207.0896","Compound Name":"N-Acetyl-L-phenylalanine","HMP ID":"HMDB00512","Ionization mode":"-","LMP ID":""},{"Metabolite":"232.0849@3.59616","retention index":"3.59616","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(231.07777, 3276.0454)(232.08032, 911.91504)","Frequency":"11","Mass":"232.0849","Compound Name":"232.0849@3.59616","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Taurochenodeoxycholic acid","retention index":"3.5944006","quantified m/z":"","PubChem ID":"","KEGG ID":"C05465","Alignment Value":"","Annotations":"Taurochenodeoxycholic acid [ C26 H45 N O6 S, mfg=91.37, db=91.27, overall=91.32, Lipid ID=LMST05040005, KEGG ID=C05465, METLIN ID=57991 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(498.28888, 6426.3276)(499.29208, 2059.5012)(500.29196, 1031.1228)","Frequency":"22","Mass":"499.2963","Compound Name":"Taurochenodeoxycholic acid","HMP ID":"","Ionization mode":"-","LMP ID":"LMST05040005"},{"Metabolite":"316.8573@3.6941497","retention index":"3.6941497","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(315.84894, 2363.4556)","Frequency":"7","Mass":"316.8573","Compound Name":"316.8573@3.6941497","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"320.8528@3.6860406","retention index":"3.6860406","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(319.84558, 1108.6466)","Frequency":"3","Mass":"320.8528","Compound Name":"320.8528@3.6860406","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C19 H3 O S2","retention index":"3.6881192","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C19 H3 O S2, mfg=45.12, overall=45.12 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(309.95343, 2138.8352)(310.95514, 750.06665)","Frequency":"19","Mass":"310.9608","Compound Name":"C19 H3 O S2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C18 H O S2","retention index":"3.686301","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C18 H O S2, mfg=81.73, overall=81.73 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(295.93774, 6035.7285)(296.93994, 1323.3368)(297.94003, 805.84906)","Frequency":"36","Mass":"296.9451","Compound Name":"C18 H O S2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Orotic acid","retention index":"3.6877422","quantified m/z":"","PubChem ID":"","KEGG ID":"C00295","Alignment Value":"","Annotations":"Orotic acid [ C5 H4 N2 O4, mfg=59.57, db=59.57, overall=59.57, CAS ID=65-86-1, KEGG ID=C00295, HMP ID=HMDB00226, METLIN ID=318 ]","CAS Number":"65-86-1","ChEBI ID":"","CompositeSpectrum":"(155.00995, 4272.7983)(156.0147, 728.9775)","Frequency":"25","Mass":"156.0173","Compound Name":"Orotic acid","HMP ID":"HMDB00226","Ionization mode":"-","LMP ID":""},{"Metabolite":"318.8551@3.6898968","retention index":"3.6898968","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(317.84793, 2663.4512)","Frequency":"9","Mass":"318.8551","Compound Name":"318.8551@3.6898968","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Uracil - 3.6865609","retention index":"3.6865609","quantified m/z":"","PubChem ID":"","KEGG ID":"C00106","Alignment Value":"","Annotations":"Uracil [ C4 H4 N2 O2, mfg=89.52, db=89.52, overall=89.52, CAS ID=66-22-8, KEGG ID=C00106, HMP ID=HMDB00300, METLIN ID=258 ]","CAS Number":"66-22-8","ChEBI ID":"","CompositeSpectrum":"(111.01995, 9970.442)(112.02432, 892.30273)(113.0239, 123.0)","Frequency":"35","Mass":"112.0274","Compound Name":"Uracil - 3.6865609","HMP ID":"HMDB00300","Ionization mode":"-","LMP ID":""},{"Metabolite":"Taurochenodeoxycholic acid - 3.6667702","retention index":"3.6667702","quantified m/z":"","PubChem ID":"","KEGG ID":"C05465","Alignment Value":"","Annotations":"Taurochenodeoxycholic acid [ C26 H45 N O6 S, mfg=93.19, db=93.17, overall=93.18, Lipid ID=LMST05040005, KEGG ID=C05465, METLIN ID=57991 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(997.58374, 1873.7426)(998.5871, 1471.19)(999.5899, 731.645)(498.28894, 27877.727)(499.29208, 9656.748)(500.29184, 4200.22)(501.29187, 1453.08)","Frequency":"22","Mass":"499.2961","Compound Name":"Taurochenodeoxycholic acid - 3.6667702","HMP ID":"","Ionization mode":"-","LMP ID":"LMST05040005"},{"Metabolite":"157.0739@3.69087","retention index":"3.69087","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(156.06642, 3408.965)(157.06961, 689.07)","Frequency":"11","Mass":"157.0739","Compound Name":"157.0739@3.69087","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Oleandolide","retention index":"3.764336","quantified m/z":"","PubChem ID":"","KEGG ID":"C11990","Alignment Value":"","Annotations":"Oleandolide [ C20 H34 O7, mfg=96.82, db=96.82, overall=96.82, Lipid ID=LMPK04000031, KEGG ID=C11990, METLIN ID=40995 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(771.4528, 1456.2433)(772.4566, 1056.825)(773.4603, 524.91)(421.19986, 2130.3198)(422.20285, 892.26)(423.19675, 1025.97)(385.22275, 28908.576)(386.22617, 6730.1177)(387.22876, 2027.1971)(388.2318, 182.41)","Frequency":"36","Mass":"386.23","Compound Name":"Oleandolide","HMP ID":"","Ionization mode":"-","LMP ID":"LMPK04000031"},{"Metabolite":"Uric acid","retention index":"3.790449","quantified m/z":"","PubChem ID":"","KEGG ID":"C00366","Alignment Value":"","Annotations":"Uric acid [ C5 H4 N4 O3, mfg=49.02, db=49.03, overall=49.02, CAS ID=69-93-2, KEGG ID=C00366, HMP ID=HMDB00289, METLIN ID=88 ]","CAS Number":"69-93-2","ChEBI ID":"","CompositeSpectrum":"(167.0212, 4249.6323)(168.02878, 842.536)","Frequency":"12","Mass":"168.0286","Compound Name":"Uric acid","HMP ID":"HMDB00289","Ionization mode":"-","LMP ID":""},{"Metabolite":"Ramipril","retention index":"3.80262","quantified m/z":"","PubChem ID":"","KEGG ID":"C07232","Alignment Value":"","Annotations":"Ramipril [ C23 H32 N2 O5, mfg=67.08, db=66.84, overall=66.96, CAS ID=87333-19-5, KEGG ID=C07232, METLIN ID=2243 ]","CAS Number":"87333-19-5","ChEBI ID":"","CompositeSpectrum":"(415.22507, 2304.6638)(416.22836, 829.23663)","Frequency":"16","Mass":"416.2322","Compound Name":"Ramipril","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"386.23@3.7897432","retention index":"3.7897432","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(421.1991, 2005.04)(385.22253, 36256.15)(386.2261, 15921.5)(387.2292, 2558.98)","Frequency":"2","Mass":"386.23","Compound Name":"386.23@3.7897432","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C22 H36 N2 S2","retention index":"3.8158007","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C22 H36 N2 S2, mfg=81.17, overall=40.58 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(391.22507, 5292.2124)(392.2284, 1531.8105)(393.2316, 862.72)","Frequency":"29","Mass":"392.2325","Compound Name":"C22 H36 N2 S2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"135.0542@3.8352113","retention index":"3.8352113","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(134.04729, 2764.55)","Frequency":"10","Mass":"135.0542","Compound Name":"135.0542@3.8352113","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"313.062@3.8409092","retention index":"3.8409092","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(312.05453, 3101.0657)(313.05847, 821.0499)","Frequency":"12","Mass":"313.062","Compound Name":"313.062@3.8409092","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Taurohyocholic acid","retention index":"3.9026082","quantified m/z":"","PubChem ID":"","KEGG ID":"C15516","Alignment Value":"","Annotations":"Taurohyocholic acid [ C26 H45 N O7 S, mfg=86.89, db=86.89, overall=86.89, Lipid ID=LMST05040010, KEGG ID=C15516, METLIN ID=57996 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1029.5748, 116015.695)(1030.578, 69403.75)(1031.5782, 31677.805)(1032.5787, 10922.257)(1033.5796, 3800.5742)(1034.581, 1188.265)(514.2837, 161823.45)(515.2871, 47915.5)(516.2867, 21526.541)(517.2873, 15984.359)(518.2885, 2811.5898)(519.2918, 601.2)","Frequency":"36","Mass":"515.2912","Compound Name":"Taurohyocholic acid","HMP ID":"","Ionization mode":"-","LMP ID":"LMST05040010"},{"Metabolite":"573.2495@3.9257197","retention index":"3.9257197","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(572.24146, 9713.919)(573.2447, 3582.9172)(574.2402, 4558.464)(575.2449, 1402.3401)(576.2432, 263.33)","Frequency":"9","Mass":"573.2495","Compound Name":"573.2495@3.9257197","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"600.2688@3.9059882","retention index":"3.9059882","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(599.26135, 6385.2314)(600.2646, 2193.09)(601.26465, 893.89996)","Frequency":"8","Mass":"600.2688","Compound Name":"600.2688@3.9059882","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"575.2468@3.91","retention index":"3.91","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(574.2395, 1304.78)","Frequency":"1","Mass":"575.2468","Compound Name":"575.2468@3.91","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"N-Acetyl-DL-methionine","retention index":"3.916011","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"N-Acetyl-DL-methionine [ C7 H13 N O3 S, mfg=83.69, db=83.68, overall=83.68, CAS ID=1115-47-5, HMP ID=HMDB11745, METLIN ID=62466 ]","CAS Number":"1115-47-5","ChEBI ID":"","CompositeSpectrum":"(190.05447, 6432.406)(191.05727, 968.726)(192.05196, 856.00995)","Frequency":"23","Mass":"191.0617","Compound Name":"N-Acetyl-DL-methionine","HMP ID":"HMDB11745","Ionization mode":"-","LMP ID":""},{"Metabolite":"774.5391@3.9818015","retention index":"3.9818015","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(773.53253, 1627.3887)(774.5355, 987.6221)","Frequency":"8","Mass":"774.5391","Compound Name":"774.5391@3.9818015","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Taurohyocholic acid - 4.0034986","retention index":"4.0034986","quantified m/z":"","PubChem ID":"","KEGG ID":"C15516","Alignment Value":"","Annotations":"Taurohyocholic acid [ C26 H45 N O7 S, mfg=88.40, db=88.40, overall=88.40, Lipid ID=LMST05040010, KEGG ID=C15516, METLIN ID=57996 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1029.5723, 3775.5833)(1030.5763, 1848.6733)(1031.5748, 1058.4901)(514.28375, 56175.863)(515.2867, 19134.898)(516.28644, 10472.847)(517.2874, 3448.8733)(518.2873, 679.94995)","Frequency":"22","Mass":"515.2906","Compound Name":"Taurohyocholic acid - 4.0034986","HMP ID":"","Ionization mode":"-","LMP ID":"LMST05040010"},{"Metabolite":"Sulfolithocholylglycine - 4.0221667","retention index":"4.0221667","quantified m/z":"","PubChem ID":"","KEGG ID":"C11301","Alignment Value":"","Annotations":"Sulfolithocholylglycine [ C26 H43 N O7 S, mfg=56.81, db=56.81, overall=56.81, CAS ID=15324-64-8, KEGG ID=C11301, HMP ID=HMDB02639, METLIN ID=6725 ]","CAS Number":"15324-64-8","ChEBI ID":"","CompositeSpectrum":"(1025.5432, 7684.9375)(1026.5469, 6269.0767)(1027.5562, 11630.266)(1028.5609, 6596.4053)(1029.5706, 8495.7)(1030.5754, 3259.51)(1031.5778, 1447.25)(512.2682, 58926.043)(513.2713, 18192.516)(514.2826, 18543.27)","Frequency":"18","Mass":"513.2756","Compound Name":"Sulfolithocholylglycine - 4.0221667","HMP ID":"HMDB02639","Ionization mode":"-","LMP ID":""},{"Metabolite":"117.0579@4.038483","retention index":"4.038483","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(116.05054, 2255.8235)","Frequency":"3","Mass":"117.0579","Compound Name":"117.0579@4.038483","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"383.8748@4.044092","retention index":"4.044092","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(382.86765, 3420.561)(383.87036, 876.388)(384.8646, 5045.796)(385.8682, 549.28)(386.8619, 1429.24)","Frequency":"18","Mass":"383.8748","Compound Name":"383.8748@4.044092","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C15 H13 N2 O","retention index":"4.041217","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C15 H13 N2 O, mfg=84.24, overall=84.24 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(236.0947, 7332.2354)(237.09842, 1189.9978)","Frequency":"10","Mass":"237.101","Compound Name":"C15 H13 N2 O","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C7 H13 N O3 S2","retention index":"4.043679","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C7 H13 N O3 S2, mfg=96.42, overall=96.42 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(445.0594, 1734.81)(446.0616, 809.4375)(447.0574, 937.675)(222.02649, 19493.438)(223.02916, 2528.0208)(224.02309, 2443.1426)(225.018, 298.19)","Frequency":"33","Mass":"223.0338","Compound Name":"C7 H13 N O3 S2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Allysine","retention index":"4.075222","quantified m/z":"","PubChem ID":"","KEGG ID":"C01475","Alignment Value":"","Annotations":"Allysine [ C6 H11 N O3, mfg=76.21, db=76.20, overall=76.21, CAS ID=1962-83-0, KEGG ID=C01475, HMP ID=HMDB01263, METLIN ID=6118 ]","CAS Number":"1962-83-0","ChEBI ID":"","CompositeSpectrum":"(144.06654, 6962.451)(145.06958, 949.0082)","Frequency":"25","Mass":"145.0738","Compound Name":"Allysine","HMP ID":"HMDB01263","Ionization mode":"-","LMP ID":""},{"Metabolite":"545.8737@4.0627193","retention index":"4.0627193","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(544.86646, 2737.7449)","Frequency":"2","Mass":"545.8737","Compound Name":"545.8737@4.0627193","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"543.8757@4.0658245","retention index":"4.0658245","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(542.86865, 2279.1702)","Frequency":"4","Mass":"543.8757","Compound Name":"543.8757@4.0658245","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Guanosine","retention index":"4.06969","quantified m/z":"","PubChem ID":"","KEGG ID":"C00387","Alignment Value":"","Annotations":"Guanosine [ C10 H13 N5 O5, mfg=73.38, db=73.32, overall=73.35, CAS ID=118-00-3, KEGG ID=C00387, HMP ID=HMDB00133, METLIN ID=87 ]","CAS Number":"118-00-3","ChEBI ID":"","CompositeSpectrum":"(601.1536, 598.78)(318.06125, 758.995)(282.08435, 5413.758)(283.0872, 1142.5067)","Frequency":"17","Mass":"283.0918","Compound Name":"Guanosine","HMP ID":"HMDB00133","Ionization mode":"-","LMP ID":""},{"Metabolite":"Indole","retention index":"4.094502","quantified m/z":"","PubChem ID":"","KEGG ID":"C00463","Alignment Value":"","Annotations":"Indole [ C8 H7 N, db=62.34, overall=62.34, CAS ID=120-72-9, KEGG ID=C00463, HMP ID=HMDB00738, METLIN ID=286 ]","CAS Number":"120-72-9","ChEBI ID":"","CompositeSpectrum":"(116.05047, 3740.732)(117.05414, 882.2334)","Frequency":"14","Mass":"117.0576","Compound Name":"Indole","HMP ID":"HMDB00738","Ionization mode":"-","LMP ID":""},{"Metabolite":"N-Formylmethionine","retention index":"4.1363745","quantified m/z":"","PubChem ID":"","KEGG ID":"C03145","Alignment Value":"","Annotations":"N-Formylmethionine [ C6 H11 N O3 S, mfg=59.73, db=59.71, overall=59.72, CAS ID=4289-98-9, KEGG ID=C03145, METLIN ID=65914 ]","CAS Number":"4289-98-9","ChEBI ID":"","CompositeSpectrum":"(176.03874, 2800.4841)(177.0424, 613.47)","Frequency":"14","Mass":"177.046","Compound Name":"N-Formylmethionine","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"377.8782@4.17986","retention index":"4.17986","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(376.87122, 2367.155)","Frequency":"4","Mass":"377.8782","Compound Name":"377.8782@4.17986","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Cytidine","retention index":"4.232026","quantified m/z":"","PubChem ID":"","KEGG ID":"C00475","Alignment Value":"","Annotations":"Cytidine [ C9 H13 N3 O5, mfg=84.55, db=84.53, overall=84.54, CAS ID=65-46-3, KEGG ID=C00475, HMP ID=HMDB00089, METLIN ID=3376 ]","CAS Number":"65-46-3","ChEBI ID":"","CompositeSpectrum":"(278.05524, 1806.2637)(242.07823, 10605.328)(243.08162, 1433.8345)","Frequency":"37","Mass":"243.0855","Compound Name":"Cytidine","HMP ID":"HMDB00089","Ionization mode":"-","LMP ID":""},{"Metabolite":"C20 H24 N4 O6 S","retention index":"4.2327285","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C20 H24 N4 O6 S, mfg=93.63, overall=93.63 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(447.13376, 8771.453)(448.13736, 2012.8362)(449.13898, 724.52)","Frequency":"37","Mass":"448.1412","Compound Name":"C20 H24 N4 O6 S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"8-Hydroxy-3,5,7,3'',4'',5''-hexamethoxyflavone","retention index":"4.2811756","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"8-Hydroxy-3,5,7,3'',4'',5''-hexamethoxyflavone [ C21 H22 O9, mfg=90.67, db=90.65, overall=90.66, Lipid ID=LMPK12113280, METLIN ID=51692 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(417.11844, 8327.068)(418.12198, 2174.8633)(419.12418, 878.365)","Frequency":"19","Mass":"418.126","Compound Name":"8-Hydroxy-3,5,7,3'',4'',5''-hexamethoxyflavone","HMP ID":"","Ionization mode":"-","LMP ID":"LMPK12113280"},{"Metabolite":"C26 H20 N5 O3","retention index":"4.308235","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C26 H20 N5 O3, mfg=78.84, overall=78.84 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(449.1493, 5378.971)(450.15292, 1321.5353)","Frequency":"35","Mass":"450.1563","Compound Name":"C26 H20 N5 O3","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"543.8758@4.306965","retention index":"4.306965","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(542.86865, 2254.1667)(543.8705, 546.91)(544.8661, 3021.62)","Frequency":"6","Mass":"543.8758","Compound Name":"543.8758@4.306965","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Taurohyocholic acid - 4.322024","retention index":"4.322024","quantified m/z":"","PubChem ID":"","KEGG ID":"C15516","Alignment Value":"","Annotations":"Taurohyocholic acid [ C26 H45 N O7 S, mfg=90.55, db=90.55, overall=90.55, Lipid ID=LMST05040010, KEGG ID=C15516, METLIN ID=57996 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1029.5743, 8467.073)(1030.5775, 5232.373)(1031.5774, 2522.1501)(1032.5791, 1927.64)(514.28375, 83578.945)(515.2868, 28043.598)(516.28644, 13283.5)(517.2871, 6374.999)(518.288, 1091.195)","Frequency":"32","Mass":"515.2911","Compound Name":"Taurohyocholic acid - 4.322024","HMP ID":"","Ionization mode":"-","LMP ID":"LMST05040010"},{"Metabolite":"627.3041@4.3264976","retention index":"4.3264976","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(626.2969, 5282.955)(627.3003, 2259.5066)(628.29956, 854.758)","Frequency":"8","Mass":"627.3041","Compound Name":"627.3041@4.3264976","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"600.2683@4.3283606","retention index":"4.3283606","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(599.2609, 5097.284)(600.2644, 1946.74)(601.26337, 899.466)","Frequency":"10","Mass":"600.2683","Compound Name":"600.2683@4.3283606","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Creatinine","retention index":"4.383683","quantified m/z":"","PubChem ID":"","KEGG ID":"C00791","Alignment Value":"","Annotations":"Creatinine [ C4 H7 N3 O, mfg=85.40, db=85.40, overall=85.40, CAS ID=60-27-5, KEGG ID=C00791, HMP ID=HMDB00562, METLIN ID=8 ]","CAS Number":"60-27-5","ChEBI ID":"","CompositeSpectrum":"(112.05158, 15754.567)(113.05489, 1109.6428)","Frequency":"35","Mass":"113.0589","Compound Name":"Creatinine","HMP ID":"HMDB00562","Ionization mode":"-","LMP ID":""},{"Metabolite":"284.0898@4.4639153","retention index":"4.4639153","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(283.08234, 6812.7397)(284.0858, 1356.9232)(285.0863, 711.37)","Frequency":"16","Mass":"284.0898","Compound Name":"284.0898@4.4639153","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C26 H20 N5 O3 - 4.496282","retention index":"4.496282","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C26 H20 N5 O3, mfg=78.89, overall=78.89 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(449.1493, 6334.484)(450.15274, 1549.4935)","Frequency":"37","Mass":"450.1566","Compound Name":"C26 H20 N5 O3 - 4.496282","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C17 H Cl3 O3 S5","retention index":"4.6204247","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C17 H Cl3 O3 S5, mfg=47.60, overall=47.60 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(516.7521, 3278.9097)","Frequency":"23","Mass":"517.7594","Compound Name":"C17 H Cl3 O3 S5","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"573.812@4.6197453","retention index":"4.6197453","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(572.805, 1422.3365)","Frequency":"3","Mass":"573.812","Compound Name":"573.812@4.6197453","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"631.7678@4.6076484","retention index":"4.6076484","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(630.76056, 3707.7437)(631.76575, 851.7689)(632.759, 3811.1008)(633.7647, 937.975)(634.75854, 1507.145)(635.763, 175.58)","Frequency":"22","Mass":"631.7678","Compound Name":"631.7678@4.6076484","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"663.7633@4.653169","retention index":"4.653169","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(662.7557, 1563.0771)","Frequency":"14","Mass":"663.7633","Compound Name":"663.7633@4.653169","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"597.7861@4.6555157","retention index":"4.6555157","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(632.7592, 4200.09)(596.77637, 1462.9388)","Frequency":"8","Mass":"597.7861","Compound Name":"597.7861@4.6555157","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"661.7646@4.6226373","retention index":"4.6226373","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(660.75745, 1543.683)","Frequency":"13","Mass":"661.7646","Compound Name":"661.7646@4.6226373","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"542.781@4.6071987","retention index":"4.6071987","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(541.77325, 4602.63)(542.7716, 741.66504)(543.77155, 4392.4297)(544.7761, 0.0)(545.7697, 1893.83)","Frequency":"11","Mass":"542.781","Compound Name":"542.781@4.6071987","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"566.7992@4.6246905","retention index":"4.6246905","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(565.794, 1377.1643)(566.8093, 1145.265)(567.7966, 526.0)","Frequency":"7","Mass":"566.7992","Compound Name":"566.7992@4.6246905","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C9 H3 Cl3 N2 O7 S5","retention index":"4.632716","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C9 H3 Cl3 N2 O7 S5, mfg=47.58, overall=47.58 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(514.7538, 2804.6897)","Frequency":"21","Mass":"515.7613","Compound Name":"C9 H3 Cl3 N2 O7 S5","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"527.7886@4.6431546","retention index":"4.6431546","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(526.7814, 10851.673)(527.7876, 1213.4263)(528.78436, 3896.1838)(529.79144, 666.545)","Frequency":"8","Mass":"527.7886","Compound Name":"527.7886@4.6431546","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"571.8138@4.638084","retention index":"4.638084","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(570.8066, 2871.4155)(571.8154, 714.79834)(572.80457, 1220.092)","Frequency":"18","Mass":"571.8138","Compound Name":"571.8138@4.638084","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"629.7709@4.6605577","retention index":"4.6605577","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(628.76276, 1797.1693)(629.7676, 597.01)(630.7608, 4420.88)(631.7664, 890.76)(632.7586, 4682.67)(633.7646, 1044.41)","Frequency":"18","Mass":"629.7709","Compound Name":"629.7709@4.6605577","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"567.8175@4.649508","retention index":"4.649508","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(566.8103, 1313.5599)(567.7992, 517.19)(568.8089, 3544.16)(569.8159, 0.0)(570.8073, 3193.03)(571.8152, 0.0)(572.8051, 1053.46)","Frequency":"5","Mass":"567.8175","Compound Name":"567.8175@4.649508","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Taurohyocholic acid - 4.592833","retention index":"4.592833","quantified m/z":"","PubChem ID":"","KEGG ID":"C15516","Alignment Value":"","Annotations":"Taurohyocholic acid [ C26 H45 N O7 S, mfg=77.53, db=77.53, overall=77.53, Lipid ID=LMST05040010, KEGG ID=C15516, METLIN ID=57996 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1029.575, 17767.164)(1030.5784, 14173.8955)(1031.5782, 6696.096)(1032.578, 3386.3901)(1033.5782, 928.95)(514.2837, 82044.11)(515.287, 31568.158)(516.2868, 19286.697)(517.28766, 11482.655)(518.2887, 2482.7434)(519.2894, 249.55)","Frequency":"34","Mass":"515.2912","Compound Name":"Taurohyocholic acid - 4.592833","HMP ID":"","Ionization mode":"-","LMP ID":"LMST05040010"},{"Metabolite":"C8 H13 N6 O2","retention index":"4.6148195","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C8 H13 N6 O2, mfg=82.20, overall=82.20 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(224.10231, 6376.103)(225.10611, 833.15497)","Frequency":"28","Mass":"225.1094","Compound Name":"C8 H13 N6 O2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"deschlorobenzoyl Indomethacin","retention index":"4.615958","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"deschlorobenzoyl Indomethacin [ C12 H13 N O3, mfg=62.11, db=62.09, overall=62.10, CAS ID=32387-22-7, METLIN ID=829 ]","CAS Number":"32387-22-7","ChEBI ID":"","CompositeSpectrum":"(218.0823, 3781.1592)(219.08426, 1029.9341)","Frequency":"21","Mass":"219.0897","Compound Name":"deschlorobenzoyl Indomethacin","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0)","retention index":"4.6102796","quantified m/z":"","PubChem ID":"","KEGG ID":"C00626","Alignment Value":"","Annotations":"PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0) [ C49 H83 O13 P, db=74.26, 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METLIN ID=67197 ]","CAS Number":"992-20-1","ChEBI ID":"","CompositeSpectrum":"(595.288, 1789.1151)(596.2923, 704.90796)","Frequency":"16","Mass":"596.2956","Compound Name":"Salannin","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"LysoPE(0:0/18:2(9Z,12Z))","retention index":"5.705796","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"LysoPE(0:0/18:2(9Z,12Z)) [ C23 H44 N O7 P, db=80.44, overall=40.22, HMP ID=HMDB11477, METLIN ID=62265 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(476.27744, 31653.807)(477.28094, 8323.422)","Frequency":"37","Mass":"477.2847","Compound Name":"LysoPE(0:0/18:2(9Z,12Z))","HMP ID":"HMDB11477","Ionization mode":"-","LMP ID":""},{"Metabolite":"C25 H31 N13 O2","retention index":"5.7077456","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C25 H31 N13 O2, mfg=78.40, overall=78.40 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(544.2647, 3234.2659)(545.2683, 1113.2772)","Frequency":"25","Mass":"545.2722","Compound Name":"C25 H31 N13 O2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"829.5814@5.692879","retention index":"5.692879","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(828.5733, 1534.57)(829.5775, 1095.375)","Frequency":"3","Mass":"829.5814","Compound Name":"829.5814@5.692879","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C39 H31 N7 O","retention index":"5.7080836","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C39 H31 N7 O, mfg=72.30, overall=72.30 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(612.2521, 2343.602)(613.2556, 973.6325)","Frequency":"10","Mass":"613.2596","Compound Name":"C39 H31 N7 O","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"817.582@5.639801","retention index":"5.639801","quantified m/z":"","PubChem ID":"","KEGG 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1214.6799)","Frequency":"4","Mass":"657.2465","Compound Name":"657.2465@5.7255945","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C23 H31 N13 O2","retention index":"5.7242284","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C23 H31 N13 O2, mfg=80.07, overall=80.07 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(520.2649, 2819.937)(521.2682, 907.3481)","Frequency":"30","Mass":"521.2723","Compound Name":"C23 H31 N13 O2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"1075.5148@5.7013087","retention index":"5.7013087","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1074.5078, 1232.15)(1075.5137, 798.585)(1076.5217, 1112.12)","Frequency":"3","Mass":"1075.5148","Compound Name":"1075.5148@5.7013087","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"805.5813@5.7062497","retention index":"5.7062497","quantified 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979.63806)","Frequency":"18","Mass":"100.0162","Compound Name":"Succinic anhydride","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"1387.7596@5.835314","retention index":"5.835314","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1386.7513, 1087.9917)(1387.7487, 805.7)","Frequency":"6","Mass":"1387.7596","Compound Name":"1387.7596@5.835314","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"509.2747@5.814849","retention index":"5.814849","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(508.2672, 11611.19)(509.27075, 3347.0708)(510.27716, 1545.565)(490.257, 3434.8945)(491.2616, 1607.29)","Frequency":"21","Mass":"509.2747","Compound Name":"509.2747@5.814849","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Homoserine lactone","retention index":"5.819209","quantified 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ID":""},{"Metabolite":"1202.1243@5.82","retention index":"5.82","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1201.117, 1184.14)","Frequency":"1","Mass":"1202.1243","Compound Name":"1202.1243@5.82","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"1201.7887@5.840018","retention index":"5.840018","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1200.7819, 5333.608)(1201.7837, 1347.48)","Frequency":"8","Mass":"1201.7887","Compound Name":"1201.7887@5.840018","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"856.4886@5.8511257","retention index":"5.8511257","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(855.48047, 940.79004)(856.494, 798.14)","Frequency":"3","Mass":"856.4886","Compound 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17400.555)(233.06264, 2259.0737)(234.06715, 652.77997)","Frequency":"36","Mass":"233.0667","Compound Name":"C9 H13 O7","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C5 H13 N5 O6","retention index":"5.965966","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C5 H13 N5 O6, mfg=96.25, overall=96.25 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(238.07918, 33068.74)(239.08308, 1806.1652)(240.0835, 681.8567)","Frequency":"37","Mass":"239.0865","Compound Name":"C5 H13 N5 O6","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"D-Phenylalanine","retention index":"5.967726","quantified m/z":"","PubChem ID":"","KEGG ID":"C02265","Alignment Value":"","Annotations":"D-Phenylalanine [ C9 H11 N O2, mfg=99.42, db=99.42, overall=99.42, CAS ID=673-06-3, KEGG ID=C02265, METLIN ID=63528 ]","CAS Number":"673-06-3","ChEBI ID":"","CompositeSpectrum":"(164.07172, 37081.637)(165.0749, 3935.9429)(166.07811, 755.03625)","Frequency":"37","Mass":"165.079","Compound Name":"D-Phenylalanine","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C18 H26 N O2 S2","retention index":"5.969072","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C18 H26 N O2 S2, mfg=72.55, overall=72.55 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(351.13235, 5056.705)(352.1356, 1322.1273)(353.138, 1186.16)","Frequency":"25","Mass":"352.1393","Compound Name":"C18 H26 N O2 S2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C5 H11 N6 O","retention index":"5.967861","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C5 H11 N6 O, mfg=91.87, overall=91.87 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(170.0918, 72257.02)(171.09511, 2449.0625)(172.09673, 762.59796)","Frequency":"37","Mass":"171.0991","Compound Name":"C5 H11 N6 O","HMP ID":"","Ionization mode":"-","LMP 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ID":"","CompositeSpectrum":"(363.17252, 13417.956)(364.17563, 1166.1196)(365.1775, 1019.93)","Frequency":"37","Mass":"364.1798","Compound Name":"C10 H28 N4 O10","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"459.0218@5.971157","retention index":"5.971157","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(458.0148, 1319.8989)","Frequency":"9","Mass":"459.0218","Compound Name":"459.0218@5.971157","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C18 H15 N S","retention index":"5.973409","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C18 H15 N S, mfg=62.30, overall=31.15 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(276.08536, 3815.9243)(277.08978, 1224.9968)","Frequency":"31","Mass":"277.0924","Compound Name":"C18 H15 N S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"369.0407@5.975792","retention 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1549.94)","Frequency":"1","Mass":"1420.9927","Compound Name":"1420.9927@6.096","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"1113.993@6.097","retention index":"6.097","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1112.9858, 30086.86)(1113.9895, 7346.78)(1114.9918, 2120.23)","Frequency":"1","Mass":"1113.993","Compound Name":"1113.993@6.097","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"806.9933@6.1","retention index":"6.1","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(805.986, 867869.5)(806.9892, 147025.7)(807.9906, 22315.71)(808.9911, 2696.21)","Frequency":"1","Mass":"806.9933","Compound Name":"806.9933@6.1","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"195.1108@6.107989","retention index":"6.107989","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(194.10327, 1727.4822)","Frequency":"9","Mass":"195.1108","Compound Name":"195.1108@6.107989","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C9 H15 N4 O4","retention index":"6.107398","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C9 H15 N4 O4, mfg=79.09, overall=79.09 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(242.10094, 8455.772)(243.10454, 1217.114)","Frequency":"34","Mass":"243.1081","Compound Name":"C9 H15 N4 O4","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C11 H26 N O7","retention index":"6.1082416","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C11 H26 N O7, mfg=95.67, overall=95.67 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(283.16382, 14802.153)(284.16714, 2223.1013)(285.1703, 773.91)","Frequency":"35","Mass":"284.171","Compound Name":"C11 H26 N 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1217.9867)","Frequency":"33","Mass":"216.0726","Compound Name":"4,4''-Thiodianiline - 6.182754","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"521.0108@6.183123","retention index":"6.183123","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(520.0028, 1805.2971)","Frequency":"10","Mass":"521.0108","Compound Name":"521.0108@6.183123","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C15 H17 N S","retention index":"6.183931","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C15 H17 N S, mfg=76.90, overall=76.90 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(242.10098, 5220.585)(243.10484, 946.22003)","Frequency":"28","Mass":"243.1083","Compound Name":"C15 H17 N S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C11 H10 N2 O6","retention index":"6.182139","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment 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1106.8999)","Frequency":"33","Mass":"203.0565","Compound Name":"C9 H7 N4 O2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C10 H9 N4 O4","retention index":"6.1852765","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C10 H9 N4 O4, mfg=78.54, overall=78.54 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(248.05402, 9506.437)(249.05809, 1460.2999)","Frequency":"32","Mass":"249.0613","Compound Name":"C10 H9 N4 O4","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C10 H20 N8 O2","retention index":"6.185663","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C10 H20 N8 O2, mfg=78.60, overall=78.60 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(283.16382, 8589.14)(284.16714, 1630.405)","Frequency":"19","Mass":"284.171","Compound Name":"C10 H20 N8 O2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C14 H15 N S","retention index":"6.1417823","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C14 H15 N S, mfg=63.04, overall=63.04 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(228.08548, 2487.7983)(229.0888, 736.89)","Frequency":"28","Mass":"229.0925","Compound Name":"C14 H15 N S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"L-Isoleucine","retention index":"6.1858974","quantified m/z":"","PubChem ID":"","KEGG ID":"C00407","Alignment Value":"","Annotations":"L-Isoleucine [ C6 H13 N O2, mfg=97.13, db=97.13, overall=97.13, CAS ID=73-32-5, Lipid ID=LMFA01100047, KEGG ID=C00407, HMP ID=HMDB00172, METLIN ID=23 ]","CAS Number":"73-32-5","ChEBI ID":"","CompositeSpectrum":"(130.08736, 21113.504)(131.0907, 1655.7299)(132.0933, 669.47)","Frequency":"37","Mass":"131.0946","Compound Name":"L-Isoleucine","HMP ID":"HMDB00172","Ionization mode":"-","LMP ID":"LMFA01100047"},{"Metabolite":"DL-Tyrosine","retention index":"6.186845","quantified m/z":"","PubChem ID":"","KEGG ID":"C01536","Alignment Value":"","Annotations":"DL-Tyrosine [ C9 H11 N O3, mfg=47.55, db=71.33, overall=59.44, CAS ID=556-03-6, KEGG ID=C01536, METLIN ID=65607 ]","CAS Number":"556-03-6","ChEBI ID":"","CompositeSpectrum":"(198.07486, 13126.199)(199.07805, 1400.9788)(180.06673, 20072.568)(181.07103, 5299.8125)(182.07039, 857.25665)","Frequency":"37","Mass":"199.0836","Compound Name":"DL-Tyrosine","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"194.1031@6.1841745","retention index":"6.1841745","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(193.09584, 1986.6039)(194.0991, 859.56)","Frequency":"8","Mass":"194.1031","Compound Name":"194.1031@6.1841745","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"N-Acetylgalactosaminate","retention index":"6.187944","quantified m/z":"","PubChem ID":"","KEGG ID":"C03408","Alignment Value":"","Annotations":"N-Acetylgalactosaminate [ C8 H13 N O7, mfg=47.38, db=42.61, overall=45.00, KEGG ID=C03408, METLIN ID=65972 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(541.0781, 932.19)(270.03885, 2016.7399)(271.0462, 785.42)","Frequency":"12","Mass":"271.0452","Compound Name":"N-Acetylgalactosaminate","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Penicilloic G acid","retention index":"6.1911063","quantified m/z":"","PubChem ID":"","KEGG ID":"C16672","Alignment Value":"","Annotations":"Penicilloic G acid [ C16 H20 N2 O5 S, mfg=60.30, db=60.33, overall=60.31, CAS ID=13057-98-2, KEGG ID=C16672, METLIN ID=1737 ]","CAS Number":"13057-98-2","ChEBI ID":"","CompositeSpectrum":"(351.09973, 6696.971)(352.10257, 1856.3226)(353.099, 1693.47)","Frequency":"13","Mass":"352.1067","Compound Name":"Penicilloic G acid","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C10 H24 N O7 S","retention index":"6.191367","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C10 H24 N O7 S, mfg=94.84, overall=94.84 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(301.1203, 13048.312)(302.12326, 2168.4631)(303.11844, 1147.7507)","Frequency":"26","Mass":"302.1276","Compound Name":"C10 H24 N O7 S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"370.1154@6.194","retention index":"6.194","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(369.1081, 1297.02)","Frequency":"1","Mass":"370.1154","Compound Name":"370.1154@6.194","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"234.0289@6.194845","retention index":"6.194845","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(233.02144, 5385.673)(234.02576, 980.435)(235.0206, 939.19)","Frequency":"21","Mass":"234.0289","Compound Name":"234.0289@6.194845","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Forchlorfenuron","retention index":"6.196276","quantified m/z":"","PubChem ID":"","KEGG ID":"C18604","Alignment Value":"","Annotations":"Forchlorfenuron [ C12 H10 Cl N3 O, db=42.73, overall=42.73, CAS ID=68157-60-8, KEGG ID=C18604, METLIN ID=72403 ]","CAS Number":"68157-60-8","ChEBI ID":"","CompositeSpectrum":"(246.04231, 2516.7146)(247.04382, 841.0825)","Frequency":"14","Mass":"247.0487","Compound Name":"Forchlorfenuron","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"212.0598@6.194878","retention index":"6.194878","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(211.05261, 2095.7014)(212.05664, 819.12)","Frequency":"6","Mass":"212.0598","Compound Name":"212.0598@6.194878","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Oxolinic Acid","retention index":"6.1931624","quantified m/z":"","PubChem ID":"","KEGG ID":"C11342","Alignment Value":"","Annotations":"Oxolinic Acid [ C13 H11 N O5, mfg=66.00, db=66.00, overall=66.00, CAS ID=14698-29-4, KEGG ID=C11342, METLIN ID=44143 ]","CAS Number":"14698-29-4","ChEBI ID":"","CompositeSpectrum":"(260.05753, 5098.4404)(261.0618, 1165.0729)(262.0558, 672.56)","Frequency":"23","Mass":"261.0646","Compound Name":"Oxolinic Acid","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C10 H18 N5 O3 S2","retention index":"6.196497","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C10 H18 N5 O3 S2, mfg=89.27, overall=89.27 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(319.0768, 13335.352)(320.0799, 2087.295)(321.07443, 1838.6893)(322.0834, 953.82)","Frequency":"21","Mass":"320.0838","Compound Name":"C10 H18 N5 O3 S2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"624.9621@6.1978126","retention index":"6.1978126","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(623.95514, 1376.3381)","Frequency":"5","Mass":"624.9621","Compound Name":"624.9621@6.1978126","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"L-Methionine","retention index":"6.1970496","quantified m/z":"","PubChem ID":"","KEGG ID":"C00073","Alignment Value":"","Annotations":"L-Methionine [ C5 H11 N O2 S, mfg=86.24, db=86.23, overall=86.23, CAS ID=63-68-3, KEGG ID=C00073, HMP ID=HMDB00696, METLIN ID=26 ]","CAS Number":"63-68-3","ChEBI ID":"","CompositeSpectrum":"(184.0226, 941.98)(148.04384, 12164.365)(149.04625, 1183.9008)(150.04391, 1138.0757)","Frequency":"35","Mass":"149.0511","Compound Name":"L-Methionine","HMP ID":"HMDB00696","Ionization mode":"-","LMP ID":""},{"Metabolite":"C5 H13 O7 S","retention index":"6.1971493","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C5 H13 O7 S, mfg=95.14, overall=95.14 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(216.03133, 19196.197)(217.0348, 1897.5062)(218.02953, 1336.5854)","Frequency":"36","Mass":"217.0388","Compound Name":"C5 H13 O7 S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"488.9862@6.1975493","retention index":"6.1975493","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(487.97995, 1629.5099)","Frequency":"6","Mass":"488.9862","Compound Name":"488.9862@6.1975493","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"556.9746@6.196124","retention index":"6.196124","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(555.96747, 1443.4622)","Frequency":"5","Mass":"556.9746","Compound Name":"556.9746@6.196124","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"282.1189@6.204653","retention index":"6.204653","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(281.11194, 1702.1211)(282.1126, 868.04)","Frequency":"9","Mass":"282.1189","Compound Name":"282.1189@6.204653","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"331.0812@6.207","retention index":"6.207","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(330.0739, 1176.86)","Frequency":"1","Mass":"331.0812","Compound Name":"331.0812@6.207","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"318.086@6.2102942","retention index":"6.2102942","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(317.07935, 1736.3833)(299.0682, 17156.88)(300.0716, 2338.52)(301.068, 1205.29)","Frequency":"3","Mass":"318.086","Compound Name":"318.086@6.2102942","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"408.1435@6.2077847","retention index":"6.2077847","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(407.13608, 1871.1035)(408.13937, 849.5)","Frequency":"6","Mass":"408.1435","Compound Name":"408.1435@6.2077847","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"1''-Acetoxyeugenol acetate","retention index":"6.207774","quantified m/z":"","PubChem ID":"","KEGG ID":"C10427","Alignment Value":"","Annotations":"1''-Acetoxyeugenol acetate [ C14 H16 O5, mfg=46.47, db=67.02, overall=56.74, CAS ID=53890-24-7, KEGG ID=C10427, METLIN ID=68319 ]","CAS Number":"53890-24-7","ChEBI ID":"","CompositeSpectrum":"(299.0686, 3691.399)(300.07214, 1011.3075)(301.06976, 665.725)","Frequency":"16","Mass":"300.0755","Compound Name":"1''-Acetoxyeugenol acetate","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"274.0594@6.2137427","retention index":"6.2137427","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(273.05283, 2242.7966)(274.0614, 736.52)","Frequency":"6","Mass":"274.0594","Compound Name":"274.0594@6.2137427","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"169.0741@6.213795","retention index":"6.213795","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(168.0669, 2092.2476)(169.0689, 701.59)","Frequency":"4","Mass":"169.0741","Compound Name":"169.0741@6.213795","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C26 H16 N2 O2","retention index":"6.213231","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C26 H16 N2 O2, mfg=71.91, overall=71.91 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(387.11447, 2790.7805)(388.12042, 868.18005)","Frequency":"28","Mass":"388.1215","Compound Name":"C26 H16 N2 O2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"335.9839@6.2095246","retention index":"6.2095246","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(334.97717, 2140.7458)(335.97784, 785.245)","Frequency":"10","Mass":"335.9839","Compound Name":"335.9839@6.2095246","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C9 H11 Cl N3 S","retention index":"6.2149386","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C9 H11 Cl N3 S, mfg=47.58, overall=47.58 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(227.02904, 2446.0405)","Frequency":"22","Mass":"228.0363","Compound Name":"C9 H11 Cl N3 S","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"400.9934@6.214135","retention index":"6.214135","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(399.9851, 1089.908)","Frequency":"5","Mass":"400.9934","Compound Name":"400.9934@6.214135","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"197.0304@6.2129393","retention index":"6.2129393","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(196.02312, 7804.1416)(197.02574, 926.1833)","Frequency":"19","Mass":"197.0304","Compound Name":"197.0304@6.2129393","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"311.0731@6.216","retention index":"6.216","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(310.0658, 1007.65)","Frequency":"1","Mass":"311.0731","Compound Name":"311.0731@6.216","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Pyroglutamic acid","retention index":"6.2150803","quantified m/z":"","PubChem ID":"","KEGG ID":"C01879","Alignment Value":"","Annotations":"Pyroglutamic acid [ C5 H7 N O3, mfg=87.17, db=87.17, overall=87.17, CAS ID=98-79-3, KEGG ID=C01879, HMP ID=HMDB00267, METLIN ID=3251 ]","CAS Number":"98-79-3","ChEBI ID":"","CompositeSpectrum":"(128.0353, 26354.252)(129.03809, 1884.0231)","Frequency":"24","Mass":"129.0425","Compound Name":"Pyroglutamic acid","HMP ID":"HMDB00267","Ionization mode":"-","LMP ID":""},{"Metabolite":"342.1168@6.213062","retention index":"6.213062","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(377.0851, 644.935)(341.1097, 1654.0486)(342.1142, 772.29004)","Frequency":"15","Mass":"342.1168","Compound Name":"342.1168@6.213062","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"171.0144@6.2171","retention index":"6.2171","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(170.00735, 1697.8507)(151.9978, 1039.39)","Frequency":"13","Mass":"171.0144","Compound Name":"171.0144@6.2171","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C16 H O7 S2","retention index":"6.2173457","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C16 H O7 S2, mfg=36.97, overall=36.97 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(367.90628, 2431.1067)(368.9077, 715.56)","Frequency":"24","Mass":"368.9134","Compound Name":"C16 H O7 S2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"3-Oxoalanine","retention index":"6.219868","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"3-Oxoalanine [ C3 H5 N O3, mfg=47.39, db=47.39, overall=47.39, CAS ID=5735-66-0, HMP ID=HMDB11602, METLIN ID=62377 ]","CAS Number":"5735-66-0","ChEBI ID":"","CompositeSpectrum":"(102.019844, 2385.6428)","Frequency":"22","Mass":"103.0271","Compound Name":"3-Oxoalanine","HMP ID":"HMDB11602","Ionization mode":"-","LMP ID":""},{"Metabolite":"413.8595@6.226","retention index":"6.226","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(412.8523, 977.87)","Frequency":"1","Mass":"413.8595","Compound Name":"413.8595@6.226","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"188.0794@6.300283","retention index":"6.300283","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(187.07237, 2855.748)(188.0759, 1274.77)","Frequency":"16","Mass":"188.0794","Compound Name":"188.0794@6.300283","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"693.4557@6.317828","retention index":"6.317828","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(692.44745, 4566.5005)(693.44904, 1973.4121)(694.43726, 1025.86)","Frequency":"16","Mass":"693.4557","Compound Name":"693.4557@6.317828","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C36 H69 N2 O3 S4","retention index":"6.325908","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C36 H69 N2 O3 S4, mfg=81.60, overall=81.60 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(704.41364, 2346.5088)(705.41736, 1051.1287)(706.4086, 713.0434)","Frequency":"20","Mass":"705.4215","Compound Name":"C36 H69 N2 O3 S4","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C10 H18 N5 O3","retention index":"6.335497","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C10 H18 N5 O3, mfg=71.29, overall=71.29 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(255.1327, 3837.991)(256.1364, 775.9911)","Frequency":"26","Mass":"256.14","Compound Name":"C10 H18 N5 O3","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"389.0284@6.334286","retention index":"6.334286","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(388.0211, 1943.4957)","Frequency":"12","Mass":"389.0284","Compound Name":"389.0284@6.334286","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Valine","retention index":"6.334648","quantified m/z":"","PubChem ID":"","KEGG ID":"C16436","Alignment Value":"","Annotations":"Valine [ C5 H11 N O2, mfg=86.30, db=86.30, overall=86.30, CAS ID=516-06-3, KEGG ID=C16436, METLIN ID=71199 ]","CAS Number":"516-06-3","ChEBI ID":"","CompositeSpectrum":"(116.07178, 14382.488)(117.07519, 1124.2723)","Frequency":"36","Mass":"117.0791","Compound Name":"Valine","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C37 H49 N14 O2","retention index":"6.349743","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C37 H49 N14 O2, mfg=71.40, overall=71.40 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(720.40857, 3893.3862)(721.41205, 1696.4641)","Frequency":"25","Mass":"721.4161","Compound Name":"C37 H49 N14 O2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"665.4257@6.3736157","retention index":"6.3736157","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(664.4177, 7891.408)(665.4207, 2988.6467)(666.41315, 1990.344)","Frequency":"22","Mass":"665.4257","Compound Name":"665.4257@6.3736157","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C6 H9 N4 O3","retention index":"6.341447","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C6 H9 N4 O3, mfg=74.76, overall=74.76 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(184.05925, 6060.11)(185.06114, 809.68994)","Frequency":"30","Mass":"185.0666","Compound Name":"C6 H9 N4 O3","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"853.5666@6.41075","retention index":"6.41075","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(888.5316, 587.05)(852.55945, 6380.292)(853.563, 3134.497)(854.5651, 1435.3099)(855.5689, 354.09)","Frequency":"25","Mass":"853.5666","Compound Name":"853.5666@6.41075","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"117.0793@6.398121","retention index":"6.398121","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(116.0719, 2082.775)","Frequency":"2","Mass":"117.0793","Compound Name":"117.0793@6.398121","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C37 H61 O7 S2","retention index":"6.4619036","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C37 H61 O7 S2, mfg=86.46, overall=86.46 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(680.3778, 4447.1875)(681.38116, 1749.5012)(682.3875, 855.69336)","Frequency":"20","Mass":"681.386","Compound Name":"C37 H61 O7 S2","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Argiotoxin 659","retention index":"6.4762487","quantified m/z":"","PubChem ID":"","KEGG ID":"C13929","Alignment Value":"","Annotations":"Argiotoxin 659 [ C31 H53 N11 O5, mfg=46.98, db=60.41, overall=53.70, CAS ID=111944-83-3, KEGG ID=C13929, METLIN ID=69745 ]","CAS Number":"111944-83-3","ChEBI ID":"","CompositeSpectrum":"(694.3932, 5092.7183)(695.3967, 2052.9194)(696.39984, 897.06226)","Frequency":"23","Mass":"695.4002","Compound Name":"Argiotoxin 659","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"853.5668@6.4974546","retention index":"6.4974546","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(852.55963, 5826.322)(853.5631, 3021.636)(854.56604, 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H51 N3 O S3","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"778.3963@6.7554245","retention index":"6.7554245","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(777.38904, 900.4)","Frequency":"2","Mass":"778.3963","Compound Name":"778.3963@6.7554245","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"319.0228@6.7490478","retention index":"6.7490478","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(318.01587, 2346.0432)(319.0172, 899.96)","Frequency":"3","Mass":"319.0228","Compound Name":"319.0228@6.7490478","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"Ganglioside GA2 (d18:1/16:0)","retention index":"6.746597","quantified m/z":"","PubChem ID":"","KEGG ID":"C06135","Alignment Value":"","Annotations":"Ganglioside GA2 (d18:1/16:0) [ C54 H100 N2 O18, db=89.83, 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884.62335)","Frequency":"11","Mass":"229.9758","Compound Name":"229.9758@6.7512727","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C32 H48 N15","retention index":"6.7474933","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C32 H48 N15, mfg=69.48, overall=69.48 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(641.41364, 2390.1147)(642.4146, 1059.54)","Frequency":"29","Mass":"642.4206","Compound Name":"C32 H48 N15","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"89.0479@6.7549815","retention index":"6.7549815","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(88.04053, 3042.614)(89.0429, 843.41)","Frequency":"19","Mass":"89.0479","Compound Name":"89.0479@6.7549815","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C15 H2 N2 O5","retention index":"6.7523837","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment 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7182.433)(705.3399, 2410.0674)(706.3417, 800.6772)","Frequency":"37","Mass":"705.3427","Compound Name":"C30 H51 N5 O14","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"LysoPE(0:0/20:0)","retention index":"6.760607","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"LysoPE(0:0/20:0) [ C25 H52 N O7 P, db=98.42, overall=49.21, HMP ID=HMDB11481, METLIN ID=62269 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(508.33994, 78236.74)(509.34344, 21941.377)(510.34613, 4156.511)(511.3493, 459.94394)","Frequency":"37","Mass":"509.3475","Compound Name":"LysoPE(0:0/20:0)","HMP ID":"HMDB11481","Ionization mode":"-","LMP ID":""},{"Metabolite":"C31 H53 O9","retention index":"6.760634","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C31 H53 O9, mfg=97.68, overall=97.68 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(568.3615, 502266.0)(569.3649, 152487.58)(570.36725, 30825.098)(571.36993, 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overall=67.58 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(526.2998, 2274.6926)(527.2988, 912.88214)","Frequency":"17","Mass":"527.3035","Compound Name":"C37 H39 N2 O","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"1156.6853@6.7841454","retention index":"6.7841454","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1155.6781, 2652.8552)(1156.6824, 1620.4218)(1157.6943, 3914.576)(1158.6981, 2215.36)(1159.709, 3230.25)(1160.7142, 1643.72)(1161.716, 511.34)","Frequency":"29","Mass":"1156.6853","Compound Name":"1156.6853@6.7841454","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"1088.6984@6.7844853","retention index":"6.7844853","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1087.6915, 5618.574)(1088.6953, 3228.6147)(1089.7073, 9726.899)(1090.7109, 5337.733)(1091.7227, 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KEGG ID=C11296, METLIN ID=68968 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(596.3198, 14451.879)(597.32355, 3302.7822)(598.3291, 2505.6301)","Frequency":"18","Mass":"597.3272","Compound Name":"N-Acetyl-leu-leu-leu-tyr-amide","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"598.3312@6.798519","retention index":"6.798519","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(597.32355, 5621.926)(598.33, 2229.4966)(599.3388, 1063.63)","Frequency":"9","Mass":"598.3312","Compound Name":"598.3312@6.798519","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"769.2992@6.8011055","retention index":"6.8011055","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(768.2922, 1994.1272)(769.2952, 924.8529)","Frequency":"16","Mass":"769.2992","Compound Name":"769.2992@6.8011055","HMP 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ID":""},{"Metabolite":"Metsulfovax","retention index":"6.8064804","quantified m/z":"","PubChem ID":"","KEGG ID":"C18934","Alignment Value":"","Annotations":"Metsulfovax [ C12 H12 N2 O S, mfg=84.33, db=84.35, overall=84.34, CAS ID=21452-18-6, KEGG ID=C18934, METLIN ID=72694 ]","CAS Number":"21452-18-6","ChEBI ID":"","CompositeSpectrum":"(231.05994, 15000.587)(232.06279, 1430.8789)(233.0641, 977.15)","Frequency":"33","Mass":"232.0673","Compound Name":"Metsulfovax","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"C27 H58 N7 O3 S3","retention index":"6.806991","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C27 H58 N7 O3 S3, mfg=78.47, overall=78.47 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(623.3665, 5103.242)(624.36816, 1937.2701)(625.3802, 1369.7257)","Frequency":"36","Mass":"624.3739","Compound Name":"C27 H58 N7 O3 S3","HMP ID":"","Ionization mode":"-","LMP ID":""},{"Metabolite":"1084.6678@6.8079047","retention 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