{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000549","ANALYSIS_ID":"AN000837","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"}
},
{
"Subject ID":"546",
"Sample ID":"19jan15_58",
"Factors":{"Group":"Control","Genotype":"Irlox"},
"Additional sample data":{"replicate":"1","Diet":"Chow","chromatography":"NHILIC"}
},
{
"Subject ID":"723",
"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":"POSITIVE"},

"MS_METABOLITE_DATA":{
"Units":"intensity",

"Data":[{"Metabolite":"C18 H10 N6 O10 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18806.412)(324.06158, 3671.804)(325.0582, 1413.4843)(326.0619, 361.95)(340.08475, 53392.242)(341.0877, 9929.5625)(342.08505, 3349.599)(343.0874, 827.076)(345.0403, 8409.372)(346.04337, 1622.9567)(347.04044, 829.584)","Frequency":"24","Mass":"322.0508","Compound Name":"C15 H14 O6 S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"(R)-benzyl Mandelate","retention index":"0.76998836","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"(R)-benzyl Mandelate [ C15 H14 O3, mfg=99.81, db=99.81, overall=99.81, CAS ID=97415-09-3, METLIN ID=45044 ]","CAS Number":"97415-09-3","ChEBI ID":"","CompositeSpectrum":"(243.10176, 129049.87)(244.10504, 21236.342)(245.10829, 2622.592)(260.12845, 9203.977)(261.1305, 2651.0059)(262.13385, 796.05005)(265.0863, 5401.125)(266.0997, 1080.76)","Frequency":"24","Mass":"242.0945","Compound Name":"(R)-benzyl Mandelate","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C15 H10 N3 O5 S","retention 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]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(282.00992, 4097.775)(283.0136, 966.35)(284.0151, 814.49)(299.03818, 2300.319)(303.99216, 1983.556)","Frequency":"14","Mass":"281.0032","Compound Name":"C22 H O","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"245.0365@0.88503504","retention index":"0.88503504","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(246.043, 5275.512)(247.04395, 1264.24)(268.02618, 2149.9849)","Frequency":"4","Mass":"245.0365","Compound Name":"245.0365@0.88503504","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Epinephrine sulfate","retention index":"0.88739944","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"Epinephrine sulfate [ C9 H13 N O6 S, mfg=98.68, db=98.68, overall=98.68, CAS ID=77469-50-2, HMP ID=HMDB01876, METLIN ID=58061 ]","CAS Number":"77469-50-2","ChEBI ID":"","CompositeSpectrum":"(527.0994, 2669.2786)(544.1262, 2820.873)(545.1295, 1059.4)(549.0812, 1361.3271)(264.05396, 217301.47)(265.0567, 23872.846)(266.0504, 14083.408)(267.05344, 1742.3109)(281.08093, 3743.1926)(282.08215, 630.13)(283.0695, 803.17)(286.03568, 1765.1478)","Frequency":"32","Mass":"263.0467","Compound Name":"Epinephrine sulfate","HMP ID":"HMDB01876","Ionization mode":"+","LMP ID":""},{"Metabolite":"C7 H4 N6 O4 S","retention index":"0.88855547","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C7 H4 N6 O4 S, mfg=96.50, overall=96.50 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(537.01044, 1251.4907)(554.0369, 1241.1465)(558.9911, 4956.5806)(559.9928, 1711.3698)(560.98975, 1149.1969)(269.00894, 33615.63)(270.0122, 3650.9355)(271.0048, 2306.3008)(286.0358, 2959.48)(290.9909, 10222.281)(291.9935, 1177.9084)(292.987, 804.942)","Frequency":"32","Mass":"268.0016","Compound Name":"C7 H4 N6 O4 S","HMP ID":"","Ionization 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ID":"","CompositeSpectrum":"(460.29337, 11228.685)(461.2968, 3512.9956)(462.2979, 3263.9)(463.286, 710.08)","Frequency":"7","Mass":"459.2862","Compound Name":"459.2862@0.9637725","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"464.2413@0.95696414","retention index":"0.95696414","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(465.24887, 6515.3604)(466.25287, 1877.1124)(467.2486, 1778.72)(487.2313, 2831.0)","Frequency":"5","Mass":"464.2413","Compound Name":"464.2413@0.95696414","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"367.2329@1.0122453","retention index":"1.0122453","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(735.4734, 1182.0)(752.4993, 1246.17)(753.5007, 924.81)(754.5113, 3495.93)(755.5136, 1940.52)(756.5263, 1582.91)(368.24396, 3584.4382)(369.25012, 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ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"1198.7661@0.9932943","retention index":"0.9932943","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1199.7743, 4640.2744)(1200.7758, 3705.0632)(1201.7786, 1716.107)(1202.7799, 712.30835)","Frequency":"21","Mass":"1198.7661","Compound Name":"1198.7661@0.9932943","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"1193.809@0.9948869","retention index":"0.9948869","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1194.8168, 160433.45)(1195.8202, 129189.9)(1196.8231, 54699.125)(1197.8259, 16594.941)(1198.8282, 4279.875)(1199.8228, 1293.885)","Frequency":"29","Mass":"1193.809","Compound Name":"1193.809@0.9948869","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Norepinephrine sulfate","retention index":"0.9953287","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"Norepinephrine sulfate [ C8 H11 N O6 S, mfg=98.32, db=98.30, overall=98.31, CAS ID=77469-51-3, HMP ID=HMDB02062, METLIN ID=58089 ]","CAS Number":"77469-51-3","ChEBI ID":"","CompositeSpectrum":"(250.03802, 37221.203)(251.0416, 4314.6846)(252.03574, 2479.5303)(267.06424, 884.0366)(272.01962, 1063.5344)","Frequency":"35","Mass":"249.0307","Compound Name":"Norepinephrine sulfate","HMP ID":"HMDB02062","Ionization mode":"+","LMP ID":""},{"Metabolite":"1209.8032@0.9963271","retention index":"0.9963271","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1210.811, 18896.004)(1211.8141, 14698.857)(1212.8169, 6893.3027)(1213.818, 2679.107)(1214.8159, 1193.646)(1192.7999, 5815.5625)(1193.8046, 5425.118)","Frequency":"18","Mass":"1209.8032","Compound Name":"1209.8032@0.9963271","HMP ID":"","Ionization mode":"+","LMP 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2637.11)(717.6406, 1330.22)(718.6497, 1672.46)","Frequency":"2","Mass":"715.6224","Compound Name":"715.6224@1.0448303","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C35 H44 N13 O S","retention index":"1.0436454","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C35 H44 N13 O S, mfg=99.74, overall=49.87 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(695.35834, 21840.52)(696.3611, 9677.651)(697.3608, 3027.7922)(698.36017, 897.35474)","Frequency":"35","Mass":"694.3509","Compound Name":"C35 H44 N13 O S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"905.2523@1.0265961","retention index":"1.0265961","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(906.2595, 217491.67)(907.2601, 191701.5)(908.25836, 174575.8)","Frequency":"36","Mass":"905.2523","Compound Name":"905.2523@1.0265961","HMP ID":"","Ionization mode":"+","LMP 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C36 H26 Cl N2 O2, mfg=81.88, overall=81.88 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(554.1758, 69678.125)(555.1766, 35101.414)(556.1745, 24396.77)(557.175, 8136.6)","Frequency":"37","Mass":"553.1687","Compound Name":"C36 H26 Cl N2 O2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C20 H20 N O2 S2","retention index":"1.0423241","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C20 H20 N O2 S2, mfg=77.19, overall=77.19 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(741.1935, 1322.58)(742.1954, 1068.19)(743.1938, 1004.16)(371.10068, 53775.37)(372.10168, 19587.71)(373.0993, 12580.312)(374.0999, 3762.8457)","Frequency":"37","Mass":"370.0935","Compound Name":"C20 H20 N O2 S2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"2-(3''-Methylthio)propylmalic acid + 1.0449985","retention index":"1.0449985","quantified m/z":"","PubChem ID":"","KEGG ID":"C17214","Alignment 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ID":"","CompositeSpectrum":"(584.4162, 6725.917)(585.4189, 3102.0164)(586.4216, 3713.8423)(601.444, 1164.075)(606.3958, 2157.5)","Frequency":"25","Mass":"583.4085","Compound Name":"583.4085@1.0524548","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Diisooctyl phthalate","retention index":"1.0447284","quantified m/z":"","PubChem ID":"","KEGG ID":"C14577","Alignment Value":"","Annotations":"Diisooctyl phthalate [ C24 H38 O4, mfg=98.86, db=98.85, overall=98.86, CAS ID=27554-26-3, KEGG ID=C14577, METLIN ID=70172 ]","CAS Number":"27554-26-3","ChEBI ID":"","CompositeSpectrum":"(781.5508, 872.7)(803.545, 977.3467)(391.28397, 155208.95)(392.28717, 43676.953)(393.29233, 7399.8223)(394.29446, 1280.8242)(413.26624, 7800.91)(414.2705, 2644.176)","Frequency":"37","Mass":"390.2765","Compound Name":"Diisooctyl phthalate","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C34 H51 N12","retention index":"1.047927","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment 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]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1273.6017, 14489.074)(1274.6055, 10826.392)(1275.6086, 4461.52)(1276.6123, 1630.5123)(1277.6162, 667.735)(1290.6292, 162979.77)(1291.6326, 153550.1)(1292.6349, 49978.367)(1293.63, 15863.8955)(1294.6245, 5225.922)(1295.5981, 1743.7933)(1295.5913, 1751.45)(637.30554, 444864.6)(638.3088, 163798.1)(639.31177, 36453.164)(640.3148, 6364.1284)(641.318, 971.654)(654.332, 2110462.8)(655.3357, 793127.25)(656.3382, 173581.8)(657.341, 29071.902)(658.3442, 4450.328)(659.341, 390.79)(659.28723, 5403.3096)(660.2904, 2284.52)","Frequency":"36","Mass":"636.2981","Compound Name":"C27 H36 N14 O5","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Ascidiacyclamide","retention index":"1.0455271","quantified m/z":"","PubChem ID":"","KEGG ID":"C15738","Alignment Value":"","Annotations":"Ascidiacyclamide [ C36 H52 N8 O6 S2, db=64.20, overall=64.20, CAS ID=86701-12-4, KEGG ID=C15738, METLIN ID=71069 ]","CAS Number":"86701-12-4","ChEBI ID":"","CompositeSpectrum":"(757.3489, 11463.402)(758.35077, 7031.414)(759.35205, 2364.3076)","Frequency":"31","Mass":"756.3415","Compound Name":"Ascidiacyclamide","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C36 H57 N2 O8 S2","retention index":"1.045548","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C36 H57 N2 O8 S2, mfg=89.26, overall=89.26 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(710.36224, 4009.042)(711.3656, 1786.6488)(712.36566, 1008.59)","Frequency":"21","Mass":"709.3558","Compound Name":"C36 H57 N2 O8 S2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C29 H22 N2 S2","retention index":"1.048538","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C29 H22 N2 S2, mfg=79.51, overall=79.51 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(463.13092, 29446.693)(464.13214, 13311.928)(465.1294, 8348.226)(466.13016, 2498.9084)(480.15704, 8656.441)(481.15778, 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mode":"+","LMP ID":""},{"Metabolite":"587.5246@1.0507106","retention index":"1.0507106","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(588.5193, 2803.0073)(589.5231, 1392.6718)(590.53406, 1211.41)(605.5523, 1046.49)","Frequency":"8","Mass":"587.5246","Compound Name":"587.5246@1.0507106","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"1608.7739@1.0470507","retention index":"1.0470507","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1609.7809, 59982.473)(1610.7838, 20046.121)(1611.7664, 10199.075)(1612.7607, 6817.036)(1613.7502, 8299.05)","Frequency":"7","Mass":"1608.7739","Compound Name":"1608.7739@1.0470507","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"567.414@1.0508355","retention index":"1.0508355","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(568.42145, 10668.587)(569.4241, 4635.321)(570.4306, 6675.13)","Frequency":"24","Mass":"567.414","Compound Name":"567.414@1.0508355","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"1608.2717@1.047669","retention index":"1.047669","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1609.2789, 49629.914)(1610.282, 31622.322)(1611.2792, 9404.202)(1612.2626, 4187.663)(1613.2601, 2204.5498)","Frequency":"14","Mass":"1608.2717","Compound Name":"1608.2717@1.047669","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C28 H37 N22","retention index":"1.0499544","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C28 H37 N22, mfg=72.76, overall=72.76 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(682.36383, 5457.572)(683.368, 2294.6497)","Frequency":"24","Mass":"681.3566","Compound Name":"C28 H37 N22","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"1444.3903@1.0484848","retention index":"1.0484848","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1445.3981, 3374.8462)(1446.3969, 2329.885)(1447.3965, 1583.0651)(1448.3945, 1196.545)(1449.3969, 494.01)","Frequency":"8","Mass":"1444.3903","Compound Name":"1444.3903@1.0484848","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Primflasine","retention index":"1.049438","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"Primflasine [ C31 H36 O19, db=19.76, overall=19.76, Lipid ID=LMPK12111743, METLIN ID=50159 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1442.3989, 2134.9573)(1443.3993, 2836.2808)(1444.3986, 3386.2896)(1445.398, 2767.1973)(1446.3972, 2006.3395)(1447.397, 1096.72)(1448.3926, 683.93)","Frequency":"30","Mass":"1441.3907","Compound Name":"Primflasine","HMP ID":"","Ionization mode":"+","LMP ID":"LMPK12111743"},{"Metabolite":"C10 H14 N7 S2","retention index":"1.0494878","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C10 H14 N7 S2, mfg=78.80, overall=78.80 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(297.08212, 15541.946)(298.08325, 4311.5464)(299.07983, 2770.3203)(300.08167, 824.47)","Frequency":"28","Mass":"296.0748","Compound Name":"C10 H14 N7 S2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"985.2662@1.0363581","retention index":"1.0363581","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(986.27277, 8689.112)(987.26904, 3265.0852)(988.2671, 1584.05)","Frequency":"4","Mass":"985.2662","Compound Name":"985.2662@1.0363581","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"328.1517@1.0514228","retention index":"1.0514228","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(329.15952, 6097.1123)(330.1637, 1726.1377)(331.1487, 1663.7)","Frequency":"16","Mass":"328.1517","Compound Name":"328.1517@1.0514228","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"783.6052@1.0540373","retention index":"1.0540373","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1585.2588, 897.77)(1586.2574, 866.22)(784.6204, 1942.5358)(785.62445, 1195.1315)(786.6006, 1198.33)","Frequency":"7","Mass":"783.6052","Compound Name":"783.6052@1.0540373","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C20 H34 O8","retention index":"1.0521789","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C20 H34 O8, mfg=94.46, overall=94.46 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(403.2325, 40714.344)(404.23645, 10044.921)(405.23453, 2718.7458)(425.21524, 2041.7605)(426.2174, 1001.205)","Frequency":"32","Mass":"402.2252","Compound Name":"C20 H34 O8","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C27 H53 Cl2 N O3","retention index":"1.0623721","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C27 H53 Cl2 N O3, mfg=59.25, overall=29.63 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(510.34317, 5912.9956)(511.34903, 2588.045)(512.3558, 3798.71)","Frequency":"11","Mass":"509.3357","Compound Name":"C27 H53 Cl2 N O3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"982.2694@1.0379604","retention index":"1.0379604","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(983.2769, 92161.61)(984.2755, 52274.58)(985.27386, 24089.672)(986.2711, 10691.844)(987.2683, 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3892.19)(439.3735, 3297.44)(440.3714, 3524.62)","Frequency":"2","Mass":"437.3556","Compound Name":"437.3556@1.0800562","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"DG(15:0/18:4(6Z,9Z,12Z,15Z)/0:0)","retention index":"1.0844543","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"DG(15:0/18:4(6Z,9Z,12Z,15Z)/0:0) [ C36 H62 O5, mfg=40.77, db=47.40, overall=44.08, HMP ID=HMDB07077, METLIN ID=58712 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(575.4664, 10659.392)(576.4694, 6910.848)(577.4812, 8570.27)(578.4843, 2904.38)(579.4982, 1251.27)(597.44684, 2605.765)","Frequency":"22","Mass":"574.4587","Compound Name":"DG(15:0/18:4(6Z,9Z,12Z,15Z)/0:0)","HMP ID":"HMDB07077","Ionization mode":"+","LMP ID":""},{"Metabolite":"17beta-Hydroxy-2alpha-(methoxymethyl)-17-methyl-5alpha-androstan-3-one","retention index":"1.0802852","quantified m/z":"","PubChem ID":"","KEGG ID":"C14919","Alignment 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ID":"","Alignment Value":"","Annotations":"[ C27 H52 Cl N2 O S, mfg=56.48, overall=56.48 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(488.35724, 13969.493)(489.35733, 6902.812)(490.36523, 5880.127)(470.34195, 9232.295)(471.34424, 3688.665)(472.3597, 5537.13)(505.3803, 4915.35)","Frequency":"28","Mass":"487.3501","Compound Name":"C27 H52 Cl N2 O S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C37 H75 N2 S3","retention index":"1.0799884","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C37 H75 N2 S3, mfg=79.84, overall=79.84 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(644.5177, 7001.0835)(645.51935, 3515.4902)(646.51605, 2479.655)(666.4972, 2005.8)(667.4916, 1342.34)","Frequency":"21","Mass":"643.5175","Compound Name":"C37 H75 N2 S3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"593.1528@1.0811629","retention index":"1.0811629","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment 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1820.2625)(345.24155, 10969.62)","Frequency":"33","Mass":"322.2509","Compound Name":"2alpha-(Hydroxymethyl)-5alpha-androstane-3beta,17beta-diol","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Ricinoleic acid","retention index":"1.0853553","quantified m/z":"","PubChem ID":"","KEGG ID":"C08365","Alignment Value":"","Annotations":"Ricinoleic acid [ C18 H34 O3, mfg=85.30, db=85.32, overall=85.31, CAS ID=5323-95-5, Lipid ID=LMFA01050233, KEGG ID=C08365, METLIN ID=35485 ]","CAS Number":"5323-95-5","ChEBI ID":"","CompositeSpectrum":"(597.5068, 4952.51)(598.5073, 2494.52)(599.5052, 1323.3)(614.536, 1589.37)(619.4892, 2436.8132)(299.258, 9858.041)(300.2591, 2732.5366)(301.2549, 1069.6777)(281.2471, 22758.93)(282.2511, 4227.5)(316.28333, 1830.9766)(321.2418, 13620.316)(322.24677, 3949.545)","Frequency":"30","Mass":"298.2515","Compound Name":"Ricinoleic acid","HMP ID":"","Ionization mode":"+","LMP ID":"LMFA01050233"},{"Metabolite":"C24 H48 Cl N9 O","retention 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2435.35)(630.4252, 2761.15)","Frequency":"2","Mass":"627.4078","Compound Name":"627.4078@1.0848854","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"837.4965@1.0873206","retention index":"1.0873206","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(838.5038, 1393.46)(839.522, 913.6)","Frequency":"2","Mass":"837.4965","Compound Name":"837.4965@1.0873206","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"304.2022@1.083","retention index":"1.083","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(305.2095, 4777.36)(306.2034, 1508.66)","Frequency":"1","Mass":"304.2022","Compound Name":"304.2022@1.083","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"637.4549@1.0833167","retention index":"1.0833167","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(638.46106, 2819.5923)(639.4563, 1704.5801)(640.45593, 3079.5525)(641.4638, 1247.98)","Frequency":"9","Mass":"637.4549","Compound Name":"637.4549@1.0833167","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C29 H60 N5 O5","retention index":"1.0863765","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C29 H60 N5 O5, mfg=47.62, overall=47.62 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(559.4711, 6840.6914)(560.46375, 5677.508)(561.4734, 3542.0566)(576.4933, 4796.65)","Frequency":"14","Mass":"558.4643","Compound Name":"C29 H60 N5 O5","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Cholestenone","retention index":"1.0824918","quantified m/z":"","PubChem ID":"","KEGG ID":"C00599","Alignment Value":"","Annotations":"Cholestenone [ C27 H44 O, mfg=47.22, db=44.44, overall=45.83, CAS ID=601-57-0, Lipid ID=LMST01010015, KEGG ID=C00599, HMP 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ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(522.1545, 1223.06)(523.163, 604.6)(524.1663, 660.35)","Frequency":"2","Mass":"521.1469","Compound Name":"521.1469@1.0963829","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"12,13S-epoxy-9Z,11-octadecadienoic acid","retention index":"1.093414","quantified m/z":"","PubChem ID":"","KEGG ID":"C04594","Alignment Value":"","Annotations":"12,13S-epoxy-9Z,11-octadecadienoic acid [ C18 H30 O3, mfg=85.65, db=85.61, overall=85.63, KEGG ID=C04594, METLIN ID=35870 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(589.4452, 6052.865)(590.4396, 5010.55)(606.47144, 3659.2673)(607.4621, 2400.7551)(608.4787, 3624.07)(611.4276, 2478.5315)(295.22665, 296817.5)(296.22998, 61340.9)(277.21625, 70748.72)(278.21945, 15683.877)(312.2524, 16447.85)(317.20923, 29078.412)(318.21146, 10118.632)","Frequency":"37","Mass":"294.2195","Compound Name":"12,13S-epoxy-9Z,11-octadecadienoic acid","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C44 H83 N O3","retention index":"1.0941621","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C44 H83 N O3, mfg=86.81, overall=86.81 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(674.64404, 11905.902)(675.64716, 5755.492)(676.6517, 2034.4066)(677.6571, 1268.075)","Frequency":"24","Mass":"673.637","Compound Name":"C44 H83 N O3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C25 H54 Cl2 N3","retention index":"1.0944386","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C25 H54 Cl2 N3, mfg=47.60, overall=23.80 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(467.3722, 8162.197)(468.37512, 5922.035)(469.3643, 2402.14)(484.39584, 4696.2666)(489.3586, 4727.04)","Frequency":"30","Mass":"466.3649","Compound Name":"C25 H54 Cl2 N3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C19 H39 N O S2","retention index":"1.0918067","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C19 H39 N O S2, mfg=76.21, overall=76.21 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(740.5302, 1265.39)(741.5291, 823.19)(362.25412, 153869.25)(363.2565, 36050.867)(364.2658, 17430.383)(365.26935, 12620.41)(366.2723, 3628.52)(384.23853, 4751.6533)(385.2386, 3784.31)","Frequency":"32","Mass":"361.2463","Compound Name":"C19 H39 N O S2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C21 H47 N4 O3","retention index":"1.0927575","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C21 H47 N4 O3, mfg=64.82, overall=64.82 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(824.7658, 910.6767)(404.3726, 8787.504)(405.37363, 3506.58)(406.38245, 1765.3091)(421.3992, 991.26)(426.3583, 1880.03)","Frequency":"20","Mass":"403.3656","Compound Name":"C21 H47 N4 O3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"445.2677@1.0907878","retention index":"1.0907878","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(908.5699, 810.33)(909.5599, 1006.56)(446.277, 9919.311)(447.27655, 4824.9966)","Frequency":"12","Mass":"445.2677","Compound Name":"445.2677@1.0907878","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"gamma-Nonalactone","retention index":"1.1251279","quantified m/z":"","PubChem ID":"","KEGG ID":"C08501","Alignment Value":"","Annotations":"gamma-Nonalactone [ C9 H16 O2, mfg=47.09, db=50.57, overall=48.83, CAS ID=104-61-0, KEGG ID=C08501, METLIN ID=67023 ]","CAS Number":"104-61-0","ChEBI ID":"","CompositeSpectrum":"(313.23694, 3345.46)(330.26315, 8751.323)(331.2697, 5694.95)(157.12201, 5196.8105)(158.1213, 991.355)(139.1116, 7538.9736)(140.11525, 1809.945)(179.1062, 3413.96)","Frequency":"18","Mass":"156.1147","Compound Name":"gamma-Nonalactone","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"4,7,10,13-Hexadecatetraenoic acid","retention index":"1.0977863","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"4,7,10,13-Hexadecatetraenoic acid [ C16 H26 O2, mfg=77.77, db=77.70, overall=77.74, METLIN ID=35300 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(501.393, 2092.64)(251.19968, 7475.643)(252.20229, 1616.8457)(233.18855, 1199.27)(273.1836, 3123.66)(274.1867, 861.2)","Frequency":"18","Mass":"250.1926","Compound Name":"4,7,10,13-Hexadecatetraenoic acid","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"825.483@1.1123317","retention index":"1.1123317","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(826.4938, 921.47253)(827.50024, 715.13666)(828.5065, 1027.65)","Frequency":"4","Mass":"825.483","Compound Name":"825.483@1.1123317","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"833.746@1.0908495","retention index":"1.0908495","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(834.7532, 2254.2888)(835.75555, 1336.6338)(836.7593, 1039.9)","Frequency":"8","Mass":"833.746","Compound Name":"833.746@1.0908495","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C32 H52 S","retention index":"1.1024836","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C32 H52 S, mfg=77.38, overall=77.38 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(469.3876, 17937.691)(470.3887, 9223.56)(471.38974, 3575.355)(451.3745, 1957.5901)(486.4137, 1192.88)(491.37192, 4730.402)","Frequency":"32","Mass":"468.3807","Compound Name":"C32 H52 S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"192.115@1.1252834","retention index":"1.1252834","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(402.2671, 3030.0)(193.12248, 5381.468)(194.1264, 1567.935)(215.1051, 1232.3999)","Frequency":"8","Mass":"192.115","Compound Name":"192.115@1.1252834","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Okanin 4''-(4''''-acetyl-6''''-p-coumarylglucoside)","retention index":"1.1057636","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"Okanin 4''-(4''''-acetyl-6''''-p-coumarylglucoside) [ C32 H30 O14, mfg=90.56, db=90.52, overall=90.54, Lipid ID=LMPK12120159, METLIN ID=51963 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(639.17035, 4738.7637)(640.17444, 1732.8041)(641.1765, 767.4475)","Frequency":"16","Mass":"638.1631","Compound Name":"Okanin 4''-(4''''-acetyl-6''''-p-coumarylglucoside)","HMP ID":"","Ionization mode":"+","LMP ID":"LMPK12120159"},{"Metabolite":"7S,8S-dihydroxy-9Z,12Z,15Z-octadecatrienoic acid","retention index":"1.097548","quantified m/z":"","PubChem ID":"","KEGG ID":"C07357","Alignment Value":"","Annotations":"7S,8S-dihydroxy-9Z,12Z,15Z-octadecatrienoic acid [ C18 H30 O4, mfg=81.63, db=81.55, overall=81.59, KEGG ID=C07357, METLIN ID=35694 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(621.4343, 1970.9451)(638.456, 1500.82)(643.4193, 3124.93)(311.22153, 52504.117)(312.2237, 12823.516)(313.2328, 5067.34)(293.21097, 79635.37)(294.2138, 18898.773)(328.24774, 38540.984)(329.24973, 11443.861)(333.2047, 19104.383)(334.211, 10715.0)","Frequency":"34","Mass":"310.2141","Compound Name":"7S,8S-dihydroxy-9Z,12Z,15Z-octadecatrienoic acid","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"692.6472@1.0942184","retention index":"1.0942184","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(693.65216, 1541.32)(694.6491, 880.64667)","Frequency":"3","Mass":"692.6472","Compound Name":"692.6472@1.0942184","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"562.4037@1.128833","retention index":"1.128833","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(563.4211, 7670.742)(564.4257, 2495.61)","Frequency":"5","Mass":"562.4037","Compound Name":"562.4037@1.128833","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"411.2617@1.0940025","retention index":"1.0940025","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(840.5529, 817.19)(412.26886, 15842.125)(413.2708, 7893.6104)","Frequency":"19","Mass":"411.2617","Compound Name":"411.2617@1.0940025","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"663.6161@1.0984019","retention index":"1.0984019","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(664.6197, 1530.8207)(665.62317, 898.905)(666.619, 5216.6357)(667.6212, 1493.535)(668.61694, 467.21503)(646.61237, 6507.3315)(647.61633, 3101.3184)","Frequency":"14","Mass":"663.6161","Compound Name":"663.6161@1.0984019","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"4-oxo-9Z,11E,13E-octadecatrienoic acid","retention index":"1.1009626","quantified m/z":"","PubChem ID":"","KEGG ID":"C08319","Alignment Value":"","Annotations":"4-oxo-9Z,11E,13E-octadecatrienoic acid [ C18 H28 O3, mfg=76.35, db=76.26, overall=76.31, KEGG ID=C08319, METLIN ID=35858 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(585.4152, 2129.89)(607.3886, 1241.8534)(293.21066, 41623.383)(294.2123, 9907.532)(275.20026, 6871.5625)(276.19867, 3832.87)(310.23688, 1918.7559)(315.1957, 1175.88)","Frequency":"29","Mass":"292.2037","Compound Name":"4-oxo-9Z,11E,13E-octadecatrienoic acid","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"781.5278@1.1011045","retention index":"1.1011045","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(782.53314, 1695.3754)(783.53906, 1161.6713)(784.5459, 994.49396)","Frequency":"17","Mass":"781.5278","Compound Name":"781.5278@1.1011045","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"78.0464@1.099","retention index":"1.099","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(79.0536, 2027.57)","Frequency":"1","Mass":"78.0464","Compound Name":"78.0464@1.099","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C41 H86 Cl N2 O4","retention index":"1.0993708","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C41 H86 Cl N2 O4, mfg=64.23, overall=64.23 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(706.6209, 3122.2104)(707.6151, 3561.96)(708.6166, 1698.32)(688.6231, 7669.345)(689.62756, 3626.515)(690.6358, 8999.59)(728.6141, 3460.4133)(729.61554, 1579.2)(730.62744, 1888.355)","Frequency":"16","Mass":"705.6236","Compound Name":"C41 H86 Cl N2 O4","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"469.2702@1.1","retention index":"1.1","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(470.2775, 8056.21)(471.2817, 3116.0)","Frequency":"1","Mass":"469.2702","Compound Name":"469.2702@1.1","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"MG(0:0/22:2(13Z,16Z)/0:0)","retention index":"1.1036906","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"MG(0:0/22:2(13Z,16Z)/0:0) [ C25 H46 O4, mfg=42.91, db=12.03, overall=27.47, HMP ID=HMDB11553, METLIN ID=62336 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(838.7131, 539.33)(411.34555, 6545.4575)(412.3462, 2901.1074)(413.33487, 4084.6077)(433.33026, 5364.13)","Frequency":"31","Mass":"410.338","Compound Name":"MG(0:0/22:2(13Z,16Z)/0:0)","HMP ID":"HMDB11553","Ionization mode":"+","LMP ID":""},{"Metabolite":"C19 H39 N S2","retention index":"1.108086","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C19 H39 N S2, mfg=81.63, overall=81.63 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(691.5033, 1469.72)(708.53406, 1258.025)(346.25836, 53997.344)(347.26163, 15123.52)(348.26907, 4854.727)(368.24146, 6402.4927)(369.24146, 3230.6401)","Frequency":"29","Mass":"345.251","Compound Name":"C19 H39 N S2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"619.479@1.0976723","retention index":"1.0976723","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(620.48895, 5587.521)(621.48944, 2976.4915)(622.49023, 2641.8926)","Frequency":"14","Mass":"619.479","Compound Name":"619.479@1.0976723","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"DG(22:4(7Z,10Z,13Z,16Z)/22:2(13Z,16Z)/0:0)","retention index":"1.1028801","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=90.62, db=89.87, overall=90.25, HMP ID=HMDB07697, METLIN ID=59163 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(725.61035, 6082.1567)(726.6137, 3524.4814)(727.6148, 2079.466)(707.60114, 7688.9155)(708.60236, 4058.5298)(709.5915, 2009.457)(747.59204, 54359.38)(748.5957, 24893.898)(749.5987, 6828.535)(750.6014, 1625.6875)(751.6262, 396.71)","Frequency":"36","Mass":"724.6031","Compound Name":"DG(22:4(7Z,10Z,13Z,16Z)/22:2(13Z,16Z)/0:0)","HMP ID":"HMDB07697","Ionization mode":"+","LMP ID":""},{"Metabolite":"560.1307@1.111954","retention index":"1.111954","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(561.1386, 2398.5044)(562.14325, 1000.80664)(563.1495, 609.0333)","Frequency":"13","Mass":"560.1307","Compound Name":"560.1307@1.111954","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C34 H50 N6 O6 S","retention index":"1.100677","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C34 H50 N6 O6 S, mfg=90.55, overall=90.55 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(671.3569, 9145.9)(672.3617, 3906.8364)(673.365, 1568.7407)(674.3617, 372.675)","Frequency":"33","Mass":"670.3509","Compound Name":"C34 H50 N6 O6 S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"723.6059@1.0922968","retention index":"1.0922968","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(724.61383, 1816.7006)(725.6106, 889.44995)(706.5996, 2659.27)(741.6393, 101370.984)(746.5949, 12765.173)","Frequency":"17","Mass":"723.6059","Compound Name":"723.6059@1.0922968","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C35 H77 N14 O3","retention index":"1.1026303","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C35 H77 N14 O3, mfg=99.13, overall=99.13 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(742.63763, 422706.78)(743.64044, 198296.9)(744.64276, 49426.043)(745.6454, 9914.103)(764.6172, 983.2867)(765.61206, 613.7)","Frequency":"36","Mass":"741.6304","Compound Name":"C35 H77 N14 O3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"MG(18:0/0:0/0:0)","retention index":"1.1036855","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"MG(18:0/0:0/0:0) [ C21 H42 O4, mfg=99.45, db=99.40, overall=99.43, HMP ID=HMDB11131, METLIN ID=61993 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(739.6082, 22424.15)(740.6162, 17577.07)(359.31543, 358754.06)(360.31848, 87766.5)(361.3216, 13929.046)(362.32492, 3123.079)(341.3045, 78227.89)(342.3077, 18058.045)(343.30927, 3289.733)(344.3117, 938.955)(376.34186, 293278.44)(377.34494, 68161.18)(378.34836, 11825.283)(379.35187, 2050.2678)(381.29724, 142113.33)(382.3005, 33144.76)","Frequency":"36","Mass":"358.308","Compound Name":"MG(18:0/0:0/0:0)","HMP ID":"HMDB11131","Ionization mode":"+","LMP ID":""},{"Metabolite":"C18 H34 O","retention index":"1.1034911","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C18 H34 O, mfg=87.03, overall=87.03 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(555.5115, 666.89)(267.26794, 15423.427)(268.2711, 3349.3794)(269.27063, 1140.4786)(249.25737, 2870.336)(250.26106, 1108.6901)","Frequency":"36","Mass":"266.2608","Compound Name":"C18 H34 O","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"494.2576@1.1052226","retention index":"1.1052226","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(495.2659, 4101.283)(496.27213, 1991.1572)(497.27725, 1303.5281)(477.2566, 1377.46)(512.2972, 1123.09)","Frequency":"24","Mass":"494.2576","Compound Name":"494.2576@1.1052226","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"675.3076@1.1037425","retention index":"1.1037425","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(676.3155, 2488.29)(677.3217, 1025.5349)","Frequency":"3","Mass":"675.3076","Compound Name":"675.3076@1.1037425","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"739.6113@1.09993","retention index":"1.09993","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(740.6179, 25520.07)(741.6095, 704.645)(742.6085, 1627.73)(743.6208, 230.93)(757.6487, 807.99)(762.6021, 1885.63)","Frequency":"18","Mass":"739.6113","Compound Name":"739.6113@1.09993","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C32 H37 N 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37777.676)(411.2579, 10643.714)(412.2692, 0.0)(392.2404, 8375.95)(427.2748, 1701.6)(432.2379, 91958.18)(433.2419, 26078.35)","Frequency":"22","Mass":"409.246","Compound Name":"C21 H29 N8 O","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Loxtidine","retention index":"1.1108028","quantified m/z":"","PubChem ID":"","KEGG ID":"C11805","Alignment Value":"","Annotations":"Loxtidine [ C19 H29 N5 O2, mfg=59.80, db=59.67, overall=59.73, CAS ID=76956-02-0, KEGG ID=C11805, METLIN ID=69234 ]","CAS Number":"76956-02-0","ChEBI ID":"","CompositeSpectrum":"(719.4711, 878.64)(360.2375, 48955.395)(361.2404, 16789.178)(377.26578, 5800.09)","Frequency":"26","Mass":"359.2303","Compound Name":"Loxtidine","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C48 H85 N S","retention index":"1.1088941","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C48 H85 N S, mfg=74.70, overall=74.70 ]","CAS Number":"","ChEBI 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1155.6849)(761.6411, 703.49664)(372.31107, 14823.258)","Frequency":"16","Mass":"371.3039","Compound Name":"C21 H41 N O4","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"461.2616@1.1596166","retention index":"1.1596166","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(462.27036, 2096.7)(463.2708, 1296.71)(464.279, 1810.63)(444.25867, 21754.305)(445.25644, 8685.11)","Frequency":"3","Mass":"461.2616","Compound Name":"461.2616@1.1596166","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Strictosidine aglycone","retention index":"1.1083748","quantified m/z":"","PubChem ID":"","KEGG ID":"C03309","Alignment Value":"","Annotations":"Strictosidine aglycone [ C21 H24 N2 O4, mfg=76.89, db=76.53, overall=76.71, CAS ID=85925-13-9, KEGG ID=C03309, METLIN ID=64335 ]","CAS Number":"85925-13-9","ChEBI ID":"","CompositeSpectrum":"(369.18283, 17695.234)(370.18762, 5001.3926)(371.18854, 2264.3857)(351.1757, 1317.99)(386.20892, 19435.596)(387.21454, 5185.05)(388.2112, 1739.67)(391.16553, 1905.31)","Frequency":"32","Mass":"368.1754","Compound Name":"Strictosidine aglycone","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"727.6022@1.1169428","retention index":"1.1169428","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(728.60724, 3559.67)(729.6045, 1862.6942)(730.62506, 1433.2949)","Frequency":"12","Mass":"727.6022","Compound Name":"727.6022@1.1169428","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"461.3355@1.1112067","retention index":"1.1112067","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(462.3441, 8841.61)(463.34244, 5669.865)(464.3465, 3278.11)(479.3687, 2503.38)","Frequency":"16","Mass":"461.3355","Compound Name":"461.3355@1.1112067","HMP ID":"","Ionization 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overall=86.94 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(280.04855, 6919.9917)(281.0517, 1233.7675)(282.04843, 799.18396)","Frequency":"27","Mass":"279.0413","Compound Name":"C9 H13 N O7 S + 1.1103886","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Ferimzone","retention index":"1.1297677","quantified m/z":"","PubChem ID":"","KEGG ID":"C18579","Alignment Value":"","Annotations":"Ferimzone [ C15 H18 N4, mfg=58.21, db=58.18, overall=58.19, CAS ID=89269-64-7, KEGG ID=C18579, METLIN ID=72381 ]","CAS Number":"89269-64-7","ChEBI ID":"","CompositeSpectrum":"(526.33954, 1252.0233)(531.28784, 903.16504)(255.15895, 13939.758)(256.1688, 4219.746)(237.14824, 8006.543)(238.1506, 773.38)(272.18552, 12695.573)(273.18533, 4655.9116)","Frequency":"25","Mass":"254.1516","Compound Name":"Ferimzone","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"4-Dodecylphenol","retention index":"1.1330767","quantified m/z":"","PubChem ID":"","KEGG ID":"C14245","Alignment Value":"","Annotations":"4-Dodecylphenol [ C18 H30 O, mfg=81.64, db=81.56, overall=81.60, CAS ID=104-43-8, KEGG ID=C14245, METLIN ID=69906 ]","CAS Number":"104-43-8","ChEBI ID":"","CompositeSpectrum":"(263.23636, 5348.263)(264.24338, 1855.5045)(245.22588, 1825.166)(280.26328, 17482.625)(281.26593, 4235.915)(285.2191, 2002.55)","Frequency":"25","Mass":"262.2293","Compound Name":"4-Dodecylphenol","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"MG(0:0/20:2(11Z,14Z)/0:0)","retention index":"1.1227365","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"MG(0:0/20:2(11Z,14Z)/0:0) [ C23 H42 O4, mfg=47.30, db=47.26, overall=47.28, HMP ID=HMDB11544, METLIN ID=62328 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(765.6454, 676.46)(383.315, 11970.161)(384.31735, 4358.544)(385.30798, 2634.8179)","Frequency":"21","Mass":"382.3069","Compound Name":"MG(0:0/20:2(11Z,14Z)/0:0)","HMP ID":"HMDB11544","Ionization mode":"+","LMP ID":""},{"Metabolite":"Jasmonic acid","retention index":"1.1927333","quantified m/z":"","PubChem ID":"","KEGG ID":"C08491","Alignment Value":"","Annotations":"Jasmonic acid [ C12 H18 O3, mfg=47.60, db=39.61, overall=43.61, CAS ID=6894-38-8, Lipid ID=LMFA02020001, KEGG ID=C08491, METLIN ID=3345 ]","CAS Number":"6894-38-8","ChEBI ID":"","CompositeSpectrum":"(421.2599, 1792.015)(438.2843, 5671.33)(439.3, 2073.52)(443.244, 866.1)(211.13292, 19952.654)(212.13959, 3674.9539)(213.1343, 9805.3)(214.1284, 1687.88)(215.1303, 1734.64)(193.12225, 12876.385)(228.15771, 1465.8334)(233.1167, 2938.67)","Frequency":"27","Mass":"210.1256","Compound Name":"Jasmonic acid","HMP ID":"","Ionization mode":"+","LMP ID":"LMFA02020001"},{"Metabolite":"C17 H39 N4 O3","retention index":"1.1331948","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C17 H39 N4 O3, mfg=75.41, overall=75.41 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(712.6401, 847.73)(348.30972, 12659.145)(349.31195, 3512.1238)","Frequency":"22","Mass":"347.303","Compound Name":"C17 H39 N4 O3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"222.1618@1.1149958","retention index":"1.1149958","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(445.33014, 3053.125)(223.16902, 11866.19)(224.17247, 2225.385)(205.15717, 1794.4767)(240.1942, 1365.55)(245.15024, 1841.35)","Frequency":"31","Mass":"222.1618","Compound Name":"222.1618@1.1149958","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"452.3131@1.1725311","retention index":"1.1725311","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(453.32056, 2884.98)(435.3141, 2295.78)(470.34802, 8048.532)(471.3616, 5533.187)(472.3564, 6359.74)","Frequency":"5","Mass":"452.3131","Compound Name":"452.3131@1.1725311","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C27 H47 N S","retention index":"1.118289","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C27 H47 N S, mfg=66.50, overall=66.50 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(418.3501, 9453.371)(419.35266, 3630.204)(435.3808, 1317.12)","Frequency":"22","Mass":"417.3435","Compound Name":"C27 H47 N S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"383.2302@1.1107485","retention index":"1.1107485","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(384.23782, 12482.648)(385.24078, 5187.94)","Frequency":"14","Mass":"383.2302","Compound Name":"383.2302@1.1107485","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"441.2361@1.1236916","retention index":"1.1236916","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI 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3098.9734)(735.5422, 1775.2465)(736.5461, 1609.2994)(737.5513, 920.065)(716.5313, 5353.11)(717.5347, 2590.61)(718.5182, 1535.82)(756.52075, 952.02875)(757.5332, 2034.18)","Frequency":"25","Mass":"733.5317","Compound Name":"C51 H72 Cl N","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C36 H75 Cl2 N10","retention index":"1.1197988","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C36 H75 Cl2 N10, mfg=47.59, overall=47.59 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(718.56274, 5867.0317)","Frequency":"22","Mass":"717.5565","Compound Name":"C36 H75 Cl2 N10","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"762.4752@1.123","retention index":"1.123","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(763.4823, 1270.27)(780.5091, 1681.44)","Frequency":"1","Mass":"762.4752","Compound Name":"762.4752@1.123","HMP ID":"","Ionization 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Number":"","ChEBI ID":"","CompositeSpectrum":"(554.453, 9387.847)(555.4517, 3824.5564)(556.4502, 4943.9297)","Frequency":"9","Mass":"553.4546","Compound Name":"553.4546@1.1145568","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"873.7769@1.1131074","retention index":"1.1131074","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(874.78406, 10726.437)(875.78784, 6283.6514)(876.7927, 3047.4211)(877.7977, 1233.0187)","Frequency":"23","Mass":"873.7769","Compound Name":"873.7769@1.1131074","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"520.4125@1.1267763","retention index":"1.1267763","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(521.4192, 7928.8794)(522.4203, 3696.7388)(523.42914, 2288.084)(503.4064, 5462.87)(543.4009, 3024.71)","Frequency":"18","Mass":"520.4125","Compound 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16455.064)(282.25034, 3589.125)(263.2367, 3693.48)(264.2392, 1042.15)(303.23126, 10163.875)(304.23477, 3205.7363)","Frequency":"35","Mass":"280.2401","Compound Name":"Chaulmoogric acid","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"290.1877@1.1252927","retention index":"1.1252927","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(581.3802, 1502.47)(603.3677, 1027.38)(291.19504, 11271.788)(292.19647, 3110.902)(293.2037, 29013.9)(294.2096, 4705.98)(273.1836, 2608.66)","Frequency":"15","Mass":"290.1877","Compound Name":"290.1877@1.1252927","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C26 H50 N6 O3","retention index":"1.1122506","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C26 H50 N6 O3, mfg=62.17, overall=62.17 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(495.40347, 4164.2935)(496.41757, 2043.5065)(497.4165, 2755.46)(512.4279, 3352.13)(513.4303, 1663.13)(517.3868, 4872.587)(518.403, 2885.55)","Frequency":"25","Mass":"494.396","Compound Name":"C26 H50 N6 O3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C38 H77 N4 O4 S","retention index":"1.1231338","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C38 H77 N4 O4 S, mfg=95.41, overall=95.41 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(686.5735, 31459.49)(687.57623, 13293.516)(688.5758, 5751.9727)(689.5765, 1862.9224)(708.5508, 1019.69995)","Frequency":"33","Mass":"685.5667","Compound Name":"C38 H77 N4 O4 S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"507.4615@1.1251622","retention index":"1.1251622","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(508.46652, 2709.0083)(509.4659, 1251.2401)(510.4818, 797.1)","Frequency":"14","Mass":"507.4615","Compound 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(22Z)-1?-hydroxy-22,23-didehydrocholecalciferol","retention index":"1.1040775","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"(22Z)-1?-hydroxy-22,23-didehydrovitamin D3 / (22Z)-1?-hydroxy-22,23-didehydrocholecalciferol [ C27 H42 O2, mfg=61.21, db=61.20, overall=61.21, Lipid ID=LMST03020151, METLIN ID=42090 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(814.6708, 836.805)(815.6751, 584.56)(399.3263, 15548.285)(400.3296, 5384.2793)(401.3386, 3779.58)","Frequency":"22","Mass":"398.3185","Compound Name":"(22Z)-1?-hydroxy-22,23-didehydrovitamin D3 / (22Z)-1?-hydroxy-22,23-didehydrocholecalciferol","HMP ID":"","Ionization mode":"+","LMP ID":"LMST03020151"},{"Metabolite":"530.315@1.1263297","retention index":"1.1263297","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(531.32294, 5044.24)(553.3055, 962.91)","Frequency":"4","Mass":"530.315","Compound 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15614.131)(393.23358, 9832.7)(409.25552, 22960.227)(410.2568, 39106.99)(414.21103, 2112.6965)","Frequency":"10","Mass":"391.2223","Compound Name":"C19 H29 N5 O4","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"531.3779@1.1687552","retention index":"1.1687552","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1080.796, 2194.25)(1081.801, 1347.26)(1082.7993, 707.46)(532.3859, 6100.695)(533.38763, 3301.7966)(534.39844, 2390.67)(554.3629, 1320.07)","Frequency":"6","Mass":"531.3779","Compound Name":"531.3779@1.1687552","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Ubiquinone (Q2)","retention index":"1.1329608","quantified m/z":"","PubChem ID":"","KEGG ID":"C00399","Alignment Value":"","Annotations":"Ubiquinone (Q2) [ C19 H26 O4, mfg=60.59, db=60.51, overall=60.55, CAS ID=606-06-4, KEGG ID=C00399, METLIN ID=226 ]","CAS Number":"606-06-4","ChEBI 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1016.728)(498.45, 994.55)","Frequency":"8","Mass":"495.4618","Compound Name":"495.4618@1.1132843","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"364.1887@1.1777319","retention index":"1.1777319","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(365.1956, 12829.706)(366.19717, 4178.8257)(347.1851, 11022.78)(348.1908, 3384.72)(382.2207, 3969.3)","Frequency":"6","Mass":"364.1887","Compound Name":"364.1887@1.1777319","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"296.1263@1.1286856","retention index":"1.1286856","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(297.13348, 10698.053)(298.1375, 2283.0127)(314.16113, 1416.9249)","Frequency":"23","Mass":"296.1263","Compound Name":"296.1263@1.1286856","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Spergualin + 1.1258513","retention index":"1.1258513","quantified m/z":"","PubChem ID":"","KEGG ID":"C16747","Alignment Value":"","Annotations":"Spergualin [ C17 H37 N7 O4, mfg=67.63, db=52.60, overall=60.12, CAS ID=80902-43-8, KEGG ID=C16747, METLIN ID=71307 ]","CAS Number":"80902-43-8","ChEBI ID":"","CompositeSpectrum":"(404.30008, 39575.31)(405.3034, 11692.072)(406.31134, 6053.24)(386.28848, 35895.176)(387.29175, 11182.22)(421.33075, 2981.1216)(426.28467, 1785.95)","Frequency":"22","Mass":"403.2926","Compound Name":"Spergualin + 1.1258513","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C26 H56 Cl N5 S","retention index":"1.1287642","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C26 H56 Cl N5 S, mfg=71.32, overall=71.32 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(506.40305, 9472.84)(507.40326, 3870.8066)(508.39868, 3344.142)(488.39148, 4943.073)(489.3951, 4213.8)(523.43304, 2218.5266)(528.38916, 2598.1802)","Frequency":"31","Mass":"505.3963","Compound Name":"C26 H56 Cl N5 S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Traumatic Acid","retention index":"1.1800236","quantified m/z":"","PubChem ID":"","KEGG ID":"C16308","Alignment Value":"","Annotations":"Traumatic Acid [ C12 H20 O4, mfg=75.90, db=58.47, overall=67.19, CAS ID=6402-36-4, Lipid ID=LMFA01170002, KEGG ID=C16308, HMP ID=HMDB00933, METLIN ID=5882 ]","CAS Number":"6402-36-4","ChEBI ID":"","CompositeSpectrum":"(457.28094, 1960.01)(474.30554, 5529.939)(475.30756, 2505.173)(479.26367, 1113.4034)(229.1436, 23134.914)(230.14484, 5056.1167)(231.13933, 2773.5276)(211.1331, 19081.24)(212.1404, 2616.78)(246.16959, 5064.962)(251.12744, 5878.366)(252.12881, 2343.284)(253.1134, 1536.5)","Frequency":"32","Mass":"228.1362","Compound Name":"Traumatic Acid","HMP ID":"HMDB00933","Ionization mode":"+","LMP ID":"LMFA01170002"},{"Metabolite":"C17 H36 O3","retention index":"1.1244005","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C17 H36 O3, mfg=96.20, overall=96.20 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(289.2732, 14767.691)(290.2768, 3107.5322)(291.2791, 756.04)(306.29974, 15870.306)(307.30286, 3435.4697)(308.2945, 3891.743)(311.25436, 2029.6299)","Frequency":"36","Mass":"288.266","Compound Name":"C17 H36 O3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Ceramide (d18:1/16:0)","retention index":"1.1261863","quantified m/z":"","PubChem ID":"","KEGG ID":"C00195","Alignment Value":"","Annotations":"Ceramide (d18:1/16:0) [ C34 H67 N O3, mfg=68.64, db=68.64, overall=68.64, CAS ID=104404-17-3, KEGG ID=C00195, HMP ID=HMDB04949, METLIN ID=7202 ]","CAS Number":"104404-17-3","ChEBI ID":"","CompositeSpectrum":"(538.51874, 6327.26)(539.52167, 2523.3875)(540.5302, 1725.158)(520.5073, 2805.9275)(521.51025, 1516.5953)(560.4981, 1179.6925)","Frequency":"31","Mass":"537.5116","Compound Name":"Ceramide (d18:1/16:0)","HMP ID":"HMDB04949","Ionization mode":"+","LMP ID":""},{"Metabolite":"17-Ethynyl-10-hydroxy-19-nortestosterone","retention index":"1.1299831","quantified m/z":"","PubChem ID":"","KEGG ID":"C14670","Alignment Value":"","Annotations":"17-Ethynyl-10-hydroxy-19-nortestosterone [ C20 H26 O3, mfg=66.89, db=66.78, overall=66.83, CAS ID=1236-00-6, KEGG ID=C14670, METLIN ID=70248 ]","CAS Number":"1236-00-6","ChEBI ID":"","CompositeSpectrum":"(629.3872, 1346.4075)(630.3851, 1015.13)(631.3989, 1076.65)(646.4102, 2192.6)(315.19522, 18291.492)(316.19803, 6299.7754)(337.1812, 1959.92)","Frequency":"31","Mass":"314.188","Compound Name":"17-Ethynyl-10-hydroxy-19-nortestosterone","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"769.5871@1.125632","retention index":"1.125632","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(770.5939, 6546.545)(771.5985, 3171.5178)(772.60706, 2906.808)(773.6109, 1252.91)(774.618, 1887.69)","Frequency":"15","Mass":"769.5871","Compound Name":"769.5871@1.125632","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"585.4087@1.121237","retention index":"1.121237","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(586.42816, 9369.672)(587.4285, 5072.7617)(588.42737, 4390.2227)(589.4118, 1208.7)(603.45557, 3852.24)(604.4625, 2943.7852)(605.4433, 2633.76)","Frequency":"7","Mass":"585.4087","Compound Name":"585.4087@1.121237","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"695.6411@1.128","retention index":"1.128","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(696.6487, 1444.3)(718.6302, 4007.04)(719.6318, 2468.0)(720.6322, 1097.31)","Frequency":"1","Mass":"695.6411","Compound Name":"695.6411@1.128","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"320.1979@1.1095724","retention index":"1.1095724","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(321.20502, 3895.5723)(322.2022, 1563.0375)(323.2094, 4754.2)","Frequency":"4","Mass":"320.1979","Compound Name":"320.1979@1.1095724","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"17-Propylestra-1,3,5(10)-triene-3,17beta-diol diacetate","retention index":"1.1271217","quantified m/z":"","PubChem ID":"","KEGG ID":"C14947","Alignment Value":"","Annotations":"17-Propylestra-1,3,5(10)-triene-3,17beta-diol diacetate [ C25 H34 O4, mfg=75.45, db=75.42, overall=75.44, KEGG ID=C14947, METLIN ID=70447 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(814.5207, 752.6575)(819.4751, 738.63)(399.2502, 216817.19)(400.25436, 44262.266)(401.2578, 9298.989)(402.26352, 2731.2468)(421.23132, 6649.1636)(422.22797, 2127.5552)","Frequency":"36","Mass":"398.2431","Compound Name":"17-Propylestra-1,3,5(10)-triene-3,17beta-diol diacetate","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"753.4698@1.147398","retention index":"1.147398","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(754.47424, 2459.673)(755.4782, 1274.4513)(756.4886, 1068.3267)","Frequency":"16","Mass":"753.4698","Compound Name":"753.4698@1.147398","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C21 H40 O5","retention index":"1.1279825","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C21 H40 O5, mfg=97.49, overall=97.49 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(373.29446, 107790.97)(374.29776, 28739.283)(375.29636, 10167.64)(355.28384, 222673.5)(356.28656, 58193.81)(357.29517, 13053.077)(390.32074, 164439.47)(391.32416, 41142.816)(392.3252, 8808.822)(393.33057, 1672.3044)(395.2762, 70805.59)(396.27917, 20778.139)(397.2841, 9973.606)","Frequency":"36","Mass":"372.2871","Compound Name":"C21 H40 O5","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C10 H19 Cl O S2","retention index":"1.1305921","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C10 H19 Cl O S2, mfg=68.86, overall=34.43 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(255.06517, 19968.143)(256.06918, 3328.1355)(257.05746, 12747.036)(258.06094, 1461.1055)","Frequency":"19","Mass":"254.0578","Compound Name":"C10 H19 Cl O S2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"780.4999@1.1257378","retention index":"1.1257378","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(781.50836, 1908.2653)(782.5246, 2070.1)(798.5337, 3543.64)(799.5365, 1828.2074)(800.541, 915.3433)(803.4894, 1369.2849)(804.4913, 1197.81)","Frequency":"11","Mass":"780.4999","Compound Name":"780.4999@1.1257378","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"459.3178@1.1294568","retention index":"1.1294568","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(460.32578, 6447.841)(461.32617, 3558.0571)(442.3185, 2499.29)(477.35742, 2177.28)","Frequency":"17","Mass":"459.3178","Compound Name":"459.3178@1.1294568","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"448.3179@1.120718","retention index":"1.120718","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(449.32654, 3666.3867)(450.3298, 2767.38)(431.3146, 9461.67)(432.3067, 4516.61)(471.3083, 2230.12)","Frequency":"6","Mass":"448.3179","Compound Name":"448.3179@1.120718","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"473.2259@1.1651677","retention index":"1.1651677","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(474.23456, 9950.81)(475.23785, 2953.7905)(456.2245, 2303.12)","Frequency":"11","Mass":"473.2259","Compound Name":"473.2259@1.1651677","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C15 H33 Cl N3 O4","retention index":"1.1242573","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C15 H33 Cl N3 O4, mfg=69.63, overall=69.63 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(355.22443, 18718.777)(356.22733, 4919.9087)(357.21408, 4766.8306)","Frequency":"25","Mass":"354.2171","Compound Name":"C15 H33 Cl N3 O4","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"523.4942@1.1272256","retention index":"1.1272256","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(524.501, 1734.7375)(525.50037, 993.53)(506.48935, 1176.6799)","Frequency":"4","Mass":"523.4942","Compound Name":"523.4942@1.1272256","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"26-Hydroxycastasterone","retention index":"1.133569","quantified m/z":"","PubChem ID":"","KEGG ID":"C19873","Alignment Value":"","Annotations":"26-Hydroxycastasterone [ C28 H48 O6, mfg=47.31, db=54.38, overall=50.85, KEGG ID=C19873, METLIN ID=73405 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(481.35168, 3071.268)(482.3455, 1974.0101)(463.3413, 2637.36)(498.37778, 4793.3037)(499.37656, 1806.1699)(500.3911, 3644.24)(503.33392, 2946.926)","Frequency":"11","Mass":"480.3441","Compound Name":"26-Hydroxycastasterone","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"511.4563@1.1089655","retention index":"1.1089655","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(512.46606, 1810.7999)(513.4644, 796.66)(494.45267, 4352.04)(495.4564, 2012.7035)(534.4438, 1767.06)","Frequency":"4","Mass":"511.4563","Compound Name":"511.4563@1.1089655","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"668.5382@1.1292306","retention index":"1.1292306","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(669.54553, 2383.1064)(651.532, 1603.91)(686.5733, 22992.93)(687.5766, 8588.46)(688.5745, 5040.93)(689.5749, 1616.76)(691.5295, 5466.6636)(692.5288, 3087.157)(693.5218, 1479.8667)","Frequency":"12","Mass":"668.5382","Compound Name":"668.5382@1.1292306","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"755.6128@1.1304907","retention index":"1.1304907","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(756.6212, 4763.4927)(757.6237, 2356.4868)(758.6243, 1452.9972)","Frequency":"30","Mass":"755.6128","Compound Name":"755.6128@1.1304907","HMP 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ID":""},{"Metabolite":"MG(0:0/18:3(6Z,9Z,12Z)/0:0)","retention index":"1.131286","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"MG(0:0/18:3(6Z,9Z,12Z)/0:0) [ C21 H36 O4, mfg=44.13, db=55.24, overall=49.69, HMP ID=HMDB11539, METLIN ID=62323 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(705.5328, 1099.73)(722.5602, 1281.85)(353.26746, 63796.13)(354.27322, 29387.568)(370.29385, 18889.396)(371.3008, 9038.871)(375.24945, 3239.712)","Frequency":"24","Mass":"352.2603","Compound Name":"MG(0:0/18:3(6Z,9Z,12Z)/0:0)","HMP ID":"HMDB11539","Ionization mode":"+","LMP ID":""},{"Metabolite":"471.3539@1.1293588","retention index":"1.1293588","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(472.36197, 4812.444)(473.3623, 2892.0312)(474.3539, 5160.5435)(475.3404, 1066.02)(454.35168, 2291.09)(489.3908, 2797.34)(494.34854, 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Number":"550-24-3","ChEBI ID":"","CompositeSpectrum":"(606.4001, 1473.7866)(611.3503, 831.8)(295.19025, 12302.315)(296.19073, 3507.5466)(297.1977, 2881.68)(277.17896, 10215.43)(278.1805, 2690.9924)(317.17456, 3022.6965)","Frequency":"31","Mass":"294.183","Compound Name":"Embelin","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"479.418@1.1339947","retention index":"1.1339947","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(480.42795, 6751.72)(481.42838, 2629.0735)","Frequency":"3","Mass":"479.418","Compound Name":"479.418@1.1339947","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"12-trans-Hydroxy juvenile hormone III","retention index":"1.1292775","quantified m/z":"","PubChem ID":"","KEGG ID":"C16508","Alignment Value":"","Annotations":"12-trans-Hydroxy juvenile hormone III [ C16 H26 O4, mfg=47.34, db=20.42, overall=33.88, CAS ID=, KEGG ID=C16508, METLIN ID=64604 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(565.3731, 2247.63)(283.1897, 11124.729)(284.18796, 4193.6724)(285.18436, 3221.7817)(265.1789, 3629.9702)(300.2143, 9972.654)(301.21716, 6050.15)(305.17456, 2634.434)","Frequency":"25","Mass":"282.1821","Compound Name":"12-trans-Hydroxy juvenile hormone III","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"665.5561@1.1322609","retention index":"1.1322609","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(666.56323, 2145.6125)(667.5655, 1162.7078)(668.5821, 6387.25)(669.5833, 3188.93)(648.5517, 2952.295)(649.54816, 1220.235)(650.567, 2146.83)(651.5697, 548.35)(652.5827, 1274.71)","Frequency":"15","Mass":"665.5561","Compound Name":"665.5561@1.1322609","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"484.32@1.132","retention index":"1.132","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment 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ID":"","CompositeSpectrum":"(475.2342, 1543.675)(227.12816, 8567.623)(228.13019, 1791.1346)(229.11786, 590.92505)(209.1178, 4600.54)(210.1157, 1002.64)(244.15466, 3416.2588)(245.1502, 2309.63)","Frequency":"13","Mass":"226.1206","Compound Name":"226.1206@1.1348252","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C14 H14 N4","retention index":"1.133281","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C14 H14 N4, mfg=86.93, overall=86.93 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(477.24844, 1083.12)(239.12904, 26862.123)(240.13219, 4761.787)(221.11755, 1422.04)(261.11105, 3414.9126)(262.114, 1384.0468)","Frequency":"29","Mass":"238.1217","Compound Name":"C14 H14 N4","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"PGC2","retention index":"1.1480751","quantified m/z":"","PubChem ID":"","KEGG ID":"C05955","Alignment Value":"","Annotations":"PGC2 [ C20 H30 O4, mfg=80.35, db=56.49, overall=68.42, CAS ID=49825-91-4, Lipid ID=LMFA03010133, KEGG ID=C05955, METLIN ID=3467 ]","CAS Number":"49825-91-4","ChEBI ID":"","CompositeSpectrum":"(669.4298, 1043.21)(686.45337, 1136.76)(691.4108, 608.35)(692.394, 759.81)(335.22025, 23706.064)(336.2219, 7825.7275)(317.21048, 15038.211)(318.21246, 3306.455)(352.24792, 8246.22)(357.2061, 8381.504)(358.21744, 4420.84)","Frequency":"24","Mass":"334.2122","Compound Name":"PGC2","HMP ID":"","Ionization mode":"+","LMP ID":"LMFA03010133"},{"Metabolite":"Debneyol","retention index":"1.1282991","quantified m/z":"","PubChem ID":"","KEGG ID":"C09653","Alignment Value":"","Annotations":"Debneyol [ C15 H26 O2, mfg=51.51, db=51.04, overall=51.28, CAS ID=99694-82-3, KEGG ID=C09653, METLIN ID=67861 ]","CAS Number":"99694-82-3","ChEBI ID":"","CompositeSpectrum":"(477.39096, 3979.1348)(494.4174, 2375.69)(499.3753, 1815.22)(239.19936, 2697.3875)(240.1962, 1296.74)(221.1893, 1513.87)(256.2265, 5183.136)(257.2261, 1509.202)(261.18317, 1776.444)","Frequency":"12","Mass":"238.1925","Compound Name":"Debneyol","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C18 H47 N10 O","retention index":"1.1323551","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C18 H47 N10 O, mfg=47.47, overall=47.47 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(861.7747, 985.91)(862.7843, 739.52)(420.40308, 3220.5496)(421.40552, 1228.2925)(422.38605, 1636.025)(442.3824, 1229.75)","Frequency":"23","Mass":"419.3969","Compound Name":"C18 H47 N10 O","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"236.1771@1.1321733","retention index":"1.1321733","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(473.36118, 3001.3928)(490.3834, 3013.84)(495.3472, 1423.155)(237.18376, 4144.8164)(238.18312, 1257.0374)(219.1741, 2093.02)(259.1667, 1958.17)","Frequency":"18","Mass":"236.1771","Compound 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1551.1113)","Frequency":"14","Mass":"311.318","Compound Name":"311.318@1.1311879","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"180.1512@1.1272368","retention index":"1.1272368","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(383.2855, 1838.61)(181.15826, 3169.3992)(182.15831, 961.27625)(163.14761, 4883.275)(164.14885, 707.57)(198.1851, 13276.134)(199.19066, 3753.4495)(203.14238, 1778.165)","Frequency":"18","Mass":"180.1512","Compound Name":"180.1512@1.1272368","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"670.636@1.1403122","retention index":"1.1403122","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(671.6433, 6843.865)(672.64014, 3852.3599)(673.6597, 27109.066)(674.663, 12715.13)","Frequency":"2","Mass":"670.636","Compound Name":"670.636@1.1403122","HMP ID":"","Ionization 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2070.5886)","Frequency":"29","Mass":"459.2623","Compound Name":"Militarinone A","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"214.1571@1.1428143","retention index":"1.1428143","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(446.3443, 2952.27)(451.30685, 2814.795)(215.16449, 5231.189)(216.16292, 2588.865)(217.15941, 2055.46)(197.1537, 9621.63)(198.1538, 2173.13)(232.19049, 3460.4788)(233.1897, 3185.37)(237.1481, 3318.42)","Frequency":"12","Mass":"214.1571","Compound Name":"214.1571@1.1428143","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"818.2168@1.143","retention index":"1.143","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(819.2241, 958.04)(820.2225, 585.81)","Frequency":"1","Mass":"818.2168","Compound Name":"818.2168@1.143","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"595.1616@1.143","retention index":"1.143","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(596.1689, 1034.16)(597.1711, 575.65)","Frequency":"1","Mass":"595.1616","Compound Name":"595.1616@1.143","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C12 H26 O3","retention index":"1.1424772","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C12 H26 O3, mfg=90.04, overall=90.04 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(219.19554, 31094.68)(220.1991, 4349.9487)(221.1928, 1373.0745)(236.22186, 18730.844)(237.2244, 3201.7324)(238.2187, 1487.793)(241.17949, 9236.0205)(242.18071, 2132.924)","Frequency":"36","Mass":"218.1883","Compound Name":"C12 H26 O3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"821.4958@1.1397042","retention index":"1.1397042","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment 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6382.2935)(366.3344, 2197.662)","Frequency":"35","Mass":"346.308","Compound Name":"C18 H40 N3 O3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C22 H52 Cl N9","retention index":"1.1428208","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C22 H52 Cl N9, mfg=70.05, overall=70.05 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(478.40878, 5879.641)(479.412, 2210.5657)(480.4165, 1866.7001)(460.39838, 8308.6455)(461.40082, 4017.52)(462.4116, 906.57)(500.39172, 2245.9248)(501.3984, 1459.29)","Frequency":"33","Mass":"477.4028","Compound Name":"C22 H52 Cl N9","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C18 H31 N5 O3","retention index":"1.1436117","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C18 H31 N5 O3, mfg=47.56, overall=47.56 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(731.48773, 1172.7133)(748.5212, 1191.12)(749.5234, 1125.76)(753.4736, 1133.8916)(366.24817, 22075.164)(367.2483, 12676.32)(368.24417, 5308.886)(383.27637, 1965.1533)","Frequency":"35","Mass":"365.2413","Compound Name":"C18 H31 N5 O3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"455.2154@1.1995047","retention index":"1.1995047","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(456.2231, 3516.0383)(457.23575, 2070.7642)","Frequency":"6","Mass":"455.2154","Compound Name":"455.2154@1.1995047","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C42 H72 Cl N3 O","retention index":"1.148583","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C42 H72 Cl N3 O, mfg=71.96, overall=71.96 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(670.54285, 7030.4077)(671.54474, 3338.0813)(672.54004, 4742.4575)(673.5443, 2247.82)(674.56433, 1985.825)","Frequency":"37","Mass":"669.5356","Compound Name":"C42 H72 Cl N3 O","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Quinolin-2-ol","retention index":"1.1438377","quantified m/z":"","PubChem ID":"","KEGG ID":"C06338","Alignment Value":"","Annotations":"Quinolin-2-ol [ C9 H7 N O, mfg=90.84, db=90.83, overall=90.83, CAS ID=70254-42-1, KEGG ID=C06338, METLIN ID=66376 ]","CAS Number":"70254-42-1","ChEBI ID":"","CompositeSpectrum":"(291.1172, 943.45)(146.05988, 55658.766)(147.06494, 7254.1113)(148.07027, 965.1786)","Frequency":"36","Mass":"145.0526","Compound Name":"Quinolin-2-ol","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Tutin","retention index":"1.1476514","quantified m/z":"","PubChem ID":"","KEGG ID":"C09570","Alignment Value":"","Annotations":"Tutin [ C15 H18 O6, mfg=79.97, db=79.87, overall=79.92, CAS ID=2571-22-4, KEGG ID=C09570, METLIN ID=67812 ]","CAS Number":"2571-22-4","ChEBI ID":"","CompositeSpectrum":"(295.11752, 9790.734)(296.1219, 2044.0131)(277.104, 2215.9302)(312.1471, 790.53)","Frequency":"33","Mass":"294.11","Compound Name":"Tutin","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C22 H49 N4 S2","retention index":"1.1458447","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C22 H49 N4 S2, mfg=83.76, overall=83.76 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(434.34665, 15281.737)(435.3497, 5192.8813)(436.34818, 3252.522)(456.33, 4232.3)","Frequency":"35","Mass":"433.3396","Compound Name":"C22 H49 N4 S2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"527.3462@1.1352282","retention index":"1.1352282","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(528.3512, 3628.1326)(529.3504, 1908.4601)","Frequency":"4","Mass":"527.3462","Compound Name":"527.3462@1.1352282","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C22 H37 N8 O2","retention index":"1.1527333","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C22 H37 N8 O2, mfg=56.67, overall=56.67 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(446.31183, 6296.582)(447.3106, 2685.8533)(463.3394, 2498.63)(468.289, 1468.17)","Frequency":"33","Mass":"445.3044","Compound Name":"C22 H37 N8 O2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Stearamide","retention index":"1.1336201","quantified m/z":"","PubChem ID":"","KEGG ID":"C13846","Alignment Value":"","Annotations":"Stearamide [ C18 H37 N O, mfg=49.39, db=49.30, overall=49.35, CAS ID=124-26-5, Lipid ID=LMFA08010003, KEGG ID=C13846, METLIN ID=34494 ]","CAS Number":"124-26-5","ChEBI ID":"","CompositeSpectrum":"(284.29428, 7895.554)(285.2922, 2504.1677)","Frequency":"22","Mass":"283.2871","Compound Name":"Stearamide","HMP ID":"","Ionization mode":"+","LMP ID":"LMFA08010003"},{"Metabolite":"323.3182@1.1426319","retention index":"1.1426319","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(647.6437, 6212.3013)(648.6371, 5729.6)(649.6427, 2926.68)(669.6246, 760.04)(324.3252, 1531.3398)(325.3236, 783.33)","Frequency":"8","Mass":"323.3182","Compound Name":"323.3182@1.1426319","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C17 H38 Cl N6","retention index":"1.1459385","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C17 H38 Cl N6, mfg=67.93, overall=67.93 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(723.5715, 568.39)(362.28973, 9398.92)(363.29663, 2822.7031)(364.28665, 3857.04)","Frequency":"30","Mass":"361.2823","Compound Name":"C17 H38 Cl N6","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"412.1871@1.1859615","retention index":"1.1859615","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(413.19507, 4678.752)(414.20746, 2343.78)(395.189, 2052.0)","Frequency":"5","Mass":"412.1871","Compound Name":"412.1871@1.1859615","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C18 H37 N O4","retention index":"1.1500663","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C18 H37 N O4, mfg=95.18, overall=95.18 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(663.5511, 851.06)(332.27942, 4422674.5)(333.28445, 915097.0)(334.28958, 143289.66)(335.2947, 47855.387)","Frequency":"37","Mass":"331.2723","Compound Name":"C18 H37 N O4","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C14 H24 O3","retention index":"1.1436012","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C14 H24 O3, mfg=58.53, overall=58.53 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(481.35382, 2325.204)(498.3786, 2699.46)(499.3727, 1721.4)(503.33273, 2935.8025)(241.17986, 8251.87)(242.17967, 2178.6426)(258.2055, 1570.9478)(259.2055, 1342.43)(263.16238, 2482.4343)","Frequency":"26","Mass":"240.1725","Compound Name":"C14 H24 O3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C11 H18","retention index":"1.1555248","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C11 H18, mfg=85.73, overall=85.73 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(301.2901, 688.72)(151.1478, 12659.648)(152.15099, 1790.6747)(173.1315, 4479.025)(174.1377, 1240.97)","Frequency":"32","Mass":"150.1405","Compound Name":"C11 H18","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C4 H8","retention index":"1.121272","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C4 H8, mfg=47.61, overall=47.61 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(113.13252, 3455.56)(57.06952, 4531.6436)(79.053825, 1454.445)","Frequency":"22","Mass":"56.0626","Compound Name":"C4 H8","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"216.1009@1.1487509","retention 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ID":"C19310","Alignment Value":"","Annotations":"4-Vinylcyclohexene [ C8 H12, mfg=87.31, db=87.31, overall=87.31, CAS ID=100-40-3, KEGG ID=C19310, METLIN ID=73021 ]","CAS Number":"100-40-3","ChEBI ID":"","CompositeSpectrum":"(217.19496, 802.37335)(234.2192, 776.73)(109.10103, 35843.082)(110.104126, 3462.1958)","Frequency":"33","Mass":"108.0937","Compound Name":"4-Vinylcyclohexene","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Vernolic acid + 1.1473087","retention index":"1.1473087","quantified m/z":"","PubChem ID":"","KEGG ID":"C08368","Alignment Value":"","Annotations":"Vernolic acid [ C18 H32 O3, mfg=99.69, db=99.69, overall=99.69, CAS ID=503-07-1, Lipid ID=LMFA01070017, KEGG ID=C08368, METLIN ID=3424 ]","CAS Number":"503-07-1","ChEBI ID":"","CompositeSpectrum":"(297.2424, 613919.0)(298.24557, 118461.57)(299.24976, 16403.316)(300.25345, 2740.4558)(314.26907, 3238.893)","Frequency":"36","Mass":"296.2352","Compound Name":"Vernolic acid + 1.1473087","HMP ID":"","Ionization mode":"+","LMP ID":"LMFA01070017"},{"Metabolite":"335.3139@1.1488714","retention index":"1.1488714","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(671.6436, 5085.49)(672.6455, 3157.5)(336.31775, 102310.086)(337.32144, 24192.121)","Frequency":"16","Mass":"335.3139","Compound Name":"335.3139@1.1488714","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C37 H69 N11","retention index":"1.1470217","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C37 H69 N11, mfg=67.20, overall=67.20 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(668.58203, 4866.8276)(669.58417, 2514.2878)(690.56104, 1969.739)(691.56476, 1142.8733)(692.5742, 804.13)","Frequency":"27","Mass":"667.5742","Compound Name":"C37 H69 N11","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"288.0403@1.1464332","retention index":"1.1464332","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(289.04794, 1561.63)","Frequency":"4","Mass":"288.0403","Compound Name":"288.0403@1.1464332","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C14 H22","retention index":"1.1487439","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C14 H22, mfg=98.99, overall=98.99 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(381.3545, 6826.92)(403.3375, 1061.49)(191.1795, 2300472.8)(192.18301, 320982.44)(193.19058, 28288.291)(194.197, 2797.8381)(195.1991, 300.52)(208.2054, 5012.1284)","Frequency":"37","Mass":"190.1722","Compound Name":"C14 H22","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Eplerenone","retention index":"1.1493633","quantified m/z":"","PubChem ID":"","KEGG ID":"C12512","Alignment Value":"","Annotations":"Eplerenone [ C24 H30 O6, mfg=99.69, db=99.68, overall=99.68, CAS ID=107724-20-9, KEGG ID=C12512, METLIN ID=69451 ]","CAS Number":"107724-20-9","ChEBI ID":"","CompositeSpectrum":"(829.4164, 864.955)(830.4204, 794.62)(831.4284, 841.33)(851.39813, 2986.7065)(852.4018, 2057.407)(853.41266, 1284.5074)(415.21106, 1502988.1)(416.21494, 409545.62)(417.21783, 72912.664)(418.225, 9913.679)(419.23453, 1469.1934)(432.23773, 1580874.6)(433.24133, 435339.44)(434.24402, 75456.72)(435.24652, 11999.384)(436.25296, 1900.6979)(437.19318, 72033.84)(438.19696, 20336.465)(439.2025, 4117.916)","Frequency":"36","Mass":"414.2039","Compound Name":"Eplerenone","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C14 H24 O","retention index":"1.1531737","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C14 H24 O, mfg=99.57, overall=99.57 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(417.37442, 2739.7043)(209.18999, 168228.33)(210.19301, 25723.154)(211.19656, 3122.0664)(226.21454, 1942.615)(231.1735, 1626.23)","Frequency":"35","Mass":"208.1827","Compound Name":"C14 H24 O","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C20 H39 N O","retention index":"1.1463925","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C20 H39 N O, mfg=73.35, overall=73.35 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(619.6114, 2072.6118)(620.61536, 2370.395)(310.3099, 15307.96)(311.31207, 4509.2017)","Frequency":"36","Mass":"309.3026","Compound Name":"C20 H39 N O","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Hymenoflorin","retention index":"1.1493529","quantified m/z":"","PubChem ID":"","KEGG ID":"C09480","Alignment Value":"","Annotations":"Hymenoflorin [ C15 H20 O5, mfg=82.46, db=82.46, overall=82.46, CAS ID=51292-63-8, KEGG ID=C09480, METLIN ID=67734 ]","CAS Number":"51292-63-8","ChEBI ID":"","CompositeSpectrum":"(281.13828, 46030.25)(282.1426, 8435.311)(283.1524, 3286.66)(263.12778, 2713.8567)(264.129, 540.33)(298.1619, 1868.5)","Frequency":"35","Mass":"280.131","Compound Name":"Hymenoflorin","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C27 H32 S3","retention index":"1.147846","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C27 H32 S3, mfg=83.63, overall=83.63 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(453.17227, 4027.3218)(454.1776, 1316.7311)(455.1766, 785.16)","Frequency":"20","Mass":"452.165","Compound Name":"C27 H32 S3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C30 H53 N S","retention index":"1.14751","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C30 H53 N S, mfg=76.07, overall=76.07 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(460.39865, 8362.241)(461.39938, 3167.1682)(462.40604, 1382.2388)(442.3879, 632.26)","Frequency":"27","Mass":"459.3917","Compound Name":"C30 H53 N S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"alpha-Methylstyrene","retention index":"1.150304","quantified m/z":"","PubChem ID":"","KEGG ID":"C14395","Alignment Value":"","Annotations":"alpha-Methylstyrene [ C9 H10, mfg=77.48, db=77.48, overall=77.48, CAS ID=98-83-9, KEGG ID=C14395, METLIN ID=70026 ]","CAS Number":"98-83-9","ChEBI ID":"","CompositeSpectrum":"(119.08538, 54643.42)(120.09058, 7541.6274)","Frequency":"36","Mass":"118.0781","Compound Name":"alpha-Methylstyrene","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Cinnamyl alcohol","retention index":"1.1496845","quantified m/z":"","PubChem ID":"","KEGG ID":"C02394","Alignment Value":"","Annotations":"Cinnamyl alcohol [ C9 H10 O, mfg=86.77, db=86.75, overall=86.76, CAS ID=104-54-1, KEGG ID=C02394, METLIN ID=65764 ]","CAS Number":"104-54-1","ChEBI ID":"","CompositeSpectrum":"(135.08011, 24542.707)(136.08302, 2856.6096)(137.0719, 629.82)","Frequency":"35","Mass":"134.0729","Compound Name":"Cinnamyl alcohol","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"92.0623@1.1501691","retention index":"1.1501691","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(93.06962, 14738.379)(94.07156, 1356.852)","Frequency":"18","Mass":"92.0623","Compound Name":"92.0623@1.1501691","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C7 H10","retention index":"1.1481885","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C7 H10, mfg=87.41, overall=87.41 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(189.16219, 2056.9834)(190.1631, 810.97)(95.085434, 29545.291)(96.088776, 2638.9734)(117.0676, 1114.53)","Frequency":"29","Mass":"94.0781","Compound Name":"C7 H10","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C7 H12","retention index":"1.1577513","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C7 H12, mfg=61.11, overall=61.11 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(193.1919, 1572.01)(97.10094, 4569.507)(98.103035, 871.6686)","Frequency":"20","Mass":"96.0937","Compound Name":"C7 H12","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"(±)9,10-DiHOME","retention index":"1.1475863","quantified m/z":"","PubChem ID":"","KEGG ID":"C14828","Alignment Value":"","Annotations":"(±)9,10-DiHOME [ C18 H34 O4, mfg=81.14, db=81.13, overall=81.13, CAS ID=263399-34-4, Lipid ID=LMFA01050350, KEGG ID=C14828, METLIN ID=35697 ]","CAS Number":"263399-34-4","ChEBI ID":"","CompositeSpectrum":"(629.5001, 1175.135)(630.4867, 898.65)(646.5314, 2715.72)(647.5397, 1203.84)(651.4844, 961.26)(315.2528, 25606.291)(316.255, 6556.9556)(317.2642, 3016.71)(337.23465, 60477.2)(338.23834, 14189.627)(339.24622, 5818.3164)","Frequency":"36","Mass":"314.2455","Compound Name":"(±)9,10-DiHOME","HMP ID":"","Ionization mode":"+","LMP ID":"LMFA01050350"},{"Metabolite":"187.1205@1.15","retention index":"1.15","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(188.1278, 5386.71)(189.1271, 658.75)","Frequency":"1","Mass":"187.1205","Compound Name":"187.1205@1.15","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"240.1371@1.1584543","retention index":"1.1584543","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(241.14345, 8442.911)(242.14401, 1576.0988)(243.1331, 1687.53)(223.1331, 6762.4)(224.1358, 1153.92)(258.17017, 4435.8228)(259.1686, 1538.89)(263.12744, 4547.96)(264.12732, 1202.905)","Frequency":"9","Mass":"240.1371","Compound Name":"240.1371@1.1584543","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Limonene-1,2-epoxide","retention index":"1.1485678","quantified m/z":"","PubChem ID":"","KEGG ID":"C07271","Alignment Value":"","Annotations":"Limonene-1,2-epoxide [ C10 H16 O, mfg=98.79, db=98.79, 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ID":"","CompositeSpectrum":"(818.432, 2045.52)(819.4315, 968.62)","Frequency":"1","Mass":"817.4247","Compound Name":"817.4247@1.158","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"334.2871@1.1292284","retention index":"1.1292284","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(669.5797, 916.67)(335.2944, 13559.721)(336.3036, 354.78)(352.3206, 1997183.8)(353.3243, 481994.06)","Frequency":"18","Mass":"334.2871","Compound Name":"334.2871@1.1292284","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C21 H36 N O","retention index":"1.1596551","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C21 H36 N O, mfg=99.27, overall=99.27 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(319.28455, 34783.59)(320.28717, 8454.517)(321.2852, 1890.2522)(341.2689, 536771.9)(342.2718, 121304.0)(343.2747, 18646.03)(344.2766, 3410.09)","Frequency":"36","Mass":"318.2772","Compound Name":"C21 H36 N O","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"397.3167@1.169656","retention index":"1.169656","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(817.6216, 2444.71)(398.32248, 5916.401)(399.3196, 3514.83)","Frequency":"32","Mass":"397.3167","Compound Name":"397.3167@1.169656","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C13 H25 N O","retention index":"1.1599779","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C13 H25 N O, mfg=84.98, overall=84.98 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(212.20062, 9258.93)(213.20366, 1607.0829)(234.1795, 742.06)","Frequency":"34","Mass":"211.1933","Compound Name":"C13 H25 N O","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"457.2285@1.1773108","retention index":"1.1773108","quantified 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Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(383.2644, 2652.42)(192.13837, 11377.391)(193.14337, 3833.2214)(194.1459, 1280.17)","Frequency":"19","Mass":"191.1312","Compound Name":"191.1312@1.1609367","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"421.2804@1.2117374","retention index":"1.2117374","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(422.28458, 5085.911)(423.28183, 2777.959)(424.2955, 5078.0376)(404.27646, 4762.783)(405.27014, 2481.675)(439.31186, 2053.045)","Frequency":"15","Mass":"421.2804","Compound Name":"421.2804@1.2117374","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"787.4995@1.1602032","retention index":"1.1602032","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(788.50604, 5446.7207)(789.50916, 3238.303)(790.5192, 2283.5159)(791.5269, 935.01666)(770.495, 1286.88)(771.4873, 968.29)(772.5039, 1771.08)(810.4918, 1368.675)(811.5005, 1238.91)","Frequency":"19","Mass":"787.4995","Compound Name":"787.4995@1.1602032","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"323.1969@1.1752473","retention index":"1.1752473","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(324.20477, 4169.862)(325.20184, 868.12)(326.1968, 1160.98)(346.189, 2359.2)","Frequency":"5","Mass":"323.1969","Compound Name":"323.1969@1.1752473","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"279.256@1.1783504","retention index":"1.1783504","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(280.26273, 9028.347)(281.26434, 2401.11)(282.2738, 1153.94)","Frequency":"5","Mass":"279.256","Compound Name":"279.256@1.1783504","HMP 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ID":"","CompositeSpectrum":"(356.34848, 5802.2095)(357.35333, 1654.6051)","Frequency":"14","Mass":"355.3412","Compound Name":"355.3412@1.1813363","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"210.0878@1.1768993","retention index":"1.1768993","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(211.09518, 11863.959)(212.09892, 2057.7642)(213.08675, 1093.97)(233.0791, 5519.86)(234.08405, 1528.755)","Frequency":"5","Mass":"210.0878","Compound Name":"210.0878@1.1768993","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"428.3495@1.1697543","retention index":"1.1697543","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(429.3478, 3107.3528)(411.3455, 7911.81)(412.3482, 3020.13)(451.3376, 2910.48)","Frequency":"7","Mass":"428.3495","Compound Name":"428.3495@1.1697543","HMP ID":"","Ionization 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ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Melengestrol acetate","retention index":"1.1818823","quantified m/z":"","PubChem ID":"","KEGG ID":"C14642","Alignment Value":"","Annotations":"Melengestrol acetate [ C25 H32 O4, mfg=57.35, db=57.06, overall=57.20, CAS ID=, KEGG ID=C14642, METLIN ID=43240 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(397.23514, 6640.3755)(398.23755, 2428.7803)","Frequency":"27","Mass":"396.2286","Compound Name":"Melengestrol acetate","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C23 H49 N S2","retention index":"1.1826131","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C23 H49 N S2, mfg=84.37, overall=84.37 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(404.33624, 22817.57)(405.34116, 6608.1543)(406.34375, 2775.52)","Frequency":"33","Mass":"403.3294","Compound Name":"C23 H49 N S2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C20 H23 Cl N2 O2","retention 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overall=89.25 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(464.28537, 21289.56)(465.2884, 5992.614)(466.29395, 2301.176)(486.26987, 1128.6968)","Frequency":"37","Mass":"463.2784","Compound Name":"C22 H41 N O9","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C41 H64 Cl N2","retention index":"1.1819826","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C41 H64 Cl N2, mfg=70.03, overall=70.03 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(620.4845, 3313.132)(621.48663, 1542.5632)(622.4757, 1272.47)","Frequency":"18","Mass":"619.477","Compound Name":"C41 H64 Cl N2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C18 H42 N3 S2","retention index":"1.1882637","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C18 H42 N3 S2, mfg=97.11, overall=97.11 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(365.2887, 7254.7944)(382.3165, 53813.203)(383.3199, 12385.641)(384.3141, 4901.3496)(385.3055, 1009.62)(387.26785, 2179.6748)","Frequency":"19","Mass":"364.2823","Compound Name":"C18 H42 N3 S2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C23 H47 N8","retention index":"1.1873723","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C23 H47 N8, mfg=74.38, overall=74.38 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(436.3986, 5486.846)(437.40146, 1914.4705)(458.3793, 3029.25)(459.3819, 1783.2)","Frequency":"32","Mass":"435.3915","Compound Name":"C23 H47 N8","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C30 H66 Cl N5 O3","retention index":"1.1889346","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C30 H66 Cl N5 O3, mfg=70.80, overall=70.80 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(580.49274, 7751.159)(581.4962, 3131.65)(582.4887, 2280.4602)(583.4959, 2830.77)(602.4788, 838.68)","Frequency":"26","Mass":"579.4852","Compound Name":"C30 H66 Cl N5 O3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"3-methoxy Prostaglandin F1?","retention index":"1.1862227","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"3-methoxy Prostaglandin F1? [ C21 H38 O6, mfg=41.62, db=66.76, overall=54.19, CAS ID=54432-43-8, METLIN ID=45613 ]","CAS Number":"54432-43-8","ChEBI ID":"","CompositeSpectrum":"(404.2991, 16992.102)(405.3024, 5086.4243)(406.3085, 8532.938)(407.31174, 2004.5675)(408.31226, 2435.4924)","Frequency":"18","Mass":"403.2923","Compound Name":"3-methoxy Prostaglandin F1?","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C22 H39 N O3","retention index":"1.1876235","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C22 H39 N O3, mfg=81.43, overall=81.43 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(366.2996, 40749.574)(367.3026, 10869.348)(348.2884, 16983.52)(383.3253, 3458.35)(388.27716, 7023.9424)","Frequency":"32","Mass":"365.2927","Compound Name":"C22 H39 N O3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Linoleoyl Ethanolamide","retention index":"1.1889015","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"Linoleoyl Ethanolamide [ C20 H37 N O2, mfg=82.49, db=82.42, overall=82.45, CAS ID=68171-52-8, Lipid ID=LMFA08040004, HMP ID=HMDB12252, METLIN ID=3718 ]","CAS Number":"68171-52-8","ChEBI ID":"","CompositeSpectrum":"(324.28912, 74011.805)(325.29196, 18150.62)(346.26907, 9713.215)(347.27267, 3561.0938)","Frequency":"36","Mass":"323.282","Compound Name":"Linoleoyl Ethanolamide","HMP ID":"HMDB12252","Ionization mode":"+","LMP ID":"LMFA08040004"},{"Metabolite":"408.2462@1.1801564","retention index":"1.1801564","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(817.5035, 653.39)(409.25427, 11007.91)(410.2563, 11565.067)(411.26523, 3678.1233)","Frequency":"24","Mass":"408.2462","Compound Name":"408.2462@1.1801564","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"345.261@1.187307","retention index":"1.187307","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(691.5061, 760.2)(346.2662, 11419.754)(347.2697, 4131.6235)(368.2555, 2010.04)","Frequency":"23","Mass":"345.261","Compound Name":"345.261@1.187307","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"341.3308@1.1921322","retention index":"1.1921322","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(705.6484, 1835.46)(342.33813, 4674.67)(343.3388, 1291.375)","Frequency":"4","Mass":"341.3308","Compound Name":"341.3308@1.1921322","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C15 H37 N4 O S2","retention index":"1.1914597","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C15 H37 N4 O S2, mfg=64.87, overall=64.87 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(354.25034, 11297.139)(355.25046, 3542.6833)(356.24234, 2385.727)","Frequency":"27","Mass":"353.2424","Compound Name":"C15 H37 N4 O S2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"565.4683@1.1894794","retention index":"1.1894794","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(566.4747, 4581.527)(567.4779, 2046.5)(568.4677, 1433.67)","Frequency":"26","Mass":"565.4683","Compound Name":"565.4683@1.1894794","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C9 H21 Cl N5","retention index":"1.194202","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C9 H21 Cl N5, mfg=63.87, overall=31.94 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(469.29895, 2136.49)(486.3228, 762.29)(235.15471, 24079.592)(236.15842, 5608.1553)(237.14876, 9613.32)(252.17978, 10555.1045)(253.1797, 14880.0)(257.13782, 2752.6125)(258.1375, 1371.79)","Frequency":"17","Mass":"234.1471","Compound Name":"C9 H21 Cl 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ID":""},{"Metabolite":"C17 H31 N4 O S","retention index":"1.1938901","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C17 H31 N4 O S, mfg=55.10, overall=55.10 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(340.23282, 11594.748)(341.23053, 3977.4272)(342.2181, 2711.29)(357.25964, 1756.3599)(362.2146, 1173.58)","Frequency":"30","Mass":"339.2255","Compound Name":"C17 H31 N4 O S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C26 H58 Cl N6 O2","retention index":"1.1943142","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C26 H58 Cl N6 O2, mfg=71.44, overall=71.44 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(522.4342, 8751.831)(523.43756, 3112.0322)(524.4378, 5196.197)(525.4431, 2032.6635)(526.4492, 741.12)","Frequency":"25","Mass":"521.4279","Compound Name":"C26 H58 Cl N6 O2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"510.1718@1.2119285","retention 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]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(607.3626, 1048.78)(293.19705, 31038.07)(294.20142, 6811.289)(295.18967, 7699.2104)(310.2223, 24699.598)(311.2232, 9455.024)(312.2227, 3370.827)","Frequency":"29","Mass":"292.1889","Compound Name":"C15 H32 O S2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"361.2467@1.2039876","retention index":"1.2039876","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(362.25513, 9125.18)(363.25497, 4039.1582)(344.2415, 17081.38)(345.242, 5450.22)(384.23804, 7280.8877)","Frequency":"17","Mass":"361.2467","Compound Name":"361.2467@1.2039876","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C22 H47 N6 O","retention index":"1.1849583","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C22 H47 N6 O, mfg=70.06, overall=70.06 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(412.3885, 5811.6064)(413.3894, 2082.114)(414.3959, 1229.3)","Frequency":"27","Mass":"411.3815","Compound Name":"C22 H47 N6 O","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C30 H55 N4 O S","retention index":"1.2004611","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C30 H55 N4 O S, mfg=47.58, overall=47.58 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(520.4189, 5133.6196)(521.4214, 2221.9468)(522.4332, 5647.561)(523.43695, 1967.7458)(502.4065, 2120.46)(542.3972, 1970.325)","Frequency":"31","Mass":"519.4122","Compound Name":"C30 H55 N4 O S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C20 H41 N8","retention index":"1.1968067","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C20 H41 N8, mfg=98.36, overall=98.36 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(394.35245, 195042.48)(395.35553, 48019.566)(396.3569, 9546.968)(397.35788, 1468.3531)","Frequency":"37","Mass":"393.3451","Compound Name":"C20 H41 N8","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C36 H71 N S4","retention index":"1.1577905","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C36 H71 N S4, mfg=73.17, overall=73.17 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(646.4528, 3607.275)(647.45435, 2021.5924)(648.4548, 1496.38)(668.43835, 1026.1125)(669.4353, 1377.0)","Frequency":"21","Mass":"645.4492","Compound Name":"C36 H71 N S4","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"390.3336@1.2001715","retention index":"1.2001715","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(391.3403, 5664.8125)(392.3416, 5270.56)(393.3412, 1798.3)(408.36758, 31141.02)(409.37094, 10881.848)(410.373, 11511.09)(411.3763, 2987.19)","Frequency":"10","Mass":"390.3336","Compound Name":"390.3336@1.2001715","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"507.4232@1.1650473","retention index":"1.1650473","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(508.4221, 2452.295)(509.42993, 1227.178)(510.43115, 2570.35)","Frequency":"6","Mass":"507.4232","Compound Name":"507.4232@1.1650473","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C13 H33 N10 O2","retention index":"1.1990484","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C13 H33 N10 O2, mfg=47.54, overall=47.54 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(362.28787, 10243.462)(384.26785, 2802.9158)","Frequency":"30","Mass":"361.2809","Compound Name":"C13 H33 N10 O2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C31 H60 Cl N6","retention index":"1.2010998","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C31 H60 Cl N6, mfg=74.10, overall=74.10 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(552.4649, 4710.938)(553.46893, 1898.2993)(554.45703, 1750.678)(574.44824, 1135.0449)","Frequency":"25","Mass":"551.4592","Compound Name":"C31 H60 Cl N6","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C19 H25 N6","retention index":"1.2059013","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C19 H25 N6, mfg=73.10, overall=73.10 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(338.21918, 6663.9185)(339.2174, 2643.2246)(355.24902, 3078.31)(356.2451, 578.97)","Frequency":"22","Mass":"337.2112","Compound Name":"C19 H25 N6","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"444.1816@1.2592953","retention index":"1.2592953","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(445.1848, 11836.644)(446.19318, 4274.35)(447.1958, 2952.76)(467.1713, 3701.49)","Frequency":"3","Mass":"444.1816","Compound Name":"444.1816@1.2592953","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"390.2045@1.1533791","retention index":"1.1533791","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(391.21307, 8242.066)(392.22137, 4124.835)(393.2005, 1628.96)(373.19955, 3317.2852)(408.23752, 7426.563)(413.19574, 4242.7256)(414.2052, 1820.225)","Frequency":"9","Mass":"390.2045","Compound Name":"390.2045@1.1533791","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"208.1492@1.2404943","retention index":"1.2404943","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(417.3007, 1745.53)(209.15515, 8501.405)(210.1519, 1487.185)(226.18015, 4061.8452)","Frequency":"6","Mass":"208.1492","Compound Name":"208.1492@1.2404943","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"279.253@1.1993266","retention index":"1.1993266","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(280.25882, 5653.3325)(281.25922, 1709.3141)","Frequency":"11","Mass":"279.253","Compound Name":"279.253@1.1993266","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Hecogenin","retention index":"1.2045225","quantified m/z":"","PubChem ID":"","KEGG ID":"C08902","Alignment Value":"","Annotations":"Hecogenin [ C27 H42 O4, mfg=54.21, db=54.19, overall=54.20, CAS ID=467-55-0, KEGG ID=C08902, METLIN ID=43920 ]","CAS Number":"467-55-0","ChEBI ID":"","CompositeSpectrum":"(431.31476, 11068.042)(432.31348, 5346.7056)(433.32617, 2425.575)(413.3035, 2297.07)(448.3433, 3183.5)(453.29553, 1460.6326)","Frequency":"32","Mass":"430.3076","Compound Name":"Hecogenin","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"3-ketosphingosine","retention 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2008.9236)","Frequency":"33","Mass":"266.1517","Compound Name":"Rugosal A","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C31 H54 Cl N6 O","retention index":"1.1979123","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C31 H54 Cl N6 O, mfg=62.91, overall=62.91 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(562.4075, 9972.947)(563.4115, 4194.2256)(564.4224, 5717.607)(565.42914, 1852.425)","Frequency":"22","Mass":"561.4003","Compound Name":"C31 H54 Cl N6 O","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"411.2825@1.2215742","retention index":"1.2215742","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(412.2859, 4847.8267)(413.2875, 2499.298)(414.27905, 1913.6139)(434.27087, 2987.905)(435.2753, 1544.8)","Frequency":"18","Mass":"411.2825","Compound Name":"411.2825@1.2215742","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"290.1519@1.204","retention index":"1.204","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(291.1592, 2933.94)","Frequency":"1","Mass":"290.1519","Compound Name":"290.1519@1.204","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C9 H21 N10 O2","retention index":"1.2017211","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C9 H21 N10 O2, mfg=47.58, overall=47.58 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(603.3784, 1062.9451)(620.4182, 1721.31)(621.4317, 1569.24)(302.19614, 12313.087)(303.1948, 4341.4014)(304.1865, 3506.32)(284.1815, 2700.77)(319.22565, 4293.195)","Frequency":"35","Mass":"301.1889","Compound Name":"C9 H21 N10 O2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C16 H28 N7 O2","retention index":"1.2040952","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C16 H28 N7 O2, mfg=93.62, overall=93.62 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(351.23837, 24864.93)(352.2456, 7954.679)(353.23184, 8175.7227)(368.26398, 159307.02)(369.26666, 36272.06)(370.2666, 10523.642)(373.21933, 4309.1943)(374.21695, 4380.07)","Frequency":"30","Mass":"350.2302","Compound Name":"C16 H28 N7 O2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C21 H35 N2 O3","retention index":"1.211545","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C21 H35 N2 O3, mfg=67.23, overall=67.23 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(749.5114, 832.95)(364.27203, 49965.68)(365.27655, 17650.125)(381.3073, 1599.85)(386.2539, 7803.1055)(387.25266, 3783.7449)(388.25595, 2376.175)","Frequency":"29","Mass":"363.262","Compound Name":"C21 H35 N2 O3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C26 H55 N O7","retention index":"1.2047765","quantified m/z":"","PubChem 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2106.33)(445.29166, 1404.72)","Frequency":"7","Mass":"427.2575","Compound Name":"427.2575@1.1685791","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"493.3242@1.217","retention index":"1.217","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(494.3315, 2010.91)(495.3309, 1184.32)(496.3307, 1148.88)","Frequency":"1","Mass":"493.3242","Compound Name":"493.3242@1.217","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"316.2035@1.1304699","retention index":"1.1304699","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(317.21024, 17685.969)(318.21445, 6173.0405)(334.2369, 7588.57)(339.19318, 2883.4602)","Frequency":"14","Mass":"316.2035","Compound Name":"316.2035@1.1304699","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"N,N-dimethylsphing-4-enine","retention 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ID":"","CompositeSpectrum":"(561.332, 764.17)(281.17273, 36326.53)(282.1777, 7987.726)(283.16592, 11926.297)(263.1632, 3556.73)(303.1565, 1763.51)","Frequency":"21","Mass":"280.1653","Compound Name":"C9 H23 Cl N7 O","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C22 H45 N O6","retention index":"1.2295234","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C22 H45 N O6, mfg=99.85, overall=99.85 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(420.33173, 2088086.5)(421.3352, 526549.4)(422.33832, 89409.17)(423.34186, 12970.459)(442.3146, 1785.3033)","Frequency":"37","Mass":"419.3243","Compound Name":"C22 H45 N O6","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C28 H45 N2 O","retention index":"1.2128451","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C28 H45 N2 O, mfg=93.72, overall=93.72 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(426.36008, 13744.614)(427.36182, 4500.752)(428.37103, 851.675)","Frequency":"30","Mass":"425.3513","Compound Name":"C28 H45 N2 O","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"126.1042@1.2204045","retention index":"1.2204045","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(270.2422, 4457.57)(271.2408, 1543.8168)(275.2006, 2040.37)(127.11157, 3450.318)(128.11024, 891.15)(109.1012, 45100.48)(110.1043, 5134.85)(144.1377, 2408.915)(149.0949, 1978.06)","Frequency":"11","Mass":"126.1042","Compound Name":"126.1042@1.2204045","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C25 H47 N O6","retention index":"1.2302897","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C25 H47 N O6, mfg=91.71, overall=91.71 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(458.3473, 28323.986)(459.35022, 8507.882)(460.35165, 2976.1538)(475.37665, 1669.485)","Frequency":"33","Mass":"457.3401","Compound Name":"C25 H47 N O6","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C23 H42 N7 O","retention index":"1.2315768","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C23 H42 N7 O, mfg=89.72, overall=89.72 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(433.3511, 11639.896)(434.3531, 4246.5464)(435.35992, 1864.4576)(415.34103, 29593.533)(416.3442, 8501.001)(417.33694, 3569.0)(450.37842, 40823.164)(451.38162, 11201.882)(455.33405, 41985.203)(456.33688, 13400.672)(457.33673, 4006.0386)","Frequency":"37","Mass":"432.3445","Compound Name":"C23 H42 N7 O","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C32 H62 N5 O","retention index":"1.2314065","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C32 H62 N5 O, mfg=69.94, overall=69.94 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(533.503, 2328.0342)(534.5049, 1286.0757)(535.5135, 555.48)","Frequency":"27","Mass":"532.495","Compound Name":"C32 H62 N5 O","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"449.3712@1.2098972","retention index":"1.2098972","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(450.37827, 32951.55)(451.38156, 9318.769)","Frequency":"7","Mass":"449.3712","Compound Name":"449.3712@1.2098972","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"21-Hydroxy-5?-pregnane-3,11,20-trione","retention index":"1.2327633","quantified m/z":"","PubChem ID":"","KEGG ID":"C05477","Alignment Value":"","Annotations":"21-Hydroxy-5?-pregnane-3,11,20-trione [ C21 H30 O4, mfg=93.18, db=93.17, overall=93.18, CAS ID=, KEGG ID=C05477, METLIN ID=63328 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(347.22128, 56469.82)(348.22623, 15288.818)(349.2268, 3648.6523)","Frequency":"33","Mass":"346.2141","Compound 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F1?","retention index":"1.2337272","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"17,20-dimethyl Prostaglandin F1? [ C22 H40 O5, mfg=36.08, db=43.11, overall=39.59, METLIN ID=45618 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(786.61127, 1072.17)(787.6214, 633.14)(788.5896, 1427.31)(385.29678, 13308.178)(386.2932, 5705.51)(387.3086, 8035.12)(402.32364, 1462.36)","Frequency":"23","Mass":"384.2889","Compound Name":"17,20-dimethyl Prostaglandin F1?","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"3-ketosphinganine","retention index":"1.2340895","quantified m/z":"","PubChem ID":"","KEGG ID":"C02934","Alignment Value":"","Annotations":"3-ketosphinganine [ C18 H37 N O2, mfg=97.23, db=97.23, overall=97.23, CAS ID=16105-69-4, Lipid ID=LMSP01020002, KEGG ID=C02934, HMP ID=HMDB01480, METLIN ID=3428 ]","CAS Number":"16105-69-4","ChEBI ID":"","CompositeSpectrum":"(300.28915, 28228.244)(301.29254, 5907.5254)(302.29395, 1250.79)(282.27695, 1363.7233)","Frequency":"37","Mass":"299.282","Compound Name":"3-ketosphinganine","HMP ID":"HMDB01480","Ionization mode":"+","LMP ID":"LMSP01020002"},{"Metabolite":"C13 H29 N4 O","retention index":"1.2364067","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C13 H29 N4 O, mfg=65.99, overall=65.99 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(515.4777, 2395.54)(258.24207, 41039.977)(259.2437, 8298.667)(260.2385, 5329.3877)(261.2484, 1916.99)(280.2227, 10634.34)(281.2173, 2424.82)","Frequency":"35","Mass":"257.2349","Compound Name":"C13 H29 N4 O","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"253.2045@1.2440645","retention index":"1.2440645","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(524.4453, 4785.97)(254.21149, 21422.094)(255.20686, 8103.057)(236.1982, 1423.21)(276.19345, 4501.676)(277.1897, 2871.46)","Frequency":"17","Mass":"253.2045","Compound Name":"253.2045@1.2440645","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"285.2407@1.240508","retention index":"1.240508","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(286.24728, 9097.441)(287.25507, 5881.918)","Frequency":"13","Mass":"285.2407","Compound Name":"285.2407@1.240508","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"240.1727@1.2317706","retention index":"1.2317706","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(481.3589, 1339.43)(241.1806, 31602.842)(242.18239, 6434.351)(223.16914, 18642.104)(258.2054, 6880.15)(259.2024, 3945.33)(263.1638, 3104.42)","Frequency":"13","Mass":"240.1727","Compound Name":"240.1727@1.2317706","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"404.314@1.2425439","retention index":"1.2425439","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS 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ID":"","CompositeSpectrum":"(508.31256, 12649.004)(509.3155, 4070.7092)(510.31635, 1582.856)(490.3003, 1851.26)","Frequency":"36","Mass":"507.3052","Compound Name":"C31 H43 N2 O2 S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"435.248@1.274153","retention index":"1.274153","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(436.25772, 4154.402)(437.25616, 1934.3685)(438.253, 1710.4)(418.2446, 1269.35)(458.24097, 2556.1902)(459.2413, 1376.39)","Frequency":"7","Mass":"435.248","Compound Name":"435.248@1.274153","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"443.3221@1.2006217","retention index":"1.2006217","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(444.33078, 5138.1733)(445.33432, 2603.6768)(461.3568, 2998.3)","Frequency":"3","Mass":"443.3221","Compound 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ID":"","CompositeSpectrum":"(123.11665, 5541.885)(124.1187, 1124.97)(125.1059, 4769.96)","Frequency":"2","Mass":"122.1094","Compound Name":"122.1094@1.2325188","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C21 H42 Cl N6 O4","retention index":"1.2464765","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C21 H42 Cl N6 O4, mfg=73.37, overall=73.37 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(478.30267, 6197.656)(479.30496, 2390.6787)(480.3011, 3846.9302)(495.33026, 1071.5)(500.2836, 1907.88)","Frequency":"33","Mass":"477.2947","Compound Name":"C21 H42 Cl N6 O4","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"3-oxo-dodecanoic acid","retention index":"1.2423513","quantified m/z":"","PubChem ID":"","KEGG ID":"C02367","Alignment Value":"","Annotations":"3-oxo-dodecanoic acid [ C12 H22 O3, mfg=47.12, db=55.91, overall=51.51, KEGG ID=C02367, METLIN ID=35781 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(232.19038, 10126.597)(233.19264, 3531.693)(234.18866, 1119.38)","Frequency":"19","Mass":"231.183","Compound Name":"3-oxo-dodecanoic acid","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"506.2203@1.1926104","retention index":"1.1926104","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(507.2311, 1468.62)(508.2398, 525.33)","Frequency":"3","Mass":"506.2203","Compound Name":"506.2203@1.1926104","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C18 H46 Cl N9","retention index":"1.2402091","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C18 H46 Cl N9, mfg=83.49, overall=83.49 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(424.36224, 42046.1)(425.3661, 11459.548)(426.35974, 15997.176)(427.36057, 6190.178)(428.371, 3872.82)(446.3405, 1390.73)","Frequency":"33","Mass":"423.3551","Compound Name":"C18 H46 Cl 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1665.3125)(231.15964, 21668.578)(232.1602, 4811.0796)(233.15555, 4779.6113)(234.1564, 2659.85)(213.14766, 8295.365)(248.1852, 1593.9336)","Frequency":"21","Mass":"230.1519","Compound Name":"Dodecanedioic acid","HMP ID":"HMDB00623","Ionization mode":"+","LMP ID":"LMFA01170009"},{"Metabolite":"C21 H37 N2 O4","retention index":"1.2542338","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C21 H37 N2 O4, mfg=84.14, overall=84.14 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(763.5651, 818.265)(780.58276, 1491.54)(785.5506, 710.09)(382.2826, 55962.438)(383.2858, 13584.422)(364.2743, 16879.725)(365.27682, 5361.0386)(404.26624, 4012.8474)(405.2707, 2431.05)","Frequency":"36","Mass":"381.2752","Compound Name":"C21 H37 N2 O4","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"405.2861@1.2404951","retention index":"1.2404951","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(828.6111, 800.6)(406.29712, 8676.858)(407.29465, 3260.41)(408.30652, 7091.3047)(409.30963, 2247.965)(428.2904, 3649.55)","Frequency":"8","Mass":"405.2861","Compound Name":"405.2861@1.2404951","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"188.1439@1.254","retention index":"1.254","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(189.1507, 6924.33)(190.1548, 2299.95)(211.1331, 54117.54)(212.1377, 7938.7)","Frequency":"1","Mass":"188.1439","Compound Name":"188.1439@1.254","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C9 H18 O4","retention index":"1.2553676","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C9 H18 O4, mfg=54.21, overall=54.21 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(381.25314, 3568.0)(398.27695, 11516.163)(399.27176, 4149.7373)(191.12831, 28797.227)(192.13472, 4136.633)(193.12018, 7682.814)(173.11765, 4811.915)(213.11086, 2858.3936)","Frequency":"31","Mass":"190.1208","Compound Name":"C9 H18 O4","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Heptanoic acid","retention index":"1.2514364","quantified m/z":"","PubChem ID":"","KEGG ID":"C05799","Alignment Value":"","Annotations":"Heptanoic acid [ C7 H14 O2, mfg=45.60, db=7.97, overall=26.79, CAS ID=111-14-8, Lipid ID=LMFA01010007, KEGG ID=C05799, HMP ID=HMDB00666, METLIN ID=5636 ]","CAS Number":"111-14-8","ChEBI ID":"","CompositeSpectrum":"(261.207, 860.15)(283.19067, 4332.3735)(131.10623, 10128.73)(132.1018, 8418.65)(113.09664, 1176.3766)","Frequency":"26","Mass":"130.099","Compound Name":"Heptanoic acid","HMP ID":"HMDB00666","Ionization mode":"+","LMP ID":"LMFA01010007"},{"Metabolite":"94.042@1.2525893","retention index":"1.2525893","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(206.11931, 2167.9333)(95.049126, 8538.9795)(96.04777, 1737.5101)(77.0385, 1966.38)","Frequency":"8","Mass":"94.042","Compound Name":"94.042@1.2525893","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C29 H55 N O2 S","retention index":"1.2550262","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C29 H55 N O2 S, mfg=90.96, overall=90.96 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(482.40445, 29619.273)(483.40662, 9427.32)(484.4019, 2790.9766)(485.40027, 885.6)","Frequency":"37","Mass":"481.3973","Compound Name":"C29 H55 N O2 S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"264.1925@1.2566583","retention index":"1.2566583","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(265.19864, 5772.123)(282.22607, 4340.028)","Frequency":"13","Mass":"264.1925","Compound Name":"264.1925@1.2566583","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C37 H57 N O3 S2","retention index":"1.255491","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C37 H57 N O3 S2, mfg=79.62, overall=79.62 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(628.3851, 5783.2217)(629.3892, 2693.8625)(630.3931, 1498.911)","Frequency":"36","Mass":"627.3782","Compound Name":"C37 H57 N O3 S2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C25 H55 N14","retention index":"1.25613","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C25 H55 N14, mfg=47.12, overall=47.12 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(552.4823, 7104.76)(553.4889, 4448.816)(554.4841, 2155.3901)(574.4621, 1098.6766)","Frequency":"31","Mass":"551.4752","Compound Name":"C25 H55 N14","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"276.1598@1.2552048","retention index":"1.2552048","quantified m/z":"","PubChem 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ID":"","CompositeSpectrum":"(562.35547, 3440.8853)(563.3632, 2038.4)(564.3465, 1780.46)","Frequency":"4","Mass":"561.3547","Compound Name":"561.3547@1.161399","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C30 H57 N O2 S","retention index":"1.2530817","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C30 H57 N O2 S, mfg=89.00, overall=89.00 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(496.42014, 18655.719)(497.42325, 5696.917)(498.41968, 2221.5652)(499.4032, 1292.55)(518.406, 1336.2067)","Frequency":"37","Mass":"495.4129","Compound Name":"C30 H57 N O2 S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C14 H27 N O3","retention index":"1.2551895","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C14 H27 N O3, mfg=78.91, overall=78.91 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(515.4091, 864.7767)(532.43115, 1126.005)(537.38525, 1452.5875)(258.20636, 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C24 H46 N5 O2, mfg=71.46, overall=71.46 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(437.3725, 5249.4033)(438.3768, 8899.63)(439.3796, 1731.96)(459.3545, 4300.44)(460.3576, 1411.23)(461.3621, 1075.54)","Frequency":"15","Mass":"436.3658","Compound Name":"C24 H46 N5 O2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"479.2722@1.260287","retention index":"1.260287","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(480.2823, 12635.806)(481.28387, 4620.607)(482.28345, 2548.245)(462.26877, 3169.5999)(463.2717, 1395.9)","Frequency":"7","Mass":"479.2722","Compound Name":"479.2722@1.260287","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C21 H8 N4 O20","retention index":"1.263356","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C21 H8 N4 O20, mfg=71.24, overall=71.24 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(636.98047, 11185.287)(637.9826, 1915.1729)","Frequency":"25","Mass":"635.9733","Compound Name":"C21 H8 N4 O20","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C32 H69 Cl N3 O3","retention index":"1.2629464","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C32 H69 Cl N3 O3, mfg=87.98, overall=87.98 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(579.50867, 18917.26)(580.51166, 7584.7905)(581.5147, 7913.7285)(582.52325, 2532.5398)(601.4881, 3393.1587)(602.49005, 1785.9346)(603.4798, 2534.854)","Frequency":"25","Mass":"578.5011","Compound Name":"C32 H69 Cl N3 O3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C35 H60 N6","retention index":"1.2646941","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C35 H60 N6, mfg=47.36, overall=47.36 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(565.49274, 8337.709)(566.49274, 5417.061)(567.50244, 4551.226)(568.5071, 3110.84)(547.48285, 2495.1597)(548.4842, 1988.16)(549.4962, 2811.31)(582.52216, 3042.8022)(587.4728, 2426.5422)(588.4725, 1493.4227)(589.472, 1609.0178)","Frequency":"29","Mass":"564.4863","Compound Name":"C35 H60 N6","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C11 H26 N3 S2","retention index":"1.2612575","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C11 H26 N3 S2, mfg=47.59, overall=47.59 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(265.164, 14566.923)(247.15533, 9896.948)(248.15872, 3489.1228)(249.1475, 4106.74)(282.19183, 11654.499)(283.19043, 5520.4175)(284.18256, 4563.1045)(287.148, 3484.3425)(288.1495, 3464.42)","Frequency":"25","Mass":"264.1576","Compound Name":"C11 H26 N3 S2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"435.3127@1.2592118","retention index":"1.2592118","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(436.32233, 4369.8525)(437.3254, 2034.7925)(438.3201, 3610.2136)(439.3114, 2897.86)","Frequency":"4","Mass":"435.3127","Compound Name":"435.3127@1.2592118","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C31 H65 N2 O S3","retention index":"1.2601981","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C31 H65 N2 O S3, mfg=80.99, overall=80.99 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(578.43536, 13118.526)(579.43756, 3853.3027)(580.42694, 2913.5996)(581.4328, 946.47)(595.4642, 1668.35)","Frequency":"31","Mass":"577.429","Compound Name":"C31 H65 N2 O S3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"738.5291@1.2606452","retention index":"1.2606452","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(739.53613, 2639.1821)(740.5465, 1797.8025)(741.5435, 1258.63)(761.5166, 1231.53)(762.5377, 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1702.2799)","Frequency":"17","Mass":"68.0624","Compound Name":"68.0624@1.173707","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C15 H4 O17 S2","retention index":"1.2687178","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C15 H4 O17 S2, mfg=57.40, overall=57.40 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(520.89636, 5470.934)(521.8963, 1058.1666)","Frequency":"16","Mass":"519.8887","Compound Name":"C15 H4 O17 S2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C27 H56 N14 O2","retention index":"1.2065303","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C27 H56 N14 O2, mfg=67.14, overall=67.14 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(609.47784, 3636.9255)(610.4762, 3537.465)(611.4724, 1325.9)(591.4712, 2923.74)(592.4788, 2493.52)(626.5083, 2860.71)(627.5006, 1076.4)(631.4562, 1654.77)","Frequency":"14","Mass":"608.4767","Compound Name":"C27 H56 N14 O2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C16 H34 O2 S2","retention index":"1.2626446","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C16 H34 O2 S2, mfg=93.73, overall=93.73 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(645.4007, 819.2575)(662.4291, 885.41003)(323.20612, 28264.352)(324.2095, 7095.8887)(325.20706, 2568.0212)(305.1984, 9168.657)(306.1962, 5289.5)(340.23346, 37877.63)(341.2356, 7863.1743)(342.2302, 3053.1362)(345.19113, 4104.7397)","Frequency":"37","Mass":"322.1994","Compound Name":"C16 H34 O2 S2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"449.2663@1.2509311","retention index":"1.2509311","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(450.27286, 3044.2046)(451.27295, 1431.666)(452.2645, 1554.91)(467.303, 1475.5)","Frequency":"9","Mass":"449.2663","Compound Name":"449.2663@1.2509311","HMP 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6154.72)(606.4831, 3061.42)(607.5012, 9056.65)(640.53406, 3302.4902)(641.5373, 1574.88)(642.5152, 2795.06)(645.4888, 1049.4166)(646.4988, 946.53)(647.4886, 1641.45)","Frequency":"9","Mass":"622.4999","Compound Name":"622.4999@1.2623861","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"608.5088@1.2641127","retention index":"1.2641127","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(609.5184, 2779.6384)(591.50446, 2009.7767)(592.49725, 1023.4566)(593.49304, 6424.543)(594.4921, 2797.617)(595.50385, 15901.285)","Frequency":"7","Mass":"608.5088","Compound Name":"608.5088@1.2641127","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"168.119@1.2405736","retention index":"1.2405736","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(354.2815, 3790.28)(359.2189, 11277.18)(360.2238, 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3174.4429)(528.3959, 1883.0)","Frequency":"28","Mass":"545.3928","Compound Name":"Ammothamnine","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"963.7051@1.2663342","retention index":"1.2663342","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(964.71375, 1843.377)(965.7172, 1135.1823)","Frequency":"10","Mass":"963.7051","Compound Name":"963.7051@1.2663342","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C33 H62 N5 O4","retention index":"1.2626625","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C33 H62 N5 O4, mfg=47.54, overall=47.54 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(593.489, 4133.458)(594.49066, 2304.0474)(595.5038, 10315.899)(596.5076, 8525.568)(597.5189, 20939.57)(575.4771, 1229.7775)(615.4721, 2473.0842)(616.47327, 1730.4675)(617.4837, 5674.76)(618.4852, 3221.835)(619.50055, 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C17 H34 N2 O, mfg=83.48, overall=83.48 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(283.2741, 12195.699)(284.28, 2512.8245)(285.2795, 1017.98)","Frequency":"16","Mass":"282.2669","Compound Name":"C17 H34 N2 O","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"193.0773@1.2640091","retention index":"1.2640091","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(409.1469, 939.66)(194.08461, 18010.648)(195.09438, 3092.0266)(196.08224, 1580.025)(216.0667, 2078.562)","Frequency":"9","Mass":"193.0773","Compound Name":"193.0773@1.2640091","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"801.6159@1.2602481","retention index":"1.2602481","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(802.623, 1377.8018)(803.62427, 885.1967)(804.6215, 1288.83)","Frequency":"6","Mass":"801.6159","Compound Name":"801.6159@1.2602481","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"582.4949@1.2690951","retention index":"1.2690951","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(583.5038, 5401.489)(584.5033, 2921.0815)(585.4957, 902.5)(605.48376, 3975.4194)(606.48083, 2307.048)(607.4855, 2718.4866)(608.4568, 687.43)","Frequency":"31","Mass":"582.4949","Compound Name":"582.4949@1.2690951","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Valeroidine","retention index":"1.2671084","quantified m/z":"","PubChem ID":"","KEGG ID":"C10869","Alignment Value":"","Annotations":"Valeroidine [ C13 H23 N O3, mfg=83.92, db=83.89, overall=83.91, CAS ID=490-96-0, KEGG ID=C10869, METLIN ID=68643 ]","CAS Number":"490-96-0","ChEBI ID":"","CompositeSpectrum":"(483.3378, 2512.88)(242.17522, 78826.45)(243.17729, 13033.077)(264.1581, 10743.399)","Frequency":"30","Mass":"241.168","Compound Name":"Valeroidine","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"86.037@1.2655725","retention index":"1.2655725","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(87.04425, 10785.835)(88.0426, 2212.045)","Frequency":"2","Mass":"86.037","Compound Name":"86.037@1.2655725","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"154.1358@1.2636983","retention index":"1.2636983","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(326.3056, 5923.11)(155.14243, 2203.304)(137.1321, 3164.29)(177.126, 3941.92)(178.1215, 1268.11)","Frequency":"5","Mass":"154.1358","Compound Name":"154.1358@1.2636983","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"829.6409@1.2667114","retention index":"1.2667114","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(830.648, 1025.8525)(831.6518, 699.55)","Frequency":"4","Mass":"829.6409","Compound Name":"829.6409@1.2667114","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Butanone","retention index":"1.2724594","quantified m/z":"","PubChem ID":"","KEGG ID":"C02845","Alignment Value":"","Annotations":"Butanone [ C4 H8 O, mfg=86.34, db=86.34, overall=86.34, CAS ID=78-93-3, KEGG ID=C02845, HMP ID=HMDB00474, METLIN ID=5461 ]","CAS Number":"78-93-3","ChEBI ID":"","CompositeSpectrum":"(167.10645, 8913.533)(168.1022, 1127.15)(73.06456, 19985.84)(74.06772, 1224.5851)","Frequency":"33","Mass":"72.0572","Compound Name":"Butanone","HMP ID":"HMDB00474","Ionization mode":"+","LMP ID":""},{"Metabolite":"198.1279@1.2366555","retention index":"1.2366555","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(397.261, 1813.74)(199.13437, 4860.552)(200.1292, 1805.1)(216.15889, 3373.3499)(217.1606, 1810.19)(221.1189, 3558.6)","Frequency":"5","Mass":"198.1279","Compound Name":"198.1279@1.2366555","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C16 H35 N4 O2","retention index":"1.2833157","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C16 H35 N4 O2, mfg=72.29, overall=72.29 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(653.5404, 1054.28)(316.28357, 7601.2266)(317.28513, 2071.9546)(318.2806, 703.39)(298.27365, 3396.9553)(299.26935, 1118.7439)(300.274, 1050.55)(338.2643, 4113.987)(339.26544, 1365.248)(340.26883, 2562.99)","Frequency":"36","Mass":"315.2763","Compound Name":"C16 H35 N4 O2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"218.0146@1.2685344","retention index":"1.2685344","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(219.02214, 3027.423)(241.0032, 789.17)","Frequency":"3","Mass":"218.0146","Compound Name":"218.0146@1.2685344","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"124.0887@1.2602237","retention index":"1.2602237","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(125.0963, 4339.5254)(126.092255, 685.31995)","Frequency":"2","Mass":"124.0887","Compound Name":"124.0887@1.2602237","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Prosopinine","retention index":"1.253655","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"Prosopinine [ C16 H33 N O3, mfg=47.53, db=31.98, overall=39.75, Lipid ID=LMSP01080049, METLIN ID=53949 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(575.5043, 742.16)(597.481, 1145.02)(288.25247, 7808.229)(289.25168, 3343.4043)(290.24915, 1159.58)(270.2426, 2338.01)","Frequency":"29","Mass":"287.2448","Compound Name":"Prosopinine","HMP ID":"","Ionization mode":"+","LMP ID":"LMSP01080049"},{"Metabolite":"C15 H27 N5 O3","retention index":"1.2720233","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C15 H27 N5 O3, mfg=74.84, overall=74.84 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(668.4611, 1089.08)(326.21942, 24535.357)(327.2208, 5286.667)(328.21152, 2410.5505)(343.2488, 1743.53)(348.20276, 2995.575)","Frequency":"31","Mass":"325.2116","Compound Name":"C15 H27 N5 O3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"671.5434@1.2659948","retention index":"1.2659948","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(672.54895, 4369.533)(673.5511, 2174.2646)(674.5624, 1081.0181)","Frequency":"18","Mass":"671.5434","Compound Name":"671.5434@1.2659948","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"452.3608@1.2779435","retention index":"1.2779435","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(453.36795, 5614.975)","Frequency":"8","Mass":"452.3608","Compound Name":"452.3608@1.2779435","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"807.6575@1.2788308","retention index":"1.2788308","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(808.66595, 1721.366)(809.6684, 1075.5809)(810.68036, 2996.025)(811.68365, 1981.3467)(812.6899, 768.725)(830.64716, 1032.8267)(831.64685, 1218.3301)","Frequency":"25","Mass":"807.6575","Compound Name":"807.6575@1.2788308","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C37 H44 N5 O4 S","retention index":"1.2818471","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C37 H44 N5 O4 S, mfg=90.73, overall=90.73 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(655.3176, 5043.1753)(656.3207, 2273.6514)(657.3241, 964.5912)(637.3085, 793.34)(677.29803, 1149.6285)(678.30054, 676.78503)","Frequency":"26","Mass":"654.3095","Compound Name":"C37 H44 N5 O4 S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"180.1149@1.2615435","retention index":"1.2615435","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(361.2372, 7614.82)(181.12193, 6175.38)(182.11937, 1374.0067)(163.1098, 2121.445)(198.14995, 7859.84)(203.1014, 1970.03)","Frequency":"5","Mass":"180.1149","Compound Name":"180.1149@1.2615435","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Boschnialactone + 1.2586726","retention index":"1.2586726","quantified m/z":"","PubChem ID":"","KEGG ID":"C09772","Alignment Value":"","Annotations":"Boschnialactone [ C9 H14 O2, mfg=93.65, db=93.64, overall=93.64, CAS 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[ C20 H36 O5, mfg=41.19, db=64.32, overall=52.75, CAS ID=745-62-0, Lipid ID=LMFA03010137, KEGG ID=C06475, HMP ID=HMDB02685, METLIN ID=3503 ]","CAS Number":"745-62-0","ChEBI ID":"","CompositeSpectrum":"(730.5654, 1983.2)(731.5604, 1011.57)(732.5489, 1236.5)(735.5041, 611.11)(357.26398, 11925.191)(358.26447, 4467.126)(359.2712, 6019.376)(379.2431, 1850.88)","Frequency":"35","Mass":"356.256","Compound Name":"PGF1?","HMP ID":"HMDB02685","Ionization mode":"+","LMP ID":"LMFA03010137"},{"Metabolite":"Gabapentin","retention index":"1.2758588","quantified m/z":"","PubChem ID":"","KEGG ID":"C07018","Alignment Value":"","Annotations":"Gabapentin [ C9 H17 N O2, mfg=90.41, db=90.41, overall=90.41, CAS ID=60142-96-3, KEGG ID=C07018, HMP ID=HMDB05015, METLIN ID=2989 ]","CAS Number":"60142-96-3","ChEBI ID":"","CompositeSpectrum":"(172.13356, 72681.94)(173.13478, 9839.396)(174.14226, 1564.85)(154.1238, 1129.7)(194.11581, 8507.095)","Frequency":"18","Mass":"171.1259","Compound Name":"Gabapentin","HMP ID":"HMDB05015","Ionization mode":"+","LMP ID":""},{"Metabolite":"C6 H14 O3","retention index":"1.2752339","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C6 H14 O3, mfg=95.27, overall=95.27 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(135.10144, 104245.125)(136.10551, 7747.4883)(137.09879, 2374.8499)(117.09086, 7038.672)(118.087006, 1666.87)(152.12788, 10292.657)(153.12845, 1776.9922)(154.1231, 1916.3162)(157.08441, 6447.9497)(158.08853, 1748.5845)(159.07849, 1713.8701)","Frequency":"37","Mass":"134.0943","Compound Name":"C6 H14 O3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"193.1078@1.2766911","retention index":"1.2766911","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(194.11526, 26837.975)(195.1229, 22878.72)","Frequency":"5","Mass":"193.1078","Compound Name":"193.1078@1.2766911","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Ethyl acetate","retention index":"1.2749375","quantified m/z":"","PubChem ID":"","KEGG ID":"C00849","Alignment Value":"","Annotations":"Ethyl acetate [ C4 H8 O2, mfg=68.60, db=54.61, overall=61.61, CAS ID=141-78-6, KEGG ID=C00849, METLIN ID=65539 ]","CAS Number":"141-78-6","ChEBI ID":"","CompositeSpectrum":"(177.11157, 3561.3914)(178.1226, 517.98)(194.14096, 4276.615)(89.05975, 14074.924)(90.06119, 1179.4438)(91.0543, 1579.78)","Frequency":"35","Mass":"88.0525","Compound Name":"Ethyl acetate","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"151.1206@1.3107114","retention index":"1.3107114","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(152.12758, 14438.495)(153.13115, 2556.025)(154.12296, 2010.095)","Frequency":"4","Mass":"151.1206","Compound Name":"151.1206@1.3107114","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Glucosylceramide (d18:1/24:1(15Z))","retention index":"1.2865404","quantified m/z":"","PubChem ID":"","KEGG ID":"C01190","Alignment Value":"","Annotations":"Glucosylceramide (d18:1/24:1(15Z)) [ C48 H91 N O8, db=73.72, overall=73.72, CAS ID=85305-87-9, KEGG ID=C01190, HMP ID=HMDB04975, METLIN ID=7228 ]","CAS Number":"85305-87-9","ChEBI ID":"","CompositeSpectrum":"(810.68024, 3016.5327)(811.68384, 1690.7113)(812.68787, 1111.8679)(792.6698, 1046.75)(832.6585, 1944.7975)(833.6593, 1167.67)","Frequency":"32","Mass":"809.6716","Compound Name":"Glucosylceramide (d18:1/24:1(15Z))","HMP ID":"HMDB04975","Ionization mode":"+","LMP ID":""},{"Metabolite":"C34 H66 N O3 S","retention index":"1.2776334","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C34 H66 N O3 S, mfg=64.76, overall=64.76 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(569.48816, 4482.7876)(570.4823, 2293.8794)(571.4823, 1021.06)(586.51996, 1975.5968)(587.5221, 1287.3049)(588.4997, 1216.15)(591.4692, 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3247.81)","Frequency":"4","Mass":"187.0858","Compound Name":"187.0858@1.2790374","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"810.6776@1.277","retention index":"1.277","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(811.6849, 3105.0)(812.6883, 1233.15)","Frequency":"1","Mass":"810.6776","Compound Name":"810.6776@1.277","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"567.4705@1.3292016","retention index":"1.3292016","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(568.4776, 6086.309)(569.4824, 2773.2502)(570.4676, 1863.518)","Frequency":"11","Mass":"567.4705","Compound Name":"567.4705@1.3292016","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C39 H68 N2 O S","retention index":"1.2928835","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C39 H68 N2 O S, mfg=80.34, overall=80.34 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(613.5141, 6666.417)(614.51135, 3062.6548)(615.517, 1036.0361)(616.5174, 835.81)(635.494, 3749.306)(636.49316, 1434.1967)","Frequency":"33","Mass":"612.5066","Compound Name":"C39 H68 N2 O S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C10 H25 Cl N4 O2","retention index":"1.2768006","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C10 H25 Cl N4 O2, mfg=70.87, overall=70.87 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(537.34, 1354.84)(554.3674, 743.3)(269.17474, 10852.292)(270.17606, 2782.275)(271.1697, 2983.75)(286.20273, 4009.168)(287.2129, 1281.7)","Frequency":"27","Mass":"268.1677","Compound Name":"C10 H25 Cl N4 O2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Inulicin","retention index":"1.2867934","quantified m/z":"","PubChem ID":"","KEGG ID":"C09483","Alignment Value":"","Annotations":"Inulicin [ C17 H24 O5, mfg=77.91, db=77.78, overall=77.84, CAS ID=33627-41-7, KEGG ID=C09483, METLIN ID=67737 ]","CAS Number":"33627-41-7","ChEBI ID":"","CompositeSpectrum":"(309.16898, 12420.762)(310.17264, 3006.0212)(291.1632, 1350.15)","Frequency":"27","Mass":"308.1619","Compound Name":"Inulicin","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"799.2405@1.2140714","retention index":"1.2140714","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(800.24884, 1214.1367)(801.2478, 654.135)","Frequency":"3","Mass":"799.2405","Compound Name":"799.2405@1.2140714","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"TG(17:0/17:1(10Z)/17:0) (d5)","retention index":"1.2885","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"TG(17:0/17:1(10Z)/17:0) (d5) [ C54 H97 D5 O6, db=48.34, overall=48.34, Lipid ID=LMGL03010012, METLIN ID=36804 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(874.7849, 10490.656)(875.7881, 6526.7524)(876.8006, 30831.273)(877.8047, 23376.72)(878.8085, 7209.02)(879.8096, 3837.73)(880.8145, 591.95)","Frequency":"8","Mass":"873.778","Compound Name":"TG(17:0/17:1(10Z)/17:0) (d5)","HMP ID":"","Ionization mode":"+","LMP ID":"LMGL03010012"},{"Metabolite":"C12 H21 N O3","retention index":"1.2866449","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C12 H21 N O3, mfg=74.75, overall=74.75 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(455.30923, 1249.9567)(228.15941, 43041.883)(229.16068, 8177.388)(250.14238, 7177.9707)","Frequency":"35","Mass":"227.1522","Compound Name":"C12 H21 N O3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Gly Cys Trp","retention index":"1.2832457","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"Gly Cys Trp [ C16 H20 N4 O4 S, mfg=47.06, db=53.14, overall=50.10, METLIN ID=18498 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(382.1548, 2677.3433)(383.1595, 1151.5479)","Frequency":"13","Mass":"381.1468","Compound Name":"Gly Cys Trp","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"899.7936@1.288707","retention index":"1.288707","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(900.8013, 3942.2642)(901.8034, 3797.0833)(902.81647, 17226.465)(903.8191, 10898.765)(904.8262, 4287.405)(905.8319, 2998.56)(917.8294, 1356.87)(918.8339, 959.63)","Frequency":"5","Mass":"899.7936","Compound Name":"899.7936@1.288707","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"847.7625@1.2742087","retention index":"1.2742087","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(848.7695, 2750.9365)(849.7721, 1203.3201)(850.7837, 2123.6602)(851.7879, 1726.76)(852.793, 684.62)","Frequency":"6","Mass":"847.7625","Compound Name":"847.7625@1.2742087","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"1242.3503@1.3562269","retention index":"1.3562269","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1243.3572, 1202.98)(1244.3595, 859.845)(1245.3572, 1044.915)","Frequency":"2","Mass":"1242.3503","Compound Name":"1242.3503@1.3562269","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C16 H33 N S2","retention index":"1.2909501","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C16 H33 N S2, mfg=81.93, overall=81.93 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(304.21167, 17547.678)(305.21347, 3901.6035)(306.2058, 1211.5371)(321.23587, 1566.2399)","Frequency":"35","Mass":"303.2043","Compound Name":"C16 H33 N S2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"251.1503@1.2736174","retention index":"1.2736174","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(252.16092, 21260.871)(253.1593, 3783.14)(254.1606, 3499.92)(274.139, 951.74)","Frequency":"4","Mass":"251.1503","Compound Name":"251.1503@1.2736174","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"144.126@1.288","retention index":"1.288","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(145.1333, 4754.62)","Frequency":"1","Mass":"144.126","Compound Name":"144.126@1.288","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C4 H7 Cl O2","retention index":"1.2954017","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C4 H7 Cl O2, mfg=47.26, overall=47.26 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(123.0205, 2394.5188)","Frequency":"15","Mass":"122.0132","Compound Name":"C4 H7 Cl O2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C8 H14","retention index":"1.2800136","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C8 H14, mfg=77.42, overall=77.42 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(111.11668, 9762.512)(112.119934, 1474.5067)(133.1014, 1574.15)","Frequency":"22","Mass":"110.1095","Compound Name":"C8 H14","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"68.0626@1.2812315","retention index":"1.2812315","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(69.0698, 2795.2415)(91.0542, 1116.15)","Frequency":"7","Mass":"68.0626","Compound Name":"68.0626@1.2812315","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C16 H36 Cl N2 S","retention index":"1.2905208","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C16 H36 Cl N2 S, mfg=76.54, overall=76.54 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(324.23737, 9924.092)(325.2395, 2529.2065)(326.2323, 2981.07)(346.2168, 1727.47)","Frequency":"28","Mass":"323.2303","Compound Name":"C16 H36 Cl N2 S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C11 H6 N3","retention index":"1.3000371","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C11 H6 N3, mfg=75.47, overall=75.47 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(181.06212, 12768.938)(182.07074, 1531.893)(163.0499, 1107.57)(203.04509, 835.22253)","Frequency":"35","Mass":"180.055","Compound Name":"C11 H6 N3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C12 H25 N O2","retention index":"1.3041483","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C12 H25 N O2, mfg=99.96, overall=99.96 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(216.19582, 155505.23)(217.19914, 21088.51)(218.20155, 2181.204)(219.1952, 461.73)(198.1852, 33644.58)(238.17796, 11846.764)(239.1799, 3339.0498)(240.18274, 3934.92)","Frequency":"35","Mass":"215.1886","Compound Name":"C12 H25 N O2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"IBMX","retention index":"1.302048","quantified m/z":"","PubChem ID":"","KEGG ID":"C13708","Alignment Value":"","Annotations":"IBMX [ C10 H14 N4 O2, mfg=78.23, db=78.00, overall=78.12, CAS ID=28822-58-4, KEGG ID=C13708, METLIN ID=44441 ]","CAS Number":"28822-58-4","ChEBI ID":"","CompositeSpectrum":"(223.11903, 10755.185)(224.12773, 4844.708)(225.11201, 6291.513)(226.1101, 827.96)(240.1451, 15413.901)(241.14629, 2425.5334)(242.14197, 913.8733)(245.1008, 1536.6061)","Frequency":"23","Mass":"222.1113","Compound Name":"IBMX","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C12 H26 O5","retention index":"1.3042215","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C12 H26 O5, mfg=99.20, overall=99.20 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mfg=91.42, overall=91.42 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(409.34183, 18666.115)(410.34485, 5784.6416)(411.3512, 1581.2657)(431.3229, 3913.2715)(432.32632, 1771.6406)(433.3305, 1140.4429)","Frequency":"37","Mass":"408.3347","Compound Name":"C24 H44 N2 O3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"3b,17a,21-Trihydroxypregnenone","retention index":"1.3938074","quantified m/z":"","PubChem ID":"","KEGG ID":"C05487","Alignment Value":"","Annotations":"3b,17a,21-Trihydroxypregnenone [ C21 H32 O4, mfg=65.81, db=65.78, overall=65.80, CAS ID=1167-48-2, KEGG ID=C05487, HMP ID=HMDB00382, METLIN ID=5371 ]","CAS Number":"1167-48-2","ChEBI ID":"","CompositeSpectrum":"(349.2369, 14351.634)(350.2374, 4318.87)(351.2383, 1708.1327)","Frequency":"34","Mass":"348.2299","Compound Name":"3b,17a,21-Trihydroxypregnenone","HMP ID":"HMDB00382","Ionization mode":"+","LMP ID":""},{"Metabolite":"215.187@1.3885019","retention index":"1.3885019","quantified m/z":"","PubChem 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ID":"","CompositeSpectrum":"(453.29144, 1192.1687)(216.15933, 81211.91)(217.16246, 9727.372)(218.16353, 1423.1809)(198.14897, 71449.41)(199.15218, 9546.631)(200.1623, 1797.1218)(233.1884, 1294.91)(238.14201, 31955.273)(239.14836, 7419.543)(240.14644, 1716.8168)","Frequency":"37","Mass":"215.1523","Compound Name":"Ethyl 3-(N-butylacetamido)propionate","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"252.1351@1.4030237","retention index":"1.4030237","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(505.27985, 728.20996)(253.14302, 18653.887)(254.15102, 3409.9634)","Frequency":"12","Mass":"252.1351","Compound Name":"252.1351@1.4030237","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C23 H42 N2 O3","retention index":"1.4159284","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C23 H42 N2 O3, mfg=89.38, overall=89.38 ]","CAS 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955.37)","Frequency":"9","Mass":"639.528","Compound Name":"639.528@1.4363276","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"142.1095@1.413","retention index":"1.413","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(143.1168, 8442.78)(144.1238, 1283.57)","Frequency":"1","Mass":"142.1095","Compound Name":"142.1095@1.413","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"422.3132@1.4236064","retention index":"1.4236064","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(423.32077, 3713.3796)(424.31885, 1656.4967)(445.30127, 1113.9961)","Frequency":"12","Mass":"422.3132","Compound Name":"422.3132@1.4236064","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C15 H32 O6 + 1.4153607","retention index":"1.4153607","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment 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mfg=84.87, overall=84.87 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(106.06516, 31632.363)(107.06928, 2989.5725)","Frequency":"23","Mass":"105.0579","Compound Name":"C7 H7 N","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"697.5359@1.4407479","retention index":"1.4407479","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(698.5431, 2308.936)(699.54504, 1253.2075)","Frequency":"5","Mass":"697.5359","Compound Name":"697.5359@1.4407479","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"11-amino-undecanoic acid + 1.4218489","retention index":"1.4218489","quantified m/z":"","PubChem ID":"","KEGG ID":"C19325","Alignment Value":"","Annotations":"11-amino-undecanoic acid [ C11 H23 N O2, mfg=76.62, db=76.59, overall=76.61, KEGG ID=C19325, METLIN ID=35923 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(425.33386, 1716.38)(426.3285, 1334.77)(427.3459, 879.54)(202.17978, 6095.1035)(203.18233, 1138.133)(224.16301, 2249.896)","Frequency":"31","Mass":"201.1725","Compound Name":"11-amino-undecanoic acid + 1.4218489","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Poloxalene","retention index":"1.4281267","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"Poloxalene [ C7 H16 O4, mfg=58.82, db=46.75, overall=52.78, CAS ID=, METLIN ID=43312 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(165.112, 18695.834)(166.11589, 3947.878)(167.1055, 4038.56)(182.13925, 7903.0557)(183.14038, 1337.9998)(184.1324, 900.53)","Frequency":"32","Mass":"164.105","Compound Name":"Poloxalene","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"324.0876@1.428","retention index":"1.428","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(325.0949, 1362.57)","Frequency":"1","Mass":"324.0876","Compound 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ID":"","Alignment Value":"","Annotations":"[ C10 H19 N8 O2, mfg=87.73, overall=87.73 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(284.17102, 17401.898)(285.17282, 3343.7788)(286.1712, 943.6294)(301.2016, 1679.09)","Frequency":"30","Mass":"283.1636","Compound Name":"C10 H19 N8 O2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"807.6566@1.4376022","retention index":"1.4376022","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(808.6645, 1073.7167)(809.6687, 799.59)(810.6811, 2368.75)(811.6852, 1229.12)(812.6894, 578.43)(830.6423, 681.45)","Frequency":"3","Mass":"807.6566","Compound Name":"807.6566@1.4376022","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"231.1832@1.433","retention index":"1.433","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(232.1905, 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1660.995)","Frequency":"37","Mass":"366.2613","Compound Name":"C18 H38 O7 + 1.4355944","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C25 Cl3 N4 O7","retention index":"1.4470781","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C25 Cl3 N4 O7, mfg=85.96, overall=85.96 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(573.8898, 2882.3352)(574.8933, 1229.1583)(575.88934, 3201.7131)(576.89154, 739.37)(577.8866, 1256.085)(595.8734, 1226.88)","Frequency":"8","Mass":"572.8834","Compound Name":"C25 Cl3 N4 O7","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"297.1787@1.4533364","retention index":"1.4533364","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(298.18597, 29210.307)(299.18863, 5543.959)","Frequency":"21","Mass":"297.1787","Compound Name":"297.1787@1.4533364","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C22 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ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(396.27374, 4011.4475)(397.27463, 1633.8113)(398.2776, 1054.754)(413.2984, 911.36)(418.2524, 2515.43)","Frequency":"11","Mass":"395.2661","Compound Name":"395.2661@1.4675807","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C13 H32 N3 S2","retention index":"1.4686724","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C13 H32 N3 S2, mfg=67.06, overall=67.06 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(295.21158, 15339.898)(296.21143, 4986.8613)(297.2111, 1238.63)(277.1984, 1487.89)(312.23758, 9033.668)(313.24533, 2804.9534)(314.2471, 1391.64)(317.19214, 1254.88)","Frequency":"33","Mass":"294.204","Compound Name":"C13 H32 N3 S2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"164.0693@1.4415498","retention index":"1.4415498","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment 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990.81506)","Frequency":"21","Mass":"809.6729","Compound Name":"Glucosylceramide (d18:1/24:1(15Z)) + 1.4387408","HMP ID":"HMDB04975","Ionization mode":"+","LMP ID":""},{"Metabolite":"369.2381@1.4220941","retention index":"1.4220941","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(370.24628, 5239.1914)(371.25, 1758.1456)","Frequency":"8","Mass":"369.2381","Compound Name":"369.2381@1.4220941","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"199.0304@1.4476855","retention index":"1.4476855","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(200.03784, 4457.9106)(201.04083, 995.3567)(202.0376, 593.55)(217.06079, 920.105)","Frequency":"16","Mass":"199.0304","Compound Name":"199.0304@1.4476855","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Cinnamyl alcohol + 1.4422443","retention 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Number":"","ChEBI ID":"","CompositeSpectrum":"(425.33707, 5768.9146)(426.33627, 3741.2202)(427.34583, 1822.3401)","Frequency":"5","Mass":"424.3296","Compound Name":"424.3296@1.4570276","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"888.626@1.4506489","retention index":"1.4506489","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(889.63324, 2346.8958)(890.63904, 1538.3625)(891.6437, 973.30817)(911.61487, 1228.5033)(912.6206, 902.1627)(913.635, 697.38)","Frequency":"31","Mass":"888.626","Compound Name":"888.626@1.4506489","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Sesamex","retention index":"1.4458069","quantified m/z":"","PubChem ID":"","KEGG ID":"C19146","Alignment Value":"","Annotations":"Sesamex [ C15 H22 O6, mfg=90.78, db=90.72, overall=90.75, CAS ID=51-14-9, KEGG ID=C19146, METLIN ID=72887 ]","CAS Number":"51-14-9","ChEBI ID":"","CompositeSpectrum":"(619.2728, 1194.9691)(620.2758, 838.24)(299.14816, 9072.182)(300.15143, 2220.1978)(301.15268, 1082.8365)(316.17636, 1761.0801)(321.13092, 16120.354)(322.1352, 3144.4272)(323.14417, 718.1)","Frequency":"33","Mass":"298.1413","Compound Name":"Sesamex","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"123.0348@1.4523035","retention index":"1.4523035","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(124.041794, 11720.57)(125.043076, 865.18396)(126.0381, 695.87)","Frequency":"5","Mass":"123.0348","Compound Name":"123.0348@1.4523035","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"L-Methionine S-oxide","retention index":"1.4467877","quantified m/z":"","PubChem ID":"","KEGG ID":"C02989","Alignment Value":"","Annotations":"L-Methionine S-oxide [ C5 H11 N O3 S, mfg=63.80, db=63.76, overall=63.78, CAS ID=3226-65-1, KEGG ID=C02989, HMP ID=HMDB02005, METLIN ID=63430 ]","CAS Number":"3226-65-1","ChEBI ID":"","CompositeSpectrum":"(166.05273, 12074.856)(167.05318, 1411.8904)(188.03519, 1452.5876)","Frequency":"25","Mass":"165.0457","Compound Name":"L-Methionine S-oxide","HMP ID":"HMDB02005","Ionization mode":"+","LMP ID":""},{"Metabolite":"C28 H45 N2 S","retention index":"1.4503454","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C28 H45 N2 S, mfg=94.42, overall=94.42 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(442.33685, 7385.776)(443.34012, 2214.5544)(444.33612, 779.6043)","Frequency":"34","Mass":"441.3297","Compound Name":"C28 H45 N2 S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C24 H46 N5 O2 + 1.4477767","retention index":"1.4477767","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C24 H46 N5 O2, mfg=71.58, overall=71.58 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(437.37277, 3384.3972)(438.37613, 1273.9569)(459.35107, 1249.11)","Frequency":"25","Mass":"436.3654","Compound Name":"C24 H46 N5 O2 + 1.4477767","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Capryloylglycine","retention index":"1.4579339","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"Capryloylglycine [ C10 H19 N O3, mfg=95.72, db=89.51, overall=92.62, CAS ID=14246-53-8, HMP ID=HMDB00832, METLIN ID=5795 ]","CAS Number":"14246-53-8","ChEBI ID":"","CompositeSpectrum":"(425.26382, 1269.0116)(202.1438, 35991.367)(203.14615, 4843.505)(204.14598, 1089.589)(184.13313, 42267.76)(185.13493, 6114.9766)(186.14563, 1304.835)(224.12663, 15997.788)(225.12338, 3494.6665)(226.12413, 4784.0557)(227.1307, 3083.88)","Frequency":"37","Mass":"201.1366","Compound Name":"Capryloylglycine","HMP ID":"HMDB00832","Ionization mode":"+","LMP ID":""},{"Metabolite":"112.0272@1.453555","retention index":"1.453555","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(113.03456, 2729.9414)","Frequency":"8","Mass":"112.0272","Compound Name":"112.0272@1.453555","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C9 H12 Cl3 N2 O3 S5","retention index":"1.4548478","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C9 H12 Cl3 N2 O3 S5, mfg=87.00, overall=87.00 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(461.8579, 3823.5615)(462.85898, 1004.9417)(463.85544, 5601.3687)(464.85764, 485.25998)(465.85358, 1993.25)","Frequency":"16","Mass":"460.8498","Compound Name":"C9 H12 Cl3 N2 O3 S5","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"875.9089@1.457","retention index":"1.457","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(876.9161, 856.86)(877.9182, 741.05)(878.9131, 857.25)","Frequency":"1","Mass":"875.9089","Compound Name":"875.9089@1.457","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"653.5952@1.457","retention index":"1.457","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(654.6025, 1274.93)","Frequency":"1","Mass":"653.5952","Compound Name":"653.5952@1.457","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"155.1307@1.4578391","retention index":"1.4578391","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(156.13797, 7381.6655)(157.13928, 1061.1356)(138.12761, 2615.2483)","Frequency":"16","Mass":"155.1307","Compound Name":"155.1307@1.4578391","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"(23S)-3?,7?,23-Trihydroxy-5?-cholan-24-oic Acid","retention index":"1.4736587","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"(23S)-3?,7?,23-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, mfg=47.58, db=67.52, overall=57.55, METLIN ID=42697 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(431.27667, 3044.2246)(432.27994, 1602.4615)(433.28018, 1117.4425)(413.26624, 1842.7866)","Frequency":"14","Mass":"430.2689","Compound Name":"(23S)-3?,7?,23-Trihydroxy-5?-cholan-24-oic Acid","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"606.5442@1.4685904","retention index":"1.4685904","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(607.5522, 1728.23)(608.5537, 967.965)(629.53394, 843.63)","Frequency":"3","Mass":"606.5442","Compound Name":"606.5442@1.4685904","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"346.2135@1.4164741","retention index":"1.4164741","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(693.4435, 635.89)(347.22116, 5455.722)(348.2211, 1966.9598)","Frequency":"15","Mass":"346.2135","Compound Name":"346.2135@1.4164741","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"1021.5897@1.4562316","retention index":"1.4562316","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1022.59717, 1195.5834)(1023.5992, 848.32666)(1024.6016, 1421.2167)(1025.603, 770.63)(1026.595, 1120.99)","Frequency":"3","Mass":"1021.5897","Compound Name":"1021.5897@1.4562316","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"465.8054@1.4573964","retention index":"1.4573964","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(466.81284, 3002.2263)","Frequency":"8","Mass":"465.8054","Compound Name":"465.8054@1.4573964","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C17 H2 Cl2 O2 S5","retention index":"1.4564052","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C17 H2 Cl2 O2 S5, mfg=63.70, overall=63.70 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(936.6189, 521.05)(468.81113, 2825.9731)(469.8069, 747.83)(470.8086, 1657.04)","Frequency":"10","Mass":"467.8038","Compound Name":"C17 H2 Cl2 O2 S5","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"3b,17a,21-Trihydroxypregnenone + 1.4572551","retention index":"1.4572551","quantified m/z":"","PubChem ID":"","KEGG ID":"C05487","Alignment Value":"","Annotations":"3b,17a,21-Trihydroxypregnenone [ C21 H32 O4, mfg=61.08, db=61.05, overall=61.07, CAS ID=1167-48-2, KEGG ID=C05487, HMP ID=HMDB00382, METLIN ID=5371 ]","CAS Number":"1167-48-2","ChEBI ID":"","CompositeSpectrum":"(349.23697, 9074.427)(350.23755, 3013.589)(351.2389, 1362.3646)","Frequency":"29","Mass":"348.2298","Compound Name":"3b,17a,21-Trihydroxypregnenone + 1.4572551","HMP ID":"HMDB00382","Ionization mode":"+","LMP ID":""},{"Metabolite":"590.2951@1.4653131","retention index":"1.4653131","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(591.3022, 7158.4233)(592.30664, 2952.714)(593.31665, 906.44)(613.2842, 4056.6958)(614.2881, 1726.5752)(615.2938, 761.53503)","Frequency":"8","Mass":"590.2951","Compound Name":"590.2951@1.4653131","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"n-decanohydroxamic acid + 1.4612739","retention index":"1.4612739","quantified m/z":"","PubChem ID":"","KEGG ID":"C12889","Alignment Value":"","Annotations":"n-decanohydroxamic acid [ C10 H21 N O2, mfg=65.13, db=65.10, overall=65.12, Lipid ID=LMFA00000007, KEGG ID=C12889, METLIN ID=45746 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(397.30112, 1059.15)(188.16418, 7301.4478)(189.16698, 1229.5143)(190.15741, 679.69)(170.1536, 2339.78)(210.1479, 2529.22)","Frequency":"31","Mass":"187.157","Compound 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mfg=69.80, overall=69.80 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(409.342, 3799.42)(410.3442, 1454.6959)(411.34274, 1046.2075)(431.32294, 1042.1362)(432.3251, 676.93)","Frequency":"28","Mass":"408.335","Compound Name":"C21 H47 Cl N3 O2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"355.2209@1.5061167","retention index":"1.5061167","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(356.22815, 8942.778)(357.2305, 2267.5364)(358.2309, 950.43005)","Frequency":"26","Mass":"355.2209","Compound Name":"355.2209@1.5061167","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"424.3306@1.4944581","retention index":"1.4944581","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(425.3376, 4043.886)(426.3381, 1088.55)(427.3448, 643.35)","Frequency":"5","Mass":"424.3306","Compound 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KEGG ID=C01826, METLIN ID=35949 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(235.1671, 1703.425)(118.085976, 40968.047)(119.08801, 3546.2046)(120.08983, 747.15283)","Frequency":"35","Mass":"117.0787","Compound Name":"2S-amino-pentanoic acid","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Hygrine","retention index":"1.5406988","quantified m/z":"","PubChem ID":"","KEGG ID":"C06179","Alignment Value":"","Annotations":"Hygrine [ C8 H15 N O, mfg=78.48, db=78.47, overall=78.47, CAS ID=496-49-1, KEGG ID=C06179, METLIN ID=3268 ]","CAS Number":"496-49-1","ChEBI ID":"","CompositeSpectrum":"(142.1225, 12654.83)(143.12315, 1365.6909)(124.111534, 4806.2437)","Frequency":"32","Mass":"141.1153","Compound Name":"Hygrine","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"225.1215@1.5357976","retention index":"1.5357976","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(451.252, 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ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(342.17267, 3445.6472)(343.16748, 1338.1234)(344.164, 1138.44)","Frequency":"15","Mass":"341.1655","Compound Name":"341.1655@1.5381052","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"270.0577@1.5355291","retention index":"1.5355291","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(271.06512, 3879.1772)(272.06934, 859.19336)","Frequency":"8","Mass":"270.0577","Compound Name":"270.0577@1.5355291","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"87.0321@1.534199","retention index":"1.534199","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(88.039246, 5203.77)(89.0353, 733.61)","Frequency":"2","Mass":"87.0321","Compound Name":"87.0321@1.534199","HMP ID":"","Ionization mode":"+","LMP 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ID":"","CompositeSpectrum":"(425.1044, 3369.937)(426.1075, 1009.8046)(427.1058, 605.1)","Frequency":"29","Mass":"424.0969","Compound Name":"HPF","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C10 H22 O5","retention index":"1.5606096","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C10 H22 O5, mfg=95.60, overall=95.60 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(445.295, 660.38)(223.15392, 29277.41)(224.15709, 4060.1584)(225.15349, 805.31494)(240.17961, 2446.07)(241.1792, 630.83)(245.13637, 2581.9568)(246.13625, 1189.015)","Frequency":"36","Mass":"222.1467","Compound Name":"C10 H22 O5","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"426.2063@1.5540903","retention index":"1.5540903","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(427.2129, 3252.4226)","Frequency":"21","Mass":"426.2063","Compound 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ID":"","CompositeSpectrum":"(253.1302, 9032.007)(254.13727, 4031.883)(255.12625, 1231.0449)(270.15512, 13015.827)(271.15622, 2777.1057)(272.1564, 1663.98)(275.11176, 5687.1123)(276.11713, 1756.63)","Frequency":"12","Mass":"252.1219","Compound Name":"252.1219@1.6066027","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"1023.2957@1.576276","retention index":"1.576276","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1024.303, 1941.29)(1025.2999, 923.505)(1026.3007, 912.04)","Frequency":"2","Mass":"1023.2957","Compound Name":"1023.2957@1.576276","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"366.0781@1.5750086","retention index":"1.5750086","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(367.08572, 8429.524)(368.08737, 2839.39)(369.0904, 906.82)(389.06744, 1686.395)","Frequency":"7","Mass":"366.0781","Compound Name":"366.0781@1.5750086","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"205.0221@1.5731872","retention index":"1.5731872","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(411.0512, 1426.3)(206.02945, 5166.985)(207.0329, 857.34)","Frequency":"2","Mass":"205.0221","Compound Name":"205.0221@1.5731872","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C3 H8 O6","retention index":"1.5766917","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C3 H8 O6, mfg=43.98, overall=43.98 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(141.04045, 16846.617)(142.04715, 1244.2456)(143.03265, 10210.915)(144.0365, 879.11)(158.0651, 2055.11)","Frequency":"18","Mass":"140.0332","Compound Name":"C3 H8 O6","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"683.5548@1.6076483","retention 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1473.5029)","Frequency":"22","Mass":"99.0684","Compound Name":"99.0684@1.5804135","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"314.1265@1.5505073","retention index":"1.5505073","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(315.13666, 4534.1416)(316.13983, 1432.4226)(332.1581, 1560.74)","Frequency":"5","Mass":"314.1265","Compound Name":"314.1265@1.5505073","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"282.9644@1.5796199","retention index":"1.5796199","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(283.97195, 2969.5151)(284.9728, 809.78)(300.9968, 841.97)(305.9533, 1346.0)","Frequency":"2","Mass":"282.9644","Compound Name":"282.9644@1.5796199","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"168.0284@1.5805875","retention index":"1.5805875","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(169.03572, 2892.71)","Frequency":"3","Mass":"168.0284","Compound Name":"168.0284@1.5805875","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C17 H32 N5 O2","retention index":"1.6212102","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C17 H32 N5 O2, mfg=70.83, overall=70.83 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(339.26285, 4086.1218)(340.26465, 1502.8823)(341.26685, 719.04004)(361.24402, 1179.146)(362.2508, 353.21)","Frequency":"17","Mass":"338.2559","Compound Name":"C17 H32 N5 O2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C28 H13 N O3 S3","retention index":"1.5863147","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C28 H13 N O3 S3, mfg=86.06, overall=86.06 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(508.01294, 4338.9204)(509.0148, 1494.0294)(510.0174, 907.37)","Frequency":"20","Mass":"507.0061","Compound Name":"C28 H13 N O3 S3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"?-Caprolactam","retention index":"1.5871117","quantified m/z":"","PubChem ID":"","KEGG ID":"C06593","Alignment Value":"","Annotations":"?-Caprolactam [ C6 H11 N O, mfg=99.93, db=99.93, overall=99.93, CAS ID=105-60-2, KEGG ID=C06593, METLIN ID=44753 ]","CAS Number":"105-60-2","ChEBI ID":"","CompositeSpectrum":"(227.17514, 4275.033)(249.1574, 1485.65)(114.09128, 223279.23)(115.0944, 15318.72)(116.099945, 1162.8032)","Frequency":"35","Mass":"113.084","Compound Name":"?-Caprolactam","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"703.0916@1.582","retention index":"1.582","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(704.0989, 1264.97)","Frequency":"1","Mass":"703.0916","Compound Name":"703.0916@1.582","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"116.0475@1.5818058","retention index":"1.5818058","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(117.05483, 5737.0054)(118.0629, 616.92)(99.0451, 1953.78)","Frequency":"6","Mass":"116.0475","Compound Name":"116.0475@1.5818058","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C36 H4 N6","retention index":"1.5829734","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C36 H4 N6, mfg=59.41, overall=59.41 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(521.0591, 2347.024)(522.0576, 1197.8912)","Frequency":"15","Mass":"520.0519","Compound Name":"C36 H4 N6","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Thymine","retention index":"1.5834508","quantified m/z":"","PubChem ID":"","KEGG ID":"C00178","Alignment Value":"","Annotations":"Thymine [ C5 H6 N2 O2, mfg=84.71, db=84.71, overall=84.71, CAS ID=65-71-4, KEGG ID=C00178, HMP ID=HMDB00262, METLIN ID=290 ]","CAS Number":"65-71-4","ChEBI ID":"","CompositeSpectrum":"(253.09265, 583.72)(127.050224, 102148.0)(128.0539, 6288.418)(129.05406, 7779.604)(130.0568, 515.395)","Frequency":"36","Mass":"126.0429","Compound Name":"Thymine","HMP ID":"HMDB00262","Ionization mode":"+","LMP ID":""},{"Metabolite":"C41 H13 N3 O2","retention index":"1.5845461","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C41 H13 N3 O2, mfg=61.38, overall=61.38 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(580.1103, 2511.6125)(581.1049, 1143.8584)","Frequency":"16","Mass":"579.1029","Compound Name":"C41 H13 N3 O2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"324.004@1.5975038","retention index":"1.5975038","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(325.01233, 1789.6224)(326.01074, 603.6)","Frequency":"8","Mass":"324.004","Compound Name":"324.004@1.5975038","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C20 H5 N3 O6","retention index":"1.5859098","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C20 H5 N3 O6, mfg=66.89, overall=66.89 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(384.0252, 2864.0222)(385.0275, 1009.49274)(406.00705, 1289.8947)(407.00815, 790.735)","Frequency":"31","Mass":"383.0179","Compound Name":"C20 H5 N3 O6","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"80.0262@1.6105705","retention index":"1.6105705","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(178.0876, 1633.02)(81.033516, 3661.527)","Frequency":"7","Mass":"80.0262","Compound Name":"80.0262@1.6105705","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"412.0836@1.6008236","retention index":"1.6008236","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(413.0893, 3413.9075)(414.094, 860.6533)(435.0748, 1446.82)","Frequency":"4","Mass":"412.0836","Compound Name":"412.0836@1.6008236","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C32 H16 N5 S3","retention index":"1.5848763","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C32 H16 N5 S3, mfg=82.46, overall=41.23 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(567.06415, 2432.7468)(568.0656, 1086.7588)(569.06775, 651.31995)(589.04456, 861.54504)","Frequency":"21","Mass":"566.0567","Compound Name":"C32 H16 N5 S3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"DL-2-Aminooctanoic acid","retention index":"1.6105052","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"DL-2-Aminooctanoic acid [ C8 H17 N O2, mfg=61.91, db=61.89, overall=61.90, CAS ID=664-90-6, HMP 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ID":"","CompositeSpectrum":"(243.20659, 9853.515)(244.20511, 2421.2122)(245.2123, 843.11)(265.1864, 2271.1934)","Frequency":"11","Mass":"242.1992","Compound Name":"242.1992@1.6383109","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Indole-3-acetaldoxime N-oxide","retention index":"1.6340783","quantified m/z":"","PubChem ID":"","KEGG ID":"C17204","Alignment Value":"","Annotations":"Indole-3-acetaldoxime N-oxide [ C10 H10 N2 O2, mfg=80.27, db=80.26, overall=80.26, KEGG ID=C17204, METLIN ID=71605 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(381.1547, 715.5)(191.08163, 20139.377)(192.08662, 2748.8083)","Frequency":"17","Mass":"190.0742","Compound Name":"Indole-3-acetaldoxime N-oxide","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"256.2147@1.6391042","retention index":"1.6391042","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(257.2221, 4524.37)(258.2245, 1026.5651)","Frequency":"4","Mass":"256.2147","Compound Name":"256.2147@1.6391042","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"655.5237@1.674741","retention index":"1.674741","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(656.5307, 6422.2227)(657.5343, 2611.9875)(658.5251, 1160.3525)","Frequency":"4","Mass":"655.5237","Compound Name":"655.5237@1.674741","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C8 H26 Cl N9","retention index":"1.6481801","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C8 H26 Cl N9, mfg=69.32, overall=69.32 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(284.20615, 6702.9155)(285.21008, 1430.7126)(286.2019, 1667.905)","Frequency":"17","Mass":"283.1989","Compound Name":"C8 H26 Cl N9","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"N-Valerylglycine methyl ester","retention 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ID":""},{"Metabolite":"2''-Deoxyuridine","retention index":"1.6537197","quantified m/z":"","PubChem ID":"","KEGG ID":"C00526","Alignment Value":"","Annotations":"2''-Deoxyuridine [ C9 H12 N2 O5, mfg=96.09, db=96.08, overall=96.08, CAS ID=951-78-0, KEGG ID=C00526, METLIN ID=91 ]","CAS Number":"951-78-0","ChEBI ID":"","CompositeSpectrum":"(457.1563, 3863.3865)(458.15884, 1387.104)(459.16193, 1045.905)(479.13818, 1595.3508)(480.14374, 764.5)(229.08206, 4185.751)(230.08804, 1203.3875)(211.0718, 1015.89)(251.06403, 33458.285)(252.06647, 4558.638)(253.06978, 1182.715)","Frequency":"17","Mass":"228.0748","Compound Name":"2''-Deoxyuridine","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"597.0766@1.652191","retention index":"1.652191","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(598.0843, 1676.5468)(599.08795, 996.1875)(620.0666, 630.41)","Frequency":"6","Mass":"597.0766","Compound 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overall=59.29 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(207.07704, 10102.587)(208.0827, 2259.7444)(229.0592, 747.32)","Frequency":"19","Mass":"206.0698","Compound Name":"C13 H8 N3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"551.0709@1.6597849","retention index":"1.6597849","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(552.07874, 1952.5042)(553.0795, 825.8)(574.0585, 772.9)","Frequency":"5","Mass":"551.0709","Compound Name":"551.0709@1.6597849","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"294.0655@1.6613804","retention index":"1.6613804","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(295.07208, 3064.39)(296.0815, 557.27)","Frequency":"4","Mass":"294.0655","Compound Name":"294.0655@1.6613804","HMP ID":"","Ionization mode":"+","LMP 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1618.13)","Frequency":"20","Mass":"183.0894","Compound Name":"(-)-Epinephrine","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"1158.3073@1.7235371","retention index":"1.7235371","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1159.3156, 1455.0225)(1160.3174, 1461.8301)(1161.3168, 1270.905)(1162.3168, 863.45)","Frequency":"4","Mass":"1158.3073","Compound Name":"1158.3073@1.7235371","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C11 H18 N6 O S2","retention index":"1.7209738","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C11 H18 N6 O S2, mfg=79.88, overall=79.88 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(629.1936, 855.82)(315.10455, 9117.919)(316.1122, 1395.0195)(317.10962, 749.70996)","Frequency":"31","Mass":"314.0973","Compound Name":"C11 H18 N6 O S2","HMP ID":"","Ionization mode":"+","LMP 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733.35)","Frequency":"7","Mass":"1232.3281","Compound Name":"1232.3281@1.725902","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"132.0787@1.732821","retention index":"1.732821","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(282.19113, 1402.7965)(287.1468, 1404.25)(133.0862, 11400.234)(134.0892, 1436.2937)(135.08286, 769.45496)","Frequency":"16","Mass":"132.0787","Compound Name":"132.0787@1.732821","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Niacinamide","retention index":"1.7314665","quantified m/z":"","PubChem ID":"","KEGG ID":"C00153","Alignment Value":"","Annotations":"Niacinamide [ C6 H6 N2 O, mfg=99.40, db=99.40, overall=99.40, CAS ID=98-92-0, KEGG ID=C00153, HMP ID=HMDB01406, METLIN ID=1497 ]","CAS Number":"98-92-0","ChEBI ID":"","CompositeSpectrum":"(267.0829, 1130.63)(123.05523, 2081925.4)(124.058556, 137459.84)(125.06383, 8128.2744)","Frequency":"37","Mass":"122.0479","Compound Name":"Niacinamide","HMP ID":"HMDB01406","Ionization mode":"+","LMP ID":""},{"Metabolite":"C6 H14 O4 + 1.7318975","retention index":"1.7318975","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C6 H14 O4, mfg=99.12, overall=99.12 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(151.09666, 212071.58)(152.10083, 14056.524)(153.10078, 2937.707)(168.1231, 83992.61)(169.12624, 7014.395)(170.12299, 1488.8484)(173.07863, 42667.594)(174.08276, 3355.034)","Frequency":"37","Mass":"150.0893","Compound Name":"C6 H14 O4 + 1.7318975","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"271.0727@1.726873","retention index":"1.726873","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(272.08008, 2297.852)","Frequency":"5","Mass":"271.0727","Compound Name":"271.0727@1.726873","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Butyric acid","retention index":"1.7315768","quantified m/z":"","PubChem ID":"","KEGG ID":"C00246","Alignment Value":"","Annotations":"Butyric acid [ C4 H8 O2, mfg=84.67, db=84.67, overall=84.67, CAS ID=107-92-6, Lipid ID=LMFA01010004, KEGG ID=C00246, HMP ID=HMDB00039, METLIN ID=107 ]","CAS Number":"107-92-6","ChEBI ID":"","CompositeSpectrum":"(89.05974, 21983.004)(90.06241, 1491.6528)(91.05455, 819.205)(106.0866, 663.36)","Frequency":"26","Mass":"88.0524","Compound Name":"Butyric acid","HMP ID":"HMDB00039","Ionization mode":"+","LMP ID":"LMFA01010004"},{"Metabolite":"2''-Hydroxydihydrodaidzein","retention index":"1.7302556","quantified m/z":"","PubChem ID":"","KEGG ID":"C03567","Alignment Value":"","Annotations":"2''-Hydroxydihydrodaidzein [ C15 H12 O5, mfg=83.39, db=83.33, overall=83.36, Lipid ID=LMPK12050463, KEGG ID=C03567, METLIN ID=47967 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(273.07596, 5404.4966)(274.0801, 1014.0081)","Frequency":"29","Mass":"272.069","Compound Name":"2''-Hydroxydihydrodaidzein","HMP ID":"","Ionization mode":"+","LMP ID":"LMPK12050463"},{"Metabolite":"371.1046@1.737","retention index":"1.737","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(372.1119, 1636.25)","Frequency":"1","Mass":"371.1046","Compound Name":"371.1046@1.737","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"N-Hydroxy-1-aminonaphthalene","retention index":"1.7373525","quantified m/z":"","PubChem ID":"","KEGG ID":"C14789","Alignment Value":"","Annotations":"N-Hydroxy-1-aminonaphthalene [ C10 H9 N O, mfg=41.27, db=75.22, overall=58.24, CAS ID=607-30-7, KEGG ID=C14789, METLIN ID=70323 ]","CAS Number":"607-30-7","ChEBI ID":"","CompositeSpectrum":"(341.12457, 12625.051)(342.1283, 2933.0046)","Frequency":"27","Mass":"340.1171","Compound Name":"N-Hydroxy-1-aminonaphthalene","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"235.1571@1.7488227","retention index":"1.7488227","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(236.16422, 9858.434)(237.16414, 2379.893)(238.16905, 868.87)","Frequency":"15","Mass":"235.1571","Compound Name":"235.1571@1.7488227","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"398.1695@1.7411406","retention index":"1.7411406","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(399.17804, 2693.154)(400.1818, 945.4466)","Frequency":"15","Mass":"398.1695","Compound Name":"398.1695@1.7411406","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"409.1753@1.7320526","retention index":"1.7320526","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(410.18213, 1489.44)(411.1774, 867.77)","Frequency":"2","Mass":"409.1753","Compound Name":"409.1753@1.7320526","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"3,4-Dihydroxybenzylamine","retention index":"1.7464333","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"3,4-Dihydroxybenzylamine [ C7 H9 N O2, mfg=47.61, db=71.63, overall=59.62, CAS ID=37491-68-2, KEGG ID=, HMP ID=HMDB12153, METLIN ID=62817 ]","CAS Number":"37491-68-2","ChEBI ID":"","CompositeSpectrum":"(157.0972, 15114.231)(158.0995, 2557.345)","Frequency":"17","Mass":"156.0898","Compound Name":"3,4-Dihydroxybenzylamine","HMP ID":"HMDB12153","Ionization mode":"+","LMP ID":""},{"Metabolite":"C16 H30 N5 O2","retention index":"1.7452797","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C16 H30 N5 O2, mfg=72.73, overall=72.73 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(325.24768, 5812.906)(326.24997, 2046.499)(327.25507, 702.87335)(347.22946, 1907.3247)(348.2317, 1061.398)(349.2163, 764.31)","Frequency":"22","Mass":"324.2402","Compound Name":"C16 H30 N5 O2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"613.4763@1.7572063","retention index":"1.7572063","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(614.4836, 7641.0376)(615.4849, 2837.4424)(616.484, 1015.985)(636.4611, 788.45)","Frequency":"15","Mass":"613.4763","Compound Name":"613.4763@1.7572063","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C13 H33 N4 O S2","retention index":"1.7559279","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C13 H33 N4 O S2, mfg=69.98, overall=69.98 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(326.2176, 7308.4263)(327.21698, 1929.8054)(328.20734, 999.0444)(348.2017, 847.66)","Frequency":"25","Mass":"325.2105","Compound Name":"C13 H33 N4 O S2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"211.1212@1.756","retention index":"1.756","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(212.1294, 3813.86)(229.1542, 3994.58)","Frequency":"1","Mass":"211.1212","Compound Name":"211.1212@1.756","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C19 H22 N10 O3","retention index":"1.7616134","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C19 H22 N10 O3, mfg=78.65, overall=78.65 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(439.19412, 3834.4744)(440.1984, 1064.973)","Frequency":"11","Mass":"438.1868","Compound Name":"C19 H22 N10 O3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"4-Nitroaniline","retention index":"1.7614093","quantified m/z":"","PubChem ID":"","KEGG ID":"C02126","Alignment Value":"","Annotations":"4-Nitroaniline [ C6 H6 N2 O2, mfg=98.30, db=98.30, overall=98.30, CAS ID=100-01-6, KEGG ID=C02126, METLIN ID=65716 ]","CAS Number":"100-01-6","ChEBI ID":"","CompositeSpectrum":"(139.05032, 109951.086)(140.05258, 9330.076)(141.0607, 1379.941)(161.03207, 910.304)","Frequency":"36","Mass":"138.043","Compound Name":"4-Nitroaniline","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Lys Thr Trp","retention index":"1.7659953","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"Lys Thr Trp [ C21 H31 N5 O5, mfg=71.16, db=71.15, overall=71.16, METLIN ID=21283 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(434.23846, 4671.172)(435.24124, 1560.7999)(436.2515, 721.78)","Frequency":"13","Mass":"433.2311","Compound Name":"Lys Thr Trp","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"262.1435@1.769043","retention index":"1.769043","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(263.15045, 1651.325)(285.1316, 4104.925)(286.134, 1393.67)","Frequency":"2","Mass":"262.1435","Compound Name":"262.1435@1.769043","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"159.0897@1.7722211","retention index":"1.7722211","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(319.1827, 816.06)(336.2155, 1426.85)(160.09666, 3400.7603)(161.10559, 889.245)(162.0883, 1032.99)(142.08624, 13933.916)(143.08638, 2116.06)(182.0798, 5780.52)(183.07906, 1136.6338)","Frequency":"11","Mass":"159.0897","Compound Name":"159.0897@1.7722211","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"683.5545@1.7690859","retention index":"1.7690859","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(684.56213, 5205.2197)(685.56555, 2472.522)(686.552, 885.63336)","Frequency":"5","Mass":"683.5545","Compound Name":"683.5545@1.7690859","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"141.079@1.7720706","retention index":"1.7720706","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(142.08633, 13294.075)(143.08644, 1789.003)(144.0758, 804.52)","Frequency":"22","Mass":"141.079","Compound Name":"141.079@1.7720706","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Hexazinone","retention index":"1.7872953","quantified m/z":"","PubChem ID":"","KEGG ID":"C10926","Alignment Value":"","Annotations":"Hexazinone [ C12 H20 N4 O2, mfg=88.79, db=88.44, overall=88.62, CAS ID=51235-04-2, KEGG ID=C10926, METLIN ID=68694 ]","CAS Number":"51235-04-2","ChEBI ID":"","CompositeSpectrum":"(253.1647, 16129.632)(254.1645, 3176.2915)(255.16652, 743.93427)(270.1912, 43079.625)(271.19458, 6216.6157)(272.19205, 1741.3331)(275.14813, 753.935)","Frequency":"37","Mass":"252.1573","Compound Name":"Hexazinone","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C37 H63 N2 O2 S","retention index":"1.7936847","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C37 H63 N2 O2 S, mfg=95.40, overall=95.40 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(600.46796, 5928.113)(601.47125, 2264.2869)(602.47156, 914.22003)","Frequency":"13","Mass":"599.4607","Compound Name":"C37 H63 N2 O2 S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C12 H26 O6","retention index":"1.8045832","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C12 H26 O6, mfg=99.83, overall=99.83 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(267.18027, 98081.92)(268.1836, 13503.161)(269.18494, 2552.633)(284.20667, 63192.098)(285.21, 9010.13)(286.2122, 1684.5612)(289.16306, 2713.6108)(290.16452, 923.35913)(291.16205, 647.91003)","Frequency":"37","Mass":"266.1729","Compound Name":"C12 H26 O6","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"3-Hydroxy-4-methylanthranilate","retention index":"1.8311125","quantified m/z":"","PubChem ID":"","KEGG ID":"C03986","Alignment Value":"","Annotations":"3-Hydroxy-4-methylanthranilate [ C8 H9 N O3, mfg=95.00, db=94.99, overall=94.99, KEGG ID=C03986, METLIN ID=66092 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(168.06564, 29153.617)(169.06918, 2933.0132)(170.0794, 666.59)(150.055, 8987.284)(151.05788, 1188.9584)(185.0916, 978.29)(190.0452, 1182.5)","Frequency":"31","Mass":"167.0584","Compound Name":"3-Hydroxy-4-methylanthranilate","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C13 H25 N8 O3","retention index":"1.8219099","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C13 H25 N8 O3, mfg=80.12, overall=80.12 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(342.21198, 8361.078)(343.21518, 1857.1399)","Frequency":"33","Mass":"341.2048","Compound Name":"C13 H25 N8 O3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"288.1564@1.82","retention index":"1.82","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(289.1637, 2865.27)(290.1716, 636.08)","Frequency":"1","Mass":"288.1564","Compound Name":"288.1564@1.82","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"763.5409@1.8327395","retention index":"1.8327395","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(764.54846, 1560.8724)(765.5519, 1048.932)(766.5585, 742.0)(781.5751, 2203.6543)(782.5771, 1309.9398)(783.5881, 1320.36)(786.5312, 1549.9844)(787.5356, 934.9383)(788.5476, 1175.98)","Frequency":"8","Mass":"763.5409","Compound Name":"763.5409@1.8327395","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C14 H34 N3 O S2","retention index":"1.8501773","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C14 H34 N3 O S2, mfg=93.81, overall=93.81 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(325.2217, 9545.278)(326.22452, 2219.9546)(327.21832, 1054.968)(342.24826, 38697.81)(343.25174, 6918.399)(344.2454, 1920.7769)(345.2565, 187.085)(347.20413, 948.4986)","Frequency":"34","Mass":"324.2145","Compound Name":"C14 H34 N3 O S2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"372.0402@1.8528149","retention index":"1.8528149","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(373.0471, 2803.295)(374.0493, 661.76)","Frequency":"4","Mass":"372.0402","Compound Name":"372.0402@1.8528149","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"205.0217@1.853435","retention index":"1.853435","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(206.02907, 2130.7224)","Frequency":"4","Mass":"205.0217","Compound Name":"205.0217@1.853435","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"L-alpha-Aspartyl-L-hydroxyproline","retention index":"1.8584633","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"L-alpha-Aspartyl-L-hydroxyproline [ C9 H14 N2 O6, mfg=47.33, db=97.69, overall=72.51, HMP ID=HMDB11160, METLIN ID=62009 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(269.07468, 35702.52)(270.07812, 3974.1267)(271.07947, 1375.1328)","Frequency":"24","Mass":"268.0673","Compound Name":"L-alpha-Aspartyl-L-hydroxyproline","HMP ID":"HMDB11160","Ionization mode":"+","LMP ID":""},{"Metabolite":"5,6-Dihydrouridine","retention index":"1.8640534","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"5,6-Dihydrouridine [ C9 H14 N2 O6, mfg=93.77, db=93.73, overall=93.75, CAS ID=5627-05-4, HMP ID=HMDB00497, METLIN ID=5483 ]","CAS Number":"5/4/5627","ChEBI ID":"","CompositeSpectrum":"(247.09274, 11183.009)(248.09715, 1750.5009)(229.08438, 1684.34)(269.07465, 19482.945)(270.0788, 2275.7588)(271.0804, 968.6343)","Frequency":"33","Mass":"246.0854","Compound Name":"5,6-Dihydrouridine","HMP ID":"HMDB00497","Ionization mode":"+","LMP ID":""},{"Metabolite":"C27 H36 N4 O4","retention index":"1.8590349","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C27 H36 N4 O4, mfg=69.59, overall=34.80 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(480.27792, 12228.236)(481.28165, 3948.9175)(482.28146, 1445.4366)(462.26813, 2141.54)(463.2724, 1361.2859)(464.2682, 898.19)","Frequency":"20","Mass":"479.2704","Compound Name":"C27 H36 N4 O4","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"D-Proline","retention index":"1.8627179","quantified m/z":"","PubChem ID":"","KEGG ID":"C00763","Alignment Value":"","Annotations":"D-Proline [ C5 H9 N O2, mfg=86.43, db=86.42, overall=86.43, CAS ID=344-25-2, KEGG ID=C00763, HMP ID=HMDB03411, METLIN ID=58150 ]","CAS Number":"344-25-2","ChEBI ID":"","CompositeSpectrum":"(116.070206, 34896.695)(117.07323, 2446.572)(98.061005, 2885.77)","Frequency":"26","Mass":"115.063","Compound Name":"D-Proline","HMP ID":"HMDB03411","Ionization mode":"+","LMP ID":""},{"Metabolite":"Geniposidic acid","retention index":"1.8674428","quantified m/z":"","PubChem ID":"","KEGG ID":"C11673","Alignment Value":"","Annotations":"Geniposidic acid [ C16 H22 O10, mfg=48.19, db=48.16, overall=48.17, CAS ID=27741-01-1, KEGG ID=C11673, METLIN ID=64052 ]","CAS Number":"27741-01-1","ChEBI ID":"","CompositeSpectrum":"(375.1303, 2773.8396)(376.13782, 961.5508)(377.1272, 364.95)","Frequency":"18","Mass":"374.1233","Compound Name":"Geniposidic acid","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"591.3266@1.8793807","retention index":"1.8793807","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(592.334, 15866.116)(593.33765, 5652.584)(594.33954, 1346.8901)","Frequency":"9","Mass":"591.3266","Compound Name":"591.3266@1.8793807","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C26 H43 N O6 S","retention index":"1.8587264","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C26 H43 N O6 S, mfg=95.57, overall=95.57 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(498.2881, 16796.232)(499.29834, 5640.768)(500.29556, 2008.8502)(501.29218, 764.25)(480.27786, 14725.2705)(481.28143, 4688.9727)(482.28152, 1697.7892)(483.27866, 742.185)","Frequency":"34","Mass":"497.2809","Compound Name":"C26 H43 N O6 S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C43 H71 N5 O3 S","retention index":"1.8609821","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C43 H71 N5 O3 S, mfg=90.43, overall=90.43 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1476.0557, 1330.23)(1498.0385, 796.33)(1499.0435, 751.98)(738.53485, 4984.1465)(739.53784, 2516.0703)(740.5403, 1199.4636)(755.5601, 9076.141)(756.5636, 4487.1274)(757.5645, 1711.8711)(758.5685, 646.757)(760.51556, 10742.341)(761.51874, 5128.6816)(762.52057, 2053.016)(763.523, 695.97)","Frequency":"36","Mass":"737.5265","Compound Name":"C43 H71 N5 O3 S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"530.3381@1.8655052","retention index":"1.8655052","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(531.3453, 2389.9167)(532.35364, 1168.4719)(553.3305, 759.2)","Frequency":"6","Mass":"530.3381","Compound Name":"530.3381@1.8655052","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C23 H45 S3","retention index":"1.8733855","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C23 H45 S3, mfg=73.30, overall=73.30 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(418.279, 3839.7058)(419.28183, 1286.1367)(420.2663, 867.42)","Frequency":"32","Mass":"417.2717","Compound Name":"C23 H45 S3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Allantoin","retention index":"1.8813473","quantified m/z":"","PubChem ID":"","KEGG ID":"C01551","Alignment Value":"","Annotations":"Allantoin [ C4 H6 N4 O3, mfg=98.99, db=98.55, overall=98.77, CAS ID=97-59-6, KEGG ID=C01551, HMP ID=HMDB00462, METLIN ID=89 ]","CAS Number":"97-59-6","ChEBI ID":"","CompositeSpectrum":"(317.09537, 13645.969)(318.0981, 1849.9839)(319.10083, 866.30505)(339.07718, 10651.96)(340.07996, 1410.4199)(159.05142, 192265.22)(160.05438, 10787.544)(161.05992, 1833.0968)(176.077, 1641.96)(181.03325, 164992.1)(182.03625, 8868.428)(183.03783, 1688.6093)","Frequency":"37","Mass":"158.0441","Compound Name":"Allantoin","HMP ID":"HMDB00462","Ionization mode":"+","LMP ID":""},{"Metabolite":"C3 H2 N2 O2","retention index":"1.8835063","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C3 H2 N2 O2, mfg=98.25, overall=98.25 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(99.018906, 1776.6099)(116.04534, 53055.38)(117.04878, 2248.38)(118.049706, 851.4)","Frequency":"17","Mass":"98.0115","Compound Name":"C3 H2 N2 O2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"87.0436@1.8814503","retention index":"1.8814503","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(88.05076, 2830.8098)","Frequency":"3","Mass":"87.0436","Compound Name":"87.0436@1.8814503","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"379.9918@1.8967813","retention index":"1.8967813","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(380.99902, 1360.28)(382.0012, 531.2)(362.98865, 2704.0032)(363.9916, 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ID":""},{"Metabolite":"C30 H17 O10 S","retention index":"1.8823814","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C30 H17 O10 S, mfg=96.40, overall=96.40 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(570.0613, 7003.272)(571.06354, 2164.837)(572.0641, 860.97626)","Frequency":"36","Mass":"569.0537","Compound Name":"C30 H17 O10 S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"239.9588@1.8839976","retention index":"1.8839976","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(240.96622, 3080.484)(241.97025, 970.751)","Frequency":"21","Mass":"239.9588","Compound Name":"239.9588@1.8839976","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C40 H42 N2 O","retention index":"1.8836176","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C40 H42 N2 O, mfg=92.19, overall=92.19 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(567.33875, 32576.826)(568.34314, 12270.24)(569.3466, 3423.5708)(570.3491, 1942.04)(549.32935, 1127.375)(589.3203, 29238.188)(590.324, 13707.613)(591.3267, 4307.31)","Frequency":"26","Mass":"566.3314","Compound Name":"C40 H42 N2 O","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C23 H9 N4","retention index":"1.8830664","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C23 H9 N4, mfg=78.03, overall=78.03 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(342.09027, 5833.633)(343.0934, 1133.3805)(364.0728, 1179.11)","Frequency":"30","Mass":"341.0831","Compound Name":"C23 H9 N4","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"5?-Chola-3,8(14),11-trien-24-oic Acid","retention index":"1.8787795","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"5?-Chola-3,8(14),11-trien-24-oic Acid [ C24 H34 O2, mfg=47.00, db=95.00, overall=71.00, METLIN 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794.6533)","Frequency":"10","Mass":"583.0701","Compound Name":"C36 H7 N8 O2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C18 H7 N2 O10","retention index":"1.8825133","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C18 H7 N2 O10, mfg=91.61, overall=91.61 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(412.0175, 22205.969)(413.01874, 5155.118)(414.01923, 1464.9977)(429.04416, 626.01)(433.99985, 828.45996)","Frequency":"36","Mass":"411.0102","Compound Name":"C18 H7 N2 O10","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"366.0129@1.8802633","retention index":"1.8802633","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(367.0198, 2156.5833)(368.0206, 760.29504)","Frequency":"3","Mass":"366.0129","Compound Name":"366.0129@1.8802633","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C19 H7 N9 O2 S2","retention 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mode":"+","LMP ID":""},{"Metabolite":"C35 H9 N O5","retention index":"1.8838421","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C35 H9 N O5, mfg=72.77, overall=72.77 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(524.0557, 2405.9338)(525.0574, 950.0007)","Frequency":"22","Mass":"523.0486","Compound Name":"C35 H9 N O5","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"668.9793@1.8920432","retention index":"1.8920432","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(669.98663, 1793.5443)(670.98755, 920.0775)(671.9905, 520.11)","Frequency":"7","Mass":"668.9793","Compound Name":"668.9793@1.8920432","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"279.9511@1.8864397","retention index":"1.8864397","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(280.95844, 2629.9375)(281.9589, 891.51)(297.98468, 1114.467)","Frequency":"15","Mass":"279.9511","Compound Name":"279.9511@1.8864397","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Bufadienolide + 1.8836479","retention index":"1.8836479","quantified m/z":"","PubChem ID":"","KEGG ID":"C16921","Alignment Value":"","Annotations":"Bufadienolide [ C24 H34 O2, mfg=67.05, db=67.05, overall=67.05, CAS ID=29565-35-3, KEGG ID=C16921, METLIN ID=71434 ]","CAS Number":"29565-35-3","ChEBI ID":"","CompositeSpectrum":"(709.5243, 699.0)(355.26248, 8530.11)(356.26886, 2849.4885)(357.2694, 1987.79)","Frequency":"9","Mass":"354.2554","Compound Name":"Bufadienolide + 1.8836479","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"530.2163@1.892026","retention index":"1.892026","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(531.22345, 4318.976)(532.22705, 1765.5979)(533.2291, 926.95)","Frequency":"12","Mass":"530.2163","Compound Name":"530.2163@1.892026","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"599.4603@1.8801025","retention index":"1.8801025","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(600.46783, 7758.155)(601.47107, 3451.1099)(602.4732, 904.48663)","Frequency":"5","Mass":"599.4603","Compound Name":"599.4603@1.8801025","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C17 H N2 O5","retention index":"1.883381","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C17 H N2 O5, mfg=72.52, overall=72.52 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(313.99512, 4445.9404)(314.9968, 1121.3347)(335.97635, 1036.4199)","Frequency":"28","Mass":"312.9879","Compound Name":"C17 H N2 O5","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Asn Cys Cys","retention index":"1.892552","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"Asn Cys Cys [ C10 H18 N4 O5 S2, mfg=56.49, db=56.57, overall=56.53, METLIN ID=17894 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(339.07718, 12706.165)(340.07977, 1645.1516)","Frequency":"13","Mass":"338.0697","Compound Name":"Asn Cys Cys","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C8 H18 O5","retention index":"1.8996054","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C8 H18 O5, mfg=99.75, overall=99.75 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(195.12291, 701825.25)(196.12642, 61898.887)(197.12769, 9430.0625)(198.12889, 1203.1646)(212.14941, 85928.5)(213.15274, 8526.543)(214.15091, 1944.7186)(217.10492, 27053.969)(218.10863, 3035.271)(219.1215, 670.77)","Frequency":"37","Mass":"194.1156","Compound Name":"C8 H18 O5","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"255.1514@1.897199","retention index":"1.897199","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(256.15982, 11770.757)(257.16312, 1912.7867)(258.1627, 608.77)","Frequency":"3","Mass":"255.1514","Compound Name":"255.1514@1.897199","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"220.1115@1.8988367","retention index":"1.8988367","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(221.1188, 5064.9727)(222.11765, 897.025)(203.10829, 10697.045)(204.11018, 1187.86)(205.0986, 533.72)(238.1462, 1480.61)(243.1037, 1122.27)","Frequency":"7","Mass":"220.1115","Compound Name":"220.1115@1.8988367","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C3 H6 N3 O6","retention index":"1.8882594","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C3 H6 N3 O6, mfg=98.37, overall=98.37 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(181.03325, 167427.66)(182.03629, 8814.398)(183.0381, 1557.2677)","Frequency":"23","Mass":"180.026","Compound Name":"C3 H6 N3 O6","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"L-Cladinose","retention index":"1.8969164","quantified m/z":"","PubChem ID":"","KEGG ID":"C11917","Alignment Value":"","Annotations":"L-Cladinose [ C8 H16 O4, mfg=78.75, db=78.75, overall=78.75, KEGG ID=C11917, METLIN ID=69247 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(370.2407, 992.52)(177.11197, 8095.481)(178.11855, 886.7352)(179.11539, 604.73)","Frequency":"23","Mass":"176.1047","Compound Name":"L-Cladinose","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"150.0891@1.8978899","retention index":"1.8978899","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(151.09625, 3610.7803)(133.08594, 12103.992)(134.0929, 1045.53)(135.0792, 487.93)","Frequency":"4","Mass":"150.0891","Compound Name":"150.0891@1.8978899","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"260.1047@1.9200838","retention index":"1.9200838","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(261.1122, 9390.327)(262.1174, 1464.37)(263.1151, 887.41003)","Frequency":"4","Mass":"260.1047","Compound Name":"260.1047@1.9200838","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"430.2692@1.8801879","retention index":"1.8801879","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(431.2765, 10132.002)(432.28036, 3884.263)(433.2834, 1476.834)(413.2658, 3469.55)(414.2634, 662.94)","Frequency":"11","Mass":"430.2692","Compound Name":"430.2692@1.8801879","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"61.0525@1.9037929","retention index":"1.9037929","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(123.1154, 704.22)(62.059765, 2391.093)","Frequency":"16","Mass":"61.0525","Compound Name":"61.0525@1.9037929","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Leu Tyr","retention index":"1.8959446","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"Leu Tyr [ C15 H22 N2 O4, mfg=38.18, db=67.98, overall=53.08, METLIN ID=24011 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(589.3207, 14766.691)(590.3237, 5992.7437)(591.3266, 2596.365)","Frequency":"22","Mass":"588.3133","Compound Name":"Leu Tyr","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"D-2-Aminobutyric acid","retention index":"1.9040687","quantified m/z":"","PubChem ID":"","KEGG ID":"C02261","Alignment Value":"","Annotations":"D-2-Aminobutyric acid [ C4 H9 N O2, mfg=73.11, db=73.10, overall=73.10, CAS ID=2623-91-8, Lipid ID=LMFA01100043, KEGG ID=C02261, HMP ID=HMDB00452, METLIN ID=12 ]","CAS Number":"2623-91-8","ChEBI ID":"","CompositeSpectrum":"(207.1372, 1024.015)(104.07052, 12295.819)(105.07102, 1142.46)(86.05973, 2045.6973)","Frequency":"30","Mass":"103.0632","Compound Name":"D-2-Aminobutyric acid","HMP ID":"HMDB00452","Ionization mode":"+","LMP ID":"LMFA01100043"},{"Metabolite":"296.9774@1.903624","retention index":"1.903624","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(297.98456, 1233.01)","Frequency":"2","Mass":"296.9774","Compound Name":"296.9774@1.903624","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"299.1558@1.9027947","retention index":"1.9027947","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(300.1636, 2737.5134)(301.162, 1430.6)","Frequency":"3","Mass":"299.1558","Compound Name":"299.1558@1.9027947","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"363.0651@1.9101545","retention index":"1.9101545","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(364.07275, 2711.57)","Frequency":"3","Mass":"363.0651","Compound Name":"363.0651@1.9101545","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"366.078@1.912","retention index":"1.912","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(367.0853, 2177.02)","Frequency":"1","Mass":"366.078","Compound Name":"366.078@1.912","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Phlorizin chalcone","retention index":"1.9173528","quantified m/z":"","PubChem ID":"","KEGG ID":"C16406","Alignment Value":"","Annotations":"Phlorizin chalcone [ C21 H22 O10, mfg=68.76, db=56.69, overall=62.72, CAS ID=4547-85-7, KEGG ID=C16406, METLIN ID=64214 ]","CAS Number":"4547-85-7","ChEBI ID":"","CompositeSpectrum":"(435.12866, 1945.7312)(436.132, 660.06)(457.11078, 2203.9014)(458.11584, 1018.3599)","Frequency":"8","Mass":"434.1213","Compound Name":"Phlorizin chalcone","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C13 H5 O6 S2","retention index":"1.9058448","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C13 H5 O6 S2, mfg=57.15, overall=57.15 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(321.96097, 3574.1116)(322.96243, 997.43414)","Frequency":"28","Mass":"320.9536","Compound Name":"C13 H5 O6 S2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"205.0217@1.9233541","retention index":"1.9233541","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(206.02885, 2700.0007)","Frequency":"12","Mass":"205.0217","Compound Name":"205.0217@1.9233541","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"507.3403@1.9101657","retention index":"1.9101657","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(508.34753, 4413.225)(509.35025, 1510.2451)(510.34717, 896.37665)(525.37213, 745.56)(530.3344, 956.19)","Frequency":"24","Mass":"507.3403","Compound Name":"507.3403@1.9101657","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"300.1113@1.9485124","retention index":"1.9485124","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(301.11877, 5704.5146)(302.11435, 1792.0944)(303.11307, 896.80005)(283.11078, 740.995)(318.149, 583.12)","Frequency":"16","Mass":"300.1113","Compound Name":"300.1113@1.9485124","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C17 H22 N2 S2","retention index":"1.9325284","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C17 H22 N2 S2, mfg=88.52, overall=88.52 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(659.2342, 952.64)(319.129, 8028.9233)(320.13275, 1780.499)(321.1334, 903.8611)(301.11917, 5490.9175)(302.11523, 1796.1737)(341.11194, 3358.9336)(342.11893, 1170.8511)","Frequency":"33","Mass":"318.1217","Compound Name":"C17 H22 N2 S2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"2S-amino-pentanoic acid + 1.9324512","retention index":"1.9324512","quantified m/z":"","PubChem ID":"","KEGG ID":"C01826","Alignment Value":"","Annotations":"2S-amino-pentanoic acid [ C5 H11 N O2, mfg=98.91, db=98.91, overall=98.91, KEGG ID=C01826, METLIN ID=35949 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(118.08601, 40882.285)(119.08929, 2874.2708)(120.087975, 772.3467)(100.07571, 93226.32)(101.0791, 5962.55)(102.08535, 1174.975)(140.0709, 3050.75)","Frequency":"37","Mass":"117.0788","Compound Name":"2S-amino-pentanoic acid + 1.9324512","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"657.5025@1.9323848","retention index":"1.9323848","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(658.5099, 7045.455)(659.51306, 2973.9692)(660.51666, 1044.09)","Frequency":"22","Mass":"657.5025","Compound Name":"657.5025@1.9323848","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C12 H25 N O3","retention index":"1.9328578","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C12 H25 N O3, mfg=47.59, overall=47.59 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(232.19067, 4469.03)(233.19482, 1405.3818)(234.18811, 690.026)(214.18007, 5658.4272)(254.1697, 5425.15)(255.1702, 1816.5)","Frequency":"28","Mass":"231.1835","Compound Name":"C12 H25 N O3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"141.079@1.9346032","retention index":"1.9346032","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(142.0863, 19918.553)(143.08574, 3286.2014)(144.08096, 3419.3762)(124.0761, 5597.73)","Frequency":"9","Mass":"141.079","Compound Name":"141.079@1.9346032","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"2-Methylbutyrylglycine","retention index":"1.941181","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"2-Methylbutyrylglycine [ C7 H13 N O3, mfg=99.32, db=99.32, overall=99.32, CAS ID=52320-67-9, HMP ID=HMDB00339, METLIN ID=5328 ]","CAS Number":"52320-67-9","ChEBI ID":"","CompositeSpectrum":"(319.1871, 4022.0984)(320.19177, 1421.6747)(336.2117, 736.45)(341.16867, 2493.3384)(342.1719, 1074.5774)(343.1536, 992.7166)(160.09673, 188959.97)(161.10027, 15629.707)(162.09888, 2975.806)(142.08626, 27977.525)(143.08725, 5288.374)(144.08238, 2891.0166)(182.07916, 38554.867)(183.08295, 3984.4224)(184.09586, 766.18)","Frequency":"36","Mass":"159.0895","Compound Name":"2-Methylbutyrylglycine","HMP ID":"HMDB00339","Ionization mode":"+","LMP ID":""},{"Metabolite":"C15 H27 N O2 S","retention index":"1.9386183","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C15 H27 N O2 S, mfg=73.21, overall=73.21 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(286.18594, 6758.3687)(287.18872, 1469.6234)(288.18185, 822.9249)","Frequency":"18","Mass":"285.1787","Compound Name":"C15 H27 N O2 S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"502.3073@1.9467872","retention index":"1.9467872","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(503.31464, 4781.1797)(504.31702, 1902.3967)(505.32693, 1536.5267)(485.30487, 1031.815)(486.305, 576.25)(525.2979, 2169.9534)(526.3004, 880.1779)(527.3092, 947.54)","Frequency":"10","Mass":"502.3073","Compound Name":"502.3073@1.9467872","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"524.2896@1.9482285","retention index":"1.9482285","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(525.2972, 6238.55)(526.30066, 2121.46)(527.3089, 2329.73)","Frequency":"2","Mass":"524.2896","Compound Name":"524.2896@1.9482285","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"727.5808@1.9464378","retention index":"1.9464378","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(728.58826, 5390.907)(729.59143, 2769.5413)(730.5869, 880.065)","Frequency":"7","Mass":"727.5808","Compound Name":"727.5808@1.9464378","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Quinolin-2-ol + 1.9616449","retention index":"1.9616449","quantified m/z":"","PubChem ID":"","KEGG ID":"C06338","Alignment Value":"","Annotations":"Quinolin-2-ol [ C9 H7 N O, mfg=83.90, db=83.89, overall=83.90, CAS ID=70254-42-1, KEGG ID=C06338, METLIN ID=66376 ]","CAS Number":"70254-42-1","ChEBI ID":"","CompositeSpectrum":"(308.1408, 640.64)(146.06026, 14371.088)(147.0625, 1828.7046)","Frequency":"35","Mass":"145.0529","Compound Name":"Quinolin-2-ol + 1.9616449","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C14 H32 Cl N2 O S","retention index":"1.96656","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C14 H32 Cl N2 O S, mfg=85.35, overall=85.35 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(312.2014, 7251.679)(313.205, 1683.6838)(314.19122, 3188.2217)(315.19067, 555.72797)(316.2098, 184.47)","Frequency":"32","Mass":"311.194","Compound Name":"C14 H32 Cl N2 O S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"S-Acetyldihydrolipoamide","retention index":"1.9870639","quantified m/z":"","PubChem ID":"","KEGG ID":"C01136","Alignment Value":"","Annotations":"S-Acetyldihydrolipoamide [ C10 H19 N O2 S2, mfg=35.40, db=35.28, overall=35.34, KEGG ID=C01136, HMP ID=HMDB01526, METLIN ID=6299 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(250.09465, 6815.9507)(251.1, 1988.1544)(252.0992, 916.8333)(267.12277, 2120.945)(268.1286, 1339.37)","Frequency":"24","Mass":"249.0868","Compound Name":"S-Acetyldihydrolipoamide","HMP ID":"HMDB01526","Ionization mode":"+","LMP ID":""},{"Metabolite":"309.1241@1.9941157","retention index":"1.9941157","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(310.13202, 3084.275)(311.1462, 1317.62)","Frequency":"2","Mass":"309.1241","Compound Name":"309.1241@1.9941157","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"500.2916@1.9959902","retention index":"1.9959902","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(501.29855, 3787.4666)(502.3047, 1955.9366)(483.2881, 1293.93)(523.2813, 1800.7466)(524.288, 2008.19)","Frequency":"6","Mass":"500.2916","Compound Name":"500.2916@1.9959902","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"699.5504@1.9957888","retention index":"1.9957888","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(700.5573, 8502.975)(701.56067, 4248.202)(702.5525, 1214.7134)","Frequency":"5","Mass":"699.5504","Compound Name":"699.5504@1.9957888","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C30 H67 N4 O10","retention index":"1.9906023","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C30 H67 N4 O10, mfg=90.69, overall=90.69 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(644.4935, 5846.376)(645.4969, 2177.5867)(646.50085, 861.9525)","Frequency":"18","Mass":"643.4858","Compound Name":"C30 H67 N4 O10","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"346.2982@2.0142188","retention index":"2.0142188","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(347.30554, 4674.6665)(348.30908, 1270.51)","Frequency":"6","Mass":"346.2982","Compound Name":"346.2982@2.0142188","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"522.1002@2.031166","retention index":"2.031166","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(523.1069, 3488.1233)(524.1103, 1202.485)","Frequency":"3","Mass":"522.1002","Compound Name":"522.1002@2.031166","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C11 H25 N O6","retention index":"2.0061674","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C11 H25 N O6, mfg=85.61, overall=85.61 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(268.1754, 34761.82)(269.17874, 5003.3745)","Frequency":"36","Mass":"267.1681","Compound Name":"C11 H25 N O6","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"240.0864@2.004","retention index":"2.004","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(241.0937, 4454.63)(242.0979, 951.83)","Frequency":"1","Mass":"240.0864","Compound Name":"240.0864@2.004","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"172.1213@2.0045083","retention index":"2.0045083","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(173.12857, 7286.8794)(174.1285, 1312.0255)","Frequency":"17","Mass":"172.1213","Compound Name":"172.1213@2.0045083","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C15 H29 N O3 + 2.018942","retention index":"2.018942","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C15 H29 N O3, mfg=81.99, overall=81.99 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(272.22168, 8569.959)(273.2242, 1809.0691)(274.2282, 941.055)(294.20532, 1670.3776)(295.218, 467.5)(296.1997, 2031.36)","Frequency":"30","Mass":"271.2144","Compound Name":"C15 H29 N O3 + 2.018942","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Hexazinone + 2.021875","retention index":"2.021875","quantified m/z":"","PubChem ID":"","KEGG ID":"C10926","Alignment Value":"","Annotations":"Hexazinone [ C12 H20 N4 O2, mfg=93.68, db=93.43, overall=93.56, CAS ID=51235-04-2, KEGG ID=C10926, METLIN ID=68694 ]","CAS Number":"51235-04-2","ChEBI ID":"","CompositeSpectrum":"(253.1647, 126037.7)(254.16728, 17713.13)(255.16895, 2990.9998)(270.1913, 85766.625)(271.19443, 11779.804)(272.1951, 2335.6624)(275.14725, 2287.7495)(276.1499, 914.21106)","Frequency":"37","Mass":"252.1574","Compound Name":"Hexazinone + 2.021875","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"443.0551@2.02","retention index":"2.02","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(444.0624, 2254.4)","Frequency":"1","Mass":"443.0551","Compound Name":"443.0551@2.02","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C12 H25 N8 O2","retention index":"2.0482762","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C12 H25 N8 O2, mfg=95.86, overall=95.86 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(314.21683, 36389.64)(315.22025, 5568.58)(316.22168, 1411.8896)","Frequency":"26","Mass":"313.2097","Compound Name":"C12 H25 N8 O2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Ethambutol aldehyde","retention index":"2.0545263","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"Ethambutol aldehyde [ C10 H20 N2 O2, mfg=68.97, db=68.95, overall=68.96, CAS ID=502-25-0, METLIN ID=2588 ]","CAS Number":"502-25-0","ChEBI ID":"","CompositeSpectrum":"(201.15956, 3849.0188)(202.16182, 830.19995)","Frequency":"23","Mass":"200.1523","Compound Name":"Ethambutol aldehyde","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C22 H29 N2 O S","retention index":"2.0631227","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C22 H29 N2 O S, mfg=65.38, overall=65.38 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(370.20755, 2758.818)(371.2093, 941.7713)","Frequency":"22","Mass":"369.1998","Compound Name":"C22 H29 N2 O S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"N-Methyl-4-pyridone-3-carboxamide","retention index":"2.0728695","quantified m/z":"","PubChem ID":"","KEGG ID":"C05843","Alignment Value":"","Annotations":"N-Methyl-4-pyridone-3-carboxamide [ C7 H8 N2 O2, mfg=99.64, db=99.64, overall=99.64, CAS ID=769-49-3, KEGG ID=C05843, METLIN ID=1502 ]","CAS Number":"769-49-3","ChEBI ID":"","CompositeSpectrum":"(305.12695, 738.63)(153.06592, 227905.33)(154.06903, 18253.379)(155.07439, 1890.2136)","Frequency":"37","Mass":"152.0587","Compound Name":"N-Methyl-4-pyridone-3-carboxamide","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C14 H30 O7","retention index":"2.0832083","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C14 H30 O7, mfg=99.05, overall=99.05 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(311.206, 16792.15)(312.20932, 2928.9116)(313.2105, 887.2701)(328.23254, 67033.64)(329.23605, 11273.681)(330.23938, 2359.7695)(331.2414, 229.54999)","Frequency":"35","Mass":"310.1988","Compound Name":"C14 H30 O7","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"327.2253@2.0783155","retention index":"2.0783155","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(328.2326, 52477.402)(329.2361, 8844.019)(330.23984, 2257.284)","Frequency":"7","Mass":"327.2253","Compound Name":"327.2253@2.0783155","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C18 H34 O5 S","retention index":"2.0974312","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C18 H34 O5 S, mfg=95.33, overall=95.33 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(363.2196, 9565.786)(364.22305, 2176.0557)(365.22043, 1079.8247)(385.20117, 2502.2334)(386.20383, 1075.2142)(387.1989, 1074.27)","Frequency":"20","Mass":"362.2121","Compound Name":"C18 H34 O5 S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Orsellinic acid","retention index":"2.1097262","quantified m/z":"","PubChem ID":"","KEGG ID":"C01839","Alignment Value":"","Annotations":"Orsellinic acid [ C8 H8 O4, mfg=47.54, db=63.35, overall=55.45, CAS ID=480-64-8, Lipid ID=LMPK13010001, KEGG ID=C01839, METLIN ID=41017 ]","CAS Number":"480-64-8","ChEBI ID":"","CompositeSpectrum":"(186.07596, 7444.317)(187.08147, 1053.6483)(188.0775, 994.135)(168.0649, 3580.95)","Frequency":"13","Mass":"185.0687","Compound Name":"Orsellinic acid","HMP ID":"","Ionization mode":"+","LMP ID":"LMPK13010001"},{"Metabolite":"1245.3375@2.110996","retention index":"2.110996","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1246.3457, 1792.4567)(1247.3414, 1837.5)(1248.339, 1255.88)(1249.3374, 681.28503)","Frequency":"3","Mass":"1245.3375","Compound Name":"1245.3375@2.110996","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"145.0735@2.1205897","retention index":"2.1205897","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(146.08078, 7379.233)(147.0872, 599.71497)","Frequency":"6","Mass":"145.0735","Compound 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523.53)","Frequency":"15","Mass":"311.1579","Compound Name":"C19 H23 N2 S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C15 H10 N3","retention index":"2.1458082","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C15 H10 N3, mfg=87.47, overall=87.47 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(233.09428, 11271.295)(234.09764, 1678.1727)(235.09802, 731.18005)(255.07617, 2688.9944)(256.0797, 807.37)","Frequency":"30","Mass":"232.0869","Compound Name":"C15 H10 N3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"231.0906@2.143","retention index":"2.143","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(232.0979, 5656.14)(254.0804, 1067.41)","Frequency":"1","Mass":"231.0906","Compound Name":"231.0906@2.143","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"289.027@2.1474733","retention index":"2.1474733","quantified 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2243.911)(228.11082, 1335.61)","Frequency":"28","Mass":"225.102","Compound Name":"225.102@2.1579475","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"6-methyltetrahydropterin","retention index":"2.1584811","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"6-methyltetrahydropterin [ C7 H11 N5 O, mfg=64.64, db=64.60, overall=64.62, CAS ID=942-41-6, HMP ID=HMDB02249, METLIN ID=6572 ]","CAS Number":"942-41-6","ChEBI ID":"","CompositeSpectrum":"(380.2225, 1226.55)(385.1793, 1027.03)(182.10233, 16344.061)(183.10365, 1972.41)(184.09955, 1097.891)(164.0919, 2157.8901)","Frequency":"27","Mass":"181.0951","Compound Name":"6-methyltetrahydropterin","HMP ID":"HMDB02249","Ionization mode":"+","LMP ID":""},{"Metabolite":"384.101@2.1542182","retention index":"2.1542182","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(385.10834, 8220.027)(386.11246, 1410.0869)(387.1163, 597.27)","Frequency":"10","Mass":"384.101","Compound Name":"384.101@2.1542182","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"224.1053@2.1575422","retention index":"2.1575422","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(225.11285, 8425.236)(207.1027, 3541.0)","Frequency":"6","Mass":"224.1053","Compound Name":"224.1053@2.1575422","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"440.0968@2.1572428","retention index":"2.1572428","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(441.10428, 1374.2638)(458.13046, 33293.617)(459.13287, 7458.5884)(460.1329, 2674.5)(463.08594, 13182.27)(464.08884, 3016.9448)(465.08832, 1104.4)","Frequency":"8","Mass":"440.0968","Compound Name":"440.0968@2.1572428","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"469.1772@2.157","retention index":"2.157","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(470.1839, 1036.43)(452.1741, 2850.0)(453.1789, 825.23)","Frequency":"1","Mass":"469.1772","Compound Name":"469.1772@2.157","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Diazepam","retention index":"2.1594338","quantified m/z":"","PubChem ID":"","KEGG ID":"C06948","Alignment Value":"","Annotations":"Diazepam [ C16 H13 Cl N2 O, mfg=45.42, db=45.41, overall=45.41, CAS ID=439-14-5, KEGG ID=C06948, METLIN ID=3521 ]","CAS Number":"439-14-5","ChEBI ID":"","CompositeSpectrum":"(285.0797, 6934.1553)","Frequency":"20","Mass":"284.0725","Compound Name":"Diazepam","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"353.149@2.1588674","retention index":"2.1588674","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(354.15643, 46635.367)(355.15967, 7344.3438)(356.1611, 2042.7899)(357.1519, 778.27)","Frequency":"20","Mass":"353.149","Compound Name":"353.149@2.1588674","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Faropenem","retention index":"2.1597743","quantified m/z":"","PubChem ID":"","KEGG ID":"C13310","Alignment Value":"","Annotations":"Faropenem [ C12 H15 N O5 S, mfg=87.87, db=87.83, overall=87.85, CAS ID=122547-49-3, KEGG ID=C13310, METLIN ID=69558 ]","CAS Number":"122547-49-3","ChEBI ID":"","CompositeSpectrum":"(286.07596, 23579.79)(287.0785, 3317.1692)(288.0774, 1605.8757)","Frequency":"32","Mass":"285.0688","Compound Name":"Faropenem","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C13 H21 N11 O7 S","retention index":"2.1581762","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C13 H21 N11 O7 S, mfg=94.96, overall=94.96 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(476.14105, 3235.41)(477.14597, 985.9713)(458.1305, 19934.057)(459.13297, 4374.6914)(460.13174, 1864.0898)","Frequency":"23","Mass":"475.1338","Compound Name":"C13 H21 N11 O7 S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"370.1631@2.1603625","retention index":"2.1603625","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(371.16916, 2370.6028)(353.15964, 11284.1045)","Frequency":"7","Mass":"370.1631","Compound Name":"370.1631@2.1603625","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Convoline","retention index":"2.1635633","quantified m/z":"","PubChem ID":"","KEGG ID":"C10855","Alignment Value":"","Annotations":"Convoline [ C16 H21 N O5, mfg=71.96, db=71.94, overall=71.95, CAS ID=89783-61-9, KEGG ID=C10855, METLIN ID=68633 ]","CAS Number":"89783-61-9","ChEBI ID":"","CompositeSpectrum":"(308.15125, 9124.971)(309.15305, 1816.6128)(310.15286, 922.65857)","Frequency":"34","Mass":"307.1439","Compound Name":"Convoline","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C12 H25 N S3","retention index":"2.1609378","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C12 H25 N S3, mfg=77.48, overall=77.48 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(280.1201, 12030.462)(281.12628, 1973.2997)(282.129, 1360.1729)","Frequency":"34","Mass":"279.1127","Compound Name":"C12 H25 N S3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"17beta-(Acetylthio)estra-1,3,5(10)-trien-3-ol acetate","retention index":"2.1612184","quantified m/z":"","PubChem ID":"","KEGG ID":"C14955","Alignment Value":"","Annotations":"17beta-(Acetylthio)estra-1,3,5(10)-trien-3-ol acetate [ C22 H28 O3 S, mfg=35.38, db=64.11, overall=49.74, KEGG ID=C14955, METLIN ID=70454 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(395.16284, 4977.39)(396.1673, 1854.5676)(397.16696, 4542.1616)(377.1572, 765.63)","Frequency":"16","Mass":"394.1549","Compound Name":"17beta-(Acetylthio)estra-1,3,5(10)-trien-3-ol acetate","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"276.1207@2.1662998","retention index":"2.1662998","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(277.1279, 3855.1353)(278.13647, 1734.155)(279.12354, 9230.436)","Frequency":"2","Mass":"276.1207","Compound Name":"276.1207@2.1662998","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"336.1241@2.158981","retention index":"2.158981","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(695.2356, 2404.13)(696.2387, 1024.32)(337.13165, 6626.2734)(338.14145, 1509.0929)(339.13895, 907.52)(319.1216, 1288.63)(359.11163, 3696.635)","Frequency":"10","Mass":"336.1241","Compound Name":"336.1241@2.158981","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"647.1876@2.160463","retention index":"2.160463","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(648.1973, 1248.1366)(649.2075, 734.67)(630.1844, 5581.25)(631.1874, 1682.44)","Frequency":"3","Mass":"647.1876","Compound Name":"647.1876@2.160463","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C12 H27 N4 O7 S","retention index":"2.164487","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C12 H27 N4 O7 S, mfg=91.46, overall=91.46 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(372.16696, 6572.2305)(373.17105, 1665.0306)(374.17313, 899.19006)(354.1565, 41546.883)(355.15976, 7785.932)(356.161, 2753.7112)(357.1548, 1209.34)(389.19452, 1194.5449)","Frequency":"32","Mass":"371.1598","Compound Name":"C12 H27 N4 O7 S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C26 H32 N21 O","retention 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900.22003)(329.0864, 4057.944)","Frequency":"24","Mass":"328.0796","Compound Name":"Bergenin","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"500.1335@2.16041","retention index":"2.16041","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(501.1403, 3469.752)","Frequency":"5","Mass":"500.1335","Compound Name":"500.1335@2.16041","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C28 H25 N2 O3 S2","retention index":"2.1622257","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C28 H25 N2 O3 S2, mfg=92.36, overall=92.36 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(502.13788, 4270.2144)(503.14008, 1253.3923)(504.1393, 748.67)","Frequency":"16","Mass":"501.1306","Compound Name":"C28 H25 N2 O3 S2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C14 H19 N O4 S2","retention index":"2.162506","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C14 H19 N O4 S2, mfg=95.47, overall=95.47 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(330.08307, 7463.7456)(331.086, 1304.6138)(332.08322, 852.13666)","Frequency":"36","Mass":"329.0755","Compound Name":"C14 H19 N O4 S2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"362.1193@2.1610558","retention index":"2.1610558","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(742.2733, 1418.72)(363.1279, 1903.3312)(364.13354, 638.4)(365.138, 524.05)(380.15298, 31558.08)(381.1562, 5223.3984)(382.1577, 1468.7799)(385.10843, 7525.0747)(386.1123, 1483.8329)(387.121, 652.5)","Frequency":"17","Mass":"362.1193","Compound Name":"362.1193@2.1610558","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"377.1533@2.16249","retention index":"2.16249","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(378.15936, 2932.6887)","Frequency":"9","Mass":"377.1533","Compound Name":"377.1533@2.16249","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"771.6068@2.1638799","retention index":"2.1638799","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(772.61414, 7539.3516)(773.6174, 3479.077)(774.61505, 1324.5651)(775.6035, 368.92)","Frequency":"7","Mass":"771.6068","Compound Name":"771.6068@2.1638799","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Chlorambucil","retention index":"2.1672678","quantified m/z":"","PubChem ID":"","KEGG ID":"C06900","Alignment Value":"","Annotations":"Chlorambucil [ C14 H19 Cl2 N O2, mfg=40.83, db=67.87, overall=54.35, CAS ID=305-03-3, KEGG ID=C06900, METLIN ID=542 ]","CAS Number":"305-03-3","ChEBI ID":"","CompositeSpectrum":"(304.0867, 2737.2424)(305.09467, 852.3712)(286.07593, 37883.004)(287.07846, 4868.263)(288.07703, 2194.8267)(321.1146, 615.72)","Frequency":"22","Mass":"303.0792","Compound Name":"Chlorambucil","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"441.1638@2.165169","retention index":"2.165169","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(442.17126, 2503.1533)(443.1718, 827.73)(424.1605, 7172.0156)(425.1647, 1489.2738)(426.1703, 928.41003)","Frequency":"12","Mass":"441.1638","Compound Name":"441.1638@2.165169","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"5?-Deoxy-5?-(methylthio)adenosine","retention index":"2.1648464","quantified m/z":"","PubChem ID":"","KEGG ID":"C00170","Alignment Value":"","Annotations":"5?-Deoxy-5?-(methylthio)adenosine [ C11 H15 N5 O3 S, mfg=46.92, db=46.83, overall=46.88, CAS ID=2457-80-9, KEGG ID=C00170, HMP ID=HMDB01173, METLIN ID=3425 ]","CAS Number":"2457-80-9","ChEBI ID":"","CompositeSpectrum":"(298.09692, 4632.39)(299.1043, 1421.85)(315.1203, 570.4)","Frequency":"19","Mass":"297.0894","Compound Name":"5?-Deoxy-5?-(methylthio)adenosine","HMP ID":"HMDB01173","Ionization mode":"+","LMP ID":""},{"Metabolite":"Muramic acid","retention index":"2.1637948","quantified m/z":"","PubChem ID":"","KEGG ID":"C06470","Alignment Value":"","Annotations":"Muramic acid [ C9 H17 N O7, mfg=68.48, db=68.46, overall=68.47, CAS ID=1114-41-6, KEGG ID=C06470, HMP ID=HMDB03254, METLIN ID=3381 ]","CAS Number":"1114-41-6","ChEBI ID":"","CompositeSpectrum":"(252.10626, 7932.5874)(253.11346, 1333.6862)(254.1107, 840.91)","Frequency":"22","Mass":"251.0985","Compound Name":"Muramic acid","HMP ID":"HMDB03254","Ionization mode":"+","LMP ID":""},{"Metabolite":"423.1527@2.164132","retention index":"2.164132","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(424.16037, 4212.766)(425.16626, 1089.108)","Frequency":"12","Mass":"423.1527","Compound Name":"423.1527@2.164132","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"440.1663@2.1641538","retention index":"2.1641538","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(441.17392, 2139.4333)(423.16318, 5466.9683)","Frequency":"6","Mass":"440.1663","Compound Name":"440.1663@2.1641538","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"323.1204@2.168748","retention index":"2.168748","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(324.12845, 3050.18)(325.13318, 1056.0349)","Frequency":"4","Mass":"323.1204","Compound Name":"323.1204@2.168748","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"169.9625@2.1758614","retention index":"2.1758614","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(170.96976, 2373.3572)","Frequency":"7","Mass":"169.9625","Compound Name":"169.9625@2.1758614","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"140.0331@2.1696727","retention index":"2.1696727","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(298.09665, 3596.855)(141.04016, 4415.97)(142.0468, 1046.26)(143.0324, 4913.1)","Frequency":"3","Mass":"140.0331","Compound Name":"140.0331@2.1696727","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"269.1092@2.1706262","retention index":"2.1706262","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(270.1167, 3298.7659)(271.11954, 957.5325)(272.1139, 731.33496)(252.10655, 6817.5034)(253.1067, 1185.205)","Frequency":"25","Mass":"269.1092","Compound Name":"269.1092@2.1706262","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"369.1994@2.191","retention index":"2.191","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(370.2067, 1334.97)","Frequency":"1","Mass":"369.1994","Compound Name":"369.1994@2.191","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"687.5128@2.2006452","retention index":"2.2006452","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(688.51996, 5086.061)(689.52374, 2102.8901)(690.5254, 774.4029)","Frequency":"18","Mass":"687.5128","Compound Name":"687.5128@2.2006452","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"172.0846@2.2207508","retention index":"2.2207508","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(173.09207, 9303.276)(174.0966, 1245.825)(155.0815, 1384.53)","Frequency":"5","Mass":"172.0846","Compound Name":"172.0846@2.2207508","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Metaldehyde","retention index":"2.288355","quantified m/z":"","PubChem ID":"","KEGG ID":"C18744","Alignment Value":"","Annotations":"Metaldehyde [ C8 H16 O4, db=74.54, overall=74.54, CAS ID=108-62-3, KEGG ID=C18744, METLIN ID=72518 ]","CAS Number":"108-62-3","ChEBI ID":"","CompositeSpectrum":"(177.11188, 9652.298)(178.11842, 1356.9302)(179.11716, 875.6482)(89.059555, 5790.2827)(90.06215, 776.10754)","Frequency":"31","Mass":"88.0523","Compound Name":"Metaldehyde","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"369.1795@2.286978","retention index":"2.286978","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(370.18668, 3688.7505)(371.19113, 840.11365)(352.17624, 1940.0708)(353.18256, 1060.72)","Frequency":"19","Mass":"369.1795","Compound Name":"369.1795@2.286978","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C10 H22 N3 O3 S","retention index":"2.286803","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C10 H22 N3 O3 S, mfg=91.94, overall=91.94 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(265.14545, 3977.8457)(266.147, 1005.07404)(267.1538, 654.42)(247.13487, 28109.762)(248.13852, 3515.3044)(249.1408, 898.99097)(282.1718, 13188.211)(283.17395, 2704.6023)(284.17435, 1209.5333)(287.1271, 1769.9508)(288.1337, 761.6)","Frequency":"34","Mass":"264.1381","Compound Name":"C10 H22 N3 O3 S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"132.0785@2.288095","retention index":"2.288095","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(133.08577, 11601.608)(134.09074, 1194.69)(155.068, 1257.04)","Frequency":"24","Mass":"132.0785","Compound Name":"132.0785@2.288095","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C13 H31 Cl N4 O2 S","retention index":"2.286889","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C13 H31 Cl N4 O2 S, mfg=47.52, overall=47.52 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(343.19272, 15250.62)(325.18277, 4118.267)","Frequency":"36","Mass":"342.1856","Compound Name":"C13 H31 Cl N4 O2 S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C9 H26 N6 O3 S","retention index":"2.2874725","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C9 H26 N6 O3 S, mfg=47.62, overall=47.62 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(299.1859, 37753.64)(281.1754, 3247.9893)","Frequency":"36","Mass":"298.1787","Compound Name":"C9 H26 N6 O3 S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Angustibalin","retention index":"2.2864175","quantified m/z":"","PubChem ID":"","KEGG ID":"C09293","Alignment Value":"","Annotations":"Angustibalin [ C17 H20 O5, mfg=79.72, db=79.76, overall=79.74, CAS ID=10180-86-6, KEGG ID=C09293, METLIN ID=67579 ]","CAS Number":"10180-86-6","ChEBI ID":"","CompositeSpectrum":"(305.1382, 5508.94)(306.1438, 896.228)(287.12756, 1512.335)","Frequency":"32","Mass":"304.131","Compound Name":"Angustibalin","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C11 H27 N4 O8","retention index":"2.286889","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C11 H27 N4 O8, mfg=97.35, overall=97.35 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(344.18958, 30469.773)(345.1932, 3835.2817)(346.19473, 1095.7557)(326.17914, 9241.308)(327.18634, 1520.5562)","Frequency":"36","Mass":"343.1824","Compound Name":"C11 H27 N4 O8","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C10 H27 N4 O4 S","retention index":"2.2873888","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C10 H27 N4 O4 S, mfg=92.38, overall=92.38 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(300.18265, 143595.9)(301.18616, 18264.324)(302.1879, 3647.7388)(303.1872, 476.75494)(282.17194, 8810.1)(283.1739, 2297.145)","Frequency":"36","Mass":"299.1753","Compound Name":"C10 H27 N4 O4 S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Pirimicarb","retention index":"2.2883043","quantified m/z":"","PubChem ID":"","KEGG ID":"C11079","Alignment Value":"","Annotations":"Pirimicarb [ C11 H18 N4 O2, mfg=92.13, db=90.51, overall=91.32, CAS ID=23103-98-2, KEGG ID=C11079, METLIN ID=68822 ]","CAS Number":"23103-98-2","ChEBI ID":"","CompositeSpectrum":"(239.1489, 1755070.5)(240.15262, 199601.44)(241.15427, 30527.982)(242.15894, 2873.814)(243.16269, 775.28253)(256.1754, 1099645.8)(257.17877, 122884.414)(258.1807, 19610.38)(259.18396, 1940.1437)(261.13092, 55127.008)(262.13406, 6439.041)(263.1357, 1367.7396)","Frequency":"36","Mass":"238.1415","Compound Name":"Pirimicarb","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C6 H12 N3 S","retention index":"2.2876015","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C6 H12 N3 S, mfg=86.65, overall=86.65 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(159.08243, 9041.083)(160.08548, 1073.518)(161.07254, 566.71)","Frequency":"32","Mass":"158.075","Compound Name":"C6 H12 N3 S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"2-Fluoroaniline","retention index":"2.2883675","quantified m/z":"","PubChem ID":"","KEGG ID":"C11010","Alignment Value":"","Annotations":"2-Fluoroaniline [ C6 H6 F N, db=70.15, overall=70.15, CAS ID=348-54-9, KEGG ID=C11010, METLIN ID=68769 ]","CAS Number":"348-54-9","ChEBI ID":"","CompositeSpectrum":"(112.056145, 13268.559)(113.061066, 1325.8528)(114.0617, 1409.01)","Frequency":"34","Mass":"111.0489","Compound Name":"2-Fluoroaniline","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"246.1891@2.288","retention index":"2.288","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(247.1964, 1381.68)","Frequency":"1","Mass":"246.1891","Compound Name":"246.1891@2.288","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C25 H19 N3 O","retention index":"2.2889917","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C25 H19 N3 O, mfg=80.98, overall=80.98 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(378.1599, 2529.2327)(379.16278, 793.00757)(395.1864, 1274.7972)","Frequency":"23","Mass":"377.1528","Compound Name":"C25 H19 N3 O","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"288.0775@2.2789478","retention index":"2.2789478","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(289.08978, 1897.5149)(271.0738, 3164.92)","Frequency":"2","Mass":"288.0775","Compound Name":"288.0775@2.2789478","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"245.1311@2.2885628","retention index":"2.2885628","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(246.13834, 7716.6733)","Frequency":"23","Mass":"245.1311","Compound Name":"245.1311@2.2885628","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"3-Imidazole-2-oxopropanoate","retention index":"2.2981129","quantified m/z":"","PubChem ID":"","KEGG ID":"C03762","Alignment Value":"","Annotations":"3-Imidazole-2-oxopropanoate [ C6 H6 N2 O3, mfg=61.89, db=61.87, overall=61.88, KEGG ID=C03762, METLIN ID=66039 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(155.04529, 8646.489)(156.05396, 1229.5441)(157.05125, 920.28503)","Frequency":"23","Mass":"154.0379","Compound Name":"3-Imidazole-2-oxopropanoate","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C8 H6 N2 O3","retention index":"2.2978013","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C8 H6 N2 O3, mfg=72.43, overall=72.43 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(179.04492, 5662.3506)(180.0488, 974.5679)","Frequency":"25","Mass":"178.0377","Compound Name":"C8 H6 N2 O3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Uridine","retention index":"2.2960243","quantified m/z":"","PubChem ID":"","KEGG ID":"C00299","Alignment Value":"","Annotations":"Uridine [ C9 H12 N2 O6, mfg=99.77, db=99.77, overall=99.77, CAS ID=58-96-8, KEGG ID=C00299, HMP ID=HMDB00296, METLIN ID=90 ]","CAS Number":"58-96-8","ChEBI ID":"","CompositeSpectrum":"(245.07697, 100807.234)(246.08, 10989.492)(247.08293, 2058.6226)(262.10364, 1514.5021)(267.05872, 995.51666)","Frequency":"37","Mass":"244.0696","Compound Name":"Uridine","HMP ID":"HMDB00296","Ionization mode":"+","LMP ID":""},{"Metabolite":"N4-Acetylcytidine","retention index":"2.301084","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"N4-Acetylcytidine [ C11 H15 N3 O6, db=57.12, overall=28.56, CAS ID=3768-18-1, HMP ID=HMDB05923, METLIN ID=58335 ]","CAS Number":"3768-18-1","ChEBI ID":"","CompositeSpectrum":"(286.10333, 7375.556)(287.11343, 2094.0583)(288.1075, 2137.642)","Frequency":"33","Mass":"285.0959","Compound Name":"N4-Acetylcytidine","HMP ID":"HMDB05923","Ionization mode":"+","LMP ID":""},{"Metabolite":"Lupanyl Acid","retention index":"2.3022113","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"Lupanyl Acid [ C14 H24 N2 O2, mfg=47.05, db=70.03, overall=58.54, CAS ID=, METLIN ID=44429 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(270.21722, 7398.7334)(271.2221, 1498.7687)(272.2244, 1166.58)","Frequency":"14","Mass":"269.2096","Compound Name":"Lupanyl Acid","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C3 H8 O2 S","retention index":"2.3504615","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C3 H8 O2 S, mfg=61.51, overall=61.51 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(109.031685, 5110.017)(110.0351, 822.66)","Frequency":"23","Mass":"108.0245","Compound Name":"C3 H8 O2 S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C13 H28 O7","retention index":"2.3892999","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C13 H28 O7, mfg=99.62, overall=99.62 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(297.19046, 15686.143)(298.19366, 2703.6167)(299.19266, 1013.37)(314.21704, 61718.19)(315.2206, 9298.62)(316.2225, 1751.4202)(319.17288, 1524.2946)","Frequency":"35","Mass":"296.1833","Compound Name":"C13 H28 O7","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Dipropyl disulfide","retention index":"2.4042609","quantified m/z":"","PubChem ID":"","KEGG ID":"C08373","Alignment Value":"","Annotations":"Dipropyl disulfide [ C6 H14 S2, db=34.41, overall=34.41, CAS ID=629-19-6, KEGG ID=C08373, METLIN ID=66930 ]","CAS Number":"629-19-6","ChEBI ID":"","CompositeSpectrum":"(151.06133, 7726.772)(152.0704, 2230.18)","Frequency":"11","Mass":"150.0539","Compound Name":"Dipropyl disulfide","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C19 H35 N O3 S","retention index":"2.4165688","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C19 H35 N O3 S, mfg=94.70, overall=94.70 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(358.24222, 8804.225)(359.2447, 1982.5134)(360.24313, 727.432)","Frequency":"24","Mass":"357.2351","Compound Name":"C19 H35 N O3 S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"139.9963@2.4252782","retention index":"2.4252782","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(141.00342, 11823.301)(142.00482, 823.35803)(142.99983, 1583.39)(122.9927, 880.41)(158.03035, 1075.1599)","Frequency":"6","Mass":"139.9963","Compound Name":"139.9963@2.4252782","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C14 H35 N4 O7","retention index":"2.4408271","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C14 H35 N4 O7, mfg=93.23, overall=93.23 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(372.2586, 13444.856)(373.26215, 2607.9712)(374.26282, 881.60834)","Frequency":"25","Mass":"371.2512","Compound Name":"C14 H35 N4 O7","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"255.194@2.452","retention index":"2.452","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(256.2013, 6727.32)(257.2071, 937.04)","Frequency":"1","Mass":"255.194","Compound Name":"255.194@2.452","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"244.9749@2.4866467","retention index":"2.4866467","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(245.98235, 6315.135)(246.9839, 1176.665)(247.9865, 758.01)","Frequency":"2","Mass":"244.9749","Compound Name":"244.9749@2.4866467","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"212.189@2.454","retention index":"2.454","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(213.1963, 3200.83)","Frequency":"1","Mass":"212.189","Compound Name":"212.189@2.454","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"136.0386@2.4617891","retention index":"2.4617891","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(137.04584, 5905.5884)(138.055, 1313.21)","Frequency":"9","Mass":"136.0386","Compound Name":"136.0386@2.4617891","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"139.9963@2.475423","retention index":"2.475423","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(141.00342, 11423.053)(142.00612, 987.7783)(142.9995, 2287.96)","Frequency":"19","Mass":"139.9963","Compound Name":"139.9963@2.475423","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"309.1224@2.4901912","retention index":"2.4901912","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(310.13016, 5801.9497)(311.1359, 1228.97)","Frequency":"2","Mass":"309.1224","Compound Name":"309.1224@2.4901912","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Pantothenic Acid","retention index":"2.520448","quantified m/z":"","PubChem ID":"","KEGG ID":"C00864","Alignment Value":"","Annotations":"Pantothenic Acid [ C9 H17 N O5, mfg=99.46, db=99.46, overall=99.46, CAS ID=137-08-6, KEGG ID=C00864, METLIN ID=241 ]","CAS Number":"137-08-6","ChEBI ID":"","CompositeSpectrum":"(220.11809, 84805.945)(221.1211, 9257.829)(222.1236, 1732.5591)(223.1255, 799.7)(242.0974, 1005.64)","Frequency":"35","Mass":"219.1108","Compound Name":"Pantothenic Acid","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"317.1283@2.5220628","retention index":"2.5220628","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(318.13565, 25672.346)(319.13895, 3770.4453)(320.14166, 1028.584)","Frequency":"23","Mass":"317.1283","Compound Name":"317.1283@2.5220628","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"461.2982@2.4915957","retention index":"2.4915957","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(462.30524, 1977.1226)(463.30984, 755.325)","Frequency":"4","Mass":"461.2982","Compound Name":"461.2982@2.4915957","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"245.1071@2.5156426","retention index":"2.5156426","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(246.11461, 5380.062)(247.11897, 1023.78784)(248.1199, 572.49)(228.1017, 684.21)","Frequency":"11","Mass":"245.1071","Compound Name":"245.1071@2.5156426","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"323.0843@2.513","retention index":"2.513","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(324.0916, 1345.17)","Frequency":"1","Mass":"323.0843","Compound Name":"323.0843@2.513","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"MG(0:0/24:1(15Z)/0:0)","retention index":"2.5377781","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"MG(0:0/24:1(15Z)/0:0) [ C27 H52 O4, mfg=46.50, db=77.19, overall=61.84, HMP ID=HMDB11559, METLIN ID=62342 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(458.41968, 3052.2544)(459.42334, 1029.0338)","Frequency":"23","Mass":"457.4123","Compound Name":"MG(0:0/24:1(15Z)/0:0)","HMP ID":"HMDB11559","Ionization mode":"+","LMP ID":""},{"Metabolite":"503.3118@2.5357451","retention index":"2.5357451","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(504.31924, 12633.807)(505.32196, 3724.2573)(506.32248, 1508.1011)(507.3229, 284.79)","Frequency":"15","Mass":"503.3118","Compound Name":"503.3118@2.5357451","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"4-Acetamido-2-amino-6-nitrotoluene","retention index":"2.5628643","quantified m/z":"","PubChem ID":"","KEGG ID":"C16420","Alignment Value":"","Annotations":"4-Acetamido-2-amino-6-nitrotoluene [ C9 H11 N3 O3, mfg=76.82, db=76.81, overall=76.81, KEGG ID=C16420, METLIN ID=71196 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(210.08728, 9535.704)(211.09297, 1378.6458)(212.0926, 838.42)","Frequency":"19","Mass":"209.08","Compound Name":"4-Acetamido-2-amino-6-nitrotoluene","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"140.9914@2.5398774","retention index":"2.5398774","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(141.99883, 3726.6968)(142.9979, 645.05)(143.9956, 864.73)(123.98831, 1222.8983)","Frequency":"15","Mass":"140.9914","Compound Name":"140.9914@2.5398774","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C7 H5 N O2","retention index":"2.5640748","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C7 H5 N O2, mfg=99.90, overall=99.90 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(136.03915, 18219.404)(137.04286, 1969.6204)(153.0658, 224650.19)(154.06859, 18101.682)(155.07199, 1855.1139)","Frequency":"29","Mass":"135.032","Compound Name":"C7 H5 N O2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"4-Hydroxyaminoquinoline N-oxide","retention index":"2.564377","quantified m/z":"","PubChem ID":"","KEGG ID":"C04050","Alignment Value":"","Annotations":"4-Hydroxyaminoquinoline N-oxide [ C9 H8 N2 O2, mfg=80.99, db=80.98, overall=80.99, CAS ID=4637-56-3, KEGG ID=C04050, METLIN ID=66103 ]","CAS Number":"4637-56-3","ChEBI ID":"","CompositeSpectrum":"(177.06578, 11529.176)(178.07077, 1400.7454)","Frequency":"35","Mass":"176.0585","Compound Name":"4-Hydroxyaminoquinoline N-oxide","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"279.1126@2.5692499","retention index":"2.5692499","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(280.11996, 6862.757)(281.12463, 1007.993)(282.12747, 702.5967)","Frequency":"20","Mass":"279.1126","Compound Name":"279.1126@2.5692499","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"L-Glutamate 5-semialdehyde","retention index":"2.5747325","quantified m/z":"","PubChem ID":"","KEGG ID":"C01165","Alignment Value":"","Annotations":"L-Glutamate 5-semialdehyde [ C5 H9 N O3, mfg=68.15, db=68.14, overall=68.14, CAS ID=, KEGG ID=C01165, METLIN ID=63469 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(132.0652, 9182.8955)(133.07486, 1061.4437)(114.055466, 7243.3716)(115.0607, 1056.56)(154.0491, 4724.08)","Frequency":"31","Mass":"131.0579","Compound Name":"L-Glutamate 5-semialdehyde","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"164.0687@2.573","retention index":"2.573","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(165.0767, 2101.31)(182.1024, 12201.0)","Frequency":"1","Mass":"164.0687","Compound Name":"164.0687@2.573","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"365.1301@2.58091","retention index":"2.58091","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(366.1374, 5231.203)(367.14124, 1017.3862)","Frequency":"13","Mass":"365.1301","Compound Name":"365.1301@2.58091","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"250.0862@2.5854726","retention index":"2.5854726","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(251.0933, 2019.5781)(268.1199, 10837.886)(269.12357, 1533.2334)(270.1264, 530.27)","Frequency":"5","Mass":"250.0862","Compound Name":"250.0862@2.5854726","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"150.0542@2.5846255","retention index":"2.5846255","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(151.06137, 4963.99)(152.0714, 1279.9)","Frequency":"4","Mass":"150.0542","Compound Name":"150.0542@2.5846255","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"282.0963@2.5846524","retention index":"2.5846524","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(283.10382, 4701.775)(284.10825, 1093.5349)","Frequency":"2","Mass":"282.0963","Compound Name":"282.0963@2.5846524","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C13 H23 N8 O4","retention index":"2.6424568","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C13 H23 N8 O4, mfg=82.14, overall=82.14 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(356.19122, 5759.4263)(357.19464, 1185.9069)","Frequency":"36","Mass":"355.1839","Compound Name":"C13 H23 N8 O4","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"D-Asparagine","retention index":"2.6352746","quantified m/z":"","PubChem ID":"","KEGG ID":"C01905","Alignment Value":"","Annotations":"D-Asparagine [ C4 H8 N2 O3, mfg=93.09, db=93.09, overall=93.09, CAS ID=2058-58-4, KEGG ID=C01905, METLIN ID=65674 ]","CAS Number":"2058-58-4","ChEBI ID":"","CompositeSpectrum":"(133.06064, 24648.97)(134.06476, 1768.984)(135.06615, 863.8333)(115.0497, 2093.81)","Frequency":"31","Mass":"132.0532","Compound Name":"D-Asparagine","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"277.0981@2.6674764","retention index":"2.6674764","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(278.10504, 2306.395)(279.1069, 671.29004)","Frequency":"4","Mass":"277.0981","Compound Name":"277.0981@2.6674764","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C9 H19 N4 O5 S","retention index":"2.6819115","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C9 H19 N4 O5 S, mfg=92.32, overall=46.16 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(296.11493, 152823.44)(297.11832, 18781.592)(298.12024, 4140.545)(299.12216, 267.92203)","Frequency":"32","Mass":"295.1076","Compound Name":"C9 H19 N4 O5 S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Tutin + 2.6770117","retention index":"2.6770117","quantified m/z":"","PubChem ID":"","KEGG ID":"C09570","Alignment Value":"","Annotations":"Tutin [ C15 H18 O6, mfg=46.41, db=46.41, overall=46.41, CAS ID=2571-22-4, KEGG ID=C09570, METLIN ID=67812 ]","CAS Number":"2571-22-4","ChEBI ID":"","CompositeSpectrum":"(295.1182, 39755.805)","Frequency":"22","Mass":"294.111","Compound Name":"Tutin + 2.6770117","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"151.0743@2.6867123","retention index":"2.6867123","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(152.08151, 8555.725)(153.0866, 1126.65)","Frequency":"2","Mass":"151.0743","Compound Name":"151.0743@2.6867123","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"416.1236@2.7272131","retention index":"2.7272131","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(417.13083, 5369.295)(418.13416, 1766.1738)(419.137, 1281.03)","Frequency":"18","Mass":"416.1236","Compound Name":"416.1236@2.7272131","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Glutamine","retention index":"2.7383006","quantified m/z":"","PubChem ID":"","KEGG ID":"C00064","Alignment Value":"","Annotations":"Glutamine [ C5 H10 N2 O3, mfg=83.33, db=83.32, overall=83.33, CAS ID=56-85-9, KEGG ID=C00064, HMP ID=HMDB00641, METLIN ID=18 ]","CAS Number":"56-85-9","ChEBI ID":"","CompositeSpectrum":"(293.1411, 693.81)(310.1759, 601.85)(147.07661, 11505.864)(148.07881, 1110.335)(129.06558, 8972.112)(130.06737, 1059.34)","Frequency":"19","Mass":"146.0691","Compound Name":"Glutamine","HMP ID":"HMDB00641","Ionization mode":"+","LMP ID":""},{"Metabolite":"4-Nitroaniline + 2.7460015","retention index":"2.7460015","quantified m/z":"","PubChem ID":"","KEGG ID":"C02126","Alignment Value":"","Annotations":"4-Nitroaniline [ C6 H6 N2 O2, mfg=99.75, db=99.75, overall=99.75, CAS ID=100-01-6, KEGG ID=C02126, METLIN ID=65716 ]","CAS Number":"100-01-6","ChEBI ID":"","CompositeSpectrum":"(139.05017, 682919.06)(140.0533, 47095.78)(141.05592, 4730.0244)(142.05486, 341.88428)","Frequency":"36","Mass":"138.0429","Compound Name":"4-Nitroaniline + 2.7460015","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"173.1051@2.7494953","retention index":"2.7494953","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(174.11241, 11334.389)(175.11679, 1415.6179)(176.1149, 865.08)(156.1021, 1880.07)","Frequency":"13","Mass":"173.1051","Compound Name":"173.1051@2.7494953","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Dihomomethionine","retention index":"2.763817","quantified m/z":"","PubChem ID":"","KEGG ID":"C17217","Alignment Value":"","Annotations":"Dihomomethionine [ C7 H15 N O2 S, mfg=72.66, db=72.60, overall=72.63, CAS ID=, KEGG ID=C17217, METLIN ID=64496 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(178.08939, 11605.623)(179.09279, 1618.294)(160.07747, 918.8567)","Frequency":"26","Mass":"177.0821","Compound Name":"Dihomomethionine","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"?-D-Glucose","retention index":"2.7738783","quantified m/z":"","PubChem ID":"","KEGG ID":"C00267","Alignment Value":"","Annotations":"?-D-Glucose [ C6 H12 O6, mfg=47.62, db=99.91, overall=73.76, CAS ID=492-62-6, KEGG ID=C00267, HMP ID=HMDB03345, METLIN ID=133 ]","CAS Number":"492-62-6","ChEBI ID":"","CompositeSpectrum":"(198.09724, 1196855.1)(199.10065, 85450.26)(200.10191, 17315.215)(201.1047, 1267.0225)(180.08664, 206627.98)(181.08998, 15928.467)(182.09096, 3320.352)","Frequency":"24","Mass":"197.09","Compound Name":"?-D-Glucose","HMP ID":"HMDB03345","Ionization mode":"+","LMP ID":""},{"Metabolite":"179.0795@2.830935","retention index":"2.830935","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(180.08673, 282394.4)(181.08997, 20983.7)(182.0909, 4049.6992)","Frequency":"17","Mass":"179.0795","Compound Name":"179.0795@2.830935","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C12 H26 O7","retention index":"2.791988","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C12 H26 O7, mfg=99.93, overall=99.93 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(283.1752, 318915.53)(284.17853, 41747.555)(285.1805, 7186.617)(286.1836, 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785.08496)","Frequency":"17","Mass":"408.1051","Compound Name":"3-(a-Naphthoxy)lactic acid glucuronide","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"203.0489@2.9465902","retention index":"2.9465902","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(204.05637, 17329.213)(205.05826, 4109.82)","Frequency":"5","Mass":"203.0489","Compound Name":"203.0489@2.9465902","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"267.0947@2.980047","retention index":"2.980047","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(268.1044, 2473.54)(269.10825, 861.78503)","Frequency":"2","Mass":"267.0947","Compound Name":"267.0947@2.980047","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"428.1452@2.95136","retention index":"2.95136","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(429.1561, 3013.5)(411.1466, 1648.5)","Frequency":"3","Mass":"428.1452","Compound Name":"428.1452@2.95136","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"411.1364@3.0159009","retention index":"3.0159009","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(412.1438, 7094.332)(413.14798, 1482.2617)(394.1338, 4481.25)(395.1382, 597.03)","Frequency":"7","Mass":"411.1364","Compound Name":"411.1364@3.0159009","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Procyanidin B1","retention index":"2.9883502","quantified m/z":"","PubChem ID":"","KEGG ID":"C10221","Alignment Value":"","Annotations":"Procyanidin B1 [ C30 H26 O12, mfg=63.30, db=63.34, overall=63.32, Lipid ID=LMPK12030001, KEGG ID=C10221, METLIN ID=47500 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(579.15173, 5806.777)(580.15515, 1485.6323)(581.1674, 762.50903)(596.1732, 912.29)","Frequency":"29","Mass":"578.1443","Compound Name":"Procyanidin B1","HMP ID":"","Ionization mode":"+","LMP ID":"LMPK12030001"},{"Metabolite":"301.0641@3.0018296","retention index":"3.0018296","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(302.0714, 8631.541)(303.07678, 1631.6748)(304.0747, 807.16724)","Frequency":"18","Mass":"301.0641","Compound Name":"301.0641@3.0018296","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C12 H36 Cl3 N14 S3","retention index":"2.9883237","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C12 H36 Cl3 N14 S3, mfg=47.62, overall=47.62 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(578.1548, 3257.655)","Frequency":"16","Mass":"577.1475","Compound Name":"C12 H36 Cl3 N14 S3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C40 H12 N13","retention index":"2.989181","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C40 H12 N13, mfg=63.61, overall=63.61 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(675.14014, 1944.7446)(676.1475, 784.2454)","Frequency":"19","Mass":"674.133","Compound Name":"C40 H12 N13","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"452.1127@3.001","retention index":"3.001","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(453.1213, 974.08)(435.1093, 4208.8)(436.1141, 1080.74)","Frequency":"1","Mass":"452.1127","Compound Name":"452.1127@3.001","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"415.0948@3.0086563","retention index":"3.0086563","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(416.102, 4369.899)","Frequency":"15","Mass":"415.0948","Compound Name":"415.0948@3.0086563","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"416.0913@3.014335","retention index":"3.014335","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(417.0984, 6444.6406)(418.10147, 1338.1382)(419.10248, 746.88)(399.091, 1398.6)","Frequency":"24","Mass":"416.0913","Compound Name":"416.0913@3.014335","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"324.0295@3.009678","retention index":"3.009678","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(325.03766, 1167.1066)(307.02634, 6971.16)(308.029, 1107.3134)","Frequency":"3","Mass":"324.0295","Compound Name":"324.0295@3.009678","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"668.1739@3.0128825","retention index":"3.0128825","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(669.18304, 1787.9824)(670.1886, 1195.725)(686.2021, 883.49)","Frequency":"4","Mass":"668.1739","Compound Name":"668.1739@3.0128825","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"512.0791@3.0079298","retention index":"3.0079298","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(513.08624, 1188.5499)(495.07596, 12168.368)(496.0786, 3023.468)(497.07925, 1217.9559)","Frequency":"9","Mass":"512.0791","Compound Name":"512.0791@3.0079298","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"475.1707@3.003339","retention index":"3.003339","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(476.17813, 2694.049)(477.1809, 929.85876)","Frequency":"12","Mass":"475.1707","Compound Name":"475.1707@3.003339","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C22 H27 N5 S4","retention index":"3.0385673","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C22 H27 N5 S4, mfg=84.98, overall=84.98 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(490.12103, 3885.791)(491.1244, 1106.6227)(492.12625, 773.25)","Frequency":"19","Mass":"489.1139","Compound Name":"C22 H27 N5 S4","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C19 H16 N3 O13","retention index":"3.031164","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C19 H16 N3 O13, mfg=93.75, overall=93.75 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(495.0759, 12036.613)(496.07852, 2792.5842)(497.07962, 1167.5094)","Frequency":"31","Mass":"494.0686","Compound Name":"C19 H16 N3 O13","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C27 H28 N3 O16 S","retention index":"3.0219316","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C27 H28 N3 O16 S, mfg=95.10, overall=95.10 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(683.1259, 5661.0513)(684.1286, 1729.6987)(685.1296, 875.9621)","Frequency":"33","Mass":"682.1186","Compound Name":"C27 H28 N3 O16 S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"676.1647@3.011","retention index":"3.011","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(677.1719, 1528.02)(678.1738, 1075.0)","Frequency":"1","Mass":"676.1647","Compound Name":"676.1647@3.011","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Indican","retention index":"3.012869","quantified m/z":"","PubChem ID":"","KEGG ID":"C08481","Alignment Value":"","Annotations":"Indican [ C14 H17 N O6, mfg=76.39, db=76.35, overall=76.37, CAS ID=487-60-5, KEGG ID=C08481, HMP ID=HMDB00682, METLIN ID=524 ]","CAS Number":"487-60-5","ChEBI ID":"","CompositeSpectrum":"(296.115, 44765.906)(297.1188, 5551.2935)(298.1237, 1637.4452)(299.1207, 1501.42)(313.14346, 1061.3567)","Frequency":"34","Mass":"295.1076","Compound Name":"Indican","HMP ID":"HMDB00682","Ionization mode":"+","LMP ID":""},{"Metabolite":"C29 H22 N O4 S","retention index":"3.0200777","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C29 H22 N O4 S, mfg=94.76, overall=94.76 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(481.13373, 6502.974)(482.13693, 1845.3163)(483.13745, 699.86005)(503.11618, 856.455)","Frequency":"32","Mass":"480.1266","Compound Name":"C29 H22 N O4 S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C18 H39 Cl2 N6 O11 S3","retention index":"3.015779","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C18 H39 Cl2 N6 O11 S3, mfg=47.62, overall=47.62 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(682.1289, 4363.098)","Frequency":"27","Mass":"681.1217","Compound Name":"C18 H39 Cl2 N6 O11 S3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"488.1139@3.0253375","retention index":"3.0253375","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(489.12137, 3734.5225)(490.1222, 2286.885)","Frequency":"15","Mass":"488.1139","Compound Name":"488.1139@3.0253375","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"N,N-dimethylhistidine","retention index":"3.0276031","quantified m/z":"","PubChem ID":"","KEGG ID":"C04259","Alignment Value":"","Annotations":"N,N-dimethylhistidine [ C8 H13 N3 O2, mfg=69.35, db=69.35, overall=69.35, CAS ID=24940-57-6, KEGG ID=C04259, METLIN ID=44783 ]","CAS Number":"24940-57-6","ChEBI ID":"","CompositeSpectrum":"(367.2108, 1742.56)(384.2374, 1413.365)(389.1925, 923.04)(184.10808, 9409.4795)(185.11446, 1330.639)(186.11243, 1053.349)","Frequency":"22","Mass":"183.1007","Compound Name":"N,N-dimethylhistidine","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"530.3022@3.0048118","retention index":"3.0048118","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(531.3096, 25625.27)(532.3132, 8380.632)(533.3121, 6041.312)(534.3137, 2408.2366)(535.3205, 523.51)","Frequency":"17","Mass":"530.3022","Compound Name":"530.3022@3.0048118","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"5-Methylthioribose","retention index":"3.0358496","quantified m/z":"","PubChem ID":"","KEGG ID":"C03089","Alignment Value":"","Annotations":"5-Methylthioribose [ C6 H12 O4 S, mfg=97.54, db=97.53, overall=97.53, CAS ID=23656-67-9, KEGG ID=C03089, HMP ID=HMDB01087, METLIN ID=5995 ]","CAS Number":"23656-67-9","ChEBI ID":"","CompositeSpectrum":"(181.05307, 22084.3)(182.05586, 2201.9597)(183.04979, 1450.954)(163.04465, 2212.38)(198.0772, 1208.95)","Frequency":"35","Mass":"180.0458","Compound Name":"5-Methylthioribose","HMP ID":"HMDB01087","Ionization mode":"+","LMP ID":""},{"Metabolite":"206.0439@3.034","retention index":"3.034","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(207.0512, 3878.26)","Frequency":"1","Mass":"206.0439","Compound Name":"206.0439@3.034","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"163.1357@3.0743492","retention index":"3.0743492","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(164.14307, 8812.62)(165.14635, 1267.9244)(181.1666, 899.61)","Frequency":"12","Mass":"163.1357","Compound Name":"163.1357@3.0743492","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Riboflavin (Vitamin B2)","retention index":"3.0548222","quantified m/z":"","PubChem ID":"","KEGG ID":"C00255","Alignment Value":"","Annotations":"Riboflavin (Vitamin B2) [ C17 H20 N4 O6, mfg=77.85, db=77.84, overall=77.84, CAS ID=83-88-5, KEGG ID=C00255, METLIN ID=233 ]","CAS Number":"83-88-5","ChEBI ID":"","CompositeSpectrum":"(377.14554, 6236.8086)(378.14914, 1504.6241)(379.1557, 725.805)(399.12744, 1350.8306)","Frequency":"33","Mass":"376.1382","Compound Name":"Riboflavin (Vitamin B2)","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"D-Asparagine + 3.0625474","retention index":"3.0625474","quantified m/z":"","PubChem ID":"","KEGG ID":"C01905","Alignment Value":"","Annotations":"D-Asparagine [ C4 H8 N2 O3, mfg=95.60, db=95.60, overall=95.60, CAS ID=2058-58-4, KEGG ID=C01905, METLIN ID=65674 ]","CAS Number":"2058-58-4","ChEBI ID":"","CompositeSpectrum":"(265.11365, 6291.693)(266.11734, 1466.3817)(267.11386, 1154.535)(133.06067, 68899.89)(134.06537, 4110.628)(135.06505, 1481.7943)(150.0891, 1413.84)(155.045, 1430.765)","Frequency":"37","Mass":"132.0534","Compound Name":"D-Asparagine + 3.0625474","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C8 H16 N2 O2","retention index":"3.061557","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C8 H16 N2 O2, mfg=76.98, overall=76.98 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(173.12857, 14298.944)(174.13171, 1788.2992)(175.12401, 1051.8425)","Frequency":"15","Mass":"172.1214","Compound Name":"C8 H16 N2 O2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Xanthine","retention index":"3.06367","quantified m/z":"","PubChem ID":"","KEGG ID":"C00385","Alignment Value":"","Annotations":"Xanthine [ C5 H4 N4 O2, mfg=57.77, db=57.74, overall=57.75, CAS ID=69-89-6, KEGG ID=C00385, HMP ID=HMDB00292, METLIN ID=82 ]","CAS Number":"69-89-6","ChEBI ID":"","CompositeSpectrum":"(153.04056, 9776.854)(154.0496, 1988.6381)(155.0453, 1310.5033)","Frequency":"17","Mass":"152.0333","Compound Name":"Xanthine","HMP ID":"HMDB00292","Ionization mode":"+","LMP ID":""},{"Metabolite":"284.0759@3.0616443","retention index":"3.0616443","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(569.1571, 1374.16)(591.1383, 936.71)(285.0832, 9698.544)(286.08655, 1874.2114)(287.0886, 773.1367)(307.06482, 4527.67)(308.06808, 1058.1324)","Frequency":"27","Mass":"284.0759","Compound Name":"284.0759@3.0616443","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C14 H23 N S","retention index":"3.0783012","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C14 H23 N S, mfg=64.10, overall=64.10 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(238.165, 7509.353)(239.1585, 2034.27)(240.1529, 849.09)","Frequency":"25","Mass":"237.1577","Compound Name":"C14 H23 N S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C7 H14 N2 O2","retention index":"3.0764356","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C7 H14 N2 O2, mfg=74.04, overall=74.04 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(159.1128, 13607.095)(160.11627, 1640.0317)(161.1073, 1023.13)","Frequency":"7","Mass":"158.1055","Compound Name":"C7 H14 N2 O2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Hypoxanthine + 3.086139","retention index":"3.086139","quantified m/z":"","PubChem ID":"","KEGG ID":"C00262","Alignment Value":"","Annotations":"Hypoxanthine [ C5 H4 N4 O, mfg=93.21, db=93.20, overall=93.21, CAS ID=68-94-0, KEGG ID=C00262, HMP ID=HMDB00157, METLIN ID=83 ]","CAS Number":"68-94-0","ChEBI ID":"","CompositeSpectrum":"(137.04588, 374051.75)(138.0505, 28377.602)(139.05052, 3738.7024)(159.02695, 1432.72)","Frequency":"27","Mass":"136.0386","Compound Name":"Hypoxanthine + 3.086139","HMP ID":"HMDB00157","Ionization mode":"+","LMP ID":""},{"Metabolite":"290.0626@3.1193357","retention index":"3.1193357","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(291.07022, 18294.516)(292.073, 10894.86)(293.0754, 2282.36)(313.0516, 816.56)","Frequency":"5","Mass":"290.0626","Compound Name":"290.0626@3.1193357","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Homomethionine","retention index":"3.0937402","quantified m/z":"","PubChem ID":"","KEGG ID":"C17213","Alignment Value":"","Annotations":"Homomethionine [ C6 H13 N O2 S, mfg=75.01, db=75.00, overall=75.00, CAS ID=, KEGG ID=C17213, METLIN ID=64484 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(327.14188, 2202.36)(328.1544, 552.11)(164.07426, 9280.524)(165.07529, 1103.9905)(166.06416, 952.5533)","Frequency":"21","Mass":"163.067","Compound Name":"Homomethionine","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Methylimidazole acetaldehyde","retention index":"3.118276","quantified m/z":"","PubChem ID":"","KEGG ID":"C05827","Alignment Value":"","Annotations":"Methylimidazole acetaldehyde [ C6 H8 N2 O, mfg=80.28, db=80.28, overall=80.28, CAS ID=19639-03-3, KEGG ID=C05827, HMP ID=HMDB04181, METLIN ID=58224 ]","CAS Number":"19639-03-3","ChEBI ID":"","CompositeSpectrum":"(125.07101, 42586.71)(126.07127, 5265.3477)(127.07378, 1867.5024)(147.05374, 1878.75)","Frequency":"18","Mass":"124.0637","Compound Name":"Methylimidazole acetaldehyde","HMP ID":"HMDB04181","Ionization mode":"+","LMP ID":""},{"Metabolite":"332.1032@3.1419501","retention index":"3.1419501","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(333.11066, 2274.915)(334.125, 782.16)(350.1376, 1352.34)(355.0937, 1711.01)","Frequency":"2","Mass":"332.1032","Compound Name":"332.1032@3.1419501","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Clitidine","retention index":"3.1375344","quantified m/z":"","PubChem ID":"","KEGG ID":"C19977","Alignment Value":"","Annotations":"Clitidine [ C11 H14 N2 O6, mfg=95.95, db=95.94, overall=95.95, CAS ID=63592-84-7, KEGG ID=C19977, METLIN ID=73464 ]","CAS Number":"63592-84-7","ChEBI ID":"","CompositeSpectrum":"(271.09265, 20055.777)(272.09662, 2782.9363)(273.09814, 933.8011)(288.1224, 558.29)(293.0761, 1063.855)","Frequency":"34","Mass":"270.0853","Compound Name":"Clitidine","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C9 H14 N2 O2","retention index":"3.1384523","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C9 H14 N2 O2, mfg=81.78, overall=81.78 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(365.2171, 747.24)(183.11258, 18415.998)(184.11433, 2487.6985)(165.1043, 966.35)","Frequency":"27","Mass":"182.1054","Compound Name":"C9 H14 N2 O2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"104.0262@3.1443248","retention index":"3.1443248","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(105.03348, 117761.95)(106.03703, 14366.703)(107.039795, 1419.9667)","Frequency":"8","Mass":"104.0262","Compound Name":"104.0262@3.1443248","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"179.0585@3.1460555","retention index":"3.1460555","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(359.12354, 3589.9563)(360.1297, 994.67505)(381.10522, 15850.609)(382.10886, 4188.1934)(383.11246, 702.405)(180.06583, 260125.97)(181.0684, 27857.822)(182.0719, 7877.415)(183.0744, 466.6)(202.04759, 41883.98)(203.05101, 6532.5835)(204.0611, 921.625)","Frequency":"9","Mass":"179.0585","Compound Name":"179.0585@3.1460555","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"354.0876@3.149","retention index":"3.149","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(355.0949, 2146.85)","Frequency":"1","Mass":"354.0876","Compound Name":"354.0876@3.149","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"85.0161@3.1499548","retention index":"3.1499548","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(86.0236, 1622.825)(103.05005, 27043.65)(104.0529, 1575.22)","Frequency":"2","Mass":"85.0161","Compound Name":"85.0161@3.1499548","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"L-beta-aspartyl-L-threonine","retention index":"3.153038","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"L-beta-aspartyl-L-threonine [ C8 H14 N2 O6, mfg=92.20, db=92.16, overall=92.18, HMP ID=HMDB11169, METLIN ID=62018 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(235.09311, 4381.739)(236.09982, 1361.7633)(237.09344, 716.14)(217.08192, 2621.2903)(218.0886, 1119.245)(257.07468, 14213.552)(258.07858, 1744.8081)(259.07867, 783.04395)","Frequency":"26","Mass":"234.0854","Compound Name":"L-beta-aspartyl-L-threonine","HMP ID":"HMDB11169","Ionization mode":"+","LMP ID":""},{"Metabolite":"74.048@3.151","retention index":"3.151","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(75.0553, 1387.35)","Frequency":"1","Mass":"74.048","Compound Name":"74.048@3.151","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Deoxyguanosine","retention index":"3.1589007","quantified m/z":"","PubChem ID":"","KEGG ID":"C00330","Alignment Value":"","Annotations":"Deoxyguanosine [ C10 H13 N5 O4, mfg=80.50, db=80.50, overall=80.50, CAS ID=961-07-9, KEGG ID=C00330, HMP ID=HMDB00085, METLIN ID=3395 ]","CAS Number":"961-07-9","ChEBI ID":"","CompositeSpectrum":"(268.10416, 205795.97)(269.10458, 44693.477)(270.10764, 7472.8555)(290.08746, 1081.634)","Frequency":"37","Mass":"267.0969","Compound Name":"Deoxyguanosine","HMP ID":"HMDB00085","Ionization mode":"+","LMP ID":""},{"Metabolite":"C9 H16 N2 O2","retention index":"3.1949992","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C9 H16 N2 O2, mfg=90.92, overall=90.92 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(185.1284, 43205.152)(186.12933, 5583.3325)(187.1306, 1102.1466)","Frequency":"37","Mass":"184.1211","Compound Name":"C9 H16 N2 O2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"N-Acetyl-D-tryptophan","retention index":"3.2105124","quantified m/z":"","PubChem ID":"","KEGG ID":"C03137","Alignment Value":"","Annotations":"N-Acetyl-D-tryptophan [ C13 H14 N2 O3, mfg=98.24, db=98.24, overall=98.24, CAS ID=2280-01-5, KEGG ID=C03137, METLIN ID=65911 ]","CAS Number":"1/5/2280","ChEBI ID":"","CompositeSpectrum":"(493.20786, 3206.804)(494.21182, 1364.5457)(495.2131, 662.91)(515.19006, 1971.505)(516.1947, 1199.7151)(247.10786, 60486.688)(248.1115, 10088.827)(249.11465, 1585.1309)(250.1169, 436.94)(229.09946, 4822.23)(230.10489, 1095.26)(264.1345, 954.92)(269.09058, 13354.331)(270.09372, 2597.725)","Frequency":"35","Mass":"246.1006","Compound Name":"N-Acetyl-D-tryptophan","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Harmalol","retention index":"3.2085829","quantified m/z":"","PubChem ID":"","KEGG ID":"C06537","Alignment Value":"","Annotations":"Harmalol [ C12 H12 N2 O, mfg=70.50, db=70.47, overall=70.49, CAS ID=525-57-5, KEGG ID=C06537, METLIN ID=3337 ]","CAS Number":"525-57-5","ChEBI ID":"","CompositeSpectrum":"(201.10269, 7960.732)(202.10648, 1802.8613)","Frequency":"9","Mass":"200.0953","Compound Name":"Harmalol","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Isovalerylalanine","retention index":"3.2196655","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"Isovalerylalanine [ C8 H15 N O3, mfg=81.76, db=81.76, overall=81.76, CAS ID=68219-63-6, HMP ID=HMDB00747, METLIN ID=5715 ]","CAS Number":"68219-63-6","ChEBI ID":"","CompositeSpectrum":"(347.21783, 1487.39)(364.244, 615.02)(174.11243, 19592.066)(175.11581, 2399.0608)(176.10669, 1051.7776)(196.096, 2692.93)(197.101, 901.5)(198.0956, 1020.71)","Frequency":"18","Mass":"173.1051","Compound Name":"Isovalerylalanine","HMP ID":"HMDB00747","Ionization mode":"+","LMP ID":""},{"Metabolite":"213.147@3.2117336","retention index":"3.2117336","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(214.15446, 6493.7236)(215.1587, 1232.6324)(216.1589, 592.73)(236.1374, 2259.78)","Frequency":"9","Mass":"213.147","Compound Name":"213.147@3.2117336","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"149.1201@3.3081117","retention index":"3.3081117","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(150.12738, 9306.829)(151.1305, 1557.5988)(152.1278, 854.95)","Frequency":"20","Mass":"149.1201","Compound Name":"149.1201@3.3081117","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"268.0808@3.109423","retention index":"3.109423","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(537.16864, 142416.16)(538.17145, 41388.9)(539.1737, 8385.854)(540.17596, 1580.1039)(559.1504, 46984.816)(560.1533, 14358.349)(561.1556, 3113.5435)(562.1644, 314.34)(269.08878, 193403.92)(270.09204, 25793.693)(271.09476, 7239.29)(272.0988, 1314.46)(291.06985, 63615.59)(292.07315, 8505.601)(293.0757, 1956.5044)","Frequency":"24","Mass":"268.0808","Compound Name":"268.0808@3.109423","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"859.6011@3.2491727","retention index":"3.2491727","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(860.6092, 2372.768)(861.6123, 1338.808)(862.6241, 828.21)(882.5905, 1226.8066)(883.5943, 913.45)","Frequency":"5","Mass":"859.6011","Compound Name":"859.6011@3.2491727","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"136.0386@3.2704568","retention index":"3.2704568","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(137.04588, 129457.86)(138.05338, 16585.645)(139.051, 2203.8)","Frequency":"8","Mass":"136.0386","Compound Name":"136.0386@3.2704568","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"205.0741@3.28677","retention index":"3.28677","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(206.08144, 22774.219)(207.08469, 3429.0637)(228.06427, 4140.5225)(229.06535, 1449.5549)","Frequency":"8","Mass":"205.0741","Compound Name":"205.0741@3.28677","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"130.0419@3.287095","retention index":"3.287095","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(131.04926, 16531.633)(132.05353, 1913.745)","Frequency":"9","Mass":"130.0419","Compound Name":"130.0419@3.287095","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"5,6-Dihydroxy-3-methyl-2-oxo-1,2,5,6-tetrahydroquinoline","retention index":"3.3248916","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=77.49, db=77.45, overall=77.47, KEGG ID=C06726, METLIN ID=66506 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(387.15833, 1437.1001)(409.1386, 651.28)(194.08179, 21014.824)(195.08652, 3056.8743)(176.0718, 5179.67)(216.06454, 1335.3567)","Frequency":"32","Mass":"193.0741","Compound Name":"5,6-Dihydroxy-3-methyl-2-oxo-1,2,5,6-tetrahydroquinoline","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"3-Indoleacetic Acid","retention index":"3.34169","quantified m/z":"","PubChem ID":"","KEGG ID":"C00954","Alignment Value":"","Annotations":"3-Indoleacetic Acid [ C10 H9 N O2, db=47.61, overall=23.81, CAS ID=87-51-4, KEGG ID=C00954, HMP ID=HMDB00197, METLIN ID=70 ]","CAS Number":"87-51-4","ChEBI ID":"","CompositeSpectrum":"(193.09712, 21398.162)(175.0889, 1031.67)","Frequency":"23","Mass":"192.0899","Compound Name":"3-Indoleacetic Acid","HMP ID":"HMDB00197","Ionization mode":"+","LMP ID":""},{"Metabolite":"190.0743@3.3350284","retention index":"3.3350284","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(191.08162, 10323.117)(192.08662, 1690.0332)","Frequency":"3","Mass":"190.0743","Compound Name":"190.0743@3.3350284","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Lys-Lys-OH","retention index":"3.347584","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"Lys-Lys-OH [ C17 H26 N4 O6, mfg=43.60, db=57.55, overall=50.57, METLIN ID=65269 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(400.2178, 3832.3267)(401.21863, 1268.2715)(402.2202, 743.82)","Frequency":"30","Mass":"399.2102","Compound Name":"Lys-Lys-OH","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"302.079@3.352954","retention index":"3.352954","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(303.08624, 4009.7935)(304.09006, 974.17816)","Frequency":"15","Mass":"302.079","Compound Name":"302.079@3.352954","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C4 H6 O2 S","retention index":"3.3720002","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C4 H6 O2 S, mfg=68.53, overall=68.53 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(119.01592, 4929.534)(120.0191, 1079.69)(121.0144, 751.67)(136.04274, 15160.477)(137.04633, 1771.6951)","Frequency":"14","Mass":"118.0089","Compound Name":"C4 H6 O2 S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"876.6575@3.4020755","retention index":"3.4020755","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(877.6643, 1987.3398)(878.6662, 806.6233)","Frequency":"3","Mass":"876.6575","Compound Name":"876.6575@3.4020755","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"157.0175@3.3723931","retention index":"3.3723931","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(158.02483, 6987.8223)(159.02658, 1037.7521)(160.02203, 779.8599)","Frequency":"11","Mass":"157.0175","Compound Name":"157.0175@3.3723931","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"256.1065@3.3946197","retention index":"3.3946197","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(257.11374, 4150.965)(258.11688, 1035.5475)(259.1167, 318.94)(279.0936, 2040.06)","Frequency":"6","Mass":"256.1065","Compound Name":"256.1065@3.3946197","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Psicofuranine","retention index":"3.396048","quantified m/z":"","PubChem ID":"","KEGG ID":"C05342","Alignment Value":"","Annotations":"Psicofuranine [ C11 H15 N5 O5, mfg=70.17, db=70.17, overall=70.17, CAS ID=1874-54-0, KEGG ID=C05342, METLIN ID=66308 ]","CAS Number":"1874-54-0","ChEBI ID":"","CompositeSpectrum":"(298.11536, 20874.072)(299.11285, 5359.2803)(300.11694, 950.6579)(280.1016, 1197.84)(320.09763, 1790.9268)(321.1092, 868.89)","Frequency":"34","Mass":"297.1077","Compound Name":"Psicofuranine","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"875.6538@3.4378154","retention index":"3.4378154","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(876.66113, 7618.9375)(877.6646, 4024.8013)(878.6668, 1435.5537)","Frequency":"9","Mass":"875.6538","Compound Name":"875.6538@3.4378154","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C14 H30 O8","retention index":"3.4349008","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C14 H30 O8, mfg=99.82, overall=99.82 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(327.20108, 26243.805)(328.2045, 4745.8677)(329.207, 1340.8925)(344.22784, 302186.5)(345.23105, 46912.266)(346.23312, 8516.677)(347.23547, 1191.0104)(348.2365, 691.2)(349.18414, 1598.5273)(350.18475, 1131.01)","Frequency":"35","Mass":"326.194","Compound Name":"C14 H30 O8","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C22 H31 N2 S","retention index":"3.4451733","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C22 H31 N2 S, mfg=84.47, overall=84.47 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(356.22778, 5893.4824)(357.23206, 1356.6307)(358.238, 572.555)(378.2134, 590.41)","Frequency":"35","Mass":"355.2206","Compound Name":"C22 H31 N2 S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C25 H51 N8 O6 S","retention index":"3.4679596","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C25 H51 N8 O6 S, mfg=93.20, overall=93.20 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(592.372, 12892.076)(593.3748, 4502.5044)(594.37585, 1864.225)(574.3637, 965.71)","Frequency":"25","Mass":"591.3648","Compound Name":"C25 H51 N8 O6 S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"329.9346@3.474349","retention index":"3.474349","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(330.9419, 1198.97)","Frequency":"2","Mass":"329.9346","Compound Name":"329.9346@3.474349","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"125.0144@3.4786885","retention index":"3.4786885","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(126.0217, 2554.7349)","Frequency":"2","Mass":"125.0144","Compound Name":"125.0144@3.4786885","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"167.0254@3.4794219","retention index":"3.4794219","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(357.0373, 1227.54)(168.03229, 2535.137)(190.01505, 2452.2222)","Frequency":"11","Mass":"167.0254","Compound Name":"167.0254@3.4794219","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"S-(Carboxymethyl)-L-cysteine","retention index":"3.4975598","quantified m/z":"","PubChem ID":"","KEGG ID":"C03727","Alignment Value":"","Annotations":"S-(Carboxymethyl)-L-cysteine [ C5 H9 N O4 S, mfg=80.55, db=80.55, overall=80.55, CAS ID=638-23-3, KEGG ID=C03727, METLIN ID=1525 ]","CAS Number":"638-23-3","ChEBI ID":"","CompositeSpectrum":"(359.0574, 1826.0634)(381.0393, 1634.9199)(180.03258, 20178.926)(181.03333, 2137.7615)(182.03333, 1857.9182)(183.0381, 618.13)(197.05795, 806.455)(202.01457, 3354.1523)(203.017, 690.495)","Frequency":"34","Mass":"179.0253","Compound Name":"S-(Carboxymethyl)-L-cysteine","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"221.0899@3.4986422","retention index":"3.4986422","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(465.1692, 2489.17)(466.1733, 958.63)(222.0976, 8152.851)(223.10277, 1466.73)(224.09766, 903.88245)(204.08687, 12332.007)(205.09149, 1470.48)(206.08615, 941.25)(239.1258, 1865.76)(244.07932, 7344.5044)(245.08609, 1009.18)(246.0834, 795.53)","Frequency":"11","Mass":"221.0899","Compound Name":"221.0899@3.4986422","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"185.0692@3.5","retention index":"3.5","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(186.0765, 5328.88)(187.0821, 986.78)(168.066, 2181.95)","Frequency":"1","Mass":"185.0692","Compound Name":"185.0692@3.5","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Psicofuranine + 3.517004","retention index":"3.517004","quantified m/z":"","PubChem ID":"","KEGG ID":"C05342","Alignment Value":"","Annotations":"Psicofuranine [ C11 H15 N5 O5, mfg=38.31, db=53.39, overall=45.85, CAS ID=1874-54-0, KEGG ID=C05342, METLIN ID=66308 ]","CAS Number":"1874-54-0","ChEBI ID":"","CompositeSpectrum":"(298.11472, 7333.698)(299.11365, 4251.11)(300.1242, 833.58)(315.1429, 793.69)(320.09897, 1312.0957)","Frequency":"32","Mass":"297.1077","Compound Name":"Psicofuranine + 3.517004","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"171.0905@3.5167413","retention index":"3.5167413","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(172.09746, 14662.913)(173.0977, 2368.6262)(174.0957, 823.735)","Frequency":"9","Mass":"171.0905","Compound Name":"171.0905@3.5167413","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"225.1005@3.519","retention index":"3.519","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(226.1056, 811.18)(208.0972, 10194.67)(209.0989, 1020.81)","Frequency":"1","Mass":"225.1005","Compound Name":"225.1005@3.519","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"268.0027@3.56644","retention index":"3.56644","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(269.00977, 2298.8062)(270.0103, 628.825)","Frequency":"5","Mass":"268.0027","Compound Name":"268.0027@3.56644","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"D-Alanine","retention index":"3.5739682","quantified m/z":"","PubChem ID":"","KEGG ID":"C00133","Alignment Value":"","Annotations":"D-Alanine [ C3 H7 N O2, mfg=87.29, db=87.29, overall=87.29, CAS ID=338-69-2, KEGG ID=C00133, HMP ID=HMDB01310, METLIN ID=58035 ]","CAS Number":"338-69-2","ChEBI ID":"","CompositeSpectrum":"(90.05495, 39522.695)(91.05778, 1998.0781)(72.04435, 4244.6577)","Frequency":"36","Mass":"89.0477","Compound Name":"D-Alanine","HMP ID":"HMDB01310","Ionization mode":"+","LMP ID":""},{"Metabolite":"D-Asparagine + 3.5735521","retention index":"3.5735521","quantified m/z":"","PubChem ID":"","KEGG ID":"C01905","Alignment Value":"","Annotations":"D-Asparagine [ C4 H8 N2 O3, mfg=99.33, db=99.33, overall=99.33, CAS ID=2058-58-4, KEGG ID=C01905, METLIN ID=65674 ]","CAS Number":"2058-58-4","ChEBI ID":"","CompositeSpectrum":"(265.1141, 9951.937)(266.118, 1751.3597)(267.1187, 964.2155)(287.0973, 1831.8379)(288.10056, 793.0633)(133.06073, 268786.7)(134.0642, 14648.418)(135.06511, 2719.2412)(136.07045, 456.99)(115.050064, 133527.2)(116.053696, 7393.523)(117.05843, 1064.8378)(155.04271, 46990.344)(156.04669, 2562.2415)(157.05223, 1104.14)","Frequency":"36","Mass":"132.0534","Compound Name":"D-Asparagine + 3.5735521","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"72.0325@3.5731711","retention index":"3.5731711","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(145.0749, 947.03)(73.039825, 5105.01)","Frequency":"22","Mass":"72.0325","Compound Name":"72.0325@3.5731711","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C19 H8 N4 O","retention index":"3.5725307","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C19 H8 N4 O, mfg=84.16, overall=84.16 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(309.07758, 3282.5334)(310.08057, 783.4067)(331.0596, 2244.1213)","Frequency":"21","Mass":"308.0703","Compound Name":"C19 H8 N4 O","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"300.1323@3.5859716","retention index":"3.5859716","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(301.13937, 2958.0)(302.1431, 849.11)","Frequency":"3","Mass":"300.1323","Compound Name":"300.1323@3.5859716","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Nalidixic acid","retention index":"3.6008804","quantified m/z":"","PubChem ID":"","KEGG ID":"C05079","Alignment Value":"","Annotations":"Nalidixic acid [ C12 H12 N2 O3, mfg=82.55, db=82.54, overall=82.55, CAS ID=389-08-2, KEGG ID=C05079, METLIN ID=1408 ]","CAS Number":"389-08-2","ChEBI ID":"","CompositeSpectrum":"(233.09232, 12266.863)(234.09622, 2244.21)(235.099, 1112.0166)(250.1153, 949.87)(255.0765, 2308.67)","Frequency":"20","Mass":"232.0849","Compound Name":"Nalidixic acid","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"387.3345@3.6803207","retention index":"3.6803207","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(388.34146, 6034.885)(389.34494, 1885.9349)","Frequency":"6","Mass":"387.3345","Compound Name":"387.3345@3.6803207","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"790.0641@3.6311338","retention index":"3.6311338","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(791.0716, 1159.9434)","Frequency":"3","Mass":"790.0641","Compound Name":"790.0641@3.6311338","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"L-Methionine","retention index":"3.6429126","quantified m/z":"","PubChem ID":"","KEGG ID":"C00073","Alignment Value":"","Annotations":"L-Methionine [ C5 H11 N O2 S, mfg=97.54, db=97.54, overall=97.54, CAS ID=63-68-3, KEGG ID=C00073, HMP ID=HMDB00696, METLIN ID=26 ]","CAS Number":"63-68-3","ChEBI ID":"","CompositeSpectrum":"(150.05829, 126545.28)(151.06143, 8186.317)(152.05771, 6797.056)(153.06596, 994.8667)(132.04778, 6897.1445)(167.085, 1555.59)(172.04047, 3165.456)","Frequency":"37","Mass":"149.0511","Compound Name":"L-Methionine","HMP ID":"HMDB00696","Ionization mode":"+","LMP ID":""},{"Metabolite":"Acetone cyanohydrin","retention index":"3.6427777","quantified m/z":"","PubChem ID":"","KEGG ID":"C02659","Alignment Value":"","Annotations":"Acetone cyanohydrin [ C4 H7 N O, mfg=85.01, db=85.00, overall=85.00, CAS ID=75-86-5, KEGG ID=C02659, METLIN ID=63623 ]","CAS Number":"75-86-5","ChEBI ID":"","CompositeSpectrum":"(86.05989, 42664.98)(87.059235, 2855.2354)(88.0576, 876.68)","Frequency":"37","Mass":"85.0526","Compound Name":"Acetone cyanohydrin","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Propanethial S-oxide","retention index":"3.6413476","quantified m/z":"","PubChem ID":"","KEGG ID":"C08389","Alignment Value":"","Annotations":"Propanethial S-oxide [ C3 H6 O S, mfg=47.34, db=47.31, overall=47.32, CAS ID=32157-29-2, KEGG ID=C08389, METLIN ID=66934 ]","CAS Number":"32157-29-2","ChEBI ID":"","CompositeSpectrum":"(215.08897, 1293.8201)(108.04756, 5177.66)(90.03708, 5004.5903)(91.0461, 716.89)","Frequency":"18","Mass":"107.0403","Compound Name":"Propanethial S-oxide","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C12 H25 N O7","retention index":"3.6487913","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C12 H25 N O7, mfg=97.10, overall=97.10 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(296.17044, 25118.43)(297.1738, 3782.2517)(298.17902, 1067.753)","Frequency":"35","Mass":"295.1632","Compound Name":"C12 H25 N O7","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C27 H52 N2 O S3","retention index":"3.6390095","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C27 H52 N2 O S3, mfg=92.92, overall=92.92 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(517.33057, 16764.6)(518.3342, 6114.5425)(519.33325, 3234.2888)(520.3318, 702.01)(499.3135, 1666.05)(500.3187, 398.57)","Frequency":"20","Mass":"516.3234","Compound Name":"C27 H52 N2 O S3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"521.2785@3.6302066","retention index":"3.6302066","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1043.563, 1362.5951)(1044.5658, 958.8867)(1045.5702, 738.44)(1065.547, 936.56006)(1066.5474, 845.53)(522.2857, 8176.192)(523.28937, 3097.363)(524.2898, 1875.1749)(544.268, 3388.467)(545.27264, 1700.8201)(546.27124, 976.44995)","Frequency":"13","Mass":"521.2785","Compound Name":"521.2785@3.6302066","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"4-Nitroaniline + 3.668444","retention index":"3.668444","quantified m/z":"","PubChem ID":"","KEGG ID":"C02126","Alignment Value":"","Annotations":"4-Nitroaniline [ C6 H6 N2 O2, mfg=96.16, db=96.16, overall=96.16, CAS ID=100-01-6, KEGG ID=C02126, METLIN ID=65716 ]","CAS Number":"100-01-6","ChEBI ID":"","CompositeSpectrum":"(277.09323, 10184.316)(278.09726, 2444.1118)(279.09644, 1142.195)(139.05023, 138985.77)(140.05307, 11326.08)(141.06299, 2868.545)(161.0324, 827.23254)","Frequency":"37","Mass":"138.0429","Compound Name":"4-Nitroaniline + 3.668444","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Phenylethylamine","retention index":"3.70951","quantified m/z":"","PubChem ID":"","KEGG ID":"C05332","Alignment Value":"","Annotations":"Phenylethylamine [ C8 H11 N, mfg=36.18, db=36.11, overall=36.15, CAS ID=64-04-0, KEGG ID=C05332, HMP ID=HMDB12275, METLIN ID=62906 ]","CAS Number":"64-04-0","ChEBI ID":"","CompositeSpectrum":"(122.09601, 25949.99)(123.09722, 2520.8677)(124.0854, 3243.28)","Frequency":"31","Mass":"121.0887","Compound Name":"Phenylethylamine","HMP ID":"HMDB12275","Ionization mode":"+","LMP ID":""},{"Metabolite":"482.8711@3.6905549","retention index":"3.6905549","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(483.87827, 10948.07)(484.8778, 1397.6051)","Frequency":"17","Mass":"482.8711","Compound Name":"482.8711@3.6905549","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"121.1301@3.7027206","retention index":"3.7027206","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(122.13761, 1277.3611)","Frequency":"9","Mass":"121.1301","Compound Name":"121.1301@3.7027206","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C21 H27 N2 S","retention index":"3.6960733","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C21 H27 N2 S, mfg=74.40, overall=74.40 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(340.19666, 5017.9644)(341.2008, 1209.2928)","Frequency":"29","Mass":"339.1894","Compound Name":"C21 H27 N2 S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"947.7112@3.6931572","retention index":"3.6931572","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(948.71844, 5003.7153)(949.72205, 2931.6416)(950.7239, 1427.8766)(951.72687, 333.94)","Frequency":"20","Mass":"947.7112","Compound Name":"947.7112@3.6931572","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C16 H46 N14 O S","retention index":"3.6946955","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C16 H46 N14 O S, mfg=93.93, overall=93.93 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(483.37646, 19624.729)(484.37878, 3997.3604)(485.37457, 725.55286)","Frequency":"18","Mass":"482.3691","Compound Name":"C16 H46 N14 O S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C14 H18 N O3 S","retention index":"3.706156","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C14 H18 N O3 S, mfg=70.05, overall=70.05 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(281.10672, 5327.439)(282.112, 1176.5632)(283.10995, 864.4888)(298.137, 693.01)","Frequency":"31","Mass":"280.0994","Compound Name":"C14 H18 N O3 S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C9 H11 N3 O4","retention index":"3.7330785","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C9 H11 N3 O4, mfg=95.98, overall=95.98 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(451.15717, 2361.1643)(452.16016, 1247.2651)(226.08247, 29787.098)(227.08557, 3901.8298)(228.08995, 1065.4026)(243.1093, 780.29)(248.06465, 2928.651)(249.0702, 1190.225)","Frequency":"37","Mass":"225.0751","Compound Name":"C9 H11 N3 O4","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"111.0432@3.7297492","retention index":"3.7297492","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(223.0949, 2870.22)(224.0936, 1127.89)(245.0749, 3195.46)(112.05056, 10278.66)(113.0614, 1508.76)","Frequency":"5","Mass":"111.0432","Compound Name":"111.0432@3.7297492","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"N2,N2-Dimethylguanosine","retention index":"3.7350883","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"N2,N2-Dimethylguanosine [ C12 H17 N5 O5, mfg=41.54, db=38.90, overall=40.22, CAS ID=2140-67-2, HMP ID=HMDB04824, METLIN ID=7086 ]","CAS Number":"2140-67-2","ChEBI ID":"","CompositeSpectrum":"(312.1307, 4584.4043)(313.1423, 1319.8604)(334.11362, 999.62634)","Frequency":"30","Mass":"311.1231","Compound Name":"N2,N2-Dimethylguanosine","HMP ID":"HMDB04824","Ionization mode":"+","LMP ID":""},{"Metabolite":"C14 H24 N2 O S2","retention index":"3.7439437","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C14 H24 N2 O S2, mfg=86.21, overall=86.21 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(301.13937, 5517.6426)(302.14307, 1187.5684)(303.1423, 699.18)(323.1237, 675.0)","Frequency":"27","Mass":"300.132","Compound Name":"C14 H24 N2 O S2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C15 H44 N14 O S","retention index":"3.7505488","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C15 H44 N14 O S, mfg=93.84, overall=93.84 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(469.36063, 19100.994)(470.3619, 4115.455)(471.3595, 708.595)","Frequency":"29","Mass":"468.3533","Compound Name":"C15 H44 N14 O S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"468.8553@3.7504113","retention index":"3.7504113","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(469.86255, 10368.006)(470.86282, 1205.0948)","Frequency":"28","Mass":"468.8553","Compound Name":"468.8553@3.7504113","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"919.68@3.7507517","retention index":"3.7507517","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(920.6873, 5982.366)(921.69086, 3239.1858)(922.6934, 1456.6381)(923.6972, 591.8467)","Frequency":"29","Mass":"919.68","Compound Name":"919.68@3.7507517","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"272.079@3.741","retention index":"3.741","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(273.0863, 2575.82)","Frequency":"1","Mass":"272.079","Compound Name":"272.079@3.741","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C13 H10 N6","retention index":"3.7529218","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C13 H10 N6, mfg=80.50, overall=80.50 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(251.10304, 17134.543)(252.11104, 2971.0479)(253.1107, 1138.1083)(233.09132, 2208.17)(234.08607, 681.86334)(268.1276, 606.38)(273.08618, 2450.2454)(274.0906, 940.3166)","Frequency":"29","Mass":"250.0955","Compound Name":"C13 H10 N6","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"420.2637@3.765","retention index":"3.765","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(421.2699, 1086.47)(443.2533, 2561.45)(444.2599, 693.74)","Frequency":"1","Mass":"420.2637","Compound Name":"420.2637@3.765","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"437.29@3.776303","retention index":"3.776303","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(438.29745, 3651.9485)(439.29944, 1148.1095)(460.2779, 1371.55)","Frequency":"22","Mass":"437.29","Compound Name":"437.29@3.776303","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"754.0359@3.7941723","retention index":"3.7941723","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(755.0432, 1558.4268)","Frequency":"3","Mass":"754.0359","Compound Name":"754.0359@3.7941723","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"5-Methylcytidine","retention index":"3.7899442","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"5-Methylcytidine [ C10 H15 N3 O5, mfg=94.17, db=94.17, overall=94.17, CAS ID=2140-61-6, HMP ID=HMDB00982, METLIN ID=5919 ]","CAS Number":"2140-61-6","ChEBI ID":"","CompositeSpectrum":"(515.20953, 2066.8557)(516.2133, 2872.98)(258.10858, 28722.49)(259.1127, 3696.6792)(260.11667, 1136.5052)(280.09186, 2111.6194)(281.08917, 832.0814)","Frequency":"37","Mass":"257.1014","Compound Name":"5-Methylcytidine","HMP ID":"HMDB00982","Ionization mode":"+","LMP ID":""},{"Metabolite":"Methylenediurea","retention index":"3.78813","quantified m/z":"","PubChem ID":"","KEGG ID":"C06381","Alignment Value":"","Annotations":"Methylenediurea [ C3 H8 N4 O2, mfg=98.19, db=97.27, overall=97.73, KEGG ID=C06381, METLIN ID=66388 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(265.13696, 2004.0151)(266.1381, 1053.91)(282.1654, 916.97)(287.11893, 6492.047)(288.1225, 1346.9806)(289.12372, 691.91504)(133.07188, 74555.05)(134.07494, 3381.4158)(135.07307, 1054.245)(155.054, 176659.75)(156.05792, 7810.308)(157.0546, 1804.9125)","Frequency":"36","Mass":"132.0647","Compound Name":"Methylenediurea","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Urea + 3.788126","retention index":"3.788126","quantified m/z":"","PubChem ID":"","KEGG ID":"C00086","Alignment Value":"","Annotations":"Urea [ C H4 N2 O, db=83.18, overall=83.18, CAS ID=57-13-6, KEGG ID=C00086, HMP ID=HMDB00294, METLIN ID=6 ]","CAS Number":"57-13-6","ChEBI ID":"","CompositeSpectrum":"(61.03961, 21480.049)(62.04255, 947.33746)","Frequency":"35","Mass":"60.0323","Compound Name":"Urea + 3.788126","HMP ID":"HMDB00294","Ionization mode":"+","LMP ID":""},{"Metabolite":"Cytosine","retention index":"3.7902985","quantified m/z":"","PubChem ID":"","KEGG ID":"C00380","Alignment Value":"","Annotations":"Cytosine [ C4 H5 N3 O, mfg=71.96, db=71.95, overall=71.95, CAS ID=71-30-7, KEGG ID=C00380, HMP ID=HMDB00630, METLIN ID=283 ]","CAS Number":"71-30-7","ChEBI ID":"","CompositeSpectrum":"(112.05063, 27615.49)(113.058205, 2517.3518)","Frequency":"34","Mass":"111.0433","Compound Name":"Cytosine","HMP ID":"HMDB00630","Ionization mode":"+","LMP ID":""},{"Metabolite":"N-(Aminomethyl)urea","retention index":"3.787943","quantified m/z":"","PubChem ID":"","KEGG ID":"C06383","Alignment Value":"","Annotations":"N-(Aminomethyl)urea [ C2 H7 N3 O, db=83.50, overall=41.75, KEGG ID=C06383, METLIN ID=66390 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(196.1552, 1237.06)(90.06613, 14821.831)(91.06749, 1011.4728)","Frequency":"32","Mass":"89.0589","Compound Name":"N-(Aminomethyl)urea","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"438.215@3.809642","retention index":"3.809642","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(439.22232, 1861.3586)(440.2257, 612.31)","Frequency":"7","Mass":"438.215","Compound Name":"438.215@3.809642","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Ramipril","retention index":"3.809555","quantified m/z":"","PubChem ID":"","KEGG ID":"C07232","Alignment Value":"","Annotations":"Ramipril [ C23 H32 N2 O5, mfg=41.02, db=58.60, overall=49.81, CAS ID=87333-19-5, KEGG ID=C07232, METLIN ID=2243 ]","CAS Number":"87333-19-5","ChEBI ID":"","CompositeSpectrum":"(434.26666, 3437.348)(435.27075, 1308.8583)","Frequency":"19","Mass":"433.2593","Compound Name":"Ramipril","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"266.0016@3.8045778","retention index":"3.8045778","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(267.00876, 2495.6472)(268.013, 913.5)","Frequency":"12","Mass":"266.0016","Compound Name":"266.0016@3.8045778","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"624.1164@3.806604","retention index":"3.806604","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS 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ID":"","CompositeSpectrum":"(186.22153, 74118.96)(187.22508, 10437.905)(188.22845, 876.4138)","Frequency":"37","Mass":"185.2142","Compound Name":"C12 H27 N","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Sphingosine","retention index":"4.1568027","quantified m/z":"","PubChem ID":"","KEGG ID":"C00319","Alignment Value":"","Annotations":"Sphingosine [ C18 H37 N O2, mfg=69.36, db=69.28, overall=69.32, CAS ID=123-78-4, Lipid ID=LMSP01010001, KEGG ID=C00319, HMP ID=HMDB00252, METLIN ID=392 ]","CAS Number":"123-78-4","ChEBI ID":"","CompositeSpectrum":"(300.28925, 3242.5647)(301.29272, 1014.84985)(282.2786, 685.36)(322.2713, 617.09)","Frequency":"13","Mass":"299.2819","Compound Name":"Sphingosine","HMP ID":"HMDB00252","Ionization mode":"+","LMP ID":"LMSP01010001"},{"Metabolite":"C20 H43 N","retention index":"4.1785235","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C20 H43 N, mfg=88.37, overall=88.37 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(298.34628, 18435.184)(299.34967, 4421.0024)(300.3533, 1732.6566)","Frequency":"28","Mass":"297.3391","Compound Name":"C20 H43 N","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C3 H10 N3 O6","retention index":"4.180891","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C3 H10 N3 O6, mfg=61.32, overall=61.32 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(185.0647, 8234.27)(186.06445, 1191.2849)(202.0876, 929.95)","Frequency":"26","Mass":"184.0572","Compound Name":"C3 H10 N3 O6","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C22 H45 N O3 + 4.1897645","retention index":"4.1897645","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C22 H45 N O3, mfg=79.08, overall=79.08 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(372.34662, 16081.595)(373.35025, 4709.128)(354.3357, 923.08)","Frequency":"28","Mass":"371.3395","Compound Name":"C22 H45 N O3 + 4.1897645","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"5-O-?-D-Mycaminosyltylactone","retention index":"4.1915216","quantified m/z":"","PubChem ID":"","KEGG ID":"C12001","Alignment Value":"","Annotations":"5-O-?-D-Mycaminosyltylactone [ C31 H53 N O8, mfg=89.53, db=89.46, overall=89.50, CAS ID=, KEGG ID=C12001, METLIN ID=63716 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(568.3846, 4718.405)(569.38763, 1987.144)(570.3906, 702.9525)","Frequency":"37","Mass":"567.3769","Compound Name":"5-O-?-D-Mycaminosyltylactone","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Istamycin C1","retention index":"4.1909657","quantified m/z":"","PubChem ID":"","KEGG ID":"C17996","Alignment Value":"","Annotations":"Istamycin C1 [ C19 H37 N5 O6, mfg=92.42, db=92.40, overall=92.41, KEGG ID=C17996, METLIN ID=71992 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(432.27988, 54556.82)(433.2835, 11943.421)(434.28638, 2619.1785)(435.29074, 915.85565)","Frequency":"36","Mass":"431.2726","Compound Name":"Istamycin C1","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C20 H35 N O5","retention index":"4.1941385","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C20 H35 N O5, mfg=98.12, overall=98.12 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(370.25867, 80978.16)(371.26175, 18084.902)(372.26132, 3713.717)(373.26556, 553.4457)","Frequency":"37","Mass":"369.2513","Compound Name":"C20 H35 N O5","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"621.4961@4.1946783","retention index":"4.1946783","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(622.50305, 2292.158)(623.5062, 1119.36)(624.4915, 717.35)(644.4851, 873.3)","Frequency":"22","Mass":"621.4961","Compound Name":"621.4961@4.1946783","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C25 H50 N2 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mfg=82.87, overall=82.87 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(316.3205, 9673.736)(317.3239, 2351.614)","Frequency":"22","Mass":"315.3133","Compound Name":"C19 H41 N O2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"287.2251@4.2694664","retention index":"4.2694664","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(288.23206, 4711.6797)(289.23413, 1535.4366)","Frequency":"4","Mass":"287.2251","Compound Name":"287.2251@4.2694664","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"341.3649@4.265","retention index":"4.265","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(342.3722, 3169.45)(343.375, 1174.94)","Frequency":"1","Mass":"341.3649","Compound Name":"341.3649@4.265","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"343.3448@4.2731676","retention 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ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"2S-amino-tridecanoic acid","retention index":"4.27988","quantified m/z":"","PubChem ID":"","KEGG ID":"C13795","Alignment Value":"","Annotations":"2S-amino-tridecanoic acid [ C13 H27 N O2, mfg=83.90, db=83.87, overall=83.89, KEGG ID=C13795, METLIN ID=35920 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(230.21144, 8743.763)(231.21442, 1592.0964)(212.2006, 5410.1367)(213.20312, 1100.4309)","Frequency":"34","Mass":"229.204","Compound Name":"2S-amino-tridecanoic acid","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"227.2611@4.2850976","retention index":"4.2850976","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(228.2683, 10382.025)(229.27179, 2174.9033)","Frequency":"22","Mass":"227.2611","Compound Name":"227.2611@4.2850976","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C20 H43 N O2","retention index":"4.2941093","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C20 H43 N O2, mfg=47.47, overall=47.47 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(330.33618, 12379.632)(331.33948, 2833.236)(332.33087, 7304.205)(312.3263, 706.58)","Frequency":"37","Mass":"329.3291","Compound Name":"C20 H43 N O2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C14 H29 N O2","retention index":"4.2764974","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C14 H29 N O2, mfg=79.72, overall=79.72 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(244.2268, 9424.297)(245.2297, 1852.7823)(246.22314, 608.725)(226.21623, 8103.3853)(227.21907, 1805.9468)","Frequency":"35","Mass":"243.2197","Compound Name":"C14 H29 N O2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Pumiliotoxin A","retention index":"4.295532","quantified m/z":"","PubChem ID":"","KEGG ID":"C20033","Alignment Value":"","Annotations":"Pumiliotoxin A [ C19 H33 N O2, mfg=73.56, db=73.45, overall=73.51, CAS ID=67054-00-6, KEGG ID=C20033, METLIN ID=73518 ]","CAS Number":"67054-00-6","ChEBI ID":"","CompositeSpectrum":"(308.259, 4308.5083)(309.26132, 1261.0089)","Frequency":"28","Mass":"307.2512","Compound Name":"Pumiliotoxin A","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"171.1982@4.358289","retention index":"4.358289","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(172.2057, 4189.9893)(173.20929, 854.48376)","Frequency":"13","Mass":"171.1982","Compound Name":"171.1982@4.358289","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"495.2616@4.292","retention index":"4.292","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(496.2689, 1703.64)(497.2721, 564.17)","Frequency":"1","Mass":"495.2616","Compound Name":"495.2616@4.292","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"415.3653@4.2942324","retention index":"4.2942324","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(416.37238, 16922.78)(417.3754, 4635.815)(418.377, 1842.96)","Frequency":"2","Mass":"415.3653","Compound Name":"415.3653@4.2942324","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"283.3237@4.3038855","retention index":"4.3038855","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(284.33087, 26594.744)(285.33408, 6038.528)(286.33563, 2102.4065)","Frequency":"12","Mass":"283.3237","Compound Name":"283.3237@4.3038855","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"598.5269@4.305395","retention index":"4.305395","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(599.5343, 1648.275)(600.5359, 886.58496)","Frequency":"2","Mass":"598.5269","Compound Name":"598.5269@4.305395","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C22 H39 N S2","retention index":"4.306388","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C22 H39 N S2, mfg=87.06, overall=87.06 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(382.2585, 5762.1006)(383.26245, 1548.4652)(384.26505, 834.5929)(399.2849, 684.62)","Frequency":"32","Mass":"381.2511","Compound Name":"C22 H39 N S2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"470.1758@4.312896","retention index":"4.312896","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(471.18298, 4819.786)(472.1864, 1469.749)","Frequency":"13","Mass":"470.1758","Compound Name":"470.1758@4.312896","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"541.434@4.297092","retention index":"4.297092","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(542.4411, 74208.87)(543.4439, 26361.193)(544.4475, 15753.68)(545.4509, 2301.32)","Frequency":"3","Mass":"541.434","Compound Name":"541.434@4.297092","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C39 H67 N2 O6 S2","retention index":"4.3124404","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C39 H67 N2 O6 S2, mfg=92.21, overall=92.21 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(724.4504, 8509.011)(725.4535, 3715.66)(726.45465, 1919.7025)(727.4547, 968.45)","Frequency":"29","Mass":"723.4436","Compound Name":"C39 H67 N2 O6 S2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"397.2821@4.3055577","retention index":"4.3055577","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(398.28952, 2584.6106)(399.29025, 986.0032)(400.28796, 924.455)(415.3207, 1065.29)","Frequency":"17","Mass":"397.2821","Compound Name":"397.2821@4.3055577","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"1051.7584@4.316585","retention index":"4.316585","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1052.7656, 4146.295)(1053.7693, 2630.09)(1054.7716, 1302.9634)(1055.7751, 839.115)","Frequency":"27","Mass":"1051.7584","Compound Name":"1051.7584@4.316585","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C15 H3 O20 S","retention index":"4.310155","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C15 H3 O20 S, mfg=79.11, overall=79.11 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(535.90173, 32031.047)(536.90393, 3287.417)(537.8915, 831.32)","Frequency":"25","Mass":"534.8946","Compound Name":"C15 H3 O20 S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C16 H44 N19 O2","retention index":"4.310916","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C16 H44 N19 O2, mfg=97.52, overall=97.52 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(535.4002, 54169.387)(536.403, 12447.491)(537.4024, 1225.1016)(552.4241, 894.45)","Frequency":"24","Mass":"534.3931","Compound Name":"C16 H44 N19 O2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C26 H20 N5 O3","retention index":"4.3093863","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C26 H20 N5 O3, mfg=78.66, overall=78.66 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(451.16406, 3854.8796)(452.16614, 1278.8131)(468.19046, 1608.9546)(469.1957, 818.26)(473.14572, 1239.5079)","Frequency":"30","Mass":"450.1566","Compound Name":"C26 H20 N5 O3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"133.0253@4.311915","retention index":"4.311915","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(134.03242, 3141.1565)","Frequency":"3","Mass":"133.0253","Compound Name":"133.0253@4.311915","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C13 H18 N6 O5","retention index":"4.308866","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C13 H18 N6 O5, mfg=92.70, overall=92.70 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(339.141, 48475.07)(340.14398, 8381.655)(341.15088, 2669.7407)(342.1543, 648.25)(361.1228, 1276.45)","Frequency":"35","Mass":"338.1336","Compound Name":"C13 H18 N6 O5","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"498.1879@4.31193","retention index":"4.31193","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(499.1954, 5705.1265)(500.19904, 1503.7762)","Frequency":"24","Mass":"498.1879","Compound Name":"498.1879@4.31193","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Cytosine + 4.314314","retention index":"4.314314","quantified m/z":"","PubChem ID":"","KEGG ID":"C00380","Alignment Value":"","Annotations":"Cytosine [ C4 H5 N3 O, mfg=97.95, db=97.95, overall=97.95, CAS ID=71-30-7, KEGG ID=C00380, HMP ID=HMDB00630, METLIN ID=283 ]","CAS Number":"71-30-7","ChEBI ID":"","CompositeSpectrum":"(223.0942, 12430.339)(224.09886, 2124.9944)(240.1191, 700.48)(112.050545, 372519.12)(113.05413, 19272.135)(114.06438, 2204.895)(134.03223, 3690.378)","Frequency":"37","Mass":"111.0432","Compound Name":"Cytosine + 4.314314","HMP ID":"HMDB00630","Ionization mode":"+","LMP ID":""},{"Metabolite":"Deoxycytidine","retention index":"4.3147187","quantified m/z":"","PubChem ID":"","KEGG ID":"C00881","Alignment Value":"","Annotations":"Deoxycytidine [ C9 H13 N3 O4, mfg=99.62, db=99.40, overall=99.51, CAS ID=951-77-9, KEGG ID=C00881, HMP ID=HMDB00014, METLIN ID=3367 ]","CAS Number":"951-77-9","ChEBI ID":"","CompositeSpectrum":"(455.1881, 132014.53)(456.1912, 29122.363)(457.19342, 5195.2603)(458.19568, 1080.8868)(477.1699, 1261.3984)(228.09805, 83982.79)(229.10123, 9809.879)(230.10417, 1570.0137)(245.12485, 888.72)(250.07971, 19013.25)(251.08351, 2240.3977)(252.08676, 622.85)","Frequency":"37","Mass":"227.0905","Compound Name":"Deoxycytidine","HMP ID":"HMDB00014","Ionization mode":"+","LMP ID":""},{"Metabolite":"C17 H11 N4","retention index":"4.3116426","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C17 H11 N4, mfg=73.84, overall=73.84 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(272.1053, 3514.355)(273.11133, 869.3641)(294.08716, 780.01)","Frequency":"23","Mass":"271.0978","Compound Name":"C17 H11 N4","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"291.2207@4.306","retention index":"4.306","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(292.2271, 1033.3)(274.2178, 3363.13)(275.2207, 894.32)","Frequency":"1","Mass":"291.2207","Compound Name":"291.2207@4.306","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C17 H21 N2 S","retention index":"4.3167434","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C17 H21 N2 S, mfg=91.40, overall=91.40 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(286.15082, 16902.193)(287.1541, 3197.0242)(288.1536, 950.7949)","Frequency":"37","Mass":"285.1436","Compound Name":"C17 H21 N2 S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C19 H41 N O2 + 4.316306","retention index":"4.316306","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C19 H41 N O2, mfg=96.27, overall=96.27 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(316.32074, 15881.375)(317.324, 3546.43)(318.32547, 919.7937)","Frequency":"36","Mass":"315.3134","Compound Name":"C19 H41 N O2 + 4.316306","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Erythrohydrobupropion","retention index":"4.3161874","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"Erythrohydrobupropion [ C13 H20 Cl N O, mfg=82.83, db=82.69, overall=82.76, HMP ID=HMDB12227, METLIN ID=62874 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(242.13097, 4861.6655)(243.13434, 1227.375)(244.12773, 1994.3773)","Frequency":"24","Mass":"241.1238","Compound Name":"Erythrohydrobupropion","HMP ID":"HMDB12227","Ionization mode":"+","LMP ID":""},{"Metabolite":"C15 H33 N O","retention index":"4.3172283","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C15 H33 N O, mfg=84.12, overall=84.12 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(244.26318, 8307.587)(245.2666, 1673.5061)","Frequency":"32","Mass":"243.2558","Compound Name":"C15 H33 N O","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C21 H35 N O4","retention index":"4.318095","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C21 H35 N O4, mfg=96.47, overall=96.47 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(731.5211, 935.92)(366.2634, 20724.172)(367.26675, 5337.2666)(368.27094, 1322.2815)","Frequency":"33","Mass":"365.2561","Compound Name":"C21 H35 N O4","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Taurohyocholic acid + 4.3186736","retention index":"4.3186736","quantified m/z":"","PubChem ID":"","KEGG ID":"C15516","Alignment Value":"","Annotations":"Taurohyocholic acid [ C26 H45 N O7 S, mfg=92.64, db=91.95, overall=92.30, Lipid ID=LMST05040010, KEGG ID=C15516, METLIN ID=57996 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1031.5898, 25669.084)(1032.5928, 15620.742)(1033.594, 8134.5737)(1034.5946, 3369.2422)(1035.594, 1323.5767)(1053.5721, 13145.003)(1054.5752, 8036.1206)(1055.576, 4132.0234)(1056.5765, 1648.5898)(1057.5736, 1018.05)(516.29895, 48027.953)(517.303, 14858.049)(518.3042, 6293.4995)(519.3041, 2400.0916)(498.28793, 12455.925)(499.29822, 8336.978)(500.2936, 2368.37)(501.2956, 1211.2)(533.3255, 21155.4)(534.3291, 9113.056)(535.3321, 4348.2686)(536.3332, 2822.24)(538.2807, 16204.086)(539.28394, 5406.4907)(540.28345, 2708.0022)(541.286, 723.6967)","Frequency":"19","Mass":"515.2916","Compound Name":"Taurohyocholic acid + 4.3186736","HMP ID":"","Ionization mode":"+","LMP ID":"LMST05040010"},{"Metabolite":"Palmitic Acid methyl ester","retention index":"4.325129","quantified m/z":"","PubChem ID":"","KEGG ID":"C16995","Alignment Value":"","Annotations":"Palmitic Acid methyl ester [ C17 H34 O2, mfg=47.34, db=95.93, overall=71.64, CAS ID=112-39-0, KEGG ID=C16995, METLIN ID=44858 ]","CAS Number":"112-39-0","ChEBI ID":"","CompositeSpectrum":"(288.28943, 16903.34)(289.29257, 3619.9526)(290.2947, 909.8)","Frequency":"21","Mass":"287.2822","Compound Name":"Palmitic Acid methyl ester","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"N-(3-hydroxy-7Z-tetradecenoyl)-homoserine lactone","retention index":"4.3255677","quantified m/z":"","PubChem ID":"","KEGG ID":"C11845","Alignment Value":"","Annotations":"N-(3-hydroxy-7Z-tetradecenoyl)-homoserine lactone [ C18 H31 N O4, mfg=97.11, db=97.10, overall=97.11, KEGG ID=C11845, METLIN ID=36737 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(326.23224, 26545.518)(327.23563, 6165.817)(328.23743, 1264.3419)","Frequency":"37","Mass":"325.2248","Compound Name":"N-(3-hydroxy-7Z-tetradecenoyl)-homoserine lactone","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"441.3436@4.3269167","retention index":"4.3269167","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(442.35074, 2668.7703)(443.3547, 1015.6084)","Frequency":"6","Mass":"441.3436","Compound Name":"441.3436@4.3269167","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"287.2456@4.328615","retention index":"4.328615","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(288.2528, 7023.542)(289.25543, 1501.5831)","Frequency":"10","Mass":"287.2456","Compound Name":"287.2456@4.328615","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"664.1396@4.322","retention index":"4.322","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(665.1469, 1271.54)","Frequency":"1","Mass":"664.1396","Compound Name":"664.1396@4.322","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"358.224@4.33","retention index":"4.33","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(359.2313, 3796.15)(360.2307, 1896.51)","Frequency":"1","Mass":"358.224","Compound Name":"358.224@4.33","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C9 H18 N2 O3","retention index":"4.341095","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C9 H18 N2 O3, mfg=94.20, overall=94.20 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(203.13878, 39327.574)(204.1429, 4934.579)(205.14006, 1257.6338)","Frequency":"36","Mass":"202.1315","Compound Name":"C9 H18 N2 O3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C23 H39 N O5","retention index":"4.3428116","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C23 H39 N O5, mfg=95.42, overall=95.42 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(410.28934, 17727.969)(411.29315, 4851.2036)(412.29462, 1346.3628)","Frequency":"37","Mass":"409.2821","Compound Name":"C23 H39 N O5","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C17 H37 N","retention index":"4.34416","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C17 H37 N, mfg=82.24, overall=82.24 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(256.2997, 8262.941)(257.30313, 1952.5706)","Frequency":"37","Mass":"255.2923","Compound Name":"C17 H37 N","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Fortimicin FU-10","retention index":"4.3575306","quantified m/z":"","PubChem ID":"","KEGG ID":"C17971","Alignment Value":"","Annotations":"Fortimicin FU-10 [ C12 H24 N2 O9, mfg=74.59, db=74.58, overall=74.59, KEGG ID=C17971, METLIN ID=71967 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(341.15643, 10560.813)(342.16006, 2191.9917)(343.1565, 1175.03)(363.1384, 1408.68)","Frequency":"36","Mass":"340.1494","Compound Name":"Fortimicin FU-10","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"455.2291@4.3552675","retention 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3213.9922)(371.25897, 1286.3931)(372.2656, 532.97)","Frequency":"14","Mass":"369.2512","Compound Name":"369.2512@4.3816123","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"311.2097@4.422255","retention index":"4.422255","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(312.217, 2615.3691)(313.22025, 894.041)(314.217, 943.94)","Frequency":"12","Mass":"311.2097","Compound Name":"311.2097@4.422255","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"509.3716@4.38295","retention index":"4.38295","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(510.3785, 1416.1599)(511.37958, 652.315)","Frequency":"2","Mass":"509.3716","Compound Name":"509.3716@4.38295","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate","retention index":"4.381767","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate [ C17 H26 O5, mfg=47.48, db=75.19, overall=61.34, METLIN ID=35518 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(328.21164, 5074.8633)(329.2139, 1304.8413)","Frequency":"22","Mass":"327.2044","Compound Name":"methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C11 H15 Cl N3 S2","retention index":"4.3814483","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C11 H15 Cl N3 S2, mfg=90.16, overall=90.16 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(289.04675, 19579.316)(290.04922, 2208.108)(291.0448, 9269.833)(292.04745, 1151.9653)","Frequency":"37","Mass":"288.0395","Compound Name":"C11 H15 Cl N3 S2","HMP 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ID":"","CompositeSpectrum":"(327.31128, 2515.1443)(328.31824, 569.7826)","Frequency":"19","Mass":"326.3041","Compound Name":"C18 H38 N4 O","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Sphingosine + 4.3871903","retention index":"4.3871903","quantified m/z":"","PubChem ID":"","KEGG ID":"C00319","Alignment Value":"","Annotations":"Sphingosine [ C18 H37 N O2, mfg=76.34, db=76.24, overall=76.29, CAS ID=123-78-4, Lipid ID=LMSP01010001, KEGG ID=C00319, HMP ID=HMDB00252, METLIN ID=392 ]","CAS Number":"123-78-4","ChEBI ID":"","CompositeSpectrum":"(300.28915, 5326.411)(301.2925, 1445.4354)(282.27832, 1754.8531)(283.2776, 941.02)","Frequency":"24","Mass":"299.2819","Compound Name":"Sphingosine + 4.3871903","HMP ID":"HMDB00252","Ionization mode":"+","LMP ID":"LMSP01010001"},{"Metabolite":"C28 H20 N","retention index":"4.3870883","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C28 H20 N, mfg=80.23, overall=80.23 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(371.16663, 5053.2812)(372.17014, 1288.4216)(393.14914, 853.76337)","Frequency":"29","Mass":"370.1593","Compound Name":"C28 H20 N","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"139.0741@4.3666797","retention index":"4.3666797","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(140.0814, 12859.934)(141.08687, 1248.7667)","Frequency":"6","Mass":"139.0741","Compound Name":"139.0741@4.3666797","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C15 H33 N","retention index":"4.397717","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C15 H33 N, mfg=87.01, overall=87.01 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(228.26828, 55205.44)(229.27171, 9507.883)","Frequency":"36","Mass":"227.261","Compound Name":"C15 H33 N","HMP ID":"","Ionization mode":"+","LMP 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3934.214)(402.3864, 4523.1797)(403.3906, 1076.12)","Frequency":"15","Mass":"399.3704","Compound Name":"399.3704@4.3972583","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"397.3549@4.4021354","retention index":"4.4021354","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(398.3622, 5094.3296)(399.365, 2121.0)","Frequency":"12","Mass":"397.3549","Compound Name":"397.3549@4.4021354","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Curacin A","retention index":"4.417174","quantified m/z":"","PubChem ID":"","KEGG ID":"C11689","Alignment Value":"","Annotations":"Curacin A [ C23 H35 N O S, mfg=72.15, db=72.09, overall=72.12, CAS ID=155233-30-0, KEGG ID=C11689, METLIN ID=69157 ]","CAS Number":"155233-30-0","ChEBI ID":"","CompositeSpectrum":"(374.25342, 6116.8916)(375.257, 1612.0775)(376.2576, 812.978)","Frequency":"35","Mass":"373.2461","Compound Name":"Curacin A","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"385.3546@4.413698","retention index":"4.413698","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(386.36157, 9184.665)(387.3655, 3800.23)(388.3584, 1074.7)","Frequency":"2","Mass":"385.3546","Compound Name":"385.3546@4.413698","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"159.1619@4.414424","retention index":"4.414424","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(160.16919, 4449.6904)(161.16847, 893.04926)(142.1582, 1455.26)","Frequency":"16","Mass":"159.1619","Compound Name":"159.1619@4.414424","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"413.3136@4.4189587","retention index":"4.4189587","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(414.32098, 10537.269)(415.32422, 2909.4663)(416.32675, 853.4553)(436.30655, 728.96497)","Frequency":"31","Mass":"413.3136","Compound Name":"413.3136@4.4189587","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C3 H5 N3 O","retention index":"4.424718","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C3 H5 N3 O, mfg=47.59, overall=47.59 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(199.0917, 684.4)(216.1234, 1042.82)(100.05048, 5544.0835)(122.0318, 977.3167)","Frequency":"26","Mass":"99.0432","Compound Name":"C3 H5 N3 O","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"570.4218@4.4226027","retention index":"4.4226027","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(571.4291, 97495.766)(572.4322, 23670.453)(573.43567, 2148.1692)","Frequency":"10","Mass":"570.4218","Compound 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m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(372.34668, 34068.906)(373.35034, 9596.814)(374.3528, 2585.3215)(375.3559, 1345.31)","Frequency":"10","Mass":"371.3393","Compound Name":"371.3393@4.438662","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"324.3132@4.438692","retention index":"4.438692","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(325.32037, 3469.205)(326.3291, 1658.85)","Frequency":"2","Mass":"324.3132","Compound Name":"324.3132@4.438692","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"409.2833@4.4496427","retention index":"4.4496427","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(410.28973, 2222.6743)(411.29428, 849.85144)(412.3006, 517.12)","Frequency":"9","Mass":"409.2833","Compound 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mfg=87.31, db=87.30, overall=87.31, CAS ID=533-48-2, KEGG ID=C01909, HMP ID=HMDB03581, METLIN ID=3351 ]","CAS Number":"533-48-2","ChEBI ID":"","CompositeSpectrum":"(215.13905, 69776.72)(216.1418, 8342.149)(197.12756, 942.02)(237.1227, 1268.14)","Frequency":"28","Mass":"214.1319","Compound Name":"d-Dethiobiotin + 4.5324354","HMP ID":"HMDB03581","Ionization mode":"+","LMP ID":""},{"Metabolite":"411.3344@4.5301666","retention index":"4.5301666","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(412.3412, 2447.755)(413.34564, 938.785)","Frequency":"2","Mass":"411.3344","Compound Name":"411.3344@4.5301666","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"265.1292@4.534","retention index":"4.534","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(266.1366, 4399.21)(267.141, 1352.55)(288.1175, 710.73)","Frequency":"1","Mass":"265.1292","Compound Name":"265.1292@4.534","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C10 H20 N2 O3","retention index":"4.5410357","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C10 H20 N2 O3, mfg=96.70, overall=96.70 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(217.15482, 61414.45)(218.15816, 8173.6807)(219.16391, 1895.5043)","Frequency":"33","Mass":"216.1475","Compound Name":"C10 H20 N2 O3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"373.3188@4.5463705","retention index":"4.5463705","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(374.32623, 16868.273)(375.32977, 4549.5464)(376.33154, 2154.62)","Frequency":"9","Mass":"373.3188","Compound Name":"373.3188@4.5463705","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Evodiamine","retention index":"4.542899","quantified 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overall=99.62 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(288.28958, 26505.95)(289.2928, 5222.3613)(290.29517, 800.735)","Frequency":"37","Mass":"287.2822","Compound Name":"C17 H37 N O2 + 4.5565977","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"329.2562@4.559837","retention index":"4.559837","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(330.26324, 3282.21)(331.2682, 750.88)","Frequency":"2","Mass":"329.2562","Compound Name":"329.2562@4.559837","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"592.9368@4.572292","retention index":"4.572292","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(593.944, 58180.383)(594.94684, 6787.24)(595.9377, 940.52)","Frequency":"13","Mass":"592.9368","Compound Name":"592.9368@4.572292","HMP ID":"","Ionization mode":"+","LMP 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1400.1382)(653.546, 1203.9359)","Frequency":"21","Mass":"650.5264","Compound Name":"1-(8-[3]-ladderane-octanoyl-2-(8-[3]-ladderane-octanyl)-sn-glycerol","HMP ID":"","Ionization mode":"+","LMP ID":"LMGL02070009"},{"Metabolite":"C8 H13 N6 O2","retention index":"4.6174893","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C8 H13 N6 O2, mfg=87.32, overall=87.32 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(226.11705, 26874.924)(227.12183, 2530.1929)(228.1242, 1131.1589)(208.105, 670.01)(248.09877, 1482.68)","Frequency":"33","Mass":"225.1097","Compound Name":"C8 H13 N6 O2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Aniracetam","retention index":"4.617007","quantified m/z":"","PubChem ID":"","KEGG ID":"C13355","Alignment Value":"","Annotations":"Aniracetam [ C12 H13 N O3, mfg=90.20, db=90.19, overall=90.19, CAS ID=72432-10-1, KEGG ID=C13355, METLIN ID=69562 ]","CAS Number":"72432-10-1","ChEBI 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5107.822)(789.51984, 2347.8347)","Frequency":"36","Mass":"763.5151","Compound Name":"PE(20:3(5Z,8Z,11Z)/18:3(6Z,9Z,12Z))","HMP ID":"HMDB09325","Ionization mode":"+","LMP ID":""},{"Metabolite":"824.5853@4.781838","retention index":"4.781838","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(825.59265, 3246.305)","Frequency":"2","Mass":"824.5853","Compound Name":"824.5853@4.781838","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"821.5681@4.776864","retention index":"4.776864","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(822.5722, 7268.8315)(823.5764, 3639.1309)(824.58606, 3182.473)(825.5923, 1635.1284)","Frequency":"17","Mass":"821.5681","Compound Name":"821.5681@4.776864","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"510.2973@4.7795525","retention index":"4.7795525","quantified 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m/z":"","PubChem ID":"","KEGG ID":"C00350","Alignment Value":"","Annotations":"PE(20:3(8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z)) [ C43 H72 N O8 P, db=66.05, overall=66.05, KEGG ID=C00350, HMP ID=HMDB09360, METLIN ID=60756 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(762.5056, 5435.656)(763.5092, 2527.778)(784.4863, 1673.02)(785.4894, 1140.16)","Frequency":"11","Mass":"761.4981","Compound Name":"PE(20:3(8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z))","HMP ID":"HMDB09360","Ionization mode":"+","LMP ID":""},{"Metabolite":"C11 H7 N O2 S","retention index":"4.7930474","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C11 H7 N O2 S, mfg=94.78, overall=94.78 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(218.0271, 10449.24)(219.02994, 2045.3363)(220.02449, 1359.1642)(235.05368, 24377.742)(236.0571, 3943.1702)(237.0515, 1876.108)(238.0543, 946.83)","Frequency":"36","Mass":"217.0199","Compound Name":"C11 H7 N O2 S","HMP ID":"","Ionization mode":"+","LMP 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1180.65)","Frequency":"3","Mass":"270.2668","Compound Name":"270.2668@4.80989","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"811.5102@4.78124","retention index":"4.78124","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(812.51337, 2835.9592)(813.5162, 1416.0111)(814.51465, 1062.5533)","Frequency":"28","Mass":"811.5102","Compound Name":"811.5102@4.78124","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C10 H23 N O + 4.8089213","retention index":"4.8089213","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C10 H23 N O, mfg=76.67, overall=76.67 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(174.18512, 4384.182)(175.18857, 804.262)(156.17465, 810.83496)(196.16925, 923.72)","Frequency":"24","Mass":"173.1779","Compound Name":"C10 H23 N O + 4.8089213","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C39 H77 N6 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METLIN ID=68472 ]","CAS Number":"530-53-0","ChEBI ID":"","CompositeSpectrum":"(187.08682, 5593.185)(188.09143, 1090.8689)","Frequency":"23","Mass":"186.0794","Compound Name":"Deoxyvasicinone","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C10 H8 Cl N O","retention index":"4.823378","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C10 H8 Cl N O, mfg=97.02, overall=97.02 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(194.0368, 7715.084)(195.04, 1440.9382)(196.034, 3686.468)(197.0365, 767.45)(211.06334, 13415.976)(212.06697, 1788.1885)(213.06078, 4982.2324)(214.06348, 705.3133)","Frequency":"24","Mass":"193.0295","Compound Name":"C10 H8 Cl N O","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C9 H21 N O3","retention index":"4.8253374","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C9 H21 N O3, mfg=98.34, overall=98.34 ]","CAS Number":"","ChEBI 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ID":""},{"Metabolite":"319.2355@4.8284235","retention index":"4.8284235","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(320.24335, 2867.2422)(321.2474, 1437.59)","Frequency":"4","Mass":"319.2355","Compound Name":"319.2355@4.8284235","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"699.5214@4.839569","retention index":"4.839569","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(700.52985, 2352.9475)(701.53186, 1123.3025)","Frequency":"4","Mass":"699.5214","Compound Name":"699.5214@4.839569","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"PE(20:3(8Z,11Z,14Z)/P-18:0)","retention index":"4.8370814","quantified m/z":"","PubChem ID":"","KEGG ID":"C00350","Alignment Value":"","Annotations":"PE(20:3(8Z,11Z,14Z)/P-18:0) [ C43 H80 N O7 P, db=80.26, overall=80.26, KEGG ID=C00350, HMP 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2692.788)(765.52344, 1064.335)(766.5327, 1938.27)","Frequency":"35","Mass":"741.5302","Compound Name":"C29 H63 N19 O4","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C20 H13 O22 S","retention index":"4.851398","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C20 H13 O22 S, mfg=76.62, overall=76.62 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(637.9701, 46668.027)(638.9729, 6197.072)(639.96136, 997.7511)","Frequency":"26","Mass":"636.9629","Compound Name":"C20 H13 O22 S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C22 H50 N23","retention index":"4.8520284","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C22 H50 N23, mfg=96.33, overall=96.33 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(637.4686, 69209.61)(638.4717, 20256.248)(639.4741, 1990.165)","Frequency":"26","Mass":"636.4613","Compound Name":"C22 H50 N23","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"749.4602@4.8883696","retention index":"4.8883696","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(750.4684, 1431.575)","Frequency":"2","Mass":"749.4602","Compound Name":"749.4602@4.8883696","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C28 H55 N23","retention index":"4.8566146","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C28 H55 N23, mfg=71.74, overall=35.87 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(714.5075, 2194.0054)(715.50964, 982.83203)(736.4898, 693.96)","Frequency":"11","Mass":"713.5002","Compound Name":"C28 H55 N23","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"N2-Acetyl-L-ornithine","retention index":"4.866964","quantified m/z":"","PubChem ID":"","KEGG ID":"C00437","Alignment Value":"","Annotations":"N2-Acetyl-L-ornithine [ C7 H14 N2 O3, mfg=96.91, db=96.91, overall=96.91, CAS ID=2185-16-2, KEGG ID=C00437, METLIN ID=3303 ]","CAS Number":"2185-16-2","ChEBI ID":"","CompositeSpectrum":"(175.10786, 113417.85)(176.11203, 10299.955)(177.11069, 1704.8263)(197.09145, 1353.4149)","Frequency":"28","Mass":"174.1006","Compound Name":"N2-Acetyl-L-ornithine","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"727.5553@4.854031","retention index":"4.854031","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(728.561, 2204.9402)(729.563, 1100.0575)(730.5583, 1324.62)","Frequency":"8","Mass":"727.5553","Compound Name":"727.5553@4.854031","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C18 H36 N2 O3","retention index":"4.876999","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C18 H36 N2 O3, mfg=80.81, overall=80.81 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(329.27948, 6127.784)(330.28238, 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1851.5886)(1238.3562, 1229.2367)","Frequency":"10","Mass":"1235.3466","Compound Name":"1235.3466@5.5494213","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"715.5507@5.5662007","retention index":"5.5662007","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(716.5579, 4562.7026)(717.56134, 2038.2635)(718.55835, 1994.016)(719.5372, 0.0)(738.5356, 782.26)","Frequency":"13","Mass":"715.5507","Compound Name":"715.5507@5.5662007","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C28 H49 O2 S2","retention index":"5.5551467","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C28 H49 O2 S2, mfg=86.38, overall=43.19 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(482.32355, 7804.8413)(483.32724, 2116.0256)(484.33017, 1060.1067)(504.3049, 1602.685)","Frequency":"37","Mass":"481.3162","Compound Name":"C28 H49 O2 S2","HMP ID":"","Ionization 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ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(948.64105, 1938.8126)(949.64374, 1278.1451)(950.6475, 982.8667)","Frequency":"11","Mass":"947.6345","Compound Name":"947.6345@5.5724216","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C14 H30 N O8 S5","retention index":"5.5791464","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C14 H30 N O8 S5, mfg=92.43, overall=92.43 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1001.122, 710.25)(1018.1499, 1635.2418)(1019.1516, 813.73)(1020.1463, 1513.0)(1021.1464, 424.71)(1023.10614, 2350.899)(1024.107, 1163.381)(1025.103, 1594.66)(1026.1024, 369.86)(1027.106, 293.7)(501.06537, 4902.71)(502.06784, 1111.417)(503.06265, 1588.7343)(523.0475, 7009.477)(524.04956, 1177.2987)(525.0442, 1866.5688)","Frequency":"31","Mass":"500.0583","Compound Name":"C14 H30 N O8 S5","HMP ID":"","Ionization mode":"+","LMP 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10542.401)(1546.1665, 5928.7437)(1547.1714, 2327.6282)(1548.1726, 877.265)(1566.1406, 4279.527)(1567.1448, 3660.91)(1568.1505, 874.84)(772.5818, 90918.48)(773.5845, 46722.703)(774.5772, 35453.355)(775.5823, 24381.678)(776.5737, 16191.35)(777.5648, 9670.63)(778.5784, 1321.26)(789.6105, 35618.59)(790.6065, 16451.4)(791.6081, 6415.55)(794.5667, 18761.229)(795.57245, 12261.921)(796.5398, 18861.03)(797.5406, 8551.18)(798.5447, 5776.85)","Frequency":"20","Mass":"771.5773","Compound Name":"PE(24:1(15Z)/14:1(9Z))","HMP ID":"HMDB09746","Ionization mode":"+","LMP ID":""},{"Metabolite":"625.0734@5.581407","retention index":"5.581407","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1273.1346, 1495.72)(1274.1368, 974.27)(1275.1304, 984.15)(626.08044, 4285.206)(627.082, 1328.0057)(628.07794, 1724.4913)(629.079, 510.38)(648.0625, 2959.2217)(649.0641, 890.55426)(650.0588, 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ID":"","Alignment Value":"","Annotations":"LysoPE(0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C27 H44 N O7 P, db=91.76, overall=45.88, HMP ID=HMDB11496, METLIN ID=62284 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1051.5764, 4539.63)(1052.5765, 3912.8835)(1053.5802, 1909.64)(1073.5587, 1373.4867)(1074.5592, 1227.79)(1075.5632, 664.65)(526.29266, 126426.17)(527.2959, 37636.34)(528.303, 11205.958)(529.31165, 3268.5974)(530.3202, 2306.97)(548.27435, 8725.894)(549.2779, 3411.3884)(550.2855, 1386.3677)(551.2914, 684.67)","Frequency":"35","Mass":"525.2852","Compound Name":"LysoPE(0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","HMP ID":"HMDB11496","Ionization mode":"+","LMP ID":""},{"Metabolite":"942.5212@5.609854","retention index":"5.609854","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(943.52924, 2758.6704)(944.54285, 1671.1394)(945.5448, 1077.0566)(925.5301, 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ID":"","CompositeSpectrum":"(343.29517, 26532.99)(344.29834, 6162.4053)(345.29987, 1173.8341)(365.277, 16641.062)(366.28055, 3705.1108)(367.2815, 1327.2141)","Frequency":"32","Mass":"342.288","Compound Name":"C19 H38 N2 O3 + 5.6137967","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C29 H52 N2 O6 S3","retention index":"5.6331186","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C29 H52 N2 O6 S3, mfg=79.12, overall=79.12 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(621.30304, 3335.593)(622.3066, 1174.9614)(623.31836, 903.345)(603.2928, 2582.2803)(604.29736, 1038.8578)(643.2849, 1000.675)","Frequency":"15","Mass":"620.2959","Compound Name":"C29 H52 N2 O6 S3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"495.332@5.636115","retention index":"5.636115","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(496.33896, 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1451.8424)(1304.819, 1350.7699)(1305.8337, 4140.125)(1306.8381, 1144.76)(1307.8445, 954.57)","Frequency":"11","Mass":"1280.8295","Compound Name":"1280.8295@5.614704","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"17beta-Hydroxy-6beta-methyl-5alpha-androstan-3-one propionate","retention index":"5.6339655","quantified m/z":"","PubChem ID":"","KEGG ID":"C15331","Alignment Value":"","Annotations":"17beta-Hydroxy-6beta-methyl-5alpha-androstan-3-one propionate [ C23 H36 O3, mfg=67.64, db=67.47, overall=67.56, KEGG ID=C15331, METLIN ID=70804 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(361.27332, 3043.413)(362.27612, 1126.5645)","Frequency":"18","Mass":"360.266","Compound Name":"17beta-Hydroxy-6beta-methyl-5alpha-androstan-3-one propionate","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"1272.857@5.6157455","retention index":"5.6157455","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1273.8661, 1048.9667)(1274.8713, 1045.8667)(1275.8721, 914.32666)(1295.8446, 924.14)","Frequency":"3","Mass":"1272.857","Compound Name":"1272.857@5.6157455","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"1434.9816@5.636219","retention index":"5.636219","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1435.9901, 1364.7933)(1436.9938, 1681.5665)(1438.0004, 1369.4199)(1439.0029, 1152.69)","Frequency":"3","Mass":"1434.9816","Compound Name":"1434.9816@5.636219","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"1326.8112@5.6306114","retention index":"5.6306114","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1327.8184, 2202.9575)(1328.8232, 1812.005)(1329.8301, 1790.4762)(1330.836, 1245.8826)(1331.8474, 2478.72)","Frequency":"8","Mass":"1326.8112","Compound 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Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1027.5768, 3678.2634)(1028.5801, 2626.02)(1029.5868, 1339.2999)(1049.5598, 1444.475)(1050.56, 1298.56)","Frequency":"3","Mass":"1026.57","Compound Name":"1026.57@5.638554","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C25 H47 N O4","retention index":"5.638111","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C25 H47 N O4, mfg=82.19, overall=82.19 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(426.35745, 212915.98)(427.36066, 57874.98)(448.34027, 3314.3813)(449.34027, 2085.312)","Frequency":"37","Mass":"425.3502","Compound Name":"C25 H47 N O4","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"1186.3549@5.631162","retention index":"5.631162","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1187.3608, 4526.972)(1188.365, 4768.9497)(1189.3688, 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1999.4132)(1020.6499, 1107.3259)(1021.6399, 1171.58)(1039.6243, 946.56494)(1040.6249, 1206.43)(1041.6233, 536.12)(509.3233, 1661.229)(510.3261, 753.4914)","Frequency":"27","Mass":"508.3148","Compound Name":"508.3148@5.95998","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"591.413@5.978137","retention index":"5.978137","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(592.4204, 2832.05)(593.43866, 1258.8875)(594.4244, 767.03)","Frequency":"5","Mass":"591.413","Compound Name":"591.413@5.978137","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Enniatin B4","retention index":"5.9670935","quantified m/z":"","PubChem ID":"","KEGG ID":"C15757","Alignment Value":"","Annotations":"Enniatin B4 [ C34 H59 N3 O9, mfg=94.68, db=94.69, overall=94.68, KEGG ID=C15757, METLIN ID=71088 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(654.43335, 30383.586)(655.4367, 10626.327)(656.438, 3226.8962)(657.43976, 973.3737)(676.4139, 3750.49)(677.4174, 1978.1182)(678.3981, 1440.7001)","Frequency":"25","Mass":"653.4264","Compound Name":"Enniatin B4","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"241.9178@5.956392","retention index":"5.956392","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(242.92523, 3567.076)(243.9293, 563.14)","Frequency":"11","Mass":"241.9178","Compound Name":"241.9178@5.956392","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"377.8929@5.974949","retention index":"5.974949","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(378.89978, 1963.4366)","Frequency":"3","Mass":"377.8929","Compound Name":"377.8929@5.974949","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"445.8799@5.9378743","retention index":"5.9378743","quantified 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overall=44.47 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(624.38696, 5832.418)(625.39014, 2121.324)(626.394, 988.10004)","Frequency":"21","Mass":"623.3797","Compound Name":"C35 H59 O5 S2 + 6.0488815","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"377.8936@6.051363","retention index":"6.051363","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(378.90063, 1477.9299)","Frequency":"2","Mass":"377.8936","Compound Name":"377.8936@6.051363","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"429.9059@6.100129","retention index":"6.100129","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(430.91324, 3515.717)","Frequency":"27","Mass":"429.9059","Compound Name":"429.9059@6.100129","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C5 H13 N O2","retention 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Value":"","Annotations":"PE(20:2(11Z,14Z)/21:0) [ C46 H88 N O8 P, db=70.75, overall=70.75, Lipid ID=LMGP02010896, METLIN ID=77131 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(836.61163, 2592.3135)(837.61584, 1366.712)(838.6199, 929.4367)","Frequency":"12","Mass":"835.6051","Compound Name":"PE(20:2(11Z,14Z)/21:0)","HMP ID":"","Ionization mode":"+","LMP ID":"LMGP02010896"},{"Metabolite":"807.575@6.0009317","retention index":"6.0009317","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(808.58203, 29585.586)(809.5858, 14736.873)(810.5953, 11814.661)(811.5998, 4304.9023)(812.6094, 1244.9033)","Frequency":"26","Mass":"807.575","Compound Name":"807.575@6.0009317","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"L-Norleucine + 6.0978947","retention index":"6.0978947","quantified m/z":"","PubChem ID":"","KEGG ID":"C01933","Alignment Value":"","Annotations":"L-Norleucine [ C6 H13 N O2, mfg=87.86, db=87.86, overall=87.86, CAS ID=327-57-1, Lipid ID=LMFA01100042, KEGG ID=C01933, HMP ID=HMDB01645, METLIN ID=6334 ]","CAS Number":"327-57-1","ChEBI ID":"","CompositeSpectrum":"(285.17813, 1332.5468)(132.10182, 406679.3)(133.10504, 29100.416)(154.08461, 7408.7905)(155.0836, 1344.1489)","Frequency":"37","Mass":"131.0946","Compound Name":"L-Norleucine + 6.0978947","HMP ID":"HMDB01645","Ionization mode":"+","LMP ID":"LMFA01100042"},{"Metabolite":"furazolidone","retention index":"6.1113214","quantified m/z":"","PubChem ID":"","KEGG ID":"C07999","Alignment Value":"","Annotations":"furazolidone [ C8 H7 N3 O5, mfg=45.19, db=83.16, overall=64.17, CAS ID=67-45-8, KEGG ID=C07999, METLIN ID=4051 ]","CAS Number":"67-45-8","ChEBI ID":"","CompositeSpectrum":"(244.0534, 3278.2)(226.0451, 11923.97)(227.04825, 1442.9)","Frequency":"31","Mass":"243.0462","Compound Name":"furazolidone","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Piperidine","retention index":"6.0980835","quantified m/z":"","PubChem ID":"","KEGG ID":"C01746","Alignment Value":"","Annotations":"Piperidine [ C5 H11 N, mfg=87.48, db=87.48, overall=87.48, CAS ID=110-89-4, KEGG ID=C01746, METLIN ID=64457 ]","CAS Number":"110-89-4","ChEBI ID":"","CompositeSpectrum":"(86.09646, 77094.66)(87.09977, 5387.554)","Frequency":"37","Mass":"85.0892","Compound Name":"Piperidine","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Guanidinosuccinic Acid","retention index":"6.0983543","quantified m/z":"","PubChem ID":"","KEGG ID":"C03139","Alignment Value":"","Annotations":"Guanidinosuccinic Acid [ C5 H9 N3 O4, mfg=79.34, db=79.31, overall=79.33, CAS ID=6133-30-8, KEGG ID=C03139, HMP ID=HMDB03157, METLIN ID=10 ]","CAS Number":"6133-30-8","ChEBI ID":"","CompositeSpectrum":"(176.06554, 21763.457)(177.0692, 1901.7533)","Frequency":"37","Mass":"175.0583","Compound Name":"Guanidinosuccinic Acid","HMP ID":"HMDB03157","Ionization mode":"+","LMP ID":""},{"Metabolite":"C18 H5 N3 O3","retention index":"6.100054","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C18 H5 N3 O3, mfg=77.48, overall=77.48 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(312.0403, 8443.3125)(313.04312, 1174.3936)","Frequency":"37","Mass":"311.0331","Compound Name":"C18 H5 N3 O3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Trimethylamine","retention index":"6.0988913","quantified m/z":"","PubChem ID":"","KEGG ID":"C00565","Alignment Value":"","Annotations":"Trimethylamine [ C3 H9 N, mfg=87.37, db=87.37, overall=87.37, CAS ID=75-50-3, KEGG ID=C00565, HMP ID=HMDB00906, METLIN ID=3772 ]","CAS Number":"75-50-3","ChEBI ID":"","CompositeSpectrum":"(60.080505, 50091.926)(61.083935, 1884.1215)","Frequency":"35","Mass":"59.0733","Compound Name":"Trimethylamine","HMP ID":"HMDB00906","Ionization mode":"+","LMP ID":""},{"Metabolite":"242.1758@6.098005","retention index":"6.098005","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(243.18318, 5169.374)(244.18848, 1287.2167)(245.1807, 3547.7002)","Frequency":"13","Mass":"242.1758","Compound Name":"242.1758@6.098005","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"206.1994@6.099","retention index":"6.099","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(207.2066, 24773.46)(208.2101, 2622.48)","Frequency":"1","Mass":"206.1994","Compound Name":"206.1994@6.099","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C5 H13 N O","retention index":"6.09926","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C5 H13 N O, mfg=99.65, overall=99.65 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(207.20648, 8462.918)(208.21017, 2833.8975)(104.10701, 9970455.0)(105.11049, 527626.1)(106.11223, 34575.598)(107.11477, 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11366.768)(184.08846, 1663.7867)","Frequency":"30","Mass":"164.0473","Compound Name":"o-Coumaric acid","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"965.5178@6.2005954","retention index":"6.2005954","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(966.52454, 759.595)(967.53143, 784.38666)(968.5372, 1174.9133)(969.54785, 889.45496)(970.5533, 461.08)(948.5166, 1301.62)(988.5025, 1086.73)(989.5001, 542.0)(990.5217, 895.07)","Frequency":"4","Mass":"965.5178","Compound Name":"965.5178@6.2005954","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"MID42329:(22S)-1?,22,25-trihydroxy-26,27-dimethyl-23,23,24,24-tetradehydrovitamin D3 / (22S)-1?,22,2","retention index":"6.160147","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"MID42329:(22S)-1?,22,25-trihydroxy-26,27-dimethyl-23,23,24,24-tetradehydrovitamin D3 / (22S)-1?,22,2 [ C29 H44 O4, db=48.76, overall=48.76, Lipid ID=LMST03020398, METLIN ID=42329 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(935.6424, 4652.6714)(936.646, 2199.6128)(937.64813, 1127.405)","Frequency":"24","Mass":"934.6347","Compound Name":"MID42329:(22S)-1?,22,25-trihydroxy-26,27-dimethyl-23,23,24,24-tetradehydrovitamin D3 / (22S)-1?,22,2","HMP ID":"","Ionization mode":"+","LMP ID":"LMST03020398"},{"Metabolite":"L-Norleucine + 6.176548","retention index":"6.176548","quantified m/z":"","PubChem ID":"","KEGG ID":"C01933","Alignment Value":"","Annotations":"L-Norleucine [ C6 H13 N O2, mfg=87.83, db=87.83, overall=87.83, CAS ID=327-57-1, Lipid ID=LMFA01100042, KEGG ID=C01933, HMP ID=HMDB01645, METLIN ID=6334 ]","CAS Number":"327-57-1","ChEBI ID":"","CompositeSpectrum":"(285.1775, 1189.0)(132.10179, 340869.12)(133.10493, 24657.59)(154.0844, 8324.221)(155.08237, 1760.0199)","Frequency":"34","Mass":"131.0946","Compound Name":"L-Norleucine + 6.176548","HMP ID":"HMDB01645","Ionization mode":"+","LMP 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ID":""},{"Metabolite":"N(alpha)-t-Butoxycarbonyl-L-leucine","retention index":"6.2090387","quantified m/z":"","PubChem ID":"","KEGG ID":"C04301","Alignment Value":"","Annotations":"N(alpha)-t-Butoxycarbonyl-L-leucine [ C11 H21 N O4, mfg=77.31, db=77.30, overall=77.30, KEGG ID=C04301, METLIN ID=66157 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(480.3299, 735.11)(232.15433, 9676.482)(233.15755, 1768.9413)(234.15013, 689.8033)","Frequency":"37","Mass":"231.147","Compound Name":"N(alpha)-t-Butoxycarbonyl-L-leucine","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C8 H16 O6","retention index":"6.207826","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C8 H16 O6, mfg=92.59, overall=92.59 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(209.10191, 18974.264)(210.10847, 2108.598)(211.10733, 1092.3346)(191.0884, 1471.75)(226.12962, 6612.689)(227.13809, 1346.8438)(228.13431, 1252.5856)(231.08398, 27033.86)(232.08823, 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]","CAS Number":"74051-80-2","ChEBI ID":"","CompositeSpectrum":"(328.19638, 6546.6997)(329.20032, 1353.5729)(330.18646, 937.995)","Frequency":"23","Mass":"327.1894","Compound Name":"Sethoxydim + 6.207309","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C11 H18 N2 O3 S2","retention index":"6.2079496","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C11 H18 N2 O3 S2, mfg=88.69, overall=88.69 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(291.0841, 15467.082)(292.08768, 2068.7358)(293.08398, 1648.694)(313.06592, 8827.776)(314.06943, 1266.6978)","Frequency":"30","Mass":"290.0768","Compound Name":"C11 H18 N2 O3 S2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C10 H16 N7 O2","retention index":"6.207879","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C10 H16 N7 O2, mfg=76.21, overall=76.21 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(267.1452, 2524.102)(268.14676, 985.7233)(269.1473, 827.45)(284.17087, 3728.289)(285.17526, 905.7175)(289.1258, 5067.9146)(290.12982, 959.96716)","Frequency":"26","Mass":"266.1369","Compound Name":"C10 H16 N7 O2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"151.0241@6.208787","retention index":"6.208787","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(325.0398, 605.89)(152.03189, 1251.885)(174.0135, 4131.21)","Frequency":"2","Mass":"151.0241","Compound Name":"151.0241@6.208787","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"186.0503@6.2070704","retention index":"6.2070704","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(187.05777, 3487.184)(188.06784, 1021.76117)(204.0872, 674.66)(209.03976, 1196.768)","Frequency":"14","Mass":"186.0503","Compound Name":"186.0503@6.2070704","HMP ID":"","Ionization 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ID":"","CompositeSpectrum":"(688.39624, 11631.631)(689.40063, 4389.8)(690.3992, 3155.264)(691.39935, 878.6175)(710.3759, 633.96)","Frequency":"25","Mass":"687.3879","Compound Name":"C28 H63 N8 O3 S4","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Diethanolamine","retention index":"6.208659","quantified m/z":"","PubChem ID":"","KEGG ID":"C06772","Alignment Value":"","Annotations":"Diethanolamine [ C4 H11 N O2, mfg=86.10, db=86.10, overall=86.10, CAS ID=111-42-2, KEGG ID=C06772, HMP ID=HMDB04437, METLIN ID=3239 ]","CAS Number":"111-42-2","ChEBI ID":"","CompositeSpectrum":"(106.08623, 41400.465)(107.08951, 2899.6511)","Frequency":"36","Mass":"105.0789","Compound Name":"Diethanolamine","HMP ID":"HMDB04437","Ionization mode":"+","LMP ID":""},{"Metabolite":"105.1179@6.208194","retention index":"6.208194","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(106.12538, 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ID":"","CompositeSpectrum":"(726.4332, 3092.386)(727.4427, 1555.1575)(728.4367, 1707.52)(729.423, 638.61)(708.4213, 7439.91)(709.4251, 3485.11)(710.435, 2239.36)","Frequency":"5","Mass":"725.4245","Compound Name":"725.4245@6.1867743","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C7 H17 N O3","retention index":"6.2248206","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C7 H17 N O3, mfg=96.85, overall=96.85 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(164.1281, 64666.97)(165.13162, 5720.1567)(166.13133, 2055.1702)(167.1432, 936.9)(146.11732, 2257.9802)","Frequency":"27","Mass":"163.1208","Compound Name":"C7 H17 N O3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"131.0943@6.2169356","retention index":"6.2169356","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(132.1017, 167574.16)(133.10385, 13156.239)(154.084, 10260.99)","Frequency":"4","Mass":"131.0943","Compound Name":"131.0943@6.2169356","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"858.5787@6.2458777","retention index":"6.2458777","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(859.5855, 1592.91)(860.5991, 1497.71)","Frequency":"3","Mass":"858.5787","Compound Name":"858.5787@6.2458777","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"190.0742@6.2385063","retention index":"6.2385063","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(191.08151, 41101.242)(192.08466, 5721.679)(193.08934, 1687.3633)(208.107, 611.165)(213.064, 1451.59)","Frequency":"14","Mass":"190.0742","Compound Name":"190.0742@6.2385063","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C19 H42 N6 O5 S","retention index":"6.24963","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C19 H42 N6 O5 S, mfg=85.14, overall=85.14 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(467.30106, 10725.477)(468.30426, 1867.886)(469.2959, 959.9883)","Frequency":"37","Mass":"466.2939","Compound Name":"C19 H42 N6 O5 S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"340.1108@6.251222","retention index":"6.251222","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(341.11807, 4394.625)(342.1214, 1883.23)","Frequency":"6","Mass":"340.1108","Compound Name":"340.1108@6.251222","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"466.7954@6.2498627","retention index":"6.2498627","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(956.5749, 885.14)(467.80286, 5517.8647)(468.80536, 846.7171)(469.796, 638.0)","Frequency":"26","Mass":"466.7954","Compound Name":"466.7954@6.2498627","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C12 H24 O8","retention index":"6.2532945","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C12 H24 O8, mfg=99.67, overall=99.67 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(297.1542, 21857.768)(298.1585, 3056.1038)(299.15894, 1126.8347)(314.18073, 115913.72)(315.18423, 16095.745)(316.1867, 3464.5078)(317.1905, 765.838)(319.13602, 28683.139)(320.13974, 3809.4988)(321.14444, 1302.2136)(322.1417, 307.82)","Frequency":"37","Mass":"296.1469","Compound Name":"C12 H24 O8","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"687.4467@6.255388","retention index":"6.255388","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(688.4537, 20298.98)(689.4589, 8303.869)(690.4366, 8422.998)(691.4372, 2362.545)(692.4483, 676.51)(710.4369, 9142.115)(711.4399, 8177.73)","Frequency":"22","Mass":"687.4467","Compound Name":"687.4467@6.255388","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Mesquitol-4beta-ol 3,8-dimethyl ether","retention index":"6.25176","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"Mesquitol-4beta-ol 3,8-dimethyl ether [ C17 H18 O7, mfg=37.02, db=36.24, overall=36.63, Lipid ID=LMPK12020195, METLIN ID=47411 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(686.2414, 738.29)(335.11075, 3154.1506)(336.1143, 1484.49)(337.1081, 1180.105)","Frequency":"12","Mass":"334.1032","Compound Name":"Mesquitol-4beta-ol 3,8-dimethyl ether","HMP ID":"","Ionization mode":"+","LMP ID":"LMPK12020195"},{"Metabolite":"C18 H33 N O4","retention index":"6.260794","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C18 H33 N O4, mfg=68.57, overall=68.57 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(328.2479, 3727.5715)(329.2507, 1168.8326)","Frequency":"15","Mass":"327.2408","Compound Name":"C18 H33 N O4","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"620.7641@6.2687526","retention index":"6.2687526","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(621.7709, 2030.3441)(622.77374, 887.805)","Frequency":"5","Mass":"620.7641","Compound Name":"620.7641@6.2687526","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"595.3291@6.2622085","retention index":"6.2622085","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(596.336, 1654.32)","Frequency":"3","Mass":"595.3291","Compound Name":"595.3291@6.2622085","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"827.5301@6.2577877","retention index":"6.2577877","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(828.54034, 2429.8638)(829.5404, 1471.1125)(830.55145, 4492.37)(831.5564, 3562.18)(832.5691, 17890.63)","Frequency":"5","Mass":"827.5301","Compound Name":"827.5301@6.2577877","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C30 H64 Cl N3 O5 S2","retention index":"6.268547","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C30 H64 Cl N3 O5 S2, mfg=73.25, overall=73.25 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(646.4073, 10831.36)(647.4105, 4181.8804)(648.4032, 6555.5767)(649.3967, 3507.7703)(650.4365, 2500.44)(651.4407, 208.92)(663.439, 939.05)(668.3889, 994.71)","Frequency":"33","Mass":"645.4003","Compound Name":"C30 H64 Cl N3 O5 S2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C26 H49 N O S2","retention index":"6.2762895","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C26 H49 N O S2, mfg=76.87, overall=76.87 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(456.33127, 4581.269)(457.3336, 1679.2266)(458.34235, 1041.4943)","Frequency":"32","Mass":"455.3242","Compound Name":"C26 H49 N O S2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"859.5919@6.2863774","retention index":"6.2863774","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(860.5989, 4053.8376)(861.60284, 2401.635)(862.6099, 2284.8398)(863.6164, 2401.1)(882.5802, 1293.5825)(883.58215, 809.98)(884.5967, 1548.75)(885.5992, 780.39)","Frequency":"13","Mass":"859.5919","Compound Name":"859.5919@6.2863774","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C32 H53 O10","retention index":"6.2764544","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C32 H53 O10, mfg=97.07, overall=97.07 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(598.37103, 19741.674)(599.3744, 6851.917)(600.37634, 1840.1757)(601.37714, 854.2233)(620.3547, 3102.6584)(621.3585, 1589.265)(622.371, 4697.65)(623.3803, 1647.47)(624.3944, 128.26)","Frequency":"27","Mass":"597.3639","Compound Name":"C32 H53 O10","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C37 H55 N10 O4","retention index":"6.2767878","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C37 H55 N10 O4, mfg=71.16, overall=35.58 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(704.4478, 17272.506)(705.4506, 7363.565)(706.465, 14695.2705)(707.4682, 6862.596)(708.4746, 907.07)(686.4369, 5243.0303)(687.4407, 2317.51)(721.4824, 978.865)(726.42926, 5172.0)(727.43475, 2745.7131)(728.44543, 3970.1199)","Frequency":"23","Mass":"703.4415","Compound Name":"C37 H55 N10 O4","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"783.467@6.2879863","retention index":"6.2879863","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(784.4729, 2014.919)(785.4748, 1124.7332)(786.47394, 1504.012)(787.4946, 253.51)","Frequency":"10","Mass":"783.467","Compound Name":"783.467@6.2879863","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C38 H55 N O2 S2","retention index":"6.281466","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C38 H55 N O2 S2, mfg=78.01, overall=78.01 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(622.37225, 5204.3374)(623.38007, 2000.1304)(624.3836, 919.72253)(644.352, 1887.165)(645.3582, 808.74)","Frequency":"19","Mass":"621.3651","Compound Name":"C38 H55 N O2 S2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C17 H33 N O4","retention index":"6.291185","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C17 H33 N O4, mfg=94.15, overall=94.15 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(648.5183, 1198.26)(316.2479, 14707.893)(317.25104, 2910.67)(318.2525, 989.35486)(338.2312, 757.96)","Frequency":"36","Mass":"315.2406","Compound Name":"C17 H33 N O4","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"717.4255@6.283607","retention index":"6.283607","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(718.433, 3447.5344)(719.437, 1428.3849)(720.4511, 1619.87)(700.4263, 2327.32)","Frequency":"7","Mass":"717.4255","Compound Name":"717.4255@6.283607","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C36 H59 O9","retention index":"6.2703915","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C36 H59 O9, mfg=96.57, overall=96.57 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(636.4229, 26222.637)(637.4267, 9813.195)(638.4286, 2953.2463)(639.42426, 977.0311)(653.4446, 622.21)(658.4057, 6371.1094)(659.4089, 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ID":"","CompositeSpectrum":"(798.4463, 586.68)(780.4299, 3261.6)(781.433, 1414.12)(782.4395, 823.29)","Frequency":"1","Mass":"797.4334","Compound Name":"797.4334@6.438","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"717.4249@6.439","retention index":"6.439","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(718.4322, 1706.38)(719.4347, 850.12)","Frequency":"1","Mass":"717.4249","Compound Name":"717.4249@6.439","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"147.1258@6.447583","retention index":"6.447583","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(148.13306, 5206.1743)(149.13593, 773.425)","Frequency":"10","Mass":"147.1258","Compound Name":"147.1258@6.447583","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C35 H57 O9","retention index":"6.4357815","quantified 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C22 H37 N8, mfg=83.27, overall=83.27 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(414.32077, 7850.479)(415.3244, 2063.4978)(436.2998, 877.25)","Frequency":"14","Mass":"413.3131","Compound Name":"C22 H37 N8","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"835.5934@6.4524255","retention index":"6.4524255","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(836.6005, 20305.678)(837.60394, 10168.673)(838.60724, 3706.786)(839.6094, 1408.335)(840.6323, 103.15)(858.58527, 4156.48)(859.5859, 3968.79)","Frequency":"13","Mass":"835.5934","Compound Name":"835.5934@6.4524255","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C30 H51 O3 S2 + 6.459119","retention index":"6.459119","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C30 H51 O3 S2, mfg=86.94, overall=86.94 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(524.3353, 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848.79315)(513.8223, 1139.7849)","Frequency":"33","Mass":"510.8218","Compound Name":"C13 H3 O12 S5","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C31 H61 N3 O4 S3","retention index":"6.4804225","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C31 H61 N3 O4 S3, mfg=86.64, overall=86.64 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(636.3876, 63129.418)(637.39087, 21673.201)(638.3984, 10725.811)(639.40125, 2998.8152)(640.4039, 2588.1)(618.3763, 6740.12)(619.37994, 2421.728)(653.4124, 2080.29)(658.3711, 8331.251)(659.3774, 3675.608)(660.38477, 4366.936)(661.39435, 593.4167)","Frequency":"31","Mass":"635.38","Compound Name":"C31 H61 N3 O4 S3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"511.3239@6.486","retention index":"6.486","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(512.3312, 2118.17)","Frequency":"1","Mass":"511.3239","Compound Name":"511.3239@6.486","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C18 H39 N O11","retention index":"6.4979186","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C18 H39 N O11, mfg=95.62, overall=95.62 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(908.5293, 685.58)(446.25925, 14496.716)(447.26425, 3132.7415)(448.26688, 901.48676)","Frequency":"37","Mass":"445.2519","Compound Name":"C18 H39 N O11","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"DL-2-amino-octanoic acid + 6.4934916","retention index":"6.4934916","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"DL-2-amino-octanoic acid [ C8 H17 N O2, mfg=80.39, db=80.38, overall=80.39, Lipid ID=LMFA01100056, HMP ID=HMDB00991, METLIN ID=74884 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(160.13301, 35895.434)(161.13489, 3866.6301)(162.12929, 1707.4313)(142.1218, 1235.06)","Frequency":"27","Mass":"159.1257","Compound Name":"DL-2-amino-octanoic acid + 6.4934916","HMP ID":"HMDB00991","Ionization mode":"+","LMP ID":"LMFA01100056"},{"Metabolite":"807.5627@6.4858313","retention index":"6.4858313","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(808.5707, 58665.6)(809.57385, 27903.488)(810.5822, 8134.3496)(811.5867, 1736.9761)(812.5952, 1063.1072)(830.55176, 15515.004)(831.55524, 10816.263)(832.5642, 6264.812)(833.5681, 1066.04)","Frequency":"34","Mass":"807.5627","Compound Name":"807.5627@6.4858313","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C34 H55 O9","retention index":"6.495264","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C34 H55 O9, mfg=98.88, overall=98.88 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(608.3919, 67725.03)(609.3948, 24331.074)(610.3973, 6404.1514)(611.4002, 1148.5806)(630.3739, 12630.664)(631.38025, 4930.81)(632.3858, 2089.2764)(633.3884, 684.57)","Frequency":"37","Mass":"607.3848","Compound Name":"C34 H55 O9","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C33 H53 O9","retention index":"6.5065126","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C33 H53 O9, mfg=97.64, overall=97.64 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(594.3765, 154386.28)(595.3794, 50581.11)(596.38196, 12103.323)(597.3848, 2602.2168)(598.3848, 565.10333)(616.35834, 19387.416)(617.36615, 9031.904)(618.37366, 11143.397)(619.3789, 2725.074)","Frequency":"36","Mass":"593.369","Compound Name":"C33 H53 O9","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"657.3973@6.4957185","retention index":"6.4957185","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(658.4036, 2583.6658)(659.40656, 1064.3383)","Frequency":"7","Mass":"657.3973","Compound Name":"657.3973@6.4957185","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"745.449@6.5826335","retention index":"6.5826335","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(746.45746, 4273.82)(747.46136, 1508.56)(748.4437, 1695.08)(768.4453, 1876.67)(769.4424, 980.11)(770.4259, 1299.39)","Frequency":"4","Mass":"745.449","Compound Name":"745.449@6.5826335","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"N-palmitoyl glutamic acid + 6.5176063","retention index":"6.5176063","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"N-palmitoyl glutamic acid [ C21 H39 N O5, mfg=71.51, db=71.30, overall=71.41, Lipid ID=LMFA08020087, METLIN ID=75469 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(386.28934, 6445.7188)(387.29288, 2086.8298)(408.269, 1330.75)","Frequency":"27","Mass":"385.2819","Compound Name":"N-palmitoyl glutamic acid + 6.5176063","HMP ID":"","Ionization mode":"+","LMP ID":"LMFA08020087"},{"Metabolite":"665.4479@6.506688","retention index":"6.506688","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(666.4585, 8908.232)(667.46954, 3689.3113)(668.45654, 1781.855)(669.44, 749.66)(688.4507, 1351.51)","Frequency":"8","Mass":"665.4479","Compound Name":"665.4479@6.506688","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C34 H43 N11","retention index":"6.5111055","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C34 H43 N11, mfg=75.45, overall=75.45 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(606.37695, 21762.36)(607.3802, 8417.62)(628.3609, 8484.457)(629.3646, 3210.0562)","Frequency":"19","Mass":"605.3696","Compound Name":"C34 H43 N11","HMP ID":"","Ionization 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921.59454)(695.5072, 1231.54)(696.5088, 853.28)","Frequency":"12","Mass":"672.5208","Compound Name":"672.5208@6.550808","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"767.4581@6.5532007","retention index":"6.5532007","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(768.465, 6928.5986)(769.4688, 3119.1162)(770.46704, 1088.67)(771.4685, 557.37744)(790.4502, 2615.2966)(791.4571, 1329.83)(792.4696, 2046.41)","Frequency":"25","Mass":"767.4581","Compound Name":"767.4581@6.5532007","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"2S-amino-tridecanoic acid + 6.56059","retention index":"6.56059","quantified m/z":"","PubChem ID":"","KEGG ID":"C13795","Alignment Value":"","Annotations":"2S-amino-tridecanoic acid [ C13 H27 N O2, mfg=80.95, db=80.91, overall=80.93, KEGG ID=C13795, METLIN ID=35920 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(230.2115, 5333.666)(231.21451, 1057.0912)","Frequency":"35","Mass":"229.2041","Compound Name":"2S-amino-tridecanoic acid + 6.56059","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C32 H51 O9","retention index":"6.5645175","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C32 H51 O9, mfg=97.12, overall=97.12 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(580.3608, 214566.47)(581.364, 66389.22)(582.36676, 14761.558)(583.3692, 3137.9033)(584.36884, 622.3373)(597.3847, 1333.01)(602.3429, 26804.816)(603.34576, 12615.65)(604.3566, 5608.001)(605.3626, 1086.8414)","Frequency":"37","Mass":"579.3533","Compound Name":"C32 H51 O9","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C20 H43 N O12","retention index":"6.578112","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C20 H43 N O12, mfg=89.88, overall=89.88 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(490.28543, 11569.917)(491.29175, 2930.274)(492.29376, 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C43 H74 N O6, mfg=88.92, overall=88.92 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(701.55865, 38315.383)(702.5623, 16636.273)(703.5734, 5072.11)(723.5372, 1715.21)","Frequency":"37","Mass":"700.5517","Compound Name":"C43 H74 N O6","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"130.1103@6.589767","retention index":"6.589767","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(131.11752, 10114.726)","Frequency":"7","Mass":"130.1103","Compound Name":"130.1103@6.589767","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C18 H N2 O8 S5","retention index":"6.5910997","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C18 H N2 O8 S5, mfg=69.97, overall=69.97 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(533.8423, 5701.28)(534.844, 849.4105)(535.8308, 792.18)","Frequency":"33","Mass":"532.8351","Compound Name":"C18 H N2 O8 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ID":""},{"Metabolite":"689.239@6.658449","retention index":"6.658449","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(690.2471, 1546.0524)(691.2497, 887.6658)","Frequency":"12","Mass":"689.239","Compound Name":"689.239@6.658449","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C26 H55 N O6 S4","retention index":"6.6105423","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C26 H55 N O6 S4, mfg=71.96, overall=71.96 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(606.29565, 9281.904)(607.29895, 3346.4421)(608.3059, 2208.393)(609.3109, 1876.555)","Frequency":"15","Mass":"605.288","Compound Name":"C26 H55 N O6 S4","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C28 H47 N15 S","retention index":"6.608155","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C28 H47 N15 S, mfg=95.36, overall=95.36 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(626.39307, 10704.932)(627.3967, 4236.6177)(628.3971, 1315.6776)(629.3746, 526.13)","Frequency":"19","Mass":"625.3854","Compound Name":"C28 H47 N15 S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"223.1065@6.6072083","retention index":"6.6072083","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(224.11296, 3582.923)(225.11661, 888.505)(246.09479, 2047.67)","Frequency":"3","Mass":"223.1065","Compound Name":"223.1065@6.6072083","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C37 H58 N6 O S4","retention index":"6.6175103","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C37 H58 N6 O S4, mfg=75.22, overall=75.22 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(731.36194, 7262.8296)(732.3662, 3266.539)(733.374, 2095.2344)(734.3797, 1092.435)","Frequency":"10","Mass":"730.3541","Compound Name":"C37 H58 N6 O S4","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C39 H65 O8 S2","retention index":"6.610252","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C39 H65 O8 S2, mfg=92.34, overall=92.34 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(726.4188, 9960.268)(727.4228, 4223.4175)(728.42267, 2129.9602)(708.4142, 1020.07)(743.4428, 1377.78)(748.4038, 2717.77)","Frequency":"25","Mass":"725.4115","Compound Name":"C39 H65 O8 S2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"549.3196@6.60588","retention index":"6.60588","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(550.3286, 2032.408)(551.3394, 1341.788)(552.3321, 1188.9967)(553.3332, 704.56)(554.3385, 418.76)","Frequency":"5","Mass":"549.3196","Compound Name":"549.3196@6.60588","HMP ID":"","Ionization 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ID":"","Alignment Value":"","Annotations":"[ C35 H53 O4 S2, mfg=88.16, overall=88.16 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(602.34485, 9130.756)(603.3479, 3285.4624)(604.3506, 1806.4772)(619.3695, 1687.44)","Frequency":"24","Mass":"601.3401","Compound Name":"C35 H53 O4 S2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"1132.6462@6.679582","retention index":"6.679582","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1133.6531, 14042.687)(1134.657, 9655.254)(1135.6667, 9756.326)(1136.6724, 6203.25)(1137.6844, 6689.7134)(1138.6847, 4190.49)(1139.6976, 5167.57)","Frequency":"16","Mass":"1132.6462","Compound Name":"1132.6462@6.679582","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C9 H7 O S","retention index":"6.65637","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C9 H7 O S, mfg=78.59, overall=78.59 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(164.02927, 7911.9097)(165.03267, 893.1918)","Frequency":"31","Mass":"163.0219","Compound Name":"C9 H7 O S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"304.0617@6.6423573","retention index":"6.6423573","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(305.06934, 2927.4028)(306.0729, 1029.82)","Frequency":"7","Mass":"304.0617","Compound Name":"304.0617@6.6423573","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"101.0477@6.64677","retention index":"6.64677","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(220.12735, 641.81995)(102.05532, 9097.06)(103.05773, 927.31665)(84.0441, 1039.73)","Frequency":"7","Mass":"101.0477","Compound Name":"101.0477@6.64677","HMP ID":"","Ionization mode":"+","LMP 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ID":"","CompositeSpectrum":"(828.00336, 4236.627)(829.0101, 3812.6865)(830.0114, 1720.5367)(831.0183, 693.55)","Frequency":"3","Mass":"826.996","Compound Name":"826.996@6.6420746","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"702.3598@6.6438975","retention index":"6.6438975","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(703.3673, 5246.7344)(704.3693, 2446.8926)(705.3742, 2990.6465)(706.376, 1492.1274)","Frequency":"13","Mass":"702.3598","Compound Name":"702.3598@6.6438975","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Batrachotoxin","retention index":"6.643933","quantified m/z":"","PubChem ID":"","KEGG ID":"C13750","Alignment Value":"","Annotations":"Batrachotoxin [ C31 H42 N2 O6, mfg=47.42, db=50.80, overall=49.11, CAS ID=23509-16-2, KEGG ID=C13750, METLIN ID=69681 ]","CAS Number":"23509-16-2","ChEBI ID":"","CompositeSpectrum":"(1111.6648, 1749.6367)(556.33844, 5543.843)(557.3445, 3369.8147)(558.3507, 2086.659)","Frequency":"18","Mass":"555.3308","Compound Name":"Batrachotoxin","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C31 H41 N7 O2","retention index":"6.6380563","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C31 H41 N7 O2, mfg=77.43, overall=77.43 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1087.668, 5007.666)(1088.6721, 3805.2827)(1089.6838, 10975.819)(1090.6875, 6492.6265)(1091.6974, 4890.547)(1092.7023, 2134.292)(1093.711, 1139.3301)(1109.654, 12673.019)(1110.6567, 11911.99)(1111.6659, 11151.675)(1112.6716, 5169.67)(1113.6836, 353.21)(544.3391, 842013.5)(545.3426, 259529.83)(546.3537, 546356.8)(547.3572, 155511.97)(548.3674, 60503.543)(549.3725, 16814.65)(566.3216, 254141.14)(567.3249, 80361.266)","Frequency":"32","Mass":"543.3321","Compound Name":"C31 H41 N7 O2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"(2-Chlorophenyl)diphenylmethane","retention 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4682.888)(692.42926, 2462.955)(693.4419, 477.91998)(707.4623, 1635.505)(712.4156, 3954.947)(713.4209, 1922.97)(714.41235, 1342.9225)","Frequency":"12","Mass":"689.4264","Compound Name":"C44 H65 S3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C30 H60 Cl N4 O11","retention index":"6.6525793","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C30 H60 Cl N4 O11, mfg=76.36, overall=76.36 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(688.4001, 5970.1323)(689.4056, 1817.2561)(690.4034, 1885.4075)(670.393, 6041.0034)(671.3958, 2499.7234)(672.3913, 4286.2397)(710.3799, 3397.52)(711.3896, 2970.0)(712.3966, 1352.18)","Frequency":"10","Mass":"687.3955","Compound Name":"C30 H60 Cl N4 O11","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"555.8315@6.64319","retention index":"6.64319","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1112.6724, 1740.7666)(1113.6812, 1882.66)(1114.6829, 1177.22)(556.8393, 3771.5525)(557.8463, 2069.8555)(558.8518, 972.3033)","Frequency":"12","Mass":"555.8315","Compound Name":"555.8315@6.64319","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"807.5745@6.648491","retention index":"6.648491","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(808.581, 4126.1025)(809.58435, 1732.9448)(810.59674, 5759.4155)(811.6007, 2906.6772)(812.60944, 665.8646)","Frequency":"17","Mass":"807.5745","Compound Name":"807.5745@6.648491","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C20 H52 N19 O4 S2","retention index":"6.695815","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C20 H52 N19 O4 S2, mfg=79.04, overall=79.04 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(687.39343, 9480.317)(688.40063, 2585.1233)(689.4088, 1270.0919)","Frequency":"34","Mass":"686.3859","Compound Name":"C20 H52 N19 O4 S2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C35 H67 Cl2 O3","retention index":"6.647053","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C35 H67 Cl2 O3, mfg=42.14, overall=42.14 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(606.4487, 9836.97)(607.4519, 3596.7366)(608.46356, 9025.301)(609.4669, 3992.608)(610.46515, 4577.143)(628.4285, 3357.6711)(629.43335, 1370.3131)(630.4457, 3231.4473)(631.4482, 1122.7534)(632.45715, 717.38)","Frequency":"37","Mass":"605.4413","Compound Name":"C35 H67 Cl2 O3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"635.3181@6.640159","retention index":"6.640159","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(636.32446, 2050.775)(637.3268, 1510.63)(653.3521, 2344.55)(654.3478, 1331.28)","Frequency":"2","Mass":"635.3181","Compound Name":"635.3181@6.640159","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"817.0117@6.7273498","retention index":"6.7273498","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1635.0262, 1640.93)(818.01904, 15603.47)(819.0241, 8986.948)(820.03064, 3419.6516)(821.03455, 1265.2173)","Frequency":"35","Mass":"817.0117","Compound Name":"817.0117@6.7273498","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"918.5296@6.647","retention index":"6.647","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(919.5369, 540.24)(920.552, 641.47)(921.5531, 846.95)","Frequency":"1","Mass":"918.5296","Compound Name":"918.5296@6.647","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"740.5257@6.656862","retention index":"6.656862","quantified 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3850.8823)","Frequency":"33","Mass":"129.079","Compound Name":"DL-pipecolic acid + 6.6582723","HMP ID":"HMDB00070","Ionization mode":"+","LMP ID":""},{"Metabolite":"779.4392@6.660742","retention index":"6.660742","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(780.4444, 1135.5249)(781.4343, 984.07)(782.4538, 888.56)","Frequency":"2","Mass":"779.4392","Compound Name":"779.4392@6.660742","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"896.1223@6.6608067","retention index":"6.6608067","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(897.13043, 1779.97)(898.13696, 1556.775)","Frequency":"2","Mass":"896.1223","Compound Name":"896.1223@6.6608067","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C42 H76 O9","retention index":"6.6727214","quantified m/z":"","PubChem ID":"","KEGG 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KEGG ID=C01826, METLIN ID=35949 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(235.1664, 780.23)(118.08599, 151739.03)(119.08927, 9650.365)(120.092575, 2104.53)(100.0763, 4788.71)(140.06985, 2389.495)","Frequency":"29","Mass":"117.0787","Compound Name":"2S-amino-pentanoic acid + 6.656693","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C28 H62 Cl2 N6 O6 S","retention index":"6.656169","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C28 H62 Cl2 N6 O6 S, mfg=54.53, overall=54.53 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(681.38446, 6595.888)(682.3864, 2872.5066)(683.3983, 7524.675)(684.401, 3043.2578)(698.4067, 1105.505)(703.3686, 1996.3156)(704.3683, 1834.425)(705.36475, 1297.2151)","Frequency":"26","Mass":"680.3768","Compound Name":"C28 H62 Cl2 N6 O6 S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"598.382@6.662","retention index":"6.662","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment 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Number":"","ChEBI ID":"","CompositeSpectrum":"(599.37994, 7321.902)(600.38165, 2089.7097)(601.3753, 628.03)(581.3627, 428.03)","Frequency":"36","Mass":"598.3724","Compound Name":"C24 H48 N13 O3 S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C18 H N O21 S","retention index":"6.936915","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C18 H N O21 S, mfg=62.17, overall=62.17 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(599.8816, 4539.4946)(600.88586, 1019.2957)","Frequency":"26","Mass":"598.8742","Compound Name":"C18 H N O21 S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C29 H43 N7 O + 6.9334135","retention index":"6.9334135","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C29 H43 N7 O, mfg=79.02, overall=79.02 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(506.3606, 4807.164)(507.36356, 1696.5321)","Frequency":"35","Mass":"505.353","Compound Name":"C29 H43 N7 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mode":"+","LMP ID":""},{"Metabolite":"C3 H8 N","retention index":"6.959817","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C3 H8 N, mfg=46.16, overall=46.16 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(59.07254, 14339.325)","Frequency":"27","Mass":"58.0652","Compound Name":"C3 H8 N","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"235.1951@6.961","retention index":"6.961","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(236.2023, 2166.37)","Frequency":"1","Mass":"235.1951","Compound Name":"235.1951@6.961","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Carboxynorspermidine","retention index":"6.959584","quantified m/z":"","PubChem ID":"","KEGG ID":"C18174","Alignment Value":"","Annotations":"Carboxynorspermidine [ C7 H17 N3 O2, mfg=99.63, db=99.63, overall=99.63, CAS ID=, KEGG ID=C18174, METLIN ID=63486 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(176.13942, 413863.78)(177.1425, 36304.055)(178.14421, 3380.2039)","Frequency":"37","Mass":"175.1321","Compound Name":"Carboxynorspermidine","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C11 H26 N2 O4","retention index":"6.95982","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C11 H26 N2 O4, mfg=84.16, overall=84.16 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(251.19626, 11106.955)(252.19955, 1776.4031)","Frequency":"28","Mass":"250.189","Compound Name":"C11 H26 N2 O4","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"2S-amino-pentanoic acid + 6.959881","retention index":"6.959881","quantified m/z":"","PubChem ID":"","KEGG ID":"C01826","Alignment Value":"","Annotations":"2S-amino-pentanoic acid [ C5 H11 N O2, mfg=99.95, db=99.35, overall=99.65, KEGG ID=C01826, METLIN ID=35949 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(235.16528, 98051.43)(236.1685, 11965.302)(237.17, 2191.7168)(257.14734, 292239.2)(258.1504, 32344.844)(259.15338, 4555.276)(260.16397, 2186.6167)(118.086006, 9447109.0)(119.08961, 527621.5)(120.09116, 48599.79)(121.0932, 1642.51)(140.06813, 273300.3)(141.07129, 16384.752)(142.07506, 1739.9893)","Frequency":"37","Mass":"117.0788","Compound Name":"2S-amino-pentanoic acid + 6.959881","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C7 H7 O4","retention index":"6.958851","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C7 H7 O4, mfg=71.79, overall=35.89 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(156.042, 16910.527)(157.0469, 1379.1171)(158.0407, 1545.4381)","Frequency":"36","Mass":"155.0348","Compound Name":"C7 H7 O4","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Cyclopropylamine","retention index":"6.960572","quantified m/z":"","PubChem ID":"","KEGG ID":"C14150","Alignment Value":"","Annotations":"Cyclopropylamine [ C3 H7 N, mfg=46.92, db=46.91, overall=46.91, CAS ID=765-30-0, KEGG ID=C14150, METLIN ID=69837 ]","CAS Number":"765-30-0","ChEBI ID":"","CompositeSpectrum":"(115.1236, 1396.92)(58.064842, 9356.01)","Frequency":"23","Mass":"57.0576","Compound Name":"Cyclopropylamine","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"243.1471@6.9732127","retention index":"6.9732127","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(244.15422, 5428.3394)(245.15468, 1633.5978)(246.1565, 1420.55)","Frequency":"27","Mass":"243.1471","Compound Name":"243.1471@6.9732127","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C28 H49 O6","retention index":"6.9659185","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C28 H49 O6, mfg=98.35, overall=98.35 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(482.3601, 112122.58)(483.3635, 31139.857)(484.3664, 5560.867)(485.36908, 759.02997)(504.34232, 4050.2122)(505.34506, 1734.4314)","Frequency":"37","Mass":"481.3528","Compound Name":"C28 H49 O6","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"358.1423@6.9777107","retention index":"6.9777107","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(359.14972, 4154.968)(360.15347, 1444.76)","Frequency":"10","Mass":"358.1423","Compound Name":"358.1423@6.9777107","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"355.103@6.9773817","retention index":"6.9773817","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(356.1103, 4990.16)","Frequency":"2","Mass":"355.103","Compound Name":"355.103@6.9773817","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C27 H39 N7 O4","retention index":"6.9824047","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C27 H39 N7 O4, mfg=78.36, overall=39.18 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(526.3136, 7321.45)(527.3177, 2404.2874)(548.2987, 1016.98)","Frequency":"23","Mass":"525.3067","Compound Name":"C27 H39 N7 O4","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Lindheimerine","retention index":"6.9929986","quantified m/z":"","PubChem ID":"","KEGG ID":"C08695","Alignment Value":"","Annotations":"Lindheimerine [ C22 H31 N O2, mfg=45.96, db=65.40, overall=55.68, CAS ID=68831-67-4, KEGG ID=C08695, METLIN ID=67129 ]","CAS Number":"68831-67-4","ChEBI ID":"","CompositeSpectrum":"(364.22546, 3093.192)(365.2277, 1162.3)","Frequency":"20","Mass":"363.2184","Compound Name":"Lindheimerine","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C34 H55 N3 O10","retention index":"6.961734","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C34 H55 N3 O10, mfg=93.17, overall=93.17 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(666.3955, 10470.582)(667.3994, 3942.805)(668.4074, 1028.04)(688.38257, 1038.496)","Frequency":"35","Mass":"665.39","Compound Name":"C34 H55 N3 O10","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Butoctamide hydrogen succinate","retention index":"6.989814","quantified m/z":"","PubChem ID":"","KEGG ID":"C12946","Alignment Value":"","Annotations":"Butoctamide hydrogen succinate [ C16 H29 N O5, mfg=78.85, db=78.73, overall=78.79, CAS ID=32838-28-1, KEGG ID=C12946, METLIN ID=69512 ]","CAS Number":"32838-28-1","ChEBI ID":"","CompositeSpectrum":"(316.21133, 5242.494)(317.21448, 1220.283)","Frequency":"15","Mass":"315.2044","Compound Name":"Butoctamide hydrogen succinate","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C32 H65 N3 S5","retention index":"6.985573","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C32 H65 N3 S5, mfg=75.45, overall=75.45 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(652.38196, 21719.643)(653.38715, 7903.381)(654.3963, 6442.65)(674.3646, 1613.6858)","Frequency":"30","Mass":"651.3748","Compound Name":"C32 H65 N3 S5","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C28 H47 O8","retention index":"6.9631124","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C28 H47 O8, mfg=96.09, overall=96.09 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(1045.6449, 1664.73)(1046.6423, 1291.32)(512.33417, 27621.703)(513.3368, 7514.749)(514.34, 1914.1193)(515.3446, 463.32)","Frequency":"37","Mass":"511.3269","Compound Name":"C28 H47 O8","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"575.3213@6.9962454","retention index":"6.9962454","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(576.329, 4560.9985)(577.3367, 932.72754)(578.347, 797.51)(558.3181, 5362.2197)(559.32104, 2771.68)(598.3125, 1367.72)(599.3174, 1198.07)(600.3252, 1979.58)","Frequency":"7","Mass":"575.3213","Compound Name":"575.3213@6.9962454","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C27 H41 N7 O + 6.987086","retention index":"6.987086","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C27 H41 N7 O, mfg=81.42, overall=81.42 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(480.34427, 5815.6636)(481.3472, 1778.7219)","Frequency":"27","Mass":"479.337","Compound Name":"C27 H41 N7 O + 6.987086","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C31 H41 N4 O5","retention index":"6.9543667","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C31 H41 N4 O5, mfg=83.55, overall=83.55 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(550.3136, 9720.403)(551.3198, 3672.0122)(552.32776, 1043.885)(572.2981, 3880.3264)(573.3007, 2072.0935)","Frequency":"30","Mass":"549.3063","Compound 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ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(566.3178, 2491.0876)(567.3221, 1092.7933)","Frequency":"4","Mass":"565.3066","Compound Name":"565.3066@6.94053","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Nelfinavir","retention index":"7.0063252","quantified m/z":"","PubChem ID":"","KEGG ID":"C07257","Alignment Value":"","Annotations":"Nelfinavir [ C32 H45 N3 O4 S, mfg=67.82, db=67.81, overall=67.82, CAS ID=159989-64-7, KEGG ID=C07257, METLIN ID=66612 ]","CAS Number":"159989-64-7","ChEBI ID":"","CompositeSpectrum":"(568.3242, 24248.016)(569.3276, 7768.73)(570.3318, 2072.7234)(571.33356, 364.97125)(590.3071, 1708.655)(591.3105, 652.58)","Frequency":"27","Mass":"567.3169","Compound Name":"Nelfinavir","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"727.2809@7.007","retention index":"7.007","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(728.2881, 1568.73)(729.2923, 1052.83)","Frequency":"1","Mass":"727.2809","Compound Name":"727.2809@7.007","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C32 H56 Cl S4","retention index":"7.004837","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C32 H56 Cl S4, mfg=84.18, overall=84.18 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(604.3008, 7422.6924)(605.30414, 2564.0034)(606.3021, 4418.798)(607.3049, 1788.2859)(586.2887, 1506.27)(626.2864, 1251.8)","Frequency":"22","Mass":"603.2933","Compound Name":"C32 H56 Cl S4","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C29 H45 N3 S","retention index":"7.0061436","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C29 H45 N3 S, mfg=68.86, overall=68.86 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(468.34415, 5047.5205)(469.3389, 2253.3901)(470.34, 897.5923)(485.3691, 816.87)(490.32574, 1582.7749)","Frequency":"32","Mass":"467.3366","Compound Name":"C29 H45 N3 S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"131.0943@7.024115","retention index":"7.024115","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(132.10149, 22107.822)(133.1033, 2373.9973)","Frequency":"7","Mass":"131.0943","Compound Name":"131.0943@7.024115","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"583.3608@7.019922","retention index":"7.019922","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(584.36633, 4551.165)(585.3693, 1702.15)(586.3769, 741.70496)","Frequency":"6","Mass":"583.3608","Compound Name":"583.3608@7.019922","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C29 H39 N7 O3","retention index":"7.020624","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C29 H39 N7 O3, mfg=78.43, overall=78.43 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(534.3186, 109543.77)(535.32245, 33910.73)(556.301, 2478.045)(557.305, 1040.2)","Frequency":"36","Mass":"533.3114","Compound Name":"C29 H39 N7 O3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C28 H49 N3 O7","retention index":"7.0247397","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C28 H49 N3 O7, mfg=90.17, overall=90.17 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(540.3649, 9669.854)(541.3685, 2908.06)(542.3707, 1201.0221)(522.35425, 1816.105)(562.34735, 2745.281)(563.3521, 1301.4633)(564.359, 811.0967)","Frequency":"26","Mass":"539.3578","Compound Name":"C28 H49 N3 O7","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C14 H23 N8","retention index":"7.0412974","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C14 H23 N8, mfg=85.92, overall=85.92 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(304.2114, 8154.782)(305.2145, 1550.9817)","Frequency":"19","Mass":"303.2041","Compound Name":"C14 H23 N8","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"DL-2-amino-octanoic acid + 7.0471787","retention index":"7.0471787","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"DL-2-amino-octanoic acid [ C8 H17 N O2, mfg=99.74, db=99.74, overall=99.74, Lipid ID=LMFA01100056, HMP ID=HMDB00991, METLIN ID=74884 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(319.2588, 1387.2)(160.13327, 2743027.8)(161.1367, 239999.75)(162.13821, 22934.12)(163.13695, 2665.0)(182.11641, 2401.3762)(183.11467, 1295.3467)","Frequency":"37","Mass":"159.1259","Compound Name":"DL-2-amino-octanoic acid + 7.0471787","HMP ID":"HMDB00991","Ionization mode":"+","LMP ID":"LMFA01100056"},{"Metabolite":"C37 H63 N3 O6 S2","retention index":"7.019562","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C37 H63 N3 O6 S2, mfg=91.98, overall=91.98 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(710.4222, 9355.503)(711.4266, 3949.535)(712.42975, 1639.7281)(713.43567, 577.18)(727.4479, 689.65)(732.40753, 4263.79)(733.4138, 1801.99)(734.4222, 486.15)","Frequency":"31","Mass":"709.416","Compound Name":"C37 H63 N3 O6 S2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"237.1036@7.046772","retention index":"7.046772","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(238.11125, 3240.2566)(239.1179, 1161.35)(255.1347, 1049.25)","Frequency":"6","Mass":"237.1036","Compound Name":"237.1036@7.046772","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"59.0732@7.0499783","retention index":"7.0499783","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(60.080597, 2002.8867)","Frequency":"3","Mass":"59.0732","Compound Name":"59.0732@7.0499783","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"195.1024@7.051669","retention index":"7.051669","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(196.1093, 14334.635)(197.11249, 2108.815)","Frequency":"4","Mass":"195.1024","Compound Name":"195.1024@7.051669","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C27 H56 N8 O4 S2","retention index":"7.051409","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C27 H56 N8 O4 S2, mfg=86.17, overall=86.17 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(621.39307, 6025.1123)(622.3981, 1887.6151)(623.3992, 965.425)","Frequency":"34","Mass":"620.3858","Compound Name":"C27 H56 N8 O4 S2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"p-Aminobenzoic acid","retention index":"7.046158","quantified m/z":"","PubChem ID":"","KEGG ID":"C00568","Alignment Value":"","Annotations":"p-Aminobenzoic acid [ C7 H7 N O2, mfg=99.68, db=99.68, overall=99.68, CAS ID=150-13-0, KEGG ID=C00568, HMP ID=HMDB01392, METLIN ID=3261 ]","CAS Number":"150-13-0","ChEBI ID":"","CompositeSpectrum":"(138.0549, 588629.1)(139.05814, 43463.31)(140.0638, 4454.8105)(155.0812, 2122.42)(160.03685, 15088.591)(161.03976, 2100.08)","Frequency":"32","Mass":"137.0477","Compound Name":"p-Aminobenzoic acid","HMP ID":"HMDB01392","Ionization mode":"+","LMP ID":""},{"Metabolite":"Heliamine","retention index":"7.0484853","quantified m/z":"","PubChem ID":"","KEGG ID":"C09460","Alignment Value":"","Annotations":"Heliamine [ C11 H15 N O2, mfg=92.85, db=92.85, overall=92.85, CAS ID=1745-07-9, KEGG ID=C09460, METLIN ID=67718 ]","CAS Number":"1745-07-9","ChEBI ID":"","CompositeSpectrum":"(194.1176, 109008.85)(195.12155, 15306.033)(196.11577, 3517.2944)(197.11816, 711.43317)(198.1187, 270.435)(216.1008, 624.8)","Frequency":"34","Mass":"193.1103","Compound Name":"Heliamine","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C25 H O18 S","retention index":"7.051637","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C25 H O18 S, mfg=60.84, overall=60.84 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(621.89465, 3789.3335)(622.89557, 885.63007)","Frequency":"31","Mass":"620.8877","Compound Name":"C25 H O18 S","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"N(alpha)-t-Butoxycarbonyl-L-leucine + 7.0559106","retention index":"7.0559106","quantified m/z":"","PubChem ID":"","KEGG ID":"C04301","Alignment Value":"","Annotations":"N(alpha)-t-Butoxycarbonyl-L-leucine [ C11 H21 N O4, mfg=99.69, db=99.69, overall=99.69, KEGG ID=C04301, METLIN ID=66157 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(232.15456, 413154.44)(233.15773, 54726.363)(234.15984, 6663.4204)(235.16237, 1045.674)(236.162, 275.57)(254.13742, 1430.474)","Frequency":"37","Mass":"231.1473","Compound Name":"N(alpha)-t-Butoxycarbonyl-L-leucine + 7.0559106","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C26 H45 O6","retention index":"7.0499954","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C26 H45 O6, mfg=93.37, overall=93.37 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(454.32864, 7804.6294)(455.33112, 2312.781)(456.33392, 771.89667)(476.3109, 3195.67)(477.312, 1061.58)","Frequency":"35","Mass":"453.3213","Compound Name":"C26 H45 O6","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"259.1604@7.056808","retention index":"7.056808","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(260.1678, 9177.134)(261.1727, 980.0534)","Frequency":"11","Mass":"259.1604","Compound Name":"259.1604@7.056808","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C25 H49 N3 O7 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C28 H46 Cl N2 O4, mfg=70.82, overall=70.82 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(510.3186, 4828.52)(511.32318, 1763.2731)(512.33276, 1529.9)(532.303, 1039.54)","Frequency":"32","Mass":"509.3114","Compound Name":"C28 H46 Cl N2 O4","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C26 H51 N6 O S3","retention index":"7.056361","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C26 H51 N6 O S3, mfg=87.82, overall=87.82 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(560.3338, 16826.188)(561.3376, 5035.3765)(562.34357, 2702.53)(563.3491, 697.39)(542.32166, 1919.115)(543.331, 1849.99)(582.31415, 4242.402)(583.31885, 3609.18)","Frequency":"22","Mass":"559.3264","Compound Name":"C26 H51 N6 O S3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"537.3405@7.040515","retention index":"7.040515","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(538.3483, 17105.139)(539.35266, 4537.5923)(540.3615, 2022.1951)(560.3335, 16087.333)(561.337, 5461.5527)(562.348, 12011.2705)","Frequency":"16","Mass":"537.3405","Compound Name":"537.3405@7.040515","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"727.2811@7.078","retention index":"7.078","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(728.2883, 3523.52)(729.2927, 1675.34)","Frequency":"1","Mass":"727.2811","Compound Name":"727.2811@7.078","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C10 H21 N3 O2","retention index":"7.07679","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C10 H21 N3 O2, mfg=79.63, overall=79.63 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(216.17043, 8336.674)(217.17337, 1479.2483)","Frequency":"24","Mass":"215.1632","Compound Name":"C10 H21 N3 O2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Lentiginosine","retention index":"7.077419","quantified m/z":"","PubChem ID":"","KEGG ID":"C10155","Alignment Value":"","Annotations":"Lentiginosine [ C8 H15 N O2, mfg=87.62, db=87.62, overall=87.62, CAS ID=125279-72-3, KEGG ID=C10155, METLIN ID=68160 ]","CAS Number":"125279-72-3","ChEBI ID":"","CompositeSpectrum":"(158.11739, 154411.92)(159.12077, 14239.765)(175.1434, 1539.24)(180.1003, 2853.22)(181.09995, 1015.125)","Frequency":"32","Mass":"157.1101","Compound Name":"Lentiginosine","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"511.327@7.059204","retention index":"7.059204","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(512.3341, 15400.541)(513.3361, 4183.9053)(514.3403, 1892.3483)","Frequency":"20","Mass":"511.327","Compound Name":"511.327@7.059204","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"L-Leucine","retention 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index":"7.116152","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C31 H50 Cl N2 O S2, mfg=69.38, overall=69.38 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(566.3081, 8918.824)(567.3119, 3733.4397)(568.324, 5334.5146)(569.3266, 2106.25)(570.3389, 618.2)(548.2985, 1787.5033)(549.3019, 899.92004)(588.2929, 1862.175)","Frequency":"16","Mass":"565.3011","Compound Name":"C31 H50 Cl N2 O S2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"1-Aminocyclohexanecarboxylic acid","retention index":"7.1051326","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"1-Aminocyclohexanecarboxylic acid [ C7 H13 N O2, mfg=99.48, db=99.48, overall=99.48, CAS ID=2756-85-6, HMP ID=HMDB02279, METLIN ID=6589 ]","CAS Number":"2756-85-6","ChEBI ID":"","CompositeSpectrum":"(287.1985, 1202.63)(144.1018, 415617.72)(145.10513, 36456.39)(146.11339, 3403.9756)(147.1121, 605.44)(166.08496, 6899.2373)(167.0851, 1363.3317)(168.0736, 812.8867)","Frequency":"32","Mass":"143.0945","Compound Name":"1-Aminocyclohexanecarboxylic acid","HMP ID":"HMDB02279","Ionization mode":"+","LMP ID":""},{"Metabolite":"247.994@7.1363106","retention index":"7.1363106","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(249.00136, 1150.6433)(270.98297, 2966.04)","Frequency":"3","Mass":"247.994","Compound Name":"247.994@7.1363106","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C9 H19 N3 O2","retention index":"7.1060038","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C9 H19 N3 O2, mfg=96.67, overall=96.67 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(202.15482, 21447.592)(203.15735, 2706.1816)(204.15929, 783.6584)","Frequency":"31","Mass":"201.1476","Compound Name":"C9 H19 N3 O2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"289.1524@7.1266785","retention index":"7.1266785","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(290.16013, 11688.521)(291.16364, 2575.1372)(292.16516, 1064.2051)","Frequency":"9","Mass":"289.1524","Compound Name":"289.1524@7.1266785","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"559.3266@7.105367","retention index":"7.105367","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(560.33234, 10639.366)(561.3368, 2800.6382)(562.3374, 1851.9)(563.33203, 880.35)(564.3543, 611.36)(582.31226, 900.445)","Frequency":"5","Mass":"559.3266","Compound Name":"559.3266@7.105367","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"7-Mercaptoheptanoylthreonine","retention index":"7.1226935","quantified m/z":"","PubChem ID":"","KEGG ID":"C16594","Alignment Value":"","Annotations":"7-Mercaptoheptanoylthreonine [ C11 H21 N O4 S, mfg=89.07, db=89.04, overall=89.05, KEGG ID=C16594, METLIN ID=71251 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(264.1266, 10910.547)(265.1299, 1820.8335)(266.1278, 1094.3601)","Frequency":"33","Mass":"263.1192","Compound Name":"7-Mercaptoheptanoylthreonine","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"731.4001@7.1242943","retention index":"7.1242943","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(732.40717, 3171.9797)(733.41705, 1515.7968)","Frequency":"3","Mass":"731.4001","Compound Name":"731.4001@7.1242943","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"587.2859@7.144086","retention index":"7.144086","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(588.2939, 5365.7104)(589.2981, 2184.9084)(590.30695, 2446.795)(591.3113, 445.475)(592.326, 1184.4099)","Frequency":"15","Mass":"587.2859","Compound Name":"587.2859@7.144086","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"521.3464@7.126409","retention index":"7.126409","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(522.3527, 3416.25)(523.3575, 1176.7767)(544.336, 5997.02)(545.3379, 1802.06)","Frequency":"3","Mass":"521.3464","Compound Name":"521.3464@7.126409","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"541.2805@7.1380987","retention index":"7.1380987","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(542.28577, 4480.804)(543.2887, 1606.2888)(544.3019, 4843.21)","Frequency":"10","Mass":"541.2805","Compound Name":"541.2805@7.1380987","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"577.3382@7.1293626","retention index":"7.1293626","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(578.3435, 2099.9968)(579.3491, 1211.4199)(580.3578, 941.93494)(600.3284, 8011.345)(601.3325, 2798.49)(602.336, 4446.21)","Frequency":"3","Mass":"577.3382","Compound Name":"577.3382@7.1293626","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Taxine B","retention index":"7.1898646","quantified m/z":"","PubChem ID":"","KEGG ID":"C19989","Alignment Value":"","Annotations":"Taxine B [ C33 H45 N O8, mfg=89.40, db=89.43, overall=89.42, CAS ID=1361-51-9, KEGG ID=C19989, METLIN ID=73474 ]","CAS Number":"1361-51-9","ChEBI ID":"","CompositeSpectrum":"(584.3194, 18969.26)(585.32263, 6380.278)(586.3261, 1636.4567)(606.30176, 14154.718)(607.3052, 4440.63)","Frequency":"16","Mass":"583.3121","Compound Name":"Taxine B","HMP ID":"","Ionization mode":"+","LMP 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1535.0452)(192.13675, 865.0333)","Frequency":"37","Mass":"189.1227","Compound Name":"C8 H17 N2 O3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"342.036@7.2958136","retention index":"7.2958136","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(343.0432, 1978.6649)","Frequency":"4","Mass":"342.036","Compound Name":"342.036@7.2958136","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"682.3912@7.300772","retention index":"7.300772","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(683.40015, 3212.7974)(684.4053, 1828.43)(685.41235, 1244.43)(705.38116, 1464.2867)(706.3863, 1214.27)","Frequency":"4","Mass":"682.3912","Compound Name":"682.3912@7.300772","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"669.2875@7.2142096","retention index":"7.2142096","quantified 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ID":"","CompositeSpectrum":"(536.29877, 2780.2456)(537.30383, 950.8789)(538.3067, 945.25)(553.332, 725.91)(558.2824, 1408.51)","Frequency":"11","Mass":"535.2909","Compound Name":"535.2909@7.3816295","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C24 H35 O10","retention index":"7.4087524","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C24 H35 O10, mfg=95.10, overall=95.10 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(484.23035, 25868.734)(485.23383, 6240.174)(486.23596, 2207.8064)(487.23834, 542.6)(466.21967, 7131.4487)(467.2229, 1940.4199)(468.23145, 845.72)(506.2127, 2043.7881)(507.2159, 1252.33)","Frequency":"25","Mass":"483.2231","Compound Name":"C24 H35 O10","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C30 H49 O11","retention index":"7.409736","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C30 H49 O11, mfg=97.47, overall=97.47 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(586.3347, 54132.477)(587.33984, 17920.365)(588.342, 4307.495)(589.34045, 1035.8478)(608.3178, 18975.18)(609.3211, 6917.12)(610.3336, 1949.22)","Frequency":"31","Mass":"585.3275","Compound Name":"C30 H49 O11","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C15 H37 N9 S3","retention index":"7.409928","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C15 H37 N9 S3, mfg=82.44, overall=41.22 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(440.24026, 4125.43)(441.24435, 1165.6232)(442.2337, 859.37)(462.22446, 1096.67)","Frequency":"26","Mass":"439.233","Compound Name":"C15 H37 N9 S3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"627.3389@7.43657","retention index":"7.43657","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(628.34393, 1906.9851)(629.3477, 957.48)","Frequency":"2","Mass":"627.3389","Compound Name":"627.3389@7.43657","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"202.1316@7.44014","retention index":"7.44014","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(405.2726, 573.58)(203.13881, 8073.104)(204.14081, 1422.8232)(205.1356, 585.72)","Frequency":"28","Mass":"202.1316","Compound Name":"202.1316@7.44014","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"361.2102@7.461995","retention index":"7.461995","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(362.21735, 1780.845)","Frequency":"2","Mass":"361.2102","Compound Name":"361.2102@7.461995","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Nelfinavir + 7.450638","retention index":"7.450638","quantified m/z":"","PubChem ID":"","KEGG ID":"C07257","Alignment 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mfg=80.08, overall=80.08 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(450.22467, 4051.4014)(451.2289, 1195.2843)","Frequency":"19","Mass":"449.2174","Compound Name":"C23 H27 N7 O3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C24 H33 O9","retention index":"7.473782","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C24 H33 O9, mfg=93.19, overall=93.19 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(466.21964, 14852.197)(467.22327, 4273.385)(468.228, 1456.6721)(469.2355, 288.08)(488.2023, 1726.0549)","Frequency":"30","Mass":"465.2123","Compound Name":"C24 H33 O9","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"345.2152@7.4814754","retention index":"7.4814754","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(346.2225, 2634.39)","Frequency":"2","Mass":"345.2152","Compound Name":"345.2152@7.4814754","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C28 H39 N4 O4","retention index":"7.485068","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C28 H39 N4 O4, mfg=79.57, overall=79.57 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(496.30417, 2934.8867)(497.30814, 914.0375)","Frequency":"24","Mass":"495.2961","Compound Name":"C28 H39 N4 O4","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"618.3347@7.486","retention index":"7.486","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(619.3419, 1942.28)(620.3498, 1037.56)","Frequency":"1","Mass":"618.3347","Compound Name":"618.3347@7.486","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"N2-Acetyl-L-ornithine + 7.505078","retention index":"7.505078","quantified m/z":"","PubChem ID":"","KEGG ID":"C00437","Alignment Value":"","Annotations":"N2-Acetyl-L-ornithine [ C7 H14 N2 O3, mfg=71.63, db=71.63, overall=71.63, CAS ID=2185-16-2, KEGG ID=C00437, METLIN ID=3303 ]","CAS Number":"2185-16-2","ChEBI ID":"","CompositeSpectrum":"(175.10773, 9628.82)(176.1159, 1056.0759)(177.1122, 941.77)(197.09064, 2099.51)(198.09254, 873.39)","Frequency":"18","Mass":"174.1006","Compound Name":"N2-Acetyl-L-ornithine + 7.505078","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"477.9677@7.500159","retention index":"7.500159","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(478.97488, 2494.8652)(479.979, 991.06)","Frequency":"14","Mass":"477.9677","Compound Name":"477.9677@7.500159","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C23 H25 N7 O3","retention index":"7.5076513","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C23 H25 N7 O3, mfg=82.31, overall=82.31 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(448.209, 4954.457)(449.21243, 1402.04)(470.1871, 875.36)","Frequency":"23","Mass":"447.2017","Compound Name":"C23 H25 N7 O3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C43 H52 N10","retention index":"7.4950185","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C43 H52 N10, mfg=67.19, overall=67.19 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(709.44556, 2301.3872)(710.4469, 1153.8322)","Frequency":"24","Mass":"708.4376","Compound Name":"C43 H52 N10","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C10 H13 N8","retention index":"7.5132713","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C10 H13 N8, mfg=74.72, overall=74.72 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(246.13356, 6804.6553)(247.13606, 1484.7822)","Frequency":"28","Mass":"245.1261","Compound Name":"C10 H13 N8","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"381.1719@7.508095","retention 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m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C14 H27 N O S2, mfg=87.63, overall=87.63 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(290.15967, 9879.4375)(291.1621, 1938.6719)(292.1686, 965.19)","Frequency":"37","Mass":"289.1524","Compound Name":"C14 H27 N O S2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"1-Aminocyclohexanecarboxylic acid + 7.5476794","retention index":"7.5476794","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"1-Aminocyclohexanecarboxylic acid [ C7 H13 N O2, mfg=75.39, db=75.38, overall=75.38, CAS ID=2756-85-6, HMP ID=HMDB02279, METLIN ID=6589 ]","CAS Number":"2756-85-6","ChEBI ID":"","CompositeSpectrum":"(144.10191, 11024.709)(145.1038, 1532.6239)","Frequency":"15","Mass":"143.0947","Compound Name":"1-Aminocyclohexanecarboxylic acid + 7.5476794","HMP ID":"HMDB02279","Ionization mode":"+","LMP ID":""},{"Metabolite":"3-Butynoate","retention index":"7.5481524","quantified m/z":"","PubChem ID":"","KEGG ID":"C06144","Alignment Value":"","Annotations":"3-Butynoate [ C4 H4 O2, db=60.79, overall=60.79, CAS ID=2345-51-9, KEGG ID=C06144, METLIN ID=63259 ]","CAS Number":"2345-51-9","ChEBI ID":"","CompositeSpectrum":"(85.028336, 10319.71)(86.031555, 2140.7)","Frequency":"33","Mass":"84.0211","Compound Name":"3-Butynoate","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Methylitaconate + 7.548231","retention index":"7.548231","quantified m/z":"","PubChem ID":"","KEGG ID":"C02295","Alignment Value":"","Annotations":"Methylitaconate [ C6 H8 O4, mfg=63.29, db=63.28, overall=63.29, CAS ID=, KEGG ID=C02295, METLIN ID=63875 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(145.04915, 10492.139)(146.0523, 2012.52)(167.03236, 2237.5015)","Frequency":"31","Mass":"144.0419","Compound Name":"Methylitaconate + 7.548231","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Isopentenyladenine","retention index":"7.5485244","quantified m/z":"","PubChem ID":"","KEGG ID":"C04083","Alignment Value":"","Annotations":"Isopentenyladenine [ C10 H13 N5, mfg=89.65, db=89.64, overall=89.64, KEGG ID=C04083, HMP ID=HMDB02313, METLIN ID=6612 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(407.23822, 4647.069)(408.24246, 2049.036)(429.2204, 5474.12)(204.12317, 9650087.0)(205.12651, 925383.56)(206.12848, 123714.3)(207.13124, 10698.559)(208.13385, 2359.8135)(226.10503, 18632.18)(227.10901, 2136.5732)","Frequency":"37","Mass":"203.1159","Compound Name":"Isopentenyladenine","HMP ID":"HMDB02313","Ionization mode":"+","LMP ID":""},{"Metabolite":"C16 H13 N2 O3","retention index":"7.5475125","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C16 H13 N2 O3, mfg=79.72, overall=79.72 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(282.10028, 7574.5435)(283.1026, 1754.8807)","Frequency":"30","Mass":"281.0929","Compound Name":"C16 H13 N2 O3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C7 H15 N O2","retention index":"7.561096","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C7 H15 N O2, mfg=99.84, overall=99.84 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(146.11763, 598777.94)(147.12071, 45568.965)(148.12227, 4592.9336)","Frequency":"37","Mass":"145.1104","Compound Name":"C7 H15 N O2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"211.0667@7.565759","retention index":"7.565759","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(212.0741, 2928.2468)(213.076, 1268.72)","Frequency":"3","Mass":"211.0667","Compound Name":"211.0667@7.565759","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"94.053@7.574835","retention index":"7.574835","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(95.06021, 7271.1323)(96.06585, 1345.045)(112.08681, 42748.61)(113.08978, 2510.708)","Frequency":"13","Mass":"94.053","Compound Name":"94.053@7.574835","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"N-Acetyl-L-Histidine","retention index":"7.5775366","quantified m/z":"","PubChem ID":"","KEGG ID":"C02997","Alignment Value":"","Annotations":"N-Acetyl-L-Histidine [ C8 H11 N3 O3, mfg=65.55, db=65.53, overall=65.54, CAS ID=2497-02-1, KEGG ID=C02997, METLIN ID=44784 ]","CAS Number":"2/1/2497","ChEBI ID":"","CompositeSpectrum":"(395.1647, 1934.01)(198.08759, 4766.8364)(199.09096, 1017.05664)","Frequency":"13","Mass":"197.0802","Compound Name":"N-Acetyl-L-Histidine","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C36 H57 S4","retention index":"7.575703","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C36 H57 S4, mfg=79.11, overall=79.11 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(618.3395, 4108.584)(619.34296, 1648.8893)(620.3516, 1188.5533)","Frequency":"17","Mass":"617.3327","Compound Name":"C36 H57 S4","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"593.3329@7.587085","retention index":"7.587085","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(594.3403, 5268.0)(595.34827, 2068.4236)(596.3545, 1698.4814)(597.3579, 130.43)(616.3235, 2281.82)(617.3255, 1350.89)","Frequency":"16","Mass":"593.3329","Compound Name":"593.3329@7.587085","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"608.3146@7.587","retention index":"7.587","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(609.3219, 1451.18)(610.3336, 579.12)","Frequency":"1","Mass":"608.3146","Compound Name":"608.3146@7.587","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"128.0583@7.588201","retention 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168360.62)(266.1147, 24920.102)(267.10995, 8098.782)(268.1123, 1246.5992)","Frequency":"37","Mass":"264.1044","Compound Name":"2-(6''-Methylthio)hexylmalic acid","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"5-(1-Hydroxyethyl)-4-methylthiazole","retention index":"7.64864","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"5-(1-Hydroxyethyl)-4-methylthiazole [ C6 H9 N O S, mfg=83.67, db=83.65, overall=83.66, CAS ID=45657-12-3, METLIN ID=1874 ]","CAS Number":"45657-12-3","ChEBI ID":"","CompositeSpectrum":"(144.04735, 9657.49)(145.04893, 1292.3407)(146.04453, 982.26404)","Frequency":"17","Mass":"143.0402","Compound Name":"5-(1-Hydroxyethyl)-4-methylthiazole","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"2-Cyanopyridine","retention index":"7.6488957","quantified m/z":"","PubChem ID":"","KEGG ID":"C02221","Alignment Value":"","Annotations":"2-Cyanopyridine [ C6 H4 N2, mfg=47.48, db=81.55, overall=64.51, CAS ID=100-70-9, KEGG 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]","CAS Number":"3226-65-1","ChEBI ID":"","CompositeSpectrum":"(166.05302, 38621.86)(167.0557, 3485.9724)(168.05226, 3183.0486)(169.057, 536.38)(188.03503, 6820.4463)(189.03801, 1013.8939)(190.0325, 1117.65)","Frequency":"32","Mass":"165.0457","Compound Name":"L-Methionine S-oxide + 7.688807","HMP ID":"HMDB02005","Ionization mode":"+","LMP ID":""},{"Metabolite":"137.095@7.6975284","retention index":"7.6975284","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(138.10217, 8198.742)(139.10165, 1291.815)","Frequency":"4","Mass":"137.095","Compound Name":"137.095@7.6975284","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"131.0692@7.698","retention index":"7.698","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(132.0765, 11830.08)(133.0785, 1072.95)","Frequency":"1","Mass":"131.0692","Compound 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ID":"","Alignment Value":"","Annotations":"PS(14:1(9Z)/0:0) [ C20 H38 N O9 P, db=94.22, overall=47.11, Lipid ID=LMGP03050032, METLIN ID=78859 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(468.2352, 31018.64)(469.2387, 7165.9863)(470.24347, 2532.0527)(471.25497, 524.1225)(490.2174, 6882.789)(491.2213, 3118.0332)(492.21384, 1419.2367)","Frequency":"33","Mass":"467.2279","Compound Name":"PS(14:1(9Z)/0:0)","HMP ID":"","Ionization mode":"+","LMP ID":"LMGP03050032"},{"Metabolite":"275.1367@7.721021","retention index":"7.721021","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(276.14404, 6523.2695)(277.13702, 3834.375)(278.1419, 1033.72)","Frequency":"32","Mass":"275.1367","Compound Name":"275.1367@7.721021","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C8 H17 N O3","retention index":"7.7223306","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment 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ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(360.14148, 6960.1353)(361.14523, 1306.2855)(362.1523, 709.57)(382.12323, 677.61)","Frequency":"18","Mass":"359.134","Compound Name":"359.134@8.060961","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Thr Phe Asp","retention index":"8.075741","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"Thr Phe Asp [ C17 H23 N3 O7, mfg=93.55, db=93.55, overall=93.55, METLIN ID=19476 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(382.16208, 31813.75)(383.16528, 5538.144)(384.16974, 1129.4846)(404.1445, 1367.2699)(405.1477, 850.78)","Frequency":"32","Mass":"381.1548","Compound Name":"Thr Phe Asp","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"195.1366@8.126203","retention index":"8.126203","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(391.28043, 7126.892)(392.2839, 2058.1367)(196.14378, 10792.22)(197.14447, 1001.96)","Frequency":"6","Mass":"195.1366","Compound Name":"195.1366@8.126203","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C21 H35 O3 S2","retention index":"8.139973","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C21 H35 O3 S2, mfg=84.18, overall=84.18 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(400.2092, 5642.014)(401.21146, 1667.4746)(402.21802, 806.8433)(422.1908, 1063.6799)","Frequency":"23","Mass":"399.2018","Compound Name":"C21 H35 O3 S2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"369.1543@8.145372","retention index":"8.145372","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(370.16156, 6088.9795)(371.165, 1309.7207)(372.168, 676.87)","Frequency":"18","Mass":"369.1543","Compound 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mfg=96.03, overall=96.03 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(342.1309, 57234.188)(343.13525, 8552.715)(344.1365, 2245.769)(345.1397, 647.235)(364.11307, 2783.4878)(365.1217, 2235.58)(366.1241, 784.44)","Frequency":"36","Mass":"341.1236","Compound Name":"C16 H21 O8","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"L-isoleucyl-L-proline + 8.420621","retention index":"8.420621","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"L-isoleucyl-L-proline [ C11 H20 N2 O3, mfg=99.24, db=99.24, overall=99.24, HMP ID=HMDB11174, METLIN ID=62022 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(229.15472, 52601.26)(230.1581, 6418.7334)(231.16046, 1192.1011)","Frequency":"36","Mass":"228.1474","Compound Name":"L-isoleucyl-L-proline + 8.420621","HMP ID":"HMDB11174","Ionization mode":"+","LMP ID":""},{"Metabolite":"487.1815@8.412524","retention index":"8.412524","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment 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ID":"","CompositeSpectrum":"(482.21423, 6793.8613)(483.21875, 1975.7766)(504.1983, 1114.01)","Frequency":"18","Mass":"481.207","Compound Name":"C22 H21 N14","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C18 H37 N3 O4 S3","retention index":"8.513063","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C18 H37 N3 O4 S3, mfg=84.98, overall=84.98 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(456.19864, 7598.4565)(457.20215, 1734.4873)(458.21155, 1223.0388)(459.2153, 564.96)(438.1879, 803.91)(478.1802, 979.63)","Frequency":"22","Mass":"455.1916","Compound Name":"C18 H37 N3 O4 S3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Pirbuterol","retention index":"8.521822","quantified m/z":"","PubChem ID":"","KEGG ID":"C07807","Alignment Value":"","Annotations":"Pirbuterol [ C12 H20 N2 O3, mfg=96.33, db=96.33, overall=96.33, CAS ID=38677-81-5, KEGG ID=C07807, METLIN ID=66744 ]","CAS Number":"38677-81-5","ChEBI 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m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(89.10765, 4273.125)","Frequency":"2","Mass":"88.1003","Compound Name":"88.1003@8.622852","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"403.1671@8.659815","retention index":"8.659815","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(404.17444, 16924.348)(405.17673, 4159.8325)(406.17224, 2131.825)(407.1742, 480.21)(426.15668, 9856.649)(427.1599, 4152.55)","Frequency":"4","Mass":"403.1671","Compound Name":"403.1671@8.659815","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"371.1341@8.660931","retention index":"8.660931","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(372.14142, 7243.3853)(373.1449, 1387.1876)(374.1476, 1150.09)(394.1236, 1028.95)","Frequency":"15","Mass":"371.1341","Compound Name":"371.1341@8.660931","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"L-Arginine","retention index":"8.715344","quantified m/z":"","PubChem ID":"","KEGG ID":"C00062","Alignment Value":"","Annotations":"L-Arginine [ C6 H14 N4 O2, mfg=97.16, db=93.06, overall=95.11, CAS ID=74-79-3, KEGG ID=C00062, HMP ID=HMDB00517, METLIN ID=13 ]","CAS Number":"74-79-3","ChEBI ID":"","CompositeSpectrum":"(349.23035, 17870.52)(350.23346, 2860.0103)(351.2341, 784.18)(371.21265, 3900.085)(175.11879, 92057.125)(176.12311, 8439.487)(177.1266, 2020.0898)(178.1259, 459.025)(197.10138, 3101.2856)(198.10446, 1406.6599)","Frequency":"35","Mass":"174.1115","Compound Name":"L-Arginine","HMP ID":"HMDB00517","Ionization mode":"+","LMP ID":""},{"Metabolite":"Noscapine","retention index":"8.678719","quantified m/z":"","PubChem ID":"","KEGG ID":"C09592","Alignment Value":"","Annotations":"Noscapine [ C22 H23 N O7, mfg=68.25, db=68.25, overall=68.25, CAS ID=128-62-1, KEGG ID=C09592, METLIN ID=43280 ]","CAS Number":"128-62-1","ChEBI ID":"","CompositeSpectrum":"(414.152, 9784.754)(415.15594, 2054.9895)(416.16504, 1075.41)(436.13425, 1702.145)","Frequency":"21","Mass":"413.145","Compound Name":"Noscapine","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C10 H18 N4","retention index":"8.7831","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C10 H18 N4, mfg=86.61, overall=86.61 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(195.16023, 10071.844)(196.163, 1442.5385)","Frequency":"36","Mass":"194.153","Compound Name":"C10 H18 N4","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C20 H29 O10","retention index":"8.781829","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C20 H29 O10, mfg=95.57, overall=95.57 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(430.1831, 20212.908)(431.18643, 3862.2615)(432.18863, 1344.725)(412.1726, 970.545)(452.1652, 2526.9998)(453.1693, 1469.16)(454.1821, 456.32)","Frequency":"22","Mass":"429.1759","Compound Name":"C20 H29 O10","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"437.1805@8.860454","retention index":"8.860454","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(438.18802, 4003.57)(439.19235, 1224.215)","Frequency":"3","Mass":"437.1805","Compound Name":"437.1805@8.860454","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Val Ile","retention index":"8.871842","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"Val Ile [ C11 H22 N2 O3, mfg=61.37, db=61.36, overall=61.37, METLIN ID=23923 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(231.17015, 3468.7031)(232.17287, 1046.4786)","Frequency":"19","Mass":"230.163","Compound Name":"Val Ile","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C22 H35 N3 O5 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7912.457)(305.09155, 2077.385)","Frequency":"6","Mass":"282.1027","Compound Name":"282.1027@9.106885","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C8 H17 N5 O S3","retention index":"9.1069975","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C8 H17 N5 O S3, mfg=91.71, overall=45.86 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(296.06573, 16366.366)(297.0681, 2015.3429)(298.06534, 1965.5316)(299.0685, 356.23)","Frequency":"8","Mass":"295.0583","Compound Name":"C8 H17 N5 O S3","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"5-Methylcytidine + 9.106024","retention index":"9.106024","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"5-Methylcytidine [ C10 H15 N3 O5, mfg=88.41, db=85.25, overall=86.83, CAS ID=2140-61-6, HMP ID=HMDB00982, METLIN ID=5919 ]","CAS Number":"2140-61-6","ChEBI ID":"","CompositeSpectrum":"(515.2124, 78089.12)(516.2165, 19156.88)(517.2178, 6574.725)(518.22205, 899.975)(537.1946, 369112.62)(538.19824, 282268.53)(539.2, 61585.125)(540.204, 9112.109)(258.11023, 707437.1)(259.11353, 65181.887)(260.1151, 10904.269)(261.114, 2631.6099)(280.09183, 130588.83)(281.09537, 12262.793)(282.09677, 3727.1555)","Frequency":"37","Mass":"257.1029","Compound Name":"5-Methylcytidine + 9.106024","HMP ID":"HMDB00982","Ionization mode":"+","LMP ID":""},{"Metabolite":"514.205@9.116129","retention index":"9.116129","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(515.21216, 1647.44)(537.1942, 72696.29)(538.19763, 13330.195)(539.19995, 3073.2202)(540.2045, 475.78)","Frequency":"2","Mass":"514.205","Compound Name":"514.205@9.116129","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"Asn-Abu-OH","retention index":"9.107249","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"Asn-Abu-OH [ C13 H15 N3 O7, mfg=42.72, db=72.80, overall=57.76, METLIN ID=65287 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(348.07892, 5280.3594)(349.0822, 1368.304)(350.0864, 628.55)","Frequency":"18","Mass":"347.0717","Compound Name":"Asn-Abu-OH","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"220.0113@9.11466","retention index":"9.11466","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(221.01846, 4323.173)(222.023, 867.72)","Frequency":"4","Mass":"220.0113","Compound Name":"220.0113@9.11466","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C5 H13 N O + 9.106265","retention index":"9.106265","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C5 H13 N O, mfg=99.18, overall=99.18 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(207.2067, 1553.17)(104.10697, 50925.31)(105.110306, 3333.9094)(106.111176, 785.1725)","Frequency":"37","Mass":"103.0997","Compound 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ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(440.17856, 2754.605)(441.18134, 1107.96)","Frequency":"4","Mass":"439.1712","Compound Name":"439.1712@9.229519","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C6 H13 N O + 9.280245","retention index":"9.280245","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C6 H13 N O, mfg=86.31, overall=86.31 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(116.10689, 23754.86)(117.10885, 1571.6462)","Frequency":"35","Mass":"115.0996","Compound Name":"C6 H13 N O + 9.280245","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C8 H20 N2 O","retention index":"9.280586","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C8 H20 N2 O, mfg=99.41, overall=99.41 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(161.16469, 782484.75)(162.16805, 69340.336)(163.17049, 4831.1494)(164.1739, 185.13)(183.1474, 1357.095)","Frequency":"37","Mass":"160.1574","Compound Name":"C8 H20 N2 O","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"D-2-Amino-hexano-6-lactam","retention index":"9.330056","quantified m/z":"","PubChem ID":"","KEGG ID":"C05328","Alignment Value":"","Annotations":"D-2-Amino-hexano-6-lactam [ C6 H12 N2 O, mfg=97.41, db=97.41, overall=97.41, KEGG ID=C05328, METLIN ID=66307 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(129.10216, 48405.297)(130.10503, 3982.0994)(131.11368, 894.78754)(111.0916, 2573.06)","Frequency":"22","Mass":"128.0949","Compound Name":"D-2-Amino-hexano-6-lactam","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C7 H18 N2 O2","retention index":"9.919817","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C7 H18 N2 O2, mfg=83.19, overall=83.19 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(163.1438, 12771.644)(164.14557, 1330.3322)","Frequency":"37","Mass":"162.1366","Compound Name":"C7 H18 N2 O2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"7,8-Diaminononanoate","retention index":"9.950603","quantified m/z":"","PubChem ID":"","KEGG ID":"C01037","Alignment Value":"","Annotations":"7,8-Diaminononanoate [ C9 H20 N2 O2, mfg=94.39, db=94.39, overall=94.39, CAS ID=21738-21-6, KEGG ID=C01037, METLIN ID=3324 ]","CAS Number":"21738-21-6","ChEBI ID":"","CompositeSpectrum":"(189.15968, 21784.914)(190.16263, 2645.6218)(191.16252, 974.954)(211.1427, 1350.54)","Frequency":"36","Mass":"188.1524","Compound Name":"7,8-Diaminononanoate","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C8 H20 N2 O2","retention index":"10.279087","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C8 H20 N2 O2, mfg=99.84, overall=99.84 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(177.15967, 131088.95)(178.16286, 13018.617)(179.16476, 1272.0023)","Frequency":"37","Mass":"176.1524","Compound Name":"C8 H20 N2 O2","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C9 H14 N4","retention index":"10.504826","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"[ C9 H14 N4, mfg=72.08, overall=72.08 ]","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(357.24924, 4759.2397)(358.2521, 1677.3558)(359.2531, 633.63)(179.1284, 5821.728)(180.1314, 1117.87)","Frequency":"17","Mass":"178.1212","Compound Name":"C9 H14 N4","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"184.1215@10.612499","retention index":"10.612499","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment Value":"","Annotations":"","CAS Number":"","ChEBI ID":"","CompositeSpectrum":"(369.24924, 2161.2734)(370.2538, 727.72)(185.1292, 3718.64)","Frequency":"3","Mass":"184.1215","Compound Name":"184.1215@10.612499","HMP ID":"","Ionization mode":"+","LMP ID":""},{"Metabolite":"C8 H20 N2 O3","retention index":"10.729886","quantified m/z":"","PubChem ID":"","KEGG ID":"","Alignment 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}