{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002977","ANALYSIS_ID":"AN004889","VERSION":"1","CREATED_ON":"November 16, 2023, 9:14 am"},

"PROJECT":{"PROJECT_TITLE":"Offline Two-dimensional Liquid Chromatography-Mass Spectrometry for Deep Annotation of the Fecal Metabolome following Fecal Microbiota Transplant","PROJECT_SUMMARY":"In this study, we describe a novel experimental strategy using multidimensional chromatography to facilitate compound identification in untargeted metabolomics. Pooled fecal metabolite extract samples were fractionated using an offline semi-preparative liquid chromatography. The resulting fractions were analyzed by an orthogonal LC-MS/MS method, and the data were searched against commercial, public and local spectral libraries. Multidimensional chromatography yielded more than a 3-fold improvement in identified compounds compared to the typical single-dimensional LC-MS/MS approach, and successfully identified several rare and novel compounds including atypical conjugated bile acid species. Most features identified by the new approach could be matched to features that were detectable, but not identifiable, in the original single-dimensional data. An evaluation of this approach in the context of patients with recurrent Clostridioides difficile infection receiving fecal microbiota transplants is also included. Overall, our approach represents a powerful strategy for deeper annotation of the metabolome that can be implemented with common commercially-available instrumentation, and should be applicable to any dataset requiring deeper annotation of the metabolome.","INSTITUTE":"University of Michigan","DEPARTMENT":"Michigan Compound Identification Development Core","LAST_NAME":"Anderson","FIRST_NAME":"Brady","ADDRESS":"1000 Wall St, Ann Arbor, MI 48105","EMAIL":"anderbra@umich.edu","PHONE":"734-232-8177","FUNDING_SOURCE":"NIH U2CES030164 and P41-GM108538","PUBLICATIONS":"Publication to come later","CONTRIBUTORS":"Alexander Raskind, Rylan Hissong, Michael K. Dougherty, Sarah K. McGill, Ajay Gulati, Casey M. Theriot, Robert T. Kennedy, Charles R. Evans"},

"STUDY":{"STUDY_TITLE":"Offline Two-dimensional Liquid Chromatography-Mass Spectrometry for Deep Annotation of the Fecal Metabolome following Fecal Microbiota Transplant","STUDY_SUMMARY":"In this study, we describe a novel experimental strategy using multidimensional chromatography to facilitate compound identification in untargeted metabolomics. Pooled fecal metabolite extract samples were fractionated using an offline semi-preparative liquid chromatography. The resulting fractions were analyzed by an orthogonal LC-MS/MS method, and the data were searched against commercial, public and local spectral libraries. Multidimensional chromatography yielded more than a 3-fold improvement in identified compounds compared to the typical single-dimensional LC-MS/MS approach, and successfully identified several rare and novel compounds including atypical conjugated bile acid species. Most features identified by the new approach could be matched to features that were detectable, but not identifiable, in the original single-dimensional data. An evaluation of this approach in the context of patients with recurrent Clostridioides difficile infection receiving fecal microbiota transplants is also included. Overall, our approach represents a powerful strategy for deeper annotation of the metabolome that can be implemented with common commercially-available instrumentation, and should be applicable to any dataset requiring deeper annotation of the metabolome.","INSTITUTE":"University of Michigan","DEPARTMENT":"Michigan Compound Identification Development Core","LAST_NAME":"Anderson","FIRST_NAME":"Brady","ADDRESS":"1000 Wall St, Ann Arbor, MI 48105","EMAIL":"anderbra@umich.edu","NUM_GROUPS":"2","TOTAL_SUBJECTS":"8","PUBLICATIONS":"Publication to come later","PHONE":"734-232-8177"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606","AGE_OR_AGE_RANGE":"61.1 +/- 15.2","GENDER":"Male and female","HUMAN_LIFESTYLE_FACTORS":"Unsuccessful antibiotic treatment for recurrent C.difficile infection","HUMAN_MEDICATIONS":"Vancomycin, Metronidazole, Fidaxomicin, probiotic"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"R3",
"Sample ID":"CSH_R3_Pre_FMT_Pos",
"Factors":{"Concentration":"2x","FMT":"Pre","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_1201_CDiff_CSH_2x_5uL_20min_R3_1_Pos_MS1.mzML"}
},
{
"Subject ID":"R3",
"Sample ID":"CSH_R3_Post_FMT_Pos",
"Factors":{"Concentration":"2x","FMT":"Post","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_1201_CDiff_CSH_2x_5uL_20min_R3_2_Pos_MS1.mzML"}
},
{
"Subject ID":"R4",
"Sample ID":"CSH_R4_Pre_FMT_Pos",
"Factors":{"Concentration":"2x","FMT":"Pre","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_1201_CDiff_CSH_2x_5uL_20min_R4_1_Pos_MS1.mzML"}
},
{
"Subject ID":"R4",
"Sample ID":"CSH_R4_Post_FMT_Pos",
"Factors":{"Concentration":"2x","FMT":"Post","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_1201_CDiff_CSH_2x_5uL_20min_R4_2_Pos_MS1.mzML"}
},
{
"Subject ID":"R7",
"Sample ID":"CSH_R7_Pre_FMT_Pos",
"Factors":{"Concentration":"2x","FMT":"Pre","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_1201_CDiff_CSH_2x_5uL_20min_R7_1_Pos_MS1.mzML"}
},
{
"Subject ID":"R7",
"Sample ID":"CSH_R7_Post_FMT_Pos",
"Factors":{"Concentration":"2x","FMT":"Post","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_1201_CDiff_CSH_2x_5uL_20min_R7_2_Pos_MS1.mzML"}
},
{
"Subject ID":"R8",
"Sample ID":"CSH_R8_Pre_FMT_Pos",
"Factors":{"Concentration":"2x","FMT":"Pre","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_1201_CDiff_CSH_2x_5uL_20min_R8_1_Pos_MS1.mzML"}
},
{
"Subject ID":"R8",
"Sample ID":"CSH_R8_Post_FMT_Pos",
"Factors":{"Concentration":"2x","FMT":"Post","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_1201_CDiff_CSH_2x_5uL_20min_R8_2_Pos_MS1.mzML"}
},
{
"Subject ID":"R9",
"Sample ID":"CSH_R9_Pre_FMT_Pos",
"Factors":{"Concentration":"2x","FMT":"Pre","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_1201_CDiff_CSH_2x_5uL_20min_R9_1_Pos_MS1.mzML"}
},
{
"Subject ID":"R9",
"Sample ID":"CSH_R9_Post_FMT_Pos",
"Factors":{"Concentration":"2x","FMT":"Post","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_1201_CDiff_CSH_2x_5uL_20min_R9_2_Pos_MS1.mzML"}
},
{
"Subject ID":"R12",
"Sample ID":"CSH_R12_Pre_FMT_Pos",
"Factors":{"Concentration":"2x","FMT":"Pre","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_1201_CDiff_CSH_2x_5uL_20min_R12_1_Pos_MS1.mzML"}
},
{
"Subject ID":"R12",
"Sample ID":"CSH_R12_Post_FMT_Pos",
"Factors":{"Concentration":"2x","FMT":"Post","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_1201_CDiff_CSH_2x_5uL_20min_R12_2_Pos_MS1.mzML"}
},
{
"Subject ID":"R13",
"Sample ID":"CSH_R13_Pre_FMT_Pos",
"Factors":{"Concentration":"2x","FMT":"Pre","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_1201_CDiff_CSH_2x_5uL_20min_R13_1_Pos_MS1.mzML"}
},
{
"Subject ID":"R13",
"Sample ID":"CSH_R13_Post_FMT_Pos",
"Factors":{"Concentration":"2x","FMT":"Post","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_1201_CDiff_CSH_2x_5uL_20min_R13_2_Pos_MS1.mzML"}
},
{
"Subject ID":"R14",
"Sample ID":"CSH_R14_Pre_FMT_Pos",
"Factors":{"Concentration":"2x","FMT":"Pre","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_1201_CDiff_CSH_2x_5uL_20min_R14_1_Pos_MS1.mzML"}
},
{
"Subject ID":"R14",
"Sample ID":"CSH_R14_Post_FMT_Pos",
"Factors":{"Concentration":"2x","FMT":"Post","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_1201_CDiff_CSH_2x_5uL_20min_R14_2_Pos_MS1.mzML"}
},
{
"Subject ID":"N/A",
"Sample ID":"CSH_Blank_Pos_01",
"Factors":{"Concentration":"N/A","FMT":"N/A","Sample type":"Blank"},
"Additional sample data":{"RAW_FILE_NAME":"2022_1201_CDiff_CSH_Blank_Pos_MS1_01.mzML"}
},
{
"Subject ID":"N/A",
"Sample ID":"CSH_Blank_Pos_02",
"Factors":{"Concentration":"N/A","FMT":"N/A","Sample type":"Blank"},
"Additional sample data":{"RAW_FILE_NAME":"2022_1201_CDiff_CSH_Blank_Pos_MS1_02.mzML"}
},
{
"Subject ID":"N/A",
"Sample ID":"CSH_Blank_Pos_03",
"Factors":{"Concentration":"N/A","FMT":"N/A","Sample type":"Blank"},
"Additional sample data":{"RAW_FILE_NAME":"2022_1130_CDiff_CSH_Blank_Pos_MS1_02.mzML"}
},
{
"Subject ID":"R3",
"Sample ID":"CSH_R3_Pre_FMT_Neg",
"Factors":{"Concentration":"2x","FMT":"Pre","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_1201_CDiff_CSH_2x_5uL_20min_R3_1_Neg_MS1.mzML"}
},
{
"Subject ID":"R3",
"Sample ID":"CSH_R3_Post_FMT_Neg",
"Factors":{"Concentration":"2x","FMT":"Post","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_1201_CDiff_CSH_2x_5uL_20min_R3_2_Neg_MS1.mzML"}
},
{
"Subject ID":"R4",
"Sample ID":"CSH_R4_Pre_FMT_Neg",
"Factors":{"Concentration":"2x","FMT":"Pre","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_1201_CDiff_CSH_2x_5uL_20min_R4_1_Neg_MS1.mzML"}
},
{
"Subject ID":"R4",
"Sample ID":"CSH_R4_Post_FMT_Neg",
"Factors":{"Concentration":"2x","FMT":"Post","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_1201_CDiff_CSH_2x_5uL_20min_R4_2_Neg_MS1.mzML"}
},
{
"Subject ID":"R7",
"Sample ID":"CSH_R7_Pre_FMT_Neg",
"Factors":{"Concentration":"2x","FMT":"Pre","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_1201_CDiff_CSH_2x_5uL_20min_R7_1_Neg_MS1.mzML"}
},
{
"Subject ID":"R7",
"Sample ID":"CSH_R7_Post_FMT_Neg",
"Factors":{"Concentration":"2x","FMT":"Post","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_1201_CDiff_CSH_2x_5uL_20min_R7_2_Neg_MS1.mzML"}
},
{
"Subject ID":"R8",
"Sample ID":"CSH_R8_Pre_FMT_Neg",
"Factors":{"Concentration":"2x","FMT":"Pre","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_1201_CDiff_CSH_2x_5uL_20min_R8_1_Neg_MS1.mzML"}
},
{
"Subject ID":"R8",
"Sample ID":"CSH_R8_Post_FMT_Neg",
"Factors":{"Concentration":"2x","FMT":"Post","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_1201_CDiff_CSH_2x_5uL_20min_R8_2_Neg_MS1.mzML"}
},
{
"Subject ID":"R9",
"Sample ID":"CSH_R9_Pre_FMT_Neg",
"Factors":{"Concentration":"2x","FMT":"Pre","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_1201_CDiff_CSH_2x_5uL_20min_R9_1_Neg_MS1.mzML"}
},
{
"Subject ID":"R9",
"Sample ID":"CSH_R9_Post_FMT_Neg",
"Factors":{"Concentration":"2x","FMT":"Post","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_1201_CDiff_CSH_2x_5uL_20min_R9_2_Neg_MS1.mzML"}
},
{
"Subject ID":"R12",
"Sample ID":"CSH_R12_Pre_FMT_Neg",
"Factors":{"Concentration":"2x","FMT":"Pre","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_1201_CDiff_CSH_2x_5uL_20min_R12_1_Neg_MS1.mzML"}
},
{
"Subject ID":"R12",
"Sample ID":"CSH_R12_Post_FMT_Neg",
"Factors":{"Concentration":"2x","FMT":"Post","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_1201_CDiff_CSH_2x_5uL_20min_R12_2_Neg_MS1.mzML"}
},
{
"Subject ID":"R13",
"Sample ID":"CSH_R13_Pre_FMT_Neg",
"Factors":{"Concentration":"2x","FMT":"Pre","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_1201_CDiff_CSH_2x_5uL_20min_R13_1_Neg_MS1.mzML"}
},
{
"Subject ID":"R13",
"Sample ID":"CSH_R13_Post_FMT_Neg",
"Factors":{"Concentration":"2x","FMT":"Post","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_1201_CDiff_CSH_2x_5uL_20min_R13_2_Neg_MS1.mzML"}
},
{
"Subject ID":"R14",
"Sample ID":"CSH_R14_Pre_FMT_Neg",
"Factors":{"Concentration":"2x","FMT":"Pre","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_1201_CDiff_CSH_2x_5uL_20min_R14_1_Neg_MS1.mzML"}
},
{
"Subject ID":"R14",
"Sample ID":"CSH_R14_Post_FMT_Neg",
"Factors":{"Concentration":"2x","FMT":"Post","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_1201_CDiff_CSH_2x_5uL_20min_R14_2_Neg_MS1.mzML"}
},
{
"Subject ID":"N/A",
"Sample ID":"CSH_Blank_Neg_01",
"Factors":{"Concentration":"N/A","FMT":"N/A","Sample type":"Blank"},
"Additional sample data":{"RAW_FILE_NAME":"2022_1201_CDiff_CSH_Blank_Neg_MS1_01.mzML"}
},
{
"Subject ID":"N/A",
"Sample ID":"CSH_Blank_Neg_02",
"Factors":{"Concentration":"N/A","FMT":"N/A","Sample type":"Blank"},
"Additional sample data":{"RAW_FILE_NAME":"2022_1130_CDiff_CSH_Blank_Neg_MS1_01.mzML"}
},
{
"Subject ID":"N/A",
"Sample ID":"CSH_Blank_Neg_03",
"Factors":{"Concentration":"N/A","FMT":"N/A","Sample type":"Blank"},
"Additional sample data":{"RAW_FILE_NAME":"2022_0801_Neg_Blank_MS1_01.mzML"}
},
{
"Subject ID":"R3",
"Sample ID":"HILIC_R3_Pre_FMT_Pos",
"Factors":{"Concentration":"0.5x","FMT":"Pre","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_0513_CDiff_HILIC_05x_5uL_20min_R3_1_Pos_MS1.mzML"}
},
{
"Subject ID":"R3",
"Sample ID":"HILIC_R3_Post_FMT_Pos",
"Factors":{"Concentration":"0.5x","FMT":"Post","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_0513_CDiff_HILIC_05x_5uL_20min_R3_2_Pos_MS1.mzML"}
},
{
"Subject ID":"R4",
"Sample ID":"HILIC_R4_Pre_FMT_Pos",
"Factors":{"Concentration":"0.5x","FMT":"Pre","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_0513_CDiff_HILIC_05x_5uL_20min_R4_1_Pos_MS1.mzML"}
},
{
"Subject ID":"R4",
"Sample ID":"HILIC_R4_Post_FMT_Pos",
"Factors":{"Concentration":"0.5x","FMT":"Post","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_0513_CDiff_HILIC_05x_5uL_20min_R4_2_Pos_MS1.mzML"}
},
{
"Subject ID":"R7",
"Sample ID":"HILIC_R7_Pre_FMT_Pos",
"Factors":{"Concentration":"0.5x","FMT":"Pre","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_0513_CDiff_HILIC_05x_5uL_20min_R7_1_Pos_MS1.mzML"}
},
{
"Subject ID":"R7",
"Sample ID":"HILIC_R7_Post_FMT_Pos",
"Factors":{"Concentration":"0.5x","FMT":"Post","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_0513_CDiff_HILIC_05x_5uL_20min_R7_2_Pos_MS1.mzML"}
},
{
"Subject ID":"R8",
"Sample ID":"HILIC_R8_Pre_FMT_Pos",
"Factors":{"Concentration":"0.5x","FMT":"Pre","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_0513_CDiff_HILIC_05x_5uL_20min_R8_1_Pos_MS1.mzML"}
},
{
"Subject ID":"R8",
"Sample ID":"HILIC_R8_Post_FMT_Pos",
"Factors":{"Concentration":"0.5x","FMT":"Post","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_0513_CDiff_HILIC_05x_5uL_20min_R8_2_Pos_MS1.mzML"}
},
{
"Subject ID":"R9",
"Sample ID":"HILIC_R9_Pre_FMT_Pos",
"Factors":{"Concentration":"0.5x","FMT":"Pre","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_0513_CDiff_HILIC_05x_5uL_20min_R9_1_Pos_MS1.mzML"}
},
{
"Subject ID":"R9",
"Sample ID":"HILIC_R9_Post_FMT_Pos",
"Factors":{"Concentration":"0.5x","FMT":"Post","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_0513_CDiff_HILIC_05x_5uL_20min_R9_2_Pos_MS1.mzML"}
},
{
"Subject ID":"R12",
"Sample ID":"HILIC_R12_Pre_FMT_Pos",
"Factors":{"Concentration":"0.5x","FMT":"Pre","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_0513_CDiff_HILIC_05x_5uL_20min_R12_1_Pos_MS1.mzML"}
},
{
"Subject ID":"R12",
"Sample ID":"HILIC_R12_Post_FMT_Pos",
"Factors":{"Concentration":"0.5x","FMT":"Post","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_0513_CDiff_HILIC_05x_5uL_20min_R12_2_Pos_MS1.mzML"}
},
{
"Subject ID":"R13",
"Sample ID":"HILIC_R13_Pre_FMT_Pos",
"Factors":{"Concentration":"0.5x","FMT":"Pre","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_0513_CDiff_HILIC_05x_5uL_20min_R13_1_Pos_MS1.mzML"}
},
{
"Subject ID":"R13",
"Sample ID":"HILIC_R13_Post_FMT_Pos",
"Factors":{"Concentration":"0.5x","FMT":"Post","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_0513_CDiff_HILIC_05x_5uL_20min_R13_2_Pos_MS1.mzML"}
},
{
"Subject ID":"R14",
"Sample ID":"HILIC_R14_Pre_FMT_Pos",
"Factors":{"Concentration":"0.5x","FMT":"Pre","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_0513_CDiff_HILIC_05x_5uL_20min_R14_1_Pos_MS1.mzML"}
},
{
"Subject ID":"R14",
"Sample ID":"HILIC_R14_Post_FMT_Pos",
"Factors":{"Concentration":"0.5x","FMT":"Post","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_0513_CDiff_HILIC_05x_5uL_20min_R14_2_Pos_MS1.mzML"}
},
{
"Subject ID":"N/A",
"Sample ID":"HILIC_Blank_Pos_01",
"Factors":{"Concentration":"N/A","FMT":"N/A","Sample type":"Blank"},
"Additional sample data":{"RAW_FILE_NAME":"2022_0513_CDiff_HILIC_Blank_Pos_MS1_01.mzML"}
},
{
"Subject ID":"N/A",
"Sample ID":"HILIC_Blank_Pos_02",
"Factors":{"Concentration":"N/A","FMT":"N/A","Sample type":"Blank"},
"Additional sample data":{"RAW_FILE_NAME":"2022_0513_CDiff_HILIC_Blank_Pos_MS1_02.mzML"}
},
{
"Subject ID":"N/A",
"Sample ID":"HILIC_Blank_Pos_03",
"Factors":{"Concentration":"N/A","FMT":"N/A","Sample type":"Blank"},
"Additional sample data":{"RAW_FILE_NAME":"2022_0513_CDiff_HILIC_Blank_Pos_MS1_03.mzML"}
},
{
"Subject ID":"R3",
"Sample ID":"HILIC_R3_Pre_FMT_Neg",
"Factors":{"Concentration":"0.5x","FMT":"Pre","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_0513_CDiff_HILIC_05x_5uL_20min_R3_1_Neg_MS1.mzML"}
},
{
"Subject ID":"R3",
"Sample ID":"HILIC_R3_Post_FMT_Neg",
"Factors":{"Concentration":"0.5x","FMT":"Post","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_0513_CDiff_HILIC_05x_5uL_20min_R3_2_Neg_MS1.mzML"}
},
{
"Subject ID":"R4",
"Sample ID":"HILIC_R4_Pre_FMT_Neg",
"Factors":{"Concentration":"0.5x","FMT":"Pre","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_0513_CDiff_HILIC_05x_5uL_20min_R4_1_Neg_MS1.mzML"}
},
{
"Subject ID":"R4",
"Sample ID":"HILIC_R4_Post_FMT_Neg",
"Factors":{"Concentration":"0.5x","FMT":"Post","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_0513_CDiff_HILIC_05x_5uL_20min_R4_2_Neg_MS1.mzML"}
},
{
"Subject ID":"R7",
"Sample ID":"HILIC_R7_Pre_FMT_Neg",
"Factors":{"Concentration":"0.5x","FMT":"Pre","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_0513_CDiff_HILIC_05x_5uL_20min_R7_1_Neg_MS1.mzML"}
},
{
"Subject ID":"R7",
"Sample ID":"HILIC_R7_Post_FMT_Neg",
"Factors":{"Concentration":"0.5x","FMT":"Post","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_0513_CDiff_HILIC_05x_5uL_20min_R7_2_Neg_MS1.mzML"}
},
{
"Subject ID":"R8",
"Sample ID":"HILIC_R8_Pre_FMT_Neg",
"Factors":{"Concentration":"0.5x","FMT":"Pre","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_0513_CDiff_HILIC_05x_5uL_20min_R8_1_Neg_MS1.mzML"}
},
{
"Subject ID":"R8",
"Sample ID":"HILIC_R8_Post_FMT_Neg",
"Factors":{"Concentration":"0.5x","FMT":"Post","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_0513_CDiff_HILIC_05x_5uL_20min_R8_2_Neg_MS1.mzML"}
},
{
"Subject ID":"R9",
"Sample ID":"HILIC_R9_Pre_FMT_Neg",
"Factors":{"Concentration":"0.5x","FMT":"Pre","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_0513_CDiff_HILIC_05x_5uL_20min_R9_1_Neg_MS1.mzML"}
},
{
"Subject ID":"R9",
"Sample ID":"HILIC_R9_Post_FMT_Neg",
"Factors":{"Concentration":"0.5x","FMT":"Post","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_0513_CDiff_HILIC_05x_5uL_20min_R9_2_Neg_MS1.mzML"}
},
{
"Subject ID":"R12",
"Sample ID":"HILIC_R12_Pre_FMT_Neg",
"Factors":{"Concentration":"0.5x","FMT":"Pre","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_0513_CDiff_HILIC_05x_5uL_20min_R12_1_Neg_MS1.mzML"}
},
{
"Subject ID":"R12",
"Sample ID":"HILIC_R12_Post_FMT_Neg",
"Factors":{"Concentration":"0.5x","FMT":"Post","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_0513_CDiff_HILIC_05x_5uL_20min_R12_2_Neg_MS1.mzML"}
},
{
"Subject ID":"R13",
"Sample ID":"HILIC_R13_Pre_FMT_Neg",
"Factors":{"Concentration":"0.5x","FMT":"Pre","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_0513_CDiff_HILIC_05x_5uL_20min_R13_1_Neg_MS1.mzML"}
},
{
"Subject ID":"R13",
"Sample ID":"HILIC_R13_Post_FMT_Neg",
"Factors":{"Concentration":"0.5x","FMT":"Post","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_0513_CDiff_HILIC_05x_5uL_20min_R13_2_Neg_MS1.mzML"}
},
{
"Subject ID":"R14",
"Sample ID":"HILIC_R14_Pre_FMT_Neg",
"Factors":{"Concentration":"0.5x","FMT":"Pre","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_0513_CDiff_HILIC_05x_5uL_20min_R14_1_Neg_MS1_Redo.mzML"}
},
{
"Subject ID":"R14",
"Sample ID":"HILIC_R14_Post_FMT_Neg",
"Factors":{"Concentration":"0.5x","FMT":"Post","Sample type":"Fecal matter"},
"Additional sample data":{"RAW_FILE_NAME":"2022_0513_CDiff_HILIC_05x_5uL_20min_R14_2_Neg_MS1_Redo.mzML"}
},
{
"Subject ID":"N/A",
"Sample ID":"HILIC_Blank_Neg_01",
"Factors":{"Concentration":"N/A","FMT":"N/A","Sample type":"Blank"},
"Additional sample data":{"RAW_FILE_NAME":"2022_0513_CDiff_HILIC_Blank_Neg_MS1_01.mzML"}
},
{
"Subject ID":"N/A",
"Sample ID":"HILIC_Blank_Neg_02",
"Factors":{"Concentration":"N/A","FMT":"N/A","Sample type":"Blank"},
"Additional sample data":{"RAW_FILE_NAME":"2022_0513_CDiff_HILIC_Blank_Neg_MS1_02.mzML"}
},
{
"Subject ID":"N/A",
"Sample ID":"HILIC_Blank_Neg_03",
"Factors":{"Concentration":"N/A","FMT":"N/A","Sample type":"Blank"},
"Additional sample data":{"RAW_FILE_NAME":"2022_0513_CDiff_HILIC_Blank_Neg_MS1_04.mzML"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"All participants were enrolled under IRB #16-2283 at the University of North Carolina Hospital. Fecal samples were collected pre-FMT and six months post-FMT for eight patients with prior unsuccessful antibiotic treatment for C. diff. infection. Fecal samples were aliquoted into Eppendorf tubes and stored at -80 ºC until extraction.","SAMPLE_TYPE":"Feces","COLLECTION_METHOD":"Colonic flush","STORAGE_CONDITIONS":"-80℃"},

"TREATMENT":{"TREATMENT_SUMMARY":"Fecal samples were collected pre-FMT and six months post-FMT for eight patients with prior unsuccessful antibiotic treatment for C. diff. infection. Participants had received previous therapies including metronidazole, vancomycin short course, vancomycin taper, fidaxomicin, or a probiotic prior to FMT.","TREATMENT":"Fecal microbiota transplant (FMT)"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Fecal samples were weighed into pre-tared 2 mL Precellys (Bertin Corp.) compatible vials, and one 2.8 mm stainless steel bead was added to aid homogenization. Fecal matter was homogenized using a Precellys Evolution by two 20 s cycles separated by a 30 s break. Extraction solvent was used at a ratio of 1 mL per 5 g feces and was comprised of 1:1:1 methanol:acetonitrile:acetone containing 10 uM of D3-creatine, D10-isoleucine, D2-biotin, D5-tryptophan, D3-caffeine, D3-octanoylcarnitine, D3-palmitoylcarnitine, D4-deoxycholic acid, D4-cholic acid, and D7-arginine as internal standards. Following extraction, samples were centrifuged for 10 min at 17,000 rpm. 100 uL aliquots of supernatant were transferred to Eppendorf vials, dried under a gentle stream of nitrogen, and stored at -80 ºC. On the day of analysis, the dried extracts were reconstituted in 85:15 acetonitrile:water for HILIC analysis or 9:1 water:methanol for RPLC analysis with volumes as described below. Pooled samples were prepared by combining equal volumes of reconstituted fecal matter extracts from all subjects.","PROCESSING_STORAGE_CONDITIONS":"On ice","EXTRACTION_METHOD":"1 g feces / 5 mL of 1:1:1 methanol:acetonitirle:acetone","EXTRACT_STORAGE":"4℃","SAMPLE_RESUSPENSION":"9:1 Water:Methanol for Reversed phase - CSH; 85:15 acetonitrile:water for HILIC"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"Individual subject samples, fractionated and unfractionated pooled samples, and analytical standards were analyzed by HILIC (Waters BEH Amide, 2.1 x 100 mm, 1.7 um) and RPLC at high pH (Waters Charged-Surface Hybrid [CSH] C18, 2.1 x 100 mm, 1.7 um) in both positive and negative ion modes on a Thermo Vanquish Horizon LC coupled to an Orbitrap ID-X mass spectrometer. For CSH separations, mobile phase A consisted of water with 10 mM ammonium acetate plus 0.025% ammonium hydroxide (v/v) and mobile phase B was methanol with the same additives. CSH separations utilized the following gradient: 0 min 0% B, 0-5 min 60% B; 5-13 min 99% B; 13-17 min 99% B; 17-17.1 min 0% B; 17-20 min 0% B.","CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"Thermo Vanquish","COLUMN_NAME":"Waters ACQUITY UPLC CSH C18 (100 x 2.1mm,1.7um)","SOLVENT_A":"100% water; 10 mM ammonium acetate; 0.025% ammonium hydroxide (v/v)","SOLVENT_B":"100% methanol; 10 mM ammonium acetate; 0.025% ammonium hydroxide (v/v)","FLOW_GRADIENT":"0 min 0% B, 0-5 min 60% B; 5-13 min 99% B; 13-17 min 99% B; 17-17.1 min 0% B; 17-20 min 0% B","FLOW_RATE":"0.45 mL/min","COLUMN_TEMPERATURE":"55","WASHING_BUFFER":"85:15 acetonitrile:water"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS","DETECTOR_TYPE":"Orbitrap","DATA_FORMAT":".RAW"},

"MS":{"INSTRUMENT_NAME":"Thermo Orbitrap ID-X tribrid","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"POSITIVE","MS_COMMENTS":"Mass spectrometer settings were as follows: sheath gas, 40; aux gas, 10; sweep gas, 1; ion transfer tube temp, 325 ºC; vaporizer temp, 300 ºC; orbitrap resolution. 120000; scan range, 70-800 m/z; RF lens, 45%; normalized AGC target, 25%; maximum injection time, auto; microscans, 1; data type, profile; internal mass calibration, EASY-ICTM. Positive ion spray voltage was set to 3200 V. Instrument settings for MS1 and MS/MS methods were identical, except orbitrap resolution was decreased to maximize MS/MS spectra collection. The data-dependent MS/MS methods utilized the following settings: full scan orbitrap resolution, 60000; intensity threshold, 1.0x104; dynamic exclusion properties; exclusion duration 3 seconds (exclude after 1 time with +/- 5 ppm); isolation mode, quadrupole; isolation window, 1.2 m/z; activation type, HCD; collision energy mode, assisted; collision energies, 20, 40, and 80%; detector type, orbitrap; orbitrap resolution, 30000; normalized AGC target, 20%; maximum injection time, 54 ms; microscans, 1; data type, centroid; cycle time, 1.2 s.","CAPILLARY_TEMPERATURE":"325","COLLISION_ENERGY":"20, 40, 80","COLLISION_GAS":"N2","DRY_GAS_FLOW":"Sheath: 40, Aux: 10, Sweep: 1","FRAGMENTATION_METHOD":"Assisted","ION_SOURCE_TEMPERATURE":"300","ION_SPRAY_VOLTAGE":"+3200","IONIZATION":"Positive","MASS_ACCURACY":"120,000","AUTOMATIC_GAIN_CONTROL":"45%"},

"MS_METABOLITE_DATA":{
"Units":"Peak area",

"Data":[{"Metabolite":"ORNITHINE","CSH_R3_Pre_FMT_Pos":"1742475","CSH_R3_Post_FMT_Pos":"10723025","CSH_R4_Pre_FMT_Pos":"11944738","CSH_R4_Post_FMT_Pos":"237159","CSH_R7_Pre_FMT_Pos":"7057908","CSH_R7_Post_FMT_Pos":"59285","CSH_R8_Pre_FMT_Pos":"8183604","CSH_R8_Post_FMT_Pos":"430501","CSH_R9_Pre_FMT_Pos":"9272394","CSH_R9_Post_FMT_Pos":"1689068","CSH_R12_Pre_FMT_Pos":"22991","CSH_R12_Post_FMT_Pos":"399859","CSH_R13_Pre_FMT_Pos":"2148180","CSH_R13_Post_FMT_Pos":"666937","CSH_R14_Pre_FMT_Pos":"14165505","CSH_R14_Post_FMT_Pos":"2325602","CSH_Blank_Pos_01":"12911","CSH_Blank_Pos_02":"18247","CSH_Blank_Pos_03":"17397"},{"Metabolite":"RIBOFLAVIN","CSH_R3_Pre_FMT_Pos":"163363","CSH_R3_Post_FMT_Pos":"12759994","CSH_R4_Pre_FMT_Pos":"1630596","CSH_R4_Post_FMT_Pos":"21957996544","CSH_R7_Pre_FMT_Pos":"10541333","CSH_R7_Post_FMT_Pos":"1145062","CSH_R8_Pre_FMT_Pos":"691469","CSH_R8_Post_FMT_Pos":"2436171","CSH_R9_Pre_FMT_Pos":"2417777","CSH_R9_Post_FMT_Pos":"123190","CSH_R12_Pre_FMT_Pos":"659311","CSH_R12_Post_FMT_Pos":"30544732","CSH_R13_Pre_FMT_Pos":"253042","CSH_R13_Post_FMT_Pos":"11873291","CSH_R14_Pre_FMT_Pos":"12324","CSH_R14_Post_FMT_Pos":"5607246","CSH_Blank_Pos_01":"13460","CSH_Blank_Pos_02":"14982","CSH_Blank_Pos_03":"12324"},{"Metabolite":"N-METHYLTYRAMINE","CSH_R3_Pre_FMT_Pos":"2298040","CSH_R3_Post_FMT_Pos":"2346291","CSH_R4_Pre_FMT_Pos":"624954","CSH_R4_Post_FMT_Pos":"2345430","CSH_R7_Pre_FMT_Pos":"1145965","CSH_R7_Post_FMT_Pos":"96908432","CSH_R8_Pre_FMT_Pos":"5500400","CSH_R8_Post_FMT_Pos":"5419632","CSH_R9_Pre_FMT_Pos":"2517038","CSH_R9_Post_FMT_Pos":"282885952","CSH_R12_Pre_FMT_Pos":"1265415","CSH_R12_Post_FMT_Pos":"1307907","CSH_R13_Pre_FMT_Pos":"1152300","CSH_R13_Post_FMT_Pos":"1881572","CSH_R14_Pre_FMT_Pos":"3063314","CSH_R14_Post_FMT_Pos":"1904408","CSH_Blank_Pos_01":"1044930","CSH_Blank_Pos_02":"671853","CSH_Blank_Pos_03":"1437354"},{"Metabolite":"DL-THREONINE","CSH_R3_Pre_FMT_Pos":"26460092","CSH_R3_Post_FMT_Pos":"23018496","CSH_R4_Pre_FMT_Pos":"5198646","CSH_R4_Post_FMT_Pos":"71635848","CSH_R7_Pre_FMT_Pos":"183441456","CSH_R7_Post_FMT_Pos":"118759848","CSH_R8_Pre_FMT_Pos":"30802340","CSH_R8_Post_FMT_Pos":"33281970","CSH_R9_Pre_FMT_Pos":"21328322","CSH_R9_Post_FMT_Pos":"44859304","CSH_R12_Pre_FMT_Pos":"16680800","CSH_R12_Post_FMT_Pos":"86863936","CSH_R13_Pre_FMT_Pos":"117792464","CSH_R13_Post_FMT_Pos":"207448720","CSH_R14_Pre_FMT_Pos":"47978520","CSH_R14_Post_FMT_Pos":"58463916","CSH_Blank_Pos_01":"2727975","CSH_Blank_Pos_02":"272921","CSH_Blank_Pos_03":"414698"},{"Metabolite":"SUCRALOSE","CSH_R3_Pre_FMT_Pos":"7126","CSH_R3_Post_FMT_Pos":"7126","CSH_R4_Pre_FMT_Pos":"36030","CSH_R4_Post_FMT_Pos":"7126","CSH_R7_Pre_FMT_Pos":"1350164","CSH_R7_Post_FMT_Pos":"5419947","CSH_R8_Pre_FMT_Pos":"1259671","CSH_R8_Post_FMT_Pos":"438110304","CSH_R9_Pre_FMT_Pos":"949211","CSH_R9_Post_FMT_Pos":"7126","CSH_R12_Pre_FMT_Pos":"1222488064","CSH_R12_Post_FMT_Pos":"1278305","CSH_R13_Pre_FMT_Pos":"42473","CSH_R13_Post_FMT_Pos":"7126","CSH_R14_Pre_FMT_Pos":"2351228160","CSH_R14_Post_FMT_Pos":"1416687","CSH_Blank_Pos_01":"26327","CSH_Blank_Pos_02":"329402","CSH_Blank_Pos_03":"378158"},{"Metabolite":"AZELAIC ACID","CSH_R3_Pre_FMT_Pos":"292027","CSH_R3_Post_FMT_Pos":"1644449","CSH_R4_Pre_FMT_Pos":"1232843","CSH_R4_Post_FMT_Pos":"1925369","CSH_R7_Pre_FMT_Pos":"2301253","CSH_R7_Post_FMT_Pos":"4727495","CSH_R8_Pre_FMT_Pos":"1490541","CSH_R8_Post_FMT_Pos":"2925617","CSH_R9_Pre_FMT_Pos":"2403733","CSH_R9_Post_FMT_Pos":"2556238","CSH_R12_Pre_FMT_Pos":"971386","CSH_R12_Post_FMT_Pos":"3853768","CSH_R13_Pre_FMT_Pos":"482338","CSH_R13_Post_FMT_Pos":"1461765","CSH_R14_Pre_FMT_Pos":"70830","CSH_R14_Post_FMT_Pos":"1254300","CSH_Blank_Pos_01":"323451","CSH_Blank_Pos_02":"396197","CSH_Blank_Pos_03":"228995"},{"Metabolite":"CHOLIC 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(2S)-2-[[(2S)-2-AZANYL-4-METHYL-PENTANOYL]AMINO]-4-METHYL-PENTANOATE","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"5.952","Precursor.M.Z":"259.201","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"1.12","Total.intensity":"1412271","Prec.Purity":"0.952","Compound.name":"Leucylleucine methyl ester","IUPAC.or.systematic.name":"methyl (2S)-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]-4-methyl-pentanoate","RefMet.name":"","Database.ID":"7016877","Source.database":"PubChem","Formula":"C13H26N2O3","InChIKey":"AJMOLNFDYWTVQW-QWRGUYRKSA-N","SMILES":"CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)OC)N","Score":"779","MSMS.entropy.score":"0.72","Dot.product":"960","Reverse.dot.product":"987","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organic acids and derivatives","CF.Class":"Carboxylic acids and derivatives","CF.Subclass":"Amino acids, peptides, and analogues","CF.Direct.parent":"Peptides","RTP":"5.09"},{"Metabolite":"ETHYL 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MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Phenylpropanoids and polyketides","CF.Class":"Cinnamic acids and derivatives","CF.Subclass":"Hydroxycinnamic acids and derivatives","CF.Direct.parent":"Coumaric acids and derivatives","RTP":"3.4"},{"Metabolite":"5BETA-ANDROSTANE-3BETA,17BETA-DIOL","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"8.479","Precursor.M.Z":"257.2259","Adduct":"[M+H-2H2O]+","Collision.energy":"20","Entropy":"3.11","Total.intensity":"1332553","Prec.Purity":"1","Compound.name":"5beta-androstane-3beta,17beta-diol","IUPAC.or.systematic.name":"5beta-androstane-3beta,17beta-diol","RefMet.name":"","Database.ID":"LMST02020078","Source.database":"LipidMaps","Formula":"C19H32O2","InChIKey":"CBMYJHIOYJEBSB-VXZRPZIYSA-N","SMILES":"C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@H](C1)O)[H])[H])(CC[C@@H]4O)[H])C)[H])C","Score":"934","MSMS.entropy.score":"0.929","Dot.product":"942","Reverse.dot.product":"964","MSMS.library.name":"NIST17 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lipids","CF.Subclass":"Monoterpenoids","CF.Direct.parent":"Monoterpenoids","RTP":"5.53"},{"Metabolite":"1-METHYL-2,3,4,9-TETRAHYDROPYRIDO[3,4-B]INDOL-7-ONE","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"3.799","Precursor.M.Z":"319.1289","Adduct":"[M+H]+","Collision.energy":"40","Entropy":"4.018","Total.intensity":"12720656","Prec.Purity":"0.872","Compound.name":"1-methyl-2,3,4,9-tetrahydro-beta-carbolin-7-one","IUPAC.or.systematic.name":"1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-7-one","RefMet.name":"","Database.ID":"5353656","Source.database":"PubChem","Formula":"C12H12N2O","InChIKey":"CRQDWQWZCNKKAC-UHFFFAOYSA-N","SMILES":"CC1=C2C(=C3C=CC(=O)C=C3N2)CCN1","Score":"663","MSMS.entropy.score":"0.726","Dot.product":"737","Reverse.dot.product":"905","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Alkaloids and derivatives","CF.Class":"Harmala alkaloids","CF.Subclass":"NA","CF.Direct.parent":"Harmala 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compounds","CF.Class":"Benzodioxoles","CF.Subclass":"NA","CF.Direct.parent":"Benzodioxoles","RTP":"6.76"},{"Metabolite":"3-ISOBUTYL-3A,4,5,6-TETRAHYDRO-3H-ISOBENZOFURAN-1-ONE","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"5.364","Precursor.M.Z":"149.1324","Adduct":"[M+H-CH2O2]+","Collision.energy":"40","Entropy":"2.987","Total.intensity":"599109","Prec.Purity":"0.845","Compound.name":"3-(2-methylpropyl)-3a,4,5,6-tetrahydro-2-benzofuran-1(3h)-one","IUPAC.or.systematic.name":"3-isobutyl-3a,4,5,6-tetrahydro-3H-isobenzofuran-1-one","RefMet.name":"","Database.ID":"111213","Source.database":"PubChem","Formula":"C12H18O2","InChIKey":"CTMNHOOSFSITGN-UHFFFAOYSA-N","SMILES":"CC(C)CC1C2CCCC=C2C(=O)O1","Score":"853","MSMS.entropy.score":"0.688","Dot.product":"880","Reverse.dot.product":"950","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organoheterocyclic compounds","CF.Class":"Isobenzofurans","CF.Subclass":"NA","CF.Direct.parent":"Isobenzofurans","RTP":"5.91"},{"Metabolite":"16,16-DIMETHYL-PGA1","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"8.075","Precursor.M.Z":"403.2962","Adduct":"[M+H-H2O]+","Collision.energy":"40","Entropy":"3.456","Total.intensity":"1662553","Prec.Purity":"0.992","Compound.name":"16,16-dimethyl-PGA1","IUPAC.or.systematic.name":"9-oxo-15R-hydroxy-16,16-dimethyl-10Z,13E-prostadienoic acid","RefMet.name":"16,16-dimethyl-PGA1","Database.ID":"LMFA03010085","Source.database":"LipidMaps","Formula":"C22H36O4","InChIKey":"CTQQHQGBBMYJPT-DZFVFWAGSA-N","SMILES":"[C@H]1([C@H](C(C=C1)=O)CCCCCCC(O)=O)/C=C/[C@H](C(CCCC)(C)C)O","Score":"858","MSMS.entropy.score":"0.803","Dot.product":"882","Reverse.dot.product":"955","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Fatty 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molecules","CF.Class":"Endocannabinoids","CF.Subclass":"NA","CF.Direct.parent":"Endocannabinoids","RTP":"11.81"},{"Metabolite":"1-CYCLOHEXYL-3-[2-(1H-IMIDAZOL-5-YL)ETHYL]UREA","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"3.36","Precursor.M.Z":"211.144","Adduct":"[M+H-C6H13N]+","Collision.energy":"40","Entropy":"1.025","Total.intensity":"6644211","Prec.Purity":"0.97","Compound.name":"1-Cyclohexyl-3-[2-(1H-imidazol-4-yl)ethyl]urea","IUPAC.or.systematic.name":"1-cyclohexyl-3-[2-(1H-imidazol-5-yl)ethyl]urea","RefMet.name":"","Database.ID":"4122412","Source.database":"PubChem","Formula":"C12H20N4O","InChIKey":"CUUHSHWXWNKYDP-UHFFFAOYSA-N","SMILES":"C1CCC(CC1)NC(=O)NCCC2=CN=CN2","Score":"500","MSMS.entropy.score":"0.818","Dot.product":"940","Reverse.dot.product":"964","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organoheterocyclic compounds","CF.Class":"Azoles","CF.Subclass":"Imidazoles","CF.Direct.parent":"Imidazoles","RTP":"3.81"},{"Metabolite":"9Z,11E,13E-OCTADECATRIENOIC ACID","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"9.528","Precursor.M.Z":"279.2309","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"3.491","Total.intensity":"791764","Prec.Purity":"0.871","Compound.name":"alpha-eleostearic acid","IUPAC.or.systematic.name":"9Z,11E,13E-octadecatrienoic acid","RefMet.name":"","Database.ID":"LMFA01030147","Source.database":"LipidMaps","Formula":"C18H30O2","InChIKey":"CUXYLFPMQMFGPL-WPOADVJFSA-N","SMILES":"C(/C=C\\C=C\\C=C\\CCCC)CCCCCCC(O)=O","Score":"702","MSMS.entropy.score":"0.808","Dot.product":"832","Reverse.dot.product":"898","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Fatty Acyls","CF.Subclass":"Lineolic acids and derivatives","CF.Direct.parent":"Lineolic acids and derivatives","RTP":"10.21"},{"Metabolite":"12-KETODEOXYCHOLIC ACID","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"6.602","Precursor.M.Z":"391.2843","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"2.078","Total.intensity":"199853890","Prec.Purity":"0.986","Compound.name":"12-Ketodeoxycholic acid","IUPAC.or.systematic.name":"(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyl-16-oxotetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecan-14-yl]pentanoic acid","RefMet.name":"12-Ketodeoxycholic acid","Database.ID":"HMDB0000328","Source.database":"HMDB","Formula":"C24H38O4","InChIKey":"CVNYHSDFZXHMMJ-VPUMZWJWSA-N","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC(=O)[C@]12C)[C@H](C)CCC(O)=O","Score":"908","MSMS.entropy.score":"0.787","Dot.product":"943","Reverse.dot.product":"997","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Steroids and steroid 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derivatives","RTP":"1.24"},{"Metabolite":"(2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,5R,6AR,6BS,8AS,12AS,14BR)-8A-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-DIHYDROXY-4-METHYLOL-TETRAHYDROFURAN-2-YL]OXY-3,5-DIHYDROXY-TETRAHYDROPYRAN-2-YL]OXY-3,4-DIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-4,5-DIHYDROXY-TETRAHYDROPYRAN-2-YL]OXYCARBONYL-2,5-DIHYDROXY-4,6A,6B,11,11,14B-HEXAMETHYL-4-METHYLOL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICEN-3-YL]OXY]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC 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glycosides","RTP":"5.87"},{"Metabolite":"2-CHLORO-N-(1-CYANOCYCLOHEPTYL)ACETAMIDE","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"4.129","Precursor.M.Z":"258.17","Adduct":"[M+H-C2H2ClN]+","Collision.energy":"40","Entropy":"2.562","Total.intensity":"493211","Prec.Purity":"0.815","Compound.name":"2-Chloro-N-(1-cyanocycloheptyl)acetamide","IUPAC.or.systematic.name":"2-chloro-N-(1-cyanocycloheptyl)acetamide","RefMet.name":"","Database.ID":"12945476","Source.database":"PubChem","Formula":"C10H15ClN2O","InChIKey":"CZNVYLAMYMEXHO-UHFFFAOYSA-N","SMILES":"C1CCCC(CC1)(C#N)NC(=O)CCl","Score":"599","MSMS.entropy.score":"0.676","Dot.product":"677","Reverse.dot.product":"768","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organic acids and derivatives","CF.Class":"Carboxylic acids and derivatives","CF.Subclass":"Carboxylic acid derivatives","CF.Direct.parent":"Carboxylic acid amides","RTP":"4.66"},{"Metabolite":"(6AR,9R)-N,7-DIMETHYL-N-PROPYL-6,6A,8,9-TETRAHYDRO-4H-INDOLO[4,3-FG]QUINOLINE-9-CARBOXAMIDE","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"6.411","Precursor.M.Z":"197.1082","Adduct":"[M+H-C7H13ON]+","Collision.energy":"80","Entropy":"2.219","Total.intensity":"9442841","Prec.Purity":"0.973","Compound.name":"LAMPA","IUPAC.or.systematic.name":"(6aR,9R)-N,7-dimethyl-N-propyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide","RefMet.name":"","Database.ID":"13932543","Source.database":"PubChem","Formula":"C20H25N3O","InChIKey":"CZRJGQXHVRNZRZ-RDTXWAMCSA-N","SMILES":"CCCN(C)C(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C","Score":"532","MSMS.entropy.score":"0.736","Dot.product":"771","Reverse.dot.product":"792","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Alkaloids and derivatives","CF.Class":"Ergoline and derivatives","CF.Subclass":"Lysergic acids and derivatives","CF.Direct.parent":"Lysergic acids and derivatives","RTP":"6.87"},{"Metabolite":"1-[8-[6-[(3,4-DIHYDROXY-4-METHYLOL-TETRAHYDROFURAN-2-YL)OXYMETHYL]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-YL]OXY-7-HYDROXY-1-(4-HYDROXYBENZYL)-3,4-DIHYDRO-1H-ISOQUINOLIN-2-YL]ETHANONE","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"3.854","Precursor.M.Z":"314.1751","Adduct":"[M+H]+","Collision.energy":"40","Entropy":"3.718","Total.intensity":"1272127","Prec.Purity":"0.759","Compound.name":"1-[8-[6-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-1-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone","IUPAC.or.systematic.name":"1-[8-[6-[(3,4-dihydroxy-4-methylol-tetrahydrofuran-2-yl)oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-7-hydroxy-1-(4-hydroxybenzyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone","RefMet.name":"","Database.ID":"45783183","Source.database":"PubChem","Formula":"C29H37NO13","InChIKey":"CZSDLEOHLKBTSI-UHFFFAOYSA-N","SMILES":"CC(=O)N1CCC2=C(C1CC3=CC=C(C=C3)O)C(=C(C=C2)O)OC4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)O","Score":"632","MSMS.entropy.score":"0.679","Dot.product":"752","Reverse.dot.product":"918","MSMS.library.name":"NIST20 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molecules","CF.Class":"Glycerolipids","CF.Subclass":"Glycosylglycerols","CF.Direct.parent":"Glycosyldiradylglycerols","RTP":"7.79"},{"Metabolite":"(2-CHLOROPHENYL)(6,7-DIHYDROTHIENO[3,2-C]PYRIDIN-5(4H)-YL)ACETIC ACID","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"4.237","Precursor.M.Z":"296.105","Adduct":"[M+H]+","Collision.energy":"40","Entropy":"2.037","Total.intensity":"15093050","Prec.Purity":"0.969","Compound.name":"clopidogrel carboxylic acid","IUPAC.or.systematic.name":"(2-chlorophenyl)(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)acetic acid","RefMet.name":"","Database.ID":"CHEBI:83504","Source.database":"ChEBI","Formula":"C15H14ClNO2S","InChIKey":"DCASRSISIKYPDD-UHFFFAOYSA-N","SMILES":"OC(=O)C(N1CCc2sccc2C1)c1ccccc1Cl","Score":"955","MSMS.entropy.score":"0.848","Dot.product":"966","Reverse.dot.product":"986","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organic acids and derivatives","CF.Class":"Carboxylic acids and 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molecules","CF.Class":"Glycerolipids","CF.Subclass":"Monoradylglycerols","CF.Direct.parent":"Monoacylglycerols","RTP":"11.2"},{"Metabolite":"(1S,2S,3E,7R,11E,13R)-2-HYDROXY-7-METHYL-6-OXABICYCLO[11.3.0]HEXADECA-3,11-DIEN-5-ONE","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"6.593","Precursor.M.Z":"247.1685","Adduct":"[M+H-H2O]+","Collision.energy":"20","Entropy":"3.725","Total.intensity":"2317932","Prec.Purity":"0.954","Compound.name":"(1S,2S,3E,7R,11E,13R)-2-Hydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one","IUPAC.or.systematic.name":"(1S,2S,3E,7R,11E,13R)-2-hydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one","RefMet.name":"","Database.ID":"124544298","Source.database":"PubChem","Formula":"C16H24O3","InChIKey":"DDFOHHVPBOQQDW-FUDLCGMLSA-N","SMILES":"C[C@@H]1CCC/C=C/[C@H]2CCC[C@@H]2[C@H](/C=C/C(=O)O1)O","Score":"768","MSMS.entropy.score":"0.803","Dot.product":"824","Reverse.dot.product":"875","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Phenylpropanoids and polyketides","CF.Class":"Macrolides and analogues","CF.Subclass":"","CF.Direct.parent":"Macrolides and analogues","RTP":"6.82"},{"Metabolite":"2-(METHYLAMINO)-1-PHENYL-BUTAN-1-ONE","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"5.435","Precursor.M.Z":"178.1227","Adduct":"[M+H]+","Collision.energy":"40","Entropy":"1.67","Total.intensity":"18444669","Prec.Purity":"0.818","Compound.name":"Buphedrone","IUPAC.or.systematic.name":"2-(methylamino)-1-phenyl-butan-1-one","RefMet.name":"","Database.ID":"53249194","Source.database":"PubChem","Formula":"C11H15NO","InChIKey":"DDPMGIMJSRUULN-UHFFFAOYSA-N","SMILES":"CCC(C(=O)C1=CC=CC=C1)NC","Score":"544","MSMS.entropy.score":"0.68","Dot.product":"727","Reverse.dot.product":"746","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organic oxygen compounds","CF.Class":"Organooxygen compounds","CF.Subclass":"Carbonyl compounds","CF.Direct.parent":"Alkyl-phenylketones","RTP":"6.17"},{"Metabolite":"(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-DIACETOXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]VALERIC ACID METHYL ESTER","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"11.145","Precursor.M.Z":"361.2718","Adduct":"[M+H+NH3]+","Collision.energy":"40","Entropy":"2.374","Total.intensity":"3157198","Prec.Purity":"1","Compound.name":"Methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate","IUPAC.or.systematic.name":"(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-diacetoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid methyl 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MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Prenol lipids","CF.Subclass":"Diterpenoids","CF.Direct.parent":"Colensane and clerodane diterpenoids","RTP":"6.59"},{"Metabolite":"L-ISOLEUCYL-L-THREONINE","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"2.087","Precursor.M.Z":"159.1493","Adduct":"[M+H]+","Collision.energy":"40","Entropy":"1.641","Total.intensity":"12787401","Prec.Purity":"0.967","Compound.name":"Ile-Thr","IUPAC.or.systematic.name":"L-isoleucyl-L-threonine","RefMet.name":"","Database.ID":"CHEBI:141441","Source.database":"ChEBI","Formula":"C10H20N2O4","InChIKey":"DRCKHKZYDLJYFQ-YWIQKCBGSA-N","SMILES":"N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)[C@@H](C)CC","Score":"275","MSMS.entropy.score":"0.69","Dot.product":"947","Reverse.dot.product":"983","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organic acids and derivatives","CF.Class":"Carboxylic acids and 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steroids","CF.Direct.parent":"Androgens and derivatives","RTP":"8.24"},{"Metabolite":"(2E)-3-[(4S,7R,7AR)-3,7-DIMETHYL-2,4,5,6,7,7A-HEXAHYDRO-1H-INDEN-4-YL]-2-METHYLPROP-2-ENOIC ACID","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"6.685","Precursor.M.Z":"199.1481","Adduct":"[M+H-2H2O]+","Collision.energy":"40","Entropy":"2.813","Total.intensity":"640456","Prec.Purity":"1","Compound.name":"valerenic acid","IUPAC.or.systematic.name":"(2E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid","RefMet.name":"","Database.ID":"CHEBI:9921","Source.database":"ChEBI","Formula":"C15H22O2","InChIKey":"FEBNTWHYQKGEIQ-SUKRRCERSA-N","SMILES":"[H][C@]12CCC(C)=C1[C@@H](CC[C@H]2C)\\C=C(/C)C(O)=O","Score":"847","MSMS.entropy.score":"0.815","Dot.product":"901","Reverse.dot.product":"964","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Prenol lipids","CF.Subclass":"Sesquiterpenoids","CF.Direct.parent":"Sesquiterpenoids","RTP":"6.78"},{"Metabolite":"4-(3-HYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL)VALERIC ACID","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"7.767","Precursor.M.Z":"786.5959","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"1.587","Total.intensity":"48739331","Prec.Purity":"0.998","Compound.name":"AC1N11MC","IUPAC.or.systematic.name":"4-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)valeric acid","RefMet.name":"","Database.ID":"3972785","Source.database":"PubChem","Formula":"C24H38O3","InChIKey":"FEGCPHIPSRBREU-UHFFFAOYSA-N","SMILES":"CC(CCC(=O)O)C1CCC2C1(C=CC3C2CCC4C3(CCC(C4)O)C)C","Score":"699","MSMS.entropy.score":"0.757","Dot.product":"871","Reverse.dot.product":"888","MSMS.library.name":"MONA","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like 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compounds","CF.Class":"Tetrahydroisoquinolines","CF.Subclass":"","CF.Direct.parent":"Tetrahydroisoquinolines","RTP":"4.61"},{"Metabolite":"(5R)-5-HYDROXY-4-{(2R,6R)-6-HYDROXY-5-[(3E)-4-METHYL-6-(2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)HEX-3-EN-1-YL]-3,6-DIHYDRO-2H-PYRAN-2-YL}FURAN-2(5H)-ONE","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"9.327","Precursor.M.Z":"417.2616","Adduct":"[M+H]+","Collision.energy":"40","Entropy":"3.358","Total.intensity":"257341","Prec.Purity":"0.559","Compound.name":"manoalide","IUPAC.or.systematic.name":"(5R)-5-hydroxy-4-{(2R,6R)-6-hydroxy-5-[(3E)-4-methyl-6-(2,6,6-trimethylcyclohex-1-en-1-yl)hex-3-en-1-yl]-3,6-dihydro-2H-pyran-2-yl}furan-2(5H)-one","RefMet.name":"","Database.ID":"CHEBI:66666","Source.database":"ChEBI","Formula":"C25H36O5","InChIKey":"FGJIDQWRRLDGDB-CPIXEKRISA-N","SMILES":"C\\C(CCC1=C(C)CCCC1(C)C)=C/CCC1=CC[C@@H](O[C@H]1O)C1=CC(=O)O[C@H]1O","Score":"401","MSMS.entropy.score":"0.706","Dot.product":"674","Reverse.dot.product":"805","MSMS.library.name":"NIST17 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acid","RefMet.name":"","Database.ID":"24096399","Source.database":"PubChem","Formula":"C18H34O5","InChIKey":"FITAKYVPWCVTII-QBFSEMIESA-N","SMILES":"CCCCCCCC(/C=C\\C(CCC(CCCC(=O)O)O)O)O","Score":"940","MSMS.entropy.score":"0.9","Dot.product":"944","Reverse.dot.product":"951","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Fatty Acyls","CF.Subclass":"Fatty acids and conjugates","CF.Direct.parent":"Long-chain fatty acids","RTP":"5.67"},{"Metabolite":"L-LYSYL-L-ISOLEUCINE","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"2.036","Precursor.M.Z":"260.1966","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"1.841","Total.intensity":"6389132","Prec.Purity":"1","Compound.name":"Lys-Ile","IUPAC.or.systematic.name":"L-lysyl-L-isoleucine","RefMet.name":"","Database.ID":"CHEBI:74559","Source.database":"ChEBI","Formula":"C12H25N3O3","InChIKey":"FMIIKPHLJKUXGE-GUBZILKMSA-N","SMILES":"CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=O","Score":"975","MSMS.entropy.score":"0.911","Dot.product":"982","Reverse.dot.product":"989","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organic acids and derivatives","CF.Class":"Carboxylic acids and derivatives","CF.Subclass":"Amino acids, peptides, and analogues","CF.Direct.parent":"Dipeptides","RTP":"2.35"},{"Metabolite":"ETHYL 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lipids","CF.Subclass":"Triterpenoids","CF.Direct.parent":"Triterpenoids","RTP":"7.19"},{"Metabolite":"N-(2-FLUOROPHENYL)-2-PHENOXY-PROPIONAMIDE","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"5.375","Precursor.M.Z":"121.0649","Adduct":"[M+H-C7H6FNO]+","Collision.energy":"40","Entropy":"1.833","Total.intensity":"1360152","Prec.Purity":"0.912","Compound.name":"N-(2-Fluorophenyl)-2-phenoxypropanamide","IUPAC.or.systematic.name":"N-(2-fluorophenyl)-2-phenoxy-propionamide","RefMet.name":"","Database.ID":"2889924","Source.database":"PubChem","Formula":"C15H14FNO2","InChIKey":"FOMSAFIEOXGYOB-UHFFFAOYSA-N","SMILES":"CC(C(=O)NC1=CC=CC=C1F)OC2=CC=CC=C2","Score":"826","MSMS.entropy.score":"0.83","Dot.product":"904","Reverse.dot.product":"956","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Benzenoids","CF.Class":"Benzene and substituted 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MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Prenol lipids","CF.Subclass":"Diterpenoids","CF.Direct.parent":"Kaurane diterpenoids","RTP":"7.16"},{"Metabolite":"N-(5-ACETAMIDOPENTYL)ACETAMIDE","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"2.458","Precursor.M.Z":"187.1438","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"1.283","Total.intensity":"77563679","Prec.Purity":"0.971","Compound.name":"Acetamide, N,N''-1,5-pentanediylbis-","IUPAC.or.systematic.name":"N-(5-acetamidopentyl)acetamide","RefMet.name":"","Database.ID":"100784","Source.database":"PubChem","Formula":"C9H18N2O2","InChIKey":"FQKKPLXFGDCBJT-UHFFFAOYSA-N","SMILES":"CC(=O)NCCCCCNC(=O)C","Score":"928","MSMS.entropy.score":"0.952","Dot.product":"994","Reverse.dot.product":"995","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organic acids and derivatives","CF.Class":"Carboxylic acids and 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compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Prenol lipids","CF.Subclass":"Diterpenoids","CF.Direct.parent":"Diterpenoids","RTP":"9.08"},{"Metabolite":"L-PHENYLALANYL-L-TYROSINE","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"3.536","Precursor.M.Z":"329.1501","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"1.3","Total.intensity":"1358450","Prec.Purity":"0.903","Compound.name":"Phe-Tyr","IUPAC.or.systematic.name":"L-phenylalanyl-L-tyrosine","RefMet.name":"","Database.ID":"CHEBI:73637","Source.database":"ChEBI","Formula":"C18H20N2O4","InChIKey":"FSXRLASFHBWESK-HOTGVXAUSA-N","SMILES":"N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O","Score":"842","MSMS.entropy.score":"0.867","Dot.product":"964","Reverse.dot.product":"994","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organic acids and derivatives","CF.Class":"Carboxylic acids and derivatives","CF.Subclass":"Amino acids, peptides, and 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lipids","CF.Subclass":"Triterpenoids","CF.Direct.parent":"Triterpenoids","RTP":"11.21"},{"Metabolite":"5-[(1S,2R,4AR)-1,2,4A-TRIMETHYL-5-METHYLOL-2,3,4,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL]-3-METHYL-VALERIC ACID","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"7.649","Precursor.M.Z":"305.2472","Adduct":"[M+H-H2O]+","Collision.energy":"20","Entropy":"3.289","Total.intensity":"12119114","Prec.Purity":"0.993","Compound.name":"5-[(1S,2R,4Ar)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid","IUPAC.or.systematic.name":"5-[(1S,2R,4aR)-1,2,4a-trimethyl-5-methylol-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methyl-valeric acid","RefMet.name":"","Database.ID":"23757200","Source.database":"PubChem","Formula":"C20H34O3","InChIKey":"FVXAJZRADGVLQM-FVUCEDHYSA-N","SMILES":"C[C@@H]1CC[C@@]2(C([C@@]1(C)CCC(C)CC(=O)O)CCC=C2CO)C","Score":"889","MSMS.entropy.score":"0.914","Dot.product":"922","Reverse.dot.product":"929","MSMS.library.name":"NIST20 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derivatives","CF.Class":"Carboxylic acids and derivatives","CF.Subclass":"Amino acids, peptides, and analogues","CF.Direct.parent":"Gamma amino acids and derivatives","RTP":"0.93"},{"Metabolite":"METHYL (8Z,11Z)-13-[(2S,3R)-3-PENTYLOXIRAN-2-YL]TRIDECA-8,11-DIENOATE","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"11.145","Precursor.M.Z":"319.2634","Adduct":"[M+H-H2O]+","Collision.energy":"40","Entropy":"2.78","Total.intensity":"3337688","Prec.Purity":"0.993","Compound.name":"Methyl (8Z,11Z)-13-[(2S,3R)-3-pentyloxiran-2-yl]trideca-8,11-dienoate","IUPAC.or.systematic.name":"methyl (8Z,11Z)-13-[(2S,3R)-3-pentyloxiran-2-yl]trideca-8,11-dienoate","RefMet.name":"","Database.ID":"124518521","Source.database":"PubChem","Formula":"C21H36O3","InChIKey":"FZUFCVATWQINBH-PYQKRGIJSA-N","SMILES":"CCCCC[C@@H]1[C@@H](O1)C/C=C\\C/C=C\\CCCCCCC(=O)OC","Score":"800","MSMS.entropy.score":"0.774","Dot.product":"860","Reverse.dot.product":"907","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Fatty Acyls","CF.Subclass":"Fatty acid esters","CF.Direct.parent":"Fatty acid methyl esters","RTP":"11.65"},{"Metabolite":"7-METHYLGUANINE","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"1.449","Precursor.M.Z":"166.0722","Adduct":"[M+H]+","Collision.energy":"80","Entropy":"2.461","Total.intensity":"10048558","Prec.Purity":"0.961","Compound.name":"7-Methylguanine","IUPAC.or.systematic.name":"2-amino-7-methyl-6,7-dihydro-3H-purin-6-one","RefMet.name":"7-Methylguanine","Database.ID":"HMDB0000897","Source.database":"HMDB","Formula":"C6H7N5O","InChIKey":"FZWGECJQACGGTI-UHFFFAOYSA-N","SMILES":"CN1C=NC2=C1C(=O)N=C(N)N2","Score":"868","MSMS.entropy.score":"0.836","Dot.product":"914","Reverse.dot.product":"988","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organoheterocyclic compounds","CF.Class":"Imidazopyrimidines","CF.Subclass":"Purines and purine derivatives","CF.Direct.parent":"Hypoxanthines","RTP":"1.6"},{"Metabolite":"(3AR,8R,8AR,9AR)-8-HYDROXY-8A-METHYL-3,5-DIMETHYLENE-3A,4,4A,6,7,8,9,9A-OCTAHYDROBENZO[F]BENZOFURAN-2-ONE","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"5.997","Precursor.M.Z":"519.2943","Adduct":"[M+H-H2O]+","Collision.energy":"40","Entropy":"3.706","Total.intensity":"7562602","Prec.Purity":"0.961","Compound.name":"MEGxp0_001638","IUPAC.or.systematic.name":"(3aR,8R,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f]benzofuran-2-one","RefMet.name":"","Database.ID":"23928145","Source.database":"PubChem","Formula":"C15H20O3","InChIKey":"GAUPAOVCTWBVKC-WBGFTGLFSA-N","SMILES":"C[C@@]12C[C@@H]3[C@H](CC1C(=C)CC[C@H]2O)C(=C)C(=O)O3","Score":"648","MSMS.entropy.score":"0.691","Dot.product":"729","Reverse.dot.product":"864","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Prenol lipids","CF.Subclass":"Terpene lactones","CF.Direct.parent":"Sesquiterpene lactones","RTP":"5.46"},{"Metabolite":"2-ISOBUTYLMALONIC ACID DIMETHYL ESTER","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"5.096","Precursor.M.Z":"107.049","Adduct":"[M+H-C2H10O3]+","Collision.energy":"40","Entropy":"2.009","Total.intensity":"217187","Prec.Purity":"0.886","Compound.name":"Dimethyl isobutylmalonate","IUPAC.or.systematic.name":"2-isobutylmalonic acid dimethyl ester","RefMet.name":"","Database.ID":"170218","Source.database":"PubChem","Formula":"C9H16O4","InChIKey":"GAZFDPSEEIVCEX-UHFFFAOYSA-N","SMILES":"CC(C)CC(C(=O)OC)C(=O)OC","Score":"701","MSMS.entropy.score":"0.653","Dot.product":"884","Reverse.dot.product":"950","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Fatty Acyls","CF.Subclass":"Fatty acid esters","CF.Direct.parent":"Fatty acid esters","RTP":"4.22"},{"Metabolite":"2-METHYLOL-6-[[3,4,5-TRIHYDROXY-6-(19-HYDROXY-4'',7,9,13-TETRAMETHYL-SPIRO[5-OXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOSANE-6,2''-TETRAHYDROPYRAN]-16-YL)OXY-TETRAHYDROPYRAN-2-YL]METHOXY]TETRAHYDROPYRAN-3,4,5-TRIOL","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"7.168","Precursor.M.Z":"469.3562","Adduct":"[M+H-C12H22O11]+","Collision.energy":"20","Entropy":"3.576","Total.intensity":"4929145","Prec.Purity":"0.784","Compound.name":"2-(Hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(19-hydroxy-4'',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2''-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxane-3,4,5-triol","IUPAC.or.systematic.name":"2-methylol-6-[[3,4,5-trihydroxy-6-(19-hydroxy-4'',7,9,13-tetramethyl-spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]eicosane-6,2''-tetrahydropyran]-16-yl)oxy-tetrahydropyran-2-yl]methoxy]tetrahydropyran-3,4,5-triol","RefMet.name":"","Database.ID":"45359939","Source.database":"PubChem","Formula":"C39H64O14","InChIKey":"GBYKVABARNJGJA-UHFFFAOYSA-N","SMILES":"CC1CCOC2(C1)C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)O)C)C","Score":"620","MSMS.entropy.score":"0.673","Dot.product":"698","Reverse.dot.product":"804","MSMS.library.name":"NIST20 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derivatives","RTP":"1.1"},{"Metabolite":"2-[[2-[[2-(BENZYLOXYCARBONYLAMINO)ACETYL]AMINO]ACETYL]AMINO]HEXANOIC ACID","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"3.731","Precursor.M.Z":"221.1648","Adduct":"[M+H]+","Collision.energy":"40","Entropy":"0.749","Total.intensity":"9763651","Prec.Purity":"0.963","Compound.name":"N-[(Benzyloxy)carbonyl]glycylglycylnorleucine","IUPAC.or.systematic.name":"2-[[2-[[2-(benzyloxycarbonylamino)acetyl]amino]acetyl]amino]hexanoic acid","RefMet.name":"","Database.ID":"297820","Source.database":"PubChem","Formula":"C18H25N3O6","InChIKey":"GCKWVKKTTXIAAL-UHFFFAOYSA-N","SMILES":"CCCCC(C(=O)O)NC(=O)CNC(=O)CNC(=O)OCC1=CC=CC=C1","Score":"546","MSMS.entropy.score":"0.707","Dot.product":"974","Reverse.dot.product":"991","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organic acids and derivatives","CF.Class":"Carboxylic acids and derivatives","CF.Subclass":"Amino acids, peptides, and 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isoflavonoids","CF.Direct.parent":"4''-O-methylisoflavones","RTP":"5.4"},{"Metabolite":"10Z-HEPTADECENOIC ACID","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"11.206","Precursor.M.Z":"233.2259","Adduct":"[M+H-2H2O]+","Collision.energy":"20","Entropy":"2.762","Total.intensity":"1683590","Prec.Purity":"0.962","Compound.name":"10Z-Heptadecenoic acid","IUPAC.or.systematic.name":"(10Z)-heptadec-10-enoic acid","RefMet.name":"10Z-heptadecenoic acid","Database.ID":"HMDB0060038","Source.database":"HMDB","Formula":"C17H32O2","InChIKey":"GDTXICBNEOEPAZ-FPLPWBNLSA-N","SMILES":"CCCCCC\\C=C/CCCCCCCCC(O)=O","Score":"897","MSMS.entropy.score":"0.91","Dot.product":"922","Reverse.dot.product":"933","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Fatty Acyls","CF.Subclass":"Fatty acids and conjugates","CF.Direct.parent":"Long-chain fatty acids","RTP":"10.48"},{"Metabolite":"4-METHOXY-1H-INDOLE-3-CARBALDEHYDE","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"4.777","Precursor.M.Z":"176.0707","Adduct":"[M+H]+","Collision.energy":"40","Entropy":"2.733","Total.intensity":"493779","Prec.Purity":"0.913","Compound.name":"4-Methoxy-1H-indole-3-carbaldehyde","IUPAC.or.systematic.name":"4-methoxy-1H-indole-3-carbaldehyde","RefMet.name":"","Database.ID":"146229","Source.database":"PubChem","Formula":"C10H9NO2","InChIKey":"GDVCEQRAPMIJBG-UHFFFAOYSA-N","SMILES":"COC1=CC=CC2=C1C(=CN2)C=O","Score":"577","MSMS.entropy.score":"0.68","Dot.product":"771","Reverse.dot.product":"962","MSMS.library.name":"MONA","CF.Kingdom":"Organic compounds","CF.Superclass":"Organoheterocyclic compounds","CF.Class":"Indoles and 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molecules","CF.Class":"Prenol 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derivatives","CF.Subclass":"Amino acids, peptides, and analogues","CF.Direct.parent":"Alpha amino acids and derivatives","RTP":"1.17"},{"Metabolite":"[(2S)-3-[[(2R)-3-[(Z)-OCTADEC-9-ENOYL]OXY-2-OXIDANYL-PROPOXY]-OXIDANYL-PHOSPHORYL]OXY-2-OXIDANYL-PROPYL] (Z)-OCTADEC-9-ENOATE","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"10.425","Precursor.M.Z":"363.2294","Adduct":"[M+H-H2O]+","Collision.energy":"40","Entropy":"2.616","Total.intensity":"215522","Prec.Purity":"0.522","Compound.name":"Nis(monooleoylglycero)phosphate (S,R Isomer)","IUPAC.or.systematic.name":"[(2S)-3-[[(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-2-oxidanyl-propyl] 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derivatives","RTP":"7.16"},{"Metabolite":"N1-ACETYLSPERMINE","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"3.133","Precursor.M.Z":"287.244","Adduct":"[M+H]+","Collision.energy":"40","Entropy":"1.451","Total.intensity":"16877845","Prec.Purity":"0.976","Compound.name":"N1-Acetylspermine","IUPAC.or.systematic.name":"N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]acetamide","RefMet.name":"N1-Acetylspermine","Database.ID":"HMDB0001186","Source.database":"HMDB","Formula":"C12H28N4O","InChIKey":"GUNURVWAJRRUAV-UHFFFAOYSA-N","SMILES":"CC(=O)NCCCNCCCCNCCCN","Score":"684","MSMS.entropy.score":"0.703","Dot.product":"839","Reverse.dot.product":"863","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organic acids and derivatives","CF.Class":"Carboxylic acids and derivatives","CF.Subclass":"Carboxylic acid derivatives","CF.Direct.parent":"Acetamides","RTP":"3.65"},{"Metabolite":"1-[(2,5,8A-TRIMETHYL-5-METHYLOL-1,4,4A,6,7,8-HEXAHYDRONAPHTHALEN-1-YL)METHYL]-4-METHYLENE-7-OXABICYCLO[4.1.0]HEPTANE-2,3,5-TRIOL","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"6.08","Precursor.M.Z":"570.31","Adduct":"[M+H]+","Collision.energy":"40","Entropy":"3.469","Total.intensity":"546648","Prec.Purity":"0.877","Compound.name":"1-[[5-(Hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol","IUPAC.or.systematic.name":"1-[(2,5,8a-trimethyl-5-methylol-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl]-4-methylene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol","RefMet.name":"","Database.ID":"44715185","Source.database":"PubChem","Formula":"C22H34O5","InChIKey":"GVERAYRFYVBXKO-UHFFFAOYSA-N","SMILES":"CC1=CCC2C(CCCC2(C1CC34C(C(C(=C)C(C3O4)O)O)O)C)(C)CO","Score":"731","MSMS.entropy.score":"0.722","Dot.product":"788","Reverse.dot.product":"905","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organoheterocyclic compounds","CF.Class":"Oxepanes","CF.Subclass":"","CF.Direct.parent":"Oxepanes","RTP":"6.71"},{"Metabolite":"L-VALYL-L-THREONINE","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"1.469","Precursor.M.Z":"219.1333","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"1.275","Total.intensity":"1510758","Prec.Purity":"0.988","Compound.name":"Val-Thr","IUPAC.or.systematic.name":"L-valyl-L-threonine","RefMet.name":"","Database.ID":"CHEBI:90330","Source.database":"ChEBI","Formula":"C9H18N2O4","InChIKey":"GVRKWABULJAONN-VQVTYTSYSA-N","SMILES":"C(=O)([C@@H](N)C(C)C)N[C@H](C(=O)O)[C@@H](C)O","Score":"685","MSMS.entropy.score":"0.816","Dot.product":"933","Reverse.dot.product":"989","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organic acids and derivatives","CF.Class":"Carboxylic acids and derivatives","CF.Subclass":"Amino acids, peptides, and analogues","CF.Direct.parent":"Dipeptides","RTP":"0.98"},{"Metabolite":"2-[4-(CYANOMETHYL)PIPERAZINO]ACETONITRILE","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"1.417","Precursor.M.Z":"157.1334","Adduct":"[M+H-HCN]+","Collision.energy":"40","Entropy":"2.577","Total.intensity":"599667","Prec.Purity":"0.814","Compound.name":"1,4-Piperazinediacetonitrile","IUPAC.or.systematic.name":"2-[4-(cyanomethyl)piperazino]acetonitrile","RefMet.name":"","Database.ID":"258199","Source.database":"PubChem","Formula":"C8H12N4","InChIKey":"GWCYWDOCHPHBRW-UHFFFAOYSA-N","SMILES":"C1CN(CCN1CC#N)CC#N","Score":"517","MSMS.entropy.score":"0.69","Dot.product":"567","Reverse.dot.product":"813","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organoheterocyclic compounds","CF.Class":"Diazinanes","CF.Subclass":"Piperazines","CF.Direct.parent":"N-alkylpiperazines","RTP":"2.22"},{"Metabolite":"NERVONIC ACID","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"12.164","Precursor.M.Z":"325.3096","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"3.391","Total.intensity":"600962","Prec.Purity":"0.986","Compound.name":"Nervonic acid","IUPAC.or.systematic.name":"(15Z)-tetracos-15-enoic acid","RefMet.name":"Nervonic acid","Database.ID":"HMDB0002368","Source.database":"HMDB","Formula":"C24H46O2","InChIKey":"GWHCXVQVJPWHRF-KTKRTIGZSA-N","SMILES":"CCCCCCCC\\C=C/CCCCCCCCCCCCCC(O)=O","Score":"775","MSMS.entropy.score":"0.658","Dot.product":"767","Reverse.dot.product":"944","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Fatty Acyls","CF.Subclass":"Fatty acids and conjugates","CF.Direct.parent":"Very long-chain fatty acids","RTP":"12.35"},{"Metabolite":"N-{4-[(5-METHYL-1,2-OXAZOL-3-YL)SULFAMOYL]PHENYL}ETHANIMIDIC ACID","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"2.494","Precursor.M.Z":"296.0694","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"2.715","Total.intensity":"6028348","Prec.Purity":"0.961","Compound.name":"N4-Acetylsulfamethoxazole","IUPAC.or.systematic.name":"N-{4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}ethanimidic acid","RefMet.name":"","Database.ID":"HMDB0013854","Source.database":"HMDB","Formula":"C12H13N3O4S","InChIKey":"GXPIUNZCALHVBA-UHFFFAOYSA-N","SMILES":"CC(O)=NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(C)=C1","Score":"955","MSMS.entropy.score":"0.938","Dot.product":"968","Reverse.dot.product":"977","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Benzenoids","CF.Class":"Benzene and substituted derivatives","CF.Subclass":"Benzenesulfonamides","CF.Direct.parent":"Benzenesulfonamides","RTP":"3.23"},{"Metabolite":"(2S,3S,4S,5R,6R)-6-[[4-CARBOXY-8A-[(2S,3R,4S,5S,6R)-3-[(2S,3R,5S,6S)-3,5-DIHYDROXY-4-[(2S,3R,4R)-4-HYDROXY-4-METHYLOL-3-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROFURAN-2-YL]OXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-4,5-DIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXYCARBONYL-2,9-DIHYDROXY-4,6A,6B,11,11,14B-HEXAMETHYL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICEN-3-YL]OXY]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"5.202","Precursor.M.Z":"466.2885","Adduct":"[M+H-C30H48O25]+","Collision.energy":"40","Entropy":"3.917","Total.intensity":"424555","Prec.Purity":"0.591","Compound.name":"(2S,3S,4S,5R,6R)-6-[[4-Carboxy-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,5S,6S)-3,5-dihydroxy-4-[(2S,3R,4R)-4-hydroxy-4-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid","IUPAC.or.systematic.name":"(2S,3S,4S,5R,6R)-6-[[4-carboxy-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,5S,6S)-3,5-dihydroxy-4-[(2S,3R,4R)-4-hydroxy-4-methylol-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydrofuran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxycarbonyl-2,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid","RefMet.name":"","Database.ID":"75368755","Source.database":"PubChem","Formula":"C59H92O30","InChIKey":"GYDFFKXZDJBBTA-QRORRGDZSA-N","SMILES":"C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)C23CCC4(C(=CCC5C4(CCC6C5(CC(C(C6(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)O)C)C)C2CC(CC3O)(C)C)C)O[C@H]8[C@@H](C([C@H]([C@@H](O8)C)O)O[C@H]9[C@@H]([C@](CO9)(CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O","Score":"506","MSMS.entropy.score":"0.757","Dot.product":"714","Reverse.dot.product":"839","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Prenol lipids","CF.Subclass":"Terpene glycosides","CF.Direct.parent":"Triterpene glycosides","RTP":"5.39"},{"Metabolite":"5.BETA.-ANDROST-1-EN-17.BETA.-OL-3-ONE GLUCURONIDE","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"4.507","Precursor.M.Z":"346.7068","Adduct":"[M+Na]+","Collision.energy":"40","Entropy":"3.427","Total.intensity":"383861","Prec.Purity":"0.306","Compound.name":"5.beta.-Androst-1-en-17.beta.-ol-3-one glucuronide","IUPAC.or.systematic.name":"","RefMet.name":"","Database.ID":"NIST:1389712","Source.database":"NIST MS","Formula":"C25H36O8","InChIKey":"GZINRGWAIOLDPR-FJHZSEBYSA-N","SMILES":"C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CC[C@H]5[C@@]3(C=CC(=O)C5)C","Score":"571","MSMS.entropy.score":"0.651","Dot.product":"677","Reverse.dot.product":"858","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Steroids and steroid derivatives","CF.Subclass":"Steroidal glycosides","CF.Direct.parent":"Steroid glucuronide conjugates","RTP":"5.21"},{"Metabolite":"6-[[(2R,3R,6AR,6BS,8AS,12AS,14BR)-2-HYDROXY-4,4,6A,6B,11,11,14B-HEPTAMETHYL-8A-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXYCARBONYL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICEN-3-YL]OXY]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"6.062","Precursor.M.Z":"525.3784","Adduct":"[M+H-C6H10O5]+","Collision.energy":"40","Entropy":"3.596","Total.intensity":"208864","Prec.Purity":"0.377","Compound.name":"6-[[(2R,3R,6Ar,6bS,8aS,12aS,14bR)-2-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid","IUPAC.or.systematic.name":"6-[[(2R,3R,6aR,6bS,8aS,12aS,14bR)-2-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid","RefMet.name":"","Database.ID":"23815414","Source.database":"PubChem","Formula":"C42H66O15","InChIKey":"GZNCPAASLBFTKY-BIOGTAEPSA-N","SMILES":"C[C@@]12CCC3[C@@](C1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C)(C[C@H]([C@@H](C3(C)C)OC7C(C(C(C(O7)C(=O)O)O)O)O)O)C","Score":"578","MSMS.entropy.score":"0.701","Dot.product":"734","Reverse.dot.product":"901","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Prenol lipids","CF.Subclass":"Terpene glycosides","CF.Direct.parent":"Triterpene glycosides","RTP":"6.88"},{"Metabolite":"(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(1S)-1-[(3S,5R,8R,10R,12R,13R,14R)-3-[(2R,3R,4S,5S,6R)-4,5-DIHYDROXY-6-METHYLOL-3-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXY-12-HYDROXY-4,4,8,10,14-PENTAMETHYL-2,3,5,6,7,9,11,12,13,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]-1,5-DIMETHYL-HEX-4-ENOXY]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-YL]METHOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"6.886","Precursor.M.Z":"325.1132","Adduct":"[M+NH4]+","Collision.energy":"20","Entropy":"3.285","Total.intensity":"271453","Prec.Purity":"0.705","Compound.name":"(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,8R,10R,12R,13R,14R)-3-[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol","IUPAC.or.systematic.name":"(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(1S)-1-[(3S,5R,8R,10R,12R,13R,14R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,5-dimethyl-hex-4-enoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-methylol-tetrahydropyran-3,4,5-triol","RefMet.name":"","Database.ID":"45359548","Source.database":"PubChem","Formula":"C54H92O23","InChIKey":"GZYPWOGIYAIIPV-BJUPWKCISA-N","SMILES":"CC(=CCC[C@@](C)(C1CC[C@@]2([C@@H]1[C@@H](CC3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C","Score":"580","MSMS.entropy.score":"0.67","Dot.product":"771","Reverse.dot.product":"871","MSMS.library.name":"MONA","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Prenol lipids","CF.Subclass":"Terpene glycosides","CF.Direct.parent":"Triterpene glycosides","RTP":"7.12"},{"Metabolite":"N-CYCLOOCTYL-2-PHENOXY-PROPIONAMIDE","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"7.989","Precursor.M.Z":"121.065","Adduct":"[M+H-C9H17NO]+","Collision.energy":"40","Entropy":"2.045","Total.intensity":"164123","Prec.Purity":"0.875","Compound.name":"N-Cyclooctyl-2-phenoxypropanamide","IUPAC.or.systematic.name":"N-cyclooctyl-2-phenoxy-propionamide","RefMet.name":"","Database.ID":"2897836","Source.database":"PubChem","Formula":"C17H25NO2","InChIKey":"HBDAXRJUCIFMBC-UHFFFAOYSA-N","SMILES":"CC(C(=O)NC1CCCCCCC1)OC2=CC=CC=C2","Score":"694","MSMS.entropy.score":"0.713","Dot.product":"812","Reverse.dot.product":"905","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Benzenoids","CF.Class":"Phenol ethers","CF.Subclass":"","CF.Direct.parent":"Phenol ethers","RTP":"8.51"},{"Metabolite":"ALPHA-LINOLENOYL-EA","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"10.278","Precursor.M.Z":"322.2739","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"2.889","Total.intensity":"15516044","Prec.Purity":"0.979","Compound.name":"Alpha-Linolenoyl ethanolamide","IUPAC.or.systematic.name":"(9Z,12Z,15Z)-N-(2-hydroxyethyl)octadeca-9,12,15-trienamide","RefMet.name":"alpha-linolenoyl-EA","Database.ID":"HMDB0013624","Source.database":"HMDB","Formula":"C20H35NO2","InChIKey":"HBJXRRXWHSHZPU-PDBXOOCHSA-N","SMILES":"CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC(=O)NCCO","Score":"946","MSMS.entropy.score":"0.904","Dot.product":"957","Reverse.dot.product":"967","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organic nitrogen compounds","CF.Class":"Organonitrogen 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derivatives","CF.Class":"Carboxylic acids and derivatives","CF.Subclass":"Amino acids, peptides, and analogues","CF.Direct.parent":"Phenylalanine and derivatives","RTP":"1.82"},{"Metabolite":"(Z)-2-OCT-7-ENYLPENT-2-ENEDIOIC ACID","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"4.025","Precursor.M.Z":"195.1372","Adduct":"[M+H-CH2O2]+","Collision.energy":"20","Entropy":"3.214","Total.intensity":"690637","Prec.Purity":"0.705","Compound.name":"(Z)-2-Oct-7-enylpent-2-enedioic acid","IUPAC.or.systematic.name":"(Z)-2-oct-7-enylpent-2-enedioic acid","RefMet.name":"","Database.ID":"125416081","Source.database":"PubChem","Formula":"C13H20O4","InChIKey":"IQDBNCDDNJCNDB-LUAWRHEFSA-N","SMILES":"C=CCCCCCC/C(=C/CC(=O)O)/C(=O)O","Score":"637","MSMS.entropy.score":"0.679","Dot.product":"701","Reverse.dot.product":"893","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Fatty Acyls","CF.Subclass":"Fatty acids and conjugates","CF.Direct.parent":"Medium-chain fatty acids","RTP":"4.15"},{"Metabolite":"(6E,10E)-3,7,11,15-TETRAMETHYLHEXADECA-1,6,10,14-TETRAEN-3-OL","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"9.661","Precursor.M.Z":"484.327","Adduct":"[M+H-H2O]+","Collision.energy":"20","Entropy":"3.286","Total.intensity":"16068130","Prec.Purity":"0.977","Compound.name":"geranyllinalool","IUPAC.or.systematic.name":"(6E,10E)-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-ol","RefMet.name":"","Database.ID":"CHEBI:74299","Source.database":"ChEBI","Formula":"C20H34O","InChIKey":"IQDXAJNQKSIPGB-HQSZAHFGSA-N","SMILES":"CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CCC(C)(O)C=C","Score":"944","MSMS.entropy.score":"0.887","Dot.product":"947","Reverse.dot.product":"986","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Prenol lipids","CF.Subclass":"Diterpenoids","CF.Direct.parent":"Acyclic diterpenoids","RTP":"10.58"},{"Metabolite":"1-(1-ETHYL-3,5-DIMETHYL-PYRAZOL-4-YL)SULFONYLISONIPECOTIC ACID","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"2.491","Precursor.M.Z":"182.1288","Adduct":"[M+H]+","Collision.energy":"40","Entropy":"2.139","Total.intensity":"1985232","Prec.Purity":"0.942","Compound.name":"1-[(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxylic acid","IUPAC.or.systematic.name":"1-(1-ethyl-3,5-dimethyl-pyrazol-4-yl)sulfonylisonipecotic acid","RefMet.name":"","Database.ID":"7174608","Source.database":"PubChem","Formula":"C13H21N3O4S","InChIKey":"IQLHRFVHVIEJGI-UHFFFAOYSA-N","SMILES":"CCN1C(=C(C(=N1)C)S(=O)(=O)N2CCC(CC2)C(=O)O)C","Score":"866","MSMS.entropy.score":"0.782","Dot.product":"876","Reverse.dot.product":"888","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organoheterocyclic compounds","CF.Class":"Piperidines","CF.Subclass":"Piperidinecarboxylic acids and derivatives","CF.Direct.parent":"Piperidinecarboxylic acids","RTP":"3.33"},{"Metabolite":"2-PHENOXYPROPIONIC ACID ETHYL ESTER","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"6.473","Precursor.M.Z":"121.0649","Adduct":"[M+H-C3H6O2]+","Collision.energy":"40","Entropy":"2.059","Total.intensity":"221969","Prec.Purity":"0.85","Compound.name":"Ethyl 2-phenoxypropanoate","IUPAC.or.systematic.name":"2-phenoxypropionic acid ethyl ester","RefMet.name":"","Database.ID":"4496358","Source.database":"PubChem","Formula":"C11H14O3","InChIKey":"IQNBTWADYKHANG-UHFFFAOYSA-N","SMILES":"CCOC(=O)C(C)OC1=CC=CC=C1","Score":"800","MSMS.entropy.score":"0.752","Dot.product":"868","Reverse.dot.product":"933","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Benzenoids","CF.Class":"Benzene and substituted derivatives","CF.Subclass":"2-phenoxypropionic acid esters","CF.Direct.parent":"2-phenoxypropionic acid esters","RTP":"5.7"},{"Metabolite":"(3S,5R,8S)-2-(BENZOYLOXYMETHYL)-8-METHYL-3-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-9,10-DIOXATETRACYCLO[4.3.1.02,5.03,8]DECANE-6-SULFONIC ACID","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"4.349","Precursor.M.Z":"404.2108","Adduct":"[M+NH4]+","Collision.energy":"40","Entropy":"3.372","Total.intensity":"474828","Prec.Purity":"0.46","Compound.name":"(3S,5R,8S)-2-(Benzoyloxymethyl)-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decane-6-sulfonic acid","IUPAC.or.systematic.name":"(3S,5R,8S)-2-(benzoyloxymethyl)-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decane-6-sulfonic acid","RefMet.name":"","Database.ID":"56776350","Source.database":"PubChem","Formula":"C23H28O13S","InChIKey":"IRBLIRNSGBXQFB-HJOPEMAASA-N","SMILES":"C[C@]12CC3([C@@H]4C[C@@]1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)S(=O)(=O)O","Score":"453","MSMS.entropy.score":"0.657","Dot.product":"656","Reverse.dot.product":"779","MSMS.library.name":"MONA","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Prenol lipids","CF.Subclass":"Terpene glycosides","CF.Direct.parent":"Terpene glycosides","RTP":"3.43"},{"Metabolite":"2-ETHOXY-3,3-DIMETHYL-2,3-DIHYDRO-1-BENZOFURAN-5-YL METHANESULFONATE","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"5.32","Precursor.M.Z":"133.0494","Adduct":"[M+NH4]+","Collision.energy":"40","Entropy":"2.691","Total.intensity":"271897","Prec.Purity":"0.643","Compound.name":"2-ethoxy-3,3-dimethyl-2,3-dihydro-1-benzofuran-5-yl methanesulfonate","IUPAC.or.systematic.name":"2-ethoxy-3,3-dimethyl-2,3-dihydro-1-benzofuran-5-yl methanesulfonate","RefMet.name":"","Database.ID":"CHEBI:83768","Source.database":"ChEBI","Formula":"C13H18O5S","InChIKey":"IRCMYGHHKLLGHV-UHFFFAOYSA-N","SMILES":"CCOC1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C","Score":"828","MSMS.entropy.score":"0.794","Dot.product":"872","Reverse.dot.product":"946","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organoheterocyclic compounds","CF.Class":"Coumarans","CF.Subclass":"NA","CF.Direct.parent":"Coumarans","RTP":"5.22"},{"Metabolite":"BENZYL BUTYL PHTHALATE","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"8.698","Precursor.M.Z":"313.1442","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"0.828","Total.intensity":"1008232","Prec.Purity":"0.827","Compound.name":"Butylbenzyl phthalate","IUPAC.or.systematic.name":"","RefMet.name":"Benzyl butyl phthalate","Database.ID":"CHEBI:34595","Source.database":"ChEBI","Formula":"C19H20O4","InChIKey":"IRIAEXORFWYRCZ-UHFFFAOYSA-N","SMILES":"CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1","Score":"727","MSMS.entropy.score":"0.701","Dot.product":"971","Reverse.dot.product":"989","MSMS.library.name":"MONA","CF.Kingdom":"Organic compounds","CF.Superclass":"Benzenoids","CF.Class":"Benzene and substituted derivatives","CF.Subclass":"Benzoic acids and derivatives","CF.Direct.parent":"Benzoic acid esters","RTP":"8.86"},{"Metabolite":"2-PYRIDYL-(3,4,5-TRIMETHOXYBENZYL)AMINE","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"4.828","Precursor.M.Z":"325.1506","Adduct":"[M+H-C5H6N2]+","Collision.energy":"40","Entropy":"3.393","Total.intensity":"917019","Prec.Purity":"0.917","Compound.name":"N-[(3,4,5-Trimethoxyphenyl)methyl]pyridin-2-amine","IUPAC.or.systematic.name":"2-pyridyl-(3,4,5-trimethoxybenzyl)amine","RefMet.name":"","Database.ID":"12373545","Source.database":"PubChem","Formula":"C15H18N2O3","InChIKey":"IRTIVZTUONVXHU-UHFFFAOYSA-N","SMILES":"COC1=CC(=CC(=C1OC)OC)CNC2=CC=CC=N2","Score":"874","MSMS.entropy.score":"0.854","Dot.product":"879","Reverse.dot.product":"938","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Benzenoids","CF.Class":"Benzene and substituted derivatives","CF.Subclass":"Benzylamines","CF.Direct.parent":"2-benzylaminopyridines","RTP":"5.65"},{"Metabolite":"(5S,8R,9S,10S,13S,14S)-10,13-DIMETHYL-1,4,5,6,7,8,9,11,12,14,15,16-DODECAHYDROCYCLOPENTA[A]PHENANTHREN-17-ONE","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"8.871","Precursor.M.Z":"273.2207","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"3.581","Total.intensity":"2376784","Prec.Purity":"0.97","Compound.name":"5a-Androst-2-en-17-one","IUPAC.or.systematic.name":"(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one","RefMet.name":"","Database.ID":"101928","Source.database":"PubChem","Formula":"C19H28O","InChIKey":"ISJVDMWNISUFRJ-HKQXQEGQSA-N","SMILES":"C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@H]4[C@@]3(CC=CC4)C","Score":"875","MSMS.entropy.score":"0.871","Dot.product":"873","Reverse.dot.product":"920","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Steroids and steroid derivatives","CF.Subclass":"Androstane steroids","CF.Direct.parent":"Androstane steroids","RTP":"9.37"},{"Metabolite":"2-[1-[4,5-DIHYDROXY-3-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]INDOL-3-YL]ACETIC ACID","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"1.853","Precursor.M.Z":"176.0706","Adduct":"[M+H-C11H18O9]+","Collision.energy":"40","Entropy":"2.047","Total.intensity":"39152087","Prec.Purity":"0.971","Compound.name":"MCULE-2821193459","IUPAC.or.systematic.name":"2-[1-[4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]indol-3-yl]acetic acid","RefMet.name":"","Database.ID":"57509515","Source.database":"PubChem","Formula":"C21H27NO11","InChIKey":"ISMUGWMKUVABAZ-XRNKWZDJSA-N","SMILES":"C1C(C(C(C(O1)N2C=C(C3=CC=CC=C32)CC(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O","Score":"962","MSMS.entropy.score":"0.842","Dot.product":"951","Reverse.dot.product":"951","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organoheterocyclic compounds","CF.Class":"Indoles and derivatives","CF.Subclass":"Indolyl carboxylic acids and derivatives","CF.Direct.parent":"Indole-3-acetic acid derivatives","RTP":"2.49"},{"Metabolite":"ETHYL (4Z,7Z,10Z,13Z,16Z,19Z)-DOCOSA-4,7,10,13,16,19-HEXAENOATE","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"12.683","Precursor.M.Z":"357.2792","Adduct":"[M+H]+","Collision.energy":"40","Entropy":"3.252","Total.intensity":"9987890","Prec.Purity":"0.904","Compound.name":"ethyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate","IUPAC.or.systematic.name":"ethyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate","RefMet.name":"","Database.ID":"CHEBI:84945","Source.database":"ChEBI","Formula":"C24H36O2","InChIKey":"ITNKVODZACVXDS-YNUSHXQLSA-N","SMILES":"CCOC(=O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC","Score":"952","MSMS.entropy.score":"0.869","Dot.product":"961","Reverse.dot.product":"977","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Fatty Acyls","CF.Subclass":"Fatty acid esters","CF.Direct.parent":"Fatty acid esters","RTP":"11.8"},{"Metabolite":"(2E,4E,6E)-11-(1,3-BENZODIOXOL-5-YL)-N-ISOBUTYL-UNDECA-2,4,6-TRIENAMIDE","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"9.663","Precursor.M.Z":"356.2215","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"2.784","Total.intensity":"9168146","Prec.Purity":"0.986","Compound.name":"(2E,4E,6E)-11-(1,3-Benzodioxol-5-yl)-N-(2-methylpropyl)undeca-2,4,6-trienamide","IUPAC.or.systematic.name":"(2E,4E,6E)-11-(1,3-benzodioxol-5-yl)-N-isobutyl-undeca-2,4,6-trienamide","RefMet.name":"","Database.ID":"124875718","Source.database":"PubChem","Formula":"C22H29NO3","InChIKey":"ITXVWRWWWSDXOY-HNZFQPFYSA-N","SMILES":"CC(C)CNC(=O)/C=C/C=C/C=C/CCCCC1=CC2=C(C=C1)OCO2","Score":"952","MSMS.entropy.score":"0.908","Dot.product":"967","Reverse.dot.product":"968","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organoheterocyclic compounds","CF.Class":"Benzodioxoles","CF.Subclass":"","CF.Direct.parent":"Benzodioxoles","RTP":"9.93"},{"Metabolite":"(2S,6S,10S,15S,20S,23R)-6,10,23-TRIMETHYL-4-AZAHEXACYCLO[12.11.0.02,11.04,9.015,24.018,23]PENTACOSANE-10,17,20-TRIOL","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"8.929","Precursor.M.Z":"432.3464","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"0.108","Total.intensity":"4546180","Prec.Purity":"0.939","Compound.name":"(2S,6S,10S,15S,20S,23R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol","IUPAC.or.systematic.name":"","RefMet.name":"","Database.ID":"5320445","Source.database":"PubChem","Formula":"C27H45NO3","InChIKey":"IUKLSMSEHKDIIP-YFOFEFMNSA-N","SMILES":"C[C@H]1CCC2[C@@](C3CCC4[C@@H]5CC(C6C[C@H](CC[C@@]6(C5CC4[C@@H]3CN2C1)C)O)O)(C)O","Score":"577","MSMS.entropy.score":"0.812","Dot.product":"970","Reverse.dot.product":"971","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Steroids and steroid derivatives","CF.Subclass":"Steroidal alkaloids","CF.Direct.parent":"Cerveratrum-type alkaloids","RTP":"9.22"},{"Metabolite":"2-METHOXY-4-[(1E)-PROP-1-EN-1-YL]PHENYL ACETATE","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"6.526","Precursor.M.Z":"207.1016","Adduct":"[M+H]+","Collision.energy":"40","Entropy":"2.702","Total.intensity":"9521757","Prec.Purity":"0.973","Compound.name":"Isoeugenyl acetate","IUPAC.or.systematic.name":"2-methoxy-4-[(1E)-prop-1-en-1-yl]phenyl acetate","RefMet.name":"","Database.ID":"HMDB0032348","Source.database":"HMDB","Formula":"C12H14O3","InChIKey":"IUSBVFZKQJGVEP-SNAWJCMRSA-N","SMILES":"COC1=C(OC(C)=O)C=CC(\\C=C\\C)=C1","Score":"806","MSMS.entropy.score":"0.741","Dot.product":"834","Reverse.dot.product":"851","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Benzenoids","CF.Class":"Phenol esters","CF.Subclass":"NA","CF.Direct.parent":"Phenol esters","RTP":"5.78"},{"Metabolite":"4-[(E)-3-[4,5-DIHYDROXY-6-METHYLOL-3-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXY-TETRAHYDROPYRAN-2-YL]OXYBUT-1-ENYL]-4-HYDROXY-3,5,5-TRIMETHYL-CYCLOHEX-2-EN-1-ONE","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"3.759","Precursor.M.Z":"207.1377","Adduct":"[M+H-C12H22O11]+","Collision.energy":"20","Entropy":"3.091","Total.intensity":"619940","Prec.Purity":"0.802","Compound.name":"4-[(E)-3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybut-1-enyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one","IUPAC.or.systematic.name":"4-[(E)-3-[4,5-dihydroxy-6-methylol-3-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxybut-1-enyl]-4-hydroxy-3,5,5-trimethyl-cyclohex-2-en-1-one","RefMet.name":"","Database.ID":"129008966","Source.database":"PubChem","Formula":"C25H40O13","InChIKey":"IVORNVLYHQXABJ-AATRIKPKSA-N","SMILES":"CC1=CC(=O)CC(C1(/C=C/C(C)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O)O)(C)C","Score":"626","MSMS.entropy.score":"0.751","Dot.product":"740","Reverse.dot.product":"882","MSMS.library.name":"NIST20 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derivatives","RTP":"3.61"},{"Metabolite":"3-[(2Z)-2-[[3-(2-CARBOXYETHYL)-5-[[(2S)-3-ETHYL-4-METHYL-5-OXO-1,2-DIHYDROPYRROL-2-YL]METHYL]-4-METHYL-1H-PYRROL-2-YL]METHYLENE]-5-[[(2S)-4-ETHYL-3-METHYL-5-OXO-1,2-DIHYDROPYRROL-2-YL]METHYL]-4-METHYL-PYRROL-3-YL]PROPANOIC ACID","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"5.359","Precursor.M.Z":"593.332","Adduct":"[M+H]+","Collision.energy":"40","Entropy":"3.105","Total.intensity":"855240746","Prec.Purity":"0.973","Compound.name":"UROBILIN","IUPAC.or.systematic.name":"3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[[(2S)-3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylene]-5-[[(2S)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-pyrrol-3-yl]propanoic 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pyrroles","CF.Direct.parent":"Diphenylpyrroles","RTP":"8.17"},{"Metabolite":"2,3,14-TRIHYDROXY-10,13-DIMETHYL-17-(1,3,5-TRIHYDROXY-1,5-DIMETHYL-HEXYL)-2,3,4,5,9,11,12,15,16,17-DECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-6-ONE","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"5.224","Precursor.M.Z":"465.3212","Adduct":"[M+H-2H2O]+","Collision.energy":"40","Entropy":"3.75","Total.intensity":"1116671","Prec.Purity":"0.93","Compound.name":"2,3,14-Trihydroxy-10,13-dimethyl-17-(2,4,6-trihydroxy-6-methylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one","IUPAC.or.systematic.name":"2,3,14-trihydroxy-10,13-dimethyl-17-(1,3,5-trihydroxy-1,5-dimethyl-hexyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one","RefMet.name":"","Database.ID":"23900102","Source.database":"PubChem","Formula":"C27H44O7","InChIKey":"KFDXTFNNJRBTMR-UHFFFAOYSA-N","SMILES":"CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(CC(CC(C)(C)O)O)O)O","Score":"894","MSMS.entropy.score":"0.855","Dot.product":"906","Reverse.dot.product":"961","MSMS.library.name":"NIST20 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analogues","CF.Direct.parent":"Dipeptides","RTP":"3.64"},{"Metabolite":"(1~{R},4~{S},5~{R},9~{S},10~{R},13~{S})-14-KETO-5,9,13-TRIMETHYL-TETRACYCLO[11.2.1.0^{1,10}.0^{4,9}]HEXADECANE-5-CARBOXYLIC ACID","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"6.945","Precursor.M.Z":"319.2261","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"2.928","Total.intensity":"4290316","Prec.Purity":"0.993","Compound.name":"Isosteviol","IUPAC.or.systematic.name":"(1~{R},4~{S},5~{R},9~{S},10~{R},13~{S})-14-keto-5,9,13-trimethyl-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid","RefMet.name":"","Database.ID":"99514","Source.database":"PubChem","Formula":"C20H30O3","InChIKey":"KFVUFODCZDRVSS-XGBBNYNSSA-N","SMILES":"C[C@]12CC[C@H]3[C@@]4(CCC[C@@]([C@H]4CC[C@@]3(C1)CC2=O)(C)C(=O)O)C","Score":"969","MSMS.entropy.score":"0.906","Dot.product":"976","Reverse.dot.product":"981","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like 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MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Prenol 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(9Z)-hexadec-9-enoate","RefMet.name":"","Database.ID":"CHEBI:133596","Source.database":"ChEBI","Formula":"C19H36O4","InChIKey":"KVYUBFKSKZWZSV-FPLPWBNLSA-N","SMILES":"OCC(COC(=O)CCCCCCC/C=C\\CCCCCC)O","Score":"894","MSMS.entropy.score":"0.856","Dot.product":"908","Reverse.dot.product":"913","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Glycerolipids","CF.Subclass":"Monoradylglycerols","CF.Direct.parent":"1-monoacylglycerols","RTP":"9.85"},{"Metabolite":"3-(1-HYDROXY-4-METHYL-HEXYL)-5-METHYLOL-TETRAHYDROFURAN-2-ONE","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"5.328","Precursor.M.Z":"213.1485","Adduct":"[M+H-H2O]+","Collision.energy":"20","Entropy":"3.135","Total.intensity":"11415415","Prec.Purity":"0.991","Compound.name":"5-(Hydroxymethyl)-3-(1-hydroxy-4-methylhexyl)oxolan-2-one","IUPAC.or.systematic.name":"3-(1-hydroxy-4-methyl-hexyl)-5-methylol-tetrahydrofuran-2-one","RefMet.name":"","Database.ID":"23930375","Source.database":"PubChem","Formula":"C12H22O4","InChIKey":"KWEIJKWXQKCOKC-UHFFFAOYSA-N","SMILES":"CCC(C)CCC(C1CC(OC1=O)CO)O","Score":"870","MSMS.entropy.score":"0.821","Dot.product":"899","Reverse.dot.product":"904","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Fatty Acyls","CF.Subclass":"Fatty alcohols","CF.Direct.parent":"Fatty alcohols","RTP":"4.6"},{"Metabolite":"GUINEENSINE","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"10.74","Precursor.M.Z":"384.2535","Adduct":"[M+H]+","Collision.energy":"40","Entropy":"2.397","Total.intensity":"21777346","Prec.Purity":"0.967","Compound.name":"Guineensine","IUPAC.or.systematic.name":"","RefMet.name":"","Database.ID":"FDB006627","Source.database":"FoodDB","Formula":"C24H33NO3","InChIKey":"LABDNHMJCNMPGH-UHFFFAOYSA-N","SMILES":"CC(C)CNC(=O)\\C=C\\C=C\\CCCCCC\\C=C\\C1=CC=C2OCOC2=C1","Score":"945","MSMS.entropy.score":"0.859","Dot.product":"966","Reverse.dot.product":"975","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"NA","CF.Superclass":"NA","CF.Class":"NA","CF.Subclass":"NA","CF.Direct.parent":"NA","RTP":"11.24"},{"Metabolite":"(2R,3R,4S,5R,6R)-2-[[7-[(2R,3R,4R,5S)-3,4-DIHYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]OXY-2,4B,8,8-TETRAMETHYL-2-VINYL-4,4A,5,6,7,8A,9,10-OCTAHYDRO-3H-PHENANTHREN-3-YL]OXY]-6-METHYL-TETRAHYDROPYRAN-3,4,5-TRIOL","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"6.383","Precursor.M.Z":"451.3056","Adduct":"[M+H-C5H8O4]+","Collision.energy":"40","Entropy":"3.433","Total.intensity":"272302","Prec.Purity":"0.201","Compound.name":"(2R,3R,4S,5R,6R)-2-[[7-[(2R,3R,4R,5S)-3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol","IUPAC.or.systematic.name":"(2R,3R,4S,5R,6R)-2-[[7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]oxy-2,4b,8,8-tetramethyl-2-vinyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-6-methyl-tetrahydropyran-3,4,5-triol","RefMet.name":"","Database.ID":"24013853","Source.database":"PubChem","Formula":"C31H50O10","InChIKey":"LABWQTNVUKYYIP-ANNCGNFZSA-N","SMILES":"C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2CC3C(=CC2(C)C=C)CCC4C3(CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H](O5)CO)O)O)C)O)O)O","Score":"567","MSMS.entropy.score":"0.692","Dot.product":"739","Reverse.dot.product":"842","MSMS.library.name":"NIST20 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compounds","CF.Superclass":"Benzenoids","CF.Class":"Phenols","CF.Subclass":"Benzenediols","CF.Direct.parent":"Catecholamines and derivatives","RTP":"1.49"},{"Metabolite":"LICOARYLCOUMARIN","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"6.143","Precursor.M.Z":"383.1126","Adduct":"[M+H]+","Collision.energy":"40","Entropy":"3.969","Total.intensity":"746844","Prec.Purity":"0.949","Compound.name":"Licoarylcoumarin","IUPAC.or.systematic.name":"","RefMet.name":"","Database.ID":"LMPK12160019","Source.database":"LipidMaps","Formula":"C21H20O6","InChIKey":"LCRIQVFKVCYUAO-UHFFFAOYSA-N","SMILES":"C=1(C=C(C2=C(C1C(C=C)(C)C)OC(C(=C2)C3=CC=C(C=C3O)O)=O)OC)O","Score":"609","MSMS.entropy.score":"0.684","Dot.product":"724","Reverse.dot.product":"855","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Phenylpropanoids and polyketides","CF.Class":"Isoflavonoids","CF.Subclass":"Hydroxyisoflavonoids","CF.Direct.parent":"Hydroxyisoflavonoids","RTP":"7.08"},{"Metabolite":"CROTONIC ACID","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"0.686","Precursor.M.Z":"87.0437","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"1.141","Total.intensity":"472754","Prec.Purity":"0.99","Compound.name":"But-2-enoic acid","IUPAC.or.systematic.name":"(2E)-but-2-enoic acid","RefMet.name":"Crotonic acid","Database.ID":"HMDB0010720","Source.database":"HMDB","Formula":"C4H6O2","InChIKey":"LDHQCZJRKDOVOX-NSCUHMNNSA-N","SMILES":"C\\C=C\\C(O)=O","Score":"332","MSMS.entropy.score":"0.653","Dot.product":"617","Reverse.dot.product":"999","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Fatty Acyls","CF.Subclass":"Fatty acids and conjugates","CF.Direct.parent":"Straight chain fatty acids","RTP":"0.88"},{"Metabolite":"3-[3-[(4-FLUOROPHENYL)SULFONYLAMINO]-1,2,3,4-TETRAHYDROCARBAZOL-9-YL]PROPIONIC ACID","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"4.468","Precursor.M.Z":"342.2065","Adduct":"[M+H-C6H6FNO2S]+","Collision.energy":"80","Entropy":"1.571","Total.intensity":"2046362","Prec.Purity":"0.687","Compound.name":"BAY-u3405","IUPAC.or.systematic.name":"3-[3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propionic acid","RefMet.name":"","Database.ID":"5036","Source.database":"PubChem","Formula":"C21H21FN2O4S","InChIKey":"LDXDSHIEDAPSSA-UHFFFAOYSA-N","SMILES":"C1CC2=C(CC1NS(=O)(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4N2CCC(=O)O","Score":"480","MSMS.entropy.score":"0.65","Dot.product":"789","Reverse.dot.product":"862","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organoheterocyclic compounds","CF.Class":"Indoles and 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analogues","CF.Direct.parent":"Dipeptides","RTP":"1.29"},{"Metabolite":"2-ETHYL-3-METHYLPYRAZINE","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"3.861","Precursor.M.Z":"193.1699","Adduct":"[M+H]+","Collision.energy":"40","Entropy":"2.827","Total.intensity":"245973","Prec.Purity":"1","Compound.name":"2-Ethyl-3-methylpyrazine, 9CI","IUPAC.or.systematic.name":"2-ethyl-3-methylpyrazine","RefMet.name":"","Database.ID":"HMDB0041254","Source.database":"HMDB","Formula":"C7H10N2","InChIKey":"LNIMMWYNSBZESE-UHFFFAOYSA-N","SMILES":"CCC1=C(C)N=CC=N1","Score":"688","MSMS.entropy.score":"0.753","Dot.product":"796","Reverse.dot.product":"894","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organoheterocyclic compounds","CF.Class":"Diazines","CF.Subclass":"Pyrazines","CF.Direct.parent":"Pyrazines","RTP":"3.92"},{"Metabolite":"DIMETHYL 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compounds","RTP":"6.08"},{"Metabolite":"NORFENEFRINE","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"1.163","Precursor.M.Z":"197.0915","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"1.327","Total.intensity":"4644605","Prec.Purity":"0.928","Compound.name":"norfenefrine","IUPAC.or.systematic.name":"","RefMet.name":"","Database.ID":"CHEBI:134779","Source.database":"ChEBI","Formula":"C8H11NO2","InChIKey":"LRCXRAABFLIVAI-UHFFFAOYSA-N","SMILES":"NCC(O)C1=CC(O)=CC=C1","Score":"263","MSMS.entropy.score":"0.676","Dot.product":"797","Reverse.dot.product":"999","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Benzenoids","CF.Class":"Phenols","CF.Subclass":"1-hydroxy-4-unsubstituted benzenoids","CF.Direct.parent":"1-hydroxy-4-unsubstituted benzenoids","RTP":"2.07"},{"Metabolite":"XANTHINE","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"1.03","Precursor.M.Z":"153.0406","Adduct":"[M+H]+","Collision.energy":"80","Entropy":"1.271","Total.intensity":"3595708","Prec.Purity":"0.967","Compound.name":"Xanthine","IUPAC.or.systematic.name":"2,3,6,7-tetrahydro-1H-purine-2,6-dione","RefMet.name":"Xanthine","Database.ID":"HMDB0000292","Source.database":"HMDB","Formula":"C5H4N4O2","InChIKey":"LRFVTYWOQMYALW-UHFFFAOYSA-N","SMILES":"O=C1NC2=C(NC=N2)C(=O)N1","Score":"944","MSMS.entropy.score":"0.812","Dot.product":"969","Reverse.dot.product":"969","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organoheterocyclic compounds","CF.Class":"Imidazopyrimidines","CF.Subclass":"Purines and purine derivatives","CF.Direct.parent":"Xanthines","RTP":"1.07"},{"Metabolite":"L-LEUCYL-L-THREONINE","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"2.232","Precursor.M.Z":"233.1494","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"0.593","Total.intensity":"13060391","Prec.Purity":"0.919","Compound.name":"Leu-Thr","IUPAC.or.systematic.name":"L-leucyl-L-threonine","RefMet.name":"","Database.ID":"CHEBI:73589","Source.database":"ChEBI","Formula":"C10H20N2O4","InChIKey":"LRKCBIUDWAXNEG-CSMHCCOUSA-N","SMILES":"CC(C)C[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(O)=O","Score":"694","MSMS.entropy.score":"0.827","Dot.product":"944","Reverse.dot.product":"973","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organic acids and derivatives","CF.Class":"Carboxylic acids and derivatives","CF.Subclass":"Amino acids, peptides, and analogues","CF.Direct.parent":"Dipeptides","RTP":"1.26"},{"Metabolite":"3-(4-HYDROXYBENZYL)-2,3,6,7,8,8A-HEXAHYDROPYRROLO[1,2-A]PYRAZINE-1,4-QUINONE","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"3.189","Precursor.M.Z":"291.145","Adduct":"[M+H]+","Collision.energy":"40","Entropy":"1.401","Total.intensity":"779856","Prec.Purity":"0.636","Compound.name":"3-[(4-Hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione","IUPAC.or.systematic.name":"3-(4-hydroxybenzyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-quinone","RefMet.name":"","Database.ID":"371682","Source.database":"PubChem","Formula":"C14H16N2O3","InChIKey":"LSGOTAXPWMCUCK-UHFFFAOYSA-N","SMILES":"C1CC2C(=O)NC(C(=O)N2C1)CC3=CC=C(C=C3)O","Score":"593","MSMS.entropy.score":"0.655","Dot.product":"777","Reverse.dot.product":"815","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organic acids and derivatives","CF.Class":"Carboxylic acids and 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lipids","CF.Subclass":"Diterpenoids","CF.Direct.parent":"Acyclic diterpenoids","RTP":"10.2"},{"Metabolite":"7-[(1R,2R,3R)-3-HYDROXY-2-[(E,3S)-3-HYDROXYOCT-1-ENYL]-5-KETO-CYCLOPENTYL]ENANTHIC ACID ETHYL ESTER","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"8.457","Precursor.M.Z":"403.2971","Adduct":"[M+H-C2H10O3]+","Collision.energy":"40","Entropy":"3.328","Total.intensity":"466290","Prec.Purity":"0.906","Compound.name":"Prostaglandin E1 ethyl ester","IUPAC.or.systematic.name":"7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-keto-cyclopentyl]enanthic acid ethyl ester","RefMet.name":"","Database.ID":"9800148","Source.database":"PubChem","Formula":"C22H38O5","InChIKey":"LVDCZROIKIHUKJ-QZCLESEGSA-N","SMILES":"CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)OCC)O)O","Score":"817","MSMS.entropy.score":"0.754","Dot.product":"853","Reverse.dot.product":"929","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Fatty Acyls","CF.Subclass":"Eicosanoids","CF.Direct.parent":"Prostaglandins and related compounds","RTP":"8.61"},{"Metabolite":"ETHYL (9Z)-OCTADEC-9-ENOATE","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"11.68","Precursor.M.Z":"311.294","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"3.375","Total.intensity":"10315003","Prec.Purity":"0.976","Compound.name":"ethyl oleate","IUPAC.or.systematic.name":"ethyl (9Z)-octadec-9-enoate","RefMet.name":"","Database.ID":"CHEBI:84940","Source.database":"ChEBI","Formula":"C20H38O2","InChIKey":"LVGKNOAMLMIIKO-QXMHVHEDSA-N","SMILES":"CCCCCCCC\\C=C/CCCCCCCC(=O)OCC","Score":"984","MSMS.entropy.score":"0.937","Dot.product":"986","Reverse.dot.product":"987","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Fatty Acyls","CF.Subclass":"Fatty acid esters","CF.Direct.parent":"Fatty acid esters","RTP":"11.54"},{"Metabolite":"ACETIC ACID 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lipids","CF.Subclass":"Triterpenoids","CF.Direct.parent":"Triterpenoids","RTP":"10.82"},{"Metabolite":"(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-HYDROXY-6-[[6-HYDROXY-7,9,13-TRIMETHYL-6-[3-METHYL-4-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-BUTYL]-5-OXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOS-18-EN-16-YL]OXY]-2-METHYLOL-5-[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-3-YL]OXY-6-METHYL-TETRAHYDROPYRAN-3,4,5-TRIOL","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"6.131","Precursor.M.Z":"563.2937","Adduct":"[M+H]+","Collision.energy":"40","Entropy":"3.828","Total.intensity":"524912","Prec.Purity":"0.453","Compound.name":"(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-Hydroxy-2-(hydroxymethyl)-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol","IUPAC.or.systematic.name":"(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]eicos-18-en-16-yl]oxy]-2-methylol-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol","RefMet.name":"","Database.ID":"75528903","Source.database":"PubChem","Formula":"C51H84O22","InChIKey":"LVTJOONKWUXEFR-NZIBUMTKSA-N","SMILES":"C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC8C7C(C(O8)(CCC(C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)C)C)C)CO)O)O)O","Score":"489","MSMS.entropy.score":"0.676","Dot.product":"681","Reverse.dot.product":"833","MSMS.library.name":"NIST20 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derivatives","CF.Subclass":"Phenylacetamides","CF.Direct.parent":"Phenylacetamides","RTP":"3.96"},{"Metabolite":"2,6-DIMETHYL-4-(METHYLTHIO)PHENOL","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"5.766","Precursor.M.Z":"224.1286","Adduct":"[M+H-CH4S]+","Collision.energy":"40","Entropy":"2.49","Total.intensity":"430656","Prec.Purity":"0.765","Compound.name":"Phenol, 2,6-dimethyl-4-(methylthio)-","IUPAC.or.systematic.name":"2,6-dimethyl-4-(methylthio)phenol","RefMet.name":"","Database.ID":"291784","Source.database":"PubChem","Formula":"C9H12OS","InChIKey":"MGOOYXDTXUPBTC-UHFFFAOYSA-N","SMILES":"CC1=CC(=CC(=C1O)C)SC","Score":"668","MSMS.entropy.score":"0.729","Dot.product":"778","Reverse.dot.product":"907","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Benzenoids","CF.Class":"Phenols","CF.Subclass":"Cresols","CF.Direct.parent":"Ortho cresols","RTP":"5.3"},{"Metabolite":"(2S)-2-AMINO-2-(3-CHLOROPHENYL)ACETIC 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derivatives","RTP":"2.02"},{"Metabolite":"(4AS,6AS,6BR,10S,12AR,14BS)-10-[(2S,3R,4S,5R,6R)-3,5-DIHYDROXY-6-METHYLOL-4-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID [(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL] ESTER","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"6.905","Precursor.M.Z":"439.3562","Adduct":"[M+H-C18H32O16]+","Collision.energy":"20","Entropy":"2.973","Total.intensity":"1785713","Prec.Purity":"0.732","Compound.name":"[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,10S,12aR,14bS)-10-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate","IUPAC.or.systematic.name":"(4aS,6aS,6bR,10S,12aR,14bS)-10-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-methylol-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] ester","RefMet.name":"","Database.ID":"110062417","Source.database":"PubChem","Formula":"C48H78O18","InChIKey":"MHCDFIFLMYBWIV-ZTRMDWOJSA-N","SMILES":"C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O","Score":"585","MSMS.entropy.score":"0.678","Dot.product":"784","Reverse.dot.product":"887","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Prenol lipids","CF.Subclass":"Terpene glycosides","CF.Direct.parent":"Triterpene glycosides","RTP":"7.44"},{"Metabolite":"4-(4-AMINOPHENYL)MORPHOLIN-3-ONE","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"3.236","Precursor.M.Z":"264.1343","Adduct":"[M+H]+","Collision.energy":"40","Entropy":"2.757","Total.intensity":"1446363","Prec.Purity":"0.856","Compound.name":"4-(4-Aminophenyl)morpholin-3-one","IUPAC.or.systematic.name":"4-(4-aminophenyl)morpholin-3-one","RefMet.name":"","Database.ID":"11194854","Source.database":"PubChem","Formula":"C10H12N2O2","InChIKey":"MHCRLDZZHOVFEE-UHFFFAOYSA-N","SMILES":"C1COCC(=O)N1C2=CC=C(C=C2)N","Score":"640","MSMS.entropy.score":"0.75","Dot.product":"772","Reverse.dot.product":"828","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organoheterocyclic compounds","CF.Class":"Oxazinanes","CF.Subclass":"Morpholines","CF.Direct.parent":"Phenylmorpholines","RTP":"2.79"},{"Metabolite":"15-(4-HYDROXY-1,5-DIMETHYL-HEX-5-ENYL)-7,7,12,16-TETRAMETHYL-PENTACYCLO[9.7.0.01,3.03,8.012,16]OCTADECAN-6-OL","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"11.525","Precursor.M.Z":"322.2819","Adduct":"[M+H-H2O]+","Collision.energy":"20","Entropy":"4.173","Total.intensity":"54348302","Prec.Purity":"1","Compound.name":"15-(5-Hydroxy-6-methylhept-6-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol","IUPAC.or.systematic.name":"15-(4-hydroxy-1,5-dimethyl-hex-5-enyl)-7,7,12,16-tetramethyl-pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol","RefMet.name":"","Database.ID":"14313590","Source.database":"PubChem","Formula":"C30H50O2","InChIKey":"MHGLNDDJLDJDBG-UHFFFAOYSA-N","SMILES":"CC(CCC(C(=C)C)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C","Score":"669","MSMS.entropy.score":"0.656","Dot.product":"735","Reverse.dot.product":"864","MSMS.library.name":"NIST20 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compounds","CF.Superclass":"Benzenoids","CF.Class":"Benzene and substituted derivatives","CF.Subclass":"","CF.Direct.parent":"Benzene and substituted derivatives","RTP":"2.54"},{"Metabolite":"(6E)-7-(2H-1,3-BENZODIOXOL-5-YL)-1-(PIPERIDIN-1-YL)HEPT-6-EN-1-ONE","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"8.366","Precursor.M.Z":"316.1909","Adduct":"[M+H]+","Collision.energy":"40","Entropy":"2.498","Total.intensity":"5680103","Prec.Purity":"0.977","Compound.name":"(E)-Piperolein A","IUPAC.or.systematic.name":"(6E)-7-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)hept-6-en-1-one","RefMet.name":"","Database.ID":"HMDB0030185","Source.database":"HMDB","Formula":"C19H25NO3","InChIKey":"MIWPBXQTBYPJEF-XBXARRHUSA-N","SMILES":"O=C(CCCC\\C=C\\C1=CC2=C(OCO2)C=C1)N1CCCCC1","Score":"728","MSMS.entropy.score":"0.773","Dot.product":"853","Reverse.dot.product":"868","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organoheterocyclic compounds","CF.Class":"Benzodioxoles","CF.Subclass":"NA","CF.Direct.parent":"Benzodioxoles","RTP":"8.44"},{"Metabolite":"(3R)-3-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"10.938","Precursor.M.Z":"426.3581","Adduct":"[M+H]+","Collision.energy":"40","Entropy":"0.88","Total.intensity":"3416891","Prec.Purity":"0.968","Compound.name":"Linoleyl carnitine","IUPAC.or.systematic.name":"(3R)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-4-(trimethylazaniumyl)butanoate","RefMet.name":"","Database.ID":"HMDB0006469","Source.database":"HMDB","Formula":"C25H45NO4","InChIKey":"MJLXQSQYKZWZCB-DQFWFXSYSA-N","SMILES":"CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C","Score":"787","MSMS.entropy.score":"0.686","Dot.product":"957","Reverse.dot.product":"974","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Fatty Acyls","CF.Subclass":"Fatty acid esters","CF.Direct.parent":"Acyl 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polyketides","CF.Class":"Macrolides and analogues","CF.Subclass":"","CF.Direct.parent":"Macrolides and analogues","RTP":"8.39"},{"Metabolite":"L-HISTIDYL-L-LEUCINE","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"2.135","Precursor.M.Z":"269.1605","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"1.43","Total.intensity":"9999586","Prec.Purity":"0.973","Compound.name":"His-Leu","IUPAC.or.systematic.name":"L-histidyl-L-leucine","RefMet.name":"","Database.ID":"CHEBI:5729","Source.database":"ChEBI","Formula":"C12H20N4O3","InChIKey":"MMFKFJORZBJVNF-UWVGGRQHSA-N","SMILES":"CC(C)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(O)=O","Score":"935","MSMS.entropy.score":"0.914","Dot.product":"974","Reverse.dot.product":"982","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organic acids and derivatives","CF.Class":"Carboxylic acids and derivatives","CF.Subclass":"Amino acids, peptides, and 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molecules","CF.Class":"Fatty Acyls","CF.Subclass":"Fatty amides","CF.Direct.parent":"N-acyl amines","RTP":"3.25"},{"Metabolite":"2-(3,4-DIMETHOXYPHENYL)-5,6,7,8-TETRAMETHOXY-4H-CHROMEN-4-ONE","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"6.9","Precursor.M.Z":"403.139","Adduct":"[M+H]+","Collision.energy":"40","Entropy":"4.315","Total.intensity":"3529443","Prec.Purity":"0.945","Compound.name":"Nobiletin","IUPAC.or.systematic.name":"2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-chromen-4-one","RefMet.name":"","Database.ID":"HMDB0029540","Source.database":"HMDB","Formula":"C21H22O8","InChIKey":"MRIAQLRQZPPODS-UHFFFAOYSA-N","SMILES":"COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC","Score":"842","MSMS.entropy.score":"0.765","Dot.product":"847","Reverse.dot.product":"901","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Phenylpropanoids and polyketides","CF.Class":"Flavonoids","CF.Subclass":"O-methylated 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compounds","CF.Class":"Azoles","CF.Subclass":"Pyrazoles","CF.Direct.parent":"Phenylpyrazoles","RTP":"5.65"},{"Metabolite":"(3S,4AR,6AR,6BS,8AS,12AS,14AR,14BR)-8A-(HYDROXYMETHYL)-4,4,6A,6B,11,11,14B-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,14,14A,14B-ICOSAHYDROPICEN-3-OL","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"11.451","Precursor.M.Z":"379.2808","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"3.317","Total.intensity":"2631802","Prec.Purity":"0.986","Compound.name":"Erythrodiol","IUPAC.or.systematic.name":"(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol","RefMet.name":"","Database.ID":"HMDB0002360","Source.database":"HMDB","Formula":"C30H50O2","InChIKey":"PSZDOEIIIJFCFE-OSQDELBUSA-N","SMILES":"[H][C@@]12CC(C)(C)CC[C@]1(CO)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C","Score":"860","MSMS.entropy.score":"0.744","Dot.product":"870","Reverse.dot.product":"984","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Prenol lipids","CF.Subclass":"Triterpenoids","CF.Direct.parent":"Triterpenoids","RTP":"11.23"},{"Metabolite":"(2S,3S,4S,5R,6R)-6-[[(3S,4S,6AR,6BS,8AR,9R,12AS,14BR)-9-HYDROXY-4,6A,6B,8A,11,11,14B-HEPTAMETHYL-4-METHYLOL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICEN-3-YL]OXY]-5-[(2S,3R,4S,5R,6R)-4,5-DIHYDROXY-6-METHYLOL-3-[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXY-3,4-DIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC 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derivatives","RTP":"3.04"},{"Metabolite":"(E)-OCTADEC-11-ENOIC ACID METHYL ESTER","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"12.089","Precursor.M.Z":"297.2787","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"3.504","Total.intensity":"851080","Prec.Purity":"0.883","Compound.name":"Methyl vaccenate","IUPAC.or.systematic.name":"(E)-octadec-11-enoic acid methyl ester","RefMet.name":"","Database.ID":"5364432","Source.database":"PubChem","Formula":"C19H36O2","InChIKey":"PVVODBCDJBGMJL-CMDGGOBGSA-N","SMILES":"CCCCCC/C=C/CCCCCCCCCC(=O)OC","Score":"927","MSMS.entropy.score":"0.938","Dot.product":"942","Reverse.dot.product":"973","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Fatty Acyls","CF.Subclass":"Fatty acid esters","CF.Direct.parent":"Fatty acid methyl esters","RTP":"11.45"},{"Metabolite":"PALATINOSE","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"0.838","Precursor.M.Z":"343.1451","Adduct":"[M+NH4]+","Collision.energy":"20","Entropy":"3.134","Total.intensity":"877336","Prec.Purity":"0.8","Compound.name":"PALATINOSE","IUPAC.or.systematic.name":"","RefMet.name":"Palatinose","Database.ID":"439559","Source.database":"PubChem","Formula":"C12H22O11","InChIKey":"PVXPPJIGRGXGCY-TZLCEDOOSA-N","SMILES":"C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H](C(O2)(CO)O)O)O)O)O)O)O","Score":"608","MSMS.entropy.score":"0.678","Dot.product":"724","Reverse.dot.product":"874","MSMS.library.name":"MONA","CF.Kingdom":"Organic compounds","CF.Superclass":"Organic oxygen compounds","CF.Class":"Organooxygen compounds","CF.Subclass":"Carbohydrates and carbohydrate conjugates","CF.Direct.parent":"O-glycosyl compounds","RTP":"0.97"},{"Metabolite":"L-TRYPTOPHYL-L-GLUTAMIC 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molecules","CF.Class":"Glycerolipids","CF.Subclass":"Diradylglycerols","CF.Direct.parent":"1,2-diacylglycerols","RTP":"11.56"},{"Metabolite":"PGF2BETA","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"6.292","Precursor.M.Z":"319.2258","Adduct":"[M+H-2H2O]+","Collision.energy":"20","Entropy":"4.176","Total.intensity":"777392","Prec.Purity":"0.853","Compound.name":"Prostaglandin F2b","IUPAC.or.systematic.name":"(5Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoic acid","RefMet.name":"PGF2beta","Database.ID":"HMDB0001483","Source.database":"HMDB","Formula":"C20H34O5","InChIKey":"PXGPLTODNUVGFL-JZFBHDEDSA-N","SMILES":"CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@@H](O)[C@@H]1C\\C=C/CCCC(O)=O","Score":"702","MSMS.entropy.score":"0.755","Dot.product":"766","Reverse.dot.product":"886","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Fatty Acyls","CF.Subclass":"Eicosanoids","CF.Direct.parent":"Prostaglandins and related compounds","RTP":"5.76"},{"Metabolite":"ACETIC ACID [2-[(3S,5R,8S,9S,10S,13S,14S,17R)-3-ACETOXY-17-HYDROXY-11-KETO-10,13-DIMETHYL-2,3,4,5,6,7,8,9,12,14,15,16-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]-2-KETO-ETHYL] ESTER","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"7.378","Precursor.M.Z":"466.2782","Adduct":"[M+NH4]+","Collision.energy":"40","Entropy":"3.876","Total.intensity":"1323030","Prec.Purity":"0.376","Compound.name":"[2-[(3S,5R,8S,9S,10S,13S,14S,17R)-3-acetoxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate","IUPAC.or.systematic.name":"acetic acid [2-[(3S,5R,8S,9S,10S,13S,14S,17R)-3-acetoxy-17-hydroxy-11-keto-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] 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alcohol","IUPAC.or.systematic.name":"1,9S,11R,15S-tetrahydroxy-13E-prostaene","RefMet.name":"","Database.ID":"LMFA03010173","Source.database":"LipidMaps","Formula":"C20H38O4","InChIKey":"PZXLDAYOXMEITH-YYFRNVAQSA-N","SMILES":"C(O)CCCCCC[C@H]1[C@H](C[C@H]([C@@H]1/C=C/[C@H](CCCCC)O)O)O","Score":"682","MSMS.entropy.score":"0.697","Dot.product":"740","Reverse.dot.product":"946","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Fatty Acyls","CF.Subclass":"Fatty alcohols","CF.Direct.parent":"Fatty alcohols","RTP":"7.29"},{"Metabolite":"2-[(4-METHOXY-3,5-DIMETHYL-2-PYRIDYL)METHYLTHIO]-3H-BENZIMIDAZOL-5-OL","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"4.544","Precursor.M.Z":"396.0684","Adduct":"[M+H]+","Collision.energy":"40","Entropy":"3.172","Total.intensity":"31792334","Prec.Purity":"0.976","Compound.name":"5-O-Desmethyl Omeprazole 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compounds","CF.Class":"Benzimidazoles","CF.Subclass":"NA","CF.Direct.parent":"Benzimidazoles","RTP":"5.27"},{"Metabolite":"BILIVERDIN","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"6.126","Precursor.M.Z":"589.3023","Adduct":"[M+H]+","Collision.energy":"40","Entropy":"4.454","Total.intensity":"8160934","Prec.Purity":"0.995","Compound.name":"Biliverdin","IUPAC.or.systematic.name":"3-(2-{[(2Z)-3-(2-carboxyethyl)-5-{[(2Z)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-methyl-2H-pyrrol-2-ylidene]methyl}-5-{[(2Z)-3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic 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derivatives","CF.Subclass":"Bilirubins","CF.Direct.parent":"Bilirubins","RTP":"6.04"},{"Metabolite":"(2R,3S,4R,5R)-2-ADENIN-9-YL-4-FLUORO-5-METHYLOL-TETRAHYDROFURAN-3-OL","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"1.42","Precursor.M.Z":"136.0618","Adduct":"[M+H-C5H7FO3]+","Collision.energy":"80","Entropy":"1.809","Total.intensity":"4004141","Prec.Purity":"0.984","Compound.name":"(2R,3S,4S,5R)-2-(6-Amino-9H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)tetrahydrofuran-3-ol","IUPAC.or.systematic.name":"(2R,3S,4R,5R)-2-adenin-9-yl-4-fluoro-5-methylol-tetrahydrofuran-3-ol","RefMet.name":"","Database.ID":"11821635","Source.database":"PubChem","Formula":"C10H12FN5O3","InChIKey":"QCDAWXDDXYQEJJ-GQTRHBFLSA-N","SMILES":"C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@H]([C@H](O3)CO)F)O)N","Score":"956","MSMS.entropy.score":"0.869","Dot.product":"977","Reverse.dot.product":"995","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Nucleosides, nucleotides, 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compounds","CF.Class":"Piperidines","CF.Subclass":"Aminopiperidines","CF.Direct.parent":"Aminopiperidines","RTP":"3.62"},{"Metabolite":"AMINOMETHYLBENZOIC ACID","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"0.748","Precursor.M.Z":"152.0703","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"1.57","Total.intensity":"2370603","Prec.Purity":"0.549","Compound.name":"aminomethylbenzoic acid","IUPAC.or.systematic.name":"","RefMet.name":"","Database.ID":"CHEBI:134774","Source.database":"ChEBI","Formula":"C8H9NO2","InChIKey":"QCTBMLYLENLHLA-UHFFFAOYSA-N","SMILES":"NCC1=CC=C(C=C1)C(O)=O","Score":"469","MSMS.entropy.score":"0.73","Dot.product":"893","Reverse.dot.product":"993","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Benzenoids","CF.Class":"Benzene and substituted derivatives","CF.Subclass":"Benzoic acids and derivatives","CF.Direct.parent":"Benzoic acids","RTP":"1.69"},{"Metabolite":"4-METHYL-1H-BENZIMIDAZOLE","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"4.242","Precursor.M.Z":"133.0757","Adduct":"[M+H]+","Collision.energy":"80","Entropy":"2.637","Total.intensity":"19660390","Prec.Purity":"0.956","Compound.name":"7-Methyl-1H-benzo[d]imidazole","IUPAC.or.systematic.name":"4-methyl-1H-benzimidazole","RefMet.name":"","Database.ID":"1519341","Source.database":"PubChem","Formula":"C8H8N2","InChIKey":"QCXGJTGMGJOYDP-UHFFFAOYSA-N","SMILES":"CC1=C2C(=CC=C1)NC=N2","Score":"889","MSMS.entropy.score":"0.862","Dot.product":"917","Reverse.dot.product":"924","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organoheterocyclic compounds","CF.Class":"Benzimidazoles","CF.Subclass":"","CF.Direct.parent":"Benzimidazoles","RTP":"4.03"},{"Metabolite":"2-[(3S)-3-PIPERIDYL]ACETIC ACID METHYL 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ACID","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"3.962","Precursor.M.Z":"185.1647","Adduct":"[M+H-H2O]+","Collision.energy":"80","Entropy":"3.294","Total.intensity":"1108097","Prec.Purity":"0.784","Compound.name":"1-Benzyl-1H-imidazole-2-carboxylic acid","IUPAC.or.systematic.name":"1-benzylimidazole-2-carboxylic acid","RefMet.name":"","Database.ID":"1236690","Source.database":"PubChem","Formula":"C11H10N2O2","InChIKey":"QEEBXPXPYKOARL-UHFFFAOYSA-N","SMILES":"C1=CC=C(C=C1)CN2C=CN=C2C(=O)O","Score":"659","MSMS.entropy.score":"0.732","Dot.product":"772","Reverse.dot.product":"860","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organoheterocyclic compounds","CF.Class":"Azoles","CF.Subclass":"Imidazoles","CF.Direct.parent":"Substituted imidazoles","RTP":"3.18"},{"Metabolite":"(3AS,4S,4AR,5S,7S,7AS,8R,9AS)-4-HYDROXY-4A,8-DIMETHYL-3-METHYLIDENE-2-OXODODECAHYDROAZULENO[6,5-B]FURAN-5,7-DIYL 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lactones","RTP":"5.57"},{"Metabolite":"2-{1-[(1-{3-[(E)-2-(7-CHLOROQUINOLIN-2-YL)ETHENYL]PHENYL}-3-[2-(2-HYDROXYPROPAN-2-YL)PHENYL]PROPANESULFINYL)METHYL]CYCLOPROPYL}ACETIC ACID","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"8.585","Precursor.M.Z":"602.2126","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"1.495","Total.intensity":"19160904","Prec.Purity":"0.978","Compound.name":"2-{1-[(1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propanesulfinyl)methyl]cyclopropyl}acetic acid","IUPAC.or.systematic.name":"2-{1-[(1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propanesulfinyl)methyl]cyclopropyl}acetic acid","RefMet.name":"","Database.ID":"HMDB0143563","Source.database":"HMDB","Formula":"C35H36ClNO4S","InChIKey":"QFTNWCBEAVHLQA-XNTDXEJSSA-N","SMILES":"[H]\\C(=C(\\[H])C1=NC2=C(C=CC(Cl)=C2)C=C1)C1=CC(=CC=C1)C(CCC1=CC=CC=C1C(C)(C)O)S(=O)CC1(CC(O)=O)CC1","Score":"964","MSMS.entropy.score":"0.845","Dot.product":"983","Reverse.dot.product":"984","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Phenylpropanoids and polyketides","CF.Class":"Linear 1,3-diarylpropanoids","CF.Subclass":"NA","CF.Direct.parent":"Linear 1,3-diarylpropanoids","RTP":"9.05"},{"Metabolite":"(1R,4S,5R,9S,10R,13S)-13-HYDROXY-5,9-DIMETHYL-14-METHYLENE-TETRACYCLO[11.2.1.01,10.04,9]HEXADECANE-5-CARBOXYLIC ACID","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"6.952","Precursor.M.Z":"498.3065","Adduct":"[2M+H]+","Collision.energy":"20","Entropy":"0.96","Total.intensity":"6190678","Prec.Purity":"0.982","Compound.name":"Steviol","IUPAC.or.systematic.name":"(1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylene-tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid","RefMet.name":"","Database.ID":"452967","Source.database":"PubChem","Formula":"C20H30O3","InChIKey":"QFVOYBUQQBFCRH-VQSWZGCSSA-N","SMILES":"C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)(C)C(=O)O","Score":"703","MSMS.entropy.score":"0.677","Dot.product":"957","Reverse.dot.product":"990","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Prenol lipids","CF.Subclass":"Diterpenoids","CF.Direct.parent":"Kaurane diterpenoids","RTP":"6.74"},{"Metabolite":"DIBENZO[B,D]IODOLIUM","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"7.492","Precursor.M.Z":"152.0617","Adduct":"[Cat-I]+","Collision.energy":"80","Entropy":"2.684","Total.intensity":"2407679","Prec.Purity":"0.961","Compound.name":"dibenziodolium","IUPAC.or.systematic.name":"dibenzo[b,d]iodolium","RefMet.name":"","Database.ID":"CHEBI:77986","Source.database":"ChEBI","Formula":"C12H8I","InChIKey":"QFXKXRXFBRLLPQ-UHFFFAOYSA-N","SMILES":"[I+]1c2ccccc2-c2ccccc12","Score":"882","MSMS.entropy.score":"0.891","Dot.product":"922","Reverse.dot.product":"926","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organohalogen compounds","CF.Class":"Aryl halides","CF.Subclass":"Aryl iodides","CF.Direct.parent":"Aryl iodides","RTP":"7.05"},{"Metabolite":"(2E,4E)-12-HYDROXY-3,5,7-TRIMETHYL-13-METHYLOL-TETRADECA-2,4-DIENEDIOIC ACID","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"5.496","Precursor.M.Z":"307.1907","Adduct":"[M+H-2H2O]+","Collision.energy":"20","Entropy":"3.733","Total.intensity":"1409448","Prec.Purity":"0.944","Compound.name":"(2E,4E)-12-Hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid","IUPAC.or.systematic.name":"(2E,4E)-12-hydroxy-3,5,7-trimethyl-13-methylol-tetradeca-2,4-dienedioic acid","RefMet.name":"","Database.ID":"10405119","Source.database":"PubChem","Formula":"C18H30O6","InChIKey":"QFZISQBFEIXWDM-UTLPMFLDSA-N","SMILES":"CC(CCCCC(C(CO)C(=O)O)O)C/C(=C/C(=C/C(=O)O)/C)/C","Score":"565","MSMS.entropy.score":"0.733","Dot.product":"692","Reverse.dot.product":"738","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Fatty Acyls","CF.Subclass":"Fatty acids and conjugates","CF.Direct.parent":"Long-chain fatty acids","RTP":"4.65"},{"Metabolite":"ACETIC ACID [2-[(3S,5R,8S,9S,10S,11S,13S,14S,17R)-3-ACETOXY-11,17-DIHYDROXY-10,13-DIMETHYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]-2-KETO-ETHYL] ESTER","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"7.42","Precursor.M.Z":"437.3263","Adduct":"[M+H-H2O]+","Collision.energy":"40","Entropy":"3.879","Total.intensity":"1174811","Prec.Purity":"0.725","Compound.name":"[2-[(3S,5R,8S,9S,10S,11S,13S,14S,17R)-3-acetoxy-11,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate","IUPAC.or.systematic.name":"acetic acid [2-[(3S,5R,8S,9S,10S,11S,13S,14S,17R)-3-acetoxy-11,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] ester","RefMet.name":"","Database.ID":"131668464","Source.database":"PubChem","Formula":"C25H38O7","InChIKey":"QGAODEALOJFHBD-UODAZPPYSA-N","SMILES":"CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)O)C)O","Score":"921","MSMS.entropy.score":"0.906","Dot.product":"936","Reverse.dot.product":"971","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Steroids and steroid derivatives","CF.Subclass":"Steroid esters","CF.Direct.parent":"Steroid esters","RTP":"7.11"},{"Metabolite":"ANDROSTERONE","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"8.053","Precursor.M.Z":"490.3531","Adduct":"[2M+H]+","Collision.energy":"40","Entropy":"3.523","Total.intensity":"648230","Prec.Purity":"1","Compound.name":"Androsterone","IUPAC.or.systematic.name":"(1S,2S,5R,7S,10R,11S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-one","RefMet.name":"Androsterone","Database.ID":"HMDB0000031","Source.database":"HMDB","Formula":"C19H30O2","InChIKey":"QGXBDMJGAMFCBF-HLUDHZFRSA-N","SMILES":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)CC[C@]12C","Score":"826","MSMS.entropy.score":"0.796","Dot.product":"841","Reverse.dot.product":"970","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Steroids and steroid derivatives","CF.Subclass":"Androstane steroids","CF.Direct.parent":"Androgens and derivatives","RTP":"7.92"},{"Metabolite":"METHYL (8Z,11Z,14Z)-ICOSA-8,11,14-TRIENOATE","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"11.154","Precursor.M.Z":"321.2781","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"3.654","Total.intensity":"3377809","Prec.Purity":"0.95","Compound.name":"cis-8,11,14-Eicosatrienoic acid methyl ester","IUPAC.or.systematic.name":"methyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate","RefMet.name":"","Database.ID":"5363092","Source.database":"PubChem","Formula":"C21H36O2","InChIKey":"QHATYOWJCAQINT-JPFHKJGASA-N","SMILES":"CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)OC","Score":"789","MSMS.entropy.score":"0.83","Dot.product":"814","Reverse.dot.product":"925","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Fatty Acyls","CF.Subclass":"Fatty acid esters","CF.Direct.parent":"Fatty acid methyl esters","RTP":"11.68"},{"Metabolite":"2-AMINO-2-METHYL-GLUTARIC ACID","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"1.551","Precursor.M.Z":"116.0701","Adduct":"[M+H-CH2O2]+","Collision.energy":"20","Entropy":"0.893","Total.intensity":"5699545","Prec.Purity":"0.978","Compound.name":"DL-2-Methylglutamic acid","IUPAC.or.systematic.name":"2-amino-2-methyl-glutaric acid","RefMet.name":"","Database.ID":"95440","Source.database":"PubChem","Formula":"C6H11NO4","InChIKey":"QHSCIWIRXWFIGH-UHFFFAOYSA-N","SMILES":"CC(CCC(=O)O)(C(=O)O)N","Score":"573","MSMS.entropy.score":"0.873","Dot.product":"807","Reverse.dot.product":"823","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organic acids and derivatives","CF.Class":"Carboxylic acids and derivatives","CF.Subclass":"Amino acids, peptides, and analogues","CF.Direct.parent":"Alpha amino acids","RTP":"0.75"},{"Metabolite":"(2E)-5-(2H-1,3-BENZODIOXOL-5-YL)-1-(PIPERIDIN-1-YL)PENT-2-EN-1-ONE","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"6.968","Precursor.M.Z":"288.1594","Adduct":"[M+H]+","Collision.energy":"40","Entropy":"2.313","Total.intensity":"16353309","Prec.Purity":"0.968","Compound.name":"Piperanine","IUPAC.or.systematic.name":"(2E)-5-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)pent-2-en-1-one","RefMet.name":"","Database.ID":"HMDB0033874","Source.database":"HMDB","Formula":"C17H21NO3","InChIKey":"QHWOFMXDKFORMO-XVNBXDOJSA-N","SMILES":"O=C(\\C=C\\CCC1=CC2=C(OCO2)C=C1)N1CCCCC1","Score":"941","MSMS.entropy.score":"0.842","Dot.product":"954","Reverse.dot.product":"961","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organoheterocyclic compounds","CF.Class":"Benzodioxoles","CF.Subclass":"NA","CF.Direct.parent":"Benzodioxoles","RTP":"6.94"},{"Metabolite":"1-HEXADECANOYL-RAC-GLYCEROL","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"11.415","Precursor.M.Z":"313.2728","Adduct":"[M+H-H2O]+","Collision.energy":"20","Entropy":"2.255","Total.intensity":"6821437","Prec.Purity":"0.996","Compound.name":"MG(16:0/0:0/0:0)[rac]","IUPAC.or.systematic.name":"1-hexadecanoyl-rac-glycerol","RefMet.name":"","Database.ID":"LMGL01010001","Source.database":"LipidMaps","Formula":"C19H38O4","InChIKey":"QHZLMUACJMDIAE-UHFFFAOYSA-N","SMILES":"OCC(COC(=O)CCCCCCCCCCCCCCC)(O)[H]","Score":"927","MSMS.entropy.score":"0.897","Dot.product":"954","Reverse.dot.product":"967","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Glycerolipids","CF.Subclass":"Monoradylglycerols","CF.Direct.parent":"1-monoacylglycerols","RTP":"10.45"},{"Metabolite":"2-({2-HYDROXY-1,4A-DIMETHYL-5-[(3E)-3-METHYL-5-{[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}PENT-3-EN-1-YL]-6-METHYLIDENE-DECAHYDRONAPHTHALEN-1-YL}METHOXY)-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"6.45","Precursor.M.Z":"356.2664","Adduct":"[M+NH4]+","Collision.energy":"40","Entropy":"3.549","Total.intensity":"770550","Prec.Purity":"0.721","Compound.name":"Goshonoside F5","IUPAC.or.systematic.name":"2-({2-hydroxy-1,4a-dimethyl-5-[(3E)-3-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-3-en-1-yl]-6-methylidene-decahydronaphthalen-1-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol","RefMet.name":"","Database.ID":"HMDB0038541","Source.database":"HMDB","Formula":"C32H54O13","InChIKey":"QIOMMMCQFIBVKA-MHWRWJLKSA-N","SMILES":"C\\C(CCC1C(=C)CCC2C(C)(COC3OC(CO)C(O)C(O)C3O)C(O)CCC12C)=C/COC1OC(CO)C(O)C(O)C1O","Score":"717","MSMS.entropy.score":"0.751","Dot.product":"774","Reverse.dot.product":"957","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Prenol lipids","CF.Subclass":"Terpene glycosides","CF.Direct.parent":"Diterpene 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lipids","CF.Direct.parent":"Tocopherols","RTP":"12.76"},{"Metabolite":"5-HYDROXY-2-(3-HYDROXY-4-METHOXY-PHENYL)-7-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-[[(2R,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXYMETHYL]TETRAHYDROPYRAN-2-YL]OXY-CHROMAN-4-ONE","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"4.512","Precursor.M.Z":"611.1967","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"1.975","Total.intensity":"18649011","Prec.Purity":"0.987","Compound.name":"5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one","IUPAC.or.systematic.name":"5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chroman-4-one","RefMet.name":"","Database.ID":"119422","Source.database":"PubChem","Formula":"C28H34O15","InChIKey":"QUQPHWDTPGMPEX-LLHRBZKSSA-N","SMILES":"C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O","Score":"424","MSMS.entropy.score":"0.757","Dot.product":"811","Reverse.dot.product":"838","MSMS.library.name":"MONA","CF.Kingdom":"Organic 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MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Prenol lipids","CF.Subclass":"Sesquiterpenoids","CF.Direct.parent":"Germacrane sesquiterpenoids","RTP":"5.79"},{"Metabolite":"3-(3-HYDROXYPHENYL)PROPANOIC ACID","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"3.002","Precursor.M.Z":"237.1596","Adduct":"[M+H-H2O]+","Collision.energy":"40","Entropy":"3.134","Total.intensity":"1312685","Prec.Purity":"0.818","Compound.name":"3-(3-Hydroxyphenyl)propanoic acid","IUPAC.or.systematic.name":"3-(3-hydroxyphenyl)propanoic acid","RefMet.name":"3-(3-Hydroxyphenyl)propanoic acid","Database.ID":"HMDB0000375","Source.database":"HMDB","Formula":"C9H10O3","InChIKey":"QVWAEZJXDYOKEH-UHFFFAOYSA-N","SMILES":"OC(=O)CCC1=CC=CC(O)=C1","Score":"702","MSMS.entropy.score":"0.74","Dot.product":"780","Reverse.dot.product":"966","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Phenylpropanoids and polyketides","CF.Class":"Phenylpropanoic acids","CF.Subclass":"NA","CF.Direct.parent":"Phenylpropanoic acids","RTP":"2.24"},{"Metabolite":"5-(BENZYLAMINO)-3H-1,3,4-THIADIAZOLE-2-THIONE","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"3.061","Precursor.M.Z":"178.1229","Adduct":"[M+H]+","Collision.energy":"40","Entropy":"1.081","Total.intensity":"50835980","Prec.Purity":"0.943","Compound.name":"5-(Benzylamino)-1,3,4-thiadiazole-2-thiol","IUPAC.or.systematic.name":"5-(benzylamino)-3H-1,3,4-thiadiazole-2-thione","RefMet.name":"","Database.ID":"830422","Source.database":"PubChem","Formula":"C9H9N3S2","InChIKey":"QWHHWOMUBFYDRB-UHFFFAOYSA-N","SMILES":"C1=CC=C(C=C1)CNC2=NNC(=S)S2","Score":"499","MSMS.entropy.score":"0.695","Dot.product":"984","Reverse.dot.product":"999","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Benzenoids","CF.Class":"Benzene and substituted derivatives","CF.Subclass":"Benzylamines","CF.Direct.parent":"Benzylamines","RTP":"3.85"},{"Metabolite":"MELEZITOSE","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"0.664","Precursor.M.Z":"522.2023","Adduct":"[M+NH4]+","Collision.energy":"20","Entropy":"2.47","Total.intensity":"678175","Prec.Purity":"0.975","Compound.name":"Melezitose","IUPAC.or.systematic.name":"(2R,3R,4S,5S,6R)-2-{[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol","RefMet.name":"Melezitose","Database.ID":"HMDB0011730","Source.database":"HMDB","Formula":"C18H32O16","InChIKey":"QWIZNVHXZXRPDR-WSCXOGSTSA-N","SMILES":"OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O","Score":"744","MSMS.entropy.score":"0.696","Dot.product":"831","Reverse.dot.product":"932","MSMS.library.name":"MONA","CF.Kingdom":"Organic compounds","CF.Superclass":"Organic oxygen compounds","CF.Class":"Organooxygen compounds","CF.Subclass":"Carbohydrates and carbohydrate conjugates","CF.Direct.parent":"Oligosaccharides","RTP":"1.24"},{"Metabolite":"L-ALANYL-L-LYSINE","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"1.559","Precursor.M.Z":"217.1542","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"2.146","Total.intensity":"10364718","Prec.Purity":"0.889","Compound.name":"Ala-Lys","IUPAC.or.systematic.name":"L-alanyl-L-lysine","RefMet.name":"","Database.ID":"CHEBI:132403","Source.database":"ChEBI","Formula":"C9H19N3O3","InChIKey":"QXRNAOYBCYVZCD-BQBZGAKWSA-N","SMILES":"O=C(N[C@@H](CCCCN)C(O)=O)[C@@H](N)C","Score":"682","MSMS.entropy.score":"0.677","Dot.product":"854","Reverse.dot.product":"950","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organic acids and derivatives","CF.Class":"Carboxylic acids and derivatives","CF.Subclass":"Amino acids, peptides, and 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MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Steroids and steroid derivatives","CF.Subclass":"Cholestane steroids","CF.Direct.parent":"Cholesterols and derivatives","RTP":"10.91"},{"Metabolite":"6-OXO-OCTADECANOIC ACID","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"11.019","Precursor.M.Z":"313.2729","Adduct":"[M+H-H2O]+","Collision.energy":"20","Entropy":"3.402","Total.intensity":"1219245","Prec.Purity":"0.823","Compound.name":"Lactarinic acid","IUPAC.or.systematic.name":"6-oxo-octadecanoic acid","RefMet.name":"","Database.ID":"LMFA02000243","Source.database":"LipidMaps","Formula":"C18H34O3","InChIKey":"QZLYZQUYIQGGOQ-UHFFFAOYSA-N","SMILES":"C(CCCC(O)=O)C(CCCCCCCCCCCC)=O","Score":"807","MSMS.entropy.score":"0.799","Dot.product":"859","Reverse.dot.product":"936","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Fatty 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MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organic oxygen compounds","CF.Class":"Organooxygen compounds","CF.Subclass":"Alcohols and polyols","CF.Direct.parent":"Quinic acids and derivatives","RTP":"2.19"},{"Metabolite":"N-(2-FURFURYL)FORMAMIDE","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"2.369","Precursor.M.Z":"176.0706","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"0.081","Total.intensity":"10039696","Prec.Purity":"0.977","Compound.name":"N-Furfurylformamide","IUPAC.or.systematic.name":"N-(2-furfuryl)formamide","RefMet.name":"","Database.ID":"194461","Source.database":"PubChem","Formula":"C6H7NO2","InChIKey":"RAZUCHVCRRKTKX-UHFFFAOYSA-N","SMILES":"C1=COC(=C1)CNC=O","Score":"270","MSMS.entropy.score":"0.699","Dot.product":"968","Reverse.dot.product":"983","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organoheterocyclic compounds","CF.Class":"Heteroaromatic 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molecules","CF.Class":"Fatty Acyls","CF.Subclass":"Fatty acid esters","CF.Direct.parent":"Acyl carnitines","RTP":"11.61"},{"Metabolite":"12(13)EP-9-KODE","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"9.356","Precursor.M.Z":"293.2112","Adduct":"[M+H-H2O]+","Collision.energy":"40","Entropy":"2.922","Total.intensity":"254980","Prec.Purity":"0.811","Compound.name":"12(13)Ep-9-KODE","IUPAC.or.systematic.name":"(10E)-9-oxo-11-(3-pentyloxiran-2-yl)undec-10-enoic acid","RefMet.name":"12(13)Ep-9-KODE","Database.ID":"HMDB0013623","Source.database":"HMDB","Formula":"C18H30O4","InChIKey":"RCMABBHQYMBYKV-BUHFOSPRSA-N","SMILES":"CCCCCC1OC1\\C=C\\C(=O)CCCCCCCC(O)=O","Score":"660","MSMS.entropy.score":"0.727","Dot.product":"817","Reverse.dot.product":"911","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Fatty Acyls","CF.Subclass":"Fatty acids and conjugates","CF.Direct.parent":"Long-chain fatty 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molecules","CF.Class":"Glycerolipids","CF.Subclass":"Monoradylglycerols","CF.Direct.parent":"1-monoacylglycerols","RTP":"11.15"},{"Metabolite":"ADRENOSTERONE","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"5.706","Precursor.M.Z":"301.1799","Adduct":"[M+H]+","Collision.energy":"40","Entropy":"3.735","Total.intensity":"2412635","Prec.Purity":"0.878","Compound.name":"Adrenosterone","IUPAC.or.systematic.name":"(1S,2R,10S,11S,15S)-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadec-6-ene-5,14,17-trione","RefMet.name":"","Database.ID":"HMDB0006772","Source.database":"HMDB","Formula":"C19H24O3","InChIKey":"RZRPTBIGEANTGU-IRIMSJTPSA-N","SMILES":"[H][C@@]12CCC(=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","Score":"525","MSMS.entropy.score":"0.667","Dot.product":"672","Reverse.dot.product":"858","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Steroids and steroid 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valerolactones","RTP":"8.32"},{"Metabolite":"(2R,6R)-6-[(7R,8S,9S,10R,13R,14S,17R)-7-HYDROXY-3-KETO-10,13-DIMETHYL-1,2,6,7,8,9,11,12,14,15,16,17-DODECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]-2-METHYL-ENANTHIC ACID","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"9.235","Precursor.M.Z":"413.3048","Adduct":"[M+H-H2O]+","Collision.energy":"40","Entropy":"3.223","Total.intensity":"266875","Prec.Purity":"0.843","Compound.name":"Cholest-4-en-26-oic acid, 7alpha-hydroxy-3-oxo","IUPAC.or.systematic.name":"(2R,6R)-6-[(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-enanthic 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derivatives","RTP":"9.32"},{"Metabolite":"1-METHYL-9H-PYRIDO[3,4-B]INDOL-7-OL","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"4.379","Precursor.M.Z":"199.0866","Adduct":"[M+H]+","Collision.energy":"80","Entropy":"3.217","Total.intensity":"376005","Prec.Purity":"0.561","Compound.name":"Harmol","IUPAC.or.systematic.name":"1-methyl-9H-pyrido[3,4-b]indol-7-ol","RefMet.name":"","Database.ID":"HMDB0034217","Source.database":"HMDB","Formula":"C12H10N2O","InChIKey":"SATMZMMKDDTOSQ-UHFFFAOYSA-N","SMILES":"CC1=C2NC3=C(C=CC(O)=C3)C2=CC=N1","Score":"519","MSMS.entropy.score":"0.711","Dot.product":"754","Reverse.dot.product":"818","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Alkaloids and derivatives","CF.Class":"Harmala alkaloids","CF.Subclass":"NA","CF.Direct.parent":"Harmala 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compounds","CF.Class":"Organooxygen compounds","CF.Subclass":"Carbohydrates and carbohydrate conjugates","CF.Direct.parent":"Hexoses","RTP":"1.05"},{"Metabolite":"~{N}-(4-FORMYLPHENYL)ACETAMIDE","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"3.53","Precursor.M.Z":"164.0703","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"0.753","Total.intensity":"9030212","Prec.Purity":"0.97","Compound.name":"4-Acetamidobenzaldehyde","IUPAC.or.systematic.name":"~{N}-(4-formylphenyl)acetamide","RefMet.name":"","Database.ID":"73942","Source.database":"PubChem","Formula":"C9H9NO2","InChIKey":"SKLUWKYNZNXSLX-UHFFFAOYSA-N","SMILES":"CC(=O)NC1=CC=C(C=C1)C=O","Score":"213","MSMS.entropy.score":"0.707","Dot.product":"764","Reverse.dot.product":"790","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Benzenoids","CF.Class":"Benzene and substituted 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molecules","CF.Class":"Glycerophospholipids","CF.Subclass":"Glycerophosphocholines","CF.Direct.parent":"Phosphatidylcholines","RTP":"12.27"},{"Metabolite":"1-(6-METHOXY-1,3-BENZODIOXOL-5-YL)-2-(METHYLAMINO)PROPAN-1-ONE","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"4.707","Precursor.M.Z":"190.0858","Adduct":"[M+H-CH4O2]+","Collision.energy":"20","Entropy":"2.02","Total.intensity":"1669366","Prec.Purity":"0.986","Compound.name":"1-(6-methoxy-3,4-methylenedioxyphenyl)-2-methylaminopropan-1-one","IUPAC.or.systematic.name":"1-(6-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one","RefMet.name":"","Database.ID":"132988636","Source.database":"PubChem","Formula":"C12H15NO4","InChIKey":"SONSUHOOEIVPFR-UHFFFAOYSA-N","SMILES":"CC(C(=O)C1=CC2=C(C=C1OC)OCO2)NC","Score":"361","MSMS.entropy.score":"0.657","Dot.product":"645","Reverse.dot.product":"977","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organoheterocyclic compounds","CF.Class":"Benzodioxoles","CF.Subclass":"NA","CF.Direct.parent":"Benzodioxoles","RTP":"4.16"},{"Metabolite":"1-METHYLINDAZOLE-4-CARBALDEHYDE","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"4.633","Precursor.M.Z":"221.0744","Adduct":"[M+H]+","Collision.energy":"40","Entropy":"2.592","Total.intensity":"565634","Prec.Purity":"0.887","Compound.name":"1-Methyl-1H-indazole-4-carbaldehyde","IUPAC.or.systematic.name":"1-methylindazole-4-carbaldehyde","RefMet.name":"","Database.ID":"37818471","Source.database":"PubChem","Formula":"C9H8N2O","InChIKey":"SONWSIAHVBTXPB-UHFFFAOYSA-N","SMILES":"CN1C2=CC=CC(=C2C=N1)C=O","Score":"726","MSMS.entropy.score":"0.671","Dot.product":"807","Reverse.dot.product":"888","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organoheterocyclic 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MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Glycerophospholipids","CF.Subclass":"Glycerophosphocholines","CF.Direct.parent":"Lysophosphatidylcholines","RTP":"9.19"},{"Metabolite":"4-(2-METHYL-1H-IMIDAZOL-1-YL)-2,2-DIPHENYLBUTANAMIDE","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"7.385","Precursor.M.Z":"480.2121","Adduct":"[M+H-C4H6N2]+","Collision.energy":"40","Entropy":"3.032","Total.intensity":"38115652","Prec.Purity":"0.982","Compound.name":"Imidafenacin","IUPAC.or.systematic.name":"4-(2-methyl-1H-imidazol-1-yl)-2,2-diphenylbutanamide","RefMet.name":"","Database.ID":"DB09262","Source.database":"DrugBank","Formula":"C20H21N3O","InChIKey":"SQKXYSGRELMAAU-UHFFFAOYSA-N","SMILES":"CC1=NC=CN1CCC(C(N)=O)(C1=CC=CC=C1)C1=CC=CC=C1","Score":"604","MSMS.entropy.score":"0.73","Dot.product":"735","Reverse.dot.product":"925","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic 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MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Prenol lipids","CF.Subclass":"Sesquiterpenoids","CF.Direct.parent":"Sesquiterpenoids","RTP":"9.32"},{"Metabolite":"(2-AMINOETHOXY)[(2R)-2,3-BIS[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPOXY]PHOSPHINIC ACID","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"11.576","Precursor.M.Z":"313.2739","Adduct":"[M+H]+","Collision.energy":"40","Entropy":"2.464","Total.intensity":"165197","Prec.Purity":"0.981","Compound.name":"PE(18:2(9Z,12Z)/18:2(9Z,12Z))","IUPAC.or.systematic.name":"(2-aminoethoxy)[(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic 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molecules","CF.Class":"Glycerophospholipids","CF.Subclass":"Glycerophosphoethanolamines","CF.Direct.parent":"Phosphatidylethanolamines","RTP":"11"},{"Metabolite":"1-(2-HYDROXYETHYL)-2,2,6,6-TETRAMETHYL-PIPERIDIN-4-OL","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"3.413","Precursor.M.Z":"202.179","Adduct":"[M+H]+","Collision.energy":"40","Entropy":"2.645","Total.intensity":"12055966","Prec.Purity":"0.964","Compound.name":"4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine","IUPAC.or.systematic.name":"1-(2-hydroxyethyl)-2,2,6,6-tetramethyl-piperidin-4-ol","RefMet.name":"","Database.ID":"104301","Source.database":"PubChem","Formula":"C11H23NO2","InChIKey":"STEYNUVPFMIUOY-UHFFFAOYSA-N","SMILES":"CC1(CC(CC(N1CCO)(C)C)O)C","Score":"775","MSMS.entropy.score":"0.833","Dot.product":"897","Reverse.dot.product":"999","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organoheterocyclic 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compounds","CF.Class":"Azoles","CF.Subclass":"Imidazoles","CF.Direct.parent":"Imidazolyl carboxylic acids and derivatives","RTP":"1.33"},{"Metabolite":"2-[4-(2-HYDROXY-2-METHYLPROPYL)PHENYL]PROPANOIC ACID","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"3.7","Precursor.M.Z":"240.1593","Adduct":"[M+H-H2O]+","Collision.energy":"20","Entropy":"1.173","Total.intensity":"9793603","Prec.Purity":"0.98","Compound.name":"2-Hydroxyibuprofen","IUPAC.or.systematic.name":"2-[4-(2-hydroxy-2-methylpropyl)phenyl]propanoic acid","RefMet.name":"","Database.ID":"HMDB0060920","Source.database":"HMDB","Formula":"C13H18O3","InChIKey":"UJHKVYPPCJBOSG-UHFFFAOYSA-N","SMILES":"CC(C(O)=O)C1=CC=C(CC(C)(C)O)C=C1","Score":"519","MSMS.entropy.score":"0.927","Dot.product":"667","Reverse.dot.product":"984","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Phenylpropanoids and polyketides","CF.Class":"Phenylpropanoic 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molecules","CF.Class":"Steroids and steroid derivatives","CF.Subclass":"Bile acids, alcohols and derivatives","CF.Direct.parent":"Pentahydroxy bile acids, alcohols and derivatives","RTP":"7.57"},{"Metabolite":"OXYMORPHONE","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"4.387","Precursor.M.Z":"272.1281","Adduct":"[M+H]+","Collision.energy":"40","Entropy":"3.837","Total.intensity":"30199076","Prec.Purity":"0.981","Compound.name":"Oxymorphone","IUPAC.or.systematic.name":"(1S,5R,13R,17S)-10,17-dihydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0�,¹�.0�,¹�]octadeca-7(18),8,10-trien-14-one","RefMet.name":"Oxymorphone","Database.ID":"HMDB0015323","Source.database":"HMDB","Formula":"C17H19NO4","InChIKey":"UQCNKQCJZOAFTQ-ISWURRPUSA-N","SMILES":"[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O","Score":"707","MSMS.entropy.score":"0.782","Dot.product":"782","Reverse.dot.product":"811","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Benzenoids","CF.Class":"Phenanthrenes and derivatives","CF.Subclass":"NA","CF.Direct.parent":"Phenanthrenes and 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MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Prenol lipids","CF.Subclass":"Diterpenoids","CF.Direct.parent":"Villanovane, atisane, trachylobane or helvifulvane diterpenoids","RTP":"7.59"},{"Metabolite":"3,3''-(7,12-DIETHYL-3,8,13,17-TETRAMETHYLPORPHYRIN-2,18-DIYL)DIPROPANOIC ACID","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"8.281","Precursor.M.Z":"537.2501","Adduct":"[M+H]+","Collision.energy":"80","Entropy":"2.937","Total.intensity":"5374679","Prec.Purity":"0.941","Compound.name":"mesoporphyrin IX","IUPAC.or.systematic.name":"3,3''-(7,12-diethyl-3,8,13,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid","RefMet.name":"","Database.ID":"CHEBI:133626","Source.database":"ChEBI","Formula":"C34H38N4O4","InChIKey":"UQVVDGKMSUMXBI-UJJXFSCMSA-N","SMILES":"C1=C2C(=C(C(N2)=CC3=NC(C(=C3C)CC)=CC=4NC(=C(C4C)CCC(=O)O)C=C5N=C1C(=C5CCC(=O)O)C)CC)C","Score":"671","MSMS.entropy.score":"0.84","Dot.product":"865","Reverse.dot.product":"873","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organoheterocyclic compounds","CF.Class":"Tetrapyrroles and derivatives","CF.Subclass":"Porphyrins","CF.Direct.parent":"Porphyrins","RTP":"8.1"},{"Metabolite":"QUETIAPINE","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"7.324","Precursor.M.Z":"384.1741","Adduct":"[M+H]+","Collision.energy":"40","Entropy":"2.824","Total.intensity":"41738293","Prec.Purity":"0.981","Compound.name":"Quetiapine","IUPAC.or.systematic.name":"2-[2-(4-{2-thia-9-azatricyclo[9.4.0.0³,�]pentadeca-1(15),3,5,7,9,11,13-heptaen-10-yl}piperazin-1-yl)ethoxy]ethan-1-ol","RefMet.name":"Quetiapine","Database.ID":"HMDB0005021","Source.database":"HMDB","Formula":"C21H25N3O2S","InChIKey":"URKOMYMAXPYINW-UHFFFAOYSA-N","SMILES":"OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12","Score":"916","MSMS.entropy.score":"0.886","Dot.product":"943","Reverse.dot.product":"943","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organoheterocyclic compounds","CF.Class":"Benzothiazepines","CF.Subclass":"Dibenzothiazepines","CF.Direct.parent":"Dibenzothiazepines","RTP":"6.94"},{"Metabolite":"3-PHENYL-3-[(2-PHENYLACETYL)AMINO]PROPIONIC ACID","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"4.909","Precursor.M.Z":"178.1227","Adduct":"[M+H-C2H4O2]+","Collision.energy":"40","Entropy":"1.795","Total.intensity":"504408","Prec.Purity":"0.872","Compound.name":"3-Phenyl-3-phenylacetylamino-propionic acid","IUPAC.or.systematic.name":"3-phenyl-3-[(2-phenylacetyl)amino]propionic acid","RefMet.name":"","Database.ID":"3102733","Source.database":"PubChem","Formula":"C17H17NO3","InChIKey":"URKWJOAJRKPEFW-UHFFFAOYSA-N","SMILES":"C1=CC=C(C=C1)CC(=O)NC(CC(=O)O)C2=CC=CC=C2","Score":"747","MSMS.entropy.score":"0.701","Dot.product":"880","Reverse.dot.product":"927","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organic acids and derivatives","CF.Class":"Carboxylic acids and derivatives","CF.Subclass":"Amino acids, peptides, and analogues","CF.Direct.parent":"Amino acids and derivatives","RTP":"5.23"},{"Metabolite":"(2-AMINOETHOXY)[(2R)-2-[(5Z,8Z,11Z,14Z)-ICOSA-5,8,11,14-TETRAENOYLOXY]-3-[(1Z)-OCTADEC-1-EN-1-YLOXY]PROPOXY]PHOSPHINIC ACID","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"11.839","Precursor.M.Z":"413.3419","Adduct":"[M+H]+","Collision.energy":"40","Entropy":"3.095","Total.intensity":"276956","Prec.Purity":"0.547","Compound.name":"PE(O-18:1(1Z)/20:4(5Z,8Z,11Z,14Z))","IUPAC.or.systematic.name":"(2-aminoethoxy)[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(1Z)-octadec-1-en-1-yloxy]propoxy]phosphinic 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derivatives","RTP":"1.93"},{"Metabolite":"1-METHYLGUANOSINE","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"1.38","Precursor.M.Z":"298.1142","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"1.249","Total.intensity":"519635","Prec.Purity":"0.911","Compound.name":"1-Methylguanosine","IUPAC.or.systematic.name":"2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-6,9-dihydro-1H-purin-6-one","RefMet.name":"1-Methylguanosine","Database.ID":"HMDB0001563","Source.database":"HMDB","Formula":"C11H15N5O5","InChIKey":"UTAIYTHAJQNQDW-KQYNXXCUSA-N","SMILES":"CN1C(N)=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=O","Score":"422","MSMS.entropy.score":"0.677","Dot.product":"838","Reverse.dot.product":"995","MSMS.library.name":"MONA","CF.Kingdom":"Organic compounds","CF.Superclass":"Nucleosides, nucleotides, and analogues","CF.Class":"Purine nucleosides","CF.Subclass":"NA","CF.Direct.parent":"Purine nucleosides","RTP":"2.02"},{"Metabolite":"5-[(E)-5-HYDROXY-3-METHYLOL-PENT-3-ENYL]-1,4A-DIMETHYL-6-METHYLENE-DECALIN-1-CARBOXYLIC ACID","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"6.442","Precursor.M.Z":"356.2665","Adduct":"[M+H-H2O]+","Collision.energy":"40","Entropy":"3.802","Total.intensity":"1354011","Prec.Purity":"0.664","Compound.name":"5-[(E)-5-Hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid","IUPAC.or.systematic.name":"5-[(E)-5-hydroxy-3-methylol-pent-3-enyl]-1,4a-dimethyl-6-methylene-decalin-1-carboxylic acid","RefMet.name":"","Database.ID":"45360185","Source.database":"PubChem","Formula":"C20H32O4","InChIKey":"UTBCORIJXVSSBE-OQLLNIDSSA-N","SMILES":"CC12CCCC(C1CCC(=C)C2CC/C(=C\\CO)/CO)(C)C(=O)O","Score":"753","MSMS.entropy.score":"0.769","Dot.product":"817","Reverse.dot.product":"904","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Prenol lipids","CF.Subclass":"Diterpenoids","CF.Direct.parent":"Diterpenoids","RTP":"6.61"},{"Metabolite":"5-OXIDANYL-3,4-DIHYDRO-1H-QUINOLIN-2-ONE","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"1.557","Precursor.M.Z":"164.0705","Adduct":"[M+H]+","Collision.energy":"40","Entropy":"2.956","Total.intensity":"5822337","Prec.Purity":"0.971","Compound.name":"5-Hydroxy-3,4-dihydroquinolin-2(1H)-one","IUPAC.or.systematic.name":"5-oxidanyl-3,4-dihydro-1H-quinolin-2-one","RefMet.name":"","Database.ID":"169153","Source.database":"PubChem","Formula":"C9H9NO2","InChIKey":"UTTJAIFHRUAFED-UHFFFAOYSA-N","SMILES":"C1CC(=O)NC2=C1C(=CC=C2)O","Score":"757","MSMS.entropy.score":"0.725","Dot.product":"817","Reverse.dot.product":"826","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organoheterocyclic compounds","CF.Class":"Quinolines and derivatives","CF.Subclass":"Quinolones and 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MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Prenol lipids","CF.Subclass":"Diterpenoids","CF.Direct.parent":"Colensane and clerodane diterpenoids","RTP":"6.09"},{"Metabolite":"2-(2,2-DIMETHYL-4-PHENYL-TETRAHYDROPYRAN-4-YL)ACETIC ACID","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"5.766","Precursor.M.Z":"424.2483","Adduct":"[M+H]+","Collision.energy":"40","Entropy":"2.937","Total.intensity":"3624028","Prec.Purity":"0.906","Compound.name":"2-(2,2-Dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)acetic acid","IUPAC.or.systematic.name":"2-(2,2-dimethyl-4-phenyl-tetrahydropyran-4-yl)acetic acid","RefMet.name":"","Database.ID":"2877764","Source.database":"PubChem","Formula":"C15H20O3","InChIKey":"VOWBSUAXGNNDGB-UHFFFAOYSA-N","SMILES":"CC1(CC(CCO1)(CC(=O)O)C2=CC=CC=C2)C","Score":"794","MSMS.entropy.score":"0.809","Dot.product":"846","Reverse.dot.product":"894","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic 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acids","RTP":"1.66"},{"Metabolite":"3-METHYL-3-OXIDANYL-5-OXIDANYLIDENE-5-[[(2R,3S,4S,5R,6R)-3,4,5-TRIS(OXIDANYL)-6-PROPAN-2-YLOXY-OXAN-2-YL]METHOXY]PENTANOIC ACID","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"1.501","Precursor.M.Z":"99.0436","Adduct":"[M+H-C3H10O2-C6H10O5-CO]+","Collision.energy":"20","Entropy":"0.99","Total.intensity":"531461","Prec.Purity":"0.955","Compound.name":"3-Hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methoxy]pentanoic acid","IUPAC.or.systematic.name":"3-methyl-3-oxidanyl-5-oxidanylidene-5-[[(2R,3S,4S,5R,6R)-3,4,5-tris(oxidanyl)-6-propan-2-yloxy-oxan-2-yl]methoxy]pentanoic 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acid","RefMet.name":"","Database.ID":"56776324","Source.database":"PubChem","Formula":"C20H30O3","InChIKey":"WLZMZARRLMIMRW-RAXLEYEMSA-N","SMILES":"CC1CCC2C(=CC(=O)CC2(C)C)C1(C)CC/C(=C\\C(=O)O)/C","Score":"537","MSMS.entropy.score":"0.698","Dot.product":"700","Reverse.dot.product":"771","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Fatty Acyls","CF.Subclass":"Fatty acids and conjugates","CF.Direct.parent":"Medium-chain fatty acids","RTP":"8.85"},{"Metabolite":"(2S)-2-[[(2R,3S)-2-AZANYL-3-METHYL-PENTANOYL]AMINO]-3-PHENYL-PROPANOIC ACID","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"4.542","Precursor.M.Z":"279.17","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"0.649","Total.intensity":"5246016","Prec.Purity":"0.958","Compound.name":"(2S)-2-[[(2R,3S)-2-Amino-3-methylpentanoyl]amino]-3-phenylpropanoic acid","IUPAC.or.systematic.name":"(2S)-2-[[(2R,3S)-2-azanyl-3-methyl-pentanoyl]amino]-3-phenyl-propanoic acid","RefMet.name":"","Database.ID":"92148279","Source.database":"PubChem","Formula":"C15H22N2O3","InChIKey":"WMDZARSFSMZOQO-WCFLWFBJSA-N","SMILES":"CC[C@H](C)[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N","Score":"778","MSMS.entropy.score":"0.917","Dot.product":"981","Reverse.dot.product":"995","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organic acids and derivatives","CF.Class":"Carboxylic acids and derivatives","CF.Subclass":"Amino acids, peptides, and 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acids","RTP":"2.21"},{"Metabolite":"2-[2-[2-(2-LAURYLOXYETHOXY)ETHOXY]ETHOXY]ETHANOL","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"10.157","Precursor.M.Z":"380.3373","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"2.189","Total.intensity":"1948062","Prec.Purity":"0.945","Compound.name":"Tetraethylene glycol monododecyl ether","IUPAC.or.systematic.name":"2-[2-[2-(2-lauryloxyethoxy)ethoxy]ethoxy]ethanol","RefMet.name":"","Database.ID":"78933","Source.database":"PubChem","Formula":"C20H42O5","InChIKey":"WPMWEFXCIYCJSA-UHFFFAOYSA-N","SMILES":"CCCCCCCCCCCCOCCOCCOCCOCCO","Score":"720","MSMS.entropy.score":"0.786","Dot.product":"805","Reverse.dot.product":"903","MSMS.library.name":"MONA","CF.Kingdom":"Organic compounds","CF.Superclass":"Organic oxygen compounds","CF.Class":"Organooxygen compounds","CF.Subclass":"Ethers","CF.Direct.parent":"Dialkyl ethers","RTP":"11.09"},{"Metabolite":"2-[(2-AMINO-6-OXO-6,9-DIHYDRO-3H-PURIN-9-YL)METHOXY]-3-HYDROXYPROPYL (2S)-2-AMINO-3-METHYLBUTANOATE","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"1.543","Precursor.M.Z":"152.0567","Adduct":"[M+H-C9H17NO4]+","Collision.energy":"40","Entropy":"1.958","Total.intensity":"1577230","Prec.Purity":"0.96","Compound.name":"Valganciclovir","IUPAC.or.systematic.name":"2-[(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)methoxy]-3-hydroxypropyl (2S)-2-amino-3-methylbutanoate","RefMet.name":"","Database.ID":"HMDB0015548","Source.database":"HMDB","Formula":"C14H22N6O5","InChIKey":"WPVFJKSGQUFQAP-GKAPJAKFSA-N","SMILES":"CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1NC(N)=NC2=O","Score":"926","MSMS.entropy.score":"0.862","Dot.product":"950","Reverse.dot.product":"980","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organic acids and derivatives","CF.Class":"Carboxylic acids and derivatives","CF.Subclass":"Amino acids, peptides, and analogues","CF.Direct.parent":"Alpha amino acid esters","RTP":"1.9"},{"Metabolite":"ALA 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analogues","CF.Direct.parent":"Dipeptides","RTP":"1.21"},{"Metabolite":"ECTOINE","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"1.312","Precursor.M.Z":"143.0811","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"1.036","Total.intensity":"5113153","Prec.Purity":"0.88","Compound.name":"ectoine","IUPAC.or.systematic.name":"(4S)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid","RefMet.name":"Ectoine","Database.ID":"CHEBI:27592","Source.database":"ChEBI","Formula":"C6H10N2O2","InChIKey":"WQXNXVUDBPYKBA-YFKPBYRVSA-N","SMILES":"CC1=N[C@@H](CCN1)C(O)=O","Score":"211","MSMS.entropy.score":"0.704","Dot.product":"445","Reverse.dot.product":"999","MSMS.library.name":"MONA","CF.Kingdom":"Organic compounds","CF.Superclass":"Organic acids and derivatives","CF.Class":"Carboxylic acids and derivatives","CF.Subclass":"Amino acids, peptides, and analogues","CF.Direct.parent":"L-alpha-amino acids","RTP":"0.89"},{"Metabolite":"TRIGONEOSIDE 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molecules","CF.Class":"Steroids and steroid derivatives","CF.Subclass":"Steroidal glycosides","CF.Direct.parent":"Steroidal saponins","RTP":"6.54"},{"Metabolite":"2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-FLUORO-11-HYDROXY-16-KETO-6,6,9,13-TETRAMETHYL-5,7-DIOXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOSA-14,17-DIEN-8-YL]-2-KETO-ACETIC ACID","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"5.246","Precursor.M.Z":"449.1983","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"3.2","Total.intensity":"496495","Prec.Purity":"1","Compound.name":"UNII-7QF3AM1P67","IUPAC.or.systematic.name":"2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-16-keto-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]eicosa-14,17-dien-8-yl]-2-keto-acetic acid","RefMet.name":"","Database.ID":"22798797","Source.database":"PubChem","Formula":"C24H29FO7","InChIKey":"WSNWGUDQZFLDGP-DGGKRYAMSA-N","SMILES":"C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)C(=O)O)CCC5=CC(=O)C=C[C@@]53C)F)O","Score":"865","MSMS.entropy.score":"0.826","Dot.product":"897","Reverse.dot.product":"969","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Steroids and steroid derivatives","CF.Subclass":"Pregnane steroids","CF.Direct.parent":"Gluco/mineralocorticoids, progestogins and derivatives","RTP":"5.46"},{"Metabolite":"(E)-3-(4-HYDROXY-3,5-DIMETHOXY-PHENYL)ACRYLIC ACID [(2S,3S,4R,5R)-4-HYDROXY-2,5-DIMETHYLOL-2-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROFURAN-3-YL] 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[(3S,8S,9R,10R,14R)-9,10,19-TRIHYDROXY-5-METHYL-12-METHYLENE-7-AZAHEPTACYCLO[9.6.2.01,8.05,17.07,16.09,14.014,18]NONADECAN-3-YL] ESTER","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"4.981","Precursor.M.Z":"351.2154","Adduct":"[M+H-H2O]+","Collision.energy":"40","Entropy":"3.974","Total.intensity":"1601344","Prec.Purity":"0.394","Compound.name":"[(3S,8S,9R,10R,14R)-9,10,19-Trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] acetate","IUPAC.or.systematic.name":"acetic acid [(3S,8S,9R,10R,14R)-9,10,19-trihydroxy-5-methyl-12-methylene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] 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molecules","CF.Class":"Glycerophospholipids","CF.Subclass":"Glycerophosphoethanolamines","CF.Direct.parent":"Dimethylphosphatidylethanolamines","RTP":"12.04"},{"Metabolite":"1-BENZYL-5-KETO-PYRROLIDINE-3-CARBOHYDRAZIDE","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"3.329","Precursor.M.Z":"178.1225","Adduct":"[M+H]+","Collision.energy":"40","Entropy":"1.008","Total.intensity":"3099965","Prec.Purity":"0.897","Compound.name":"1-Benzyl-5-oxopyrrolidine-3-carbohydrazide","IUPAC.or.systematic.name":"1-benzyl-5-keto-pyrrolidine-3-carbohydrazide","RefMet.name":"","Database.ID":"2764126","Source.database":"PubChem","Formula":"C12H15N3O2","InChIKey":"XHZSIPQGQQCXRH-UHFFFAOYSA-N","SMILES":"C1C(CN(C1=O)CC2=CC=CC=C2)C(=O)NN","Score":"540","MSMS.entropy.score":"0.739","Dot.product":"987","Reverse.dot.product":"998","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organoheterocyclic 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compounds","CF.Class":"Benzothiazepines","CF.Subclass":"NA","CF.Direct.parent":"Benzothiazepines","RTP":"6.97"},{"Metabolite":"N4-(1-METHYLPIPERIDIN-4-YL)BENZENE-1,4-DIAMINE","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"4.388","Precursor.M.Z":"223.144","Adduct":"[M+H-C4H9N]+","Collision.energy":"40","Entropy":"2.515","Total.intensity":"3553160","Prec.Purity":"0.985","Compound.name":"N1-(1-Methylpiperidin-4-yl)benzene-1,4-diamine","IUPAC.or.systematic.name":"N4-(1-methylpiperidin-4-yl)benzene-1,4-diamine","RefMet.name":"","Database.ID":"43373466","Source.database":"PubChem","Formula":"C12H19N3","InChIKey":"YOPVGZXLNXEQPU-UHFFFAOYSA-N","SMILES":"CN1CCC(CC1)NC2=CC=C(C=C2)N","Score":"624","MSMS.entropy.score":"0.662","Dot.product":"759","Reverse.dot.product":"817","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organic nitrogen compounds","CF.Class":"Organonitrogen compounds","CF.Subclass":"Amines","CF.Direct.parent":"Phenylalkylamines","RTP":"4.85"},{"Metabolite":"L-LYSYL-L-VALINE","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"1.376","Precursor.M.Z":"246.1807","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"2.428","Total.intensity":"3270473","Prec.Purity":"0.845","Compound.name":"Lys-Val","IUPAC.or.systematic.name":"L-lysyl-L-valine","RefMet.name":"","Database.ID":"CHEBI:73607","Source.database":"ChEBI","Formula":"C11H23N3O3","InChIKey":"YQAIUOWPSUOINN-IUCAKERBSA-N","SMILES":"CC(C)[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=O","Score":"727","MSMS.entropy.score":"0.804","Dot.product":"784","Reverse.dot.product":"942","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organic acids and derivatives","CF.Class":"Carboxylic acids and derivatives","CF.Subclass":"Amino acids, peptides, and 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and analogues","CF.Direct.parent":"N-acyl-alpha amino acids and derivatives","RTP":"8.34"},{"Metabolite":"3-OXOOCTADECANOIC ACID","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"10.951","Precursor.M.Z":"299.2575","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"3.012","Total.intensity":"1356365","Prec.Purity":"0.869","Compound.name":"3-Oxooctadecanoic acid","IUPAC.or.systematic.name":"3-oxooctadecanoic acid","RefMet.name":"","Database.ID":"HMDB0010736","Source.database":"HMDB","Formula":"C18H34O3","InChIKey":"YQGGUZWHNVQJMF-UHFFFAOYSA-N","SMILES":"CCCCCCCCCCCCCCCC(=O)CC(O)=O","Score":"357","MSMS.entropy.score":"0.737","Dot.product":"572","Reverse.dot.product":"707","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Fatty Acyls","CF.Subclass":"Fatty acids and conjugates","CF.Direct.parent":"Long-chain fatty acids","RTP":"10.25"},{"Metabolite":"FASCICULOL 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lipids","CF.Subclass":"Triterpenoids","CF.Direct.parent":"Triterpenoids","RTP":"8.05"},{"Metabolite":"(3S,5S,8R,9S,10S,13S,14S)-3-HYDROXY-10,13-DIMETHYL-1-METHYLENE-3,4,5,6,7,8,9,11,12,14,15,16-DODECAHYDRO-2H-CYCLOPENTA[A]PHENANTHREN-17-ONE","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"8.229","Precursor.M.Z":"454.1424","Adduct":"[M+H]+","Collision.energy":"40","Entropy":"3.466","Total.intensity":"378401","Prec.Purity":"0.814","Compound.name":"UNII-64ISP9XR7D","IUPAC.or.systematic.name":"(3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1-methylene-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthren-17-one","RefMet.name":"","Database.ID":"21122995","Source.database":"PubChem","Formula":"C20H30O2","InChIKey":"YSEVFKWFUGTGAQ-MCMLKMLFSA-N","SMILES":"C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@H]4[C@@]3(C(=C)C[C@H](C4)O)C","Score":"852","MSMS.entropy.score":"0.843","Dot.product":"877","Reverse.dot.product":"949","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Steroids and steroid derivatives","CF.Subclass":"Androstane steroids","CF.Direct.parent":"Androgens and derivatives","RTP":"7.98"},{"Metabolite":"L-VALYL-L-METHIONINE","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"2.761","Precursor.M.Z":"249.1236","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"1.456","Total.intensity":"7020743","Prec.Purity":"0.926","Compound.name":"Val-Met","IUPAC.or.systematic.name":"L-valyl-L-methionine","RefMet.name":"","Database.ID":"CHEBI:75015","Source.database":"ChEBI","Formula":"C10H20N2O3S","InChIKey":"YSGSDAIMSCVPHG-YUMQZZPRSA-N","SMILES":"CSCC[C@H](NC(=O)[C@@H](N)C(C)C)C(O)=O","Score":"901","MSMS.entropy.score":"0.886","Dot.product":"961","Reverse.dot.product":"988","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organic acids and derivatives","CF.Class":"Carboxylic acids and 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derivatives","RTP":"1.66"},{"Metabolite":"3-(3-NITROPHENYL)-5-PHENETHYL-1,2,4-OXADIAZOLE","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"6.517","Precursor.M.Z":"224.129","Adduct":"[M+H]+","Collision.energy":"40","Entropy":"2.068","Total.intensity":"332259","Prec.Purity":"0.799","Compound.name":"3-(3-Nitrophenyl)-5-(2-phenylethyl)-1,2,4-oxadiazole","IUPAC.or.systematic.name":"3-(3-nitrophenyl)-5-phenethyl-1,2,4-oxadiazole","RefMet.name":"","Database.ID":"702953","Source.database":"PubChem","Formula":"C16H13N3O3","InChIKey":"YVPDFWGUWBVCBF-UHFFFAOYSA-N","SMILES":"C1=CC=C(C=C1)CCC2=NC(=NO2)C3=CC(=CC=C3)[N+](=O)[O-]","Score":"600","MSMS.entropy.score":"0.71","Dot.product":"786","Reverse.dot.product":"846","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organoheterocyclic compounds","CF.Class":"Azoles","CF.Subclass":"Oxadiazoles","CF.Direct.parent":"1,2,4-oxadiazoles","RTP":"5.99"},{"Metabolite":"(E)-3-(5-ISOPROPYL-3-KETO-4,5,6,7-TETRAHYDRO-1H-ISOBENZOFURAN-4-YL)-2-METHYLOL-ACRYLIC ACID","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"3.851","Precursor.M.Z":"245.1171","Adduct":"[M+H-2H2O]+","Collision.energy":"40","Entropy":"2.98","Total.intensity":"209482","Prec.Purity":"0.627","Compound.name":"MCULE-5787926051","IUPAC.or.systematic.name":"(E)-3-(5-isopropyl-3-keto-4,5,6,7-tetrahydro-1H-isobenzofuran-4-yl)-2-methylol-acrylic acid","RefMet.name":"","Database.ID":"45782757","Source.database":"PubChem","Formula":"C15H20O5","InChIKey":"YWASZTJGPFRWMW-BJMVGYQFSA-N","SMILES":"CC(C)C1CCC2=C(C1/C=C(\\CO)/C(=O)O)C(=O)OC2","Score":"652","MSMS.entropy.score":"0.655","Dot.product":"783","Reverse.dot.product":"860","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Prenol lipids","CF.Subclass":"Terpene lactones","CF.Direct.parent":"Terpene lactones","RTP":"4.63"},{"Metabolite":"(1R,4S,5R,9S,10R,13S)-5,9-DIMETHYL-14-METHYLENE-13-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRACYCLO[11.2.1.01,10.04,9]HEXADECANE-5-CARBOXYLIC ACID [(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL] ESTER","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"4.874","Precursor.M.Z":"221.138","Adduct":"[M+NH4]+","Collision.energy":"40","Entropy":"2.607","Total.intensity":"162839","Prec.Purity":"0.774","Compound.name":"Rubusoside","IUPAC.or.systematic.name":"(1R,4S,5R,9S,10R,13S)-5,9-dimethyl-14-methylene-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] 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alkaloids","CF.Direct.parent":"Matrine alkaloids","RTP":"5.75"},{"Metabolite":"(1S,4AR,5S)-5-(5-ACETOXY-3-METHYL-PENTYL)-1,4A-DIMETHYL-6-METHYLENE-DECALIN-1-CARBOXYLIC ACID","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"10.474","Precursor.M.Z":"319.2636","Adduct":"[M+H-CH2O2]+","Collision.energy":"20","Entropy":"2.427","Total.intensity":"887120","Prec.Purity":"0.989","Compound.name":"(1S,4Ar,5S)-5-(5-acetyloxy-3-methylpentyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid","IUPAC.or.systematic.name":"(1S,4aR,5S)-5-(5-acetoxy-3-methyl-pentyl)-1,4a-dimethyl-6-methylene-decalin-1-carboxylic acid","RefMet.name":"","Database.ID":"23844094","Source.database":"PubChem","Formula":"C22H36O4","InChIKey":"AAPGEKMDLXBUBL-BYMNHGTDSA-N","SMILES":"CC(CC[C@H]1C(=C)CCC2[C@@]1(CCC[C@]2(C)C(=O)O)C)CCOC(=O)C","Score":"383","MSMS.entropy.score":"0.665","Dot.product":"499","Reverse.dot.product":"907","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Prenol lipids","CF.Subclass":"Diterpenoids","CF.Direct.parent":"Diterpenoids","RTP":"8.85"},{"Metabolite":"4,4,7A-TRIMETHYL-3A,5,6,7-TETRAHYDRO-3H-INDENE-1-CARBOXYLIC ACID","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"7.666","Precursor.M.Z":"209.1535","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"3.355","Total.intensity":"311737","Prec.Purity":"0.716","Compound.name":"4,4,7a-Trimethyl-3a,5,6,7-tetrahydro-3H-indene-1-carboxylic acid","IUPAC.or.systematic.name":"4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-indene-1-carboxylic acid","RefMet.name":"","Database.ID":"51136570","Source.database":"PubChem","Formula":"C13H20O2","InChIKey":"ACQRUPZAAPLQQP-UHFFFAOYSA-N","SMILES":"CC1(CCCC2(C1CC=C2C(=O)O)C)C","Score":"322","MSMS.entropy.score":"0.669","Dot.product":"535","Reverse.dot.product":"682","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organic acids and derivatives","CF.Class":"Carboxylic acids and derivatives","CF.Subclass":"Carboxylic acids","CF.Direct.parent":"Carboxylic acids","RTP":"5.91"},{"Metabolite":"(2S)-1-(HEXADECANOYLOXY)-3-HYDROXYPROPAN-2-YL (9Z)-HEXADEC-9-ENOATE","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"14.533","Precursor.M.Z":"584.525","Adduct":"[M+NH4]+","Collision.energy":"20","Entropy":"1.599","Total.intensity":"17849324","Prec.Purity":"0.98","Compound.name":"DG(16:0/16:1(9Z)/0:0)","IUPAC.or.systematic.name":"(2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (9Z)-hexadec-9-enoate","RefMet.name":"","Database.ID":"HMDB0007099","Source.database":"HMDB","Formula":"C35H66O5","InChIKey":"ADLOEVQMJKYKSR-YAIMUBSCSA-N","SMILES":"[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCC","Score":"656","MSMS.entropy.score":"0.76","Dot.product":"826","Reverse.dot.product":"923","MSMS.library.name":"LipidBlast-Pos","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Glycerolipids","CF.Subclass":"Diradylglycerols","CF.Direct.parent":"1,2-diacylglycerols","RTP":"12.84"},{"Metabolite":"1-(4-ACETYLPHENYL)-3-PHENYL-THIOUREA","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"3.78","Precursor.M.Z":"136.0757","Adduct":"[M+H-C7H5NS]+","Collision.energy":"40","Entropy":"2.268","Total.intensity":"360687","Prec.Purity":"0.975","Compound.name":"1-(4-Acetylphenyl)-3-phenylthiourea","IUPAC.or.systematic.name":"1-(4-acetylphenyl)-3-phenyl-thiourea","RefMet.name":"","Database.ID":"730559","Source.database":"PubChem","Formula":"C15H14N2OS","InChIKey":"ADXJDQSXUOEYGA-UHFFFAOYSA-N","SMILES":"CC(=O)C1=CC=C(C=C1)NC(=S)NC2=CC=CC=C2","Score":"608","MSMS.entropy.score":"0.718","Dot.product":"766","Reverse.dot.product":"829","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organic oxygen compounds","CF.Class":"Organooxygen compounds","CF.Subclass":"Carbonyl compounds","CF.Direct.parent":"Ketones","RTP":"5.91"},{"Metabolite":"(2-TERT-BUTYLPHENYL)AMINE","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"4.395","Precursor.M.Z":"134.0963","Adduct":"[M+H-CH4]+","Collision.energy":"40","Entropy":"2.849","Total.intensity":"230711","Prec.Purity":"0.951","Compound.name":"2-tert-Butylaniline","IUPAC.or.systematic.name":"(2-tert-butylphenyl)amine","RefMet.name":"","Database.ID":"80574","Source.database":"PubChem","Formula":"C10H15N","InChIKey":"AEIOZWYBDBVCGW-UHFFFAOYSA-N","SMILES":"CC(C)(C)C1=CC=CC=C1N","Score":"697","MSMS.entropy.score":"0.687","Dot.product":"815","Reverse.dot.product":"836","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Benzenoids","CF.Class":"Benzene and substituted 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compounds","CF.Subclass":"Amines","CF.Direct.parent":"1,3-aminoalcohols","RTP":"8.38"},{"Metabolite":"3-[4-(4-PHENYL-3,6-DIHYDROPYRIDIN-1(2H)-YL)BUTYL]-1H-INDOLE-5-CARBOXYLIC ACID","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"3.345","Precursor.M.Z":"245.1278","Adduct":"[M+H-C10H10]+","Collision.energy":"20","Entropy":"2.27","Total.intensity":"2131977","Prec.Purity":"0.744","Compound.name":"carmoxirole","IUPAC.or.systematic.name":"3-[4-(4-phenyl-3,6-dihydropyridin-1(2H)-yl)butyl]-1H-indole-5-carboxylic acid","RefMet.name":"","Database.ID":"CHEBI:64200","Source.database":"ChEBI","Formula":"C24H26N2O2","InChIKey":"AFSOIHMEOKEZJF-UHFFFAOYSA-N","SMILES":"OC(=O)c1ccc2[nH]cc(CCCCN3CCC(=CC3)c3ccccc3)c2c1","Score":"466","MSMS.entropy.score":"0.677","Dot.product":"693","Reverse.dot.product":"861","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organoheterocyclic compounds","CF.Class":"Indoles and 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ACID","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"8.744","Precursor.M.Z":"157.1223","Adduct":"[M+H-H2O]+","Collision.energy":"20","Entropy":"2.597","Total.intensity":"1758110","Prec.Purity":"0.919","Compound.name":"9-hydroxy pelargonic acid","IUPAC.or.systematic.name":"9-hydroxy-nonanoic acid","RefMet.name":"","Database.ID":"LMFA01050028","Source.database":"LipidMaps","Formula":"C9H18O3","InChIKey":"AFZMICRBFKZNIH-UHFFFAOYSA-N","SMILES":"C(CC(O)=O)CCCCCCO","Score":"937","MSMS.entropy.score":"0.904","Dot.product":"945","Reverse.dot.product":"994","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organic acids and derivatives","CF.Class":"Hydroxy acids and derivatives","CF.Subclass":"Medium-chain hydroxy acids and derivatives","CF.Direct.parent":"Medium-chain hydroxy acids and derivatives","RTP":"3.16"},{"Metabolite":"(1R,2S)-2-AMINOCYCLOPENTANECARBOXYLIC ACID ETHYL 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2-MORPHOLINOETHYL ESTER","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"1.449","Precursor.M.Z":"165.0546","Adduct":"[M+H-C4H9NO]+","Collision.energy":"40","Entropy":"0.803","Total.intensity":"7747075","Prec.Purity":"0.977","Compound.name":"4-Hydroxy-benzoic acid 2-morpholin-4-yl-ethyl ester","IUPAC.or.systematic.name":"4-hydroxybenzoic acid 2-morpholinoethyl ester","RefMet.name":"","Database.ID":"825035","Source.database":"PubChem","Formula":"C13H17NO4","InChIKey":"AJSLXVBGYKJOJG-UHFFFAOYSA-N","SMILES":"C1COCCN1CCOC(=O)C2=CC=C(C=C2)O","Score":"811","MSMS.entropy.score":"0.801","Dot.product":"890","Reverse.dot.product":"890","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Benzenoids","CF.Class":"Benzene and substituted derivatives","CF.Subclass":"Benzoic acids and derivatives","CF.Direct.parent":"Benzoic acid 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molecules","CF.Class":"Glycerolipids","CF.Subclass":"Diradylglycerols","CF.Direct.parent":"1,2-diacylglycerols","RTP":"12.88"},{"Metabolite":"9-HYDROXY-7-(2-HYDROXYPROPAN-2-YL)-1,4A-DIMETHYL-2,3,4,9,10,10A-HEXAHYDROPHENANTHRENE-1-CARBOXYLIC ACID","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"4.35","Precursor.M.Z":"333.2053","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"3.711","Total.intensity":"1117294","Prec.Purity":"0.686","Compound.name":"9-Hydroxy-7-(2-hydroxypropan-2-YL)-1,4A-dimethyl-2,3,4,9,10,10A-hexahydrophenanthrene-1-carboxylic acid","IUPAC.or.systematic.name":"9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic 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compounds","CF.Class":"Azoles","CF.Subclass":"Tetrazoles","CF.Direct.parent":"Phenyltetrazoles and derivatives","RTP":"3.78"},{"Metabolite":"9-[2-(ETHOXYCARBONYL)PHENYL]-3,6-BIS(ETHYLAMINO)-2,7-DIMETHYLXANTHENIUM","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"7.22","Precursor.M.Z":"415.2029","Adduct":"[Cat-C2H4]+","Collision.energy":"80","Entropy":"3.207","Total.intensity":"714823","Prec.Purity":"0.942","Compound.name":"rhodamine 6G(1+)","IUPAC.or.systematic.name":"9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethylxanthenium","RefMet.name":"","Database.ID":"CHEBI:52895","Source.database":"ChEBI","Formula":"C28H31N2O3","InChIKey":"BRIVWQJCHBUVLE-UHFFFAOYSA-N","SMILES":"CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C","Score":"522","MSMS.entropy.score":"0.802","Dot.product":"804","Reverse.dot.product":"849","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organoheterocyclic compounds","CF.Class":"Benzopyrans","CF.Subclass":"1-benzopyrans","CF.Direct.parent":"Xanthenes","RTP":"9.51"},{"Metabolite":"6-(2-HYDROXY-1-METHYL-PROPYL)-4-METHOXY-5-METHYLOL-PYRAN-2-ONE","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"4.227","Precursor.M.Z":"167.0703","Adduct":"[M+H-C2H6O2]+","Collision.energy":"40","Entropy":"3.137","Total.intensity":"315231","Prec.Purity":"0.685","Compound.name":"Chlamydospordiol","IUPAC.or.systematic.name":"6-(2-hydroxy-1-methyl-propyl)-4-methoxy-5-methylol-pyran-2-one","RefMet.name":"","Database.ID":"190904","Source.database":"PubChem","Formula":"C11H16O5","InChIKey":"BSXCHPRMOOSCRM-UHFFFAOYSA-N","SMILES":"CC(C1=C(C(=CC(=O)O1)OC)CO)C(C)O","Score":"617","MSMS.entropy.score":"0.701","Dot.product":"740","Reverse.dot.product":"871","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organoheterocyclic compounds","CF.Class":"Pyrans","CF.Subclass":"Pyranones and derivatives","CF.Direct.parent":"Pyranones and derivatives","RTP":"3.17"},{"Metabolite":"METHYL (4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]PENTANOATE","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"5.953","Precursor.M.Z":"357.2786","Adduct":"[M+H-CH6O2]+","Collision.energy":"40","Entropy":"3.118","Total.intensity":"119742517","Prec.Purity":"0.975","Compound.name":"Cholan-24-oic acid, 3,6-dihydroxy-, methyl ester, (3alpha,5beta,6alpha)-","IUPAC.or.systematic.name":"methyl (4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate","RefMet.name":"","Database.ID":"6451460","Source.database":"PubChem","Formula":"C25H42O4","InChIKey":"BWDRDVHYVJQWBO-QWXHOCAMSA-N","SMILES":"C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C","Score":"974","MSMS.entropy.score":"0.914","Dot.product":"978","Reverse.dot.product":"985","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Steroids and steroid derivatives","CF.Subclass":"Bile acids, alcohols and derivatives","CF.Direct.parent":"Dihydroxy bile acids, alcohols and derivatives","RTP":"9.68"},{"Metabolite":"(E)-2-DECYLPENT-2-ENEDIOIC ACID","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"2.953","Precursor.M.Z":"253.179","Adduct":"[M+H-H2O]+","Collision.energy":"20","Entropy":"3.396","Total.intensity":"316254","Prec.Purity":"0.729","Compound.name":"(E)-2-Decylpent-2-enedioic acid","IUPAC.or.systematic.name":"(E)-2-decylpent-2-enedioic acid","RefMet.name":"","Database.ID":"44715396","Source.database":"PubChem","Formula":"C15H26O4","InChIKey":"BWSQDEWKZUMVIG-ACCUITESSA-N","SMILES":"CCCCCCCCCC/C(=C\\CC(=O)O)/C(=O)O","Score":"395","MSMS.entropy.score":"0.701","Dot.product":"641","Reverse.dot.product":"733","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Fatty Acyls","CF.Subclass":"Fatty acids and conjugates","CF.Direct.parent":"Long-chain fatty acids","RTP":"6.18"},{"Metabolite":"2,2-DIHYDROXYACETIC ACID [(1S,2R,5S)-2-ISOPROPYL-5-METHYL-CYCLOHEXYL] 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monoterpenoids","RTP":"4.85"},{"Metabolite":"(4AS,6AS,6BR,9R,10S,12AR,14BS)-10-HYDROXY-12-KETO-2,2,6A,6B,9,12A-HEXAMETHYL-9-METHYLOL-3,4,5,6,6A,7,8,8A,10,11,13,14B-DODECAHYDRO-1H-PICENE-4A-CARBOXYLIC ACID","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"11.931","Precursor.M.Z":"441.3345","Adduct":"[M+H-CH2O2]+","Collision.energy":"20","Entropy":"3.818","Total.intensity":"820427","Prec.Purity":"0.641","Compound.name":"(4As,6aS,6bR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-12-oxo-3,4,5,6,6a,7,8,8a,10,11,13,14b-dodecahydro-1H-picene-4a-carboxylic acid","IUPAC.or.systematic.name":"(4aS,6aS,6bR,9R,10S,12aR,14bS)-10-hydroxy-12-keto-2,2,6a,6b,9,12a-hexamethyl-9-methylol-3,4,5,6,6a,7,8,8a,10,11,13,14b-dodecahydro-1H-picene-4a-carboxylic acid","RefMet.name":"","Database.ID":"75368769","Source.database":"PubChem","Formula":"C30H46O5","InChIKey":"BYWZDPHXZQSASO-HSGRQSRLSA-N","SMILES":"C[C@@]12CCC3[C@]([C@H](CC(=O)[C@@]3(C1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)O)(C)CO","Score":"396","MSMS.entropy.score":"0.672","Dot.product":"591","Reverse.dot.product":"715","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Prenol lipids","CF.Subclass":"Triterpenoids","CF.Direct.parent":"Triterpenoids","RTP":"8.79"},{"Metabolite":"5-(METHYLAMINO)-1-(3-PYRIDYL)PENTAN-1-ONE","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"2.272","Precursor.M.Z":"175.1229","Adduct":"[M+H-H2O]+","Collision.energy":"40","Entropy":"3.597","Total.intensity":"9944438","Prec.Purity":"0.982","Compound.name":"5-(methylamino)-1-pyridin-3-ylpentan-1-one","IUPAC.or.systematic.name":"5-(methylamino)-1-(3-pyridyl)pentan-1-one","RefMet.name":"","Database.ID":"4244901","Source.database":"PubChem","Formula":"C11H16N2O","InChIKey":"CABKJAOHYYCHBY-UHFFFAOYSA-N","SMILES":"CNCCCCC(=O)C1=CN=CC=C1","Score":"726","MSMS.entropy.score":"0.681","Dot.product":"729","Reverse.dot.product":"778","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organic oxygen compounds","CF.Class":"Organooxygen compounds","CF.Subclass":"Carbonyl compounds","CF.Direct.parent":"Aryl alkyl ketones","RTP":"4.34"},{"Metabolite":"CER 18:1;2O/20:3","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"14.034","Precursor.M.Z":"588.5324","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"2.545","Total.intensity":"1217886","Prec.Purity":"0.962","Compound.name":"Cer 18:1;2O/20:3","IUPAC.or.systematic.name":"","RefMet.name":"","Database.ID":"MDLB:0081085","Source.database":"MS-DIAL LipidBlast","Formula":"C38H69NO3","InChIKey":"CBTBHMFQAYILFN-SRXVNQRDNA-N","SMILES":"CCCCCCCCCCCCC\\C=C\\C(O)C(CO)NC(=O)CCCCCCCCC\\C=C/C\\C=C/C\\C=C/CC","Score":"531","MSMS.entropy.score":"0.689","Dot.product":"738","Reverse.dot.product":"903","MSMS.library.name":"LipidBlast-Pos","CF.Kingdom":"","CF.Superclass":"","CF.Class":"","CF.Subclass":"","CF.Direct.parent":"","RTP":"12.39"},{"Metabolite":"5-(TRIMETHYLAMMONIO)VALERATE","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"0.937","Precursor.M.Z":"160.1329","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"1.802","Total.intensity":"2974932","Prec.Purity":"0.821","Compound.name":"delta-Valerobetaine","IUPAC.or.systematic.name":"5-(trimethylammonio)valerate","RefMet.name":"","Database.ID":"14274897","Source.database":"PubChem","Formula":"C8H17NO2","InChIKey":"CDLVFVFTRQPQFU-UHFFFAOYSA-N","SMILES":"C[N+](C)(C)CCCCC(=O)[O-]","Score":"371","MSMS.entropy.score":"0.85","Dot.product":"822","Reverse.dot.product":"968","MSMS.library.name":"MONA","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Fatty Acyls","CF.Subclass":"Fatty acids and conjugates","CF.Direct.parent":"Straight chain fatty acids","RTP":"3.03"},{"Metabolite":"2-(4-CUMYLPHENOXY)ACETOHYDRAZIDE","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"2.383","Precursor.M.Z":"119.0855","Adduct":"[M+H-C8H10N2O2]+","Collision.energy":"20","Entropy":"0.857","Total.intensity":"4239407","Prec.Purity":"0.986","Compound.name":"2-[4-(1-Methyl-1-phenylethyl)phenoxy]acetohydrazide","IUPAC.or.systematic.name":"2-(4-cumylphenoxy)acetohydrazide","RefMet.name":"","Database.ID":"4522448","Source.database":"PubChem","Formula":"C17H20N2O2","InChIKey":"CDPDTMZORKWRDY-UHFFFAOYSA-N","SMILES":"CC(C)(C1=CC=CC=C1)C2=CC=C(C=C2)OCC(=O)NN","Score":"708","MSMS.entropy.score":"0.882","Dot.product":"965","Reverse.dot.product":"973","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Benzenoids","CF.Class":"Benzene and substituted derivatives","CF.Subclass":"Diphenylmethanes","CF.Direct.parent":"Diphenylmethanes","RTP":"6.5"},{"Metabolite":"2-(3,5-DIMETHYLPHENOXY)BUTYRIC ACID","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"2.1","Precursor.M.Z":"163.1117","Adduct":"[M+H-CH2O2]+","Collision.energy":"40","Entropy":"2.862","Total.intensity":"272409","Prec.Purity":"0.895","Compound.name":"2-(3,5-Dimethylphenoxy)butanoic acid","IUPAC.or.systematic.name":"2-(3,5-dimethylphenoxy)butyric acid","RefMet.name":"","Database.ID":"17605168","Source.database":"PubChem","Formula":"C12H16O3","InChIKey":"CEMWDKOEAHBYQZ-UHFFFAOYSA-N","SMILES":"CCC(C(=O)O)OC1=CC(=CC(=C1)C)C","Score":"757","MSMS.entropy.score":"0.777","Dot.product":"853","Reverse.dot.product":"886","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Benzenoids","CF.Class":"Benzene and substituted derivatives","CF.Subclass":"Phenoxyacetic acid derivatives","CF.Direct.parent":"Phenoxyacetic acid derivatives","RTP":"5.15"},{"Metabolite":"(3R,4S,5S,6R)-5-METHOXY-4-[(2R,3R)-2-METHYL-3-(3-METHYLBUT-2-EN-1-YL)OXIRAN-2-YL]-1-OXASPIRO[2.5]OCTAN-6-OL","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"2.518","Precursor.M.Z":"251.1636","Adduct":"[M+H-CH4O]+","Collision.energy":"20","Entropy":"4.023","Total.intensity":"1881905","Prec.Purity":"0.664","Compound.name":"fumagillol","IUPAC.or.systematic.name":"(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol","RefMet.name":"","Database.ID":"CHEBI:324935","Source.database":"ChEBI","Formula":"C16H26O4","InChIKey":"CEVCTNCUIVEQOY-JQOWZUPLSA-N","SMILES":"[C@]1([C@]2(O[C@@]2(CC=C(C)C)[H])C)([H])[C@H](OC)[C@@H](CC[C@]13CO3)O","Score":"698","MSMS.entropy.score":"0.768","Dot.product":"752","Reverse.dot.product":"853","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organic oxygen compounds","CF.Class":"Organooxygen 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compounds","CF.Class":"Azaphilones","CF.Subclass":"","CF.Direct.parent":"Azaphilones","RTP":"3.81"},{"Metabolite":"(2S,3S,4S,5R,6S)-3,4,5-TRIHYDROXY-6-[2-HYDROXY-4-(9-HYDROXY-8-KETO-7-METHOXY-[1,3]DIOXOLO[4,5-G]CHROMEN-6-YL)PHENOXY]TETRAHYDROPYRAN-2-CARBOXYLIC ACID","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"4.88","Precursor.M.Z":"345.0612","Adduct":"[M+H-C6H8O6]+","Collision.energy":"40","Entropy":"3.859","Total.intensity":"472886","Prec.Purity":"0.569","Compound.name":"(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[2-hydroxy-4-(9-hydroxy-7-methoxy-8-oxo-[1,3]dioxolo[4,5-g]chromen-6-yl)phenoxy]oxane-2-carboxylic acid","IUPAC.or.systematic.name":"(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(9-hydroxy-8-keto-7-methoxy-[1,3]dioxolo[4,5-g]chromen-6-yl)phenoxy]tetrahydropyran-2-carboxylic 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and lipid-like molecules","CF.Class":"Glycerolipids","CF.Subclass":"Diradylglycerols","CF.Direct.parent":"1,2-diacylglycerols","RTP":"12.91"},{"Metabolite":"SECOLOGANIN","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"1.502","Precursor.M.Z":"209.0803","Adduct":"[M+H-C6H12O6]+","Collision.energy":"20","Entropy":"3.084","Total.intensity":"394524","Prec.Purity":"0.62","Compound.name":"Secologanin","IUPAC.or.systematic.name":"","RefMet.name":"Secologanin","Database.ID":"LMPR0102070002","Source.database":"LipidMaps","Formula":"C17H24O10","InChIKey":"CSKKDSFETGLMSB-NRZPKYKESA-N","SMILES":"[C@@]1([C@@](C(=CO[C@H]1O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)C(OC)=O)(CC=O)[H])(C=C)[H]","Score":"285","MSMS.entropy.score":"0.662","Dot.product":"586","Reverse.dot.product":"671","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Prenol lipids","CF.Subclass":"Terpene 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molecules","CF.Class":"Glycerolipids","CF.Subclass":"Monoradylglycerols","CF.Direct.parent":"1-monoacylglycerols","RTP":"9.36"},{"Metabolite":"(3AR,4AS,7AS,8R,9AS)-4A,8-DIMETHYL-3-METHYLIDENEDECAHYDROAZULENO[6,5-B]FURAN-2,5-DIONE","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"4.066","Precursor.M.Z":"231.1373","Adduct":"[M+H-H2O]+","Collision.energy":"20","Entropy":"3.197","Total.intensity":"278711","Prec.Purity":"0.76","Compound.name":"graveolide","IUPAC.or.systematic.name":"(3aR,4aS,7aS,8R,9aS)-4a,8-dimethyl-3-methylidenedecahydroazuleno[6,5-b]furan-2,5-dione","RefMet.name":"","Database.ID":"CHEBI:69338","Source.database":"ChEBI","Formula":"C15H20O3","InChIKey":"DCKYPAZZUYXYTC-SCGWIAOYSA-N","SMILES":"C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@]2(C)[C@H]1CCC2=O","Score":"426","MSMS.entropy.score":"0.686","Dot.product":"650","Reverse.dot.product":"814","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like 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compounds","CF.Superclass":"Organic acids and derivatives","CF.Class":"Carboxylic acids and derivatives","CF.Subclass":"Amino acids, peptides, and analogues","CF.Direct.parent":"Tyrosine and derivatives","RTP":"10.01"},{"Metabolite":"2-METHYLBUTYRIC ACID [(3AS,6R,7S,8S,8AR)-7-[(E)-BUT-2-ENOYL]-7-HYDROXY-2,5-DIKETO-6-METHYL-3-METHYLENE-4,6,8,8A-TETRAHYDRO-3AH-CYCLOHEPTA[B]FURAN-8-YL] ESTER","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"1.531","Precursor.M.Z":"259.0965","Adduct":"[M+H-C5H12O3]+","Collision.energy":"40","Entropy":"3.151","Total.intensity":"1071760","Prec.Purity":"0.959","Compound.name":"[(3As,6R,7S,8S,8aR)-7-[(E)-but-2-enoyl]-7-hydroxy-6-methyl-3-methylidene-2,5-dioxo-4,6,8,8a-tetrahydro-3aH-cyclohepta[b]furan-8-yl] 2-methylbutanoate","IUPAC.or.systematic.name":"2-methylbutyric acid [(3aS,6R,7S,8S,8aR)-7-[(E)-but-2-enoyl]-7-hydroxy-2,5-diketo-6-methyl-3-methylene-4,6,8,8a-tetrahydro-3aH-cyclohepta[b]furan-8-yl] ester","RefMet.name":"","Database.ID":"24039286","Source.database":"PubChem","Formula":"C20H26O7","InChIKey":"DFGOIVFBKDWNBI-QXFWGQDYSA-N","SMILES":"CCC(C)C(=O)O[C@H]1[C@H]2[C@@H](CC(=O)[C@@H]([C@]1(C(=O)/C=C/C)O)C)C(=C)C(=O)O2","Score":"694","MSMS.entropy.score":"0.729","Dot.product":"813","Reverse.dot.product":"844","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Prenol lipids","CF.Subclass":"Terpene lactones","CF.Direct.parent":"Terpene lactones","RTP":"5.49"},{"Metabolite":"3-[4-(1-CARBOXYETHYL)PHENYL]-2-METHYLPROPANOIC ACID","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"1.609","Precursor.M.Z":"219.1015","Adduct":"[M+H-H2O]+","Collision.energy":"40","Entropy":"2.929","Total.intensity":"5126061","Prec.Purity":"0.989","Compound.name":"Carboxy-ibuprofen","IUPAC.or.systematic.name":"3-[4-(1-carboxyethyl)phenyl]-2-methylpropanoic acid","RefMet.name":"","Database.ID":"HMDB0060564","Source.database":"HMDB","Formula":"C13H16O4","InChIKey":"DIVLBIVDYADZPL-UHFFFAOYSA-N","SMILES":"CC(CC1=CC=C(C=C1)C(C)C(O)=O)C(O)=O","Score":"939","MSMS.entropy.score":"0.884","Dot.product":"953","Reverse.dot.product":"973","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Phenylpropanoids and polyketides","CF.Class":"Phenylpropanoic acids","CF.Subclass":"NA","CF.Direct.parent":"Phenylpropanoic acids","RTP":"3.65"},{"Metabolite":"ACETIC ACID [(1S,5S,8S,9S,10S,13S,14S,17S)-1-HYDROXY-10,13-DIMETHYL-4,5,6,7,8,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL] ESTER","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"11.678","Precursor.M.Z":"315.2316","Adduct":"[M+H-H2O]+","Collision.energy":"40","Entropy":"3.201","Total.intensity":"246339","Prec.Purity":"0.452","Compound.name":"2-Androstene-1|A,17|A-diol","IUPAC.or.systematic.name":"acetic acid [(1S,5S,8S,9S,10S,13S,14S,17S)-1-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] ester","RefMet.name":"","Database.ID":"15818360","Source.database":"PubChem","Formula":"C21H32O3","InChIKey":"DKRVGISYZLHNHZ-NDUYDNQLSA-N","SMILES":"CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3([C@H](C=CC4)O)C)C","Score":"649","MSMS.entropy.score":"0.717","Dot.product":"760","Reverse.dot.product":"911","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Steroids and steroid derivatives","CF.Subclass":"Steroid esters","CF.Direct.parent":"Steroid esters","RTP":"7.68"},{"Metabolite":"METHYL (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-TRIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]PENTANOATE","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"9.51","Precursor.M.Z":"387.2883","Adduct":"[M+H-2H2O]+","Collision.energy":"20","Entropy":"2.5","Total.intensity":"10813071","Prec.Purity":"0.97","Compound.name":"Methyl cholate","IUPAC.or.systematic.name":"methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate","RefMet.name":"","Database.ID":"10960835","Source.database":"PubChem","Formula":"C25H42O5","InChIKey":"DLYVTEULDNMQAR-SRNOMOOLSA-N","SMILES":"C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C","Score":"902","MSMS.entropy.score":"0.811","Dot.product":"954","Reverse.dot.product":"954","MSMS.library.name":"NIST17 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derivatives","RTP":"3.66"},{"Metabolite":"PRAMOCAINE","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"5.227","Precursor.M.Z":"128.1065","Adduct":"[M+H-C10H14O2]+","Collision.energy":"20","Entropy":"1.57","Total.intensity":"2522815","Prec.Purity":"0.487","Compound.name":"Pramocaine","IUPAC.or.systematic.name":"4-[3-(4-butoxyphenoxy)propyl]morpholine","RefMet.name":"Pramocaine","Database.ID":"DB09345","Source.database":"DrugBank","Formula":"C17H27NO3","InChIKey":"DQKXQSGTHWVTAD-UHFFFAOYSA-N","SMILES":"CCCCOC1=CC=C(OCCCN2CCOCC2)C=C1","Score":"589","MSMS.entropy.score":"0.802","Dot.product":"875","Reverse.dot.product":"963","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Benzenoids","CF.Class":"Phenol ethers","CF.Subclass":"NA","CF.Direct.parent":"Phenol 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acids","RTP":"6.4"},{"Metabolite":"3-AMINOADAMANTAN-1-OL","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"1.367","Precursor.M.Z":"151.1117","Adduct":"[M+H-NH3]+","Collision.energy":"40","Entropy":"2.498","Total.intensity":"87506","Prec.Purity":"0.544","Compound.name":"3-Amino-1-adamantanol","IUPAC.or.systematic.name":"3-aminoadamantan-1-ol","RefMet.name":"","Database.ID":"658645","Source.database":"PubChem","Formula":"C10H17NO","InChIKey":"DWPIPTNBOVJYAD-UHFFFAOYSA-N","SMILES":"C1C2CC3(CC1CC(C2)(C3)O)N","Score":"477","MSMS.entropy.score":"0.721","Dot.product":"738","Reverse.dot.product":"886","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organic oxygen compounds","CF.Class":"Organooxygen compounds","CF.Subclass":"Alcohols and polyols","CF.Direct.parent":"Tertiary alcohols","RTP":"3.71"},{"Metabolite":"GLYCITEIN","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"3.769","Precursor.M.Z":"285.0756","Adduct":"[M+H]+","Collision.energy":"80","Entropy":"3.629","Total.intensity":"10092046","Prec.Purity":"0.945","Compound.name":"Glycitein","IUPAC.or.systematic.name":"7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one","RefMet.name":"Glycitein","Database.ID":"HMDB0005781","Source.database":"HMDB","Formula":"C16H12O5","InChIKey":"DXYUAIFZCFRPTH-UHFFFAOYSA-N","SMILES":"COC1=C(O)C=C2OC=C(C(=O)C2=C1)C1=CC=C(O)C=C1","Score":"906","MSMS.entropy.score":"0.869","Dot.product":"934","Reverse.dot.product":"947","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Phenylpropanoids and polyketides","CF.Class":"Isoflavonoids","CF.Subclass":"Isoflav-2-enes","CF.Direct.parent":"Isoflavones","RTP":"5.21"},{"Metabolite":"TETRABUTYLAZANIUM","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"5.511","Precursor.M.Z":"242.2842","Adduct":"[Cat]+","Collision.energy":"80","Entropy":"1.275","Total.intensity":"8946630","Prec.Purity":"0.931","Compound.name":"Tetrabutylammonium Ion","IUPAC.or.systematic.name":"tetrabutylazanium","RefMet.name":"","Database.ID":"DB01851","Source.database":"DrugBank","Formula":"C16H36N","InChIKey":"DZLFLBLQUQXARW-UHFFFAOYSA-N","SMILES":"CCCC[N+](CCCC)(CCCC)CCCC","Score":"570","MSMS.entropy.score":"0.69","Dot.product":"904","Reverse.dot.product":"994","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organic nitrogen compounds","CF.Class":"Organonitrogen compounds","CF.Subclass":"Quaternary ammonium salts","CF.Direct.parent":"Tetraalkylammonium salts","RTP":"9.97"},{"Metabolite":"8-[(2S,3R)-3-[(Z)-OCT-2-ENYL]OXIRAN-2-YL]CAPRYLIC ACID","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"8.063","Precursor.M.Z":"297.2418","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"3.748","Total.intensity":"20257864","Prec.Purity":"0.987","Compound.name":"9(10)-EpOME","IUPAC.or.systematic.name":"8-[(2S,3R)-3-[(Z)-oct-2-enyl]oxiran-2-yl]caprylic acid","RefMet.name":"","Database.ID":"12097313","Source.database":"PubChem","Formula":"C18H32O3","InChIKey":"FBUKMFOXMZRGRB-XKJZPFPASA-N","SMILES":"CCCCC/C=C\\C[C@@H]1[C@@H](O1)CCCCCCCC(=O)O","Score":"866","MSMS.entropy.score":"0.856","Dot.product":"874","Reverse.dot.product":"889","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Fatty Acyls","CF.Subclass":"Fatty acids and conjugates","CF.Direct.parent":"Medium-chain fatty 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compounds","CF.Direct.parent":"Adamantanones","RTP":"5.32"},{"Metabolite":"17-[1-HYDROXY-1-(5-METHYL-2-PIPERIDYL)ETHYL]-10,13-DIMETHYL-2,3,4,7,8,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-OL","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"13.751","Precursor.M.Z":"398.3409","Adduct":"[M+H-H2O]+","Collision.energy":"80","Entropy":"2.184","Total.intensity":"11921289","Prec.Purity":"0.987","Compound.name":"10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)-1-oxidanyl-ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol","IUPAC.or.systematic.name":"17-[1-hydroxy-1-(5-methyl-2-piperidyl)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol","RefMet.name":"","Database.ID":"73743978","Source.database":"PubChem","Formula":"C27H45NO2","InChIKey":"IYNBEJALSUEFDB-UHFFFAOYSA-N","SMILES":"CC1CCC(NC1)C(C)(C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)O","Score":"595","MSMS.entropy.score":"0.747","Dot.product":"753","Reverse.dot.product":"768","MSMS.library.name":"NIST17 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compounds","CF.Subclass":"Amines","CF.Direct.parent":"1,2-aminoalcohols","RTP":"9.48"},{"Metabolite":"(2S,3S,4S,5R,6S)-6-[(7-CHLORO-2-KETO-1-METHYL-5-PHENYL-3H-1,4-BENZODIAZEPIN-3-YL)OXY]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"6.2","Precursor.M.Z":"301.0739","Adduct":"[M+H-C6H8O6]+","Collision.energy":"40","Entropy":"3.668","Total.intensity":"30833766","Prec.Purity":"0.924","Compound.name":"Temazepam glucuronide","IUPAC.or.systematic.name":"(2S,3S,4S,5R,6S)-6-[(7-chloro-2-keto-1-methyl-5-phenyl-3H-1,4-benzodiazepin-3-yl)oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid","RefMet.name":"","Database.ID":"76973794","Source.database":"PubChem","Formula":"C22H21ClN2O8","InChIKey":"KFYGTOURBGCWNQ-RYQNVSPKSA-N","SMILES":"CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=CC=C4","Score":"949","MSMS.entropy.score":"0.894","Dot.product":"943","Reverse.dot.product":"951","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organic oxygen compounds","CF.Class":"Organooxygen compounds","CF.Subclass":"Carbohydrates and carbohydrate conjugates","CF.Direct.parent":"O-glucuronides","RTP":"4.01"},{"Metabolite":"(2E,4E,6E,8E)-9-(3-HYDROXY-2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)-3,7-DIMETHYLNONA-2,4,6,8-TETRAENOIC ACID","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"5.131","Precursor.M.Z":"299.1998","Adduct":"[M+H-H2O]+","Collision.energy":"20","Entropy":"3.738","Total.intensity":"7210180","Prec.Purity":"0.973","Compound.name":"4-Hydroxyretinoic acid","IUPAC.or.systematic.name":"(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid","RefMet.name":"","Database.ID":"HMDB0006254","Source.database":"HMDB","Formula":"C20H28O3","InChIKey":"KGUMXGDKXYTTEY-FRCNGJHJSA-N","SMILES":"C\\C(\\C=C\\C1=C(C)C(O)CCC1(C)C)=C/C=C/C(/C)=C/C(O)=O","Score":"804","MSMS.entropy.score":"0.864","Dot.product":"849","Reverse.dot.product":"870","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Prenol lipids","CF.Subclass":"Retinoids","CF.Direct.parent":"Retinoids","RTP":"8.18"},{"Metabolite":"4-{[4-(ACETYLOXY)PHENYL](PYRIDIN-2-YL)METHYL}PHENYL 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PHOSPHONATO]OXY}ETHYL)AZANIUM","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"14.007","Precursor.M.Z":"732.5524","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"0.449","Total.intensity":"10556650","Prec.Purity":"0.986","Compound.name":"PC(18:1(9Z)/14:0)","IUPAC.or.systematic.name":"trimethyl(2-{[(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)azanium","RefMet.name":"","Database.ID":"HMDB0008097","Source.database":"HMDB","Formula":"C40H78NO8P","InChIKey":"KIVAJCJTVPWSRJ-OQHNRNOKSA-N","SMILES":"CCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C","Score":"480","MSMS.entropy.score":"0.886","Dot.product":"957","Reverse.dot.product":"957","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Glycerophospholipids","CF.Subclass":"Glycerophosphocholines","CF.Direct.parent":"Phosphatidylcholines","RTP":"12.38"},{"Metabolite":"(6AS)-1,2,11-TRIMETHOXY-6-METHYL-5,6,6A,7-TETRAHYDRO-4H-DIBENZO[DE,G]QUINOLIN-10-OL","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"3.778","Precursor.M.Z":"342.1701","Adduct":"[M+H]+","Collision.energy":"40","Entropy":"3.125","Total.intensity":"10984401","Prec.Purity":"0.964","Compound.name":"(6As)-1,2,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-ol","IUPAC.or.systematic.name":"(6aS)-1,2,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-ol","RefMet.name":"","Database.ID":"26212851","Source.database":"PubChem","Formula":"C20H23NO4","InChIKey":"KJAVJETZYFENNG-ZDUSSCGKSA-N","SMILES":"CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)O)OC)OC)OC","Score":"635","MSMS.entropy.score":"0.65","Dot.product":"744","Reverse.dot.product":"769","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Alkaloids and derivatives","CF.Class":"Aporphines","CF.Subclass":"","CF.Direct.parent":"Aporphines","RTP":"7.27"},{"Metabolite":"ACETIC ACID [(2E,6Z,10Z)-7,11-BIS(ACETOXYMETHYL)-3,15-DIMETHYL-HEXADECA-2,6,10,14-TETRAENYL] ESTER","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"5.977","Precursor.M.Z":"466.3169","Adduct":"[M+NH4]+","Collision.energy":"40","Entropy":"3.669","Total.intensity":"374802","Prec.Purity":"0.756","Compound.name":"[(2E,6Z,10Z)-7,11-bis(acetyloxymethyl)-3,15-dimethylhexadeca-2,6,10,14-tetraenyl] acetate","IUPAC.or.systematic.name":"acetic acid [(2E,6Z,10Z)-7,11-bis(acetoxymethyl)-3,15-dimethyl-hexadeca-2,6,10,14-tetraenyl] ester","RefMet.name":"","Database.ID":"56776406","Source.database":"PubChem","Formula":"C26H40O6","InChIKey":"KJBDTBUYUDRWMT-VDUSSSJLSA-N","SMILES":"CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC(=O)C)/C)/COC(=O)C)/COC(=O)C)C","Score":"539","MSMS.entropy.score":"0.685","Dot.product":"727","Reverse.dot.product":"876","MSMS.library.name":"MONA","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Prenol lipids","CF.Subclass":"Diterpenoids","CF.Direct.parent":"Acyclic diterpenoids","RTP":"11.59"},{"Metabolite":"CINNAMALDEHYDE","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"2.659","Precursor.M.Z":"133.0642","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"2.011","Total.intensity":"158162","Prec.Purity":"0.496","Compound.name":"Cinnamaldehyde","IUPAC.or.systematic.name":"(2E)-3-phenylprop-2-enal","RefMet.name":"Cinnamaldehyde","Database.ID":"HMDB0003441","Source.database":"HMDB","Formula":"C9H8O","InChIKey":"KJPRLNWUNMBNBZ-QPJJXVBHSA-N","SMILES":"[H]C(=O)\\C=C\\C1=CC=CC=C1","Score":"765","MSMS.entropy.score":"0.759","Dot.product":"823","Reverse.dot.product":"932","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Phenylpropanoids and polyketides","CF.Class":"Cinnamaldehydes","CF.Subclass":"NA","CF.Direct.parent":"Cinnamaldehydes","RTP":"4.55"},{"Metabolite":"(2S)-2-AMINO-4-(BUTYLSULFONIMIDOYL)BUTANOIC ACID","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"0.845","Precursor.M.Z":"102.0549","Adduct":"[M+H-C4H11NOS]+","Collision.energy":"20","Entropy":"2.052","Total.intensity":"803115","Prec.Purity":"0.791","Compound.name":"(2S)-2-amino-4-(butylsulfonimidoyl)butanoic acid","IUPAC.or.systematic.name":"","RefMet.name":"","Database.ID":"CHEBI:94288","Source.database":"ChEBI","Formula":"C8H18N2O3S","InChIKey":"KJQFBVYMGADDTQ-CVSPRKDYSA-N","SMILES":"CCCCS(=N)(=O)CC[C@@H](C(=O)O)N","Score":"716","MSMS.entropy.score":"0.746","Dot.product":"811","Reverse.dot.product":"963","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organic acids and derivatives","CF.Class":"Carboxylic acids and derivatives","CF.Subclass":"Amino acids, peptides, and analogues","CF.Direct.parent":"L-alpha-amino acids","RTP":"2.11"},{"Metabolite":"M-COUMARIC ACID","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"0.891","Precursor.M.Z":"147.0436","Adduct":"[M+H-H2O]+","Collision.energy":"20","Entropy":"0.998","Total.intensity":"15136432","Prec.Purity":"0.967","Compound.name":"m-Coumaric acid","IUPAC.or.systematic.name":"(2E)-3-(3-hydroxyphenyl)prop-2-enoic acid","RefMet.name":"m-Coumaric acid","Database.ID":"HMDB0001713","Source.database":"HMDB","Formula":"C9H8O3","InChIKey":"KKSDGJDHHZEWEP-SNAWJCMRSA-N","SMILES":"OC(=O)\\C=C\\C1=CC=CC(O)=C1","Score":"718","MSMS.entropy.score":"0.845","Dot.product":"967","Reverse.dot.product":"980","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Phenylpropanoids and polyketides","CF.Class":"Cinnamic acids and derivatives","CF.Subclass":"Hydroxycinnamic acids and derivatives","CF.Direct.parent":"Hydroxycinnamic acids","RTP":"2"},{"Metabolite":"(4AS,6AS,6BR,8R,10S,12AR)-8,10-DIHYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"7.105","Precursor.M.Z":"473.3609","Adduct":"[M+H]+","Collision.energy":"40","Entropy":"3.361","Total.intensity":"243016","Prec.Purity":"0.651","Compound.name":"Sumaresinolic acid","IUPAC.or.systematic.name":"(4aS,6aS,6bR,8R,10S,12aR)-8,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid","RefMet.name":"","Database.ID":"9982268","Source.database":"PubChem","Formula":"C30H48O4","InChIKey":"KLHSKTMVSOWVLD-PCPVNUTRSA-N","SMILES":"C[C@]12CC[C@@H](C(C1[C@@H](C[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)C)C)O)(C)C)O","Score":"577","MSMS.entropy.score":"0.684","Dot.product":"717","Reverse.dot.product":"909","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Prenol lipids","CF.Subclass":"Triterpenoids","CF.Direct.parent":"Triterpenoids","RTP":"9.83"},{"Metabolite":"ACETIC ACID (2,4-DIMETHYLCYCLOHEXYL)METHYL ESTER","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"8.009","Precursor.M.Z":"125.1325","Adduct":"[M+H-C2H4O2]+","Collision.energy":"20","Entropy":"1.607","Total.intensity":"826795","Prec.Purity":"0.65","Compound.name":"2,4-Dimethylcyclohexylmethyl acetate","IUPAC.or.systematic.name":"acetic acid (2,4-dimethylcyclohexyl)methyl ester","RefMet.name":"","Database.ID":"106746","Source.database":"PubChem","Formula":"C11H20O2","InChIKey":"KLSKYUJILONZTN-UHFFFAOYSA-N","SMILES":"CC1CCC(C(C1)C)COC(=O)C","Score":"586","MSMS.entropy.score":"0.779","Dot.product":"846","Reverse.dot.product":"883","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organic acids and derivatives","CF.Class":"Carboxylic acids and derivatives","CF.Subclass":"Carboxylic acid derivatives","CF.Direct.parent":"Carboxylic acid esters","RTP":"5.99"},{"Metabolite":"(3AS,7AR)-3A,4,7,7A-TETRAHYDROISOBENZOFURAN-1,3-QUINONE","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"0.486","Precursor.M.Z":"153.0544","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"1.849","Total.intensity":"4109627","Prec.Purity":"0.814","Compound.name":"cis-1,2,3,6-Tetrahydrophthalic anhydride","IUPAC.or.systematic.name":"(3aS,7aR)-3a,4,7,7a-tetrahydroisobenzofuran-1,3-quinone","RefMet.name":"","Database.ID":"98495","Source.database":"PubChem","Formula":"C8H8O3","InChIKey":"KMOUUZVZFBCRAM-OLQVQODUSA-N","SMILES":"C1C=CC[C@H]2[C@@H]1C(=O)OC2=O","Score":"671","MSMS.entropy.score":"0.681","Dot.product":"736","Reverse.dot.product":"842","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organoheterocyclic compounds","CF.Class":"Isobenzofurans","CF.Subclass":"","CF.Direct.parent":"Isobenzofurans","RTP":"2.1"},{"Metabolite":"11-HYDROXY-UNDECANOIC ACID","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"2.708","Precursor.M.Z":"185.1536","Adduct":"[M+H-H2O]+","Collision.energy":"20","Entropy":"2.902","Total.intensity":"24127839","Prec.Purity":"0.961","Compound.name":"omega-hydroxy hendecanoic acid","IUPAC.or.systematic.name":"11-hydroxy-undecanoic acid","RefMet.name":"","Database.ID":"LMFA01050035","Source.database":"LipidMaps","Formula":"C11H22O3","InChIKey":"KNRCBASNXNXUQQ-UHFFFAOYSA-N","SMILES":"C(CC(O)=O)CCCCCCCCO","Score":"934","MSMS.entropy.score":"0.852","Dot.product":"935","Reverse.dot.product":"970","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organic acids and derivatives","CF.Class":"Hydroxy acids and derivatives","CF.Subclass":"Medium-chain hydroxy acids and derivatives","CF.Direct.parent":"Medium-chain hydroxy acids and derivatives","RTP":"4.3"},{"Metabolite":"CURAN","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"2.573","Precursor.M.Z":"144.0807","Adduct":"[M+H-C9H17N]+","Collision.energy":"80","Entropy":"2.857","Total.intensity":"2136983","Prec.Purity":"0.952","Compound.name":"curan","IUPAC.or.systematic.name":"curan","RefMet.name":"","Database.ID":"CHEBI:35948","Source.database":"ChEBI","Formula":"C19H26N2","InChIKey":"KNZUAMRYQXIWSR-RUAUHYFQSA-N","SMILES":"[H][C@@]12C[C@@H]3N(CC[C@]33[C@@H](Nc4ccccc34)[C@@H]1C)C[C@H]2CC","Score":"879","MSMS.entropy.score":"0.872","Dot.product":"924","Reverse.dot.product":"932","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Alkaloids and derivatives","CF.Class":"Strychnos alkaloids","CF.Subclass":"NA","CF.Direct.parent":"Strychnos alkaloids","RTP":"7.57"},{"Metabolite":"(2R)-N-METHANESULFONYL-2-[4-(2-METHYLPROPYL)PHENYL]PROPANIMIDIC ACID","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"11.494","Precursor.M.Z":"161.1324","Adduct":"[M+H-C2H5NO3S]+","Collision.energy":"40","Entropy":"2.581","Total.intensity":"213206","Prec.Purity":"0.995","Compound.name":"Reparixin","IUPAC.or.systematic.name":"(2R)-N-methanesulfonyl-2-[4-(2-methylpropyl)phenyl]propanimidic acid","RefMet.name":"","Database.ID":"DB12614","Source.database":"DrugBank","Formula":"C14H21NO3S","InChIKey":"KQDRVXQXKZXMHP-LLVKDONJSA-N","SMILES":"[H][C@](C)(C(O)=NS(C)(=O)=O)C1=CC=C(CC(C)C)C=C1","Score":"723","MSMS.entropy.score":"0.696","Dot.product":"834","Reverse.dot.product":"887","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Prenol lipids","CF.Subclass":"Monoterpenoids","CF.Direct.parent":"Aromatic monoterpenoids","RTP":"6.34"},{"Metabolite":"(1R,2R,4AR,8AR)-1-[2-(3-FURYL)ETHYL]-1,4A,5-TRIMETHYL-2,3,4,7,8,8A-HEXAHYDRONAPHTHALENE-2-CARBOXYLIC ACID","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"4.604","Precursor.M.Z":"317.2113","Adduct":"[M+H]+","Collision.energy":"40","Entropy":"3.614","Total.intensity":"322916","Prec.Purity":"0.648","Compound.name":"(1R,2R,4Ar,8aR)-1-[2-(furan-3-yl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid","IUPAC.or.systematic.name":"(1R,2R,4aR,8aR)-1-[2-(3-furyl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid","RefMet.name":"","Database.ID":"14262571","Source.database":"PubChem","Formula":"C20H28O3","InChIKey":"KQFDQVMJLKUUDA-ZULIPRJHSA-N","SMILES":"CC1=CCC[C@H]2[C@]1(CC[C@H]([C@]2(C)CCC3=COC=C3)C(=O)O)C","Score":"687","MSMS.entropy.score":"0.766","Dot.product":"794","Reverse.dot.product":"918","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Prenol lipids","CF.Subclass":"Diterpenoids","CF.Direct.parent":"Colensane and clerodane 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carnitines","RTP":"2.96"},{"Metabolite":"9-OXOODE","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"6.248","Precursor.M.Z":"295.226","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"3.148","Total.intensity":"3253405","Prec.Purity":"0.979","Compound.name":"9-OxoODE","IUPAC.or.systematic.name":"(10E,12Z)-9-oxooctadeca-10,12-dienoic acid","RefMet.name":"9-OxoODE","Database.ID":"HMDB0004669","Source.database":"HMDB","Formula":"C18H30O3","InChIKey":"LUZSWWYKKLTDHU-ZJHFMPGASA-N","SMILES":"CCCCC\\C=C/C=C/C(=O)CCCCCCCC(O)=O","Score":"832","MSMS.entropy.score":"0.91","Dot.product":"876","Reverse.dot.product":"918","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Fatty Acyls","CF.Subclass":"Lineolic acids and derivatives","CF.Direct.parent":"Lineolic acids and derivatives","RTP":"9.16"},{"Metabolite":"UNDECANEDIOIC ACID","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"11.542","Precursor.M.Z":"181.1221","Adduct":"[M+H-2H2O]+","Collision.energy":"20","Entropy":"1.656","Total.intensity":"3333005","Prec.Purity":"0.891","Compound.name":"Undecanedioic acid","IUPAC.or.systematic.name":"undecanedioic acid","RefMet.name":"Undecanedioic acid","Database.ID":"HMDB0000888","Source.database":"HMDB","Formula":"C11H20O4","InChIKey":"LWBHHRRTOZQPDM-UHFFFAOYSA-N","SMILES":"OC(=O)CCCCCCCCCC(O)=O","Score":"342","MSMS.entropy.score":"0.74","Dot.product":"677","Reverse.dot.product":"693","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Fatty Acyls","CF.Subclass":"Fatty acids and conjugates","CF.Direct.parent":"Medium-chain fatty acids","RTP":"3.38"},{"Metabolite":"2,2-DICYCLOHEXYL-2-HYDROXY-ACETIC 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LipidBlast","Formula":"C44H86NO7P","InChIKey":"MFLNWJCWDLDCLH-LTXDKZCQNA-N","SMILES":"CCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC\\C=C/C\\C=C/CCCCCCC","Score":"503","MSMS.entropy.score":"0.725","Dot.product":"918","Reverse.dot.product":"990","MSMS.library.name":"LipidBlast-Pos","CF.Kingdom":"","CF.Superclass":"","CF.Class":"","CF.Subclass":"","CF.Direct.parent":"","RTP":"12.37"},{"Metabolite":"3-METHYL-7-PROPYL-XANTHINE","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"0.73","Precursor.M.Z":"167.0561","Adduct":"[M+H-C3H6]+","Collision.energy":"80","Entropy":"1.644","Total.intensity":"1772919","Prec.Purity":"0.969","Compound.name":"3-Methyl-7-propylxanthine","IUPAC.or.systematic.name":"3-methyl-7-propyl-xanthine","RefMet.name":"","Database.ID":"3314397","Source.database":"PubChem","Formula":"C9H12N4O2","InChIKey":"MHNVSFOURBQRPK-UHFFFAOYSA-N","SMILES":"CCCN1C=NC2=C1C(=O)NC(=O)N2C","Score":"441","MSMS.entropy.score":"0.675","Dot.product":"640","Reverse.dot.product":"765","MSMS.library.name":"NIST20 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molecules","CF.Class":"Sphingolipids","CF.Subclass":"Ceramides","CF.Direct.parent":"Long-chain 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compounds","CF.Subclass":"Amines","CF.Direct.parent":"Aralkylamines","RTP":"2.39"},{"Metabolite":"1-ETHYL-3-METHYL-1H-IMIDAZOL-3-IUM","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"2.651","Precursor.M.Z":"111.0916","Adduct":"[Cat]+","Collision.energy":"40","Entropy":"2.046","Total.intensity":"307350","Prec.Purity":"0.891","Compound.name":"1-ethyl-3-methylimidazolium","IUPAC.or.systematic.name":"1-ethyl-3-methyl-1H-imidazol-3-ium","RefMet.name":"","Database.ID":"CHEBI:61326","Source.database":"ChEBI","Formula":"C6H11N2","InChIKey":"NJMWOUFKYKNWDW-UHFFFAOYSA-N","SMILES":"CCn1cc[n+](C)c1","Score":"531","MSMS.entropy.score":"0.707","Dot.product":"816","Reverse.dot.product":"855","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organoheterocyclic compounds","CF.Class":"Azoles","CF.Subclass":"Imidazoles","CF.Direct.parent":"N-substituted imidazoles","RTP":"3.76"},{"Metabolite":"20-HYDROXYECDYSONE","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"4.818","Precursor.M.Z":"445.2944","Adduct":"[M+H-2H2O]+","Collision.energy":"20","Entropy":"3.075","Total.intensity":"783517","Prec.Purity":"0.993","Compound.name":"Crustecdysone","IUPAC.or.systematic.name":"(1R,2R,4S,5R,7R,11S,14S,15R)-4,5,11-trihydroxy-2,15-dimethyl-14-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one","RefMet.name":"20-hydroxyecdysone","Database.ID":"HMDB0030180","Source.database":"HMDB","Formula":"C27H44O7","InChIKey":"NKDFYOWSKOHCCO-YPVLXUMRSA-N","SMILES":"[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@@](C)(O)[C@H](O)CCC(C)(C)O","Score":"594","MSMS.entropy.score":"0.658","Dot.product":"708","Reverse.dot.product":"913","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Steroids and steroid derivatives","CF.Subclass":"Bile acids, alcohols and derivatives","CF.Direct.parent":"Hydroxy bile acids, alcohols and derivatives","RTP":"6.21"},{"Metabolite":"ACETIC ACID [(1S,3R)-1-[(2R)-3,3-DIMETHYLOXIRAN-2-YL]-3-[(5R,8S,9S,10S,11S,14R)-11-HYDROXY-3-KETO-4,4,8,10,14-PENTAMETHYL-1,2,5,6,7,9,11,12,15,16-DECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]BUTYL] ESTER","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"6.463","Precursor.M.Z":"357.2786","Adduct":"[M+H-C8H14O3]+","Collision.energy":"40","Entropy":"3.149","Total.intensity":"22969917","Prec.Purity":"0.974","Compound.name":"Alisol B 23-acetate","IUPAC.or.systematic.name":"acetic acid [(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-3-keto-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl] ester","RefMet.name":"","Database.ID":"14036811","Source.database":"PubChem","Formula":"C32H50O5","InChIKey":"NLOAQXKIIGTTRE-JSWHPQHOSA-N","SMILES":"C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)OC(=O)C)C2=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(CC2)C)C)(C)C)C)O","Score":"955","MSMS.entropy.score":"0.909","Dot.product":"962","Reverse.dot.product":"977","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Prenol lipids","CF.Subclass":"Triterpenoids","CF.Direct.parent":"Triterpenoids","RTP":"10.66"},{"Metabolite":"(E)-2-[2-[(1R,2R,8AR)-1-HYDROXY-2,5,5,8A-TETRAMETHYL-DECALIN-1-YL]ETHYL]BUT-2-ENE-1,4-DIOL","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"9.691","Precursor.M.Z":"271.242","Adduct":"[M+H-3H2O]+","Collision.energy":"40","Entropy":"3.073","Total.intensity":"7647703","Prec.Purity":"0.983","Compound.name":"(E)-2-[2-[(1R,2R,8Ar)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]but-2-ene-1,4-diol","IUPAC.or.systematic.name":"(E)-2-[2-[(1R,2R,8aR)-1-hydroxy-2,5,5,8a-tetramethyl-decalin-1-yl]ethyl]but-2-ene-1,4-diol","RefMet.name":"","Database.ID":"44634606","Source.database":"PubChem","Formula":"C20H36O3","InChIKey":"NNDLUXBYTPAACV-CTODTXSZSA-N","SMILES":"C[C@@H]1CCC2[C@]([C@]1(CC/C(=C\\CO)/CO)O)(CCCC2(C)C)C","Score":"970","MSMS.entropy.score":"0.896","Dot.product":"971","Reverse.dot.product":"978","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Prenol lipids","CF.Subclass":"Diterpenoids","CF.Direct.parent":"Diterpenoids","RTP":"7.48"},{"Metabolite":"(4Z)-2-METHYL-4-[(E)-2,4,8,10-TETRAMETHYL-6-METHYLOL-DODEC-2-ENYLIDENE]GLUTARIC ACID","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"11.207","Precursor.M.Z":"361.2728","Adduct":"[M+H-2H2O]+","Collision.energy":"20","Entropy":"3.738","Total.intensity":"1341424","Prec.Purity":"0.973","Compound.name":"(2Z)-2-[(E)-6-(Hydroxymethyl)-2,4,8,10-tetramethyldodec-2-enylidene]-4-methylpentanedioic acid","IUPAC.or.systematic.name":"(4Z)-2-methyl-4-[(E)-2,4,8,10-tetramethyl-6-methylol-dodec-2-enylidene]glutaric acid","RefMet.name":"","Database.ID":"45359249","Source.database":"PubChem","Formula":"C23H40O5","InChIKey":"NNPPLRJHBQPBAQ-UKRBZAIKSA-N","SMILES":"CCC(C)CC(C)CC(CC(C)/C=C(\\C)/C=C(/CC(C)C(=O)O)\\C(=O)O)CO","Score":"531","MSMS.entropy.score":"0.695","Dot.product":"664","Reverse.dot.product":"807","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Prenol lipids","CF.Subclass":"Diterpenoids","CF.Direct.parent":"Acyclic diterpenoids","RTP":"8.93"},{"Metabolite":"(3BETA)-STIGMAST-5-EN-3-YL BETA-D-GLUCOPYRANOSIDE","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"13.511","Precursor.M.Z":"594.4727","Adduct":"[M+NH4]+","Collision.energy":"20","Entropy":"1.399","Total.intensity":"17628293","Prec.Purity":"0.992","Compound.name":"daucosterol","IUPAC.or.systematic.name":"(3beta)-stigmast-5-en-3-yl beta-D-glucopyranoside","RefMet.name":"","Database.ID":"CHEBI:67554","Source.database":"ChEBI","Formula":"C35H60O6","InChIKey":"NPJICTMALKLTFW-OFUAXYCQSA-N","SMILES":"CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)C","Score":"659","MSMS.entropy.score":"0.703","Dot.product":"903","Reverse.dot.product":"997","MSMS.library.name":"LipidBlast-Pos","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Steroids and steroid derivatives","CF.Subclass":"Stigmastanes and derivatives","CF.Direct.parent":"Stigmastanes and derivatives","RTP":"10.98"},{"Metabolite":"PHEOPHORBIDE A","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"10.719","Precursor.M.Z":"593.2757","Adduct":"[M+H]+","Collision.energy":"80","Entropy":"3.85","Total.intensity":"26455367","Prec.Purity":"0.978","Compound.name":"pheophorbide a","IUPAC.or.systematic.name":"(2(2)R,17S,18S)-7-ethyl-2(1),2(2),17,18-tetrahydro-2(2)-(methoxycarbonyl)-3,8,13,17-tetramethyl-2(1)-oxo-12-ethenylcyclopenta[at]porphyrin-18-propanoic acid","RefMet.name":"Pheophorbide a","Database.ID":"CHEBI:38257","Source.database":"ChEBI","Formula":"C35H36N4O5","InChIKey":"NSFSLUUZQIAOOX-QEWKCGBTSA-N","SMILES":"CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(O)=O)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C","Score":"937","MSMS.entropy.score":"0.893","Dot.product":"947","Reverse.dot.product":"965","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organoheterocyclic compounds","CF.Class":"Tetrapyrroles and derivatives","CF.Subclass":"Chlorins","CF.Direct.parent":"Chlorins","RTP":"7.26"},{"Metabolite":"(1R,4AS,5R,8AS)-5-(5-HYDROXY-3-METHYL-PENTYL)-1,4A-DIMETHYL-6-METHYLENE-DECALIN-1-CARBOXYLIC ACID","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"10.911","Precursor.M.Z":"277.2521","Adduct":"[M+H-CH2O2]+","Collision.energy":"20","Entropy":"3.222","Total.intensity":"44601038","Prec.Purity":"0.951","Compound.name":"(1R,4As,5R,8aS)-5-(5-hydroxy-3-methylpentyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid","IUPAC.or.systematic.name":"(1R,4aS,5R,8aS)-5-(5-hydroxy-3-methyl-pentyl)-1,4a-dimethyl-6-methylene-decalin-1-carboxylic acid","RefMet.name":"","Database.ID":"23955908","Source.database":"PubChem","Formula":"C20H34O3","InChIKey":"NSRKLZRKJJQJLD-KXBJDGJWSA-N","SMILES":"CC(CC[C@@H]1C(=C)CC[C@H]2[C@]1(CCC[C@@]2(C)C(=O)O)C)CCO","Score":"710","MSMS.entropy.score":"0.81","Dot.product":"750","Reverse.dot.product":"890","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Prenol lipids","CF.Subclass":"Diterpenoids","CF.Direct.parent":"Diterpenoids","RTP":"8.19"},{"Metabolite":"CARYOPHYLLENE OXIDE","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"5.137","Precursor.M.Z":"203.1789","Adduct":"[M+H-H2O]+","Collision.energy":"20","Entropy":"2.911","Total.intensity":"1464862","Prec.Purity":"0.763","Compound.name":"caryophyllene oxide","IUPAC.or.systematic.name":"","RefMet.name":"","Database.ID":"CHEBI:67818","Source.database":"ChEBI","Formula":"C15H24O","InChIKey":"NVEQFIOZRFFVFW-RGCMKSIDSA-N","SMILES":"[H][C@@]12CCC(=C)[C@@]3([H])CC(C)(C)[C@]3([H])CC[C@@]1(C)O2","Score":"934","MSMS.entropy.score":"0.937","Dot.product":"942","Reverse.dot.product":"989","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Prenol lipids","CF.Subclass":"Sesquiterpenoids","CF.Direct.parent":"Sesquiterpenoids","RTP":"7.65"},{"Metabolite":"N-CYCLOHEXYL-4-PHENYL-BUTYRAMIDE","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"2.004","Precursor.M.Z":"147.0804","Adduct":"[M+H-C6H13N]+","Collision.energy":"40","Entropy":"2.738","Total.intensity":"123936","Prec.Purity":"0.898","Compound.name":"N-Cyclohexyl-4-phenylbutanamide","IUPAC.or.systematic.name":"N-cyclohexyl-4-phenyl-butyramide","RefMet.name":"","Database.ID":"288831","Source.database":"PubChem","Formula":"C16H23NO","InChIKey":"NWKPABISVRIQLP-UHFFFAOYSA-N","SMILES":"C1CCC(CC1)NC(=O)CCCC2=CC=CC=C2","Score":"573","MSMS.entropy.score":"0.672","Dot.product":"751","Reverse.dot.product":"857","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Fatty Acyls","CF.Subclass":"Fatty amides","CF.Direct.parent":"N-acyl amines","RTP":"8.19"},{"Metabolite":"(4E)-11,11-DIMETHYL-8-METHYLENE-BICYCLO[7.2.0]UNDEC-4-ENE-4-CARBOXYLIC ACID","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"7.652","Precursor.M.Z":"235.1695","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"3.396","Total.intensity":"350505","Prec.Purity":"0.487","Compound.name":"11,11-Dimethyl-8-methylenebicyclo[7.2.0]undec-4-ene-4-carboxylic acid","IUPAC.or.systematic.name":"(4E)-11,11-dimethyl-8-methylene-bicyclo[7.2.0]undec-4-ene-4-carboxylic acid","RefMet.name":"","Database.ID":"6049852","Source.database":"PubChem","Formula":"C15H22O2","InChIKey":"NXPSZVSYBXSYPZ-IZZDOVSWSA-N","SMILES":"CC1(CC2C1CC/C(=C\\CCC2=C)/C(=O)O)C","Score":"601","MSMS.entropy.score":"0.727","Dot.product":"737","Reverse.dot.product":"826","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Prenol lipids","CF.Subclass":"Sesquiterpenoids","CF.Direct.parent":"Sesquiterpenoids","RTP":"6.61"},{"Metabolite":"ACETIC ACID [(4S,5S,5AS,9AS)-4-HYDROXY-1-KETO-6,6,9A-TRIMETHYL-4,5,5A,7,8,9-HEXAHYDRO-3H-BENZ[E]ISOBENZOFURAN-5-YL] ESTER","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"2.784","Precursor.M.Z":"249.1484","Adduct":"[M+H-C2H4O2]+","Collision.energy":"40","Entropy":"3.257","Total.intensity":"391349","Prec.Purity":"0.769","Compound.name":"Ugandensolide","IUPAC.or.systematic.name":"acetic acid [(4S,5S,5aS,9aS)-4-hydroxy-1-keto-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benz[e]isobenzofuran-5-yl] ester","RefMet.name":"","Database.ID":"12444581","Source.database":"PubChem","Formula":"C17H24O5","InChIKey":"NYFWOFCJTJKPJY-QDEZUTFSSA-N","SMILES":"CC(=O)O[C@@H]1[C@H](C2=C(C(=O)OC2)[C@@]3([C@@H]1C(CCC3)(C)C)C)O","Score":"699","MSMS.entropy.score":"0.683","Dot.product":"772","Reverse.dot.product":"955","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic 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molecules","CF.Class":"Glycerolipids","CF.Subclass":"Diradylglycerols","CF.Direct.parent":"1,2-diacylglycerols","RTP":"13.05"},{"Metabolite":"CHOLESTENONE","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"14.106","Precursor.M.Z":"385.3466","Adduct":"[M+H]+","Collision.energy":"40","Entropy":"2.799","Total.intensity":"410391","Prec.Purity":"0.88","Compound.name":"Cholestenone","IUPAC.or.systematic.name":"(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadec-6-en-5-one","RefMet.name":"Cholestenone","Database.ID":"HMDB0000921","Source.database":"HMDB","Formula":"C27H44O","InChIKey":"NYOXRYYXRWJDKP-GYKMGIIDSA-N","SMILES":"[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","Score":"792","MSMS.entropy.score":"0.813","Dot.product":"893","Reverse.dot.product":"944","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Steroids and steroid derivatives","CF.Subclass":"Cholestane steroids","CF.Direct.parent":"Cholesterols and derivatives","RTP":"10.82"},{"Metabolite":"(-)-PULEGONE","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"4.422","Precursor.M.Z":"153.1278","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"2.675","Total.intensity":"85229","Prec.Purity":"0.462","Compound.name":"(-)-Pulegone","IUPAC.or.systematic.name":"","RefMet.name":"","Database.ID":"CHEBI:81226","Source.database":"ChEBI","Formula":"C10H16O","InChIKey":"NZGWDASTMWDZIW-QMMMGPOBSA-N","SMILES":"C[C@H]1CCC(=C(C)C)C(=O)C1","Score":"499","MSMS.entropy.score":"0.737","Dot.product":"643","Reverse.dot.product":"867","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Prenol lipids","CF.Subclass":"Monoterpenoids","CF.Direct.parent":"Menthane 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lipids","CF.Subclass":"Sesquiterpenoids","CF.Direct.parent":"Sesquiterpenoids","RTP":"6.24"},{"Metabolite":"1-(9Z-PENTADECENOYL)-2-(9Z-OCTADECENOYL)-SN-GLYCEROL","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"14.479","Precursor.M.Z":"596.5254","Adduct":"[M+NH4]+","Collision.energy":"20","Entropy":"2.193","Total.intensity":"1376880","Prec.Purity":"0.871","Compound.name":"DG(15:1(9Z)/18:1(9Z)/0:0)[iso2]","IUPAC.or.systematic.name":"1-(9Z-pentadecenoyl)-2-(9Z-octadecenoyl)-sn-glycerol","RefMet.name":"","Database.ID":"LMGL02010456","Source.database":"LipidMaps","Formula":"C36H66O5","InChIKey":"OALWFBDEUFFROY-KBMTVBSSSA-N","SMILES":"OC[C@@](COC(=O)CCCCCCC/C=C\\CCCCC)(OC(=O)CCCCCCC/C=C\\CCCCCCCC)[H]","Score":"572","MSMS.entropy.score":"0.663","Dot.product":"795","Reverse.dot.product":"926","MSMS.library.name":"LipidBlast-Pos","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Glycerolipids","CF.Subclass":"Diradylglycerols","CF.Direct.parent":"1,2-diacylglycerols","RTP":"12.86"},{"Metabolite":"10-UNDECYNOIC ACID","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"11.136","Precursor.M.Z":"165.1268","Adduct":"[M+H-H2O]+","Collision.energy":"20","Entropy":"2.321","Total.intensity":"2846505","Prec.Purity":"0.845","Compound.name":"10-undecynoic acid","IUPAC.or.systematic.name":"","RefMet.name":"","Database.ID":"LMFA01030618","Source.database":"LipidMaps","Formula":"C11H18O2","InChIKey":"OAOUTNMJEFWJPO-UHFFFAOYSA-N","SMILES":"C(O)(=O)CCCCCCCCC#C","Score":"578","MSMS.entropy.score":"0.721","Dot.product":"626","Reverse.dot.product":"733","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Fatty Acyls","CF.Subclass":"Fatty acids and conjugates","CF.Direct.parent":"Medium-chain fatty 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molecules","CF.Class":"Glycerophospholipids","CF.Subclass":"Glycerophosphocholines","CF.Direct.parent":"Phosphatidylcholines","RTP":"12.23"},{"Metabolite":"4-AMINO-2-ISOPROPYL-5-METHYL-PHENOL","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"3.368","Precursor.M.Z":"124.0756","Adduct":"[M+H-C3H6]+","Collision.energy":"40","Entropy":"1.792","Total.intensity":"613480","Prec.Purity":"0.965","Compound.name":"4-Amino-2-isopropyl-5-methylphenol","IUPAC.or.systematic.name":"4-amino-2-isopropyl-5-methyl-phenol","RefMet.name":"","Database.ID":"70781","Source.database":"PubChem","Formula":"C10H15NO","InChIKey":"RGRUKJFIPJHWNL-UHFFFAOYSA-N","SMILES":"CC1=CC(=C(C=C1N)C(C)C)O","Score":"424","MSMS.entropy.score":"0.712","Dot.product":"757","Reverse.dot.product":"767","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Prenol lipids","CF.Subclass":"Monoterpenoids","CF.Direct.parent":"Aromatic 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molecules","CF.Class":"Glycerophospholipids","CF.Subclass":"Glycerophosphocholines","CF.Direct.parent":"Phosphatidylcholines","RTP":"12.32"},{"Metabolite":"(3AR,5S,5AS,8R,8AS,9AR)-8-HYDROXY-5,8A-DIMETHYL-1-METHYLENE-3A,4,5,5A,6,8,9,9A-OCTAHYDROAZULENO[6,5-B]FURAN-2,7-QUINONE","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"11.823","Precursor.M.Z":"205.1223","Adduct":"[M+H-C2H4O2]+","Collision.energy":"40","Entropy":"3.066","Total.intensity":"164578","Prec.Purity":"0.571","Compound.name":"(3Ar,5S,5aS,8R,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,8,9,9a-octahydroazuleno[6,5-b]furan-2,7-dione","IUPAC.or.systematic.name":"(3aR,5S,5aS,8R,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-methylene-3a,4,5,5a,6,8,9,9a-octahydroazuleno[6,5-b]furan-2,7-quinone","RefMet.name":"","Database.ID":"75368817","Source.database":"PubChem","Formula":"C15H20O4","InChIKey":"RSIRJQBBTRXQHY-NPZCKLCXSA-N","SMILES":"C[C@H]1C[C@@H]2[C@H](C[C@]3([C@H]1CC(=O)[C@@H]3O)C)C(=C)C(=O)O2","Score":"455","MSMS.entropy.score":"0.69","Dot.product":"749","Reverse.dot.product":"856","MSMS.library.name":"NIST20 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lipids","CF.Subclass":"Sesquiterpenoids","CF.Direct.parent":"Sesquiterpenoids","RTP":"7.99"},{"Metabolite":"(E)-N-[2-[3-(DIMETHYLAMINO)PROPYLTHIO]PHENYL]-3-PHENYL-ACRYLAMIDE","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"1.897","Precursor.M.Z":"131.0491","Adduct":"[M+H-C11H18N2S]+","Collision.energy":"20","Entropy":"0.916","Total.intensity":"5466404","Prec.Purity":"0.75","Compound.name":"Cinanserin","IUPAC.or.systematic.name":"(E)-N-[2-[3-(dimethylamino)propylthio]phenyl]-3-phenyl-acrylamide","RefMet.name":"","Database.ID":"5475158","Source.database":"PubChem","Formula":"C20H24N2OS","InChIKey":"RSUVYMGADVXGOU-BUHFOSPRSA-N","SMILES":"CN(C)CCCSC1=CC=CC=C1NC(=O)/C=C/C2=CC=CC=C2","Score":"225","MSMS.entropy.score":"0.717","Dot.product":"863","Reverse.dot.product":"991","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Phenylpropanoids and polyketides","CF.Class":"Cinnamic acids and derivatives","CF.Subclass":"Cinnamic acid amides","CF.Direct.parent":"Cinnamic acid amides","RTP":"9.25"},{"Metabolite":"N-(4-CHLOROPHENYL)PYRROLIDINE-1-CARBOXAMIDE","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"0.893","Precursor.M.Z":"98.0597","Adduct":"[M+H-C6H6ClN]+","Collision.energy":"20","Entropy":"1.039","Total.intensity":"1454733","Prec.Purity":"0.956","Compound.name":"1-Pyrrolidinecarboxamide, N-(4-chlorophenyl)-","IUPAC.or.systematic.name":"N-(4-chlorophenyl)pyrrolidine-1-carboxamide","RefMet.name":"","Database.ID":"118853","Source.database":"PubChem","Formula":"C11H13ClN2O","InChIKey":"RTBUUFKTGZOHCA-UHFFFAOYSA-N","SMILES":"C1CCN(C1)C(=O)NC2=CC=C(C=C2)Cl","Score":"574","MSMS.entropy.score":"0.813","Dot.product":"949","Reverse.dot.product":"999","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Benzenoids","CF.Class":"Benzene and substituted derivatives","CF.Subclass":"N-phenylureas","CF.Direct.parent":"N-phenylureas","RTP":"4.79"},{"Metabolite":"6-PHENYLTHIOMORPHOLIN-3-ONE","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"1.806","Precursor.M.Z":"120.0807","Adduct":"[M+H-C2H2SO]+","Collision.energy":"80","Entropy":"1.878","Total.intensity":"332317477","Prec.Purity":"0.965","Compound.name":"6-Phenylthiomorpholin-3-one","IUPAC.or.systematic.name":"6-phenylthiomorpholin-3-one","RefMet.name":"","Database.ID":"20242416","Source.database":"PubChem","Formula":"C10H11NOS","InChIKey":"RTCSYBNOEYGSSX-UHFFFAOYSA-N","SMILES":"C1C(SCC(=O)N1)C2=CC=CC=C2","Score":"929","MSMS.entropy.score":"0.872","Dot.product":"961","Reverse.dot.product":"964","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organoheterocyclic compounds","CF.Class":"Thiazinanes","CF.Subclass":"Thiomorpholines","CF.Direct.parent":"Phenylthiomorpholines","RTP":"3.71"},{"Metabolite":"4-(PROP-1-EN-2-YL)CYCLOHEX-1-ENE-1-CARBALDEHYDE","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"2.377","Precursor.M.Z":"133.1006","Adduct":"[M+H-H2O]+","Collision.energy":"20","Entropy":"1.688","Total.intensity":"648045","Prec.Purity":"0.879","Compound.name":"Perillyl aldehyde","IUPAC.or.systematic.name":"4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde","RefMet.name":"","Database.ID":"HMDB0003647","Source.database":"HMDB","Formula":"C10H14O","InChIKey":"RUMOYJJNUMEFDD-UHFFFAOYSA-N","SMILES":"[H]C(=O)C1=CCC(CC1)C(C)=C","Score":"773","MSMS.entropy.score":"0.814","Dot.product":"918","Reverse.dot.product":"974","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Prenol lipids","CF.Subclass":"Monoterpenoids","CF.Direct.parent":"Menthane 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molecules","CF.Class":"Glycerophospholipids","CF.Subclass":"Glycerophosphoethanolamines","CF.Direct.parent":"1-acyl-sn-glycero-3-phosphoethanolamines","RTP":"8.15"},{"Metabolite":"METHYL 9Z-TETRADECENOATE","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"11.362","Precursor.M.Z":"241.2162","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"3.339","Total.intensity":"884302","Prec.Purity":"1","Compound.name":"Methyl 9Z-tetradecenoate","IUPAC.or.systematic.name":"Methyl 9Z-tetradecenoate","RefMet.name":"","Database.ID":"LMFA07010493","Source.database":"LipidMaps","Formula":"C15H28O2","InChIKey":"RWIPSJUSVXDVPB-SREVYHEPSA-N","SMILES":"O=C(OC)CCCCCCC/C=C\\CCCC","Score":"929","MSMS.entropy.score":"0.871","Dot.product":"922","Reverse.dot.product":"959","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Fatty Acyls","CF.Subclass":"Fatty acid esters","CF.Direct.parent":"Fatty acid methyl 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2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside","RefMet.name":"","Database.ID":"CHEBI:67991","Source.database":"ChEBI","Formula":"C42H72O13","InChIKey":"RWXIFXNRCLMQCD-JBVRGBGGSA-N","SMILES":"[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@@](C)(O)CCC=C(C)C","Score":"880","MSMS.entropy.score":"0.875","Dot.product":"899","Reverse.dot.product":"932","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Prenol lipids","CF.Subclass":"Terpene glycosides","CF.Direct.parent":"Triterpene saponins","RTP":"7.64"},{"Metabolite":"(2R)-1-HYDROXY-3-(OCTADECANOYLOXY)PROPAN-2-YL 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[(4R,6R)-6-ISOVALERYLOXY-11-KETO-3,3,7,9-TETRAMETHYL-4-TRICYCLO[5.4.0.02,8]UNDEC-9-ENYL] ESTER","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"2.481","Precursor.M.Z":"215.1422","Adduct":"[M+H-C10H18O4]+","Collision.energy":"20","Entropy":"3.27","Total.intensity":"684628","Prec.Purity":"0.852","Compound.name":"[(4R,6R)-3,3,7,9-Tetramethyl-6-(3-methylbutanoyloxy)-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] (Z)-2-methylbut-2-enoate","IUPAC.or.systematic.name":"(Z)-2-methylbut-2-enoic acid [(4R,6R)-6-isovaleryloxy-11-keto-3,3,7,9-tetramethyl-4-tricyclo[5.4.0.02,8]undec-9-enyl] ester","RefMet.name":"","Database.ID":"23928005","Source.database":"PubChem","Formula":"C25H36O5","InChIKey":"SCDIIKOGQOUENK-FGRHQERASA-N","SMILES":"C/C=C(/C)\\C(=O)O[C@@H]1C[C@H](C2(C3C(C2C(=O)C=C3C)C1(C)C)C)OC(=O)CC(C)C","Score":"639","MSMS.entropy.score":"0.671","Dot.product":"729","Reverse.dot.product":"855","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic 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steroids","CF.Direct.parent":"Gluco/mineralocorticoids, progestogins and derivatives","RTP":"7.56"},{"Metabolite":"2-PHENYLACETIC ACID [(1''R,2R,3''Z,5''R,7''S,11''S,12''R,13''S,14''S)-1'',11''-DIACETOXY-2''-KETO-3'',6'',6'',14''-TETRAMETHYL-SPIRO[OXIRANE-2,10''-TRICYCLO[10.3.0.05,7]PENTADEC-3-ENE]-13''-YL] ESTER","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"5.405","Precursor.M.Z":"315.1947","Adduct":"[M+H-C12H14O5]+","Collision.energy":"20","Entropy":"3.85","Total.intensity":"1401960","Prec.Purity":"0.649","Compound.name":"Euphorbiasteroid","IUPAC.or.systematic.name":"2-phenylacetic acid [(1''R,2R,3''Z,5''R,7''S,11''S,12''R,13''S,14''S)-1'',11''-diacetoxy-2''-keto-3'',6'',6'',14''-tetramethyl-spiro[oxirane-2,10''-tricyclo[10.3.0.05,7]pentadec-3-ene]-13''-yl] ester","RefMet.name":"","Database.ID":"101306826","Source.database":"PubChem","Formula":"C32H40O8","InChIKey":"SDGDWRYYHQOQOJ-QBGQQMMYSA-N","SMILES":"C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)CC3=CC=CC=C3)[C@@H]([C@@]4(CC[C@H]5[C@H](C5(C)C)/C=C(\\C2=O)/C)CO4)OC(=O)C)OC(=O)C","Score":"475","MSMS.entropy.score":"0.676","Dot.product":"647","Reverse.dot.product":"786","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Prenol lipids","CF.Subclass":"Diterpenoids","CF.Direct.parent":"Diterpenoids","RTP":"8.71"},{"Metabolite":"3-HYDROXY-2,3-DIHYDRO-1H-PYRROLO[2,1-B]QUINAZOLIN-9-ONE","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"1.108","Precursor.M.Z":"203.0815","Adduct":"[M+H]+","Collision.energy":"40","Entropy":"1.988","Total.intensity":"1177760","Prec.Purity":"0.922","Compound.name":"VASICINONE","IUPAC.or.systematic.name":"3-hydroxy-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one","RefMet.name":"","Database.ID":"10242","Source.database":"PubChem","Formula":"C11H10N2O2","InChIKey":"SDIVYZXRQHWCKF-UHFFFAOYSA-N","SMILES":"C1CN2C(=NC3=CC=CC=C3C2=O)C1O","Score":"333","MSMS.entropy.score":"0.699","Dot.product":"670","Reverse.dot.product":"688","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organoheterocyclic 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compounds","RTP":"6.89"},{"Metabolite":"5-(5-CARBOMETHOXY-5,8A-DIMETHYL-2-METHYLENE-DECALIN-1-YL)-3-METHYL-VALERIC ACID","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"6.693","Precursor.M.Z":"301.2161","Adduct":"[M+H-CH6O2]+","Collision.energy":"40","Entropy":"3.232","Total.intensity":"44299632","Prec.Purity":"0.963","Compound.name":"5-(5-Methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentanoic acid","IUPAC.or.systematic.name":"5-(5-carbomethoxy-5,8a-dimethyl-2-methylene-decalin-1-yl)-3-methyl-valeric acid","RefMet.name":"","Database.ID":"13250758","Source.database":"PubChem","Formula":"C21H34O4","InChIKey":"WTDIRAZPDUAJEB-UHFFFAOYSA-N","SMILES":"CC(CCC1C(=C)CCC2C1(CCCC2(C)C(=O)OC)C)CC(=O)O","Score":"968","MSMS.entropy.score":"0.905","Dot.product":"972","Reverse.dot.product":"981","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Prenol lipids","CF.Subclass":"Diterpenoids","CF.Direct.parent":"Diterpenoids","RTP":"8.29"},{"Metabolite":"(2-{[(2R)-3-(HEXADECANOYLOXY)-2-[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"14.311","Precursor.M.Z":"760.5849","Adduct":"[M+H]+","Collision.energy":"40","Entropy":"1.342","Total.intensity":"16079584","Prec.Purity":"0.974","Compound.name":"PC(16:0/18:1(9Z))","IUPAC.or.systematic.name":"(2-{[(2R)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium","RefMet.name":"","Database.ID":"HMDB0007972","Source.database":"HMDB","Formula":"C42H82NO8P","InChIKey":"WTJKGGKOPKCXLL-VYOBOKEXSA-N","SMILES":"CCCCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/CCCCCCCC","Score":"854","MSMS.entropy.score":"0.792","Dot.product":"939","Reverse.dot.product":"942","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Glycerophospholipids","CF.Subclass":"Glycerophosphocholines","CF.Direct.parent":"Phosphatidylcholines","RTP":"12.32"},{"Metabolite":"6-(2,3-DIHYDROXY-3-METHYL-BUTOXY)-4-METHOXY-5-METHYL-PHTHALIDE","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"1.982","Precursor.M.Z":"261.1121","Adduct":"[M+H-2H2O]+","Collision.energy":"40","Entropy":"2.997","Total.intensity":"5684615","Prec.Purity":"0.976","Compound.name":"6-(2,3-Dihydroxy-3-methylbutoxy)-4-methoxy-5-methyl-3H-2-benzofuran-1-one","IUPAC.or.systematic.name":"6-(2,3-dihydroxy-3-methyl-butoxy)-4-methoxy-5-methyl-phthalide","RefMet.name":"","Database.ID":"45359268","Source.database":"PubChem","Formula":"C15H20O6","InChIKey":"WVJWALIKYTWYOP-UHFFFAOYSA-N","SMILES":"CC1=C(C=C2C(=C1OC)COC2=O)OCC(C(C)(C)O)O","Score":"674","MSMS.entropy.score":"0.653","Dot.product":"776","Reverse.dot.product":"816","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organoheterocyclic compounds","CF.Class":"Isocoumarans","CF.Subclass":"Isobenzofuranones","CF.Direct.parent":"Phthalides","RTP":"4.26"},{"Metabolite":"METHYL-[(E)-1-[2-[[5-(METHYLAMINOMETHYL)-2-FURYL]METHYLTHIO]ETHYLAMINO]-2-NITRO-VINYL]AMINE","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"1.24","Precursor.M.Z":"124.0756","Adduct":"[M+H-C5H11N3O2S]+","Collision.energy":"80","Entropy":"1.607","Total.intensity":"16082910","Prec.Purity":"0.973","Compound.name":"Desmethyl Ranitidine","IUPAC.or.systematic.name":"methyl-[(E)-1-[2-[[5-(methylaminomethyl)-2-furyl]methylthio]ethylamino]-2-nitro-vinyl]amine","RefMet.name":"","Database.ID":"10380064","Source.database":"PubChem","Formula":"C12H20N4O3S","InChIKey":"WZLBVRXZNDXPPW-XYOKQWHBSA-N","SMILES":"CNCC1=CC=C(O1)CSCCN/C(=C/[N+](=O)[O-])/NC","Score":"609","MSMS.entropy.score":"0.727","Dot.product":"812","Reverse.dot.product":"847","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organic nitrogen compounds","CF.Class":"Organonitrogen compounds","CF.Subclass":"Amines","CF.Direct.parent":"Aralkylamines","RTP":"3.87"},{"Metabolite":"LITHOCHOLIC ACID GLYCINE CONJUGATE","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"6.338","Precursor.M.Z":"416.3154","Adduct":"[M+H-H2O]+","Collision.energy":"20","Entropy":"3.181","Total.intensity":"3664486","Prec.Purity":"0.603","Compound.name":"Lithocholic acid glycine conjugate","IUPAC.or.systematic.name":"2-[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecan-14-yl]pentanamido]acetic acid","RefMet.name":"Lithocholic acid glycine conjugate","Database.ID":"HMDB0000698","Source.database":"HMDB","Formula":"C26H43NO4","InChIKey":"XBSQTYHEGZTYJE-OETIFKLTSA-N","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCC(O)=O","Score":"741","MSMS.entropy.score":"0.779","Dot.product":"819","Reverse.dot.product":"890","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Steroids and steroid derivatives","CF.Subclass":"Bile acids, alcohols and derivatives","CF.Direct.parent":"Glycinated bile acids and 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and lipid-like molecules","CF.Class":"Prenol lipids","CF.Subclass":"Diterpenoids","CF.Direct.parent":"Diterpenoids","RTP":"7.79"},{"Metabolite":"(1S,2R,5R,7R,9S,11R)-2,6,6,9-TETRAMETHYLTRICYCLO[5.4.0.02,9]UNDECANE-5,8,11-TRIOL","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"3.723","Precursor.M.Z":"219.1736","Adduct":"[M-2H2O+H]+","Collision.energy":"20","Entropy":"3.224","Total.intensity":"1174126","Prec.Purity":"0.706","Compound.name":"5-Hydroxyculmorin","IUPAC.or.systematic.name":"(1S,2R,5R,7R,9S,11R)-2,6,6,9-tetramethyltricyclo[5.4.0.02,9]undecane-5,8,11-triol","RefMet.name":"","Database.ID":"122706895","Source.database":"PubChem","Formula":"C15H26O3","InChIKey":"XFKGEQRMYJCXFK-YTAGIEBCSA-N","SMILES":"C[C@@]12CC[C@H](C([C@H]3[C@@H]1[C@@H](C[C@@]2(C3O)C)O)(C)C)O","Score":"783","MSMS.entropy.score":"0.863","Dot.product":"819","Reverse.dot.product":"875","MSMS.library.name":"MONA","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Prenol lipids","CF.Subclass":"Monoterpenoids","CF.Direct.parent":"Bicyclic monoterpenoids","RTP":"5.71"},{"Metabolite":"(3S,8R,9S,10R,13S,14S)-3-HYDROXY-10,13-DIMETHYL-1,2,3,4,7,8,9,11,12,14-DECAHYDROCYCLOPENTA[A]PHENANTHREN-17-ONE","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"5.595","Precursor.M.Z":"287.2006","Adduct":"[M+H]+","Collision.energy":"40","Entropy":"3.288","Total.intensity":"215585","Prec.Purity":"0.808","Compound.name":"3beta-hydroxyandrosta-5,15-dien-17-one","IUPAC.or.systematic.name":"(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-one","RefMet.name":"","Database.ID":"11055279","Source.database":"PubChem","Formula":"C19H26O2","InChIKey":"XGAZYVFYLADCPH-USOAJAOKSA-N","SMILES":"C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C=CC4=O)C)O","Score":"645","MSMS.entropy.score":"0.702","Dot.product":"731","Reverse.dot.product":"906","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Steroids and steroid derivatives","CF.Subclass":"Androstane steroids","CF.Direct.parent":"Androgens and 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LipidBlast","Formula":"C39H74O4","InChIKey":"XYWVOGAUZZCYCZ-CLFAGFIQNA-N","SMILES":"CCCCCCCC\\C=C/CCCCCCCCOCC(CO)OC(=O)CCCCCCC\\C=C/CCCCCCCC","Score":"348","MSMS.entropy.score":"0.65","Dot.product":"662","Reverse.dot.product":"847","MSMS.library.name":"LipidBlast-Pos","CF.Kingdom":"NA","CF.Superclass":"NA","CF.Class":"NA","CF.Subclass":"NA","CF.Direct.parent":"NA","RTP":"13.09"},{"Metabolite":"(3R,3AR)-3-(3-FURYL)-3A,7-DIMETHYL-3,4,5,6-TETRAHYDROISOBENZOFURAN-1-ONE","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"2.432","Precursor.M.Z":"233.1164","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"3.126","Total.intensity":"217318","Prec.Purity":"0.927","Compound.name":"Fraxinellone","IUPAC.or.systematic.name":"(3R,3aR)-3-(3-furyl)-3a,7-dimethyl-3,4,5,6-tetrahydroisobenzofuran-1-one","RefMet.name":"","Database.ID":"124039","Source.database":"PubChem","Formula":"C14H16O3","InChIKey":"XYYAFLHHHZVPRN-GXTWGEPZSA-N","SMILES":"CC1=C2C(=O)O[C@H]([C@@]2(CCC1)C)C3=COC=C3","Score":"267","MSMS.entropy.score":"0.692","Dot.product":"614","Reverse.dot.product":"712","MSMS.library.name":"NIST17 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MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Prenol lipids","CF.Subclass":"Monoterpenoids","CF.Direct.parent":"Bicyclic monoterpenoids","RTP":"8.34"},{"Metabolite":"N-[(2R,3R,4R,5R)-5,6-DIHYDROXY-1-OXO-4-{[(2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-3-{[(2S,3S,4R,5S,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXY}HEXAN-2-YL]ACETAMIDE","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"0.644","Precursor.M.Z":"204.0864","Adduct":"[M+H-C12H22O10]+","Collision.energy":"20","Entropy":"2.521","Total.intensity":"29073855","Prec.Purity":"0.728","Compound.name":"Lewis X 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ester","RefMet.name":"","Database.ID":"125416603","Source.database":"PubChem","Formula":"C24H32O15","InChIKey":"ZIUKDKVKRXUKAP-GOJYQDROSA-N","SMILES":"CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)/C=C\\C3=CC(=C(C=C3)O)OC)O)O)CO)O)O)O","Score":"809","MSMS.entropy.score":"0.833","Dot.product":"908","Reverse.dot.product":"981","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Phenylpropanoids and polyketides","CF.Class":"Cinnamic acids and derivatives","CF.Subclass":"Hydroxycinnamic acids and derivatives","CF.Direct.parent":"Coumaric acids and derivatives","RTP":"3.52"},{"Metabolite":"6-AMYL-4-KETO-2-METHYL-CYCLOHEX-2-ENE-1-CARBOXYLIC ACID ETHYL ESTER","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"11.091","Precursor.M.Z":"179.1426","Adduct":"[M+H-C3H6O2]+","Collision.energy":"20","Entropy":"2.91","Total.intensity":"953231","Prec.Purity":"0.644","Compound.name":"2-Cyclohexene-1-carboxylic acid, 2-methyl-4-oxo-6-pentyl-, ethyl ester","IUPAC.or.systematic.name":"6-amyl-4-keto-2-methyl-cyclohex-2-ene-1-carboxylic acid ethyl ester","RefMet.name":"","Database.ID":"100968","Source.database":"PubChem","Formula":"C15H24O3","InChIKey":"ZJLHQWGPVWXKME-UHFFFAOYSA-N","SMILES":"CCCCCC1CC(=O)C=C(C1C(=O)OCC)C","Score":"449","MSMS.entropy.score":"0.735","Dot.product":"669","Reverse.dot.product":"738","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organic oxygen compounds","CF.Class":"Organooxygen compounds","CF.Subclass":"Carbonyl compounds","CF.Direct.parent":"Ketones","RTP":"7.38"},{"Metabolite":"(2S)-3-HYDROXY-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPYL (13Z)-DOCOS-13-ENOATE","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"15.897","Precursor.M.Z":"692.6184","Adduct":"[M+NH4]+","Collision.energy":"20","Entropy":"1.835","Total.intensity":"1737079","Prec.Purity":"0.927","Compound.name":"DG(22:1(13Z)/18:2(9Z,12Z)/0:0)","IUPAC.or.systematic.name":"(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (13Z)-docos-13-enoate","RefMet.name":"","Database.ID":"HMDB0007625","Source.database":"HMDB","Formula":"C43H78O5","InChIKey":"ZLQICTBXADUIDP-FUEJHESBSA-N","SMILES":"[H][C@](CO)(COC(=O)CCCCCCCCCCC\\C=C/CCCCCCCC)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC","Score":"684","MSMS.entropy.score":"0.81","Dot.product":"863","Reverse.dot.product":"949","MSMS.library.name":"LipidBlast-Pos","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Glycerolipids","CF.Subclass":"Diradylglycerols","CF.Direct.parent":"1,2-diacylglycerols","RTP":"12.88"},{"Metabolite":"DIPHENYL(4-PIPERIDINYL)METHANOL","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"5.62","Precursor.M.Z":"268.1692","Adduct":"[M+H]+","Collision.energy":"20","Entropy":"1.377","Total.intensity":"3352671","Prec.Purity":"0.948","Compound.name":"diphenyl(4-piperidinyl)methanol","IUPAC.or.systematic.name":"","RefMet.name":"","Database.ID":"CHEBI:93706","Source.database":"ChEBI","Formula":"C18H21NO","InChIKey":"ZMISODWVFHHWNR-UHFFFAOYSA-N","SMILES":"C1CNCCC1C(C2=CC=CC=C2)(C3=CC=CC=C3)O","Score":"952","MSMS.entropy.score":"0.878","Dot.product":"983","Reverse.dot.product":"988","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Benzenoids","CF.Class":"Benzene and substituted derivatives","CF.Subclass":"Diphenylmethanes","CF.Direct.parent":"Diphenylmethanes","RTP":"7.43"},{"Metabolite":"1,3,3A,4,5,6,7,8,9,10,11,12,13,13A-TETRADECAHYDROCYCLODODECA[C]FURAN","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"11.551","Precursor.M.Z":"109.1007","Adduct":"[M+H-C6H14O]+","Collision.energy":"20","Entropy":"1.655","Total.intensity":"1069942","Prec.Purity":"0.908","Compound.name":"Tetradecahydrocyclododeca[c]furan","IUPAC.or.systematic.name":"1,3,3a,4,5,6,7,8,9,10,11,12,13,13a-tetradecahydrocyclododeca[c]furan","RefMet.name":"","Database.ID":"170687","Source.database":"PubChem","Formula":"C14H26O","InChIKey":"ZOMKNVYKXOZLFE-UHFFFAOYSA-N","SMILES":"C1CCCCCC2COCC2CCCC1","Score":"690","MSMS.entropy.score":"0.914","Dot.product":"873","Reverse.dot.product":"906","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organoheterocyclic compounds","CF.Class":"Tetrahydrofurans","CF.Subclass":"","CF.Direct.parent":"Tetrahydrofurans","RTP":"8.48"},{"Metabolite":"3,4,7-TRIMETHYL-2E,6-OCTADIEN-1-OL","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"11.563","Precursor.M.Z":"151.1474","Adduct":"[M+H-H2O]+","Collision.energy":"20","Entropy":"2.233","Total.intensity":"1618720","Prec.Purity":"0.739","Compound.name":"3,4,7-Trimethyl-2E,6-octadien-1-ol","IUPAC.or.systematic.name":"","RefMet.name":"","Database.ID":"LMFA05000125","Source.database":"LipidMaps","Formula":"C11H20O","InChIKey":"ZPIKDJYPRJOHLN-YRNVUSSQSA-N","SMILES":"OC/C=C(/C(CC=C(C)C)C)\\C","Score":"751","MSMS.entropy.score":"0.84","Dot.product":"881","Reverse.dot.product":"919","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Prenol lipids","CF.Subclass":"Monoterpenoids","CF.Direct.parent":"Acyclic monoterpenoids","RTP":"6.14"},{"Metabolite":"(E)-N-(4-ACETAMIDOBUTYL)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLAMIDE","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"1.935","Precursor.M.Z":"131.1175","Adduct":"[M+H-C10H8O3]+","Collision.energy":"20","Entropy":"1.277","Total.intensity":"11360249","Prec.Purity":"0.652","Compound.name":"(E)-N-(4-Acetamidobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide","IUPAC.or.systematic.name":"(E)-N-(4-acetamidobutyl)-3-(4-hydroxy-3-methoxy-phenyl)acrylamide","RefMet.name":"","Database.ID":"23928118","Source.database":"PubChem","Formula":"C16H22N2O4","InChIKey":"ZVMGKOAHBAIHLO-SOFGYWHQSA-N","SMILES":"CC(=O)NCCCCNC(=O)/C=C/C1=CC(=C(C=C1)O)OC","Score":"572","MSMS.entropy.score":"0.74","Dot.product":"712","Reverse.dot.product":"725","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Phenylpropanoids and polyketides","CF.Class":"Cinnamic acids and derivatives","CF.Subclass":"Hydroxycinnamic acids and derivatives","CF.Direct.parent":"Hydroxycinnamic acids and derivatives","RTP":"4.26"},{"Metabolite":"5-ACETYL-2,6-DIMETHYL-2,3-DIHYDRO-1H-PYRIDIN-4-ONE","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"1.344","Precursor.M.Z":"150.0913","Adduct":"[M+H-H2O]+","Collision.energy":"40","Entropy":"2.303","Total.intensity":"7955516","Prec.Purity":"0.966","Compound.name":"5-ethanoyl-2,6-dimethyl-2,3-dihydro-1H-pyridin-4-one","IUPAC.or.systematic.name":"5-acetyl-2,6-dimethyl-2,3-dihydro-1H-pyridin-4-one","RefMet.name":"","Database.ID":"45359374","Source.database":"PubChem","Formula":"C9H13NO2","InChIKey":"ZVVZLQBYQRVNQJ-UHFFFAOYSA-N","SMILES":"CC1CC(=O)C(=C(N1)C)C(=O)C","Score":"708","MSMS.entropy.score":"0.721","Dot.product":"768","Reverse.dot.product":"776","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organoheterocyclic compounds","CF.Class":"Pyridines and derivatives","CF.Subclass":"Hydropyridines","CF.Direct.parent":"Tetrahydropyridines","RTP":"2.98"},{"Metabolite":"7-METHYLINDANE-4-CARBOXYLIC ACID ETHYL ESTER","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"3.114","Precursor.M.Z":"177.091","Adduct":"[M+H-C2H4]+","Collision.energy":"40","Entropy":"2.599","Total.intensity":"586065","Prec.Purity":"0.836","Compound.name":"Ethyl 7-methyl-2,3-dihydro-1H-indene-4-carboxylate","IUPAC.or.systematic.name":"7-methylindane-4-carboxylic acid ethyl ester","RefMet.name":"","Database.ID":"116991","Source.database":"PubChem","Formula":"C13H16O2","InChIKey":"ZZUHUGVNICWMQB-UHFFFAOYSA-N","SMILES":"CCOC(=O)C1=C2CCCC2=C(C=C1)C","Score":"765","MSMS.entropy.score":"0.761","Dot.product":"864","Reverse.dot.product":"948","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Benzenoids","CF.Class":"Indanes","CF.Subclass":"","CF.Direct.parent":"Indanes","RTP":"6.28"},{"Metabolite":"(4AR,5R,6AS,6BR,8AR,10S,12AR,14BS)-10-[(2R,3R,4R,5S,6R)-3-ACETAMIDO-4,5-DIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-5-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"5.593","Precursor.M.Z":"204.0859","Adduct":"[M+H-C30H48O4]+","Collision.energy":"20","Entropy":"1.648","Total.intensity":"2542870","Prec.Purity":"0.989","Compound.name":"(4Ar,5R,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid","IUPAC.or.systematic.name":"(4aR,5R,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid","RefMet.name":"","Database.ID":"75411913","Source.database":"PubChem","Formula":"C38H61NO9","InChIKey":"ZZVZUHRMTUSANL-ZCPAVAOISA-N","SMILES":"CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4(C3CC=C5[C@]4(C[C@H]([C@@]6([C@H]5CC(CC6)(C)C)C(=O)O)O)C)C)C)CO)O)O","Score":"921","MSMS.entropy.score":"0.866","Dot.product":"965","Reverse.dot.product":"971","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Prenol lipids","CF.Subclass":"Terpene glycosides","CF.Direct.parent":"Triterpene glycosides","RTP":"8.09"}]
}

}